data_vbr8b2
_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         'C50 H63 N3 O10 Si, C H4 O'
_chemical_formula_sum            'C51 H67 N3 O11 Si'
_chemical_formula_weight         926.16
_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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4272(10)
_cell_length_b                   13.3723(7)
_cell_length_c                   21.1077(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.341(2)
_cell_angle_gamma                90
_cell_volume                     5039.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8940
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0794 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.9544.
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    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48394
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.820
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           1.4
_diffrn_source_power             0.07
_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                6093
_reflns_number_total             8900
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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         0.941
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8900
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+4.7308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1694
_refine_special_details          ?
_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, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 C2-C8
 2.5 with sigma of 0.02
 C3-C8
 2.5 with sigma of 0.02
 C3-C2
 2.5 with sigma of 0.02
 C01S-C01N \\sim C6-C01N
 with sigma of 0.02
 C01P-C01D \\sim C8-C01D \\sim C01R-C01D \\sim C2-C01D \\sim C01U-C01D \\sim
C3-C01D
 with sigma of 0.02
 O1-C1 \\sim O2-C1
 with sigma of 0.02
 C5-C01M \\sim C5-C4
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C01R) = Uanis(C2) = Uanis(C01U) = Uanis(C01P) = Uanis(C3) = Uanis(C8)
Uanis(C01S) = Uanis(C6)
Uanis(O2) = Uanis(O1)
4. Others
 Fixed Sof: C01J(0.85) H01Z(0.85) H(0.85) H1(0.85) HB(0.85) HC(0.85) HD(0.15)
 HE(0.15) HF(0.15) HG(0.4) HH(0.4) H2(0.6) HI(0.6) C01O(0.85) H3(0.85) HJ(0.85)
 C01P(0.65) H4(0.65) HK(0.65) HL(0.65) C01R(0.65) H6(0.65) HO(0.65) HP(0.65)
 C01S(0.4) H7(0.4) HQ(0.4) HR(0.4) C01U(0.65) H8(0.65) HS(0.65) HT(0.65)
 C2(0.35) H2A(0.35) H2B(0.35) H2C(0.35) C3(0.35) H3A(0.35) H3B(0.35) H3C(0.35)
 C6(0.6) H6A(0.6) H6B(0.6) H6C(0.6) C8(0.35) H8A(0.35) H8B(0.35) H8C(0.35)
 O1(0.7) H1A(0.7) H1AA(0.7) H1AB(0.7) H1AC(0.7) H1BD(0.3) H1BE(0.3) H1BF(0.3)
 O2(0.3) H2D(0.3) C4(0.15) H4A(0.15) H4B(0.15) C5(0.15) H5A(0.15) H5B(0.15)
 Fixed X: C01S(0.19401)
 Fixed Y: C01S(0.453529)
 Fixed Z: C01S(0.875489)
5.a Riding coordinates:
 O2(H2D)
5.b Secondary CH2 refined with riding coordinates:
 C00X(H00A,H00B), C00Y(H00C,H00D), C014(H01A,H01B), C015(H01C,H01D), C01A(H01E,
 H01F), C01F(H01P,H01Q), C01G(H01R,H01S), C01J(H01Z,H), C01L(H01,HA), C01N(HG,
 HH), C01N(H2,HI), C01O(H3,HJ), C4(H4A,H4B), C5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C00R(H00R), C00S(H00S), C00W(H00W), C010(H010),
 C018(H018), C019(H019)
5.d Idealised Me refined as rotating group:
 C01B(H01G,H01H,H01I), C01C(H01J,H01K,H01L), C01E(H01M,H01N,H01O), C01H(H01T,
 H01U,H01V), C01I(H01W,H01X,H01Y), C01M(H1,HB,HC), C01M(HD,HE,HF), C01P(H4,HK,
 HL), C01Q(H5,HM,HN), C01R(H6,HO,HP), C01S(H7,HQ,HR), C01U(H8,HS,HT), C2(H2A,
 H2B,H2C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C1(H1AA,H1AB,
 H1AC), C1(H1BD,H1BE,H1BF)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.05211(4) 0.49658(6) 0.72535(4) 0.0250(2) Uani 1 1 d . . . . .
O002 O 0.21040(10) 0.49008(14) 0.66545(9) 0.0228(4) Uani 1 1 d . . . . .
O003 O 0.30655(11) 0.41688(14) 0.80497(9) 0.0278(5) Uani 1 1 d . . . . .
O004 O 0.37606(11) 0.59949(15) 0.72663(10) 0.0311(5) Uani 1 1 d . . . . .
O005 O 0.25775(12) 0.70127(14) 0.59622(11) 0.0328(5) Uani 1 1 d . . . . .
O006 O 0.47113(12) 0.22929(19) 0.60794(12) 0.0476(6) Uani 1 1 d . . . . .
O007 O 0.37273(13) 0.13580(18) 0.58890(12) 0.0469(6) Uani 1 1 d . . . . .
O008 O 0.71722(13) 0.51807(18) 0.76305(13) 0.0467(6) Uani 1 1 d . . . . .
O009 O 0.44368(13) 0.38602(18) 0.48345(12) 0.0465(6) Uani 1 1 d . . . . .
O00A O 0.34030(14) 0.30510(18) 0.47388(12) 0.0494(7) Uani 1 1 d . . . . .
N00B N 0.41079(14) 0.2043(2) 0.61789(13) 0.0325(6) Uani 1 1 d . . . . .
O00C O 0.69355(14) 0.60199(19) 0.67275(14) 0.0546(7) Uani 1 1 d . . . . .
N00D N 0.37919(16) 0.3799(2) 0.48896(13) 0.0355(7) Uani 1 1 d . . . . .
N00E N 0.67400(15) 0.5618(2) 0.71818(15) 0.0367(7) Uani 1 1 d . . . . .
C00F C 0.16372(14) 0.4255(2) 0.62213(14) 0.0204(6) Uani 1 1 d . . . . .
C00G C 0.15504(15) 0.3292(2) 0.64409(14) 0.0223(6) Uani 1 1 d . . . . .
C00H C 0.40731(16) 0.3736(2) 0.75750(14) 0.0248(7) Uani 1 1 d . . . . .
C00I C 0.10106(16) 0.5434(2) 0.70220(14) 0.0238(6) Uani 1 1 d . . . . .
C00J C 0.33248(16) 0.3620(2) 0.75983(14) 0.0234(6) Uani 1 1 d . . . . .
