# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_final1
_database_code_depnum_ccdc_archive 'CCDC 1975977'
loop_
_audit_author_name
_audit_author_address
'Katherine Marczenko'
;Dalhousie University
Canada
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_audit_creation_date             2020-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C88 H144 N8 Sb12 Si8)'
_chemical_formula_sum            'C22 H36 N2 Sb3 Si2'
_chemical_formula_weight         749.96
_chemical_absolute_configuration ?
_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'
Sb Sb -0.5866 1.5461 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.3686(6)
_cell_length_b                   11.8349(4)
_cell_length_c                   25.5125(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.574(2)
_cell_angle_gamma                90
_cell_volume                     5540.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9039
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.003
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0869 before and 0.0611 after correction. The Ratio of minimum to maximum transmission is 0.8887. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            147121
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.703
_diffrn_reflns_theta_min         1.986
_diffrn_ambient_temperature      125.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                21812
_reflns_number_total             22856
_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_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 9958 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         22856
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0200
_refine_ls_restrained_S_all      1.037
_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)+(0.0111P)²+3.2287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01A(H01A,H01B), C01H(H01G,H01H), C01L(H01M,H01N), C01N(H01P,H01Q), C01R(H01T,
 H01U), C01S(H01V,H01W), C01T(H01X,H01Y), C022(H02G,H02H), C027(H02L,H02M),
 C029(H02N,H02O), C02B(H02S,H02T), C02H(H02W,H02X), C02I(H02Y,HD), C02M(H4AA,
 HE), C02N(H5AA,HF), C02O(H6AA,HG), C02S(H8AA,HJ), C02W(H1BA,HO), C02X(H2BA,HP),
  C02Y(H3BA,HQ), C030(H03A,H03B), C037(H03L,H03M), C03A(H03T,H03U), C03C(H03V,
 H03W)
2.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00V(H00V), C010(H010), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C01F(H01F), C01I(H01I), C01M(H01O), C01O(H01R),
 C01Q(H01S), C01U(H01Z), C01W(H0AA), C01Y(H2AA), C01Z(H3AA), C023(H023),
 C025(H025), C028(H028), C02D(H02U), C02G(H02V), C02J(H02Z), C02K(H02)
2.c Idealised Me refined as rotating group:
 C01C(H01C,H01D,H01E), C01K(H01J,H01K,H01L), C01V(H01,H,HA), C01X(H1AA,HB,HC),
 C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C024(H02I,H02J,H02K), C02A(H02P,
 H02Q,H02R), C02Q(H7AA,HH,HI), C02T(H9AA,HK,HL), C02U(H0BA,HM,HN), C02Z(H4BA,HR,
 HS), C032(H03C,H03D,H03E), C033(H03F,H03G,H03H), C035(H03I,H03J,H03K),
 C038(H03N,H03O,H03P), C039(H03Q,H03R,H03S), C03D(H03X,H03Y,HT), C03E(H03Z,HU,
 HV), C03F(H03,HW,HX), C03H(H5BA,HY,HZ), C03I(H6BA,H8BA,H9BA), C03J(H7BA,H0CA,
 H1CA), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Sb01 Sb 0.66997(2) 0.61647(3) 0.75935(2) 0.01616(7) Uani 1 1 d . . . . .
Sb02 Sb 0.79085(2) 0.52437(3) 0.57636(2) 0.01399(7) Uani 1 1 d . . . . .
Sb03 Sb 0.85435(2) 0.44054(2) 0.67341(2) 0.01540(7) Uani 1 1 d . . . . .
Sb04 Sb 0.82046(2) 0.62733(3) 0.73682(2) 0.01613(7) Uani 1 1 d . . . . .
Sb05 Sb 0.64744(2) 0.42562(3) 0.82344(2) 0.01615(8) Uani 1 1 d . . . . .
Sb06 Sb 0.70937(2) 0.51492(3) 0.92022(2) 0.01436(7) Uani 1 1 d . . . . .
Sb07 Sb 0.85315(2) 0.50004(3) 0.82635(2) 0.01546(7) Uani 1 1 d . . . . .
Sb08 Sb 0.73625(2) 0.29980(3) 0.69281(2) 0.01671(7) Uani 1 1 d . . . . .
Sb09 Sb 0.77248(2) 0.30155(3) 0.80280(2) 0.01701(7) Uani 1 1 d . . . . .
Sb0A Sb 0.64482(2) 0.48693(3) 0.66975(2) 0.01504(7) Uani 1 1 d . . . . .
Sb0B Sb 0.99619(2) 0.45121(3) 0.79441(2) 0.01612(8) Uani 1 1 d . . . . .
Sb0C Sb 0.50593(2) 0.41649(3) 0.70283(2) 0.01668(8) Uani 1 1 d . . . . .
Si0D Si 0.61221(8) 0.42736(12) 1.01915(6) 0.0192(3) Uani 1 1 d . . . . .
Si0E Si 1.10633(7) 0.62811(13) 0.85847(6) 0.0211(3) Uani 1 1 d . . . . .
Si0F Si 0.74902(7) 0.79614(11) 0.58224(6) 0.0180(3) Uani 1 1 d . . . . .
Si0G Si 0.74093(8) 0.78963(11) 0.91342(6) 0.0195(3) Uani 1 1 d . . . . .
Si0H Si 0.89310(8) 0.44372(12) 0.47918(6) 0.0192(3) Uani 1 1 d . . . . .
Si0I Si 1.04905(9) 0.18378(12) 0.80296(6) 0.0260(3) Uani 1 1 d . . . . .
Si0J Si 0.38498(8) 0.57253(13) 0.63569(6) 0.0232(3) Uani 1 1 d . . . . .
Si0K Si 0.47291(8) 0.13951(12) 0.69605(6) 0.0232(3) Uani 1 1 d . . . . .
N00L N 0.4557(2) 0.4744(3) 0.63398(16) 0.0178(8) Uani 1 1 d . . . . .
N00M N 1.0425(2) 0.5181(4) 0.86258(16) 0.0189(9) Uani 1 1 d . . . . .
N00N N 0.8879(2) 0.5114(3) 0.53983(16) 0.0166(8) Uani 1 1 d . . . . .
N00O N 0.5108(2) 0.2605(3) 0.66888(17) 0.0198(9) Uani 1 1 d . . . . .
N00P N 1.0021(2) 0.2967(3) 0.82982(17) 0.0204(9) Uani 1 1 d . . . . .
N00Q N 0.8160(2) 0.6906(3) 0.59193(17) 0.0170(9) Uani 1 1 d . . . . .
N00R N 0.6141(2) 0.4916(3) 0.95747(16) 0.0175(8) Uani 1 1 d . . . . .
N00S N 0.6770(2) 0.6788(3) 0.90606(17) 0.0180(9) Uani 1 1 d . . . . .
C00T C 0.8870(3) 0.7125(4) 0.61296(19) 0.0167(10) Uani 1 1 d . . . . .
C00U C 0.9304(3) 0.4520(5) 1.0014(2) 0.0256(12) Uani 1 1 d . . . . .
H00U H 0.902702 0.441864 1.031589 0.031 Uiso 1 1 calc R . . . .
C00V C 0.5754(3) 0.4263(5) 0.4972(2) 0.0237(12) Uani 1 1 d . . . . .
H00V H 0.602792 0.418982 0.466712 0.028 Uiso 1 1 calc R . . . .
C00W C 0.9477(3) 0.6347(4) 0.60835(19) 0.0169(10) Uani 1 1 d . . . . .
C00X C 0.5480(3) 0.6113(4) 0.89078(19) 0.0181(10) Uani 1 1 d . . . . .
C00Y C 0.9487(3) 0.5374(4) 0.57392(19) 0.0180(10) Uani 1 1 d . . . . .
C00Z C 0.5520(3) 0.5128(4) 0.92452(19) 0.0191(10) Uani 1 1 d . . . . .
C010 C 0.4939(3) 0.5320(4) 0.5487(2) 0.0220(11) Uani 1 1 d . . . . .
H010 H 0.465605 0.598417 0.552442 0.026 Uiso 1 1 calc R . . . .
C011 C 0.5458(3) 0.2588(4) 0.6203(2) 0.0177(10) Uani 1 1 d . . . . .
C012 C 0.9646(3) 0.2916(4) 0.8775(2) 0.0201(10) Uani 1 1 d . . . . .
C013 C 0.6050(3) 0.6943(4) 0.88557(19) 0.0177(10) Uani 1 1 d . . . . .
C014 C 0.9728(3) 0.5465(5) 0.9968(2) 0.0264(12) Uani 1 1 d . . . . .
H014 H 0.976662 0.600110 1.024486 0.032 Uiso 1 1 calc R . . . .
C015 C 0.5324(3) 0.5189(5) 0.5035(2) 0.0245(11) Uani 1 1 d . . . . .
H015 H 0.528915 0.574810 0.476783 0.029 Uiso 1 1 calc R . . . .
C016 C 0.9651(3) 0.8336(4) 0.6694(2) 0.0256(12) Uani 1 1 d . . . . .
H016 H 0.971297 0.902902 0.687871 0.031 Uiso 1 1 calc R . . . .
C017 C 0.9232(3) 0.1974(4) 0.8874(2) 0.0265(12) Uani 1 1 d . . . . .
H017 H 0.921930 0.137251 0.862670 0.032 Uiso 1 1 calc R . . . .
C018 C 0.5895(3) 0.1679(4) 0.6090(2) 0.0239(11) Uani 1 1 d . . . . .
H018 H 0.593298 0.107365 0.633459 0.029 Uiso 1 1 calc R . . . .
C019 C 0.4800(3) 0.6289(5) 0.8611(2) 0.0238(11) Uani 1 1 d . . . . .
C01A C 1.0656(3) 0.7720(4) 0.8687(2) 0.0280(13) Uani 1 1 d . . . . .
H01A H 1.059351 0.783609 0.906612 0.034 Uiso 1 1 calc R . . . .
H01B H 1.099942 0.830197 0.856830 0.034 Uiso 1 1 calc R . . . .
C01B C 1.0077(3) 0.4882(4) 0.90929(19) 0.0184(10) Uani 1 1 d . . . . .
C01C C 0.9924(4) 0.7880(5) 0.8393(3) 0.0447(17) Uani 1 1 d . . . . .
H01C H 0.998147 0.776840 0.801687 0.067 Uiso 1 1 calc GR . . . .
H01D H 0.974439 0.864643 0.845474 0.067 Uiso 1 1 calc GR . . . .
H01E H 0.957441 0.732885 0.851963 0.067 Uiso 1 1 calc GR . . . .
C01D C 0.9280(3) 0.3701(4) 0.9614(2) 0.0226(11) Uani 1 1 d . . . . .
C01E C 0.4950(3) 0.4520(4) 0.58859(19) 0.0165(10) Uani 1 1 d . . . . .
C01F C 1.0204(3) 0.7576(5) 0.6697(2) 0.0238(11) Uani 1 1 d . . . . .
H01F H 1.063973 0.771319 0.690146 0.029 Uiso 1 1 calc R . . . .
C01G C 0.5388(3) 0.3506(4) 0.5829(2) 0.0183(10) Uani 1 1 d . . . . .
C01H C 0.4180(3) 0.7229(5) 0.6328(3) 0.0331(14) Uani 1 1 d . . . . .
H01G H 0.422511 0.744271 0.595536 0.040 Uiso 1 1 calc R . . . .
H01H H 0.380853 0.772831 0.647579 0.040 Uiso 1 1 calc R . . . .
C01I C 0.5882(3) 0.7922(4) 0.8572(2) 0.0245(11) Uani 1 1 d . . . . .
H01I H 0.624504 0.849073 0.855066 0.029 Uiso 1 1 calc R . . . .
C01J C 1.0130(3) 0.6576(4) 0.6393(2) 0.0201(10) Uani 1 1 d . . . . .
C01K C 0.4912(4) 0.7436(6) 0.6623(3) 0.0500(19) Uani 1 1 d . . . . .
H01J H 0.529142 0.698771 0.646253 0.075 Uiso 1 1 calc GR . . . .
H01K H 0.487639 0.721198 0.699090 0.075 Uiso 1 1 calc GR . . . .
H01L H 0.503639 0.823942 0.660483 0.075 Uiso 1 1 calc GR . . . .
C01L C 1.1176(4) 0.2466(6) 0.7594(3) 0.0414(16) Uani 1 1 d . . . . .
H01M H 1.091596 0.290080 0.731218 0.050 Uiso 1 1 calc R . . . .
H01N H 1.148578 0.300185 0.780222 0.050 Uiso 1 1 calc R . . . .
C01M C 0.5203(3) 0.8101(5) 0.8318(2) 0.0296(13) Uani 1 1 d . . . . .
H01O H 0.510656 0.879396 0.813993 0.035 Uiso 1 1 calc R . . . .
C01N C 0.4126(3) 0.1876(5) 0.7492(2) 0.0342(14) Uani 1 1 d . . . . .
H01P H 0.442430 0.229956 0.775808 0.041 Uiso 1 1 calc R . . . .
H01Q H 0.375474 0.240027 0.733820 0.041 Uiso 1 1 calc R . . . .
C01O C 0.4679(3) 0.7295(5) 0.8324(2) 0.0293(13) Uani 1 1 d . . . . .
H01R H 0.422825 0.740774 0.813371 0.035 Uiso 1 1 calc R . . . .
C01P C 0.9683(3) 0.3833(4) 0.9147(2) 0.0198(10) Uani 1 1 d . . . . .
C01Q C 1.0693(3) 0.4866(5) 0.6090(2) 0.0289(13) Uani 1 1 d . . . . .
H01S H 1.108785 0.434750 0.610189 0.035 Uiso 1 1 calc R . . . .
C01R C 1.1389(3) 0.6261(5) 0.7899(2) 0.0314(13) Uani 1 1 d . . . . .
H01T H 1.159167 0.550393 0.782704 0.038 Uiso 1 1 calc R . . . .
H01U H 1.096792 0.638466 0.765018 0.038 Uiso 1 1 calc R . . . .
C01S C 0.8187(3) 0.7355(5) 0.9565(2) 0.0275(12) Uani 1 1 d . . . . .
H01V H 0.799390 0.706622 0.989513 0.033 Uiso 1 1 calc R . . . .
H01W H 0.841816 0.671383 0.938633 0.033 Uiso 1 1 calc R . . . .
C01T C 0.8007(3) 0.4601(5) 0.4451(2) 0.0266(12) Uani 1 1 d . . . . .
H01X H 0.765074 0.413092 0.463289 0.032 Uiso 1 1 calc R . . . .
H01Y H 0.785025 0.539910 0.447654 0.032 Uiso 1 1 calc R . . . .
C01U C 0.8991(3) 0.8106(4) 0.6420(2) 0.0219(11) Uani 1 1 d . . . . .
H01Z H 0.860829 0.864389 0.643312 0.026 Uiso 1 1 calc R . . . .
C01V C 0.9429(4) 0.1420(6) 0.7194(3) 0.0491(19) Uani 1 1 d . . . . .
H01 H 0.974349 0.180872 0.695193 0.074 Uiso 1 1 calc GR . . . .
H H 0.910183 0.196874 0.734946 0.074 Uiso 1 1 calc GR . . . .
HA H 0.913938 0.084529 0.700262 0.074 Uiso 1 1 calc GR . . . .
C01W C 0.8853(3) 0.2713(5) 0.9686(2) 0.0281(12) Uani 1 1 d . . . . .
H0AA H 0.857929 0.264079 0.999135 0.034 Uiso 1 1 calc R . . . .
C01X C 0.8724(3) 0.2348(5) 0.5317(3) 0.0351(14) Uani 1 1 d . . . . .
H1AA H 0.820161 0.251436 0.528042 0.053 Uiso 1 1 calc GR . . . .
HB H 0.892328 0.265882 0.564951 0.053 Uiso 1 1 calc GR . . . .
HC H 0.879777 0.152788 0.531365 0.053 Uiso 1 1 calc GR . . . .
C01Y C 1.0103(3) 0.5631(4) 0.9507(2) 0.0236(11) Uani 1 1 d . . . . .
H2AA H 1.039091 0.629392 0.947967 0.028 Uiso 1 1 calc R . . . .
C01Z C 0.8832(3) 0.1874(5) 0.9324(2) 0.0293(13) Uani 1 1 d . . . . .
H3AA H 0.854608 0.121823 0.937624 0.035 Uiso 1 1 calc R . . . .
C020 C 0.5872(4) 0.0867(5) 0.7729(3) 0.0414(16) Uani 1 1 d . . . . .
H02A H 0.616904 0.148813 0.760206 0.062 Uiso 1 1 calc GR . . . .
H02B H 0.619067 0.027504 0.787945 0.062 Uiso 1 1 calc GR . . . .
H02C H 0.555524 0.115032 0.799936 0.062 Uiso 1 1 calc GR . . . .
C021 C 0.5581(4) 0.6212(6) 1.0717(3) 0.0429(16) Uani 1 1 d . . . . .
H02D H 0.563887 0.663663 1.039129 0.064 Uiso 1 1 calc GR . . . .
H02E H 0.603191 0.626116 1.093618 0.064 Uiso 1 1 calc GR . . . .
H02F H 0.517731 0.653075 1.090632 0.064 Uiso 1 1 calc GR . . . .
C022 C 0.9114(3) 0.2884(4) 0.4860(2) 0.0270(12) Uani 1 1 d . . . . .
H02G H 0.895420 0.249935 0.453038 0.032 Uiso 1 1 calc R . . . .
H02H H 0.964543 0.276313 0.491471 0.032 Uiso 1 1 calc R . . . .
C023 C 0.6238(3) 0.2460(5) 0.5277(2) 0.0260(12) Uani 1 1 d . . . . .
H023 H 0.650907 0.241649 0.496931 0.031 Uiso 1 1 calc R . . . .
C024 C 0.9429(4) 0.6380(6) 0.4248(3) 0.0419(16) Uani 1 1 d . . . . .
H02I H 0.898983 0.637654 0.401493 0.063 Uiso 1 1 calc GR . . . .
H02J H 0.983182 0.672526 0.406561 0.063 Uiso 1 1 calc GR . . . .
H02K H 0.933667 0.681681 0.456422 0.063 Uiso 1 1 calc GR . . . .
C025 C 1.0724(3) 0.5804(5) 0.6399(2) 0.0259(12) Uani 1 1 d . . . . .
H025 H 1.114489 0.594323 0.661973 0.031 Uiso 1 1 calc R . . . .
C026 C 0.5790(3) 0.3412(4) 0.5360(2) 0.0204(11) Uani 1 1 d . . . . .
C027 C 0.7052(3) 0.4502(5) 1.0509(2) 0.0286(12) Uani 1 1 d . . . . .
H02L H 0.741292 0.406961 1.031231 0.034 Uiso 1 1 calc R . . . .
H02M H 0.717910 0.531240 1.048449 0.034 Uiso 1 1 calc R . . . .
C028 C 0.6284(3) 0.1610(5) 0.5634(2) 0.0291(13) Uani 1 1 d . . . . .
H028 H 0.658006 0.096983 0.557385 0.035 Uiso 1 1 calc R . . . .
C029 C 0.9895(4) 0.0858(5) 0.7626(3) 0.0383(16) Uani 1 1 d . . . . .
H02N H 1.020799 0.028588 0.746410 0.046 Uiso 1 1 calc R . . . .
H02O H 0.957013 0.045428 0.786199 0.046 Uiso 1 1 calc R . . . .
C02A C 0.8770(3) 0.8255(5) 0.9698(3) 0.0378(15) Uani 1 1 d . . . . .
H02P H 0.894067 0.858261 0.937238 0.057 Uiso 1 1 calc GR . . . .
H02Q H 0.918080 0.790588 0.989502 0.057 Uiso 1 1 calc GR . . . .
H02R H 0.855946 0.885171 0.991025 0.057 Uiso 1 1 calc GR . . . .
C02B C 0.6748(3) 0.7308(4) 0.5395(2) 0.0259(12) Uani 1 1 d . . . . .
H02S H 0.696101 0.702697 0.507027 0.031 Uiso 1 1 calc R . . . .
H02T H 0.655035 0.664784 0.558053 0.031 Uiso 1 1 calc R . . . .
C02D C 1.0086(3) 0.4661(5) 0.5754(2) 0.0243(11) Uani 1 1 d . . . . .
H02U H 1.008348 0.401726 0.553167 0.029 Uiso 1 1 calc R . . . .
C02G C 0.4239(3) 0.5468(5) 0.8618(2) 0.0292(13) Uani 1 1 d . . . . .
H02V H 0.380281 0.558060 0.840985 0.035 Uiso 1 1 calc R . . . .
C02H C 0.5421(3) 0.4982(5) 1.0586(2) 0.0309(13) Uani 1 1 d . . . . .
H02W H 0.494431 0.493859 1.038965 0.037 Uiso 1 1 calc R . . . .
H02X H 0.537641 0.455929 1.091796 0.037 Uiso 1 1 calc R . . . .
C02I C 0.7028(3) 0.8473(4) 0.6423(2) 0.0268(12) Uani 1 1 d . . . . .
H02Y H 0.655059 0.878595 0.629949 0.032 Uiso 1 1 calc R . . . .
HD H 0.692368 0.779504 0.663386 0.032 Uiso 1 1 calc R . . . .
C02J C 0.4951(3) 0.4373(5) 0.9234(2) 0.0266(13) Uani 1 1 d . . . . .
H02Z H 0.498759 0.372065 0.945017 0.032 Uiso 1 1 calc R . . . .
C02K C 0.4314(3) 0.4533(5) 0.8913(2) 0.0309(13) Uani 1 1 d . . . . .
H02 H 0.393916 0.397968 0.890533 0.037 Uiso 1 1 calc R . . . .
C02M C 0.3407(4) 0.5577(6) 0.7000(3) 0.0491(19) Uani 1 1 d . . . . .
H4AA H 0.379194 0.554662 0.728377 0.059 Uiso 1 1 calc R . . . .
HE H 0.310878 0.625894 0.705803 0.059 Uiso 1 1 calc R . . . .
C02N C 0.7764(3) 0.8365(4) 0.8488(2) 0.0278(12) Uani 1 1 d . . . . .
H5AA H 0.819903 0.790459 0.841915 0.033 Uiso 1 1 calc R . . . .
HF H 0.738858 0.818240 0.820978 0.033 Uiso 1 1 calc R . . . .
C02O C 0.5403(3) 0.0379(5) 0.7273(2) 0.0302(13) Uani 1 1 d . . . . .
H6AA H 0.513486 -0.028349 0.740131 0.036 Uiso 1 1 calc R . . . .
