# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1059803'
_audit_update_record             
;
2016-03-05 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H81 Cl3 N O17 Sb3 Si6'
_chemical_formula_sum            'C50 H81 Cl3 N O17 Sb3 Si6'
_chemical_formula_weight         1608.29

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   11.7571(10)
_cell_length_b                   28.053(2)
_cell_length_c                   21.7258(19)
_cell_angle_alpha                90
_cell_angle_beta                 104.9530(10)
_cell_angle_gamma                90
_cell_volume                     6923.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8754
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.06

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             3248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.442
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7421
_exptl_absorpt_correction_T_max  0.8693
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66491
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.212
_diffrn_reflns_theta_max         25.088
_diffrn_reflns_theta_full        25.088
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12279
_reflns_number_gt                11251
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+13.9068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12279
_refine_ls_number_parameters     754
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001

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
Cl3 Cl -0.2133(3) -0.09057(14) 0.91870(18) 0.0413(8) Uani 0.702(8) 1 d . U P A
1
Cl3A Cl -0.1809(6) -0.0972(3) 0.9229(4) 0.0235(13) Uani 0.298(8) 1 d . U P A 2
H1 H 0.817(4) 0.0972(18) 0.705(2) 0.057(15) Uiso 1 1 d . . . . .
Sb3 Sb 0.06907(2) 0.06663(2) 0.78185(2) 0.01790(6) Uani 1 1 d . . . . .
Sb2 Sb 0.19571(2) 0.11043(2) 0.64720(2) 0.01746(6) Uani 1 1 d . . . . .
Sb1 Sb 0.22728(2) 0.18290(2) 0.77260(2) 0.01696(6) Uani 1 1 d . . . . .
Si6 Si 0.33432(8) 0.09007(3) 0.85859(4) 0.01983(19) Uani 1 1 d . . . . .
Si2 Si -0.03466(8) 0.22783(3) 0.70276(4) 0.01968(19) Uani 1 1 d . . . . .
Cl1 Cl 0.62195(8) 0.35782(3) 0.81278(4) 0.0314(2) Uani 1 1 d . . . . .
Si1 Si -0.00225(8) 0.17293(3) 0.82317(4) 0.01946(19) Uani 1 1 d . . . . .
Si3 Si -0.06233(8) 0.16249(3) 0.58748(4) 0.02013(19) Uani 1 1 d . . . . .
Si5 Si 0.30254(8) 0.02665(3) 0.74913(4) 0.02024(19) Uani 1 1 d . . . . .
Si4 Si -0.05464(8) 0.06055(3) 0.62594(4) 0.01968(19) Uani 1 1 d . . . . .
O8 O 0.07953(19) 0.15832(8) 0.60319(10) 0.0205(5) Uani 1 1 d . . . . .
O9 O -0.11972(19) 0.11077(8) 0.59769(11) 0.0214(5) Uani 1 1 d . . . . .
C2 C 0.4664(3) 0.23197(12) 0.82201(18) 0.0291(8) Uani 1 1 d . . . . .
H2 H 0.4911 0.2007 0.8365 0.035 Uiso 1 1 calc R U . . .
C1 C 0.3471(3) 0.24075(11) 0.79467(15) 0.0200(7) Uani 1 1 d . . . . .
C19 C 0.2852(3) 0.11241(12) 0.57430(16) 0.0213(7) Uani 1 1 d . . . . .
C33 C -0.0110(3) 0.01461(12) 0.82712(16) 0.0221(7) Uani 1 1 d . . . . .
C39 C 0.4251(3) 0.08945(13) 0.94249(16) 0.0267(8) Uani 1 1 d . . . . .
O7 O -0.09863(19) 0.19993(8) 0.63673(11) 0.0223(5) Uani 1 1 d . . . . .
C22 C 0.4026(3) 0.11510(14) 0.47836(17) 0.0308(8) Uani 1 1 d . . . . .
C25 C -0.1420(3) 0.00896(13) 0.58426(17) 0.0263(7) Uani 1 1 d . . . . .
C6 C 0.3135(3) 0.28689(13) 0.77603(18) 0.0303(8) Uani 1 1 d . . . . .
H6 H 0.2326 0.2938 0.7582 0.036 Uiso 1 1 calc R U . . .
C16 C -0.0633(4) 0.22892(14) 0.49127(19) 0.0426(10) Uani 1 1 d . . . . .
H16A H 0.0203 0.2222 0.4961 0.064 Uiso 1 1 calc R U . . .
H16B H -0.0715 0.2536 0.5217 0.064 Uiso 1 1 calc R U . . .
H16C H -0.0991 0.2400 0.4478 0.064 Uiso 1 1 calc R U . . .
C36 C -0.1270(4) -0.05129(15) 0.8842(2) 0.0405(10) Uani 1 1 d . . . . .
C18 C -0.1077(4) 0.14493(15) 0.45729(18) 0.0422(10) Uani 1 1 d . . . . .
H18A H -0.1472 0.1155 0.4646 0.063 Uiso 1 1 calc R U . . .
H18B H -0.0233 0.1388 0.4638 0.063 Uiso 1 1 calc R U . . .
H18C H -0.1411 0.1559 0.4135 0.063 Uiso 1 1 calc R U . . .
C15 C -0.1254(3) 0.18334(13) 0.50408(17) 0.0287(8) Uani 1 1 d . . . . .
C5 C 0.3964(3) 0.32343(13) 0.78293(19) 0.0340(9) Uani 1 1 d . . . . .
H5 H 0.3721 0.3551 0.7706 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3803(3) 0.08250(14) 0.57653(17) 0.0302(8) Uani 1 1 d . . . . .
H24 H 0.4059 0.0611 0.6112 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3881(4) 0.04609(15) 0.97616(19) 0.0396(10) Uani 1 1 d . . . . .
H40A H 0.4344 0.0453 1.0207 0.059 Uiso 1 1 calc R U . . .
H40B H 0.4021 0.0168 0.9547 0.059 Uiso 1 1 calc R U . . .
H40C H 0.3043 0.0485 0.9746 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5497(3) 0.26797(13) 0.82847(18) 0.0304(8) Uani 1 1 d . . . . .
H3 H 0.6306 0.2615 0.8470 0.036 Uiso 1 1 calc R U . . .
C37 C -0.0957(4) -0.00791(16) 0.9132(2) 0.0452(11) Uani 1 1 d . . . . .
H37 H -0.1142 -0.0005 0.9522 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5138(3) 0.31296(12) 0.80780(17) 0.0275(8) Uani 1 1 d . . . . .
C26 C -0.1786(4) 0.01745(15) 0.51232(18) 0.0375(9) Uani 1 1 d . . . . .
H26A H -0.1087 0.0247 0.4973 0.056 Uiso 1 1 calc R U . . .
H26B H -0.2335 0.0444 0.5027 0.056 Uiso 1 1 calc R U . . .
H26C H -0.2170 -0.0112 0.4908 0.056 Uiso 1 1 calc R U . . .
C38 C -0.0368(4) 0.02494(14) 0.88476(19) 0.0386(10) Uani 1 1 d . . . . .
H38 H -0.0139 0.0548 0.9048 0.046 Uiso 1 1 calc R U . . .
O11 O 0.07916(19) 0.06055(8) 0.61810(10) 0.0198(5) Uani 1 1 d . . . . .
O3 O 0.13733(19) 0.18619(8) 0.83575(10) 0.0194(5) Uani 1 1 d . . . . .
O15 O 0.34736(19) 0.14068(8) 0.82433(10) 0.0196(5) Uani 1 1 d . . . . .
O10 O -0.05568(19) 0.06008(8) 0.70113(10) 0.0196(5) Uani 1 1 d . . . . .
O2 O 0.2931(2) 0.16770(9) 0.69428(11) 0.0194(5) Uani 1 1 d . . . . .
H2A H 0.283(4) 0.1882(15) 0.672(2) 0.033(13) Uiso 1 1 d . . . . .
O12 O 0.31250(19) 0.06558(8) 0.69512(11) 0.0210(5) Uani 1 1 d . . . . .
O16 O 0.19733(19) 0.08092(8) 0.85654(10) 0.0203(5) Uani 1 1 d . . . . .
O4 O -0.07654(19) 0.20330(8) 0.76135(11) 0.0218(5) Uani 1 1 d . . . . .
O5 O 0.10737(19) 0.22369(7) 0.71506(10) 0.0186(5) Uani 1 1 d . . . . .