C00K C 0.44859(15) 0.5858(2) 0.72343(15) 0.0260(7) Uani 1 1 d . . . . .
C00L C 0.30946(16) 0.2485(2) 0.66894(14) 0.0253(7) Uani 1 1 d . . . . .
H00L H 0.277379 0.205005 0.638986 0.030 Uiso 1 1 calc R U . . .
C00M C 0.39540(17) 0.5380(2) 0.54975(14) 0.0286(7) Uani 1 1 d . . . . .
H00M H 0.447829 0.533214 0.553984 0.034 Uiso 1 1 calc R U . . .
C00N C 0.04033(16) 0.5237(2) 0.71093(14) 0.0246(6) Uani 1 1 d . . . . .
C00O C 0.07556(16) 0.2885(2) 0.53636(14) 0.0257(7) Uani 1 1 d . . . . .
C00P C 0.49458(16) 0.5170(2) 0.76546(15) 0.0262(7) Uani 1 1 d . . . . .
C00Q C 0.28779(17) 0.6233(2) 0.56805(14) 0.0256(7) Uani 1 1 d . . . . .
C00R C 0.43207(16) 0.3220(2) 0.70964(15) 0.0264(7) Uani 1 1 d . . . . .
H00R H 0.482228 0.329469 0.706224 0.032 Uiso 1 1 calc R U . . .
C00S C 0.11110(16) 0.2625(2) 0.60064(14) 0.0249(7) Uani 1 1 d . . . . .
H00S H 0.104954 0.196502 0.615182 0.030 Uiso 1 1 calc R U . . .
C00T C 0.38356(16) 0.2600(2) 0.66733(14) 0.0256(7) Uani 1 1 d . . . . .
C00U C 0.28259(16) 0.3016(2) 0.71501(14) 0.0247(7) Uani 1 1 d . . . . .
C00V C 0.13298(15) 0.4536(2) 0.55764(14) 0.0228(6) Uani 1 1 d . . . . .
C00W C 0.08811(16) 0.3848(2) 0.51620(14) 0.0254(7) Uani 1 1 d . . . . .
H00W H 0.065192 0.404178 0.472530 0.031 Uiso 1 1 calc R U . . .
C00X C 0.17426(15) 0.5701(2) 0.69140(15) 0.0251(7) Uani 1 1 d . . . . .
H00A H 0.167688 0.627434 0.660814 0.030 Uiso 1 1 calc R U . . .
H00B H 0.207474 0.592155 0.733454 0.030 Uiso 1 1 calc R U . . .
C00Y C 0.19908(16) 0.2986(2) 0.71161(14) 0.0263(7) Uani 1 1 d . . . . .
H00C H 0.184510 0.230120 0.721393 0.032 Uiso 1 1 calc R U . . .
H00D H 0.187739 0.344585 0.744626 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.59486(16) 0.5677(2) 0.71880(15) 0.0271(7) Uani 1 1 d . . . . .
C010 C 0.54769(17) 0.6267(2) 0.67258(15) 0.0294(7) Uani 1 1 d . . . . .
H010 H 0.566123 0.660597 0.640215 0.035 Uiso 1 1 calc R U . . .
C011 C -0.07054(16) 0.3586(2) 0.71244(15) 0.0283(7) Uani 1 1 d . . . . .
C012 C 0.23995(16) 0.5491(2) 0.53519(14) 0.0256(7) Uani 1 1 d . . . . .
C013 C 0.36556(17) 0.6174(2) 0.57741(14) 0.0267(7) Uani 1 1 d . . . . .
C014 C 0.46067(17) 0.4432(2) 0.80414(15) 0.0296(7) Uani 1 1 d . . . . .
H01A H 0.433134 0.479595 0.831745 0.036 Uiso 1 1 calc R U . . .
H01B H 0.500880 0.403623 0.833183 0.036 Uiso 1 1 calc R U . . .
C015 C 0.15658(16) 0.5506(2) 0.53175(15) 0.0278(7) Uani 1 1 d . . . . .
H01C H 0.145180 0.607232 0.557913 0.033 Uiso 1 1 calc R U . . .
H01D H 0.127995 0.560291 0.485846 0.033 Uiso 1 1 calc R U . . .
C016 C 0.34726(17) 0.4660(2) 0.51601(14) 0.0282(7) Uani 1 1 d . . . . .
C017 C 0.47323(16) 0.6359(2) 0.67399(15) 0.0269(7) Uani 1 1 d . . . . .
C018 C 0.56955(16) 0.5110(2) 0.76408(15) 0.0274(7) Uani 1 1 d . . . . .
H018 H 0.603006 0.468647 0.793762 0.033 Uiso 1 1 calc R U . . .
C019 C 0.27070(16) 0.4688(2) 0.50935(14) 0.0268(7) Uani 1 1 d . . . . .
H019 H 0.239583 0.416497 0.487350 0.032 Uiso 1 1 calc R U . . .
C01A C 0.41790(18) 0.6917(2) 0.62144(16) 0.0337(8) Uani 1 1 d . . . . .
H01E H 0.444952 0.731538 0.595070 0.040 Uiso 1 1 calc R U . . .
H01F H 0.388322 0.738089 0.641673 0.040 Uiso 1 1 calc R U . . .
C01B C -0.00124(18) 0.2992(2) 0.74788(18) 0.0364(8) Uani 1 1 d . . . . .
H01G H 0.040147 0.313036 0.727616 0.055 Uiso 1 1 calc R U . . .
H01H H -0.012747 0.227519 0.744669 0.055 Uiso 1 1 calc R U . . .
H01I H 0.013203 0.318944 0.794004 0.055 Uiso 1 1 calc R U . . .
C01C C -0.12334(17) 0.5733(2) 0.66813(17) 0.0358(8) Uani 1 1 d . . . . .
H01J H -0.113204 0.644382 0.677753 0.054 Uiso 1 1 calc R U . . .
H01K H -0.173310 0.556646 0.673381 0.054 Uiso 1 1 calc R U . . .
H01L H -0.121092 0.559416 0.623072 0.054 Uiso 1 1 calc R U . . .
C01D C 0.03034(18) 0.2119(2) 0.48918(15) 0.0359(8) Uani 1 1 d D . . . .
C01E C -0.13730(18) 0.3287(3) 0.74045(18) 0.0394(8) Uani 1 1 d . . . . .
H01M H -0.123600 0.337648 0.788014 0.059 Uiso 1 1 calc R U . . .