HG H 0.572964 0.010802 0.700105 0.036 Uiso 1 1 calc R . . . .
C02Q C 0.6118(3) 0.8110(5) 0.5244(3) 0.0394(16) Uani 1 1 d . . . . .
H7AA H 0.577453 0.772935 0.499800 0.059 Uiso 1 1 calc GR . . . .
HH H 0.631018 0.878771 0.507854 0.059 Uiso 1 1 calc GR . . . .
HI H 0.586674 0.832579 0.556002 0.059 Uiso 1 1 calc GR . . . .
C02S C 0.9631(3) 0.5163(5) 0.4401(2) 0.0315(13) Uani 1 1 d . . . . .
H8AA H 1.009982 0.517047 0.460821 0.038 Uiso 1 1 calc R . . . .
HJ H 0.970285 0.472180 0.407793 0.038 Uiso 1 1 calc R . . . .
C02T C 0.6370(5) 0.2130(6) 0.9730(3) 0.059(2) Uani 1 1 d . . . . .
H9AA H 0.621840 0.245580 0.938881 0.089 Uiso 1 1 calc GR . . . .
HK H 0.625649 0.132088 0.972996 0.089 Uiso 1 1 calc GR . . . .
HL H 0.689598 0.223594 0.979224 0.089 Uiso 1 1 calc GR . . . .
C02U C 0.7108(4) 0.4140(6) 1.1086(2) 0.0370(15) Uani 1 1 d . . . . .
H0BA H 0.701186 0.332766 1.111183 0.056 Uiso 1 1 calc GR . . . .
HM H 0.674957 0.455787 1.128282 0.056 Uiso 1 1 calc GR . . . .
HN H 0.759925 0.430252 1.123314 0.056 Uiso 1 1 calc GR . . . .
C02W C 0.6981(3) 0.9112(5) 0.9479(2) 0.0269(12) Uani 1 1 d . . . . .
H1BA H 0.736874 0.962587 0.961734 0.032 Uiso 1 1 calc R . . . .
HO H 0.666844 0.954175 0.922291 0.032 Uiso 1 1 calc R . . . .
C02X C 1.0953(3) 0.1001(5) 0.8574(2) 0.0328(14) Uani 1 1 d . . . . .
H2BA H 1.057546 0.065164 0.878640 0.039 Uiso 1 1 calc R . . . .
HP H 1.123498 0.038287 0.841814 0.039 Uiso 1 1 calc R . . . .
C02Y C 0.5965(4) 0.2717(5) 1.0162(3) 0.0342(14) Uani 1 1 d . . . . .
H3BA H 0.612037 0.238041 1.050389 0.041 Uiso 1 1 calc R . . . .
HQ H 0.543608 0.257448 1.010439 0.041 Uiso 1 1 calc R . . . .
C02Z C 0.7998(4) 0.4258(5) 0.3869(2) 0.0358(15) Uani 1 1 d . . . . .
H4BA H 0.833330 0.474227 0.368313 0.054 Uiso 1 1 calc GR . . . .
HR H 0.750355 0.434452 0.371334 0.054 Uiso 1 1 calc GR . . . .
HS H 0.815082 0.346780 0.384069 0.054 Uiso 1 1 calc GR . . . .
C030 C 1.1853(3) 0.6013(5) 0.9061(3) 0.0342(14) Uani 1 1 d . . . . .
H03A H 1.221002 0.663512 0.903518 0.041 Uiso 1 1 calc R . . . .
H03B H 1.167638 0.601638 0.942221 0.041 Uiso 1 1 calc R . . . .
C032 C 0.7967(4) 0.9587(6) 0.8428(3) 0.0469(18) Uani 1 1 d . . . . .
H03C H 0.814886 0.971170 0.807745 0.070 Uiso 1 1 calc GR . . . .
H03D H 0.834713 0.978595 0.869374 0.070 Uiso 1 1 calc GR . . . .
H03E H 0.753675 1.006112 0.847403 0.070 Uiso 1 1 calc GR . . . .
C033 C 0.2524(3) 0.6275(6) 0.5800(3) 0.0390(15) Uani 1 1 d . . . . .
H03F H 0.216357 0.605941 0.552310 0.059 Uiso 1 1 calc GR . . . .
H03G H 0.270727 0.703470 0.573005 0.059 Uiso 1 1 calc GR . . . .
H03H H 0.229438 0.626885 0.613985 0.059 Uiso 1 1 calc GR . . . .
C035 C 0.3738(4) 0.0904(6) 0.7764(3) 0.054(2) Uani 1 1 d . . . . .
H03I H 0.347438 0.044033 0.749982 0.081 Uiso 1 1 calc GR . . . .
H03J H 0.339254 0.121486 0.800798 0.081 Uiso 1 1 calc GR . . . .
H03K H 0.409875 0.043715 0.795796 0.081 Uiso 1 1 calc GR . . . .
C037 C 0.7892(3) 0.9178(4) 0.5467(2) 0.0257(12) Uani 1 1 d . . . . .
H03L H 0.749270 0.966055 0.532102 0.031 Uiso 1 1 calc R . . . .
H03M H 0.818825 0.963853 0.572113 0.031 Uiso 1 1 calc R . . . .
C038 C 0.6523(4) 0.8729(5) 0.9928(2) 0.0374(15) Uani 1 1 d . . . . .
H03N H 0.610353 0.829555 0.978818 0.056 Uiso 1 1 calc GR . . . .
H03O H 0.635220 0.939083 1.011768 0.056 Uiso 1 1 calc GR . . . .
H03P H 0.681983 0.825206 1.016860 0.056 Uiso 1 1 calc GR . . . .
C039 C 1.1975(4) 0.7159(6) 0.7799(3) 0.0487(19) Uani 1 1 d . . . . .
H03Q H 1.210640 0.712468 0.743182 0.073 Uiso 1 1 calc GR . . . .
H03R H 1.240747 0.701280 0.802797 0.073 Uiso 1 1 calc GR . . . .
H03S H 1.178208 0.791092 0.787524 0.073 Uiso 1 1 calc GR . . . .
C03A C 0.3154(3) 0.5437(5) 0.5813(3) 0.0324(14) Uani 1 1 d . . . . .
H03T H 0.339422 0.546738 0.547319 0.039 Uiso 1 1 calc R . . . .
H03U H 0.295960 0.466345 0.585459 0.039 Uiso 1 1 calc R . . . .
C03C C 0.4182(3) 0.0654(5) 0.6428(2) 0.0344(14) Uani 1 1 d . . . . .
H03V H 0.451808 0.034782 0.617067 0.041 Uiso 1 1 calc R . . . .
H03W H 0.392521 0.000773 0.658289 0.041 Uiso 1 1 calc R . . . .
C03D C 0.7374(4) 0.9338(6) 0.6799(3) 0.050(2) Uani 1 1 d . . . . .
H03X H 0.757382 0.996333 0.659842 0.075 Uiso 1 1 calc GR . . . .
H03Y H 0.776686 0.897917 0.701181 0.075 Uiso 1 1 calc GR . . . .
HT H 0.700453 0.962964 0.702929 0.075 Uiso 1 1 calc GR . . . .
C03E C 0.2913(5) 0.4518(7) 0.7043(4) 0.078(3) Uani 1 1 d . . . . .
H03Z H 0.247309 0.461309 0.681591 0.117 Uiso 1 1 calc GR . . . .
HU H 0.277572 0.442505 0.740750 0.117 Uiso 1 1 calc GR . . . .
HV H 0.317939 0.384663 0.693354 0.117 Uiso 1 1 calc GR . . . .
C03F C 1.1463(4) 0.1692(6) 0.8934(3) 0.0464(18) Uani 1 1 d . . . . .
H03 H 1.184540 0.203067 0.872941 0.070 Uiso 1 1 calc GR . . . .
HW H 1.168603 0.119932 0.920551 0.070 Uiso 1 1 calc GR . . . .
HX H 1.118645 0.229114 0.910084 0.070 Uiso 1 1 calc GR . . . .
C03H C 1.1673(5) 0.1579(7) 0.7341(4) 0.071(3) Uani 1 1 d . . . . .
H5BA H 1.198106 0.195493 0.708946 0.106 Uiso 1 1 calc GR . . . .
HY H 1.137050 0.100813 0.715755 0.106 Uiso 1 1 calc GR . . . .
HZ H 1.198192 0.121421 0.761428 0.106 Uiso 1 1 calc GR . . . .
C03I C 1.2231(4) 0.4901(7) 0.8966(3) 0.056(2) Uani 1 1 d . . . . .
H6BA H 1.238056 0.487226 0.860197 0.083 Uiso 1 1 calc GR . . . .
H8BA H 1.189632 0.427669 0.902885 0.083 Uiso 1 1 calc GR . . . .
H9BA H 1.266233 0.483537 0.920447 0.083 Uiso 1 1 calc GR . . . .
C03J C 0.3622(4) 0.1418(6) 0.6141(3) 0.0458(17) Uani 1 1 d . . . . .
H7BA H 0.338651 0.100205 0.584809 0.069 Uiso 1 1 calc GR . . . .
H0CA H 0.386773 0.208627 0.600757 0.069 Uiso 1 1 calc GR . . . .
H1CA H 0.325358 0.165316 0.638518 0.069 Uiso 1 1 calc GR . . . .
C1 C 0.8369(4) 0.8813(6) 0.5024(3) 0.0418(16) Uani 1 1 d . . . . .
H1A H 0.808492 0.833334 0.477746 0.063 Uiso 1 1 calc GR . . . .
H1B H 0.878911 0.838766 0.516943 0.063 Uiso 1 1 calc GR . . . .
H1C H 0.853973 0.948252 0.483988 0.063 Uiso 1 1 calc GR . . . .


_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
Sb01 Sb04 2.8514(5) . ?
Sb01 Sb05 2.8298(5) . ?
Sb01 Sb0A 2.7738(5) . ?
Sb02 Sb03 2.8664(5) . ?
Sb02 N00N 2.053(4) . ?
Sb02 N00Q 2.056(4) . ?
Sb03 Sb04 2.8253(5) . ?
Sb03 Sb08 2.7968(5) . ?
Sb04 Sb07 2.7792(5) . ?
Sb05 Sb06 2.8732(5) . ?
Sb05 Sb09 2.7959(5) . ?
Sb06 N00R 2.047(4) . ?
Sb06 N00S 2.056(4) . ?
Sb07 Sb09 2.8276(4) . ?
Sb07 Sb0B 2.8448(5) . ?
Sb08 Sb09 2.8549(5) . ?
Sb08 Sb0A 2.8253(4) . ?
Sb0A Sb0C 2.8477(5) . ?
Sb0B N00M 2.059(4) . ?
Sb0B N00P 2.041(4) . ?
Sb0C N00L 2.064(4) . ?
Sb0C N00O 2.043(4) . ?
Si0D N00R 1.749(4) . ?
Si0D C027 1.877(6) . ?
Si0D C02H 1.869(6) . ?
Si0D C02Y 1.866(6) . ?
Si0E N00M 1.759(4) . ?
Si0E C01A 1.883(6) . ?
Si0E C01R 1.874(6) . ?
Si0E C030 1.878(6) . ?
Si0F N00Q 1.763(4) . ?
Si0F C02B 1.874(5) . ?
Si0F C02I 1.884(6) . ?
Si0F C037 1.870(5) . ?
Si0G N00S 1.765(4) . ?
Si0G C01S 1.875(6) . ?
Si0G C02N 1.884(6) . ?
Si0G C02W 1.878(5) . ?
Si0H N00N 1.749(4) . ?
Si0H C01T 1.883(6) . ?
Si0H C022 1.876(5) . ?
Si0H C02S 1.870(6) . ?
Si0I N00P 1.746(4) . ?
Si0I C01L 1.870(7) . ?
Si0I C029 1.871(6) . ?
Si0I C02X 1.877(6) . ?
Si0J N00L 1.744(4) . ?
Si0J C01H 1.882(6) . ?
Si0J C02M 1.873(7) . ?
Si0J C03A 1.875(6) . ?
Si0K N00O 1.749(4) . ?
Si0K C01N 1.877(6) . ?
Si0K C02O 1.878(6) . ?
Si0K C03C 1.870(6) . ?
N00L C01E 1.417(6) . ?
N00M C01B 1.421(6) . ?
N00N C00Y 1.418(6) . ?
N00O C011 1.423(6) . ?
N00P C012 1.427(7) . ?
N00Q C00T 1.412(6) . ?
N00R C00Z 1.409(6) . ?
N00S C013 1.413(6) . ?
C00T C00W 1.454(7) . ?
C00T C01U 1.389(7) . ?
C00U H00U 0.9500 . ?
C00U C014 1.370(8) . ?
C00U C01D 1.406(8) . ?
C00V H00V 0.9500 . ?
C00V C015 1.364(8) . ?
C00V C026 1.411(7) . ?
C00W C00Y 1.450(7) . ?
C00W C01J 1.433(6) . ?
C00X C00Z 1.449(7) . ?
C00X C013 1.446(7) . ?
C00X C019 1.446(7) . ?
C00Y C02D 1.386(7) . ?
C00Z C02J 1.374(7) . ?
C010 H010 0.9500 . ?
C010 C015 1.387(7) . ?
C010 C01E 1.390(7) . ?
C011 C018 1.380(7) . ?
C011 C01G 1.446(7) . ?
C012 C017 1.379(7) . ?
C012 C01P 1.441(7) . ?
C013 C01I 1.393(7) . ?
C014 H014 0.9500 . ?
C014 C01Y 1.403(8) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01F 1.357(8) . ?
C016 C01U 1.399(7) . ?
C017 H017 0.9500 . ?
C017 C01Z 1.396(8) . ?
C018 H018 0.9500 . ?
C018 C028 1.394(8) . ?
C019 C01O 1.410(8) . ?
C019 C02G 1.417(8) . ?
C01A H01A 0.9900 . ?
C01A H01B 0.9900 . ?
C01A C01C 1.521(8) . ?
C01B C01P 1.448(7) . ?
C01B C01Y 1.379(7) . ?
C01C H01C 0.9800 . ?
C01C H01D 0.9800 . ?
C01C H01E 0.9800 . ?
C01D C01P 1.439(7) . ?
C01D C01W 1.424(7) . ?
C01E C01G 1.455(7) . ?
C01F H01F 0.9500 . ?
C01F C01J 1.417(7) . ?
C01G C026 1.439(7) . ?
C01H H01G 0.9900 . ?
C01H H01H 0.9900 . ?
C01H C01K 1.532(9) . ?
C01I H01I 0.9500 . ?
C01I C01M 1.397(8) . ?
C01J C025 1.423(7) . ?
C01K H01J 0.9800 . ?
C01K H01K 0.9800 . ?
C01K H01L 0.9800 . ?
C01L H01M 0.9900 . ?
C01L H01N 0.9900 . ?
C01L C03H 1.552(9) . ?
C01M H01O 0.9500 . ?
C01M C01O 1.356(8) . ?
C01N H01P 0.9900 . ?
C01N H01Q 0.9900 . ?
C01N C035 1.535(8) . ?
C01O H01R 0.9500 . ?
C01Q H01S 0.9500 . ?
C01Q C025 1.361(8) . ?
C01Q C02D 1.396(7) . ?
C01R H01T 0.9900 . ?
C01R H01U 0.9900 . ?
C01R C039 1.541(8) . ?
C01S H01V 0.9900 . ?
C01S H01W 0.9900 . ?
C01S C02A 1.538(7) . ?
C01T H01X 0.9900 . ?
C01T H01Y 0.9900 . ?
C01T C02Z 1.538(8) . ?
C01U H01Z 0.9500 . ?
C01V H01 0.9800 . ?
C01V H 0.9800 . ?
C01V HA 0.9800 . ?
C01V C029 1.518(8) . ?
C01W H0AA 0.9500 . ?
C01W C01Z 1.356(8) . ?
C01X H1AA 0.9800 . ?
C01X HB 0.9800 . ?
C01X HC 0.9800 . ?
C01X C022 1.532(8) . ?
C01Y H2AA 0.9500 . ?
C01Z H3AA 0.9500 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C020 C02O 1.530(8) . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C021 C02H 1.519(9) . ?
C022 H02G 0.9900 . ?
C022 H02H 0.9900 . ?
C023 H023 0.9500 . ?
C023 C026 1.417(7) . ?
C023 C028 1.357(8) . ?
C024 H02I 0.9800 . ?
C024 H02J 0.9800 . ?
C024 H02K 0.9800 . ?
C024 C02S 1.534(9) . ?
C025 H025 0.9500 . ?
C027 H02L 0.9900 . ?
C027 H02M 0.9900 . ?
C027 C02U 1.534(8) . ?
C028 H028 0.9500 . ?
C029 H02N 0.9900 . ?
C029 H02O 0.9900 . ?
C02A H02P 0.9800 . ?
C02A H02Q 0.9800 . ?
C02A H02R 0.9800 . ?
C02B H02S 0.9900 . ?
C02B H02T 0.9900 . ?
C02B C02Q 1.532(7) . ?
C02D H02U 0.9500 . ?
C02G H02V 0.9500 . ?
C02G C02K 1.342(8) . ?
C02H H02W 0.9900 . ?
C02H H02X 0.9900 . ?
C02I H02Y 0.9900 . ?
C02I HD 0.9900 . ?
C02I C03D 1.524(8) . ?
C02J H02Z 0.9500 . ?
C02J C02K 1.410(8) . ?
C02K H02 0.9500 . ?
C02M H4AA 0.9900 . ?
C02M HE 0.9900 . ?
C02M C03E 1.554(11) . ?
C02N H5AA 0.9900 . ?
C02N HF 0.9900 . ?
C02N C032 1.503(8) . ?
C02O H6AA 0.9900 . ?
C02O HG 0.9900 . ?
C02Q H7AA 0.9800 . ?
C02Q HH 0.9800 . ?
C02Q HI 0.9800 . ?
C02S H8AA 0.9900 . ?
C02S HJ 0.9900 . ?
C02T H9AA 0.9800 . ?
C02T HK 0.9800 . ?
C02T HL 0.9800 . ?
C02T C02Y 1.525(9) . ?
C02U H0BA 0.9800 . ?
C02U HM 0.9800 . ?
C02U HN 0.9800 . ?
C02W H1BA 0.9900 . ?
C02W HO 0.9900 . ?
C02W C038 1.521(8) . ?
C02X H2BA 0.9900 . ?
C02X HP 0.9900 . ?
C02X C03F 1.522(8) . ?
C02Y H3BA 0.9900 . ?
C02Y HQ 0.9900 . ?
C02Z H4BA 0.9800 . ?
C02Z HR 0.9800 . ?
C02Z HS 0.9800 . ?
C030 H03A 0.9900 . ?
C030 H03B 0.9900 . ?
C030 C03I 1.513(9) . ?
C032 H03C 0.9800 . ?
C032 H03D 0.9800 . ?
C032 H03E 0.9800 . ?
C033 H03F 0.9800 . ?
C033 H03G 0.9800 . ?
C033 H03H 0.9800 . ?
C033 C03A 1.524(8) . ?
C035 H03I 0.9800 . ?
C035 H03J 0.9800 . ?
C035 H03K 0.9800 . ?
C037 H03L 0.9900 . ?
C037 H03M 0.9900 . ?
C037 C1 1.524(8) . ?
C038 H03N 0.9800 . ?
C038 H03O 0.9800 . ?
C038 H03P 0.9800 . ?
C039 H03Q 0.9800 . ?
C039 H03R 0.9800 . ?
C039 H03S 0.9800 . ?
C03A H03T 0.9900 . ?
C03A H03U 0.9900 . ?
C03C H03V 0.9900 . ?
C03C H03W 0.9900 . ?
C03C C03J 1.531(9) . ?
C03D H03X 0.9800 . ?
C03D H03Y 0.9800 . ?
C03D HT 0.9800 . ?
C03E H03Z 0.9800 . ?
C03E HU 0.9800 . ?
C03E HV 0.9800 . ?
C03F H03 0.9800 . ?
C03F HW 0.9800 . ?
C03F HX 0.9800 . ?
C03H H5BA 0.9800 . ?
C03H HY 0.9800 . ?
C03H HZ 0.9800 . ?
C03I H6BA 0.9800 . ?
C03I H8BA 0.9800 . ?
C03I H9BA 0.9800 . ?
C03J H7BA 0.9800 . ?
C03J H0CA 0.9800 . ?
C03J H1CA 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
Sb05 Sb01 Sb04 108.707(14) . . ?
Sb0A Sb01 Sb04 89.189(13) . . ?
Sb0A Sb01 Sb05 90.671(13) . . ?
N00N Sb02 Sb03 92.20(11) . . ?
N00N Sb02 N00Q 88.11(16) . . ?
N00Q Sb02 Sb03 94.88(11) . . ?
Sb04 Sb03 Sb02 97.596(13) . . ?
Sb08 Sb03 Sb02 94.025(13) . . ?
Sb08 Sb03 Sb04 99.904(14) . . ?
Sb03 Sb04 Sb01 108.708(14) . . ?
Sb07 Sb04 Sb01 89.173(13) . . ?
Sb07 Sb04 Sb03 90.081(13) . . ?
Sb01 Sb05 Sb06 98.070(13) . . ?
Sb09 Sb05 Sb01 99.653(14) . . ?
Sb09 Sb05 Sb06 93.332(13) . . ?
N00R Sb06 Sb05 92.03(11) . . ?
N00R Sb06 N00S 87.85(16) . . ?
N00S Sb06 Sb05 95.50(12) . . ?
Sb04 Sb07 Sb09 100.595(14) . . ?
Sb04 Sb07 Sb0B 92.465(14) . . ?
Sb09 Sb07 Sb0B 104.616(14) . . ?
Sb03 Sb08 Sb09 91.214(13) . . ?
Sb03 Sb08 Sb0A 87.413(13) . . ?
Sb0A Sb08 Sb09 108.004(14) . . ?
Sb05 Sb09 Sb07 87.182(13) . . ?
Sb05 Sb09 Sb08 91.817(13) . . ?
Sb07 Sb09 Sb08 108.161(14) . . ?
Sb01 Sb0A Sb08 100.734(14) . . ?
Sb01 Sb0A Sb0C 92.056(14) . . ?
Sb08 Sb0A Sb0C 103.939(14) . . ?
N00M Sb0B Sb07 91.81(12) . . ?
N00P Sb0B Sb07 95.00(12) . . ?
N00P Sb0B N00M 87.63(16) . . ?
N00L Sb0C Sb0A 91.31(11) . . ?
N00O Sb0C Sb0A 94.71(12) . . ?