O1 O 0.13987(19) 0.12124(7) 0.73097(10) 0.0175(4) Uani 1 1 d . . . . .
O6 O -0.02574(19) 0.11696(8) 0.80608(11) 0.0199(5) Uani 1 1 d . . . . .
O14 O 0.37906(19) 0.04760(8) 0.81811(11) 0.0218(5) Uani 1 1 d . . . . .
O13 O 0.1657(2) 0.02068(7) 0.75050(11) 0.0207(5) Uani 1 1 d . . . . .
C7 C -0.0564(3) 0.18749(12) 0.89473(16) 0.0248(7) Uani 1 1 d . . . . .
C11 C -0.0864(3) 0.29104(12) 0.69530(18) 0.0262(8) Uani 1 1 d . . . . .
C9 C -0.0658(3) 0.24153(13) 0.90295(19) 0.0332(9) Uani 1 1 d . . . . .
H9A H -0.0884 0.2481 0.9425 0.050 Uiso 1 1 calc R U . . .
H9B H -0.1255 0.2546 0.8667 0.050 Uiso 1 1 calc R U . . .
H9C H 0.0104 0.2564 0.9049 0.050 Uiso 1 1 calc R U . . .
C27 C -0.0674(4) -0.03651(13) 0.59870(19) 0.0345(9) Uani 1 1 d . . . . .
H27A H -0.1136 -0.0637 0.5775 0.052 Uiso 1 1 calc R U . . .
H27B H -0.0442 -0.0420 0.6448 0.052 Uiso 1 1 calc R U . . .
H27C H 0.0032 -0.0329 0.5831 0.052 Uiso 1 1 calc R U . . .
N1 N 0.7474(3) 0.10435(13) 0.71394(16) 0.0355(8) Uani 1 1 d . . . . .
C12 C -0.0412(4) 0.31760(13) 0.75854(19) 0.0362(9) Uani 1 1 d . . . . .
H12A H 0.0450 0.3164 0.7714 0.054 Uiso 1 1 calc R U . . .
H12B H -0.0725 0.3025 0.7914 0.054 Uiso 1 1 calc R U . . .
H12C H -0.0671 0.3509 0.7533 0.054 Uiso 1 1 calc R U . . .
C47 C 0.6119(3) 0.08640(14) 0.77255(19) 0.0325(8) Uani 1 1 d . . . . .
H47 H 0.5872 0.0669 0.8024 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3607(3) -0.03291(12) 0.73411(17) 0.0266(8) Uani 1 1 d . . . . .
C14 C -0.0443(4) 0.31687(13) 0.64363(19) 0.0353(9) Uani 1 1 d . . . . .
H14A H -0.0683 0.3504 0.6423 0.053 Uiso 1 1 calc R U . . .
H14B H -0.0792 0.3019 0.6023 0.053 Uiso 1 1 calc R U . . .
H14C H 0.0417 0.3149 0.6531 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3105(4) 0.14579(14) 0.47583(18) 0.0345(9) Uani 1 1 d . . . . .
H21 H 0.2872 0.1678 0.4416 0.041 Uiso 1 1 calc R U . . .
C49 C 0.5841(4) 0.15399(16) 0.7033(2) 0.0424(10) Uani 1 1 d . . . . .
H49 H 0.5394 0.1810 0.6849 0.051 Uiso 1 1 calc R U . . .
C46 C 0.7127(3) 0.07616(15) 0.7551(2) 0.0374(9) Uani 1 1 d . . . . .
H46 H 0.7580 0.0490 0.7722 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4029(4) 0.13507(14) 0.97627(18) 0.0370(9) Uani 1 1 d . . . . .
H42A H 0.4448 0.1333 1.0215 0.055 Uiso 1 1 calc R U . . .
H42B H 0.3183 0.1385 0.9721 0.055 Uiso 1 1 calc R U . . .
H42C H 0.4313 0.1626 0.9568 0.055 Uiso 1 1 calc R U . . .
C48 C 0.5471(3) 0.12545(14) 0.74618(19) 0.0339(9) Uani 1 1 d . . . . .
H48 H 0.4763 0.1329 0.7575 0.041 Uiso 1 1 calc R U . . .
C41 C 0.5568(3) 0.08540(16) 0.94539(19) 0.0400(10) Uani 1 1 d . . . . .
H41A H 0.5803 0.1125 0.9229 0.060 Uiso 1 1 calc R U . . .
H41B H 0.5711 0.0556 0.9251 0.060 Uiso 1 1 calc R U . . .
H41C H 0.6028 0.0856 0.9900 0.060 Uiso 1 1 calc R U . . .
C34 C -0.0427(4) -0.02934(14) 0.79974(19) 0.0407(10) Uani 1 1 d . . . . .
H34 H -0.0239 -0.0372 0.7610 0.049 Uiso 1 1 calc R U . . .
C8 C 0.0294(4) 0.16663(15) 0.95385(18) 0.0369(9) Uani 1 1 d . . . . .
H8A H 0.1052 0.1832 0.9614 0.055 Uiso 1 1 calc R U . . .
H8B H 0.0408 0.1326 0.9471 0.055 Uiso 1 1 calc R U . . .
H8C H -0.0028 0.1707 0.9909 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3463(4) -0.06738(13) 0.7868(2) 0.0386(10) Uani 1 1 d . . . . .
H31A H 0.2637 -0.0679 0.7882 0.058 Uiso 1 1 calc R U . . .
H31B H 0.3956 -0.0567 0.8280 0.058 Uiso 1 1 calc R U . . .
H31C H 0.3704 -0.0995 0.7777 0.058 Uiso 1 1 calc R U . . .
C50 C 0.6873(3) 0.14259(16) 0.6877(2) 0.0397(10) Uani 1 1 d . . . . .
H50 H 0.7150 0.1618 0.6587 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2894(4) -0.05172(14) 0.6692(2) 0.0399(10) Uani 1 1 d . . . . .
H30A H 0.2980 -0.0299 0.6355 0.060 Uiso 1 1 calc R U . . .
H30B H 0.2061 -0.0539 0.6691 0.060 Uiso 1 1 calc R U . . .
H30C H 0.3185 -0.0834 0.6617 0.060 Uiso 1 1 calc R U . . .
C10 C -0.1789(3) 0.16533(15) 0.8864(2) 0.0362(9) Uani 1 1 d . . . . .
H10A H -0.1732 0.1306 0.8839 0.054 Uiso 1 1 calc R U . . .
H10B H -0.2323 0.1774 0.8471 0.054 Uiso 1 1 calc R U . . .
H10C H -0.2095 0.1739 0.9228 0.054 Uiso 1 1 calc R U . . .
C23 C 0.4386(3) 0.08373(15) 0.52800(18) 0.0346(9) Uani 1 1 d . . . . .
H23 H 0.5030 0.0629 0.5294 0.041 Uiso 1 1 calc R U . . .
C13 C -0.2219(3) 0.29082(15) 0.6785(3) 0.0489(12) Uani 1 1 d . . . . .
H13A H -0.2509 0.3236 0.6777 0.073 Uiso 1 1 calc R U . . .
H13B H -0.2485 0.2725 0.7106 0.073 Uiso 1 1 calc R U . . .
H13C H -0.2528 0.2762 0.6366 0.073 Uiso 1 1 calc R U . . .
C32 C 0.4916(3) -0.03010(14) 0.7345(2) 0.0407(10) Uani 1 1 d . . . . .
H32A H 0.5192 -0.0617 0.7258 0.061 Uiso 1 1 calc R U . . .
H32B H 0.5376 -0.0191 0.7763 0.061 Uiso 1 1 calc R U . . .
H32C H 0.5013 -0.0077 0.7016 0.061 Uiso 1 1 calc R U . . .
C35 C -0.1018(5) -0.06231(16) 0.8279(2) 0.0508(12) Uani 1 1 d . . . . .
H35 H -0.1245 -0.0923 0.8082 0.061 Uiso 1 1 calc R U . . .
C17 C -0.2572(4) 0.1933(2) 0.4941(2) 0.0611(15) Uani 1 1 d . . . . .
H17A H -0.2916 0.2026 0.4497 0.092 Uiso 1 1 calc R U . . .
H17B H -0.2677 0.2192 0.5224 0.092 Uiso 1 1 calc R U . . .
H17C H -0.2963 0.1645 0.5038 0.092 Uiso 1 1 calc R U . . .