H01N H -0.150173 0.258517 0.730018 0.059 Uiso 1 1 calc R U . . .
H01O H -0.180519 0.371065 0.721094 0.059 Uiso 1 1 calc R U . . .
C01F C 0.30545(19) 0.3623(2) 0.86400(15) 0.0359(8) Uani 1 1 d . . . . .
H01P H 0.356585 0.339474 0.886051 0.043 Uiso 1 1 calc R U . . .
H01Q H 0.272644 0.302848 0.853232 0.043 Uiso 1 1 calc R U . . .
C01G C 0.2511(2) 0.7921(2) 0.56024(19) 0.0421(9) Uani 1 1 d . . . . .
H01R H 0.211698 0.785948 0.518977 0.050 Uiso 1 1 calc R U . . .
H01S H 0.299105 0.808141 0.549354 0.050 Uiso 1 1 calc R U . . .
C01H C -0.0490(2) 0.5310(3) 0.81161(17) 0.0427(9) Uani 1 1 d . . . . .
H01T H -0.012942 0.487993 0.841385 0.064 Uiso 1 1 calc R U . . .
H01U H -0.098778 0.522098 0.819554 0.064 Uiso 1 1 calc R U . . .
H01V H -0.033605 0.601037 0.819200 0.064 Uiso 1 1 calc R U . . .
C01I C -0.0892(2) 0.3324(3) 0.63964(16) 0.0446(9) Uani 1 1 d . . . . .
H01W H -0.135056 0.367327 0.616983 0.067 Uiso 1 1 calc R U . . .
H01X H -0.096678 0.260095 0.634202 0.067 Uiso 1 1 calc R U . . .
H01Y H -0.047776 0.353162 0.621087 0.067 Uiso 1 1 calc R U . . .
C01J C 0.36799(19) 0.6424(3) 0.78891(18) 0.0286(8) Uani 0.85 1 d . . P A 1
H01Z H 0.416267 0.637218 0.822186 0.034 Uiso 0.85 1 calc R U P A 1
H H 0.330040 0.603928 0.804714 0.034 Uiso 0.85 1 calc R U P A 1
C01L C 0.2307(2) 0.8747(2) 0.60303(19) 0.0478(9) Uani 1 1 d . . . . .
H01 H 0.181651 0.858998 0.611876 0.057 Uiso 1 1 calc R U . . .
HA H 0.268631 0.876316 0.645449 0.057 Uiso 1 1 calc R U . . .
C01M C 0.3401(2) 0.7947(3) 0.84555(19) 0.0490(10) Uani 1 1 d D . . . .
H1 H 0.324917 0.865013 0.839413 0.074 Uiso 0.85 1 calc R U P B 1
HB H 0.389276 0.790260 0.876618 0.074 Uiso 0.85 1 calc R U P B 1
HC H 0.303215 0.757601 0.862663 0.074 Uiso 0.85 1 calc R U P B 1
HD H 0.375683 0.847020 0.840910 0.074 Uiso 0.15 1 calc R U P C 2
HE H 0.341441 0.785955 0.891925 0.074 Uiso 0.15 1 calc R U P C 2
HF H 0.289479 0.814222 0.821562 0.074 Uiso 0.15 1 calc R U P C 2
C01N C 0.2763(2) 0.4314(3) 0.90772(17) 0.0474(9) Uani 1 1 d D . . . .
HG H 0.305580 0.494243 0.914171 0.057 Uiso 0.4 1 calc R U P D 2
HH H 0.280978 0.399782 0.950970 0.057 Uiso 0.4 1 calc R U P D 2
H2 H 0.314639 0.483502 0.923616 0.057 Uiso 0.6 1 calc R U P E 1
HI H 0.270991 0.392717 0.946324 0.057 Uiso 0.6 1 calc R U P E 1
C01O C 0.3446(2) 0.7501(3) 0.7802(2) 0.0356(9) Uani 0.85 1 d . . P A 1
H3 H 0.295091 0.755131 0.748554 0.043 Uiso 0.85 1 calc R U P A 1
HJ H 0.381264 0.788098 0.762456 0.043 Uiso 0.85 1 calc R U P A 1
C01P C -0.0032(3) 0.2547(5) 0.4216(3) 0.0413(7) Uani 0.65 1 d D . P F 1
H4 H -0.037434 0.205771 0.395348 0.062 Uiso 0.65 1 calc R U P F 1
HK H 0.037001 0.270040 0.400182 0.062 Uiso 0.65 1 calc R U P F 1
HL H -0.030802 0.316095 0.425622 0.062 Uiso 0.65 1 calc R U P F 1
C01Q C 0.2268(3) 0.9756(3) 0.5714(2) 0.0708(13) Uani 1 1 d . . . . .
H5 H 0.190102 0.973894 0.528903 0.106 Uiso 1 1 calc R U . . .
HM H 0.276097 0.993251 0.565035 0.106 Uiso 1 1 calc R U . . .
HN H 0.211498 1.025549 0.599483 0.106 Uiso 1 1 calc R U . . .