N00O Sb0C N00L 88.03(17) . . ?
N00R Si0D C027 105.7(2) . . ?
N00R Si0D C02H 109.4(2) . . ?
N00R Si0D C02Y 113.7(3) . . ?
C02H Si0D C027 109.9(3) . . ?
C02Y Si0D C027 107.2(3) . . ?
C02Y Si0D C02H 110.8(3) . . ?
N00M Si0E C01A 113.0(2) . . ?
N00M Si0E C01R 106.7(2) . . ?
N00M Si0E C030 109.5(2) . . ?
C01R Si0E C01A 106.6(3) . . ?
C01R Si0E C030 109.4(3) . . ?
C030 Si0E C01A 111.3(3) . . ?
N00Q Si0F C02B 105.9(2) . . ?
N00Q Si0F C02I 116.8(2) . . ?
N00Q Si0F C037 109.0(2) . . ?
C02B Si0F C02I 105.2(3) . . ?
C037 Si0F C02B 109.2(3) . . ?
C037 Si0F C02I 110.4(2) . . ?
N00S Si0G C01S 107.1(2) . . ?
N00S Si0G C02N 112.3(2) . . ?
N00S Si0G C02W 109.2(2) . . ?
C01S Si0G C02N 109.2(3) . . ?
C01S Si0G C02W 108.2(3) . . ?
C02W Si0G C02N 110.7(2) . . ?
N00N Si0H C01T 106.1(2) . . ?
N00N Si0H C022 112.5(2) . . ?
N00N Si0H C02S 109.1(2) . . ?
C022 Si0H C01T 107.4(3) . . ?
C02S Si0H C01T 109.5(3) . . ?
C02S Si0H C022 112.0(3) . . ?
N00P Si0I C01L 106.6(3) . . ?
N00P Si0I C029 113.8(3) . . ?
N00P Si0I C02X 109.2(2) . . ?
C01L Si0I C029 108.2(3) . . ?
C01L Si0I C02X 110.8(3) . . ?
C029 Si0I C02X 108.3(3) . . ?
N00L Si0J C01H 112.8(2) . . ?
N00L Si0J C02M 108.2(2) . . ?
N00L Si0J C03A 110.1(2) . . ?
C02M Si0J C01H 106.1(3) . . ?
C02M Si0J C03A 108.8(3) . . ?
C03A Si0J C01H 110.6(3) . . ?
N00O Si0K C01N 107.2(2) . . ?
N00O Si0K C02O 115.2(2) . . ?
N00O Si0K C03C 107.8(2) . . ?
C01N Si0K C02O 106.7(3) . . ?
C03C Si0K C01N 110.6(3) . . ?
C03C Si0K C02O 109.3(3) . . ?
Si0J N00L Sb0C 120.3(2) . . ?
C01E N00L Sb0C 114.1(3) . . ?
C01E N00L Si0J 123.5(3) . . ?
Si0E N00M Sb0B 119.0(2) . . ?
C01B N00M Sb0B 115.4(3) . . ?
C01B N00M Si0E 124.0(3) . . ?
Si0H N00N Sb02 121.3(2) . . ?
C00Y N00N Sb02 112.4(3) . . ?
C00Y N00N Si0H 124.7(3) . . ?
Si0K N00O Sb0C 123.1(2) . . ?
C011 N00O Sb0C 114.4(3) . . ?
C011 N00O Si0K 122.5(3) . . ?
Si0I N00P Sb0B 122.0(2) . . ?
C012 N00P Sb0B 113.4(3) . . ?
C012 N00P Si0I 124.6(3) . . ?
Si0F N00Q Sb02 120.1(2) . . ?
C00T N00Q Sb02 116.4(3) . . ?
C00T N00Q Si0F 123.4(3) . . ?
Si0D N00R Sb06 121.9(2) . . ?
C00Z N00R Sb06 112.7(3) . . ?
C00Z N00R Si0D 124.5(3) . . ?
Si0G N00S Sb06 119.8(2) . . ?
C013 N00S Sb06 116.5(3) . . ?
C013 N00S Si0G 123.4(3) . . ?
N00Q C00T C00W 123.4(4) . . ?
C01U C00T N00Q 118.6(4) . . ?
C01U C00T C00W 117.9(4) . . ?
C014 C00U H00U 120.0 . . ?
C014 C00U C01D 120.0(5) . . ?
C01D C00U H00U 120.0 . . ?
C015 C00V H00V 120.0 . . ?
C015 C00V C026 120.0(5) . . ?
C026 C00V H00V 120.0 . . ?
C00Y C00W C00T 125.7(4) . . ?
C01J C00W C00T 117.5(4) . . ?
C01J C00W C00Y 116.8(4) . . ?
C013 C00X C00Z 125.7(4) . . ?
C013 C00X C019 117.8(5) . . ?
C019 C00X C00Z 116.5(4) . . ?
N00N C00Y C00W 120.9(4) . . ?
C02D C00Y N00N 119.2(5) . . ?
C02D C00Y C00W 119.9(4) . . ?
N00R C00Z C00X 121.0(4) . . ?
C02J C00Z N00R 119.4(5) . . ?
C02J C00Z C00X 119.5(5) . . ?
C015 C010 H010 118.6 . . ?
C015 C010 C01E 122.8(5) . . ?
C01E C010 H010 118.6 . . ?
N00O C011 C01G 122.2(4) . . ?
C018 C011 N00O 118.8(5) . . ?
C018 C011 C01G 119.0(5) . . ?
N00P C012 C01P 121.4(5) . . ?
C017 C012 N00P 118.7(5) . . ?
C017 C012 C01P 119.9(5) . . ?
N00S C013 C00X 123.2(4) . . ?
C01I C013 N00S 118.8(5) . . ?
C01I C013 C00X 118.0(5) . . ?
C00U C014 H014 120.4 . . ?
C00U C014 C01Y 119.3(5) . . ?
C01Y C014 H014 120.4 . . ?
C00V C015 C010 120.4(5) . . ?
C00V C015 H015 119.8 . . ?
C010 C015 H015 119.8 . . ?
C01F C016 H016 119.8 . . ?
C01F C016 C01U 120.3(5) . . ?
C01U C016 H016 119.8 . . ?
C012 C017 H017 118.9 . . ?
C012 C017 C01Z 122.2(5) . . ?
C01Z C017 H017 118.9 . . ?
C011 C018 H018 118.6 . . ?
C011 C018 C028 122.9(5) . . ?
C028 C018 H018 118.6 . . ?
C01O C019 C00X 120.4(5) . . ?
C01O C019 C02G 119.2(5) . . ?
C02G C019 C00X 120.5(5) . . ?
Si0E C01A H01A 109.0 . . ?
Si0E C01A H01B 109.0 . . ?
H01A C01A H01B 107.8 . . ?
C01C C01A Si0E 113.1(4) . . ?
C01C C01A H01A 109.0 . . ?
C01C C01A H01B 109.0 . . ?
N00M C01B C01P 122.6(4) . . ?
C01Y C01B N00M 118.8(5) . . ?
C01Y C01B C01P 118.6(5) . . ?
C01A C01C H01C 109.5 . . ?
C01A C01C H01D 109.5 . . ?
C01A C01C H01E 109.5 . . ?
H01C C01C H01D 109.5 . . ?
H01C C01C H01E 109.5 . . ?
H01D C01C H01E 109.5 . . ?
C00U C01D C01P 121.6(5) . . ?
C00U C01D C01W 118.2(5) . . ?
C01W C01D C01P 120.1(5) . . ?
N00L C01E C01G 122.6(4) . . ?
C010 C01E N00L 118.7(5) . . ?
C010 C01E C01G 118.6(5) . . ?
C016 C01F H01F 120.1 . . ?
C016 C01F C01J 119.9(5) . . ?
C01J C01F H01F 120.1 . . ?
C011 C01G C01E 126.0(5) . . ?
C026 C01G C011 117.2(4) . . ?
C026 C01G C01E 116.9(4) . . ?
Si0J C01H H01G 108.7 . . ?
Si0J C01H H01H 108.7 . . ?
H01G C01H H01H 107.6 . . ?
C01K C01H Si0J 114.1(4) . . ?
C01K C01H H01G 108.7 . . ?
C01K C01H H01H 108.7 . . ?
C013 C01I H01I 118.7 . . ?
C013 C01I C01M 122.6(5) . . ?
C01M C01I H01I 118.7 . . ?
C01F C01J C00W 121.1(5) . . ?
C01F C01J C025 118.4(5) . . ?
C025 C01J C00W 120.5(5) . . ?
C01H C01K H01J 109.5 . . ?
C01H C01K H01K 109.5 . . ?
C01H C01K H01L 109.5 . . ?
H01J C01K H01K 109.5 . . ?
H01J C01K H01L 109.5 . . ?
H01K C01K H01L 109.5 . . ?
Si0I C01L H01M 108.8 . . ?
Si0I C01L H01N 108.8 . . ?
H01M C01L H01N 107.7 . . ?
C03H C01L Si0I 113.8(5) . . ?
C03H C01L H01M 108.8 . . ?
C03H C01L H01N 108.8 . . ?
C01I C01M H01O 119.7 . . ?
C01O C01M C01I 120.5(5) . . ?
C01O C01M H01O 119.7 . . ?
Si0K C01N H01P 108.8 . . ?
Si0K C01N H01Q 108.8 . . ?
H01P C01N H01Q 107.7 . . ?
C035 C01N Si0K 113.6(5) . . ?
C035 C01N H01P 108.8 . . ?
C035 C01N H01Q 108.8 . . ?
C019 C01O H01R 119.8 . . ?
C01M C01O C019 120.3(5) . . ?
C01M C01O H01R 119.8 . . ?
C012 C01P C01B 126.2(5) . . ?
C01D C01P C012 116.9(5) . . ?
C01D C01P C01B 116.8(5) . . ?
C025 C01Q H01S 119.7 . . ?
C025 C01Q C02D 120.6(5) . . ?
C02D C01Q H01S 119.7 . . ?
Si0E C01R H01T 108.9 . . ?
Si0E C01R H01U 108.9 . . ?
H01T C01R H01U 107.7 . . ?
C039 C01R Si0E 113.5(4) . . ?
C039 C01R H01T 108.9 . . ?
C039 C01R H01U 108.9 . . ?
Si0G C01S H01V 108.9 . . ?
Si0G C01S H01W 108.9 . . ?
H01V C01S H01W 107.7 . . ?
C02A C01S Si0G 113.4(4) . . ?
C02A C01S H01V 108.9 . . ?
C02A C01S H01W 108.9 . . ?
Si0H C01T H01X 109.0 . . ?
Si0H C01T H01Y 109.0 . . ?
H01X C01T H01Y 107.8 . . ?
C02Z C01T Si0H 112.9(4) . . ?
C02Z C01T H01X 109.0 . . ?
C02Z C01T H01Y 109.0 . . ?
C00T C01U C016 122.9(5) . . ?
C00T C01U H01Z 118.6 . . ?
C016 C01U H01Z 118.6 . . ?
H01 C01V H 109.5 . . ?
H01 C01V HA 109.5 . . ?
H C01V HA 109.5 . . ?
C029 C01V H01 109.5 . . ?
C029 C01V H 109.5 . . ?
C029 C01V HA 109.5 . . ?
C01D C01W H0AA 119.6 . . ?
C01Z C01W C01D 120.9(5) . . ?
C01Z C01W H0AA 119.6 . . ?
H1AA C01X HB 109.5 . . ?
H1AA C01X HC 109.5 . . ?
HB C01X HC 109.5 . . ?
C022 C01X H1AA 109.5 . . ?
C022 C01X HB 109.5 . . ?
C022 C01X HC 109.5 . . ?
C014 C01Y H2AA 118.3 . . ?
C01B C01Y C014 123.4(5) . . ?
C01B C01Y H2AA 118.3 . . ?
C017 C01Z H3AA 120.0 . . ?
C01W C01Z C017 119.9(5) . . ?
C01W C01Z H3AA 120.0 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C02O C020 H02A 109.5 . . ?
C02O C020 H02B 109.5 . . ?
C02O C020 H02C 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C02H C021 H02D 109.5 . . ?
C02H C021 H02E 109.5 . . ?
C02H C021 H02F 109.5 . . ?
Si0H C022 H02G 109.0 . . ?
Si0H C022 H02H 109.0 . . ?
C01X C022 Si0H 112.9(4) . . ?
C01X C022 H02G 109.0 . . ?
C01X C022 H02H 109.0 . . ?
H02G C022 H02H 107.8 . . ?
C026 C023 H023 119.7 . . ?
C028 C023 H023 119.7 . . ?
C028 C023 C026 120.5(5) . . ?
H02I C024 H02J 109.5 . . ?
H02I C024 H02K 109.5 . . ?
H02J C024 H02K 109.5 . . ?
C02S C024 H02I 109.5 . . ?
C02S C024 H02J 109.5 . . ?
C02S C024 H02K 109.5 . . ?
C01J C025 H025 119.8 . . ?
C01Q C025 C01J 120.3(5) . . ?
C01Q C025 H025 119.8 . . ?
C00V C026 C01G 121.3(5) . . ?
C00V C026 C023 118.2(5) . . ?
C023 C026 C01G 120.6(5) . . ?
Si0D C027 H02L 108.9 . . ?
Si0D C027 H02M 108.9 . . ?
H02L C027 H02M 107.7 . . ?
C02U C027 Si0D 113.2(4) . . ?
C02U C027 H02L 108.9 . . ?
C02U C027 H02M 108.9 . . ?
C018 C028 H028 120.0 . . ?
C023 C028 C018 119.9(5) . . ?
C023 C028 H028 120.0 . . ?
Si0I C029 H02N 108.5 . . ?
Si0I C029 H02O 108.5 . . ?
C01V C029 Si0I 115.1(4) . . ?
C01V C029 H02N 108.5 . . ?
C01V C029 H02O 108.5 . . ?
H02N C029 H02O 107.5 . . ?
C01S C02A H02P 109.5 . . ?
C01S C02A H02Q 109.5 . . ?
C01S C02A H02R 109.5 . . ?
H02P C02A H02Q 109.5 . . ?
H02P C02A H02R 109.5 . . ?
H02Q C02A H02R 109.5 . . ?
Si0F C02B H02S 108.7 . . ?
Si0F C02B H02T 108.7 . . ?
H02S C02B H02T 107.6 . . ?
C02Q C02B Si0F 114.3(4) . . ?
C02Q C02B H02S 108.7 . . ?
C02Q C02B H02T 108.7 . . ?
C00Y C02D C01Q 121.5(5) . . ?
C00Y C02D H02U 119.3 . . ?
C01Q C02D H02U 119.3 . . ?
C019 C02G H02V 119.5 . . ?
C02K C02G C019 121.0(5) . . ?
C02K C02G H02V 119.5 . . ?
Si0D C02H H02W 108.6 . . ?
Si0D C02H H02X 108.6 . . ?
C021 C02H Si0D 114.6(4) . . ?
C021 C02H H02W 108.6 . . ?
C021 C02H H02X 108.6 . . ?
H02W C02H H02X 107.6 . . ?
Si0F C02I H02Y 106.7 . . ?
Si0F C02I HD 106.7 . . ?
H02Y C02I HD 106.6 . . ?
C03D C02I Si0F 122.5(4) . . ?
C03D C02I H02Y 106.7 . . ?
C03D C02I HD 106.7 . . ?
C00Z C02J H02Z 118.8 . . ?
C00Z C02J C02K 122.4(5) . . ?
C02K C02J H02Z 118.8 . . ?
C02G C02K C02J 119.9(5) . . ?
C02G C02K H02 120.1 . . ?
C02J C02K H02 120.1 . . ?
Si0J C02M H4AA 108.6 . . ?
Si0J C02M HE 108.6 . . ?
H4AA C02M HE 107.6 . . ?
C03E C02M Si0J 114.6(6) . . ?
C03E C02M H4AA 108.6 . . ?
C03E C02M HE 108.6 . . ?
Si0G C02N H5AA 107.8 . . ?
Si0G C02N HF 107.8 . . ?
H5AA C02N HF 107.1 . . ?
C032 C02N Si0G 118.0(4) . . ?
C032 C02N H5AA 107.8 . . ?
C032 C02N HF 107.8 . . ?
Si0K C02O H6AA 108.6 . . ?
Si0K C02O HG 108.6 . . ?
C020 C02O Si0K 114.8(4) . . ?
C020 C02O H6AA 108.6 . . ?
C020 C02O HG 108.6 . . ?
H6AA C02O HG 107.6 . . ?
C02B C02Q H7AA 109.5 . . ?
C02B C02Q HH 109.5 . . ?
C02B C02Q HI 109.5 . . ?
H7AA C02Q HH 109.5 . . ?
H7AA C02Q HI 109.5 . . ?
HH C02Q HI 109.5 . . ?
Si0H C02S H8AA 108.8 . . ?
Si0H C02S HJ 108.8 . . ?
C024 C02S Si0H 113.8(4) . . ?
C024 C02S H8AA 108.8 . . ?
C024 C02S HJ 108.8 . . ?
H8AA C02S HJ 107.7 . . ?
H9AA C02T HK 109.5 . . ?
H9AA C02T HL 109.5 . . ?
HK C02T HL 109.5 . . ?
C02Y C02T H9AA 109.5 . . ?
C02Y C02T HK 109.5 . . ?
C02Y C02T HL 109.5 . . ?
C027 C02U H0BA 109.5 . . ?
C027 C02U HM 109.5 . . ?
C027 C02U HN 109.5 . . ?
H0BA C02U HM 109.5 . . ?
H0BA C02U HN 109.5 . . ?
HM C02U HN 109.5 . . ?
Si0G C02W H1BA 109.1 . . ?
Si0G C02W HO 109.1 . . ?
H1BA C02W HO 107.8 . . ?
C038 C02W Si0G 112.4(4) . . ?
C038 C02W H1BA 109.1 . . ?
C038 C02W HO 109.1 . . ?
Si0I C02X H2BA 108.7 . . ?
Si0I C02X HP 108.7 . . ?
H2BA C02X HP 107.6 . . ?
C03F C02X Si0I 114.2(4) . . ?
C03F C02X H2BA 108.7 . . ?
C03F C02X HP 108.7 . . ?
Si0D C02Y H3BA 108.9 . . ?
Si0D C02Y HQ 108.9 . . ?
C02T C02Y Si0D 113.5(4) . . ?
C02T C02Y H3BA 108.9 . . ?
C02T C02Y HQ 108.9 . . ?
H3BA C02Y HQ 107.7 . . ?
C01T C02Z H4BA 109.5 . . ?
C01T C02Z HR 109.5 . . ?
C01T C02Z HS 109.5 . . ?
H4BA C02Z HR 109.5 . . ?
H4BA C02Z HS 109.5 . . ?
HR C02Z HS 109.5 . . ?
Si0E C030 H03A 109.0 . . ?
Si0E C030 H03B 109.0 . . ?
H03A C030 H03B 107.8 . . ?
C03I C030 Si0E 112.9(5) . . ?
C03I C030 H03A 109.0 . . ?
C03I C030 H03B 109.0 . . ?
C02N C032 H03C 109.5 . . ?
C02N C032 H03D 109.5 . . ?
C02N C032 H03E 109.5 . . ?
H03C C032 H03D 109.5 . . ?
H03C C032 H03E 109.5 . . ?
H03D C032 H03E 109.5 . . ?
H03F C033 H03G 109.5 . . ?
H03F C033 H03H 109.5 . . ?
H03G C033 H03H 109.5 . . ?
C03A C033 H03F 109.5 . . ?
C03A C033 H03G 109.5 . . ?
C03A C033 H03H 109.5 . . ?
C01N C035 H03I 109.5 . . ?
C01N C035 H03J 109.5 . . ?
C01N C035 H03K 109.5 . . ?
H03I C035 H03J 109.5 . . ?
H03I C035 H03K 109.5 . . ?
H03J C035 H03K 109.5 . . ?
Si0F C037 H03L 108.9 . . ?
Si0F C037 H03M 108.9 . . ?
H03L C037 H03M 107.8 . . ?
C1 C037 Si0F 113.2(4) . . ?
C1 C037 H03L 108.9 . . ?
C1 C037 H03M 108.9 . . ?
C02W C038 H03N 109.5 . . ?
C02W C038 H03O 109.5 . . ?
C02W C038 H03P 109.5 . . ?
H03N C038 H03O 109.5 . . ?
H03N C038 H03P 109.5 . . ?
H03O C038 H03P 109.5 . . ?
C01R C039 H03Q 109.5 . . ?
C01R C039 H03R 109.5 . . ?
C01R C039 H03S 109.5 . . ?
H03Q C039 H03R 109.5 . . ?
H03Q C039 H03S 109.5 . . ?
H03R C039 H03S 109.5 . . ?
Si0J C03A H03T 109.0 . . ?
Si0J C03A H03U 109.0 . . ?
C033 C03A Si0J 112.9(4) . . ?
C033 C03A H03T 109.0 . . ?
C033 C03A H03U 109.0 . . ?
H03T C03A H03U 107.8 . . ?
Si0K C03C H03V 108.9 . . ?
Si0K C03C H03W 108.9 . . ?
H03V C03C H03W 107.7 . . ?
C03J C03C Si0K 113.4(4) . . ?
C03J C03C H03V 108.9 . . ?
C03J C03C H03W 108.9 . . ?
C02I C03D H03X 109.5 . . ?
C02I C03D H03Y 109.5 . . ?
C02I C03D HT 109.5 . . ?
H03X C03D H03Y 109.5 . . ?
H03X C03D HT 109.5 . . ?
H03Y C03D HT 109.5 . . ?
C02M C03E H03Z 109.5 . . ?
C02M C03E HU 109.5 . . ?
C02M C03E HV 109.5 . . ?
H03Z C03E HU 109.5 . . ?
H03Z C03E HV 109.5 . . ?
HU C03E HV 109.5 . . ?
C02X C03F H03 109.5 . . ?
C02X C03F HW 109.5 . . ?
C02X C03F HX 109.5 . . ?
H03 C03F HW 109.5 . . ?
H03 C03F HX 109.5 . . ?
HW C03F HX 109.5 . . ?
C01L C03H H5BA 109.5 . . ?
C01L C03H HY 109.5 . . ?
C01L C03H HZ 109.5 . . ?
H5BA C03H HY 109.5 . . ?
H5BA C03H HZ 109.5 . . ?
HY C03H HZ 109.5 . . ?
C030 C03I H6BA 109.5 . . ?
C030 C03I H8BA 109.5 . . ?
C030 C03I H9BA 109.5 . . ?
H6BA C03I H8BA 109.5 . . ?