Cl2 Cl 0.47393(9) 0.11491(4) 0.41556(4) 0.0363(2) Uani 1 1 d . . . . .
O17 O 0.2487(3) 0.24254(10) 0.61953(14) 0.0450(7) Uani 1 1 d D . . . .
H17 H 0.1717 0.2391 0.6075 0.068 Uiso 1 1 d DR U . A .
C28 C -0.2530(3) 0.00278(15) 0.6088(2) 0.0377(9) Uani 1 1 d . . . . .
H28A H -0.2988 0.0324 0.6019 0.057 Uiso 1 1 calc R U . . .
H28B H -0.2298 -0.0047 0.6544 0.057 Uiso 1 1 calc R U . . .
H28C H -0.3010 -0.0233 0.5856 0.057 Uiso 1 1 calc R U . . .
C20 C 0.2513(3) 0.14443(13) 0.52387(17) 0.0293(8) Uani 1 1 d . . . . .
H20 H 0.1873 0.1655 0.5222 0.035 Uiso 1 1 calc R U . . .
C44 C 0.2953(6) 0.2885(3) 0.6131(4) 0.0599(13) Uani 0.702(8) 1 d D U P A 1
H44 H 0.2844 0.3076 0.6500 0.072 Uiso 0.702(8) 1 calc R U P A 1
C43 C 0.4253(6) 0.2813(3) 0.6245(4) 0.0599(13) Uani 0.702(8) 1 d D U P A 1
H43A H 0.4544 0.2618 0.6628 0.090 Uiso 0.702(8) 1 calc R U P A 1
H43B H 0.4416 0.2651 0.5878 0.090 Uiso 0.702(8) 1 calc R U P A 1
H43C H 0.4649 0.3123 0.6305 0.090 Uiso 0.702(8) 1 calc R U P A 1
C45 C 0.2500(7) 0.3156(3) 0.5598(4) 0.0599(13) Uani 0.702(8) 1 d D U P A 1
H45A H 0.2926 0.3460 0.5635 0.090 Uiso 0.702(8) 1 calc R U P A 1
H45B H 0.2586 0.2985 0.5220 0.090 Uiso 0.702(8) 1 calc R U P A 1
H45C H 0.1664 0.3218 0.5559 0.090 Uiso 0.702(8) 1 calc R U P A 1
C44A C 0.3081(12) 0.2689(6) 0.5793(10) 0.0599(13) Uani 0.298(8) 1 d D U P A 2
H44A H 0.2946 0.2445 0.5447 0.072 Uiso 0.298(8) 1 calc R U P A 2
C43A C 0.4359(13) 0.2605(7) 0.6025(10) 0.0599(13) Uani 0.298(8) 1 d D U P A 2
H43D H 0.4498 0.2301 0.6253 0.090 Uiso 0.298(8) 1 calc R U P A 2
H43E H 0.4710 0.2595 0.5662 0.090 Uiso 0.298(8) 1 calc R U P A 2
H43F H 0.4719 0.2864 0.6313 0.090 Uiso 0.298(8) 1 calc R U P A 2
C45A C 0.2224(15) 0.3018(7) 0.5450(8) 0.0599(13) Uani 0.298(8) 1 d D U P A 2
H45D H 0.2568 0.3210 0.5166 0.090 Uiso 0.298(8) 1 calc R U P A 2
H45E H 0.1542 0.2843 0.5197 0.090 Uiso 0.298(8) 1 calc R U P A 2
H45F H 0.1973 0.3228 0.5751 0.090 Uiso 0.298(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl3 C36 1.789(5) . ?
Cl3A C36 1.744(8) . ?
Sb3 O16 1.951(2) . ?
Sb3 O13 1.953(2) . ?
Sb3 O6 1.953(2) . ?
Sb3 O10 1.983(2) . ?
Sb3 C33 2.112(3) . ?
Sb3 O1 2.176(2) . ?
Sb2 O11 1.946(2) . ?
Sb2 O12 1.953(2) . ?
Sb2 O8 1.978(2) . ?
Sb2 O2 2.082(2) . ?
Sb2 O1 2.110(2) . ?
Sb2 C19 2.117(3) . ?
Sb1 O3 1.939(2) . ?
Sb1 O15 1.960(2) . ?
Sb1 O5 1.988(2) . ?
Sb1 O2 2.087(2) . ?
Sb1 O1 2.094(2) . ?
Sb1 C1 2.121(3) . ?
Si6 O16 1.620(2) . ?
Si6 O15 1.628(2) . ?
Si6 O14 1.646(2) . ?
Si6 C39 1.860(4) . ?
Si2 O5 1.626(2) . ?
Si2 O4 1.631(2) . ?
Si2 O7 1.637(2) . ?
Si2 C11 1.868(3) . ?
Cl1 C4 1.772(4) . ?
Si1 O6 1.621(2) . ?
Si1 O3 1.635(2) . ?
Si1 O4 1.639(2) . ?
Si1 C7 1.871(3) . ?
Si3 O8 1.618(2) . ?
Si3 O7 1.633(2) . ?
Si3 O9 1.639(2) . ?
Si3 C15 1.866(4) . ?
Si5 O13 1.626(2) . ?
Si5 O12 1.629(2) . ?
Si5 O14 1.645(2) . ?
Si5 C29 1.866(3) . ?
Si4 O11 1.626(2) . ?
Si4 O10 1.637(2) . ?
Si4 O9 1.644(2) . ?
Si4 C25 1.868(3) . ?
C2 C3 1.389(5) . ?
C2 C1 1.397(5) . ?
C1 C6 1.383(5) . ?
C19 C24 1.389(5) . ?
C19 C20 1.393(5) . ?
C33 C34 1.378(5) . ?
C33 C38 1.393(5) . ?
C39 C42 1.531(5) . ?
C39 C41 1.537(5) . ?
C39 C40 1.539(5) . ?
C22 C23 1.372(6) . ?
C22 C21 1.374(6) . ?
C22 Cl2 1.776(4) . ?
C25 C26 1.529(5) . ?
C25 C27 1.534(5) . ?
C25 C28 1.541(5) . ?
C6 C5 1.395(5) . ?
C16 C15 1.533(5) . ?
C36 C35 1.366(6) . ?
C36 C37 1.376(6) . ?
C18 C15 1.532(5) . ?
C15 C17 1.533(6) . ?
C5 C4 1.379(5) . ?
C24 C23 1.399(5) . ?
C3 C4 1.369(5) . ?
C37 C38 1.390(6) . ?
C7 C8 1.530(5) . ?
C7 C9 1.534(5) . ?
C7 C10 1.536(5) . ?
C11 C14 1.522(5) . ?
C11 C12 1.533(5) . ?
C11 C13 1.540(5) . ?
N1 C50 1.329(6) . ?
N1 C46 1.333(5) . ?
C47 C46 1.364(5) . ?
C47 C48 1.373(6) . ?
C29 C30 1.536(5) . ?
C29 C32 1.539(5) . ?
C29 C31 1.541(5) . ?
C21 C20 1.396(5) . ?
C49 C50 1.378(6) . ?
C49 C48 1.381(6) . ?
C34 C35 1.390(6) . ?
O17 C44 1.421(7) . ?
O17 C44A 1.454(13) . ?
C44 C45 1.373(9) . ?
C44 C43 1.497(8) . ?
C44A C45A 1.427(15) . ?
C44A C43A 1.476(14) . ?

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
O16 Sb3 O13 91.80(9) . . ?
O16 Sb3 O6 89.99(9) . . ?
O13 Sb3 O6 174.05(9) . . ?
O16 Sb3 O10 172.42(9) . . ?
O13 Sb3 O10 89.68(9) . . ?
O6 Sb3 O10 87.82(9) . . ?
O16 Sb3 C33 95.53(11) . . ?
O13 Sb3 C33 94.33(11) . . ?
O6 Sb3 C33 91.14(11) . . ?
O10 Sb3 C33 91.77(11) . . ?
O16 Sb3 O1 87.88(9) . . ?
O13 Sb3 O1 87.39(9) . . ?
O6 Sb3 O1 87.01(8) . . ?
O10 Sb3 O1 84.76(9) . . ?
C33 Sb3 O1 176.13(11) . . ?
O11 Sb2 O12 92.82(9) . . ?
O11 Sb2 O8 89.47(9) . . ?
O12 Sb2 O8 176.60(9) . . ?
O11 Sb2 O2 165.07(9) . . ?