C01R C -0.0392(3) 0.1801(4) 0.5169(3) 0.0413(7) Uani 0.65 1 d D . P F 1
H6 H -0.071890 0.238036 0.516371 0.062 Uiso 0.65 1 calc R U P F 1
HO H -0.021160 0.155754 0.561837 0.062 Uiso 0.65 1 calc R U P F 1
HP H -0.067341 0.126900 0.489494 0.062 Uiso 0.65 1 calc R U P F 1
C01S C 0.194010 0.453529 0.875489 0.078(2) Uani 0.4 1 d D . P G 2
H7 H 0.190366 0.490786 0.834839 0.118 Uiso 0.4 1 calc R U P G 2
HQ H 0.172563 0.493508 0.905277 0.118 Uiso 0.4 1 calc R U P G 2
HR H 0.166371 0.390498 0.865701 0.118 Uiso 0.4 1 calc R U P G 2
C01U C 0.0756(3) 0.1206(4) 0.4885(3) 0.0413(7) Uani 0.65 1 d D . P F 1
H8 H 0.046417 0.072134 0.457609 0.062 Uiso 0.65 1 calc R U P F 1
HS H 0.089235 0.091235 0.532368 0.062 Uiso 0.65 1 calc R U P F 1
HT H 0.121246 0.138001 0.474967 0.062 Uiso 0.65 1 calc R U P F 1
C2 C 0.0104(6) 0.1183(6) 0.5181(4) 0.0413(7) Uani 0.35 1 d D . P F 2
H2A H -0.017310 0.134288 0.550857 0.062 Uiso 0.35 1 calc R U P F 2
H2B H 0.056190 0.081742 0.538906 0.062 Uiso 0.35 1 calc R U P F 2
H2C H -0.020872 0.076861 0.483637 0.062 Uiso 0.35 1 calc R U P F 2
C3 C 0.0930(5) 0.1688(7) 0.4506(5) 0.0413(7) Uani 0.35 1 d D . P F 2
H3A H 0.071189 0.112781 0.422222 0.062 Uiso 0.35 1 calc R U P F 2
H3B H 0.137780 0.145932 0.482828 0.062 Uiso 0.35 1 calc R U P F 2
H3C H 0.106630 0.222313 0.424009 0.062 Uiso 0.35 1 calc R U P F 2
C6 C 0.2018(4) 0.4836(7) 0.8784(4) 0.078(2) Uani 0.6 1 d D . P G 1
H6A H 0.206514 0.525302 0.841485 0.118 Uiso 0.6 1 calc R U P G 1
H6B H 0.188364 0.525749 0.911807 0.118 Uiso 0.6 1 calc R U P G 1
H6C H 0.162627 0.433352 0.863253 0.118 Uiso 0.6 1 calc R U P G 1
C8 C -0.0273(5) 0.2562(8) 0.4340(5) 0.0413(7) Uani 0.35 1 d D . P F 2
H8A H -0.006189 0.314518 0.416842 0.062 Uiso 0.35 1 calc R U P F 2
H8B H -0.070851 0.276954 0.449666 0.062 Uiso 0.35 1 calc R U P F 2
H8C H -0.042864 0.206389 0.399243 0.062 Uiso 0.35 1 calc R U P F 2
O1 O 0.5594(2) 0.4026(4) 0.9985(2) 0.0710(13) Uani 0.7 1 d D . P H 1
H1A H 0.550104 0.440719 1.027171 0.106 Uiso 0.7 1 calc R U P H 1
C1 C 0.4971(4) 0.3543(5) 0.9684(3) 0.120(3) Uani 1 1 d D . . . .
H1AA H 0.495459 0.347335 0.921827 0.181 Uiso 0.7 1 calc R U P H 1
H1AB H 0.453280 0.392086 0.973302 0.181 Uiso 0.7 1 calc R U P H 1
H1AC H 0.496816 0.287791 0.987878 0.181 Uiso 0.7 1 calc R U P H 1
H1BD H 0.485223 0.378206 0.923101 0.181 Uiso 0.3 1 calc R U P H 2
H1BE H 0.453562 0.319389 0.976610 0.181 Uiso 0.3 1 calc R U P H 2
H1BF H 0.539724 0.308180 0.975570 0.181 Uiso 0.3 1 calc R U P H 2
O2 O 0.5154(6) 0.4355(9) 1.0109(5) 0.0710(13) Uani 0.3 1 d D . P H 2
H2D H 0.547256 0.471089 0.999213 0.106 Uiso 0.3 1 d R U P H 2
C4 C 0.3569(11) 0.7005(15) 0.7448(9) 0.025(4) Uiso 0.15 1 d D . P A 2
H4A H 0.305717 0.719003 0.719956 0.030 Uiso 0.15 1 calc R U P A 2
H4B H 0.392669 0.750228 0.735514 0.030 Uiso 0.15 1 calc R U P A 2
C5 C 0.3614(14) 0.6964(18) 0.8179(9) 0.041(6) Uiso 0.15 1 d D . P A 2
H5A H 0.413207 0.678514 0.841504 0.050 Uiso 0.15 1 calc R U P A 2
H5B H 0.327795 0.642926 0.826111 0.050 Uiso 0.15 1 calc R U P A 2


_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 C00N 1.839(3) . ?
Si01 C011 1.884(3) . ?
Si01 C01C 1.857(3) . ?
Si01 C01H 1.865(3) . ?
O002 C00F 1.390(3) . ?
O002 C00X 1.439(3) . ?
O003 C00J 1.378(3) . ?
O003 C01F 1.449(3) . ?
O004 C00K 1.367(3) . ?
O004 C01J 1.475(4) . ?
O004 C4 1.47(2) . ?
O005 C00Q 1.383(3) . ?
O005 C01G 1.422(4) . ?
O006 N00B 1.228(3) . ?
O007 N00B 1.222(3) . ?
O008 N00E 1.225(4) . ?
O009 N00D 1.225(3) . ?
O00A N00D 1.226(3) . ?
N00B C00T 1.468(4) . ?
O00C N00E 1.229(4) . ?
N00D C016 1.471(4) . ?
N00E C00Z 1.464(4) . ?
C00F C00G 1.391(4) . ?
C00F C00V 1.390(4) . ?
C00G C00S 1.388(4) . ?
C00G C00Y 1.512(4) . ?
C00H C00J 1.401(4) . ?
C00H C00R 1.391(4) . ?
C00H C014 1.524(4) . ?
C00I C00N 1.207(4) . ?
C00I C00X 1.467(4) . ?
C00J C00U 1.401(4) . ?
C00K C00P 1.406(4) . ?
C00K C017 1.407(4) . ?
C00L H00L 0.9500 . ?
C00L C00T 1.383(4) . ?
C00L C00U 1.390(4) . ?
C00M H00M 0.9500 . ?
C00M C013 1.390(4) . ?
C00M C016 1.381(4) . ?
C00O C00S 1.397(4) . ?
C00O C00W 1.393(4) . ?
C00O C01D 1.525(4) . ?
C00P C014 1.511(4) . ?
C00P C018 1.391(4) . ?
C00Q C012 1.392(4) . ?
C00Q C013 1.399(4) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.374(4) . ?
C00S H00S 0.9500 . ?
C00U C00Y 1.523(4) . ?
C00V C00W 1.392(4) . ?
C00V C015 1.513(4) . ?
C00W H00W 0.9500 . ?
C00X H00A 0.9900 . ?
C00X H00B 0.9900 . ?
C00Y H00C 0.9900 . ?
C00Y H00D 0.9900 . ?
C00Z C010 1.382(4) . ?
C00Z C018 1.388(4) . ?
C010 H010 0.9500 . ?
C010 C017 1.385(4) . ?
C011 C01B 1.533(4) . ?
C011 C01E 1.544(4) . ?
C011 C01I 1.530(4) . ?
C012 C015 1.520(4) . ?
C012 C019 1.387(4) . ?