H6BA C03I H9BA 109.5 . . ?
H8BA C03I H9BA 109.5 . . ?
C03C C03J H7BA 109.5 . . ?
C03C C03J H0CA 109.5 . . ?
C03C C03J H1CA 109.5 . . ?
H7BA C03J H0CA 109.5 . . ?
H7BA C03J H1CA 109.5 . . ?
H0CA C03J H1CA 109.5 . . ?
C037 C1 H1A 109.5 . . ?
C037 C1 H1B 109.5 . . ?
C037 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21c
_database_code_depnum_ccdc_archive 'CCDC 1980822'
loop_
_audit_author_name
_audit_author_address
'Katherine Marczenko'
;Dalhousie University
Canada
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_audit_creation_date             2020-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H72 Bi N4 Sb Si4'
_chemical_formula_sum            'C44 H72 Bi N4 Sb Si4'
_chemical_formula_weight         1100.14
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 '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                   10.5482(4)
_cell_length_b                   12.2644(5)
_cell_length_c                   19.2011(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.6560(10)
_cell_angle_gamma                90
_cell_volume                     2432.77(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4778
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      72.17
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.609
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0435 before and 0.0381 after correction. The Ratio of minimum to maximum transmission is 0.9410. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1761
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            130846
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.237
_diffrn_reflns_theta_min         4.304
_diffrn_ambient_temperature      115.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Quest Photon II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4774
_reflns_number_total             4778
_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_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         3.260
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.112
_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)+(0.0492P)²+5.8005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Bi01, Sb01}
3. Uiso/Uaniso restraints and constraints
Uanis(Bi01) = Uanis(Sb01)
4. Others
 Fixed Sof: Bi01(0.5) Sb01(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00D(H00D,H00E), C00E(H00F,H00G), C00J(H00N,H00O), C00M(H00T,
 H00U), C00N(H00V,H00W)
5.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00C), C00F(H00H), C00G(H00I), C00H(H00J), C00L(H00S)
5.c Idealised Me refined as rotating group:
 C00I(H00K,H00L,H00M), C00K(H00P,H00Q,H00R), C00O(H00X,H00Y,H), C00P(H00Z,HA,
 HB), C00Q(H00,HC,HD), C00R(H0AA,HE,HF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Bi01 Bi 0.36178(2) 0.53636(2) 0.49124(2) 0.01986(9) Uani 0.5 1 d . . P . .
Sb01 Sb 0.36178(2) 0.53636(2) 0.49124(2) 0.01986(9) Uani 0.5 1 d . . P . .
Si02 Si 0.31781(10) 0.80810(8) 0.49908(5) 0.0214(2) Uani 1 1 d . . . . .
Si03 Si 0.18419(12) 0.45867(8) 0.33286(6) 0.0252(3) Uani 1 1 d . . . . .
N004 N 0.4020(3) 0.7006(2) 0.46883(16) 0.0216(6) Uani 1 1 d . . . . .
N005 N 0.3276(3) 0.5172(3) 0.37982(16) 0.0219(6) Uani 1 1 d . . . . .
C006 C 0.4993(4) 0.7142(3) 0.42891(18) 0.0208(7) Uani 1 1 d . . . . .
C007 C 0.4308(4) 0.5483(3) 0.3475(2) 0.0226(8) Uani 1 1 d . . . . .
C008 C 0.4555(4) 0.4878(3) 0.2904(2) 0.0283(8) Uani 1 1 d . . . . .
H008 H 0.400368 0.428067 0.273738 0.034 Uiso 1 1 calc R . . . .
C009 C 0.3918(4) 0.8503(3) 0.5922(2) 0.0289(8) Uani 1 1 d . . . . .
H00A H 0.479408 0.879906 0.593056 0.035 Uiso 1 1 calc R . . . .
H00B H 0.338865 0.909333 0.606942 0.035 Uiso 1 1 calc R . . . .
C00A C 0.5846(4) 0.8010(3) 0.4455(2) 0.0278(8) Uani 1 1 d . . . . .
H00C H 0.573370 0.849995 0.482129 0.033 Uiso 1 1 calc R . . . .
C00B C 0.6208(4) 0.6606(3) 0.3371(2) 0.0252(8) Uani 1 1 d . . . . .
C00C C 0.5148(4) 0.6406(3) 0.37273(18) 0.0212(7) Uani 1 1 d . . . . .
C00D C 0.3035(4) 0.9282(3) 0.4374(2) 0.0304(9) Uani 1 1 d . . . . .
H00D H 0.258717 0.987999 0.457262 0.037 Uiso 1 1 calc R . . . .
H00E H 0.391556 0.954094 0.435239 0.037 Uiso 1 1 calc R . . . .
C00E C 0.1489(4) 0.7587(4) 0.4981(2) 0.0301(9) Uani 1 1 d . . . . .
H00F H 0.111175 0.729940 0.450216 0.036 Uiso 1 1 calc R . . . .
H00G H 0.152457 0.698194 0.532521 0.036 Uiso 1 1 calc R . . . .
C00F C 0.6868(4) 0.8189(3) 0.4099(2) 0.0311(9) Uani 1 1 d . . . . .
H00H H 0.742735 0.879681 0.422316 0.037 Uiso 1 1 calc R . . . .
C00G C 0.5578(5) 0.5111(4) 0.2565(2) 0.0331(9) Uani 1 1 d . . . . .
H00I H 0.570092 0.468332 0.217177 0.040 Uiso 1 1 calc R . . . .
C00H C 0.7057(4) 0.7498(4) 0.3581(2) 0.0313(9) Uani 1 1 d . . . . .
H00J H 0.776760 0.761107 0.335487 0.038 Uiso 1 1 calc R . . . .
C00I C 0.2302(5) 0.9038(4) 0.3617(2) 0.0396(11) Uani 1 1 d . . . . .
H00K H 0.223331 0.970623 0.333149 0.059 Uiso 1 1 calc GR . . . .
H00L H 0.143246 0.877038 0.363206 0.059 Uiso 1 1 calc GR . . . .
H00M H 0.277002 0.848232 0.340247 0.059 Uiso 1 1 calc GR . . . .
C00J C 0.1969(5) 0.3075(3) 0.3209(2) 0.0344(9) Uani 1 1 d . . . . .
H00N H 0.111272 0.278970 0.297138 0.041 Uiso 1 1 calc R . . . .
H00O H 0.258468 0.293036 0.289263 0.041 Uiso 1 1 calc R . . . .
C00K C 0.4018(5) 0.7572(4) 0.6451(2) 0.0429(12) Uani 1 1 d . . . . .
H00P H 0.447109 0.695702 0.628448 0.064 Uiso 1 1 calc GR . . . .
H00Q H 0.314804 0.734227 0.649455 0.064 Uiso 1 1 calc GR . . . .
H00R H 0.450130 0.781527 0.691542 0.064 Uiso 1 1 calc GR . . . .
C00L C 0.6393(4) 0.5944(4) 0.2797(2) 0.0327(9) Uani 1 1 d . . . . .
H00S H 0.709874 0.608645 0.257184 0.039 Uiso 1 1 calc R . . . .
C00M C 0.0572(5) 0.4848(4) 0.3866(3) 0.0366(10) Uani 1 1 d . . . . .
H00T H 0.085677 0.451968 0.434302 0.044 Uiso 1 1 calc R . . . .
H00U H 0.049515 0.564467 0.393005 0.044 Uiso 1 1 calc R . . . .
C00N C 0.1358(5) 0.5238(4) 0.2431(3) 0.0388(11) Uani 1 1 d . . . . .
H00V H 0.196933 0.500332 0.213063 0.047 Uiso 1 1 calc R . . . .
H00W H 0.048595 0.497317 0.220262 0.047 Uiso 1 1 calc R . . . .
C00O C 0.2419(6) 0.2468(4) 0.3906(3) 0.0545(14) Uani 1 1 d . . . . .
H00X H 0.246284 0.168554 0.381112 0.082 Uiso 1 1 calc GR . . . .
H00Y H 0.180578 0.259676 0.421874 0.082 Uiso 1 1 calc GR . . . .
H H 0.327811 0.273166 0.413776 0.082 Uiso 1 1 calc GR . . . .
C00P C 0.0604(5) 0.8495(4) 0.5170(3) 0.0488(12) Uani 1 1 d . . . . .
H00Z H 0.055435 0.909155 0.482612 0.073 Uiso 1 1 calc GR . . . .
HA H 0.096028 0.876910 0.564869 0.073 Uiso 1 1 calc GR . . . .
HB H -0.026429 0.819945 0.515475 0.073 Uiso 1 1 calc GR . . . .
C00Q C -0.0756(5) 0.4392(5) 0.3530(3) 0.0463(12) Uani 1 1 d . . . . .
H00 H -0.100702 0.465286 0.303935 0.069 Uiso 1 1 calc GR . . . .
HC H -0.139435 0.463741 0.380329 0.069 Uiso 1 1 calc GR . . . .
HD H -0.072088 0.359381 0.353303 0.069 Uiso 1 1 calc GR . . . .
C00R C 0.1337(7) 0.6482(5) 0.2455(4) 0.0692(19) Uani 1 1 d . . . . .
H0AA H 0.101936 0.676825 0.197462 0.104 Uiso 1 1 calc GR . . . .
HE H 0.221447 0.675482 0.263749 0.104 Uiso 1 1 calc GR . . . .
HF H 0.076356 0.672220 0.276773 0.104 Uiso 1 1 calc GR . . . .


_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
Bi01 Bi01 3.0024(3) 3_666 ?
Bi01 N004 2.121(3) . ?
Bi01 N005 2.110(3) . ?
Si02 N004 1.752(3) . ?
Si02 C009 1.873(4) . ?
Si02 C00D 1.877(4) . ?
Si02 C00E 1.878(4) . ?
Si03 N005 1.751(4) . ?
Si03 C00J 1.876(4) . ?
Si03 C00M 1.876(5) . ?
Si03 C00N 1.875(5) . ?
N004 C006 1.410(5) . ?
N005 C007 1.410(5) . ?
C006 C00A 1.389(6) . ?
C006 C00C 1.440(5) . ?
C007 C008 1.390(6) . ?
C007 C00C 1.458(6) . ?
C008 H008 0.9500 . ?
C008 C00G 1.398(6) . ?
C009 H00A 0.9900 . ?
C009 H00B 0.9900 . ?
C009 C00K 1.518(6) . ?
C00A H00C 0.9500 . ?
C00A C00F 1.406(6) . ?
C00B C00C 1.445(5) . ?
C00B C00H 1.420(6) . ?
C00B C00L 1.413(6) . ?
C00D H00D 0.9900 . ?
C00D H00E 0.9900 . ?
C00D C00I 1.532(6) . ?
C00E H00F 0.9900 . ?
C00E H00G 0.9900 . ?
C00E C00P 1.542(6) . ?
C00F H00H 0.9500 . ?
C00F C00H 1.352(6) . ?
C00G H00I 0.9500 . ?
C00G C00L 1.351(7) . ?
C00H H00J 0.9500 . ?
C00I H00K 0.9800 . ?
C00I H00L 0.9800 . ?
C00I H00M 0.9800 . ?
C00J H00N 0.9900 . ?
C00J H00O 0.9900 . ?
C00J C00O 1.522(7) . ?
C00K H00P 0.9800 . ?
C00K H00Q 0.9800 . ?
C00K H00R 0.9800 . ?
C00L H00S 0.9500 . ?
C00M H00T 0.9900 . ?
C00M H00U 0.9900 . ?
C00M C00Q 1.525(7) . ?
C00N H00V 0.9900 . ?
C00N H00W 0.9900 . ?
C00N C00R 1.527(8) . ?
C00O H00X 0.9800 . ?
C00O H00Y 0.9800 . ?
C00O H 0.9800 . ?
C00P H00Z 0.9800 . ?
C00P HA 0.9800 . ?
C00P HB 0.9800 . ?
C00Q H00 0.9800 . ?
C00Q HC 0.9800 . ?
C00Q HD 0.9800 . ?
C00R H0AA 0.9800 . ?
C00R HE 0.9800 . ?
C00R HF 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
N004 Bi01 Bi01 94.33(9) . 3_666 ?
N005 Bi01 Bi01 92.49(10) . 3_666 ?
N005 Bi01 N004 84.27(12) . . ?
N004 Si02 C009 112.52(17) . . ?
N004 Si02 C00D 111.24(17) . . ?
N004 Si02 C00E 107.30(18) . . ?
C009 Si02 C00D 110.51(19) . . ?
C009 Si02 C00E 108.08(19) . . ?
C00D Si02 C00E 106.9(2) . . ?
N005 Si03 C00J 113.12(19) . . ?
N005 Si03 C00M 106.58(18) . . ?
N005 Si03 C00N 110.2(2) . . ?
C00J Si03 C00M 108.3(2) . . ?
C00N Si03 C00J 108.7(2) . . ?
C00N Si03 C00M 109.9(2) . . ?
Si02 N004 Bi01 120.78(16) . . ?
C006 N004 Bi01 114.8(2) . . ?
C006 N004 Si02 124.4(2) . . ?
Si03 N005 Bi01 121.37(18) . . ?
C007 N005 Bi01 115.3(2) . . ?
C007 N005 Si03 123.2(3) . . ?
N004 C006 C00C 122.6(3) . . ?
C00A C006 N004 118.3(3) . . ?
C00A C006 C00C 119.1(3) . . ?
N005 C007 C00C 122.3(3) . . ?
C008 C007 N005 119.1(4) . . ?
C008 C007 C00C 118.6(4) . . ?
C007 C008 H008 118.6 . . ?
C007 C008 C00G 122.9(4) . . ?
C00G C008 H008 118.6 . . ?
Si02 C009 H00A 109.0 . . ?
Si02 C009 H00B 109.0 . . ?
H00A C009 H00B 107.8 . . ?
C00K C009 Si02 113.0(3) . . ?
C00K C009 H00A 109.0 . . ?
C00K C009 H00B 109.0 . . ?
C006 C00A H00C 118.9 . . ?
C006 C00A C00F 122.2(4) . . ?
C00F C00A H00C 118.9 . . ?
C00H C00B C00C 120.0(4) . . ?
C00L C00B C00C 120.9(4) . . ?
C00L C00B C00H 119.1(4) . . ?
C006 C00C C007 125.6(3) . . ?
C006 C00C C00B 117.6(3) . . ?
C00B C00C C007 116.7(3) . . ?
Si02 C00D H00D 108.8 . . ?
Si02 C00D H00E 108.8 . . ?
H00D C00D H00E 107.6 . . ?
C00I C00D Si02 114.0(3) . . ?
C00I C00D H00D 108.8 . . ?
C00I C00D H00E 108.8 . . ?
Si02 C00E H00F 109.1 . . ?
Si02 C00E H00G 109.1 . . ?
H00F C00E H00G 107.8 . . ?
C00P C00E Si02 112.5(3) . . ?
C00P C00E H00F 109.1 . . ?
C00P C00E H00G 109.1 . . ?
C00A C00F H00H 120.0 . . ?
C00H C00F C00A 120.1(4) . . ?
C00H C00F H00H 120.0 . . ?
C008 C00G H00I 120.0 . . ?
C00L C00G C008 120.0(4) . . ?
C00L C00G H00I 120.0 . . ?
C00B C00H H00J 119.5 . . ?
C00F C00H C00B 121.0(4) . . ?
C00F C00H H00J 119.5 . . ?
C00D C00I H00K 109.5 . . ?
C00D C00I H00L 109.5 . . ?
C00D C00I H00M 109.5 . . ?
H00K C00I H00L 109.5 . . ?
H00K C00I H00M 109.5 . . ?
H00L C00I H00M 109.5 . . ?
Si03 C00J H00N 109.0 . . ?
Si03 C00J H00O 109.0 . . ?
H00N C00J H00O 107.8 . . ?
C00O C00J Si03 113.1(3) . . ?
C00O C00J H00N 109.0 . . ?
C00O C00J H00O 109.0 . . ?
C009 C00K H00P 109.5 . . ?
C009 C00K H00Q 109.5 . . ?
C009 C00K H00R 109.5 . . ?
H00P C00K H00Q 109.5 . . ?
H00P C00K H00R 109.5 . . ?
H00Q C00K H00R 109.5 . . ?
C00B C00L H00S 119.6 . . ?
C00G C00L C00B 120.8(4) . . ?
C00G C00L H00S 119.6 . . ?
Si03 C00M H00T 108.8 . . ?
Si03 C00M H00U 108.8 . . ?
H00T C00M H00U 107.7 . . ?
C00Q C00M Si03 113.7(3) . . ?
C00Q C00M H00T 108.8 . . ?
C00Q C00M H00U 108.8 . . ?
Si03 C00N H00V 108.8 . . ?
Si03 C00N H00W 108.8 . . ?
H00V C00N H00W 107.7 . . ?
C00R C00N Si03 113.6(4) . . ?
C00R C00N H00V 108.8 . . ?
C00R C00N H00W 108.8 . . ?
C00J C00O H00X 109.5 . . ?
C00J C00O H00Y 109.5 . . ?
C00J C00O H 109.5 . . ?
H00X C00O H00Y 109.5 . . ?
H00X C00O H 109.5 . . ?
H00Y C00O H 109.5 . . ?
C00E C00P H00Z 109.5 . . ?
C00E C00P HA 109.5 . . ?
C00E C00P HB 109.5 . . ?
H00Z C00P HA 109.5 . . ?
H00Z C00P HB 109.5 . . ?
HA C00P HB 109.5 . . ?
C00M C00Q H00 109.5 . . ?
C00M C00Q HC 109.5 . . ?
C00M C00Q HD 109.5 . . ?
H00 C00Q HC 109.5 . . ?
H00 C00Q HD 109.5 . . ?
HC C00Q HD 109.5 . . ?
C00N C00R H0AA 109.5 . . ?
C00N C00R HE 109.5 . . ?
C00N C00R HF 109.5 . . ?
H0AA C00R HE 109.5 . . ?
H0AA C00R HF 109.5 . . ?
HE C00R HF 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_etnapthsbsbinapthme
_database_code_depnum_ccdc_archive 'CCDC 1975978'
loop_
_audit_author_name
_audit_author_address
'Katherine Marczenko'
;Dalhousie University
Canada
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_etnapthsbsbinapthme 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.99 Report
RESPONSE: Residual electron density from heavy element
;
# Added during the CSD deposition process: Tuesday 07 January 2020 02:43 PM
# end Validation Reply Form

_audit_creation_date             2020-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H60 Bi N4 S Sb Si4'
_chemical_formula_sum            'C38 H60 Bi N4 S Sb Si4'
_chemical_formula_weight         1048.05
_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 0.0181 0.0091 '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'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   16.5940(6)
_cell_length_b                   12.7708(4)
_cell_length_c                   21.9816(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.2140(10)
_cell_angle_gamma                90
_cell_volume                     4424.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      72.17
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.264
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1125 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.7175.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.0921
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            106069
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.252
_diffrn_reflns_theta_min         2.803
_diffrn_ambient_temperature      116
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8657
_reflns_number_total             8717
_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_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.047
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8717
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0178
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+6.3734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0440
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00O(H00C,H00D), C00S(H00L,H00M), C00X(H00R,H00S), C00Z(H00Z,
 H), C014(H01G,H01H)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00I(H00I), C00K(H00K), C00P(H00P), C00T(H00T),
 C00U(H00U), C00V(H00V), C012(H012), C013(H013), C016(H016), C019(H019)
2.c Idealised Me refined as rotating group:
 C00R(H00E,H00G,H00J), C00W(H00N,H00O,H00Q), C00Y(H00W,H00X,H00Y), C010(H01A,
 H01B,H01C), C011(H01D,H01E,H01F), C015(H01I,H01J,H01K), C017(H01L,H01M,H01N),
 C018(H01O,H01P,H01Q), C01A(H01R,H01S,H01T), C01B(H01U,H01V,H01W), C01C(H01X,
 H01Y,HA), C01D(H01Z,HB,HC)
;
_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
Bi01 Bi 0.72526(2) 0.33492(2) 0.71757(2) 0.01559(3) Uani 1 1 d . . . . .
Sb02 Sb 0.75677(2) 0.21213(2) 0.55006(2) 0.01710(4) Uani 1 1 d . . . . .
S003 S 0.66626(4) 0.30372(5) 0.59738(3) 0.02325(12) Uani 1 1 d . . . . .
Si04 Si 0.93929(4) 0.32823(5) 0.56975(3) 0.01861(12) Uani 1 1 d . . . . .
Si05 Si 0.77877(4) 0.58671(5) 0.75367(3) 0.01934(12) Uani 1 1 d . . . . .
Si06 Si 0.72234(4) -0.03789(5) 0.55627(3) 0.02156(13) Uani 1 1 d . . . . .
Si07 Si 0.58013(4) 0.25454(5) 0.78271(3) 0.02274(13) Uani 1 1 d . . . . .
N008 N 0.77379(12) 0.07333(15) 0.59880(9) 0.0188(4) Uani 1 1 d . . . . .
N009 N 0.59948(12) 0.33742(16) 0.72569(10) 0.0205(4) Uani 1 1 d . . . . .
N00A N 0.87464(12) 0.25825(15) 0.60530(9) 0.0176(4) Uani 1 1 d . . . . .
N00B N 0.70682(12) 0.50039(15) 0.70491(10) 0.0191(4) Uani 1 1 d . . . . .
C00C C 0.80717(15) 0.07692(18) 0.66624(11) 0.0195(5) Uani 1 1 d . . . . .
C00D C 0.89331(14) 0.24730(18) 0.67209(11) 0.0173(4) Uani 1 1 d . . . . .
C00E C 0.86403(14) 0.15850(18) 0.70067(11) 0.0175(4) Uani 1 1 d . . . . .
C00F C 0.94415(15) 0.2331(2) 0.80673(11) 0.0234(5) Uani 1 1 d . . . . .
H00F H 0.963031 0.227562 0.852096 0.028 Uiso 1 1 calc R . . . .
C00G C 0.63519(15) 0.52865(18) 0.65317(11) 0.0188(4) Uani 1 1 d . . . . .
C00H C 0.96730(15) 0.3176(2) 0.77838(12) 0.0234(5) Uani 1 1 d . . . . .
H00H H 1.001228 0.371312 0.803725 0.028 Uiso 1 1 calc R . . . .
C00I C 0.94062(15) 0.32457(19) 0.71140(12) 0.0208(5) Uani 1 1 d . . . . .
H00I H 0.955694 0.384987 0.692172 0.025 Uiso 1 1 calc R . . . .
