data_vb41f
# start Validation Reply Form
_vrf_PLAT097_vb41f               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.42 eA-3
RESPONSE: This peak near the silicon atom is likely associated with disorder that cannot be properly refined (SOF < 10%))
;
# Added during the CSD deposition process: Monday 17 March 2025 04:33 PM
# end Validation Reply Form

_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_name
_audit_author_email
_audit_author_address
'Bezzubov, S.I.' bezzubov@igic.ras.ru
;
Kurnakov Institute of General and Inorganic Chemistry
X-ray laboratory
Leninskii pr. 31
Moscow
119991
Russia
;

_audit_contact_author_address    ?
_audit_contact_author_email      ?
_audit_contact_author_phone      ?
_publ_contact_author_id_orcid    ?
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H64 N4 O12 Si2, C H2 Cl2'
_chemical_formula_sum            'C53 H66 Cl2 N4 O12 Si2'
_chemical_formula_weight         1078.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9613(4)
_cell_length_b                   16.8169(5)
_cell_length_c                   27.4288(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.0190(10)
_cell_angle_gamma                90
_cell_volume                     5904.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0749 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.9135.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            93317
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         1.863
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9399
_reflns_number_total             11536
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.416
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         11536
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.1027
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1628P)²+16.7071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2792
_refine_ls_wR_factor_ref         0.2949
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N013-C019 = N9-C019
 1.47 with sigma of 0.003
 O4-N017 \\sim O00R-N017 \\sim O2-N7 \\sim O01H-N7
 with sigma of 0.01
 O3-N013 \\sim O014-N9 \\sim O00Q-N013 \\sim O1-N9
 with sigma of 0.01
 N7-C01K \\sim N017-C01K
 with sigma of 0.01
 Cl02-C020 \\sim Cl02-C3 \\sim Cl3-C020 \\sim Cl-C3
 with sigma of 0.01
 C4-C01L \\sim C01Z-C01L \\sim C4-C022 \\sim C12-C01Z
 with sigma of 0.01
 C10-C1 \\sim C9-C021 \\sim C10-C01R \\sim C021-C01R
 with sigma of 0.01
 O01H-N017 \\sim O00R-N017 \\sim O2-N7 \\sim O4-N7
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C020) = Uanis(C3)
Uanis(C01Z) = Uanis(C4)
Uanis(C10) = Uanis(C021)
Uanis(O4) = Uanis(N7) = Uanis(O2)
Uanis(C019) = Uanis(N9) = Uanis(N013) = Uanis(O3) = Uanis(O014) = Uanis(O1) =
Uanis(O00Q)
Uanis(C00X) = Uanis(C019) = Uanis(C01B)
4. Others
 Fixed Sof: Cl(0.6) O00Q(0.5) O00R(0.5) N013(0.5) O014(0.5) N017(0.5)
 O01H(0.5) H01M(0.5) H01N(0.5) H01K(0.5) H01L(0.5) H01Z(0.5) H(0.5) HA(0.5)
 HB(0.5) C01Z(0.5) H4(0.5) HK(0.5) C020(0.4) H02F(0.4) H02G(0.4) C021(0.5)
 H02A(0.5) H02B(0.5) C022(0.5) H02C(0.5) H02D(0.5) H02E(0.5) Cl3(0.4) C1(0.5)
 H1A(0.5) H1B(0.5) H1C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C12(0.5)
 H12A(0.5) H12B(0.5) H12C(0.5) C3(0.6) H3A(0.6) H3B(0.6) O2(0.5) O4(0.5)
 O1(0.5) O3(0.5) N7(0.5) N9(0.5) C4(0.5) H4A(0.5) H4B(0.5) C10(0.5) H10A(0.5)
 H10B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00N(H00C,H00D), C00V(H00F,H00G), C011(H01A,H01B), C018(H01C,
 H01D), C01L(H01M,H01N), C01L(H01K,H01L), C01P(H01U,H01V), C01R(H01Z,H),
 C01R(HA,HB), C01Z(H4,HK), C020(H02F,H02G), C021(H02A,H02B), C3(H3A,H3B),
 C4(H4A,H4B), C10(H10A,H10B)
5.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00P(H00P), C00S(H00S), C00T(H00T), C00X(H00X), C01B(H01E),
 C01I(H01I), C01J(H01J)
5.c Idealised Me refined as rotating group:
 C01G(H01F,H01G,H01H), C01M(H01O,H01P,H01Q), C01O(H01R,H01S,H01T), C01Q(H01W,
 H01X,H01Y), C01S(H01,HC,HD), C01T(H1,HE,HF), C01W(H2,HG,HH), C01Y(H3,HI,HJ),
 C022(H02C,H02D,H02E), C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C),
 C8(H8A,H8B,H8C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si01 Si 0.32075(9) 0.88540(7) 0.44784(4) 0.0365(3) Uani 1 1 d . . . . .
Cl02 Cl 0.06815(13) 0.68472(10) 0.50231(5) 0.0718(4) Uani 1 1 d D . . . .
Si03 Si 1.05879(11) 0.95697(9) 0.65885(6) 0.0565(4) Uani 1 1 d . . . . .
O004 O 0.50860(17) 0.73610(13) 0.60859(8) 0.0228(5) Uani 1 1 d . . . . .
O005 O 0.5650(2) 0.79799(14) 0.72296(10) 0.0330(6) Uani 1 1 d . . . . .
O006 O 0.7589(2) 0.74262(19) 0.65129(11) 0.0442(8) Uani 1 1 d . . . . .
O007 O 0.7073(2) 0.7232(2) 0.53766(11) 0.0471(8) Uani 1 1 d . . . . .
Cl Cl -0.0433(3) 0.6914(3) 0.40352(13) 0.1011(13) Uani 0.6 1 d D . P A 1
O009 O 0.7316(3) 0.45132(17) 0.75415(14) 0.0525(9) Uani 1 1 d . . . . .
O00A O 0.5775(3) 0.42630(17) 0.71418(14) 0.0543(9) Uani 1 1 d . . . . .
N00B N 0.6458(3) 0.47237(18) 0.73266(13) 0.0371(8) Uani 1 1 d . . . . .
C00C C 0.5036(2) 0.66516(19) 0.70869(11) 0.0209(6) Uani 1 1 d . . . . .
C00E C 0.5237(3) 0.5839(2) 0.71068(12) 0.0240(7) Uani 1 1 d . . . . .
H00E H 0.470190 0.546706 0.699173 0.029 Uiso 1 1 calc R U . . .
C00F C 0.5845(3) 0.71777(19) 0.72593(12) 0.0233(7) Uani 1 1 d . . . . .
C00G C 0.4301(2) 0.68035(19) 0.59855(12) 0.0210(6) Uani 1 1 d . . . . .