C013 C01A 1.528(4) . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?
C015 H01C 0.9900 . ?
C015 H01D 0.9900 . ?
C016 C019 1.383(4) . ?
C017 C01A 1.505(4) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01E 0.9900 . ?
C01A H01F 0.9900 . ?
C01B H01G 0.9800 . ?
C01B H01H 0.9800 . ?
C01B H01I 0.9800 . ?
C01C H01J 0.9800 . ?
C01C H01K 0.9800 . ?
C01C H01L 0.9800 . ?
C01D C01P 1.520(6) . ?
C01D C01R 1.592(6) . ?
C01D C01U 1.481(6) . ?
C01D C2 1.477(8) . ?
C01D C3 1.671(8) . ?
C01D C8 1.492(9) . ?
C01E H01M 0.9800 . ?
C01E H01N 0.9800 . ?
C01E H01O 0.9800 . ?
C01F H01P 0.9900 . ?
C01F H01Q 0.9900 . ?
C01F C01N 1.497(5) . ?
C01G H01R 0.9900 . ?
C01G H01S 0.9900 . ?
C01G C01L 1.531(5) . ?
C01H H01T 0.9800 . ?
C01H H01U 0.9800 . ?
C01H H01V 0.9800 . ?
C01I H01W 0.9800 . ?
C01I H01X 0.9800 . ?
C01I H01Y 0.9800 . ?
C01J H01Z 0.9900 . ?
C01J H 0.9900 . ?
C01J C01O 1.502(5) . ?
C01L H01 0.9900 . ?
C01L HA 0.9900 . ?
C01L C01Q 1.500(5) . ?
C01M H1 0.9800 . ?
C01M HB 0.9800 . ?
C01M HC 0.9800 . ?
C01M HD 0.9800 . ?
C01M HE 0.9800 . ?
C01M HF 0.9800 . ?
C01M C01O 1.524(5) . ?
C01M C5 1.529(18) . ?
C01N HG 0.9900 . ?
C01N HH 0.9900 . ?
C01N H2 0.9900 . ?
C01N HI 0.9900 . ?
C01N C01S 1.530(4) . ?
C01N C6 1.529(7) . ?
C01O H3 0.9900 . ?
C01O HJ 0.9900 . ?
C01P H4 0.9800 . ?
C01P HK 0.9800 . ?
C01P HL 0.9800 . ?
C01Q H5 0.9800 . ?
C01Q HM 0.9800 . ?
C01Q HN 0.9800 . ?
C01R H6 0.9800 . ?
C01R HO 0.9800 . ?
C01R HP 0.9800 . ?
C01S H7 0.9800 . ?
C01S HQ 0.9800 . ?
C01S HR 0.9800 . ?
C01U H8 0.9800 . ?
C01U HS 0.9800 . ?
C01U HT 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O1 H1A 0.8400 . ?
O1 C1 1.333(8) . ?
C1 H1AA 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
C1 H1BD 0.9800 . ?
C1 H1BE 0.9800 . ?
C1 H1BF 0.9800 . ?
C1 O2 1.396(11) . ?
O2 H2D 0.8401 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.525(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

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
C00N Si01 C011 108.11(13) . . ?
C00N Si01 C01C 108.52(14) . . ?
C00N Si01 C01H 107.87(15) . . ?
C01C Si01 C011 111.97(15) . . ?
C01C Si01 C01H 110.14(16) . . ?
C01H Si01 C011 110.11(15) . . ?
C00F O002 C00X 116.3(2) . . ?
C00J O003 C01F 114.0(2) . . ?
C00K O004 C01J 114.3(2) . . ?
C00K O004 C4 115.9(8) . . ?
C00Q O005 C01G 113.9(2) . . ?
O006 N00B C00T 117.9(3) . . ?
O007 N00B O006 123.4(3) . . ?
O007 N00B C00T 118.8(2) . . ?
O009 N00D O00A 123.3(3) . . ?
O009 N00D C016 118.4(3) . . ?
O00A N00D C016 118.4(3) . . ?
O008 N00E O00C 123.5(3) . . ?
O008 N00E C00Z 118.5(3) . . ?
O00C N00E C00Z 118.0(3) . . ?
O002 C00F C00G 117.3(2) . . ?
O002 C00F C00V 120.8(2) . . ?
C00V C00F C00G 121.6(3) . . ?
C00F C00G C00Y 119.1(3) . . ?
C00S C00G C00F 118.1(3) . . ?
C00S C00G C00Y 122.5(3) . . ?
C00J C00H C014 121.9(3) . . ?
C00R C00H C00J 118.3(3) . . ?
C00R C00H C014 119.8(3) . . ?
C00N C00I C00X 178.5(3) . . ?
O003 C00J C00H 118.6(3) . . ?
O003 C00J C00U 119.5(2) . . ?
C00H C00J C00U 121.8(3) . . ?
O004 C00K C00P 120.0(3) . . ?
O004 C00K C017 118.2(3) . . ?
C00P C00K C017 121.6(3) . . ?
C00T C00L H00L 120.5 . . ?
C00T C00L C00U 119.0(3) . . ?
C00U C00L H00L 120.5 . . ?
C013 C00M H00M 120.7 . . ?
C016 C00M H00M 120.7 . . ?
C016 C00M C013 118.6(3) . . ?
C00I C00N Si01 178.6(3) . . ?
C00S C00O C01D 121.0(3) . . ?
C00W C00O C00S 117.0(3) . . ?
C00W C00O C01D 121.8(3) . . ?
C00K C00P C014 120.2(3) . . ?
C018 C00P C00K 118.1(3) . . ?
C018 C00P C014 121.3(3) . . ?
O005 C00Q C012 118.7(3) . . ?
O005 C00Q C013 119.1(3) . . ?
C012 C00Q C013 122.1(3) . . ?
C00H C00R H00R 120.2 . . ?
C00T C00R C00H 119.6(3) . . ?
C00T C00R H00R 120.2 . . ?
C00G C00S C00O 122.5(3) . . ?
C00G C00S H00S 118.7 . . ?
C00O C00S H00S 118.7 . . ?
C00L C00T N00B 118.3(3) . . ?
C00R C00T N00B 119.1(3) . . ?
C00R C00T C00L 122.6(3) . . ?
C00J C00U C00Y 122.2(3) . . ?
C00L C00U C00J 118.6(3) . . ?
C00L C00U C00Y 119.0(3) . . ?
C00F C00V C00W 118.1(3) . . ?