C00J C 0.53661(14) 0.38893(19) 0.67644(11) 0.0202(5) Uani 1 1 d . . . . .
C00K C 0.78334(18) -0.0006(2) 0.70136(13) 0.0289(6) Uani 1 1 d . . . . .
H00K H 0.745008 -0.053274 0.678999 0.035 Uiso 1 1 calc R . . . .
C00L C 1.05350(15) 0.2944(2) 0.61032(12) 0.0241(5) Uani 1 1 d . . . . .
H00A H 1.070507 0.321488 0.654739 0.029 Uiso 1 1 calc R . . . .
H00B H 1.059431 0.217281 0.612613 0.029 Uiso 1 1 calc R . . . .
C00M C 0.48490(16) 0.5196(2) 0.59005(12) 0.0256(5) Uani 1 1 d . . . . .
C00N C 0.89254(15) 0.15376(19) 0.76977(12) 0.0213(5) Uani 1 1 d . . . . .
C00O C 0.61969(17) -0.0697(2) 0.57145(14) 0.0295(6) Uani 1 1 d . . . . .
H00C H 0.583368 -0.110397 0.534764 0.035 Uiso 1 1 calc R . . . .
H00D H 0.631847 -0.114392 0.610060 0.035 Uiso 1 1 calc R . . . .
C00P C 0.64485(17) 0.60764(19) 0.61278(12) 0.0254(5) Uani 1 1 d . . . . .
H00P H 0.699319 0.637895 0.619877 0.030 Uiso 1 1 calc R . . . .
C00Q C 0.55412(15) 0.47804(18) 0.64151(11) 0.0191(5) Uani 1 1 d . . . . .
C00R C 1.11387(16) 0.3387(2) 0.57643(13) 0.0282(6) Uani 1 1 d . . . . .
H00E H 1.096186 0.314663 0.531868 0.042 Uiso 1 1 calc GR . . . .
H00G H 1.171717 0.314484 0.598341 0.042 Uiso 1 1 calc GR . . . .
H00J H 1.112331 0.415419 0.577388 0.042 Uiso 1 1 calc GR . . . .
C00S C 0.69596(16) -0.0071(2) 0.46847(12) 0.0266(5) Uani 1 1 d . . . . .
H00L H 0.650702 0.046605 0.456708 0.032 Uiso 1 1 calc R . . . .
H00M H 0.746743 0.022635 0.460352 0.032 Uiso 1 1 calc R . . . .
C00T C 0.49862(18) 0.6023(2) 0.55121(12) 0.0308(6) Uani 1 1 d . . . . .
H00T H 0.452222 0.628482 0.517272 0.037 Uiso 1 1 calc R . . . .
C00U C 0.86700(17) 0.0703(2) 0.80201(12) 0.0272(5) Uani 1 1 d . . . . .
H00U H 0.887566 0.066830 0.847440 0.033 Uiso 1 1 calc R . . . .
C00V C 0.45372(17) 0.3519(2) 0.65990(14) 0.0299(6) Uani 1 1 d . . . . .
H00V H 0.441960 0.293078 0.682177 0.036 Uiso 1 1 calc R . . . .
C00W C 0.82360(18) 0.5186(2) 0.83269(12) 0.0290(6) Uani 1 1 d . . . . .
H00N H 0.777252 0.497663 0.848850 0.044 Uiso 1 1 calc GR . . . .
H00O H 0.861857 0.566295 0.863359 0.044 Uiso 1 1 calc GR . . . .
H00Q H 0.855125 0.456383 0.827139 0.044 Uiso 1 1 calc GR . . . .
C00X C 0.79708(19) -0.1519(2) 0.57545(15) 0.0337(6) Uani 1 1 d . . . . .
H00R H 0.813271 -0.166397 0.621955 0.040 Uiso 1 1 calc R . . . .
H00S H 0.767476 -0.214496 0.552536 0.040 Uiso 1 1 calc R . . . .
C00Y C 0.72239(19) 0.7081(2) 0.76455(14) 0.0319(6) Uani 1 1 d . . . . .
H00W H 0.702907 0.746357 0.723918 0.048 Uiso 1 1 calc GR . . . .
H00X H 0.761161 0.752438 0.797186 0.048 Uiso 1 1 calc GR . . . .
H00Y H 0.673475 0.689349 0.778275 0.048 Uiso 1 1 calc GR . . . .
C00Z C 0.92302(16) 0.4742(2) 0.56937(13) 0.0262(5) Uani 1 1 d . . . . .
H00Z H 0.949673 0.501242 0.613298 0.031 Uiso 1 1 calc R . . . .
H H 0.952505 0.506818 0.541364 0.031 Uiso 1 1 calc R . . . .
C010 C 0.86981(17) 0.6208(2) 0.72446(14) 0.0318(6) Uani 1 1 d . . . . .
H01A H 0.897337 0.556473 0.716835 0.048 Uiso 1 1 calc GR . . . .
H01B H 0.910832 0.663352 0.756775 0.048 Uiso 1 1 calc GR . . . .
H01C H 0.849005 0.660597 0.684461 0.048 Uiso 1 1 calc GR . . . .
C011 C 0.5377(2) 0.1238(2) 0.75007(15) 0.0373(7) Uani 1 1 d . . . . .
H01D H 0.479267 0.131528 0.721724 0.056 Uiso 1 1 calc GR . . . .
H01E H 0.538581 0.076702 0.785486 0.056 Uiso 1 1 calc GR . . . .
H01F H 0.572951 0.094420 0.725869 0.056 Uiso 1 1 calc GR . . . .
C012 C 0.81348(19) -0.0047(2) 0.76861(13) 0.0316(6) Uani 1 1 d . . . . .
H012 H 0.796310 -0.060039 0.790681 0.038 Uiso 1 1 calc R . . . .
C013 C 0.5765(2) 0.6442(2) 0.56170(13) 0.0309(6) Uani 1 1 d . . . . .
H013 H 0.584955 0.698268 0.534619 0.037 Uiso 1 1 calc R . . . .
C014 C 0.90998(18) 0.2829(2) 0.48454(12) 0.0321(6) Uani 1 1 d . . . . .
H01G H 0.849631 0.300165 0.462893 0.039 Uiso 1 1 calc R . . . .
H01H H 0.944282 0.322356 0.462672 0.039 Uiso 1 1 calc R . . . .
C015 C 0.6663(2) -0.1041(3) 0.42578(15) 0.0392(7) Uani 1 1 d . . . . .
H01I H 0.649430 -0.083154 0.380654 0.059 Uiso 1 1 calc GR . . . .
H01J H 0.617854 -0.136046 0.435198 0.059 Uiso 1 1 calc GR . . . .
H01K H 0.712830 -0.154861 0.434316 0.059 Uiso 1 1 calc GR . . . .
C016 C 0.38686(16) 0.3979(3) 0.61172(15) 0.0366(7) Uani 1 1 d . . . . .
H016 H 0.330685 0.372353 0.603429 0.044 Uiso 1 1 calc R . . . .
C017 C 0.57092(18) 0.0272(2) 0.58103(16) 0.0361(6) Uani 1 1 d . . . . .
H01L H 0.562434 0.074569 0.544480 0.054 Uiso 1 1 calc GR . . . .
H01M H 0.603374 0.063220 0.620435 0.054 Uiso 1 1 calc GR . . . .
H01N H 0.515684 0.005927 0.584303 0.054 Uiso 1 1 calc GR . . . .
C018 C 0.87741(19) -0.1334(3) 0.55702(16) 0.0408(7) Uani 1 1 d . . . . .
H01O H 0.862127 -0.123075 0.510620 0.061 Uiso 1 1 calc GR . . . .
H01P H 0.914879 -0.194339 0.569492 0.061 Uiso 1 1 calc GR . . . .
H01Q H 0.906754 -0.071022 0.579130 0.061 Uiso 1 1 calc GR . . . .
C019 C 0.40218(17) 0.4788(2) 0.57688(14) 0.0342(6) Uani 1 1 d . . . . .
H019 H 0.356884 0.508279 0.543381 0.041 Uiso 1 1 calc R . . . .
C01A C 0.83001(18) 0.5079(2) 0.54643(17) 0.0396(7) Uani 1 1 d . . . . .
H01R H 0.802625 0.480355 0.503287 0.059 Uiso 1 1 calc GR . . . .
H01S H 0.826632 0.584527 0.545573 0.059 Uiso 1 1 calc GR . . . .
H01T H 0.801133 0.480433 0.575731 0.059 Uiso 1 1 calc GR . . . .
C01B C 0.68453(19) 0.2305(2) 0.84497(13) 0.0346(6) Uani 1 1 d . . . . .
H01U H 0.721573 0.191458 0.826000 0.052 Uiso 1 1 calc GR . . . .
H01V H 0.675768 0.189725 0.880156 0.052 Uiso 1 1 calc GR . . . .
H01W H 0.711045 0.297624 0.861448 0.052 Uiso 1 1 calc GR . . . .
C01C C 0.5098(2) 0.3216(3) 0.82220(15) 0.0382(7) Uani 1 1 d . . . . .
H01X H 0.537721 0.385234 0.843581 0.057 Uiso 1 1 calc GR . . . .
H01Y H 0.498728 0.274517 0.853898 0.057 Uiso 1 1 calc GR . . . .
HA H 0.456076 0.340135 0.789876 0.057 Uiso 1 1 calc GR . . . .
C01D C 0.9228(2) 0.1660(3) 0.47649(16) 0.0446(8) Uani 1 1 d . . . . .
H01Z H 0.909403 0.149559 0.430858 0.067 Uiso 1 1 calc GR . . . .
HB H 0.885348 0.126034 0.494579 0.067 Uiso 1 1 calc GR . . . .
HC H 0.981996 0.147424 0.498870 0.067 Uiso 1 1 calc GR . . . .


_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
Bi01 S003 2.5457(6) . ?
Bi01 N009 2.1500(19) . ?
Bi01 N00B 2.1409(19) . ?
Sb02 S003 2.3837(6) . ?
Sb02 N008 2.0446(19) . ?
Sb02 N00A 2.0401(19) . ?
Si04 N00A 1.756(2) . ?
Si04 C00L 1.875(2) . ?
Si04 C00Z 1.883(3) . ?
Si04 C014 1.874(3) . ?
Si05 N00B 1.729(2) . ?
Si05 C00W 1.876(3) . ?
Si05 C00Y 1.864(3) . ?
Si05 C010 1.868(3) . ?
Si06 N008 1.767(2) . ?
Si06 C00O 1.880(3) . ?
Si06 C00S 1.882(3) . ?
Si06 C00X 1.873(3) . ?
Si07 N009 1.745(2) . ?
Si07 C011 1.867(3) . ?
Si07 C01B 1.867(3) . ?
Si07 C01C 1.866(3) . ?
N008 C00C 1.412(3) . ?
N009 C00J 1.410(3) . ?
N00A C00D 1.410(3) . ?
N00B C00G 1.411(3) . ?
C00C C00E 1.450(3) . ?
C00C C00K 1.387(3) . ?
C00D C00E 1.452(3) . ?
C00D C00I 1.383(3) . ?
C00E C00N 1.444(3) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.360(4) . ?
C00F C00N 1.409(4) . ?
C00G C00P 1.386(3) . ?
C00G C00Q 1.441(3) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.401(3) . ?
C00I H00I 0.9500 . ?
C00J C00Q 1.452(3) . ?
C00J C00V 1.391(3) . ?
C00K H00K 0.9500 . ?
C00K C012 1.406(4) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00L C00R 1.531(3) . ?
C00M C00Q 1.438(3) . ?
C00M C00T 1.420(4) . ?
C00M C019 1.411(4) . ?
C00N C00U 1.416(4) . ?
C00O H00C 0.9900 . ?
C00O H00D 0.9900 . ?
C00O C017 1.529(4) . ?
C00P H00P 0.9500 . ?
C00P C013 1.403(4) . ?
C00R H00E 0.9800 . ?
C00R H00G 0.9800 . ?
C00R H00J 0.9800 . ?
C00S H00L 0.9900 . ?
C00S H00M 0.9900 . ?
C00S C015 1.539(4) . ?
C00T H00T 0.9500 . ?
C00T C013 1.351(4) . ?
C00U H00U 0.9500 . ?
C00U C012 1.355(4) . ?
C00V H00V 0.9500 . ?
C00V C016 1.401(4) . ?
C00W H00N 0.9800 . ?
C00W H00O 0.9800 . ?
C00W H00Q 0.9800 . ?
C00X H00R 0.9900 . ?
C00X H00S 0.9900 . ?
C00X C018 1.528(4) . ?
C00Y H00W 0.9800 . ?
C00Y H00X 0.9800 . ?
C00Y H00Y 0.9800 . ?
C00Z H00Z 0.9900 . ?
C00Z H 0.9900 . ?
C00Z C01A 1.528(4) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H01G 0.9900 . ?
C014 H01H 0.9900 . ?
C014 C01D 1.526(5) . ?
C015 H01I 0.9800 . ?
C015 H01J 0.9800 . ?
C015 H01K 0.9800 . ?
C016 H016 0.9500 . ?
C016 C019 1.357(5) . ?
C017 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C018 H01O 0.9800 . ?
C018 H01P 0.9800 . ?
C018 H01Q 0.9800 . ?
C019 H019 0.9500 . ?
C01A H01R 0.9800 . ?
C01A H01S 0.9800 . ?
C01A H01T 0.9800 . ?
C01B H01U 0.9800 . ?
C01B H01V 0.9800 . ?
C01B H01W 0.9800 . ?
C01C H01X 0.9800 . ?
C01C H01Y 0.9800 . ?
C01C HA 0.9800 . ?
C01D H01Z 0.9800 . ?
C01D HB 0.9800 . ?
C01D HC 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
N009 Bi01 S003 91.15(6) . . ?
N00B Bi01 S003 91.52(6) . . ?
N00B Bi01 N009 83.87(7) . . ?
N008 Sb02 S003 101.50(6) . . ?
N00A Sb02 S003 102.49(6) . . ?
N00A Sb02 N008 89.36(8) . . ?
Sb02 S003 Bi01 116.06(2) . . ?
N00A Si04 C00L 109.78(10) . . ?
N00A Si04 C00Z 113.52(11) . . ?
N00A Si04 C014 106.48(11) . . ?
C00L Si04 C00Z 110.61(12) . . ?
C014 Si04 C00L 108.19(13) . . ?
C014 Si04 C00Z 108.02(13) . . ?
N00B Si05 C00W 106.00(11) . . ?
N00B Si05 C00Y 109.44(12) . . ?
N00B Si05 C010 114.30(11) . . ?
C00Y Si05 C00W 109.65(13) . . ?
C00Y Si05 C010 110.01(13) . . ?
C010 Si05 C00W 107.28(13) . . ?
N008 Si06 C00O 113.24(11) . . ?
N008 Si06 C00S 107.08(11) . . ?
N008 Si06 C00X 109.22(12) . . ?
C00O Si06 C00S 107.10(12) . . ?
C00X Si06 C00O 111.43(13) . . ?
C00X Si06 C00S 108.57(13) . . ?
N009 Si07 C011 113.49(12) . . ?
N009 Si07 C01B 106.83(11) . . ?
N009 Si07 C01C 109.77(13) . . ?
C011 Si07 C01B 106.65(15) . . ?
C01C Si07 C011 111.94(14) . . ?
C01C Si07 C01B 107.83(15) . . ?
Si06 N008 Sb02 117.06(10) . . ?
C00C N008 Sb02 117.82(15) . . ?
C00C N008 Si06 123.22(16) . . ?
Si07 N009 Bi01 116.87(10) . . ?
C00J N009 Bi01 116.60(15) . . ?
C00J N009 Si07 125.20(16) . . ?
Si04 N00A Sb02 119.17(10) . . ?
C00D N00A Sb02 116.68(14) . . ?
C00D N00A Si04 123.23(15) . . ?
Si05 N00B Bi01 120.38(10) . . ?
C00G N00B Bi01 114.04(14) . . ?
C00G N00B Si05 125.52(16) . . ?
N008 C00C C00E 123.3(2) . . ?
C00K C00C N008 118.3(2) . . ?
C00K C00C C00E 118.3(2) . . ?
N00A C00D C00E 122.3(2) . . ?
C00I C00D N00A 118.5(2) . . ?
C00I C00D C00E 119.2(2) . . ?
C00C C00E C00D 125.9(2) . . ?
C00N C00E C00C 117.7(2) . . ?
C00N C00E C00D 116.4(2) . . ?
C00H C00F H00F 119.5 . . ?
C00H C00F C00N 120.9(2) . . ?
C00N C00F H00F 119.5 . . ?
N00B C00G C00Q 122.2(2) . . ?
C00P C00G N00B 117.7(2) . . ?
C00P C00G C00Q 120.1(2) . . ?
C00F C00H H00H 120.3 . . ?
C00F C00H C00I 119.4(2) . . ?
C00I C00H H00H 120.3 . . ?
C00D C00I C00H 122.8(2) . . ?
C00D C00I H00I 118.6 . . ?
C00H C00I H00I 118.6 . . ?
N009 C00J C00Q 123.3(2) . . ?
C00V C00J N009 118.4(2) . . ?
C00V C00J C00Q 118.2(2) . . ?
C00C C00K H00K 118.6 . . ?
C00C C00K C012 122.8(2) . . ?
C012 C00K H00K 118.6 . . ?
Si04 C00L H00A 108.8 . . ?
Si04 C00L H00B 108.8 . . ?
H00A C00L H00B 107.7 . . ?
C00R C00L Si04 113.65(18) . . ?
C00R C00L H00A 108.8 . . ?
C00R C00L H00B 108.8 . . ?
C00T C00M C00Q 120.6(2) . . ?
C019 C00M C00Q 120.8(2) . . ?
C019 C00M C00T 118.6(2) . . ?
C00F C00N C00E 121.1(2) . . ?
C00F C00N C00U 118.4(2) . . ?
C00U C00N C00E 120.5(2) . . ?
Si06 C00O H00C 108.9 . . ?
Si06 C00O H00D 108.9 . . ?
H00C C00O H00D 107.7 . . ?
C017 C00O Si06 113.44(18) . . ?
C017 C00O H00C 108.9 . . ?
C017 C00O H00D 108.9 . . ?
C00G C00P H00P 119.0 . . ?
C00G C00P C013 121.9(3) . . ?
C013 C00P H00P 119.0 . . ?
C00G C00Q C00J 126.0(2) . . ?
C00M C00Q C00G 116.5(2) . . ?
C00M C00Q C00J 117.6(2) . . ?
C00L C00R H00E 109.5 . . ?
C00L C00R H00G 109.5 . . ?
C00L C00R H00J 109.5 . . ?
H00E C00R H00G 109.5 . . ?
H00E C00R H00J 109.5 . . ?
H00G C00R H00J 109.5 . . ?
Si06 C00S H00L 109.1 . . ?
Si06 C00S H00M 109.1 . . ?
H00L C00S H00M 107.8 . . ?
C015 C00S Si06 112.6(2) . . ?
C015 C00S H00L 109.1 . . ?
C015 C00S H00M 109.1 . . ?
C00M C00T H00T 119.4 . . ?
C013 C00T C00M 121.1(2) . . ?
C013 C00T H00T 119.4 . . ?
C00N C00U H00U 119.7 . . ?
C012 C00U C00N 120.6(2) . . ?
C012 C00U H00U 119.7 . . ?
C00J C00V H00V 118.7 . . ?
C00J C00V C016 122.7(3) . . ?
C016 C00V H00V 118.7 . . ?
Si05 C00W H00N 109.5 . . ?
Si05 C00W H00O 109.5 . . ?
Si05 C00W H00Q 109.5 . . ?
H00N C00W H00O 109.5 . . ?
H00N C00W H00Q 109.5 . . ?
H00O C00W H00Q 109.5 . . ?
Si06 C00X H00R 109.0 . . ?
Si06 C00X H00S 109.0 . . ?
H00R C00X H00S 107.8 . . ?
C018 C00X Si06 113.1(2) . . ?
C018 C00X H00R 109.0 . . ?
C018 C00X H00S 109.0 . . ?
Si05 C00Y H00W 109.5 . . ?
Si05 C00Y H00X 109.5 . . ?
Si05 C00Y H00Y 109.5 . . ?
H00W C00Y H00X 109.5 . . ?
H00W C00Y H00Y 109.5 . . ?
H00X C00Y H00Y 109.5 . . ?
Si04 C00Z H00Z 108.7 . . ?
Si04 C00Z H 108.7 . . ?
H00Z C00Z H 107.6 . . ?
C01A C00Z Si04 114.13(19) . . ?
C01A C00Z H00Z 108.7 . . ?
C01A C00Z H 108.7 . . ?
Si05 C010 H01A 109.5 . . ?
Si05 C010 H01B 109.5 . . ?
Si05 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
Si07 C011 H01D 109.5 . . ?
Si07 C011 H01E 109.5 . . ?
Si07 C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00K C012 H012 120.0 . . ?
C00U C012 C00K 120.1(2) . . ?
C00U C012 H012 120.0 . . ?
C00P C013 H013 120.2 . . ?
C00T C013 C00P 119.7(2) . . ?
C00T C013 H013 120.2 . . ?
Si04 C014 H01G 108.6 . . ?
Si04 C014 H01H 108.6 . . ?
H01G C014 H01H 107.6 . . ?
C01D C014 Si04 114.6(2) . . ?
C01D C014 H01G 108.6 . . ?
C01D C014 H01H 108.6 . . ?
C00S C015 H01I 109.5 . . ?
C00S C015 H01J 109.5 . . ?
C00S C015 H01K 109.5 . . ?
H01I C015 H01J 109.5 . . ?
H01I C015 H01K 109.5 . . ?
H01J C015 H01K 109.5 . . ?
C00V C016 H016 119.9 . . ?
C019 C016 C00V 120.1(3) . . ?
C019 C016 H016 119.9 . . ?
C00O C017 H01L 109.5 . . ?
C00O C017 H01M 109.5 . . ?
C00O C017 H01N 109.5 . . ?
H01L C017 H01M 109.5 . . ?
H01L C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C00X C018 H01O 109.5 . . ?
C00X C018 H01P 109.5 . . ?
C00X C018 H01Q 109.5 . . ?
H01O C018 H01P 109.5 . . ?
H01O C018 H01Q 109.5 . . ?
H01P C018 H01Q 109.5 . . ?
C00M C019 H019 119.8 . . ?
C016 C019 C00M 120.5(2) . . ?
C016 C019 H019 119.8 . . ?
C00Z C01A H01R 109.5 . . ?
C00Z C01A H01S 109.5 . . ?