C00H C 0.4211(3) 0.6386(2) 0.55357(12) 0.0267(7) Uani 1 1 d . . . . .
C00I C 0.3672(3) 0.6631(2) 0.63388(12) 0.0241(7) Uani 1 1 d . . . . .
C00J C 0.6232(3) 0.55826(19) 0.72973(12) 0.0242(7) Uani 1 1 d . . . . .
C00K C 0.6859(3) 0.6911(2) 0.74342(12) 0.0252(7) Uani 1 1 d . . . . .
C00L C 0.5075(3) 0.6468(2) 0.52245(12) 0.0302(8) Uani 1 1 d . . . . .
H00A H 0.520698 0.703788 0.516696 0.036 Uiso 1 1 calc R U . . .
H00B H 0.486175 0.620931 0.490019 0.036 Uiso 1 1 calc R U . . .
O00M O 0.1132(3) 0.5197(3) 0.59030(16) 0.0768(13) Uani 1 1 d . . . . .
C00N C 0.3957(3) 0.6953(2) 0.68617(12) 0.0247(7) Uani 1 1 d . . . . .
H00C H 0.343348 0.677631 0.706550 0.030 Uiso 1 1 calc R U . . .
H00D H 0.395675 0.754151 0.685473 0.030 Uiso 1 1 calc R U . . .
O00O O 0.1713(3) 0.4865(2) 0.52188(16) 0.0746(12) Uani 1 1 d . . . . .
C00P C 0.7045(3) 0.6096(2) 0.74550(12) 0.0239(7) Uani 1 1 d . . . . .
H00P H 0.772217 0.589650 0.757626 0.029 Uiso 1 1 calc R U . . .
O00Q O 0.6247(6) 0.3769(4) 0.5972(2) 0.0484(5) Uani 0.5 1 d D . P B 1
O00R O 1.1951(6) 0.5929(5) 0.7294(3) 0.057(2) Uiso 0.5 1 d D . P C 2
C00S C 0.2848(3) 0.6111(2) 0.62150(15) 0.0337(8) Uani 1 1 d . . . . .
H00S H 0.239198 0.599359 0.644482 0.040 Uiso 1 1 calc R U . . .
C00T C 0.3386(3) 0.5871(2) 0.54169(14) 0.0360(9) Uani 1 1 d . . . . .
H00T H 0.329061 0.559352 0.511135 0.043 Uiso 1 1 calc R U . . .
C00U C 0.4241(3) 0.8345(2) 0.55061(14) 0.0299(8) Uani 1 1 d . . . . .
C00V C 0.4687(3) 0.8164(2) 0.60167(13) 0.0281(7) Uani 1 1 d . . . . .
H00F H 0.526277 0.854259 0.612591 0.034 Uiso 1 1 calc R U . . .
H00G H 0.414490 0.824574 0.622882 0.034 Uiso 1 1 calc R U . . .
C00X C 0.6021(4) 0.5319(3) 0.56861(15) 0.0484(5) Uani 1 1 d . . . . .
H00X H 0.538622 0.502697 0.563597 0.058 Uiso 1 1 calc R U . . .
C00Y C 0.8505(3) 0.7159(3) 0.67886(17) 0.0442(11) Uani 1 1 d . . . . .
C00Z C 0.6066(3) 0.6078(2) 0.54927(13) 0.0338(9) Uani 1 1 d . . . . .
C010 C 0.3837(3) 0.8523(2) 0.50975(14) 0.0338(8) Uani 1 1 d . . . . .
C011 C 0.7772(3) 0.7479(2) 0.75625(16) 0.0372(9) Uani 1 1 d . . . . .
H01A H 0.755272 0.802557 0.745985 0.045 Uiso 1 1 calc R U . . .
H01B H 0.800737 0.747943 0.792378 0.045 Uiso 1 1 calc R U . . .
C012 C 0.8653(3) 0.7218(2) 0.73007(17) 0.0404(10) Uani 1 1 d . . . . .
N013 N 0.7022(6) 0.4161(3) 0.6118(3) 0.0484(5) Uani 0.5 1 d D . P B 1
O014 O 0.7492(6) 0.3942(4) 0.6470(2) 0.0484(5) Uani 0.5 1 d D . P B 2
C015 C 0.2694(3) 0.5761(2) 0.57510(16) 0.0395(9) Uani 1 1 d . . . . .
N016 N 0.1791(4) 0.5245(3) 0.56132(18) 0.0617(12) Uani 1 1 d . . . . .
N017 N 1.1304(6) 0.6193(5) 0.7529(3) 0.050(3) Uiso 0.5 1 d D . P C 2
C018 C 0.7491(3) 0.8282(3) 0.64407(17) 0.0447(11) Uani 1 1 d . . . . .
H01C H 0.710327 0.850348 0.669337 0.054 Uiso 1 1 calc R U . . .
H01D H 0.707051 0.838489 0.611324 0.054 Uiso 1 1 calc R U . . .
C019 C 0.6922(4) 0.4991(2) 0.59549(15) 0.0484(5) Uani 1 1 d D . . . .
C01A C 0.8486(4) 0.8705(3) 0.64696(19) 0.0501(12) Uani 1 1 d . . . . .
C01B C 0.7845(4) 0.5398(3) 0.60438(15) 0.0484(5) Uani 1 1 d . . . . .
H01E H 0.844000 0.515859 0.623373 0.058 Uiso 1 1 calc R U . . .
C01C C 0.7013(3) 0.6481(3) 0.55673(14) 0.0397(10) Uani 1 1 d . . . . .
C01D C 0.4261(3) 0.8988(2) 0.40886(16) 0.0393(9) Uani 1 1 d . . . . .
C01E C 0.9205(3) 0.6772(4) 0.65311(18) 0.0552(14) Uani 1 1 d . . . . .
C01F C 0.7917(3) 0.6162(3) 0.58576(16) 0.0495(12) Uani 1 1 d . . . . .
C01G C 0.4775(4) 0.8184(3) 0.40170(19) 0.0497(11) Uani 1 1 d . . . . .
H01F H 0.505005 0.795535 0.434009 0.075 Uiso 1 1 calc R U . . .
H01G H 0.534835 0.825955 0.382716 0.075 Uiso 1 1 calc R U . . .
H01H H 0.425580 0.782198 0.383816 0.075 Uiso 1 1 calc R U . . .
O01H O 1.1337(9) 0.6088(7) 0.7974(4) 0.087(3) Uiso 0.5 1 d D . P C 2
C01I C 1.0139(3) 0.6498(4) 0.6799(2) 0.0638(17) Uani 1 1 d . . . . .
H01I H 1.063932 0.623642 0.663674 0.077 Uiso 1 1 calc R U . . .