C00F C00V C015 120.1(3) . . ?
C00W C00V C015 121.3(3) . . ?
C00O C00W H00W 118.8 . . ?
C00V C00W C00O 122.4(3) . . ?
C00V C00W H00W 118.8 . . ?
O002 C00X C00I 114.1(2) . . ?
O002 C00X H00A 108.7 . . ?
O002 C00X H00B 108.7 . . ?
C00I C00X H00A 108.7 . . ?
C00I C00X H00B 108.7 . . ?
H00A C00X H00B 107.6 . . ?
C00G C00Y C00U 109.7(2) . . ?
C00G C00Y H00C 109.7 . . ?
C00G C00Y H00D 109.7 . . ?
C00U C00Y H00C 109.7 . . ?
C00U C00Y H00D 109.7 . . ?
H00C C00Y H00D 108.2 . . ?
C010 C00Z N00E 118.6(3) . . ?
C010 C00Z C018 122.5(3) . . ?
C018 C00Z N00E 118.8(3) . . ?
C00Z C010 H010 120.4 . . ?
C00Z C010 C017 119.3(3) . . ?
C017 C010 H010 120.4 . . ?
C01B C011 Si01 109.8(2) . . ?
C01B C011 C01E 109.0(2) . . ?
C01E C011 Si01 109.3(2) . . ?
C01I C011 Si01 110.9(2) . . ?
C01I C011 C01B 108.9(3) . . ?
C01I C011 C01E 108.9(3) . . ?
C00Q C012 C015 121.5(3) . . ?
C019 C012 C00Q 118.5(3) . . ?
C019 C012 C015 119.9(3) . . ?
C00M C013 C00Q 118.7(3) . . ?
C00M C013 C01A 119.8(3) . . ?
C00Q C013 C01A 121.3(3) . . ?
C00H C014 H01A 109.7 . . ?
C00H C014 H01B 109.7 . . ?
C00P C014 C00H 109.7(2) . . ?
C00P C014 H01A 109.7 . . ?
C00P C014 H01B 109.7 . . ?
H01A C014 H01B 108.2 . . ?
C00V C015 C012 110.4(2) . . ?
C00V C015 H01C 109.6 . . ?
C00V C015 H01D 109.6 . . ?
C012 C015 H01C 109.6 . . ?
C012 C015 H01D 109.6 . . ?
H01C C015 H01D 108.1 . . ?
C00M C016 N00D 118.5(3) . . ?
C00M C016 C019 122.8(3) . . ?
C019 C016 N00D 118.5(3) . . ?
C00K C017 C01A 119.9(3) . . ?
C010 C017 C00K 118.5(3) . . ?
C010 C017 C01A 121.5(3) . . ?
C00P C018 H018 120.4 . . ?
C00Z C018 C00P 119.2(3) . . ?
C00Z C018 H018 120.4 . . ?
C012 C019 H019 120.4 . . ?
C016 C019 C012 119.1(3) . . ?
C016 C019 H019 120.4 . . ?
C013 C01A H01E 109.7 . . ?
C013 C01A H01F 109.7 . . ?
C017 C01A C013 109.7(2) . . ?
C017 C01A H01E 109.7 . . ?
C017 C01A H01F 109.7 . . ?
H01E C01A H01F 108.2 . . ?
C011 C01B H01G 109.5 . . ?
C011 C01B H01H 109.5 . . ?
C011 C01B H01I 109.5 . . ?
H01G C01B H01H 109.5 . . ?
H01G C01B H01I 109.5 . . ?
H01H C01B H01I 109.5 . . ?
Si01 C01C H01J 109.5 . . ?
Si01 C01C H01K 109.5 . . ?
Si01 C01C H01L 109.5 . . ?
H01J C01C H01K 109.5 . . ?
H01J C01C H01L 109.5 . . ?
H01K C01C H01L 109.5 . . ?
C00O C01D C01R 107.4(3) . . ?
C00O C01D C3 102.6(4) . . ?
C01P C01D C00O 112.9(3) . . ?
C01P C01D C01R 105.6(4) . . ?
C01U C01D C00O 110.0(3) . . ?
C01U C01D C01P 113.6(4) . . ?
C01U C01D C01R 106.9(3) . . ?
C2 C01D C00O 116.8(4) . . ?
C2 C01D C3 100.5(5) . . ?
C2 C01D C8 117.2(6) . . ?
C8 C01D C00O 114.3(5) . . ?
C8 C01D C3 101.6(5) . . ?
C011 C01E H01M 109.5 . . ?
C011 C01E H01N 109.5 . . ?
C011 C01E H01O 109.5 . . ?
H01M C01E H01N 109.5 . . ?
H01M C01E H01O 109.5 . . ?
H01N C01E H01O 109.5 . . ?
O003 C01F H01P 110.2 . . ?
O003 C01F H01Q 110.2 . . ?
O003 C01F C01N 107.6(3) . . ?
H01P C01F H01Q 108.5 . . ?
C01N C01F H01P 110.2 . . ?
C01N C01F H01Q 110.2 . . ?
O005 C01G H01R 110.2 . . ?
O005 C01G H01S 110.2 . . ?
O005 C01G C01L 107.6(3) . . ?
H01R C01G H01S 108.5 . . ?
C01L C01G H01R 110.2 . . ?
C01L C01G H01S 110.2 . . ?
Si01 C01H H01T 109.5 . . ?
Si01 C01H H01U 109.5 . . ?
Si01 C01H H01V 109.5 . . ?
H01T C01H H01U 109.5 . . ?
H01T C01H H01V 109.5 . . ?
H01U C01H H01V 109.5 . . ?
C011 C01I H01W 109.5 . . ?
C011 C01I H01X 109.5 . . ?
C011 C01I H01Y 109.5 . . ?
H01W C01I H01X 109.5 . . ?
H01W C01I H01Y 109.5 . . ?
H01X C01I H01Y 109.5 . . ?
O004 C01J H01Z 109.5 . . ?
O004 C01J H 109.5 . . ?
O004 C01J C01O 110.7(3) . . ?
H01Z C01J H 108.1 . . ?
C01O C01J H01Z 109.5 . . ?
C01O C01J H 109.5 . . ?
C01G C01L H01 109.2 . . ?
C01G C01L HA 109.2 . . ?
H01 C01L HA 107.9 . . ?
C01Q C01L C01G 112.2(3) . . ?
C01Q C01L H01 109.2 . . ?
C01Q C01L HA 109.2 . . ?