C00Z C01A H01T 109.5 . . ?
H01R C01A H01S 109.5 . . ?
H01R C01A H01T 109.5 . . ?
H01S C01A H01T 109.5 . . ?
Si07 C01B H01U 109.5 . . ?
Si07 C01B H01V 109.5 . . ?
Si07 C01B H01W 109.5 . . ?
H01U C01B H01V 109.5 . . ?
H01U C01B H01W 109.5 . . ?
H01V C01B H01W 109.5 . . ?
Si07 C01C H01X 109.5 . . ?
Si07 C01C H01Y 109.5 . . ?
Si07 C01C HA 109.5 . . ?
H01X C01C H01Y 109.5 . . ?
H01X C01C HA 109.5 . . ?
H01Y C01C HA 109.5 . . ?
C014 C01D H01Z 109.5 . . ?
C014 C01D HB 109.5 . . ?
C014 C01D HC 109.5 . . ?
H01Z C01D HB 109.5 . . ?
H01Z C01D HC 109.5 . . ?
HB C01D HC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_final
_database_code_depnum_ccdc_archive 'CCDC 1975979'
loop_
_audit_author_name
_audit_author_address
'Katherine Marczenko'
;Dalhousie University
Canada
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_final               
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From Sb1             3.29 eA-3
RESPONSE: Residual electron density from heavy element
;
# Added during the CSD deposition process: Tuesday 07 January 2020 02:43 PM
# end Validation Reply Form

_audit_creation_date             2020-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H60 Bi N4 Sb Si4'
_chemical_formula_sum            'C38 H60 Bi N4 Sb Si4'
_chemical_formula_weight         1015.99
_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 0.0181 0.0091 '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'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.7764(8)
_cell_length_b                   9.9748(4)
_cell_length_c                   42.2992(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.049(2)
_cell_angle_gamma                90
_cell_volume                     8631.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.09
_cell_measurement_theta_min      4.25
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.355
_exptl_absorpt_coefficient_mu    14.164
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1386 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.6619.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.0921
_exptl_crystal_size_mid          0.0576
_exptl_crystal_size_min          0.0206
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            60586
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.206
_diffrn_reflns_theta_min         2.121
_diffrn_ambient_temperature      115
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7328
_reflns_number_total             8363
_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_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         3.114
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+96.2841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0809
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C29(H29A,H29B), C37(H37A,H37B), C33(H33A,H33B), C35(H35A,
 H35B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C18(H18), C20(H20), C10(H10), C8(H8), C1(H1), C14(H14), C19(H19),
 C15(H15), C5(H5), C16(H16), C6(H6)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,
 H28C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C), C26(H26A,
 H26B,H26C), C38(H38A,H38B,H38C), C23(H23A,H23B,H23C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C)
;
_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
Bi1 Bi 0.71619(2) 0.34176(2) 0.65503(2) 0.02289(6) Uani 1 1 d . . . . .
Sb1 Sb 0.74894(2) 0.53424(3) 0.60642(2) 0.01713(7) Uani 1 1 d . . . . .
Si4 Si 0.89086(6) 0.47086(14) 0.58320(3) 0.0201(3) Uani 1 1 d . . . . .
Si3 Si 0.63875(6) 0.53201(14) 0.53830(3) 0.0203(3) Uani 1 1 d . . . . .
Si1 Si 0.57800(6) 0.43106(16) 0.68184(3) 0.0275(3) Uani 1 1 d . . . . .
Si2 Si 0.82919(7) 0.32354(15) 0.72180(3) 0.0275(3) Uani 1 1 d . . . . .
N3 N 0.68416(18) 0.4438(4) 0.57034(9) 0.0199(8) Uani 1 1 d . . . . .
N4 N 0.81983(17) 0.4084(4) 0.59481(9) 0.0210(8) Uani 1 1 d . . . . .
N1 N 0.64931(19) 0.4854(4) 0.66968(10) 0.0252(9) Uani 1 1 d . . . . .
N2 N 0.7855(2) 0.4317(4) 0.69326(9) 0.0248(9) Uani 1 1 d . . . . .
C11 C 0.6801(2) 0.3037(5) 0.57388(10) 0.0190(9) Uani 1 1 d . . . . .
C17 C 0.8031(2) 0.2709(5) 0.59444(10) 0.0201(9) Uani 1 1 d . . . . .
C27 C 0.9670(2) 0.4385(6) 0.61342(11) 0.0274(11) Uani 1 1 d . . . . .
H27A H 0.978509 0.342285 0.612887 0.033 Uiso 1 1 calc R . . . .
H27B H 1.003577 0.490899 0.607482 0.033 Uiso 1 1 calc R . . . .
C7 C 0.6702(2) 0.6199(5) 0.66899(10) 0.0225(10) Uani 1 1 d . . . . .
C12 C 0.7372(2) 0.2210(5) 0.58532(10) 0.0191(9) Uani 1 1 d . . . . .
C29 C 0.8812(2) 0.6578(6) 0.58078(12) 0.0274(11) Uani 1 1 d . . . . .
H29A H 0.843490 0.679170 0.563789 0.033 Uiso 1 1 calc R . . . .
H29B H 0.870804 0.690508 0.601395 0.033 Uiso 1 1 calc R . . . .
C9 C 0.6406(3) 0.8518(6) 0.65565(12) 0.0329(12) Uani 1 1 d . . . . .
H9 H 0.607436 0.914909 0.647715 0.039 Uiso 1 1 calc R . . . .
C18 C 0.8528(2) 0.1783(5) 0.60430(12) 0.0270(11) Uani 1 1 d . . . . .
H18 H 0.896292 0.210065 0.610455 0.032 Uiso 1 1 calc R . . . .
C20 C 0.7792(2) -0.0083(5) 0.59786(12) 0.0273(11) Uani 1 1 d . . . . .
H20 H 0.771386 -0.101802 0.599184 0.033 Uiso 1 1 calc R . . . .
C37 C 0.6398(2) 0.4402(6) 0.49986(11) 0.0274(11) Uani 1 1 d . . . . .
H37A H 0.620996 0.349780 0.501472 0.033 Uiso 1 1 calc R . . . .
H37B H 0.611470 0.488302 0.482233 0.033 Uiso 1 1 calc R . . . .
C4 C 0.7533(2) 0.7995(5) 0.67660(11) 0.0253(10) Uani 1 1 d . . . . .
C13 C 0.7262(2) 0.0807(5) 0.58791(11) 0.0238(10) Uani 1 1 d . . . . .
C3 C 0.7388(2) 0.6600(5) 0.67903(10) 0.0222(10) Uani 1 1 d . . . . .
C33 C 0.6803(3) 0.6981(6) 0.53749(12) 0.0300(11) Uani 1 1 d . . . . .
H33A H 0.682640 0.741661 0.558688 0.036 Uiso 1 1 calc R . . . .
H33B H 0.725633 0.683010 0.534010 0.036 Uiso 1 1 calc R . . . .
C10 C 0.7038(3) 0.8940(6) 0.66485(12) 0.0327(12) Uani 1 1 d . . . . .
H10 H 0.714423 0.986118 0.663390 0.039 Uiso 1 1 calc R . . . .
C8 C 0.6247(2) 0.7169(6) 0.65784(12) 0.0274(11) Uani 1 1 d . . . . .
H8 H 0.580416 0.690612 0.651358 0.033 Uiso 1 1 calc R . . . .
C1 C 0.8549(3) 0.6252(6) 0.69949(12) 0.0320(12) Uani 1 1 d . . . . .
H1 H 0.890577 0.566765 0.706710 0.038 Uiso 1 1 calc R . . . .
C32 C 0.9572(3) 0.4089(6) 0.52922(12) 0.0319(12) Uani 1 1 d . . . . .
H32A H 0.952988 0.359362 0.508961 0.048 Uiso 1 1 calc GR . . . .
H32B H 0.995032 0.375139 0.544251 0.048 Uiso 1 1 calc GR . . . .
H32C H 0.963355 0.504448 0.525201 0.048 Uiso 1 1 calc GR . . . .
C35 C 0.5514(2) 0.5612(6) 0.54284(12) 0.0298(12) Uani 1 1 d . . . . .
H35A H 0.531790 0.627977 0.526669 0.036 Uiso 1 1 calc R . . . .
H35B H 0.526814 0.476388 0.538259 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6628(2) 0.0258(6) 0.58019(12) 0.0295(11) Uani 1 1 d . . . . .
H14 H 0.656566 -0.067755 0.582655 0.035 Uiso 1 1 calc R . . . .
C2 C 0.7929(2) 0.5701(5) 0.69071(10) 0.0237(10) Uani 1 1 d . . . . .
C19 C 0.8412(3) 0.0406(6) 0.60549(13) 0.0330(12) Uani 1 1 d . . . . .
H19 H 0.876670 -0.019307 0.611665 0.040 Uiso 1 1 calc R . . . .
C15 C 0.6107(2) 0.1051(6) 0.56930(13) 0.0323(12) Uani 1 1 d . . . . .
H15 H 0.568346 0.067111 0.563596 0.039 Uiso 1 1 calc R . . . .
C5 C 0.8176(3) 0.8481(6) 0.68661(13) 0.0350(12) Uani 1 1 d . . . . .
H5 H 0.826356 0.941214 0.685265 0.042 Uiso 1 1 calc R . . . .
C24 C 0.7697(3) 0.1983(7) 0.73261(14) 0.0428(15) Uani 1 1 d . . . . .
H24A H 0.734394 0.245212 0.740697 0.064 Uiso 1 1 calc GR . . . .
H24B H 0.792129 0.138050 0.749261 0.064 Uiso 1 1 calc GR . . . .
H24C H 0.751297 0.146065 0.713547 0.064 Uiso 1 1 calc GR . . . .
C16 C 0.6197(2) 0.2430(5) 0.56650(12) 0.0265(11) Uani 1 1 d . . . . .
H16 H 0.582551 0.297379 0.559183 0.032 Uiso 1 1 calc R . . . .
C31 C 0.8955(3) 0.3900(6) 0.54362(11) 0.0300(12) Uani 1 1 d . . . . .
H31A H 0.888888 0.292495 0.545976 0.036 Uiso 1 1 calc R . . . .
H31B H 0.858151 0.423464 0.527785 0.036 Uiso 1 1 calc R . . . .
C25 C 0.8663(3) 0.4134(7) 0.75917(13) 0.0472(16) Uani 1 1 d . . . . .
H25A H 0.907664 0.454404 0.756174 0.071 Uiso 1 1 calc GR . . . .
H25B H 0.874440 0.349686 0.777062 0.071 Uiso 1 1 calc GR . . . .
H25C H 0.836280 0.483365 0.763942 0.071 Uiso 1 1 calc GR . . . .
C28 C 0.9585(3) 0.4764(8) 0.64752(13) 0.0436(15) Uani 1 1 d . . . . .
H28A H 0.947198 0.571632 0.648165 0.065 Uiso 1 1 calc GR . . . .
H28B H 0.999345 0.459466 0.662417 0.065 Uiso 1 1 calc GR . . . .
H28C H 0.923370 0.422318 0.653790 0.065 Uiso 1 1 calc GR . . . .
C34 C 0.6462(3) 0.7930(7) 0.51154(14) 0.0422(15) Uani 1 1 d . . . . .
H34A H 0.645279 0.752502 0.490367 0.063 Uiso 1 1 calc GR . . . .
H34B H 0.669985 0.878184 0.512738 0.063 Uiso 1 1 calc GR . . . .
H34C H 0.601309 0.809311 0.514877 0.063 Uiso 1 1 calc GR . . . .
C30 C 0.9414(3) 0.7348(6) 0.57365(14) 0.0335(12) Uani 1 1 d . . . . .
H30A H 0.952297 0.703583 0.553262 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.978569 0.718887 0.590967 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.931603 0.830945 0.572205 0.050 Uiso 1 1 calc GR . . . .
C36 C 0.5435(3) 0.6107(8) 0.57615(14) 0.0467(16) Uani 1 1 d . . . . .
H36A H 0.497014 0.622793 0.576875 0.070 Uiso 1 1 calc GR . . . .
H36B H 0.566344 0.696502 0.580597 0.070 Uiso 1 1 calc GR . . . .
H36C H 0.562235 0.544698 0.592325 0.070 Uiso 1 1 calc GR . . . .
C6 C 0.8671(3) 0.7619(6) 0.69816(14) 0.0372(13) Uani 1 1 d . . . . .
H6 H 0.909926 0.795356 0.705320 0.045 Uiso 1 1 calc R . . . .
C26 C 0.8935(3) 0.2308(7) 0.70455(14) 0.0426(15) Uani 1 1 d . . . . .
H26A H 0.874182 0.193008 0.683655 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.911166 0.158243 0.719139 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.928769 0.292662 0.701829 0.064 Uiso 1 1 calc GR . . . .
C38 C 0.7075(3) 0.4254(8) 0.49128(16) 0.0524(19) Uani 1 1 d . . . . .
H38A H 0.704449 0.374648 0.471236 0.079 Uiso 1 1 calc GR . . . .
H38B H 0.736020 0.377570 0.508551 0.079 Uiso 1 1 calc GR . . . .
H38C H 0.725760 0.514372 0.488539 0.079 Uiso 1 1 calc GR . . . .
C23 C 0.5715(4) 0.5076(9) 0.72103(15) 0.058(2) Uani 1 1 d . . . . .
H23A H 0.608025 0.477392 0.737316 0.087 Uiso 1 1 calc GR . . . .
H23B H 0.530120 0.480570 0.727299 0.087 Uiso 1 1 calc GR . . . .
H23C H 0.572758 0.605519 0.719208 0.087 Uiso 1 1 calc GR . . . .
C21 C 0.5006(3) 0.4661(9) 0.65344(16) 0.058(2) Uani 1 1 d . . . . .
H21A H 0.489527 0.561220 0.654608 0.087 Uiso 1 1 calc GR . . . .
H21B H 0.465316 0.411339 0.659246 0.087 Uiso 1 1 calc GR . . . .
H21C H 0.506436 0.444105 0.631526 0.087 Uiso 1 1 calc GR . . . .
C22 C 0.5817(4) 0.2458(8) 0.6860(2) 0.069(2) Uani 1 1 d . . . . .
H22A H 0.584676 0.205218 0.665211 0.103 Uiso 1 1 calc GR . . . .
H22B H 0.542228 0.213494 0.693293 0.103 Uiso 1 1 calc GR . . . .
H22C H 0.620289 0.220785 0.701749 0.103 Uiso 1 1 calc GR . . . .


_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
Bi1 Sb1 2.9776(4) . ?
Bi1 N1 2.161(4) . ?
Bi1 N2 2.164(4) . ?
Sb1 N3 2.059(4) . ?
Sb1 N4 2.059(4) . ?
Si4 N4 1.749(4) . ?
Si4 C27 1.880(5) . ?
Si4 C29 1.876(6) . ?
Si4 C31 1.876(5) . ?
Si3 N3 1.748(4) . ?
Si3 C37 1.870(5) . ?
Si3 C33 1.871(6) . ?
Si3 C35 1.880(5) . ?
Si1 N1 1.737(4) . ?
Si1 C23 1.852(6) . ?
Si1 C21 1.864(6) . ?
Si1 C22 1.857(8) . ?
Si2 N2 1.750(4) . ?
Si2 C24 1.870(6) . ?
Si2 C25 1.863(6) . ?
Si2 C26 1.875(6) . ?
N3 C11 1.409(6) . ?
N4 C17 1.414(6) . ?
N1 C7 1.412(7) . ?
N2 C2 1.395(7) . ?
C11 C12 1.456(6) . ?
C11 C16 1.380(7) . ?
C17 C12 1.445(6) . ?
C17 C18 1.394(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.531(7) . ?
C7 C3 1.470(7) . ?
C7 C8 1.378(7) . ?
C12 C13 1.425(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.541(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(8) . ?
C9 C8 1.393(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(8) . ?
C20 H20 0.9500 . ?
C20 C13 1.419(7) . ?
C20 C19 1.362(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.520(8) . ?
C4 C3 1.431(7) . ?
C4 C10 1.420(7) . ?
C4 C5 1.415(7) . ?
C13 C14 1.411(7) . ?
C3 C2 1.454(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.527(7) . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.391(7) . ?
C1 C6 1.390(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.525(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.528(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.354(8) . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.396(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C16 H16 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C6 H6 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
N1 Bi1 Sb1 90.37(12) . . ?
N1 Bi1 N2 83.58(15) . . ?
N2 Bi1 Sb1 92.64(11) . . ?
N3 Sb1 Bi1 91.75(11) . . ?
N3 Sb1 N4 87.61(15) . . ?
N4 Sb1 Bi1 91.76(12) . . ?
N4 Si4 C27 113.5(2) . . ?
N4 Si4 C29 106.4(2) . . ?
N4 Si4 C31 105.9(2) . . ?
C29 Si4 C27 106.1(2) . . ?
C31 Si4 C27 111.4(2) . . ?
C31 Si4 C29 113.6(2) . . ?
N3 Si3 C37 109.9(2) . . ?
N3 Si3 C33 105.8(2) . . ?
N3 Si3 C35 113.5(2) . . ?
C37 Si3 C33 110.0(2) . . ?
C37 Si3 C35 108.8(2) . . ?
C33 Si3 C35 108.7(3) . . ?
N1 Si1 C23 109.6(3) . . ?
N1 Si1 C21 115.8(3) . . ?
N1 Si1 C22 108.4(3) . . ?
C23 Si1 C21 108.1(4) . . ?
C23 Si1 C22 109.5(4) . . ?
C22 Si1 C21 105.4(4) . . ?
N2 Si2 C24 107.2(2) . . ?
N2 Si2 C25 112.1(3) . . ?
N2 Si2 C26 110.8(2) . . ?
C24 Si2 C26 108.2(3) . . ?
C25 Si2 C24 107.9(3) . . ?
C25 Si2 C26 110.5(3) . . ?
Si3 N3 Sb1 123.3(2) . . ?
C11 N3 Sb1 113.5(3) . . ?
C11 N3 Si3 123.2(3) . . ?
Si4 N4 Sb1 121.6(2) . . ?
C17 N4 Sb1 114.2(3) . . ?
C17 N4 Si4 124.1(3) . . ?
Si1 N1 Bi1 120.2(2) . . ?
C7 N1 Bi1 114.1(3) . . ?
C7 N1 Si1 125.7(3) . . ?
Si2 N2 Bi1 117.2(2) . . ?
C2 N2 Bi1 114.8(3) . . ?
C2 N2 Si2 127.8(3) . . ?
N3 C11 C12 122.5(4) . . ?
C16 C11 N3 118.7(4) . . ?
C16 C11 C12 118.8(4) . . ?
N4 C17 C12 123.8(4) . . ?
C18 C17 N4 118.1(4) . . ?
C18 C17 C12 118.0(5) . . ?
Si4 C27 H27A 109.2 . . ?
Si4 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 Si4 112.1(4) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
N1 C7 C3 122.7(4) . . ?
C8 C7 N1 118.6(4) . . ?
C8 C7 C3 118.7(5) . . ?
C17 C12 C11 124.9(4) . . ?
C13 C12 C11 116.7(4) . . ?
C13 C12 C17 118.4(4) . . ?
Si4 C29 H29A 108.5 . . ?
Si4 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 Si4 115.1(4) . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.3(5) . . ?
C8 C9 H9 119.8 . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.6(5) . . ?
C19 C18 H18 118.7 . . ?
C13 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C13 119.9(5) . . ?
Si3 C37 H37A 108.7 . . ?
Si3 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 Si3 114.0(4) . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C10 C4 C3 121.5(5) . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 C10 117.8(5) . . ?
C20 C13 C12 120.7(5) . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 C20 118.0(5) . . ?
C4 C3 C7 116.7(4) . . ?
C4 C3 C2 117.7(4) . . ?
C2 C3 C7 125.6(5) . . ?
Si3 C33 H33A 108.8 . . ?
Si3 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 Si3 113.8(4) . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C9 C10 C4 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C4 C10 H10 120.1 . . ?
C7 C8 C9 123.0(5) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C2 C1 H1 118.6 . . ?
C6 C1 H1 118.6 . . ?
C6 C1 C2 122.9(5) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
Si3 C35 H35A 108.8 . . ?
Si3 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 Si3 113.9(4) . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
N2 C2 C3 123.3(4) . . ?
C1 C2 N2 118.6(5) . . ?
C1 C2 C3 118.2(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 H5 119.9 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C16 C15 122.9(5) . . ?
C11 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
Si4 C31 H31A 107.6 . . ?
Si4 C31 H31B 107.6 . . ?
C32 C31 Si4 118.8(4) . . ?
C32 C31 H31A 107.6 . . ?
C32 C31 H31B 107.6 . . ?
H31A C31 H31B 107.1 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.2(5) . . ?
C5 C6 H6 119.9 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_final2
_database_code_depnum_ccdc_archive 'CCDC 1975980'
loop_
_audit_author_name
_audit_author_address
'Katherine Marczenko'
;Dalhousie University
Canada
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_final2              
;
PROBLEM: Check Calcd Resid. Dens.  0.79A   From Bi1            -2.59 eA-3
RESPONSE: Residual electron density from heavy element
;
# Added during the CSD deposition process: Tuesday 07 January 2020 02:43 PM
# end Validation Reply Form

_audit_creation_date             2020-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H72 Bi N4 Sb Si4, C3 H3'
_chemical_formula_sum            'C47 H75 Bi N4 Sb Si4'
_chemical_formula_weight         1139.20
_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 0.0181 0.0091 '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'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   11.7148(10)
_cell_length_b                   24.8374(17)
_cell_length_c                   17.6977(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.486(2)
_cell_angle_gamma                90
_cell_volume                     5093.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9393
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      63.47
_cell_measurement_theta_min      4.37
_shelx_estimated_absorpt_T_max   0.528
_shelx_estimated_absorpt_T_min   0.320
_exptl_absorpt_coefficient_mu    12.067
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.5104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1659 before and 0.0922 after correction.