O12 Sb2 O2 90.77(10) . . ?
O8 Sb2 O2 86.38(9) . . ?
O11 Sb2 O1 91.94(9) . . ?
O12 Sb2 O1 88.01(9) . . ?
O8 Sb2 O1 89.41(9) . . ?
O2 Sb2 O1 73.70(9) . . ?
O11 Sb2 C19 102.71(11) . . ?
O12 Sb2 C19 89.93(11) . . ?
O8 Sb2 C19 92.01(11) . . ?
O2 Sb2 C19 91.77(11) . . ?
O1 Sb2 C19 165.29(11) . . ?
O3 Sb1 O15 93.83(9) . . ?
O3 Sb1 O5 89.42(9) . . ?
O15 Sb1 O5 176.22(9) . . ?
O3 Sb1 O2 166.29(9) . . ?
O15 Sb1 O2 88.88(9) . . ?
O5 Sb1 O2 87.52(9) . . ?
O3 Sb1 O1 92.78(9) . . ?
O15 Sb1 O1 87.09(9) . . ?
O5 Sb1 O1 90.83(9) . . ?
O2 Sb1 O1 73.91(9) . . ?
O3 Sb1 C1 104.78(11) . . ?
O15 Sb1 C1 89.70(11) . . ?
O5 Sb1 C1 91.35(11) . . ?
O2 Sb1 C1 88.66(11) . . ?
O1 Sb1 C1 162.32(10) . . ?
O16 Si6 O15 109.62(12) . . ?
O16 Si6 O14 108.86(12) . . ?
O15 Si6 O14 107.82(12) . . ?
O16 Si6 C39 109.91(15) . . ?
O15 Si6 C39 110.99(15) . . ?
O14 Si6 C39 109.59(14) . . ?
O5 Si2 O4 110.22(12) . . ?
O5 Si2 O7 109.27(12) . . ?
O4 Si2 O7 108.61(12) . . ?
O5 Si2 C11 112.32(14) . . ?
O4 Si2 C11 108.14(14) . . ?
O7 Si2 C11 108.19(15) . . ?
O6 Si1 O3 111.28(12) . . ?
O6 Si1 O4 107.00(12) . . ?
O3 Si1 O4 108.56(12) . . ?
O6 Si1 C7 109.13(14) . . ?
O3 Si1 C7 110.68(14) . . ?
O4 Si1 C7 110.11(14) . . ?
O8 Si3 O7 109.74(12) . . ?
O8 Si3 O9 110.21(12) . . ?
O7 Si3 O9 107.12(12) . . ?
O8 Si3 C15 110.95(15) . . ?
O7 Si3 C15 109.21(15) . . ?
O9 Si3 C15 109.54(15) . . ?
O13 Si5 O12 109.74(12) . . ?
O13 Si5 O14 109.36(12) . . ?
O12 Si5 O14 107.02(12) . . ?
O13 Si5 C29 108.67(14) . . ?
O12 Si5 C29 112.13(14) . . ?
O14 Si5 C29 109.90(14) . . ?
O11 Si4 O10 111.18(12) . . ?
O11 Si4 O9 109.30(12) . . ?
O10 Si4 O9 104.88(12) . . ?
O11 Si4 C25 112.04(14) . . ?
O10 Si4 C25 109.44(14) . . ?
O9 Si4 C25 109.76(14) . . ?
Si3 O8 Sb2 134.17(13) . . ?
Si3 O9 Si4 129.84(15) . . ?
C3 C2 C1 121.3(3) . . ?
C6 C1 C2 118.0(3) . . ?
C6 C1 Sb1 121.8(3) . . ?
C2 C1 Sb1 119.8(2) . . ?
C24 C19 C20 118.8(3) . . ?
C24 C19 Sb2 120.6(3) . . ?
C20 C19 Sb2 120.6(3) . . ?
C34 C33 C38 118.5(3) . . ?
C34 C33 Sb3 121.4(3) . . ?
C38 C33 Sb3 120.1(3) . . ?
C42 C39 C41 109.7(3) . . ?
C42 C39 C40 109.2(3) . . ?
C41 C39 C40 109.1(3) . . ?
C42 C39 Si6 109.6(2) . . ?
C41 C39 Si6 111.0(3) . . ?
C40 C39 Si6 108.2(3) . . ?
Si3 O7 Si2 138.01(15) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 Cl2 119.4(3) . . ?
C21 C22 Cl2 119.7(3) . . ?
C26 C25 C27 109.5(3) . . ?
C26 C25 C28 109.3(3) . . ?
C27 C25 C28 109.0(3) . . ?
C26 C25 Si4 110.4(2) . . ?
C27 C25 Si4 109.3(2) . . ?
C28 C25 Si4 109.2(2) . . ?
C1 C6 C5 121.2(3) . . ?
C35 C36 C37 121.1(4) . . ?
C35 C36 Cl3A 117.0(4) . . ?
C37 C36 Cl3A 121.3(4) . . ?
C35 C36 Cl3 120.9(3) . . ?
C37 C36 Cl3 117.8(3) . . ?
C18 C15 C17 109.9(4) . . ?
C18 C15 C16 108.2(3) . . ?
C17 C15 C16 109.5(4) . . ?
C18 C15 Si3 109.6(3) . . ?
C17 C15 Si3 109.2(3) . . ?
C16 C15 Si3 110.4(3) . . ?
C4 C5 C6 119.1(3) . . ?
C19 C24 C23 120.4(3) . . ?
C4 C3 C2 119.2(3) . . ?
C36 C37 C38 119.2(4) . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 Cl1 118.6(3) . . ?
C5 C4 Cl1 120.2(3) . . ?
C37 C38 C33 120.7(4) . . ?
Si4 O11 Sb2 125.82(13) . . ?
Si1 O3 Sb1 125.31(13) . . ?
Si6 O15 Sb1 130.55(13) . . ?
Si4 O10 Sb3 133.43(13) . . ?
Sb2 O2 Sb1 106.61(10) . . ?
Si5 O12 Sb2 130.12(13) . . ?
Si6 O16 Sb3 127.23(13) . . ?
Si2 O4 Si1 130.88(15) . . ?
Si2 O5 Sb1 132.56(13) . . ?
Sb1 O1 Sb2 105.31(9) . . ?
Sb1 O1 Sb3 124.84(10) . . ?
Sb2 O1 Sb3 125.58(10) . . ?
Si1 O6 Sb3 133.36(13) . . ?
Si5 O14 Si6 124.78(14) . . ?
Si5 O13 Sb3 127.28(13) . . ?
C8 C7 C9 109.4(3) . . ?
C8 C7 C10 109.8(3) . . ?
C9 C7 C10 108.7(3) . . ?
C8 C7 Si1 108.8(2) . . ?
C9 C7 Si1 111.3(2) . . ?
C10 C7 Si1 108.8(2) . . ?
C14 C11 C12 109.0(3) . . ?
C14 C11 C13 109.9(3) . . ?
C12 C11 C13 108.2(3) . . ?
C14 C11 Si2 110.8(2) . . ?
C12 C11 Si2 110.7(3) . . ?
C13 C11 Si2 108.1(2) . . ?
C50 N1 C46 123.0(3) . . ?
C46 C47 C48 118.7(4) . . ?
C30 C29 C32 109.3(3) . . ?
C30 C29 C31 109.1(3) . . ?
C32 C29 C31 109.3(3) . . ?
C30 C29 Si5 109.3(2) . . ?
C32 C29 Si5 111.4(2) . . ?
C31 C29 Si5 108.5(2) . . ?
C22 C21 C20 119.5(4) . . ?
C50 C49 C48 118.8(4) . . ?
N1 C46 C47 120.0(4) . . ?
C47 C48 C49 120.4(4) . . ?
C33 C34 C35 121.0(4) . . ?
N1 C50 C49 119.1(4) . . ?
C22 C23 C24 119.8(4) . . ?
C36 C35 C34 119.5(4) . . ?
C19 C20 C21 120.6(3) . . ?
C45 C44 O17 120.7(6) . . ?
C45 C44 C43 111.8(7) . . ?
O17 C44 C43 105.4(5) . . ?
C45A C44A O17 105.1(12) . . ?
C45A C44A C43A 143.2(14) . . ?
O17 C44A C43A 108.6(11) . . ?