C01J C 0.9600(3) 0.6950(3) 0.75617(19) 0.0490(12) Uani 1 1 d . . . . .
H01J H 0.974389 0.699727 0.791088 0.059 Uiso 1 1 calc R U . . .
C01K C 1.0327(3) 0.6613(4) 0.7303(2) 0.0601(16) Uani 1 1 d D . . . .
C01L C 0.7347(4) 0.7232(4) 0.4888(2) 0.0673(17) Uani 1 1 d D . . . .
H01M H 0.674395 0.708232 0.463709 0.081 Uiso 0.5 1 calc R U P D 2
H01N H 0.793569 0.686600 0.486509 0.081 Uiso 0.5 1 calc R U P D 2
H01K H 0.682287 0.691002 0.467204 0.081 Uiso 0.5 1 calc R U P E 1
H01L H 0.802948 0.696125 0.490290 0.081 Uiso 0.5 1 calc R U P E 1
C01M C 0.5083(4) 0.9576(3) 0.43248(19) 0.0571(13) Uani 1 1 d . . . . .
H01O H 0.476994 1.010608 0.433012 0.086 Uiso 1 1 calc R U . . .
H01P H 0.566028 0.959374 0.413324 0.086 Uiso 1 1 calc R U . . .
H01Q H 0.534766 0.940766 0.466335 0.086 Uiso 1 1 calc R U . . .
C01N C 0.9296(4) 0.9056(3) 0.6509(2) 0.0536(12) Uani 1 1 d . . . . .
C01O C 0.2258(4) 0.8089(4) 0.4215(2) 0.0638(14) Uani 1 1 d . . . . .
H01R H 0.261835 0.758008 0.419882 0.096 Uiso 1 1 calc R U . . .
H01S H 0.193629 0.824930 0.388234 0.096 Uiso 1 1 calc R U . . .
H01T H 0.171561 0.803315 0.442478 0.096 Uiso 1 1 calc R U . . .
C01P C 0.8911(4) 0.6640(4) 0.59765(19) 0.0666(18) Uani 1 1 d . . . . .
H01U H 0.881612 0.716096 0.580740 0.080 Uiso 1 1 calc R U . . .
H01V H 0.948550 0.635633 0.585157 0.080 Uiso 1 1 calc R U . . .
C01Q C 0.2551(5) 0.9816(3) 0.45568(19) 0.0626(15) Uani 1 1 d . . . . .
H01W H 0.206573 0.975137 0.479421 0.094 Uiso 1 1 calc R U . . .
H01X H 0.216470 0.998827 0.423835 0.094 Uiso 1 1 calc R U . . .
H01Y H 0.307688 1.021756 0.467931 0.094 Uiso 1 1 calc R U . . .
C01R C 0.5377(5) 0.8294(3) 0.76873(19) 0.0584(14) Uani 1 1 d D . . . .
H01Z H 0.592382 0.814239 0.796536 0.070 Uiso 0.5 1 calc R U P F 1
H H 0.470980 0.805366 0.774622 0.070 Uiso 0.5 1 calc R U P F 1
HA H 0.600899 0.835692 0.793829 0.070 Uiso 0.5 1 calc R U P G 2
HB H 0.488457 0.793285 0.781978 0.070 Uiso 0.5 1 calc R U P G 2
C01S C 0.3771(5) 0.9316(4) 0.35820(18) 0.0648(15) Uani 1 1 d . . . . .
H01 H 0.321351 0.895803 0.343184 0.097 Uiso 1 1 calc R U . . .
HC H 0.430758 0.935304 0.336781 0.097 Uiso 1 1 calc R U . . .
HD H 0.347966 0.984475 0.362307 0.097 Uiso 1 1 calc R U . . .
C01T C 1.2365(5) 0.9612(5) 0.6125(3) 0.082(2) Uani 1 1 d . . . . .
H1 H 1.224479 1.018781 0.610814 0.123 Uiso 1 1 calc R U . . .
HE H 1.271820 0.944766 0.585051 0.123 Uiso 1 1 calc R U . . .
HF H 1.280354 0.947902 0.643861 0.123 Uiso 1 1 calc R U . . .
C01V C 1.1279(5) 0.9164(4) 0.6088(2) 0.0645(14) Uani 1 1 d . . . . .
C01W C 1.1329(5) 0.9323(5) 0.7209(2) 0.0733(17) Uani 1 1 d . . . . .
H2 H 1.087665 0.939780 0.746000 0.110 Uiso 1 1 calc R U . . .
HG H 1.193815 0.967323 0.728081 0.110 Uiso 1 1 calc R U . . .
HH H 1.156159 0.876827 0.721198 0.110 Uiso 1 1 calc R U . . .
C01Y C 1.0619(5) 0.9341(5) 0.5575(2) 0.086(2) Uani 1 1 d . . . . .
H3 H 0.997202 0.903058 0.553707 0.129 Uiso 1 1 calc R U . . .
HI H 1.102104 0.919573 0.531398 0.129 Uiso 1 1 calc R U . . .
HJ H 1.044984 0.990925 0.555091 0.129 Uiso 1 1 calc R U . . .