The Ratio of minimum to maximum transmission is 0.6785.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.1225
_exptl_crystal_size_mid          0.0894
_exptl_crystal_size_min          0.0606
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            81993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        63.501
_diffrn_reflns_theta_max         63.501
_diffrn_reflns_theta_min         3.089
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8105
_reflns_number_total             8285
_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_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.773
_refine_diff_density_min         -2.083
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8285
_refine_ls_number_restraints     601
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+79.8086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1414
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si05-N00A \\sim Si-N00A
 with sigma of 0.02
 Si05-C01B \\sim Si-C1AA
 with sigma of 0.02
 Si05-C01H \\sim Si-C0AA
 with sigma of 0.02
 Si05-C12 \\sim Si-C12A
 with sigma of 0.02
 N00A-C01B \\sim N00A-C1AA
 with sigma of 0.04
 N00A-C01H \\sim N00A-C0AA
 with sigma of 0.04
 N00A-C12 \\sim N00A-C12A
 with sigma of 0.04
 C01B-C01H \\sim C1AA-C0AA
 with sigma of 0.04
 C01B-C12 \\sim C1AA-C12A
 with sigma of 0.04
 C01H-C12 \\sim C0AA-C12A
 with sigma of 0.04
 Si06-N009 \\sim Si1-N009
 with sigma of 0.02
 Si06-C01F \\sim Si1-C2AA
 with sigma of 0.02
 Si06-C6 \\sim Si1-C6A
 with sigma of 0.02
 Si06-C7 \\sim Si1-C7A
 with sigma of 0.02
 N009-C01F \\sim N009-C2AA
 with sigma of 0.04
 N009-C6 \\sim N009-C6A
 with sigma of 0.04
 N009-C7 \\sim N009-C7A
 with sigma of 0.04
 C01F-C6 \\sim C2AA-C6A
 with sigma of 0.04
 C01F-C7 \\sim C2AA-C7A
 with sigma of 0.04
 C6-C7 \\sim C6A-C7A
 with sigma of 0.04
 C00F-C010 \\sim C00F-C3
 with sigma of 0.02
 C00G-C019 \\sim C00G-C0
 with sigma of 0.02
 C00L-C00N \\sim C00L-C3AA
 with sigma of 0.02
 C00N-C00S \\sim C3AA-C4AA
 with sigma of 0.02
 C00N-C016 \\sim C3AA-C2
 with sigma of 0.02
 C00S-C01C \\sim C4AA-C5AA
 with sigma of 0.02
 C010-C01C \\sim C3-C5AA
 with sigma of 0.02
 C016-C018 \\sim C2-C1
 with sigma of 0.02
 C018-C019 \\sim C1-C0
 with sigma of 0.02
 C00F-C01C \\sim C00F-C5AA
 with sigma of 0.04
 C00G-C018 \\sim C00G-C1
 with sigma of 0.04
 C00L-C00S \\sim C00L-C4AA
 with sigma of 0.04
 C00L-C016 \\sim C00L-C2
 with sigma of 0.04
 C00N-C018 \\sim C3AA-C1
 with sigma of 0.04
 C00N-C01C \\sim C3AA-C5AA
 with sigma of 0.04
 C00S-C010 \\sim C4AA-C3
 with sigma of 0.04
 C00S-C016 \\sim C4AA-C2
 with sigma of 0.04
 C016-C019 \\sim C2-C0
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C2AA) = Uanis(C6A) = Uanis(C12A) = Uanis(C7) = Uanis(C01F) = Uanis(C0AA)
= Uanis(C1AA)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(Si)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=
 Sof(H0AC)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(Si05)=Sof(C01B)=Sof(H01J)=Sof(H01K)=Sof(H01L)=Sof(C01H)=Sof(H01Z)=Sof(H)=
 Sof(HA)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(Si1)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(H7AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(2)
 Sof(Si06)=Sof(C01F)=Sof(H01T)=Sof(H01U)=Sof(H01V)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(2)
 Sof(C0)=Sof(H0)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3AA)=Sof(C4AA)=Sof(H4AA)=
 Sof(C5AA)=Sof(H5AA)=Sof(C3)=Sof(H3)=1-FVAR(3)
 Sof(C00N)=Sof(C00S)=Sof(H00S)=Sof(C010)=Sof(H010)=Sof(C016)=Sof(H016)=
 Sof(C018)=Sof(H018)=Sof(C019)=Sof(H019)=Sof(C01C)=Sof(H01M)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00O(H00O), C00Q(H00Q), C00U(H00U), C00Y(H00Y), C013(H013)
6.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00P(H00Z), C00S(H00S), C00V(H00), C00W(H00W),
 C00X(H00X), C010(H010), C011(H011), C012(H012), C015(H015), C016(H016),
 C018(H018), C019(H019), C01C(H01M), C0(H0), C1(H1), C2(H2), C4AA(H4AA),
 C5AA(H5AA), C3(H3)
6.c Idealised Me refined as rotating group:
 C00K(H00A,H00B,H00C), C00M(H00D,H00E,H00F), C00R(H00G,H00K,H00L), C00T(H00M,
 H00N,H00P), C00Z(H00R,H00T,H00V), C014(H01A,H01B,H01C), C017(H01D,H01E,H01F),
 C01A(H01G,H01H,H01I), C01B(H01J,H01K,H01L), C01D(H01N,H01O,H01P), C01E(H01Q,
 H01R,H01S), C01F(H01T,H01U,H01V), C01G(H01W,H01X,H01Y), C01H(H01Z,H,HA),
 C01I(H01,HB,HC), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C),
 C12A(H12D,H12E,H12F), C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,
 H2AB,H2AC), C7A(H7AA,H7AB,H7AC), C6A(H6AA,H6AB,H6AC)
;
_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
Bi1 Bi 0.58697(4) 0.72263(2) 0.72493(2) 0.03545(14) Uani 1 1 d . U . . .
Sb1 Sb 0.55289(5) 0.61004(2) 0.66850(3) 0.02205(15) Uani 1 1 d . U . . .
Si03 Si 0.4320(2) 0.53721(11) 0.79476(14) 0.0260(5) Uani 1 1 d . U . . .
Si04 Si 0.8025(2) 0.55374(13) 0.63539(15) 0.0350(6) Uani 1 1 d . U . . .
Si05 Si 0.7175(7) 0.8073(3) 0.6167(7) 0.052(2) Uani 0.82(3) 1 d D U P A 1
Si06 Si 0.3422(6) 0.7990(2) 0.7177(4) 0.0413(15) Uani 0.684(12) 1 d D U P B 1
N007 N 0.5389(6) 0.5833(3) 0.7770(4) 0.0230(15) Uani 1 1 d . U . . .
N008 N 0.7275(7) 0.5957(3) 0.6909(4) 0.0304(17) Uani 1 1 d . U . . .
N009 N 0.4106(8) 0.7445(3) 0.6815(5) 0.0379(19) Uani 1 1 d D U . . .
N00A N 0.6235(8) 0.7532(4) 0.6163(5) 0.0378(19) Uani 1 1 d D U . . .
C00B C 0.7828(8) 0.6223(4) 0.7572(5) 0.029(2) Uani 1 1 d . U . . .
C00C C 0.7247(8) 0.6297(4) 0.8243(5) 0.0253(17) Uani 1 1 d . U . . .
C00D C 0.6106(8) 0.6128(3) 0.8336(5) 0.0225(17) Uani 1 1 d . U . . .
C00E C 0.7895(9) 0.6597(4) 0.8871(5) 0.0319(19) Uani 1 1 d . U . . .
C00F C 0.5566(9) 0.7306(4) 0.5513(5) 0.034(2) Uani 1 1 d D U . . .
C00G C 0.3678(9) 0.7243(4) 0.6089(6) 0.0314(18) Uani 1 1 d D U . . .
C00H C 0.4793(8) 0.5009(4) 0.8886(5) 0.0272(19) Uani 1 1 d . U . . .
H00H H 0.471372 0.527717 0.929675 0.033 Uiso 1 1 calc R . . . .
C00I C 0.7391(10) 0.6719(4) 0.9523(6) 0.039(2) Uani 1 1 d . U . . .
H00I H 0.782612 0.691648 0.992707 0.047 Uiso 1 1 calc R . . . .
C00J C 0.9020(9) 0.6782(4) 0.8830(7) 0.045(2) Uani 1 1 d . U . . .
H00J H 0.942862 0.696682 0.925620 0.054 Uiso 1 1 calc R . . . .
C00K C 0.3963(9) 0.4544(4) 0.9001(5) 0.035(2) Uani 1 1 d . U . . .
H00A H 0.316473 0.467268 0.889249 0.053 Uiso 1 1 calc GR . . . .
H00B H 0.412262 0.441670 0.952951 0.053 Uiso 1 1 calc GR . . . .
H00C H 0.407516 0.424860 0.865248 0.053 Uiso 1 1 calc GR . . . .
C00L C 0.4363(9) 0.7157(4) 0.5486(5) 0.0303(18) Uani 1 1 d D U . . .
C00M C 0.6046(9) 0.4826(4) 0.9024(6) 0.035(2) Uani 1 1 d . U . . .
H00D H 0.617163 0.455606 0.864045 0.052 Uiso 1 1 calc GR . . . .
H00E H 0.622017 0.466725 0.953532 0.052 Uiso 1 1 calc GR . . . .
H00F H 0.655294 0.513518 0.898561 0.052 Uiso 1 1 calc GR . . . .
C00N C 0.390(3) 0.6976(17) 0.4712(13) 0.031(6) Uani 0.51(9) 1 d D U P C 1
C00O C 0.4134(9) 0.4889(4) 0.7100(5) 0.037(2) Uani 1 1 d . U . . .
H00O H 0.415263 0.511605 0.663559 0.044 Uiso 1 1 calc R . . . .
C00P C 1.0535(12) 0.4986(5) 0.9358(8) 0.058(3) Uani 1 1 d . U . . .
H00Z H 1.090008 0.497243 0.891321 0.070 Uiso 1 1 calc R . . . .
C00Q C 0.2845(10) 0.5684(5) 0.7957(7) 0.049(3) Uani 1 1 d . U . . .
H00Q H 0.227783 0.538073 0.789427 0.059 Uiso 1 1 calc R . . . .
C00R C 0.6321(12) 0.5503(6) 0.5003(6) 0.059(3) Uani 1 1 d . U . . .
H00G H 0.601744 0.584195 0.517514 0.089 Uiso 1 1 calc GR . . . .
H00K H 0.568925 0.529473 0.471680 0.089 Uiso 1 1 calc GR . . . .
H00L H 0.690296 0.557976 0.467326 0.089 Uiso 1 1 calc GR . . . .
C00S C 0.459(4) 0.6911(18) 0.4127(12) 0.038(7) Uani 0.51(9) 1 d D U P C 1
H00S H 0.426260 0.674906 0.365934 0.045 Uiso 0.51(9) 1 calc R . P C 1
C00T C 0.8272(12) 0.4774(6) 0.7564(8) 0.065(4) Uani 1 1 d . U . . .
H00M H 0.769518 0.500885 0.774266 0.098 Uiso 1 1 calc GR . . . .
H00N H 0.879519 0.463514 0.800489 0.098 Uiso 1 1 calc GR . . . .
H00P H 0.788377 0.447222 0.727605 0.098 Uiso 1 1 calc GR . . . .
C00U C 0.6875(11) 0.5175(5) 0.5702(6) 0.046(3) Uani 1 1 d . U . . .
H00U H 0.624331 0.509773 0.600991 0.055 Uiso 1 1 calc R . . . .
C00V C 1.0920(11) 0.4662(5) 0.9978(8) 0.052(3) Uani 1 1 d . U . . .
H00 H 1.156348 0.443077 0.996499 0.062 Uiso 1 1 calc R . . . .
C00W C 0.8914(10) 0.6428(5) 0.7574(8) 0.051(3) Uani 1 1 d . U . . .
H00W H 0.926831 0.638272 0.712881 0.061 Uiso 1 1 calc R . . . .
C00X C 0.9538(10) 0.6703(5) 0.8205(8) 0.056(3) Uani 1 1 d . U . . .
H00X H 1.029916 0.682982 0.818857 0.067 Uiso 1 1 calc R . . . .
C00Y C 0.8950(10) 0.5088(5) 0.7060(7) 0.050(3) Uani 1 1 d . U . . .
H00Y H 0.942253 0.534315 0.741392 0.060 Uiso 1 1 calc R . . . .
C00Z C 0.5112(12) 0.4487(5) 0.7116(6) 0.051(3) Uani 1 1 d . U . . .
H00R H 0.585083 0.467857 0.717777 0.077 Uiso 1 1 calc GR . . . .
H00T H 0.501592 0.428370 0.663600 0.077 Uiso 1 1 calc GR . . . .
H00V H 0.510056 0.423773 0.754452 0.077 Uiso 1 1 calc GR . . . .
C010 C 0.620(2) 0.730(2) 0.4899(13) 0.035(7) Uani 0.51(9) 1 d D U P C 1
H010 H 0.695069 0.744777 0.495233 0.042 Uiso 0.51(9) 1 calc R . P C 1
C011 C 0.5664(10) 0.6275(4) 0.8996(5) 0.032(2) Uani 1 1 d . U . . .
H011 H 0.489571 0.617330 0.904242 0.039 Uiso 1 1 calc R . . . .
C012 C 0.6296(11) 0.6563(4) 0.9593(5) 0.040(2) Uani 1 1 d . U . . .
H012 H 0.597023 0.664908 1.003820 0.048 Uiso 1 1 calc R . . . .
C013 C 0.9022(12) 0.5937(7) 0.5774(8) 0.067(4) Uani 1 1 d . U . . .
H013 H 0.972522 0.602403 0.614721 0.080 Uiso 1 1 calc R . . . .
C014 C 0.2969(13) 0.4597(6) 0.6980(7) 0.068(4) Uani 1 1 d . U . . .
H01A H 0.283917 0.442638 0.745892 0.102 Uiso 1 1 calc GR . . . .
H01B H 0.297148 0.432182 0.658379 0.102 Uiso 1 1 calc GR . . . .
H01C H 0.235130 0.485735 0.681979 0.102 Uiso 1 1 calc GR . . . .
C015 C 0.9628(12) 0.5326(5) 0.9386(8) 0.055(3) Uani 1 1 d . U . . .
H015 H 0.937389 0.555523 0.896507 0.066 Uiso 1 1 calc R . . . .
C016 C 0.272(3) 0.6826(14) 0.459(2) 0.040(7) Uani 0.51(9) 1 d D U P C 1
H016 H 0.239118 0.667472 0.411871 0.048 Uiso 0.51(9) 1 calc R . P C 1
C017 C 0.2526(11) 0.6055(7) 0.7256(8) 0.072(5) Uani 1 1 d . U . . .
H01D H 0.307187 0.635607 0.728565 0.108 Uiso 1 1 calc GR . . . .
H01E H 0.174250 0.619533 0.725238 0.108 Uiso 1 1 calc GR . . . .
H01F H 0.255950 0.585008 0.678738 0.108 Uiso 1 1 calc GR . . . .
C018 C 0.206(3) 0.6897(16) 0.515(2) 0.043(7) Uani 0.51(9) 1 d D U P C 1
H018 H 0.126238 0.680893 0.505362 0.052 Uiso 0.51(9) 1 calc R . P C 1
C019 C 0.254(2) 0.710(2) 0.585(2) 0.043(7) Uani 0.51(9) 1 d D U P C 1
H019 H 0.202981 0.714159 0.621235 0.051 Uiso 0.51(9) 1 calc R . P C 1
C01A C 0.7258(13) 0.4628(6) 0.5421(9) 0.076(5) Uani 1 1 d . U . . .
H01G H 0.789858 0.468109 0.512938 0.113 Uiso 1 1 calc GR . . . .
H01H H 0.660954 0.445855 0.509253 0.113 Uiso 1 1 calc GR . . . .
H01I H 0.750994 0.439446 0.586027 0.113 Uiso 1 1 calc GR . . . .
C01B C 0.651(2) 0.8613(7) 0.5553(10) 0.068(6) Uani 0.82(3) 1 d D U P A 1
H01J H 0.647210 0.850805 0.501650 0.102 Uiso 0.82(3) 1 calc GR . P A 1
H01K H 0.697057 0.894208 0.564841 0.102 Uiso 0.82(3) 1 calc GR . P A 1
H01L H 0.572667 0.868006 0.566565 0.102 Uiso 0.82(3) 1 calc GR . P A 1
C01C C 0.570(4) 0.707(2) 0.4211(12) 0.040(7) Uani 0.51(9) 1 d D U P C 1
H01M H 0.614172 0.702706 0.380501 0.048 Uiso 0.51(9) 1 calc R . P C 1
C01D C 0.2657(13) 0.5979(7) 0.8669(8) 0.070(4) Uani 1 1 d . U . . .
H01N H 0.296756 0.576576 0.911811 0.105 Uiso 1 1 calc GR . . . .
H01O H 0.182847 0.603694 0.866523 0.105 Uiso 1 1 calc GR . . . .
H01P H 0.305183 0.632802 0.868819 0.105 Uiso 1 1 calc GR . . . .
C01E C 0.9438(15) 0.5691(7) 0.5155(9) 0.082(5) Uani 1 1 d . U . . .
H01Q H 0.969752 0.532459 0.529829 0.123 Uiso 1 1 calc GR . . . .
H01R H 1.008614 0.589962 0.501738 0.123 Uiso 1 1 calc GR . . . .
H01S H 0.881982 0.567519 0.471718 0.123 Uiso 1 1 calc GR . . . .
C01F C 0.3728(18) 0.8606(7) 0.6651(11) 0.061(3) Uani 0.684(12) 1 d D U P B 1
H01T H 0.455922 0.863003 0.663370 0.091 Uiso 0.684(12) 1 calc GR . P B 1
H01U H 0.347766 0.892311 0.691160 0.091 Uiso 0.684(12) 1 calc GR . P B 1
H01V H 0.331073 0.858988 0.612912 0.091 Uiso 0.684(12) 1 calc GR . P B 1
C01G C 0.8513(13) 0.6486(7) 0.5497(11) 0.089(5) Uani 1 1 d . U . . .
H01W H 0.788613 0.643143 0.507241 0.134 Uiso 1 1 calc GR . . . .
H01X H 0.911684 0.670806 0.532586 0.134 Uiso 1 1 calc GR . . . .
H01Y H 0.821129 0.666800 0.591789 0.134 Uiso 1 1 calc GR . . . .
C01H C 0.7542(19) 0.8313(8) 0.7169(10) 0.070(6) Uani 0.82(3) 1 d D U P A 1
H01Z H 0.684351 0.844828 0.734906 0.105 Uiso 0.82(3) 1 calc GR . P A 1
H H 0.811298 0.860310 0.719067 0.105 Uiso 0.82(3) 1 calc GR . P A 1
HA H 0.786232 0.801451 0.749546 0.105 Uiso 0.82(3) 1 calc GR . P A 1
C01I C 0.9833(16) 0.4746(9) 0.6731(10) 0.105(7) Uani 1 1 d . U . . .
H01 H 0.944400 0.444150 0.644894 0.158 Uiso 1 1 calc GR . . . .
HB H 1.040639 0.461028 0.714676 0.158 Uiso 1 1 calc GR . . . .
HC H 1.021989 0.496498 0.638358 0.158 Uiso 1 1 calc GR . . . .
C6 C 0.402(2) 0.8051(11) 0.8194(10) 0.085(8) Uani 0.684(12) 1 d D U P B 1
H6A H 0.392112 0.770891 0.845373 0.128 Uiso 0.684(12) 1 calc GR . P B 1
H6B H 0.361725 0.833744 0.842779 0.128 Uiso 0.684(12) 1 calc GR . P B 1
H6C H 0.484513 0.813729 0.824351 0.128 Uiso 0.684(12) 1 calc GR . P B 1
C7 C 0.1806(17) 0.7975(8) 0.7118(11) 0.061(3) Uani 0.684(12) 1 d D U P B 1
H7A H 0.145584 0.789840 0.659118 0.091 Uiso 0.684(12) 1 calc GR . P B 1
H7B H 0.153396 0.832566 0.727373 0.091 Uiso 0.684(12) 1 calc GR . P B 1
H7C H 0.158621 0.769450 0.745744 0.091 Uiso 0.684(12) 1 calc GR . P B 1
C12 C 0.863(2) 0.7921(11) 0.590(2) 0.122(11) Uani 0.82(3) 1 d D U P A 1
H12A H 0.890313 0.757237 0.611001 0.182 Uiso 0.82(3) 1 calc GR . P A 1
H12B H 0.917849 0.820317 0.609847 0.182 Uiso 0.82(3) 1 calc GR . P A 1
H12C H 0.857452 0.790978 0.533820 0.182 Uiso 0.82(3) 1 calc GR . P A 1
C12A C 0.807(6) 0.803(2) 0.528(4) 0.061(3) Uani 0.18(3) 1 d D U P A 2
H12D H 0.837412 0.766128 0.528691 0.091 Uiso 0.18(3) 1 calc GR . P A 2
H12E H 0.871111 0.828286 0.540946 0.091 Uiso 0.18(3) 1 calc GR . P A 2
H12F H 0.765659 0.811232 0.477375 0.091 Uiso 0.18(3) 1 calc GR . P A 2
Si Si 0.706(3) 0.8088(9) 0.600(2) 0.049(10) Uani 0.18(3) 1 d D U P A 2
C0AA C 0.806(5) 0.820(2) 0.691(3) 0.061(3) Uani 0.18(3) 1 d D U P A 2
H0AA H 0.762786 0.834310 0.729758 0.091 Uiso 0.18(3) 1 calc GR . P A 2
H0AB H 0.865843 0.845813 0.681824 0.091 Uiso 0.18(3) 1 calc GR . P A 2
H0AC H 0.842150 0.785794 0.708511 0.091 Uiso 0.18(3) 1 calc GR . P A 2
C1AA C 0.611(5) 0.8669(16) 0.577(4) 0.061(3) Uani 0.18(3) 1 d D U P A 2
H1AA H 0.574571 0.864336 0.523638 0.091 Uiso 0.18(3) 1 calc GR . P A 2
H1AB H 0.657113 0.900093 0.584030 0.091 Uiso 0.18(3) 1 calc GR . P A 2
H1AC H 0.552041 0.867499 0.610542 0.091 Uiso 0.18(3) 1 calc GR . P A 2
C2AA C 0.271(3) 0.7518(13) 0.808(2) 0.061(3) Uani 0.316(12) 1 d D U P B 2
H2AA H 0.201627 0.738682 0.774654 0.091 Uiso 0.316(12) 1 calc GR . P B 2
H2AB H 0.247489 0.776314 0.846112 0.091 Uiso 0.316(12) 1 calc GR . P B 2
H2AC H 0.312625 0.721153 0.833359 0.091 Uiso 0.316(12) 1 calc GR . P B 2
Si1 Si 0.3636(11) 0.7874(5) 0.7501(8) 0.042(3) Uani 0.316(12) 1 d D U P B 2
C7A C 0.481(3) 0.8210(14) 0.8173(19) 0.052(9) Uani 0.316(12) 1 d D U P B 2
H7AA H 0.514824 0.795065 0.855909 0.079 Uiso 0.316(12) 1 calc GR . P B 2
H7AB H 0.448481 0.851358 0.842441 0.079 Uiso 0.316(12) 1 calc GR . P B 2
H7AC H 0.540742 0.834186 0.788623 0.079 Uiso 0.316(12) 1 calc GR . P B 2
C6A C 0.285(3) 0.8412(12) 0.692(2) 0.061(3) Uani 0.316(12) 1 d D U P B 2
H6AA H 0.329477 0.851985 0.651219 0.091 Uiso 0.316(12) 1 calc GR . P B 2
H6AB H 0.275239 0.872280 0.724053 0.091 Uiso 0.316(12) 1 calc GR . P B 2
H6AC H 0.209355 0.827788 0.668451 0.091 Uiso 0.316(12) 1 calc GR . P B 2
C0 C 0.2527(17) 0.7106(17) 0.607(3) 0.039(7) Uani 0.49(9) 1 d D U P C 2
H0 H 0.216275 0.715167 0.651165 0.046 Uiso 0.49(9) 1 calc R . P C 2
C1 C 0.191(2) 0.6900(16) 0.540(3) 0.049(8) Uani 0.49(9) 1 d D U P C 2
H1 H 0.109879 0.684691 0.535204 0.059 Uiso 0.49(9) 1 calc R . P C 2
C2 C 0.249(3) 0.6778(15) 0.482(3) 0.045(8) Uani 0.49(9) 1 d D U P C 2
H2 H 0.207750 0.661605 0.438000 0.054 Uiso 0.49(9) 1 calc R . P C 2
C3AA C 0.368(3) 0.6877(15) 0.4843(19) 0.031(6) Uani 0.49(9) 1 d D U P C 2
C4AA C 0.424(4) 0.6759(18) 0.4205(16) 0.041(7) Uani 0.49(9) 1 d D U P C 2
H4AA H 0.382869 0.658707 0.376751 0.049 Uiso 0.49(9) 1 calc R . P C 2
C5AA C 0.536(4) 0.6890(19) 0.4222(13) 0.042(7) Uani 0.49(9) 1 d D U P C 2
H5AA H 0.571796 0.682445 0.378422 0.051 Uiso 0.49(9) 1 calc R . P C 2
C3 C 0.599(3) 0.712(2) 0.4864(13) 0.037(7) Uani 0.49(9) 1 d D U P C 2
H3 H 0.680239 0.715132 0.486368 0.045 Uiso 0.49(9) 1 calc R . P C 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
Bi1 Sb1 2.9765(7) . ?