_refine_diff_density_max         1.645
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1059804'
_audit_update_record             
;
2016-03-05 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H81 Br2.99 N O17 Sb3 Si6'
_chemical_formula_sum            'C50 H81 Br2.99 N O17 Sb3 Si6'
_chemical_formula_weight         1740.87

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   11.741(10)
_cell_length_b                   28.21(2)
_cell_length_c                   21.863(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.994(14)
_cell_angle_gamma                90
_cell_volume                     6993(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7195
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.99

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             3463
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.021
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  0.7320
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66654
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_av_R_equivalents  0.1321
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.205
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12334
_reflns_number_gt                9496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+29.8230P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12334
_refine_ls_number_parameters     727
_refine_ls_number_restraints     726
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1414
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.295
_refine_ls_shift/su_mean         0.007

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
Br3 Br 0.6022(9) 0.5869(3) 0.4301(5) 0.148(5) Uani 0.5 1 d D . P A 2
Br3B Br 0.6520(8) 0.5710(3) 0.4233(5) 0.137(4) Uani 0.5 1 d D . P B 1
Sb1 Sb 0.02610(4) 0.31438(2) 0.26720(2) 0.01542(14) Uani 1 1 d . U . . .
Sb2 Sb -0.06013(4) 0.38922(2) 0.14600(2) 0.01643(14) Uani 1 1 d . U . . .
Sb3 Sb 0.19695(5) 0.42863(2) 0.28119(3) 0.01991(15) Uani 1 1 d D U . . .
Br1 Br -0.33327(9) 0.13681(4) 0.30706(5) 0.0412(3) Uani 1 1 d . U . . .
Br2 Br -0.56773(9) 0.39375(5) -0.08796(5) 0.0614(4) Uani 1 1 d . U . . .
Si1 Si 0.30405(19) 0.32222(8) 0.31722(11) 0.0232(5) Uani 1 1 d . U . . .
Si2 Si 0.2182(2) 0.27065(8) 0.19515(11) 0.0232(5) Uani 1 1 d . U . . .
Si3 Si 0.1369(2) 0.33845(8) 0.08383(11) 0.0218(5) Uani 1 1 d . U . . .
Si4 Si 0.17069(19) 0.43819(8) 0.12632(11) 0.0200(5) Uani 1 1 d . U . . .
Si5 Si -0.0651(2) 0.46981(8) 0.25057(11) 0.0247(5) Uani 1 1 d . U . . .
Si6 Si 0.0042(2) 0.40455(8) 0.35617(11) 0.0255(6) Uani 1 1 d . U . . .
C2 C -0.1682(8) 0.2653(3) 0.3141(4) 0.034(2) Uani 1 1 d . U . . .
H2 H -0.1803 0.2964 0.3280 0.041 Uiso 1 1 calc R U . . .
C19 C -0.2202(7) 0.3897(3) 0.0736(4) 0.0226(17) Uani 1 1 d . U . . .
C1 C -0.0736(7) 0.2568(3) 0.2886(4) 0.0217(17) Uani 1 1 d . U . . .
C4 C -0.2243(7) 0.1847(3) 0.3018(4) 0.0244(18) Uani 1 1 d . U . . .
C21 C -0.3440(8) 0.3579(4) -0.0232(4) 0.040(2) Uani 1 1 d . U . . .
H21 H -0.3563 0.3358 -0.0571 0.048 Uiso 1 1 calc R U . . .
C3 C -0.2444(8) 0.2298(3) 0.3196(4) 0.031(2) Uani 1 1 d . U . . .
H3 H -0.3107 0.2365 0.3356 0.038 Uiso 1 1 calc R U . . .
C24 C -0.3089(7) 0.4219(3) 0.0758(4) 0.032(2) Uani 1 1 d . U . . .
H24 H -0.2982 0.4434 0.1103 0.039 Uiso 1 1 calc R U . . .
C5 C -0.1290(8) 0.1748(3) 0.2796(4) 0.032(2) Uani 1 1 d . U . . .
H5 H -0.1143 0.1431 0.2689 0.039 Uiso 1 1 calc R U . . .
C6 C -0.0535(8) 0.2109(3) 0.2727(4) 0.029(2) Uani 1 1 d . U . . .
H6 H 0.0128 0.2039 0.2569 0.035 Uiso 1 1 calc R U . . .
C22 C -0.4271(8) 0.3902(4) -0.0208(4) 0.035(2) Uani 1 1 d . U . . .
C15 C 0.1172(9) 0.3197(3) -0.0005(4) 0.040(2) Uani 1 1 d . U . . .
C26 C 0.1832(9) 0.4828(3) 0.0146(4) 0.040(2) Uani 1 1 d . U . . .
H26A H 0.0976 0.4787 -0.0003 0.060 Uiso 1 1 calc R U . . .
H26B H 0.2228 0.4545 0.0041 0.060 Uiso 1 1 calc R U . . .
H26C H 0.2071 0.5106 -0.0060 0.060 Uiso 1 1 calc R U . . .
C11 C 0.2601(8) 0.2087(3) 0.1847(5) 0.035(2) Uani 1 1 d . U . . .
C14 C 0.1670(11) 0.1836(4) 0.1353(5) 0.058(3) Uani 1 1 d . U . . .
H14A H 0.1919 0.1508 0.1312 0.087 Uiso 1 1 calc R U . . .
H14B H 0.1555 0.1999 0.0947 0.087 Uiso 1 1 calc R U . . .
H14C H 0.0928 0.1835 0.1480 0.087 Uiso 1 1 calc R U . . .
C12 C 0.2823(9) 0.1808(3) 0.2466(5) 0.042(2) Uani 1 1 d . U . . .
H12A H 0.2089 0.1785 0.2598 0.063 Uiso 1 1 calc R U . . .
H12B H 0.3422 0.1971 0.2795 0.063 Uiso 1 1 calc R U . . .
H12C H 0.3102 0.1489 0.2402 0.063 Uiso 1 1 calc R U . . .
C18 C 0.0548(10) 0.3587(4) -0.0447(5) 0.052(3) Uani 1 1 d . U . . .
H18A H 0.0372 0.3474 -0.0886 0.078 Uiso 1 1 calc R U . . .
H18B H 0.1058 0.3867 -0.0399 0.078 Uiso 1 1 calc R U . . .
H18C H -0.0189 0.3670 -0.0341 0.078 Uiso 1 1 calc R U . . .
C20 C -0.2397(8) 0.3574(3) 0.0247(4) 0.031(2) Uani 1 1 d . U . . .
H20 H -0.1809 0.3345 0.0237 0.038 Uiso 1 1 calc R U . . .
C23 C -0.4129(8) 0.4228(4) 0.0278(4) 0.042(2) Uani 1 1 d . U . . .
H23 H -0.4729 0.4452 0.0284 0.050 Uiso 1 1 calc R U . . .
C16 C 0.0444(10) 0.2748(3) -0.0139(4) 0.046(3) Uani 1 1 d . U . . .
H16A H -0.0353 0.2812 -0.0099 0.069 Uiso 1 1 calc R U . . .
H16B H 0.0813 0.2502 0.0164 0.069 Uiso 1 1 calc R U . . .
H16C H 0.0403 0.2640 -0.0570 0.069 Uiso 1 1 calc R U . . .
O8 O 0.0105(5) 0.34284(18) 0.1001(2) 0.0198(12) Uani 1 1 d . U . . .
O3 O 0.1754(4) 0.30933(18) 0.3294(2) 0.0180(12) Uani 1 1 d . U . . .
O2 O -0.1141 0.3308 0.1898 0.0196(12) Uani 1 1 d . U . . .
H2A H -0.1237 0.3069 0.1653 0.029 Uiso 1 1 d R U . . .
O15 O -0.0434(5) 0.35557(19) 0.3201(2) 0.0222(12) Uani 1 1 d . U . . .
O1 O 0.0753(4) 0.37616(17) 0.2285(2) 0.0146(11) Uani 1 1 d . U . . .
O5 O 0.0877(4) 0.27479(17) 0.2082(2) 0.0178(11) Uani 1 1 d . U . . .
O6 O 0.3122(4) 0.37782(19) 0.3025(3) 0.0231(13) Uani 1 1 d . U . . .
O9 O 0.2064(5) 0.38900(19) 0.0966(3) 0.0223(12) Uani 1 1 d . U . . .
O12 O -0.1286(5) 0.43286(19) 0.1959(2) 0.0212(12) Uani 1 1 d . U . . .
O13 O 0.0736(5) 0.47507(18) 0.2524(2) 0.0208(12) Uani 1 1 d . U . . .