C01Z C 0.7660(12) 0.8091(6) 0.4831(4) 0.062(3) Uani 0.5 1 d D . P H 2
H4 H 0.704813 0.843925 0.484170 0.075 Uiso 0.5 1 calc R U P H 2
HK H 0.820930 0.823958 0.510822 0.075 Uiso 0.5 1 calc R U P H 2
C020 C 0.058(4) 0.6175(11) 0.4534(3) 0.075(3) Uani 0.4 1 d D . P I 2
H02F H 0.127427 0.592098 0.453583 0.090 Uiso 0.4 1 calc R U P I 2
H02G H 0.008342 0.575219 0.458826 0.090 Uiso 0.4 1 calc R U P I 2
C021 C 0.5267(11) 0.9187(5) 0.7673(6) 0.067(3) Uani 0.5 1 d D . P J 1
H02A H 0.592985 0.944078 0.762067 0.080 Uiso 0.5 1 calc R U P J 1
H02B H 0.507615 0.938740 0.798684 0.080 Uiso 0.5 1 calc R U P J 1
C022 C 0.8413(8) 0.8358(6) 0.4935(3) 0.051(2) Uani 0.5 1 d D . P H 1
H02C H 0.852411 0.890013 0.482352 0.076 Uiso 0.5 1 calc R U P H 1
H02D H 0.900176 0.802139 0.488033 0.076 Uiso 0.5 1 calc R U P H 1
H02E H 0.836037 0.836416 0.528741 0.076 Uiso 0.5 1 calc R U P H 1
Cl3 Cl 0.0184(6) 0.6597(4) 0.39558(16) 0.1021(19) Uani 0.4 1 d D . P I 2
C1 C 0.4447(11) 0.9445(9) 0.7992(6) 0.096(5) Uani 0.5 1 d D . P J 2
H1A H 0.429079 1.000946 0.793088 0.144 Uiso 0.5 1 calc R U P J 2
H1B H 0.496925 0.938862 0.828979 0.144 Uiso 0.5 1 calc R U P J 2
H1C H 0.380721 0.916369 0.803854 0.144 Uiso 0.5 1 calc R U P J 2
C9 C 0.4408(11) 0.9366(8) 0.7246(5) 0.084(4) Uani 0.5 1 d D . P J 1
H9A H 0.469001 0.933621 0.693533 0.126 Uiso 0.5 1 calc R U P J 1
H9B H 0.413233 0.990077 0.728499 0.126 Uiso 0.5 1 calc R U P J 1
H9C H 0.384458 0.897542 0.724122 0.126 Uiso 0.5 1 calc R U P J 1
C12 C 0.8061(13) 0.8214(9) 0.4349(5) 0.095(5) Uani 0.5 1 d D . P H 2
H12A H 0.877948 0.801654 0.437919 0.142 Uiso 0.5 1 calc R U P H 2
H12B H 0.804766 0.878275 0.426949 0.142 Uiso 0.5 1 calc R U P H 2
H12C H 0.761716 0.792431 0.408583 0.142 Uiso 0.5 1 calc R U P H 2
C3 C 0.049(2) 0.6390(8) 0.4444(4) 0.075(3) Uani 0.6 1 d D . P A 1
H3A H 0.116243 0.637249 0.431322 0.090 Uiso 0.6 1 calc R U P A 1
H3B H 0.025099 0.583626 0.447515 0.090 Uiso 0.6 1 calc R U P A 1
O2 O 1.2006(4) 0.6211(6) 0.7414(3) 0.0475(11) Uani 0.5 1 d D . P C 1
O4 O 1.1461(4) 0.6496(5) 0.8065(2) 0.0475(11) Uani 0.5 1 d D . P C 1
O1 O 0.5921(6) 0.3828(4) 0.6074(2) 0.0484(5) Uani 0.5 1 d D . P B 2
O3 O 0.7813(6) 0.3898(4) 0.6354(2) 0.0484(5) Uani 0.5 1 d D . P B 1
N7 N 1.1330(5) 0.6456(7) 0.7628(2) 0.0475(11) Uani 0.5 1 d D . P C 1
N9 N 0.6754(5) 0.4206(3) 0.6170(3) 0.0484(5) Uani 0.5 1 d D . P B 2
C4 C 0.7420(11) 0.8031(6) 0.4649(5) 0.062(3) Uani 0.5 1 d D . P H 1
H4A H 0.747025 0.797678 0.429390 0.075 Uiso 0.5 1 calc R U P H 1
H4B H 0.681350 0.837075 0.468591 0.075 Uiso 0.5 1 calc R U P H 1
C10 C 0.4870(11) 0.9094(6) 0.7556(5) 0.067(3) Uani 0.5 1 d D . P J 2
H10A H 0.539003 0.946112 0.745088 0.080 Uiso 0.5 1 calc R U P J 2
H10B H 0.429281 0.902866 0.727574 0.080 Uiso 0.5 1 calc R U P J 2
C8 C 1.0368(5) 1.0643(4) 0.6552(3) 0.0764(18) Uani 1 1 d . . . . .
H8A H 1.008778 1.079034 0.621132 0.115 Uiso 1 1 calc R U . . .
H8B H 1.103107 1.092091 0.665563 0.115 Uiso 1 1 calc R U . . .
H8C H 0.986869 1.079322 0.676951 0.115 Uiso 1 1 calc R U . . .
C2 C 1.1499(5) 0.8268(4) 0.6149(2) 0.0660(15) Uani 1 1 d . . . . .
H2A H 1.196256 0.817264 0.646184 0.099 Uiso 1 1 calc R U . . .
H2B H 1.183428 0.807761 0.587490 0.099 Uiso 1 1 calc R U . . .
H2C H 1.083987 0.798250 0.615000 0.099 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si01 C010 1.851(4) . ?
Si01 C01D 1.876(5) . ?
Si01 C01O 1.847(5) . ?
Si01 C01Q 1.856(5) . ?
Cl02 C020 1.743(9) . ?
Cl02 C3 1.748(8) . ?
Si03 C01N 1.867(5) . ?
Si03 C01V 1.881(6) . ?
Si03 C01W 1.865(6) . ?
Si03 C8 1.827(7) . ?
O004 C00G 1.379(4) . ?
O004 C00V 1.448(4) . ?
O005 C00F 1.373(4) . ?
O005 C01R 1.456(5) . ?
O006 C00Y 1.379(4) . ?
O006 C018 1.456(5) . ?
O007 C01C 1.374(5) . ?
O007 C01L 1.439(6) . ?
Cl C3 1.747(9) . ?
O009 N00B 1.226(5) . ?
O00A N00B 1.225(4) . ?
N00B C00J 1.473(4) . ?
C00C C00E 1.392(5) . ?
C00C C00F 1.397(5) . ?
C00C C00N 1.524(4) . ?
C00E H00E 0.9500 . ?
C00E C00J 1.382(5) . ?
C00F C00K 1.400(5) . ?
C00G C00H 1.408(5) . ?
C00G C00I 1.392(5) . ?
C00H C00L 1.517(5) . ?
C00H C00T 1.375(6) . ?
C00I C00N 1.524(5) . ?
C00I C00S 1.381(5) . ?
C00J C00P 1.378(5) . ?
C00K C00P 1.391(5) . ?
C00K C011 1.518(5) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00L C00Z 1.525(5) . ?
O00M N016 1.257(7) . ?
C00N H00C 0.9900 . ?
C00N H00D 0.9900 . ?
O00O N016 1.247(6) . ?
C00P H00P 0.9500 . ?
O00Q N013 1.215(7) . ?
O00R N017 1.218(7) . ?
C00S H00S 0.9500 . ?
C00S C015 1.388(6) . ?
C00T H00T 0.9500 . ?
C00T C015 1.391(6) . ?
C00U C00V 1.461(5) . ?
C00U C010 1.198(5) . ?
C00V H00F 0.9900 . ?
C00V H00G 0.9900 . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.387(6) . ?
C00X C019 1.393(6) . ?
C00Y C012 1.391(7) . ?
C00Y C01E 1.395(7) . ?
C00Z C01C 1.389(6) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C012 1.506(7) . ?
C012 C01J 1.395(5) . ?
N013 C019 1.465(3) . ?
N013 O3 1.208(6) . ?
O014 N9 1.242(6) . ?