Bi1 N009 2.164(9) . ?
Bi1 N00A 2.167(8) . ?
Sb1 N007 2.061(7) . ?
Sb1 N008 2.056(8) . ?
Si03 N007 1.760(8) . ?
Si03 C00H 1.899(9) . ?
Si03 C00O 1.907(10) . ?
Si03 C00Q 1.895(11) . ?
Si04 N008 1.755(9) . ?
Si04 C00U 1.870(11) . ?
Si04 C00Y 1.893(11) . ?
Si04 C013 1.939(14) . ?
Si05 N00A 1.737(10) . ?
Si05 C01B 1.829(17) . ?
Si05 C01H 1.861(18) . ?
Si05 C12 1.88(2) . ?
Si06 N009 1.743(10) . ?
Si06 C01F 1.852(19) . ?
Si06 C6 1.840(19) . ?
Si06 C7 1.88(2) . ?
N007 C00D 1.413(11) . ?
N008 C00B 1.416(12) . ?
N009 C00G 1.402(13) . ?
N009 Si1 1.763(13) . ?
N00A C00F 1.409(13) . ?
N00A Si 1.733(18) . ?
C00B C00C 1.466(13) . ?
C00B C00W 1.370(15) . ?
C00C C00D 1.433(13) . ?
C00C C00E 1.456(13) . ?
C00D C011 1.395(13) . ?
C00E C00I 1.405(15) . ?
C00E C00J 1.406(16) . ?
C00F C00L 1.450(15) . ?
C00F C010 1.402(19) . ?
C00F C3 1.400(19) . ?
C00G C00L 1.442(14) . ?
C00G C019 1.384(19) . ?
C00G C0 1.387(19) . ?
C00H H00H 1.0000 . ?
C00H C00K 1.542(13) . ?
C00H C00M 1.522(14) . ?
C00I H00I 0.9500 . ?
C00I C012 1.363(17) . ?
C00J H00J 0.9500 . ?
C00J C00X 1.353(18) . ?
C00K H00A 0.9800 . ?
C00K H00B 0.9800 . ?
C00K H00C 0.9800 . ?
C00L C00N 1.468(17) . ?
C00L C3AA 1.469(17) . ?
C00M H00D 0.9800 . ?
C00M H00E 0.9800 . ?
C00M H00F 0.9800 . ?
C00N C00S 1.41(2) . ?
C00N C016 1.42(3) . ?
C00O H00O 1.0000 . ?
C00O C00Z 1.517(17) . ?
C00O C014 1.533(15) . ?
C00P H00Z 0.9500 . ?
C00P C00V 1.383(18) . ?
C00P C015 1.363(18) . ?
C00Q H00Q 1.0000 . ?
C00Q C017 1.546(15) . ?
C00Q C01D 1.503(18) . ?
C00R H00G 0.9800 . ?
C00R H00K 0.9800 . ?
C00R H00L 0.9800 . ?
C00R C00U 1.542(16) . ?
C00S H00S 0.9500 . ?
C00S C01C 1.35(3) . ?
C00T H00M 0.9800 . ?
C00T H00N 0.9800 . ?
C00T H00P 0.9800 . ?
C00T C00Y 1.498(18) . ?
C00U H00U 1.0000 . ?
C00U C01A 1.538(16) . ?
C00V H00 0.9500 . ?
C00V C015 1.376(18) 3_767 ?
C00W H00W 0.9500 . ?
C00W C00X 1.417(17) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 1.0000 . ?
C00Y C01I 1.520(19) . ?
C00Z H00R 0.9800 . ?
C00Z H00T 0.9800 . ?
C00Z H00V 0.9800 . ?
C010 H010 0.9500 . ?
C010 C01C 1.39(2) . ?
C011 H011 0.9500 . ?
C011 C012 1.394(14) . ?
C012 H012 0.9500 . ?
C013 H013 1.0000 . ?
C013 C01E 1.40(2) . ?
C013 C01G 1.54(2) . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C018 1.34(3) . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C018 H018 0.9500 . ?
C018 C019 1.38(3) . ?
C019 H019 0.9500 . ?
C01A H01G 0.9800 . ?
C01A H01H 0.9800 . ?
C01A H01I 0.9800 . ?
C01B H01J 0.9800 . ?
C01B H01K 0.9800 . ?
C01B H01L 0.9800 . ?
C01C H01M 0.9500 . ?
C01D H01N 0.9800 . ?
C01D H01O 0.9800 . ?
C01D H01P 0.9800 . ?
C01E H01Q 0.9800 . ?
C01E H01R 0.9800 . ?
C01E H01S 0.9800 . ?
C01F H01T 0.9800 . ?
C01F H01U 0.9800 . ?
C01F H01V 0.9800 . ?
C01G H01W 0.9800 . ?
C01G H01X 0.9800 . ?
C01G H01Y 0.9800 . ?
C01H H01Z 0.9800 . ?
C01H H 0.9800 . ?
C01H HA 0.9800 . ?
C01I H01 0.9800 . ?
C01I HB 0.9800 . ?
C01I HC 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C12A Si 1.87(3) . ?
Si C0AA 1.86(2) . ?
Si C1AA 1.83(2) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C2AA Si1 1.83(2) . ?
Si1 C7A 1.88(3) . ?
Si1 C6A 1.85(2) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C0 H0 0.9500 . ?
C0 C1 1.39(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.34(3) . ?
C2 H2 0.9500 . ?
C2 C3AA 1.41(3) . ?
C3AA C4AA 1.42(2) . ?
C4AA H4AA 0.9500 . ?
C4AA C5AA 1.35(3) . ?
C5AA H5AA 0.9500 . ?
C5AA C3 1.39(2) . ?
C3 H3 0.9500 . ?

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
N009 Bi1 Sb1 92.5(2) . . ?
N009 Bi1 N00A 84.3(3) . . ?
N00A Bi1 Sb1 93.8(2) . . ?
N007 Sb1 Bi1 90.9(2) . . ?
N008 Sb1 Bi1 91.0(2) . . ?
N008 Sb1 N007 88.8(3) . . ?
N007 Si03 C00H 110.0(4) . . ?
N007 Si03 C00O 105.7(4) . . ?
N007 Si03 C00Q 114.1(5) . . ?
C00H Si03 C00O 111.9(4) . . ?
C00Q Si03 C00H 109.6(5) . . ?
C00Q Si03 C00O 105.4(5) . . ?
N008 Si04 C00U 104.9(5) . . ?
N008 Si04 C00Y 105.5(5) . . ?
N008 Si04 C013 112.5(6) . . ?
C00U Si04 C00Y 114.4(6) . . ?
C00U Si04 C013 110.8(6) . . ?
C00Y Si04 C013 108.7(6) . . ?
N00A Si05 C01B 110.6(8) . . ?
N00A Si05 C01H 108.0(7) . . ?
N00A Si05 C12 116.4(10) . . ?
C01B Si05 C01H 110.4(9) . . ?
C01B Si05 C12 108.6(13) . . ?
C01H Si05 C12 102.5(13) . . ?
N009 Si06 C01F 108.9(7) . . ?
N009 Si06 C6 107.0(8) . . ?
N009 Si06 C7 118.5(7) . . ?
C01F Si06 C7 104.9(9) . . ?
C6 Si06 C01F 110.5(12) . . ?
C6 Si06 C7 107.0(11) . . ?
Si03 N007 Sb1 122.2(4) . . ?
C00D N007 Sb1 111.9(6) . . ?
C00D N007 Si03 125.1(6) . . ?
Si04 N008 Sb1 124.1(4) . . ?
C00B N008 Sb1 113.5(6) . . ?
C00B N008 Si04 122.4(6) . . ?
Si06 N009 Bi1 122.1(5) . . ?
C00G N009 Bi1 115.4(6) . . ?
C00G N009 Si06 119.5(7) . . ?
C00G N009 Si1 137.8(8) . . ?
Si1 N009 Bi1 106.7(6) . . ?
Si05 N00A Bi1 118.4(6) . . ?
C00F N00A Bi1 115.2(7) . . ?
C00F N00A Si05 125.9(8) . . ?
C00F N00A Si 116.2(14) . . ?
Si N00A Bi1 127.6(13) . . ?
N008 C00B C00C 121.3(8) . . ?
C00W C00B N008 119.1(9) . . ?
C00W C00B C00C 119.6(9) . . ?
C00D C00C C00B 127.5(8) . . ?
C00D C00C C00E 117.0(9) . . ?
C00E C00C C00B 115.5(9) . . ?
N007 C00D C00C 122.5(8) . . ?
C011 C00D N007 118.3(8) . . ?
C011 C00D C00C 119.1(8) . . ?
C00I C00E C00C 120.1(10) . . ?
C00J C00E C00C 121.0(10) . . ?
C00J C00E C00I 118.8(9) . . ?
N00A C00F C00L 123.3(9) . . ?
C010 C00F N00A 110.2(19) . . ?
C010 C00F C00L 126.2(18) . . ?
C3 C00F N00A 125(2) . . ?
C3 C00F C00L 111(2) . . ?
N009 C00G C00L 124.6(9) . . ?
C019 C00G N009 125.0(19) . . ?
C019 C00G C00L 110.4(18) . . ?
C0 C00G N009 109(2) . . ?
C0 C00G C00L 126(2) . . ?
Si03 C00H H00H 105.9 . . ?
C00K C00H Si03 111.2(6) . . ?
C00K C00H H00H 105.9 . . ?
C00M C00H Si03 115.7(7) . . ?
C00M C00H H00H 105.9 . . ?
C00M C00H C00K 111.5(8) . . ?
C00E C00I H00I 119.1 . . ?
C012 C00I C00E 121.9(9) . . ?
C012 C00I H00I 119.1 . . ?
C00E C00J H00J 118.9 . . ?
C00X C00J C00E 122.1(10) . . ?
C00X C00J H00J 118.9 . . ?
C00H C00K H00A 109.5 . . ?
C00H C00K H00B 109.5 . . ?
C00H C00K H00C 109.5 . . ?
H00A C00K H00B 109.5 . . ?
H00A C00K H00C 109.5 . . ?
H00B C00K H00C 109.5 . . ?
C00F C00L C00N 109.4(17) . . ?
C00F C00L C3AA 124.4(18) . . ?
C00G C00L C00F 125.6(9) . . ?
C00G C00L C00N 124.6(17) . . ?
C00G C00L C3AA 110.0(19) . . ?
C00H C00M H00D 109.5 . . ?
C00H C00M H00E 109.5 . . ?
C00H C00M H00F 109.5 . . ?
H00D C00M H00E 109.5 . . ?
H00D C00M H00F 109.5 . . ?
H00E C00M H00F 109.5 . . ?
C00S C00N C00L 123.1(18) . . ?
C00S C00N C016 121.0(17) . . ?
C016 C00N C00L 115.7(17) . . ?
Si03 C00O H00O 106.2 . . ?
C00Z C00O Si03 113.7(7) . . ?
C00Z C00O H00O 106.2 . . ?
C00Z C00O C014 110.2(11) . . ?
C014 C00O Si03 113.7(9) . . ?
C014 C00O H00O 106.2 . . ?
C00V C00P H00Z 120.1 . . ?
C015 C00P H00Z 120.1 . . ?
C015 C00P C00V 119.8(13) . . ?
Si03 C00Q H00Q 106.4 . . ?
C017 C00Q Si03 110.5(8) . . ?
C017 C00Q H00Q 106.4 . . ?
C01D C00Q Si03 117.0(9) . . ?
C01D C00Q H00Q 106.4 . . ?
C01D C00Q C017 109.5(12) . . ?
H00G C00R H00K 109.5 . . ?
H00G C00R H00L 109.5 . . ?
H00K C00R H00L 109.5 . . ?
C00U C00R H00G 109.5 . . ?
C00U C00R H00K 109.5 . . ?
C00U C00R H00L 109.5 . . ?
C00N C00S H00S 118.9 . . ?
C01C C00S C00N 122.3(17) . . ?
C01C C00S H00S 118.9 . . ?
H00M C00T H00N 109.5 . . ?
H00M C00T H00P 109.5 . . ?
H00N C00T H00P 109.5 . . ?
C00Y C00T H00M 109.5 . . ?
C00Y C00T H00N 109.5 . . ?
C00Y C00T H00P 109.5 . . ?
Si04 C00U H00U 106.3 . . ?
C00R C00U Si04 114.9(9) . . ?
C00R C00U H00U 106.3 . . ?
C01A C00U Si04 114.0(9) . . ?
C01A C00U C00R 108.3(10) . . ?
C01A C00U H00U 106.3 . . ?
C00P C00V H00 120.0 . . ?
C015 C00V C00P 119.9(12) 3_767 . ?
C015 C00V H00 120.0 3_767 . ?
C00B C00W H00W 118.2 . . ?
C00B C00W C00X 123.6(12) . . ?
C00X C00W H00W 118.2 . . ?
C00J C00X C00W 118.2(11) . . ?
C00J C00X H00X 120.9 . . ?
C00W C00X H00X 120.9 . . ?
Si04 C00Y H00Y 104.4 . . ?
C00T C00Y Si04 113.5(9) . . ?
C00T C00Y H00Y 104.4 . . ?
C00T C00Y C01I 112.9(13) . . ?
C01I C00Y Si04 115.6(10) . . ?
C01I C00Y H00Y 104.4 . . ?
C00O C00Z H00R 109.5 . . ?
C00O C00Z H00T 109.5 . . ?
C00O C00Z H00V 109.5 . . ?
H00R C00Z H00T 109.5 . . ?
H00R C00Z H00V 109.5 . . ?
H00T C00Z H00V 109.5 . . ?
C00F C010 H010 120.5 . . ?
C01C C010 C00F 119(2) . . ?
C01C C010 H010 120.5 . . ?
C00D C011 H011 118.4 . . ?
C012 C011 C00D 123.2(10) . . ?
C012 C011 H011 118.4 . . ?
C00I C012 C011 118.7(10) . . ?
C00I C012 H012 120.7 . . ?
C011 C012 H012 120.7 . . ?
Si04 C013 H013 105.2 . . ?
C01E C013 Si04 119.6(13) . . ?
C01E C013 H013 105.2 . . ?
C01E C013 C01G 107.5(13) . . ?
C01G C013 Si04 112.8(9) . . ?
C01G C013 H013 105.2 . . ?
C00O C014 H01A 109.5 . . ?
C00O C014 H01B 109.5 . . ?
C00O C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00P C015 C00V 120.3(13) . 3_767 ?
C00P C015 H015 119.9 . . ?
C00V C015 H015 119.9 3_767 . ?
C00N C016 H016 119.6 . . ?
C018 C016 C00N 120.9(17) . . ?
C018 C016 H016 119.6 . . ?
C00Q C017 H01D 109.5 . . ?
C00Q C017 H01E 109.5 . . ?
C00Q C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C016 C018 H018 120.1 . . ?
C016 C018 C019 119.9(19) . . ?
C019 C018 H018 120.1 . . ?
C00G C019 H019 115.9 . . ?
C018 C019 C00G 128(2) . . ?
C018 C019 H019 115.9 . . ?
C00U C01A H01G 109.5 . . ?
C00U C01A H01H 109.5 . . ?
C00U C01A H01I 109.5 . . ?
H01G C01A H01H 109.5 . . ?
H01G C01A H01I 109.5 . . ?
H01H C01A H01I 109.5 . . ?
Si05 C01B H01J 109.5 . . ?
Si05 C01B H01K 109.5 . . ?
Si05 C01B H01L 109.5 . . ?
H01J C01B H01K 109.5 . . ?
H01J C01B H01L 109.5 . . ?
H01K C01B H01L 109.5 . . ?
C00S C01C C010 119.2(18) . . ?
C00S C01C H01M 120.4 . . ?
C010 C01C H01M 120.4 . . ?
C00Q C01D H01N 109.5 . . ?
C00Q C01D H01O 109.5 . . ?
C00Q C01D H01P 109.5 . . ?
H01N C01D H01O 109.5 . . ?
H01N C01D H01P 109.5 . . ?
H01O C01D H01P 109.5 . . ?
C013 C01E H01Q 109.5 . . ?
C013 C01E H01R 109.5 . . ?
C013 C01E H01S 109.5 . . ?
H01Q C01E H01R 109.5 . . ?
H01Q C01E H01S 109.5 . . ?
H01R C01E H01S 109.5 . . ?
Si06 C01F H01T 109.5 . . ?
Si06 C01F H01U 109.5 . . ?
Si06 C01F H01V 109.5 . . ?
H01T C01F H01U 109.5 . . ?
H01T C01F H01V 109.5 . . ?
H01U C01F H01V 109.5 . . ?
C013 C01G H01W 109.5 . . ?
C013 C01G H01X 109.5 . . ?
C013 C01G H01Y 109.5 . . ?
H01W C01G H01X 109.5 . . ?
H01W C01G H01Y 109.5 . . ?
H01X C01G H01Y 109.5 . . ?
Si05 C01H H01Z 109.5 . . ?
Si05 C01H H 109.5 . . ?
Si05 C01H HA 109.5 . . ?
H01Z C01H H 109.5 . . ?
H01Z C01H HA 109.5 . . ?
H C01H HA 109.5 . . ?
C00Y C01I H01 109.5 . . ?
C00Y C01I HB 109.5 . . ?
C00Y C01I HC 109.5 . . ?
H01 C01I HB 109.5 . . ?
H01 C01I HC 109.5 . . ?
HB C01I HC 109.5 . . ?
Si06 C6 H6A 109.5 . . ?
Si06 C6 H6B 109.5 . . ?
Si06 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si06 C7 H7A 109.5 . . ?
Si06 C7 H7B 109.5 . . ?
Si06 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si05 C12 H12A 109.5 . . ?
Si05 C12 H12B 109.5 . . ?
Si05 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
Si C12A H12D 109.5 . . ?
Si C12A H12E 109.5 . . ?
Si C12A H12F 109.5 . . ?
N00A Si C12A 118(2) . . ?
N00A Si C0AA 106.0(19) . . ?
N00A Si C1AA 109(2) . . ?
C0AA Si C12A 103(2) . . ?
C1AA Si C12A 109(2) . . ?
C1AA Si C0AA 111(2) . . ?
Si C0AA H0AA 109.5 . . ?
Si C0AA H0AB 109.5 . . ?
Si C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
Si C1AA H1AA 109.5 . . ?
Si C1AA H1AB 109.5 . . ?
Si C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
Si1 C2AA H2AA 109.5 . . ?
Si1 C2AA H2AB 109.5 . . ?
Si1 C2AA H2AC 109.5 . . ?
N009 Si1 C2AA 111.3(13) . . ?
N009 Si1 C7A 115.5(13) . . ?
N009 Si1 C6A 103.4(12) . . ?
C2AA Si1 C7A 107.6(16) . . ?
C2AA Si1 C6A 112.0(17) . . ?
C6A Si1 C7A 106.9(16) . . ?
Si1 C7A H7AA 109.5 . . ?
Si1 C7A H7AB 109.5 . . ?
Si1 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
Si1 C6A H6AA 109.5 . . ?
Si1 C6A H6AB 109.5 . . ?
Si1 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C00G C0 H0 120.3 . . ?
C00G C0 C1 119(2) . . ?
C1 C0 H0 120.3 . . ?
C0 C1 H1 120.9 . . ?
C2 C1 C0 118.2(19) . . ?
C2 C1 H1 120.9 . . ?
C1 C2 H2 118.2 . . ?
C1 C2 C3AA 123.6(19) . . ?
C3AA C2 H2 118.2 . . ?
C2 C3AA C00L 121.8(19) . . ?
C2 C3AA C4AA 121.3(18) . . ?
C4AA C3AA C00L 116.7(18) . . ?
C3AA C4AA H4AA 120.1 . . ?
C5AA C4AA C3AA 119.8(18) . . ?
C5AA C4AA H4AA 120.1 . . ?
C4AA C5AA H5AA 119.2 . . ?
C4AA C5AA C3 121.5(19) . . ?
C3 C5AA H5AA 119.2 . . ?
C00F C3 H3 116.8 . . ?
C5AA C3 C00F 126(2) . . ?
C5AA C3 H3 116.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