O10 O 0.2447(4) 0.43750(18) 0.2011(2) 0.0196(12) Uani 1 1 d . U . . .
O11 O 0.0305(4) 0.43900(18) 0.1191(2) 0.0180(12) Uani 1 1 d . U . . .
O4 O 0.3168(4) 0.29340(19) 0.2545(3) 0.0220(12) Uani 1 1 d . U . . .
O7 O 0.2194(5) 0.29986(18) 0.1311(3) 0.0219(12) Uani 1 1 d . U . . .
O16 O 0.1394(5) 0.41285(19) 0.3549(2) 0.0243(13) Uani 1 1 d . U . . .
O14 O -0.0767(5) 0.44778(19) 0.3181(3) 0.0268(13) Uani 1 1 d . U . . .
C39 C -0.0118(10) 0.4022(4) 0.4384(4) 0.046(2) Uani 1 1 d . U . . .
N1 N 0.4532(7) 0.3940(4) 0.2119(5) 0.058(2) Uani 1 1 d . U . . .
H1 H 0.3782 0.4019 0.2013 0.069 Uiso 1 1 calc R U . . .
C9 C 0.4428(8) 0.2527(3) 0.3927(5) 0.038(2) Uani 1 1 d . U . . .
H9A H 0.4714 0.2414 0.3570 0.057 Uiso 1 1 calc R U . . .
H9B H 0.3675 0.2373 0.3918 0.057 Uiso 1 1 calc R U . . .
H9C H 0.5006 0.2449 0.4325 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2179(8) 0.4900(3) 0.0867(4) 0.0287(19) Uani 1 1 d . U . . .
C30 C -0.1244(9) 0.5498(4) 0.1755(5) 0.045(3) Uani 1 1 d . U . . .
H30A H -0.1729 0.5310 0.1408 0.067 Uiso 1 1 calc R U . . .
H30B H -0.0420 0.5489 0.1735 0.067 Uiso 1 1 calc R U . . .
H30C H -0.1524 0.5827 0.1718 0.067 Uiso 1 1 calc R U . . .
C28 C 0.1611(8) 0.5345(3) 0.1032(5) 0.038(2) Uani 1 1 d . U . . .
H28A H 0.1898 0.5620 0.0841 0.057 Uiso 1 1 calc R U . . .
H28B H 0.1813 0.5384 0.1493 0.057 Uiso 1 1 calc R U . . .
H28C H 0.0753 0.5322 0.0869 0.057 Uiso 1 1 calc R U . . .
C49 C 0.6433(9) 0.4105(4) 0.2694(5) 0.050(3) Uani 1 1 d . U . . .
H49 H 0.6977 0.4294 0.2992 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3935(8) 0.3239(4) 0.4474(4) 0.043(2) Uani 1 1 d . U . . .
H8A H 0.3237 0.3071 0.4527 0.065 Uiso 1 1 calc R U . . .
H8B H 0.3767 0.3579 0.4429 0.065 Uiso 1 1 calc R U . . .
H8C H 0.4597 0.3184 0.4846 0.065 Uiso 1 1 calc R U . . .
C46 C 0.4857(9) 0.3564(5) 0.1856(6) 0.060(3) Uani 1 1 d . U . . .
H46 H 0.4292 0.3374 0.1572 0.073 Uiso 1 1 calc R U . . .
C32 C -0.2635(9) 0.5278(3) 0.2385(5) 0.045(3) Uani 1 1 d . U . . .
H32A H -0.2974 0.5597 0.2309 0.067 Uiso 1 1 calc R U . . .
H32B H -0.2704 0.5163 0.2797 0.067 Uiso 1 1 calc R U . . .
H32C H -0.3061 0.5064 0.2051 0.067 Uiso 1 1 calc R U . . .
C7 C 0.4257(8) 0.3055(3) 0.3878(4) 0.0322(19) Uani 1 1 d . U . . .
C29 C -0.1336(8) 0.5295(3) 0.2383(4) 0.034(2) Uani 1 1 d . U . . .
C42 C 0.0539(11) 0.3597(4) 0.4723(5) 0.062(3) Uani 1 1 d . U . . .
H42A H 0.0486 0.3594 0.5163 0.093 Uiso 1 1 calc R U . . .
H42B H 0.1368 0.3615 0.4715 0.093 Uiso 1 1 calc R U . . .
H42C H 0.0187 0.3306 0.4510 0.093 Uiso 1 1 calc R U . . .
C10 C 0.5392(8) 0.3285(3) 0.3807(5) 0.044(3) Uani 1 1 d . U . . .
H10A H 0.6041 0.3206 0.4175 0.066 Uiso 1 1 calc R U . . .
H10B H 0.5290 0.3630 0.3778 0.066 Uiso 1 1 calc R U . . .
H10C H 0.5574 0.3167 0.3422 0.066 Uiso 1 1 calc R U . . .
C27 C 0.3537(8) 0.4957(4) 0.1102(5) 0.042(2) Uani 1 1 d . U . . .
H27A H 0.3786 0.5236 0.0904 0.063 Uiso 1 1 calc R U . . .
H27B H 0.3921 0.4674 0.0989 0.063 Uiso 1 1 calc R U . . .
H27C H 0.3762 0.4996 0.1563 0.063 Uiso 1 1 calc R U . . .
C48 C 0.6806(9) 0.3726(4) 0.2420(6) 0.054(3) Uani 1 1 d . U . . .
H48 H 0.7623 0.3653 0.2523 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3777(10) 0.2086(4) 0.1649(6) 0.065(3) Uani 1 1 d . U . . .
H13A H 0.4020 0.1759 0.1604 0.098 Uiso 1 1 calc R U . . .
H13B H 0.4386 0.2248 0.1973 0.098 Uiso 1 1 calc R U . . .
H13C H 0.3667 0.2252 0.1244 0.098 Uiso 1 1 calc R U . . .
C50 C 0.5283(9) 0.4208(5) 0.2537(6) 0.061(3) Uani 1 1 d . U . . .
H50 H 0.5003 0.4472 0.2724 0.073 Uiso 1 1 calc R U . . .
C31 C -0.0674(10) 0.5620(3) 0.2918(5) 0.051(3) Uani 1 1 d . U . . .
H31A H 0.0155 0.5641 0.2910 0.076 Uiso 1 1 calc R U . . .
H31B H -0.0724 0.5489 0.3326 0.076 Uiso 1 1 calc R U . . .
H31C H -0.1030 0.5936 0.2861 0.076 Uiso 1 1 calc R U . . .
C47 C 0.6037(9) 0.3450(5) 0.2004(6) 0.061(3) Uani 1 1 d . U . . .
H47 H 0.6306 0.3184 0.1815 0.074 Uiso 1 1 calc R U . . .
C40 C 0.0460(14) 0.4467(4) 0.4735(5) 0.085(4) Uani 1 1 d . U . . .
H40A H 0.0091 0.4750 0.4509 0.128 Uiso 1 1 calc R U . . .
H40B H 0.1304 0.4467 0.4755 0.128 Uiso 1 1 calc R U . . .
H40C H 0.0355 0.4468 0.5165 0.128 Uiso 1 1 calc R U . . .
C41 C -0.1381(12) 0.4016(5) 0.4399(6) 0.080(4) Uani 1 1 d . U . . .
H41A H -0.1761 0.3729 0.4188 0.121 Uiso 1 1 calc R U . . .
H41B H -0.1782 0.4296 0.4180 0.121 Uiso 1 1 calc R U . . .
H41C H -0.1429 0.4018 0.4840 0.121 Uiso 1 1 calc R U . . .
O17 O -0.1447(6) 0.2584(2) 0.1148(3) 0.0453(18) Uani 1 1 d D . . . .