C015 N016 1.459(6) . ?
N017 O01H 1.228(7) . ?
N017 C01K 1.497(8) . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C018 C01A 1.464(6) . ?
C019 C01B 1.366(7) . ?
C019 N9 1.477(3) . ?
C01A C01N 1.194(7) . ?
C01B H01E 0.9500 . ?
C01B C01F 1.391(7) . ?
C01C C01F 1.415(6) . ?
C01D C01G 1.535(6) . ?
C01D C01M 1.521(6) . ?
C01D C01S 1.536(6) . ?
C01E C01I 1.392(6) . ?
C01E C01P 1.526(8) . ?
C01F C01P 1.509(8) . ?
C01G H01F 0.9800 . ?
C01G H01G 0.9800 . ?
C01G H01H 0.9800 . ?
C01I H01I 0.9500 . ?
C01I C01K 1.380(8) . ?
C01J H01J 0.9500 . ?
C01J C01K 1.386(8) . ?
C01K N7 1.480(6) . ?
C01L H01M 0.9900 . ?
C01L H01N 0.9900 . ?
C01L H01K 0.9900 . ?
C01L H01L 0.9900 . ?
C01L C01Z 1.515(9) . ?
C01L C4 1.505(8) . ?
C01M H01O 0.9800 . ?
C01M H01P 0.9800 . ?
C01M H01Q 0.9800 . ?
C01O H01R 0.9800 . ?
C01O H01S 0.9800 . ?
C01O H01T 0.9800 . ?
C01P H01U 0.9900 . ?
C01P H01V 0.9900 . ?
C01Q H01W 0.9800 . ?
C01Q H01X 0.9800 . ?
C01Q H01Y 0.9800 . ?
C01R H01Z 0.9900 . ?
C01R H 0.9900 . ?
C01R HA 0.9900 . ?
C01R HB 0.9900 . ?
C01R C021 1.509(8) . ?
C01R C10 1.515(9) . ?
C01S H01 0.9800 . ?
C01S HC 0.9800 . ?
C01S HD 0.9800 . ?
C01T H1 0.9800 . ?
C01T HE 0.9800 . ?
C01T HF 0.9800 . ?
C01T C01V 1.587(8) . ?
C01V C01Y 1.557(8) . ?
C01V C2 1.538(9) . ?
C01W H2 0.9800 . ?
C01W HG 0.9800 . ?
C01W HH 0.9800 . ?
C01Y H3 0.9800 . ?
C01Y HI 0.9800 . ?
C01Y HJ 0.9800 . ?
C01Z H4 0.9900 . ?
C01Z HK 0.9900 . ?
C01Z C12 1.508(9) . ?
C020 H02F 0.9900 . ?
C020 H02G 0.9900 . ?
C020 Cl3 1.742(10) . ?
C021 H02A 0.9900 . ?
C021 H02B 0.9900 . ?
C021 C9 1.515(9) . ?
C022 H02C 0.9800 . ?
C022 H02D 0.9800 . ?
C022 H02E 0.9800 . ?
C022 C4 1.502(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C10 1.513(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O2 N7 1.203(7) . ?
O4 N7 1.185(6) . ?
O1 N9 1.245(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C010 Si01 C01D 107.68(19) . . ?
C010 Si01 C01Q 107.5(2) . . ?
C01O Si01 C010 108.7(2) . . ?
C01O Si01 C01D 111.2(2) . . ?
C01O Si01 C01Q 111.3(3) . . ?
C01Q Si01 C01D 110.4(2) . . ?
C01N Si03 C01V 105.5(3) . . ?
C01W Si03 C01N 109.1(3) . . ?
C01W Si03 C01V 110.4(3) . . ?
C8 Si03 C01N 108.8(3) . . ?
C8 Si03 C01V 114.0(3) . . ?
C8 Si03 C01W 108.9(4) . . ?
C00G O004 C00V 111.8(2) . . ?
C00F O005 C01R 111.9(3) . . ?
C00Y O006 C018 116.5(3) . . ?
C01C O007 C01L 113.0(4) . . ?
O009 N00B C00J 117.8(3) . . ?
O00A N00B O009 124.0(3) . . ?
O00A N00B C00J 118.2(3) . . ?
C00E C00C C00F 118.9(3) . . ?
C00E C00C C00N 119.8(3) . . ?
C00F C00C C00N 121.3(3) . . ?
C00C C00E H00E 120.7 . . ?
C00J C00E C00C 118.6(3) . . ?
C00J C00E H00E 120.7 . . ?
O005 C00F C00C 118.7(3) . . ?
O005 C00F C00K 119.3(3) . . ?
C00C C00F C00K 121.9(3) . . ?
O004 C00G C00H 118.1(3) . . ?
O004 C00G C00I 119.8(3) . . ?
C00I C00G C00H 121.9(3) . . ?
C00G C00H C00L 118.7(3) . . ?
C00T C00H C00G 118.5(3) . . ?
C00T C00H C00L 122.6(3) . . ?
C00G C00I C00N 119.9(3) . . ?
C00S C00I C00G 118.4(3) . . ?
C00S C00I C00N 121.4(3) . . ?
C00E C00J N00B 119.4(3) . . ?
C00P C00J N00B 117.5(3) . . ?
C00P C00J C00E 123.0(3) . . ?
C00F C00K C011 122.3(3) . . ?
C00P C00K C00F 118.4(3) . . ?
C00P C00K C011 119.1(3) . . ?
C00H C00L H00A 109.8 . . ?
C00H C00L H00B 109.8 . . ?
C00H C00L C00Z 109.2(3) . . ?
H00A C00L H00B 108.3 . . ?
C00Z C00L H00A 109.8 . . ?
C00Z C00L H00B 109.8 . . ?
C00C C00N H00C 109.8 . . ?
C00C C00N H00D 109.8 . . ?
C00I C00N C00C 109.6(3) . . ?
C00I C00N H00C 109.8 . . ?
C00I C00N H00D 109.8 . . ?
H00C C00N H00D 108.2 . . ?
C00J C00P C00K 119.1(3) . . ?
C00J C00P H00P 120.5 . . ?
C00K C00P H00P 120.5 . . ?
C00I C00S H00S 120.4 . . ?
C00I C00S C015 119.2(4) . . ?
C015 C00S H00S 120.4 . . ?
C00H C00T H00T 120.5 . . ?
C00H C00T C015 119.0(3) . . ?
C015 C00T H00T 120.5 . . ?
C010 C00U C00V 176.3(4) . . ?
O004 C00V C00U 113.5(3) . . ?
O004 C00V H00F 108.9 . . ?
O004 C00V H00G 108.9 . . ?
C00U C00V H00F 108.9 . . ?