H1 C01M HB 109.5 . . ?
H1 C01M HC 109.5 . . ?
HB C01M HC 109.5 . . ?
HD C01M HE 109.5 . . ?
HD C01M HF 109.5 . . ?
HE C01M HF 109.5 . . ?
C01O C01M H1 109.5 . . ?
C01O C01M HB 109.5 . . ?
C01O C01M HC 109.5 . . ?
C5 C01M HD 109.5 . . ?
C5 C01M HE 109.5 . . ?
C5 C01M HF 109.5 . . ?
C01F C01N HG 110.1 . . ?
C01F C01N HH 110.1 . . ?
C01F C01N H2 108.0 . . ?
C01F C01N HI 108.0 . . ?
C01F C01N C01S 108.2(3) . . ?
C01F C01N C6 117.2(4) . . ?
HG C01N HH 108.4 . . ?
H2 C01N HI 107.2 . . ?
C01S C01N HG 110.1 . . ?
C01S C01N HH 110.1 . . ?
C6 C01N H2 108.0 . . ?
C6 C01N HI 108.0 . . ?
C01J C01O C01M 110.0(3) . . ?
C01J C01O H3 109.7 . . ?
C01J C01O HJ 109.7 . . ?
C01M C01O H3 109.7 . . ?
C01M C01O HJ 109.7 . . ?
H3 C01O HJ 108.2 . . ?
C01D C01P H4 109.5 . . ?
C01D C01P HK 109.5 . . ?
C01D C01P HL 109.5 . . ?
H4 C01P HK 109.5 . . ?
H4 C01P HL 109.5 . . ?
HK C01P HL 109.5 . . ?
C01L C01Q H5 109.5 . . ?
C01L C01Q HM 109.5 . . ?
C01L C01Q HN 109.5 . . ?
H5 C01Q HM 109.5 . . ?
H5 C01Q HN 109.5 . . ?
HM C01Q HN 109.5 . . ?
C01D C01R H6 109.5 . . ?
C01D C01R HO 109.5 . . ?
C01D C01R HP 109.5 . . ?
H6 C01R HO 109.5 . . ?
H6 C01R HP 109.5 . . ?
HO C01R HP 109.5 . . ?
C01N C01S H7 109.5 . . ?
C01N C01S HQ 109.5 . . ?
C01N C01S HR 109.5 . . ?
H7 C01S HQ 109.5 . . ?
H7 C01S HR 109.5 . . ?
HQ C01S HR 109.5 . . ?
C01D C01U H8 109.5 . . ?
C01D C01U HS 109.5 . . ?
C01D C01U HT 109.5 . . ?
H8 C01U HS 109.5 . . ?
H8 C01U HT 109.5 . . ?
HS C01U HT 109.5 . . ?
C01D C2 H2A 109.5 . . ?
C01D C2 H2B 109.5 . . ?
C01D C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C01D C3 H3A 109.5 . . ?
C01D C3 H3B 109.5 . . ?
C01D C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C01N C6 H6A 109.5 . . ?
C01N C6 H6B 109.5 . . ?
C01N C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C01D C8 H8A 109.5 . . ?
C01D C8 H8B 109.5 . . ?
C01D C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 O1 H1A 109.5 . . ?
O1 C1 H1AA 109.5 . . ?
O1 C1 H1AB 109.5 . . ?
O1 C1 H1AC 109.5 . . ?
H1AA C1 H1AB 109.5 . . ?
H1AA C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
H1BD C1 H1BE 109.5 . . ?
H1BD C1 H1BF 109.5 . . ?
H1BE C1 H1BF 109.5 . . ?
O2 C1 H1BD 109.5 . . ?
O2 C1 H1BE 109.5 . . ?
O2 C1 H1BF 109.5 . . ?
C1 O2 H2D 109.0 . . ?
O004 C4 H4A 110.5 . . ?
O004 C4 H4B 110.5 . . ?
O004 C4 C5 105.9(16) . . ?
H4A C4 H4B 108.7 . . ?
C5 C4 H4A 110.5 . . ?
C5 C4 H4B 110.5 . . ?
C01M C5 H5A 108.8 . . ?
C01M C5 H5B 108.8 . . ?
C4 C5 C01M 113.7(19) . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?

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
O002 C00F C00G C00S -177.4(2) . . . . ?
O002 C00F C00G C00Y -3.0(4) . . . . ?
O002 C00F C00V C00W 178.5(2) . . . . ?
O002 C00F C00V C015 6.6(4) . . . . ?
O003 C00J C00U C00L 178.6(2) . . . . ?
O003 C00J C00U C00Y 3.6(4) . . . . ?
O003 C01F C01N C01S 67.2(3) . . . . ?
O003 C01F C01N C6 52.7(5) . . . . ?
O004 C00K C00P C014 12.6(4) . . . . ?
O004 C00K C00P C018 -175.1(2) . . . . ?
O004 C00K C017 C010 176.6(2) . . . . ?
O004 C00K C017 C01A -7.7(4) . . . . ?
O004 C01J C01O C01M -177.3(3) . . . . ?
O004 C4 C5 C01M -177.7(14) . . . . ?
O005 C00Q C012 C015 -2.0(4) . . . . ?
O005 C00Q C012 C019 -177.4(2) . . . . ?
O005 C00Q C013 C00M 179.0(3) . . . . ?
O005 C00Q C013 C01A 3.8(4) . . . . ?
O005 C01G C01L C01Q 176.6(3) . . . . ?
O006 N00B C00T C00L 165.7(3) . . . . ?
O006 N00B C00T C00R -13.6(4) . . . . ?
O007 N00B C00T C00L -14.4(4) . . . . ?
O007 N00B C00T C00R 166.2(3) . . . . ?
O008 N00E C00Z C010 172.6(3) . . . . ?
O008 N00E C00Z C018 -9.8(4) . . . . ?
O009 N00D C016 C00M -17.1(4) . . . . ?
O009 N00D C016 C019 166.1(3) . . . . ?
O00A N00D C016 C00M 162.0(3) . . . . ?
O00A N00D C016 C019 -14.8(4) . . . . ?
O00C N00E C00Z C010 -6.8(4) . . . . ?
O00C N00E C00Z C018 170.8(3) . . . . ?
N00D C016 C019 C012 179.4(3) . . . . ?
N00E C00Z C010 C017 -177.7(3) . . . . ?
N00E C00Z C018 C00P 179.3(3) . . . . ?