H17 H -0.0899 0.2485 0.1449 0.068 Uiso 0.4 1 calc R U P C 1
H17D H -0.0807 0.2570 0.1430 0.068 Uiso 0.6 1 calc R U P D 2
C44A C -0.230(2) 0.2234(8) 0.0969(18) 0.074(5) Uiso 0.4 1 d D . P E 1
H44A H -0.2259 0.2170 0.1424 0.089 Uiso 0.4 1 calc R U P E 1
C43A C -0.350(2) 0.2432(10) 0.0872(14) 0.054(4) Uiso 0.4 1 d D . P E 1
H43A H -0.4079 0.2178 0.0746 0.081 Uiso 0.4 1 calc R U P E 1
H43B H -0.3575 0.2576 0.1267 0.081 Uiso 0.4 1 calc R U P E 1
H43C H -0.3631 0.2674 0.0539 0.081 Uiso 0.4 1 calc R U P E 1
C45B C -0.215(2) 0.2001(8) 0.0418(9) 0.078(6) Uiso 0.6 1 d D . P E 2
H45A H -0.2539 0.1692 0.0339 0.117 Uiso 0.6 1 calc R U P E 2
H45B H -0.2626 0.2239 0.0138 0.117 Uiso 0.6 1 calc R U P E 2
H45C H -0.1370 0.1981 0.0333 0.117 Uiso 0.6 1 calc R U P E 2
C44B C -0.2010(18) 0.2141(7) 0.1093(10) 0.074(5) Uiso 0.6 1 d D . P E 2
H44B H -0.1515 0.1905 0.1387 0.089 Uiso 0.6 1 calc R U P E 2
C43B C -0.3165(15) 0.2210(7) 0.1246(9) 0.054(4) Uiso 0.6 1 d D . P E 2
H43D H -0.3582 0.1907 0.1211 0.081 Uiso 0.6 1 calc R U P E 2
H43E H -0.3032 0.2333 0.1678 0.081 Uiso 0.6 1 calc R U P E 2
H43F H -0.3642 0.2438 0.0947 0.081 Uiso 0.6 1 calc R U P E 2
C45A C -0.204(3) 0.1732(9) 0.0877(17) 0.078(6) Uiso 0.4 1 d D . P E 1
H45D H -0.2779 0.1553 0.0751 0.117 Uiso 0.4 1 calc R U P E 1
H45E H -0.1620 0.1706 0.0544 0.117 Uiso 0.4 1 calc R U P E 1
H45F H -0.1546 0.1602 0.1273 0.117 Uiso 0.4 1 calc R U P E 1
C17 C 0.2381(11) 0.3109(5) -0.0121(6) 0.067(3) Uani 1 1 d . U . . .
H17A H 0.2774 0.2850 0.0151 0.101 Uiso 1 1 calc R U . . .
H17B H 0.2859 0.3398 -0.0022 0.101 Uiso 1 1 calc R U . . .
H17C H 0.2287 0.3025 -0.0566 0.101 Uiso 1 1 calc R U . . .
C33B C 0.3111(14) 0.4801(5) 0.3329(7) 0.022(3) Uiso 0.5 1 d D . P A 2
C38B C 0.3927(14) 0.4701(6) 0.3899(7) 0.024(3) Uiso 0.5 1 d D . P A 2
H38B H 0.3880 0.4403 0.4094 0.029 Uiso 0.5 1 calc R U P A 2
C34B C 0.3167(15) 0.5245(5) 0.3072(8) 0.025(3) Uiso 0.5 1 d D . P A 2
H34B H 0.2621 0.5326 0.2683 0.030 Uiso 0.5 1 calc R U P A 2
C37B C 0.4795(16) 0.5010(6) 0.4194(9) 0.035(4) Uiso 0.5 1 d D . P A 2
H37B H 0.5368 0.4927 0.4571 0.042 Uiso 0.5 1 calc R U P A 2
C35 C 0.4475(15) 0.5479(7) 0.3292(8) 0.036(4) Uiso 0.5 1 d D . P B 1
H35 H 0.4564 0.5785 0.3128 0.043 Uiso 0.5 1 calc R U P B 1
C35A C 0.3997(16) 0.5573(7) 0.3366(8) 0.036(4) Uiso 0.5 1 d D . P A 2
H35A H 0.4015 0.5880 0.3190 0.043 Uiso 0.5 1 calc R U P A 2
C36 C 0.5264(16) 0.5315(6) 0.3821(8) 0.040(4) Uiso 0.5 1 d D . P B 1
C36A C 0.4796(16) 0.5447(6) 0.3916(8) 0.040(4) Uiso 0.5 1 d D . P A 2
C38A C 0.4188(13) 0.4607(6) 0.3785(7) 0.024(3) Uiso 0.5 1 d D . P B 1
H38A H 0.4100 0.4304 0.3958 0.029 Uiso 0.5 1 calc R U P B 1
C37A C 0.5132(16) 0.4884(6) 0.4076(9) 0.035(4) Uiso 0.5 1 d D . P B 1
H37A H 0.5685 0.4777 0.4449 0.042 Uiso 0.5 1 calc R U P B 1
C34A C 0.3549(15) 0.5193(5) 0.3000(8) 0.025(3) Uiso 0.5 1 d D . P B 1
H34A H 0.3021 0.5299 0.2618 0.030 Uiso 0.5 1 calc R U P B 1
C33A C 0.3355(13) 0.4755(5) 0.3244(7) 0.022(3) Uiso 0.5 1 d D . P B 1


_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
Br3 C36A 1.890(15) . ?
Br3B C36 1.881(15) . ?
Sb1 O3 1.926(5) . ?
Sb1 O15 1.960(5) . ?
Sb1 O5 1.979(5) . ?
Sb1 O1 2.083(5) . ?
Sb1 O2 2.0852(13) . ?
Sb1 C1 2.123(8) . ?
Sb2 O11 1.943(5) . ?
Sb2 O12 1.950(5) . ?
Sb2 O8 1.959(5) . ?
Sb2 O2 2.0844(13) . ?
Sb2 O1 2.106(5) . ?
Sb2 C19 2.121(8) . ?
Sb3 O13 1.933(5) . ?
Sb3 O6 1.943(5) . ?
Sb3 O16 1.953(6) . ?
Sb3 O10 1.988(5) . ?
Sb3 C33B 2.098(13) . ?
Sb3 C33A 2.118(13) . ?
Sb3 O1 2.169(5) . ?
Br1 C4 1.885(8) . ?
Br2 C22 1.908(9) . ?
Si1 O6 1.609(6) . ?
Si1 O4 1.634(6) . ?
Si1 O3 1.641(6) . ?
Si1 C7 1.872(9) . ?
Si2 O7 1.628(6) . ?
Si2 O4 1.630(6) . ?
Si2 O5 1.633(6) . ?
Si2 C11 1.845(9) . ?
Si3 O8 1.618(6) . ?
Si3 O9 1.631(6) . ?
Si3 O7 1.635(6) . ?
Si3 C15 1.874(9) . ?
Si4 O11 1.612(6) . ?
Si4 O9 1.632(6) . ?
Si4 O10 1.640(6) . ?
Si4 C25 1.856(9) . ?
Si5 O12 1.616(6) . ?
Si5 O13 1.625(6) . ?
Si5 O14 1.640(6) . ?
Si5 C29 1.854(9) . ?
Si6 O16 1.612(6) . ?
Si6 O15 1.617(6) . ?
Si6 O14 1.635(6) . ?
Si6 C39 1.856(10) . ?
C2 C3 1.369(12) . ?
C2 C1 1.386(11) . ?
C19 C20 1.377(12) . ?
C19 C24 1.392(12) . ?
C1 C6 1.378(11) . ?
C4 C5 1.359(12) . ?
C4 C3 1.369(12) . ?
C21 C22 1.346(13) . ?
C21 C20 1.390(11) . ?
C24 C23 1.389(12) . ?
C5 C6 1.383(12) . ?
C22 C23 1.383(14) . ?
C15 C16 1.513(13) . ?
C15 C18 1.521(14) . ?
C15 C17 1.525(15) . ?
C26 C25 1.536(12) . ?
C11 C14 1.500(14) . ?
C11 C12 1.529(13) . ?
C11 C13 1.550(13) . ?
C39 C41 1.492(16) . ?
C39 C42 1.513(14) . ?
C39 C40 1.534(16) . ?
N1 C46 1.309(15) . ?
N1 C50 1.329(15) . ?
C9 C7 1.503(12) . ?
C25 C28 1.508(12) . ?
C25 C27 1.552(12) . ?
C30 C29 1.516(12) . ?
C49 C50 1.336(14) . ?
C49 C48 1.350(15) . ?
C8 C7 1.537(13) . ?
C46 C47 1.377(14) . ?
C32 C29 1.528(13) . ?
C7 C10 1.526(12) . ?
C29 C31 1.531(14) . ?
C48 C47 1.351(16) . ?
O17 C44A 1.386(19) . ?
O17 C44B 1.404(17) . ?
C44A C45A 1.473(18) . ?
C44A C43A 1.480(18) . ?