C00U C00V H00G 108.9 . . ?
H00F C00V H00G 107.7 . . ?
C00Z C00X H00X 120.5 . . ?
C00Z C00X C019 119.0(5) . . ?
C019 C00X H00X 120.5 . . ?
O006 C00Y C012 120.1(4) . . ?
O006 C00Y C01E 116.5(4) . . ?
C012 C00Y C01E 123.1(4) . . ?
C00X C00Z C00L 119.9(4) . . ?
C00X C00Z C01C 118.7(4) . . ?
C01C C00Z C00L 121.3(4) . . ?
C00U C010 Si01 176.8(3) . . ?
C00K C011 H01A 109.9 . . ?
C00K C011 H01B 109.9 . . ?
H01A C011 H01B 108.3 . . ?
C012 C011 C00K 109.1(3) . . ?
C012 C011 H01A 109.9 . . ?
C012 C011 H01B 109.9 . . ?
C00Y C012 C011 120.5(3) . . ?
C00Y C012 C01J 117.8(4) . . ?
C01J C012 C011 121.4(4) . . ?
O00Q N013 C019 112.8(6) . . ?
O3 N013 O00Q 124.5(6) . . ?
O3 N013 C019 122.6(6) . . ?
C00S C015 C00T 122.2(4) . . ?
C00S C015 N016 118.9(4) . . ?
C00T C015 N016 118.8(4) . . ?
O00M N016 C015 118.1(4) . . ?
O00O N016 O00M 123.0(4) . . ?
O00O N016 C015 118.9(5) . . ?
O00R N017 O01H 123.7(9) . . ?
O00R N017 C01K 124.1(7) . . ?
O01H N017 C01K 111.9(7) . . ?
O006 C018 H01C 108.6 . . ?
O006 C018 H01D 108.6 . . ?
O006 C018 C01A 114.5(3) . . ?
H01C C018 H01D 107.6 . . ?
C01A C018 H01C 108.6 . . ?
C01A C018 H01D 108.6 . . ?
C00X C019 N013 124.4(5) . . ?
C00X C019 N9 113.7(5) . . ?
C01B C019 C00X 122.2(4) . . ?
C01B C019 N013 113.0(5) . . ?
C01B C019 N9 123.8(5) . . ?
C01N C01A C018 177.8(6) . . ?
C019 C01B H01E 119.8 . . ?
C019 C01B C01F 120.3(4) . . ?
C01F C01B H01E 119.8 . . ?
O007 C01C C00Z 119.6(3) . . ?
O007 C01C C01F 118.1(4) . . ?
C00Z C01C C01F 122.2(4) . . ?
C01G C01D Si01 109.6(3) . . ?
C01G C01D C01S 109.1(4) . . ?
C01M C01D Si01 111.0(3) . . ?
C01M C01D C01G 109.8(4) . . ?
C01M C01D C01S 108.4(4) . . ?
C01S C01D Si01 108.9(4) . . ?
C00Y C01E C01P 119.5(4) . . ?
C01I C01E C00Y 117.9(5) . . ?
C01I C01E C01P 122.6(5) . . ?
C01B C01F C01C 117.3(5) . . ?
C01B C01F C01P 121.1(4) . . ?
C01C C01F C01P 121.5(5) . . ?
C01D C01G H01F 109.5 . . ?
C01D C01G H01G 109.5 . . ?
C01D C01G H01H 109.5 . . ?
H01F C01G H01G 109.5 . . ?
H01F C01G H01H 109.5 . . ?
H01G C01G H01H 109.5 . . ?
C01E C01I H01I 120.5 . . ?
C01K C01I C01E 119.0(5) . . ?
C01K C01I H01I 120.5 . . ?
C012 C01J H01J 120.5 . . ?
C01K C01J C012 118.9(5) . . ?
C01K C01J H01J 120.5 . . ?
C01I C01K N017 110.7(6) . . ?
C01I C01K C01J 122.8(4) . . ?
C01I C01K N7 125.4(5) . . ?
C01J C01K N017 125.5(5) . . ?
C01J C01K N7 111.6(5) . . ?
O007 C01L H01M 111.4 . . ?
O007 C01L H01N 111.4 . . ?
O007 C01L H01K 108.1 . . ?
O007 C01L H01L 108.1 . . ?
O007 C01L C01Z 101.9(7) . . ?
O007 C01L C4 116.6(8) . . ?
H01M C01L H01N 109.3 . . ?
H01K C01L H01L 107.3 . . ?
C01Z C01L H01M 111.4 . . ?
C01Z C01L H01N 111.4 . . ?
C4 C01L H01K 108.1 . . ?
C4 C01L H01L 108.1 . . ?
C01D C01M H01O 109.5 . . ?
C01D C01M H01P 109.5 . . ?
C01D C01M H01Q 109.5 . . ?
H01O C01M H01P 109.5 . . ?
H01O C01M H01Q 109.5 . . ?
H01P C01M H01Q 109.5 . . ?
C01A C01N Si03 177.5(5) . . ?
Si01 C01O H01R 109.5 . . ?
Si01 C01O H01S 109.5 . . ?
Si01 C01O H01T 109.5 . . ?
H01R C01O H01S 109.5 . . ?
H01R C01O H01T 109.5 . . ?
H01S C01O H01T 109.5 . . ?
C01E C01P H01U 109.4 . . ?
C01E C01P H01V 109.4 . . ?
C01F C01P C01E 111.4(4) . . ?
C01F C01P H01U 109.4 . . ?
C01F C01P H01V 109.4 . . ?
H01U C01P H01V 108.0 . . ?
Si01 C01Q H01W 109.5 . . ?
Si01 C01Q H01X 109.5 . . ?
Si01 C01Q H01Y 109.5 . . ?
H01W C01Q H01X 109.5 . . ?
H01W C01Q H01Y 109.5 . . ?
H01X C01Q H01Y 109.5 . . ?
O005 C01R H01Z 109.2 . . ?
O005 C01R H 109.2 . . ?
O005 C01R HA 110.6 . . ?
O005 C01R HB 110.6 . . ?
O005 C01R C021 112.0(8) . . ?
O005 C01R C10 105.7(7) . . ?
H01Z C01R H 107.9 . . ?
HA C01R HB 108.7 . . ?
C021 C01R H01Z 109.2 . . ?
C021 C01R H 109.2 . . ?
C10 C01R HA 110.6 . . ?
C10 C01R HB 110.6 . . ?
C01D C01S H01 109.5 . . ?
C01D C01S HC 109.5 . . ?
C01D C01S HD 109.5 . . ?
H01 C01S HC 109.5 . . ?
H01 C01S HD 109.5 . . ?
HC C01S HD 109.5 . . ?
H1 C01T HE 109.5 . . ?