C00F O002 C00X C00I 34.7(3) . . . . ?
C00F C00G C00S C00O -0.1(4) . . . . ?
C00F C00G C00Y C00U -63.2(3) . . . . ?
C00F C00V C00W C00O -2.5(4) . . . . ?
C00F C00V C015 C012 61.5(3) . . . . ?
C00G C00F C00V C00W 4.8(4) . . . . ?
C00G C00F C00V C015 -167.2(2) . . . . ?
C00H C00J C00U C00L 2.9(4) . . . . ?
C00H C00J C00U C00Y -172.1(3) . . . . ?
C00H C00R C00T N00B -178.8(2) . . . . ?
C00H C00R C00T C00L 1.9(4) . . . . ?
C00J O003 C01F C01N 179.9(3) . . . . ?
C00J C00H C00R C00T -1.4(4) . . . . ?
C00J C00H C014 C00P -124.8(3) . . . . ?
C00J C00U C00Y C00G 120.9(3) . . . . ?
C00K O004 C01J C01O 105.8(3) . . . . ?
C00K O004 C4 C5 -97.7(14) . . . . ?
C00K C00P C014 C00H 63.0(3) . . . . ?
C00K C00P C018 C00Z -4.1(4) . . . . ?
C00K C017 C01A C013 -68.7(3) . . . . ?
C00L C00U C00Y C00G -54.0(3) . . . . ?
C00M C013 C01A C017 -52.0(4) . . . . ?
C00M C016 C019 C012 2.7(4) . . . . ?
C00N Si01 C011 C01B 46.5(2) . . . . ?
C00N Si01 C011 C01E 166.0(2) . . . . ?
C00N Si01 C011 C01I -74.0(2) . . . . ?
C00P C00K C017 C010 -8.6(4) . . . . ?
C00P C00K C017 C01A 167.1(3) . . . . ?
C00Q O005 C01G C01L -170.1(3) . . . . ?
C00Q C012 C015 C00V -124.4(3) . . . . ?
C00Q C012 C019 C016 -1.1(4) . . . . ?
C00Q C013 C01A C017 123.1(3) . . . . ?
C00R C00H C00J O003 -176.7(2) . . . . ?
C00R C00H C00J C00U -1.0(4) . . . . ?
C00R C00H C014 C00P 53.2(3) . . . . ?
C00S C00G C00Y C00U 111.0(3) . . . . ?
C00S C00O C00W C00V -0.9(4) . . . . ?
C00S C00O C01D C01P -179.5(3) . . . . ?
C00S C00O C01D C01R 64.6(4) . . . . ?
C00S C00O C01D C01U -51.4(4) . . . . ?
C00S C00O C01D C2 14.6(6) . . . . ?
C00S C00O C01D C3 -94.2(5) . . . . ?
C00S C00O C01D C8 156.8(5) . . . . ?
C00T C00L C00U C00J -2.4(4) . . . . ?
C00T C00L C00U C00Y 172.8(2) . . . . ?
C00U C00L C00T N00B -179.3(2) . . . . ?
C00U C00L C00T C00R 0.0(4) . . . . ?
C00V C00F C00G C00S -3.5(4) . . . . ?
C00V C00F C00G C00Y 171.0(2) . . . . ?
C00W C00O C00S C00G 2.2(4) . . . . ?
C00W C00O C01D C01P -4.5(5) . . . . ?
C00W C00O C01D C01R -120.4(3) . . . . ?
C00W C00O C01D C01U 123.6(4) . . . . ?
C00W C00O C01D C2 -170.4(5) . . . . ?
C00W C00O C01D C3 80.8(5) . . . . ?
C00W C00O C01D C8 -28.3(6) . . . . ?
C00W C00V C015 C012 -110.2(3) . . . . ?
C00X O002 C00F C00G -108.7(3) . . . . ?
C00X O002 C00F C00V 77.3(3) . . . . ?
C00Y C00G C00S C00O -174.4(3) . . . . ?
C00Z C010 C017 C00K 1.1(4) . . . . ?
C00Z C010 C017 C01A -174.5(3) . . . . ?
C010 C00Z C018 C00P -3.2(4) . . . . ?
C010 C017 C01A C013 106.9(3) . . . . ?
C012 C00Q C013 C00M 3.7(4) . . . . ?
C012 C00Q C013 C01A -171.5(3) . . . . ?
C013 C00M C016 N00D -177.7(3) . . . . ?
C013 C00M C016 C019 -1.0(4) . . . . ?
C013 C00Q C012 C015 173.3(3) . . . . ?
C013 C00Q C012 C019 -2.1(4) . . . . ?
C014 C00H C00J O003 1.2(4) . . . . ?
C014 C00H C00J C00U 177.0(3) . . . . ?
C014 C00H C00R C00T -179.4(3) . . . . ?
C014 C00P C018 C00Z 168.0(3) . . . . ?
C015 C00V C00W C00O 169.3(3) . . . . ?
C015 C012 C019 C016 -176.5(3) . . . . ?
C016 C00M C013 C00Q -2.2(4) . . . . ?
C016 C00M C013 C01A 173.1(3) . . . . ?
C017 C00K C00P C014 -162.2(3) . . . . ?
C017 C00K C00P C018 10.1(4) . . . . ?
C018 C00P C014 C00H -109.0(3) . . . . ?
C018 C00Z C010 C017 4.8(4) . . . . ?
C019 C012 C015 C00V 50.8(4) . . . . ?
C01C Si01 C011 C01B 165.9(2) . . . . ?
C01C Si01 C011 C01E -74.5(2) . . . . ?
C01C Si01 C011 C01I 45.5(3) . . . . ?
C01D C00O C00S C00G 177.4(3) . . . . ?
C01D C00O C00W C00V -176.0(3) . . . . ?
C01F O003 C00J C00H -98.2(3) . . . . ?
C01F O003 C00J C00U 85.9(3) . . . . ?
C01G O005 C00Q C012 -103.6(3) . . . . ?
C01G O005 C00Q C013 81.0(3) . . . . ?
C01H Si01 C011 C01B -71.2(2) . . . . ?
C01H Si01 C011 C01E 48.4(3) . . . . ?
C01H Si01 C011 C01I 168.4(2) . . . . ?
C01J O004 C00K C00P 64.8(3) . . . . ?
C01J O004 C00K C017 -120.2(3) . . . . ?
C4 O004 C00K C00P 117.8(8) . . . . ?
C4 O004 C00K C017 -67.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3OH'