H1 C01T HF 109.5 . . ?
HE C01T HF 109.5 . . ?
C01V C01T H1 109.5 . . ?
C01V C01T HE 109.5 . . ?
C01V C01T HF 109.5 . . ?
C01T C01V Si03 107.5(4) . . ?
C01Y C01V Si03 109.5(4) . . ?
C01Y C01V C01T 108.8(5) . . ?
C2 C01V Si03 112.2(4) . . ?
C2 C01V C01T 108.1(5) . . ?
C2 C01V C01Y 110.6(6) . . ?
Si03 C01W H2 109.5 . . ?
Si03 C01W HG 109.5 . . ?
Si03 C01W HH 109.5 . . ?
H2 C01W HG 109.5 . . ?
H2 C01W HH 109.5 . . ?
HG C01W HH 109.5 . . ?
C01V C01Y H3 109.5 . . ?
C01V C01Y HI 109.5 . . ?
C01V C01Y HJ 109.5 . . ?
H3 C01Y HI 109.5 . . ?
H3 C01Y HJ 109.5 . . ?
HI C01Y HJ 109.5 . . ?
C01L C01Z H4 109.4 . . ?
C01L C01Z HK 109.4 . . ?
H4 C01Z HK 108.0 . . ?
C12 C01Z C01L 110.9(10) . . ?
C12 C01Z H4 109.4 . . ?
C12 C01Z HK 109.4 . . ?
Cl02 C020 H02F 108.7 . . ?
Cl02 C020 H02G 108.7 . . ?
H02F C020 H02G 107.6 . . ?
Cl3 C020 Cl02 114.3(8) . . ?
Cl3 C020 H02F 108.7 . . ?
Cl3 C020 H02G 108.7 . . ?
C01R C021 H02A 110.6 . . ?
C01R C021 H02B 110.6 . . ?
C01R C021 C9 105.8(8) . . ?
H02A C021 H02B 108.7 . . ?
C9 C021 H02A 110.6 . . ?
C9 C021 H02B 110.6 . . ?
H02C C022 H02D 109.5 . . ?
H02C C022 H02E 109.5 . . ?
H02D C022 H02E 109.5 . . ?
C4 C022 H02C 109.5 . . ?
C4 C022 H02D 109.5 . . ?
C4 C022 H02E 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C1 H1A 109.5 . . ?
C10 C1 H1B 109.5 . . ?
C10 C1 H1C 109.5 . . ?
C021 C9 H9A 109.5 . . ?
C021 C9 H9B 109.5 . . ?
C021 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C01Z C12 H12A 109.5 . . ?
C01Z C12 H12B 109.5 . . ?
C01Z C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl02 C3 H3A 109.6 . . ?
Cl02 C3 H3B 109.6 . . ?
Cl C3 Cl02 110.2(7) . . ?
Cl C3 H3A 109.6 . . ?
Cl C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
O2 N7 C01K 113.8(6) . . ?
O4 N7 C01K 124.9(6) . . ?
O4 N7 O2 121.0(6) . . ?
O014 N9 C019 116.0(6) . . ?
O014 N9 O1 120.7(6) . . ?
O1 N9 C019 123.3(6) . . ?
C01L C4 H4A 111.4 . . ?
C01L C4 H4B 111.4 . . ?
C022 C4 C01L 101.9(7) . . ?
C022 C4 H4A 111.4 . . ?
C022 C4 H4B 111.4 . . ?
H4A C4 H4B 109.3 . . ?
C01R C10 H10A 109.5 . . ?
C01R C10 H10B 109.5 . . ?
C1 C10 C01R 110.8(11) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
Si03 C8 H8A 109.5 . . ?
Si03 C8 H8B 109.5 . . ?
Si03 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C01V C2 H2A 109.5 . . ?
C01V C2 H2B 109.5 . . ?
C01V C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O004 C00G C00H C00L 9.9(4) . . . . ?
O004 C00G C00H C00T -175.5(3) . . . . ?
O004 C00G C00I C00N -9.9(5) . . . . ?
O004 C00G C00I C00S 175.6(3) . . . . ?
O005 C00F C00K C00P -179.1(3) . . . . ?
O005 C00F C00K C011 -4.0(5) . . . . ?
O005 C01R C021 C9 59.8(14) . . . . ?
O005 C01R C10 C1 174.1(9) . . . . ?
O006 C00Y C012 C011 7.5(6) . . . . ?
O006 C00Y C012 C01J -179.1(4) . . . . ?
O006 C00Y C01E C01I 179.8(4) . . . . ?
O006 C00Y C01E C01P -2.3(7) . . . . ?
O007 C01C C01F C01B -179.4(4) . . . . ?
O007 C01C C01F C01P 2.7(6) . . . . ?
O007 C01L C01Z C12 175.7(11) . . . . ?
O007 C01L C4 C022 72.5(12) . . . . ?
O009 N00B C00J C00E -172.9(4) . . . . ?
O009 N00B C00J C00P 8.4(5) . . . . ?
O00A N00B C00J C00E 6.0(5) . . . . ?
O00A N00B C00J C00P -172.7(4) . . . . ?
N00B C00J C00P C00K -179.8(3) . . . . ?
C00C C00E C00J N00B 179.3(3) . . . . ?
C00C C00E C00J C00P -2.1(5) . . . . ?
C00C C00F C00K C00P -2.9(5) . . . . ?
C00C C00F C00K C011 172.3(3) . . . . ?
C00E C00C C00F O005 178.6(3) . . . . ?
C00E C00C C00F C00K 2.4(5) . . . . ?
C00E C00C C00N C00I -55.5(4) . . . . ?
C00E C00J C00P C00K 1.6(5) . . . . ?
C00F O005 C01R C021 174.3(6) . . . . ?
C00F O005 C01R C10 -163.0(7) . . . . ?
C00F C00C C00E C00J 0.1(5) . . . . ?
C00F C00C C00N C00I 122.1(3) . . . . ?
C00F C00K C00P C00J 0.9(5) . . . . ?
C00F C00K C011 C012 -128.4(4) . . . . ?
C00G O004 C00V C00U -64.4(4) . . . . ?
C00G C00H C00L C00Z 67.6(4) . . . . ?
C00G C00H C00T C015 -2.0(5) . . . . ?
C00G C00I C00N C00C -59.3(4) . . . . ?
C00G C00I C00S C015 1.9(5) . . . . ?
C00H C00G C00I C00N 165.7(3) . . . . ?
C00H C00G C00I C00S -8.7(5) . . . . ?
C00H C00L C00Z C00X 48.6(4) . . . . ?
C00H C00L C00Z C01C -128.6(4) . . . . ?
C00H C00T C015 C00S -4.7(6) . . . . ?
C00H C00T C015 N016 176.9(4) . . . . ?
C00I C00G C00H C00L -165.8(3) . . . . ?
C00I C00G C00H C00T 8.8(5) . . . . ?
C00I C00S C015 C00T 4.8(6) . . . . ?
C00I C00S C015 N016 -176.8(4) . . . . ?
C00K C011 C012 C00Y 58.6(5) . . . . ?
C00K C011 C012 C01J -114.6(4) . . . . ?
C00L C00H C00T C015 172.4(3) . . . . ?
C00L C00Z C01C O007 -3.0(5) . . . . ?
C00L C00Z C01C C01F 173.5(4) . . . . ?
C00N C00C C00E C00J 177.8(3) . . . . ?
C00N C00C C00F O005 1.0(5) . . . . ?
C00N C00C C00F C00K -175.3(3) . . . . ?
C00N C00I C00S C015 -172.5(3) . . . . ?
C00P C00K C011 C012 46.7(4) . . . . ?
O00Q N013 C019 C00X 3.6(9) . . . . ?
O00Q N013 C019 C01B -169.3(5) . . . . ?
O00R N017 C01K C01I 14.0(11) . . . . ?
O00R N017 C01K C01J -177.0(7) . . . . ?
C00S C00I C00N C00C 115.0(4) . . . . ?
C00S C015 N016 O00M 6.7(7) . . . . ?
C00S C015 N016 O00O -172.4(4) . . . . ?
C00T C00H C00L C00Z -106.8(4) . . . . ?
C00T C015 N016 O00M -174.9(4) . . . . ?
C00T C015 N016 O00O 6.0(7) . . . . ?
C00V O004 C00G C00H 103.8(3) . . . . ?
C00V O004 C00G C00I -80.4(4) . . . . ?
C00X C00Z C01C O007 179.7(3) . . . . ?
C00X C00Z C01C C01F -3.8(6) . . . . ?
C00X C019 C01B C01F -1.1(6) . . . . ?
C00X C019 N9 O014 -169.9(5) . . . . ?
C00X C019 N9 O1 8.0(9) . . . . ?
C00Y O006 C018 C01A 26.0(6) . . . . ?
C00Y C012 C01J C01K -2.4(6) . . . . ?
C00Y C01E C01I C01K 0.6(8) . . . . ?
C00Y C01E C01P C01F -58.6(7) . . . . ?
C00Z C00X C019 N013 -170.9(5) . . . . ?
C00Z C00X C019 C01B 1.4(6) . . . . ?
C00Z C00X C019 N9 175.9(4) . . . . ?
C00Z C01C C01F C01B 4.0(6) . . . . ?
C00Z C01C C01F C01P -173.9(4) . . . . ?
C010 Si01 C01D C01G 64.4(3) . . . . ?
C010 Si01 C01D C01M -57.1(4) . . . . ?
C010 Si01 C01D C01S -176.4(3) . . . . ?
C011 C00K C00P C00J -174.4(3) . . . . ?
C011 C012 C01J C01K 171.0(4) . . . . ?
C012 C00Y C01E C01I -6.1(7) . . . . ?
C012 C00Y C01E C01P 171.9(4) . . . . ?
C012 C01J C01K N017 -170.7(6) . . . . ?
C012 C01J C01K C01I -2.9(8) . . . . ?
C012 C01J C01K N7 172.8(6) . . . . ?
N013 C019 C01B C01F 172.0(5) . . . . ?
C018 O006 C00Y C012 78.0(5) . . . . ?
C018 O006 C00Y C01E -107.7(5) . . . . ?
C019 C00X C00Z C00L -176.3(3) . . . . ?
C019 C00X C00Z C01C 1.0(5) . . . . ?
C019 C01B C01F C01C -1.5(6) . . . . ?
C019 C01B C01F C01P 176.4(4) . . . . ?
C01B C019 N9 O014 4.5(9) . . . . ?
C01B C019 N9 O1 -177.6(6) . . . . ?
C01B C01F C01P C01E -59.9(6) . . . . ?
C01C O007 C01L C01Z -164.5(7) . . . . ?
C01C O007 C01L C4 179.4(6) . . . . ?
C01C C01F C01P C01E 117.8(5) . . . . ?
C01E C00Y C012 C011 -166.4(4) . . . . ?
C01E C00Y C012 C01J 6.9(6) . . . . ?
C01E C01I C01K N017 173.1(6) . . . . ?
C01E C01I C01K C01J 3.8(8) . . . . ?
C01E C01I C01K N7 -171.3(7) . . . . ?
O01H N017 C01K C01I -160.5(8) . . . . ?
O01H N017 C01K C01J 8.5(12) . . . . ?
C01I C01E C01P C01F 119.2(5) . . . . ?
C01I C01K N7 O2 0.1(13) . . . . ?
C01I C01K N7 O4 -173.7(9) . . . . ?
C01J C01K N7 O2 -175.4(8) . . . . ?
C01J C01K N7 O4 10.7(13) . . . . ?
C01L O007 C01C C00Z -90.8(5) . . . . ?
C01L O007 C01C C01F 92.5(5) . . . . ?
C01N Si03 C01V C01T 177.5(4) . . . . ?
C01N Si03 C01V C01Y 59.5(5) . . . . ?
C01N Si03 C01V C2 -63.8(5) . . . . ?
C01O Si01 C01D C01G -54.5(4) . . . . ?
C01O Si01 C01D C01M -176.0(4) . . . . ?
C01O Si01 C01D C01S 64.7(4) . . . . ?
C01P C01E C01I C01K -177.3(5) . . . . ?
C01Q Si01 C01D C01G -178.6(3) . . . . ?
C01Q Si01 C01D C01M 59.9(4) . . . . ?
C01Q Si01 C01D C01S -59.3(4) . . . . ?
C01R O005 C00F C00C 95.0(4) . . . . ?
C01R O005 C00F C00K -88.6(4) . . . . ?
C01W Si03 C01V C01T -64.7(5) . . . . ?
C01W Si03 C01V C01Y 177.3(5) . . . . ?
C01W Si03 C01V C2 54.1(5) . . . . ?
O3 N013 C019 C00X -179.4(6) . . . . ?
O3 N013 C019 C01B 7.7(9) . . . . ?
N9 C019 C01B C01F -175.0(5) . . . . ?
C8 Si03 C01V C01T 58.2(5) . . . . ?
C8 Si03 C01V C01Y -59.8(6) . . . . ?
C8 Si03 C01V C2 177.0(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.190 0.150 0.158 95.8 37.8 ?
2 0.190 -0.150 0.842 95.8 37.8 ?
3 0.310 0.350 0.658 95.8 37.8 ?
4 0.690 0.650 0.342 95.8 37.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