C45B C44B 1.497(17) . ?
C44B C43B 1.490(16) . ?
C33B C34B 1.380(14) . ?
C33B C38B 1.390(13) . ?
C38B C37B 1.370(15) . ?
C34B C35A 1.376(15) . ?
C37B C36A 1.373(15) . ?
C35 C36 1.363(15) . ?
C35 C34A 1.371(15) . ?
C35A C36A 1.367(15) . ?
C36 C37A 1.365(15) . ?
C38A C37A 1.371(15) . ?
C38A C33A 1.389(13) . ?
C34A C33A 1.389(14) . ?

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
O3 Sb1 O15 94.0(2) . . ?
O3 Sb1 O5 89.9(2) . . ?
O15 Sb1 O5 175.7(2) . . ?
O3 Sb1 O1 92.9(2) . . ?
O15 Sb1 O1 86.9(2) . . ?
O5 Sb1 O1 91.2(2) . . ?
O3 Sb1 O2 166.60(15) . . ?
O15 Sb1 O2 89.17(17) . . ?
O5 Sb1 O2 86.63(16) . . ?
O1 Sb1 O2 74.22(14) . . ?
O3 Sb1 C1 103.9(3) . . ?
O15 Sb1 C1 89.2(3) . . ?
O5 Sb1 C1 91.6(3) . . ?
O1 Sb1 C1 162.9(3) . . ?
O2 Sb1 C1 89.1(2) . . ?
O11 Sb2 O12 92.9(2) . . ?
O11 Sb2 O8 89.4(2) . . ?
O12 Sb2 O8 176.7(2) . . ?
O11 Sb2 O2 164.95(15) . . ?
O12 Sb2 O2 91.37(17) . . ?
O8 Sb2 O2 85.80(16) . . ?
O11 Sb2 O1 92.0(2) . . ?
O12 Sb2 O1 87.8(2) . . ?
O8 Sb2 O1 89.8(2) . . ?
O2 Sb2 O1 73.77(14) . . ?
O11 Sb2 C19 102.6(3) . . ?
O12 Sb2 C19 90.0(3) . . ?
O8 Sb2 C19 91.9(3) . . ?
O2 Sb2 C19 91.8(2) . . ?
O1 Sb2 C19 165.3(3) . . ?
O13 Sb3 O6 173.9(2) . . ?
O13 Sb3 O16 91.9(2) . . ?
O6 Sb3 O16 90.1(2) . . ?
O13 Sb3 O10 89.2(2) . . ?
O6 Sb3 O10 88.1(2) . . ?
O16 Sb3 O10 172.8(2) . . ?
O13 Sb3 C33B 91.5(5) . . ?
O6 Sb3 C33B 94.2(5) . . ?
O16 Sb3 C33B 91.3(5) . . ?
O10 Sb3 C33B 95.8(5) . . ?
O13 Sb3 C33A 98.5(5) . . ?
O6 Sb3 C33A 86.9(5) . . ?
O16 Sb3 C33A 99.4(5) . . ?
O10 Sb3 C33A 87.4(5) . . ?
O13 Sb3 O1 87.4(2) . . ?
O6 Sb3 O1 86.9(2) . . ?
O16 Sb3 O1 87.8(2) . . ?
O10 Sb3 O1 85.1(2) . . ?
C33B Sb3 O1 178.6(5) . . ?
C33A Sb3 O1 170.5(5) . . ?
O6 Si1 O4 107.1(3) . . ?
O6 Si1 O3 110.7(3) . . ?
O4 Si1 O3 108.3(3) . . ?
O6 Si1 C7 109.7(4) . . ?
O4 Si1 C7 110.6(4) . . ?
O3 Si1 C7 110.4(4) . . ?
O7 Si2 O4 108.8(3) . . ?
O7 Si2 O5 109.4(3) . . ?
O4 Si2 O5 109.7(3) . . ?
O7 Si2 C11 108.1(4) . . ?
O4 Si2 C11 108.3(4) . . ?
O5 Si2 C11 112.4(4) . . ?
O8 Si3 O9 110.0(3) . . ?
O8 Si3 O7 109.8(3) . . ?
O9 Si3 O7 106.6(3) . . ?
O8 Si3 C15 110.5(4) . . ?
O9 Si3 C15 110.1(4) . . ?
O7 Si3 C15 109.7(4) . . ?
O11 Si4 O9 109.5(3) . . ?
O11 Si4 O10 111.2(3) . . ?
O9 Si4 O10 105.2(3) . . ?
O11 Si4 C25 111.3(3) . . ?
O9 Si4 C25 110.2(4) . . ?
O10 Si4 C25 109.2(3) . . ?
O12 Si5 O13 110.2(3) . . ?
O12 Si5 O14 107.0(3) . . ?
O13 Si5 O14 109.2(3) . . ?
O12 Si5 C29 112.2(4) . . ?
O13 Si5 C29 108.4(4) . . ?
O14 Si5 C29 109.9(4) . . ?
O16 Si6 O15 109.5(3) . . ?
O16 Si6 O14 109.2(3) . . ?
O15 Si6 O14 107.9(3) . . ?
O16 Si6 C39 111.6(4) . . ?
O15 Si6 C39 109.5(4) . . ?
O14 Si6 C39 109.1(4) . . ?
C3 C2 C1 121.3(8) . . ?
C20 C19 C24 118.9(8) . . ?
C20 C19 Sb2 120.8(6) . . ?
C24 C19 Sb2 120.3(6) . . ?
C6 C1 C2 118.1(8) . . ?
C6 C1 Sb1 121.6(6) . . ?
C2 C1 Sb1 120.1(6) . . ?
C5 C4 C3 120.8(8) . . ?
C5 C4 Br1 120.6(7) . . ?
C3 C4 Br1 118.6(7) . . ?
C22 C21 C20 118.9(9) . . ?
C2 C3 C4 119.3(8) . . ?
C23 C24 C19 120.3(9) . . ?
C4 C5 C6 119.8(8) . . ?
C1 C6 C5 120.6(8) . . ?
C21 C22 C23 122.4(9) . . ?
C21 C22 Br2 119.8(8) . . ?
C23 C22 Br2 117.7(7) . . ?
C16 C15 C18 109.0(9) . . ?
C16 C15 C17 109.6(9) . . ?
C18 C15 C17 109.2(9) . . ?
C16 C15 Si3 110.3(6) . . ?
C18 C15 Si3 109.8(7) . . ?
C17 C15 Si3 109.0(7) . . ?
C14 C11 C12 108.6(8) . . ?
C14 C11 C13 109.5(9) . . ?
C12 C11 C13 106.6(8) . . ?
C14 C11 Si2 111.6(7) . . ?
C12 C11 Si2 111.6(7) . . ?
C13 C11 Si2 108.7(6) . . ?
C19 C20 C21 121.0(9) . . ?
C22 C23 C24 118.5(9) . . ?
Si3 O8 Sb2 134.2(3) . . ?
Si1 O3 Sb1 125.3(3) . . ?
Sb2 O2 Sb1 106.17(5) . . ?
Si6 O15 Sb1 130.5(3) . . ?
Sb1 O1 Sb2 105.5(2) . . ?
Sb1 O1 Sb3 124.7(2) . . ?
Sb2 O1 Sb3 125.7(2) . . ?
Si2 O5 Sb1 132.2(3) . . ?
Si1 O6 Sb3 133.9(3) . . ?
Si3 O9 Si4 130.0(3) . . ?
Si5 O12 Sb2 130.0(3) . . ?
Si5 O13 Sb3 127.4(3) . . ?
Si4 O10 Sb3 133.0(3) . . ?
Si4 O11 Sb2 125.8(3) . . ?
Si2 O4 Si1 131.5(3) . . ?
Si2 O7 Si3 138.2(3) . . ?
Si6 O16 Sb3 126.9(3) . . ?
Si6 O14 Si5 124.6(4) . . ?
C41 C39 C42 111.3(10) . . ?
C41 C39 C40 108.2(10) . . ?
C42 C39 C40 107.5(10) . . ?
C41 C39 Si6 111.9(8) . . ?
C42 C39 Si6 109.6(7) . . ?
C40 C39 Si6 108.3(8) . . ?
C46 N1 C50 123.0(10) . . ?
C28 C25 C26 109.9(7) . . ?
C28 C25 C27 108.4(8) . . ?
C26 C25 C27 109.3(8) . . ?
C28 C25 Si4 109.9(6) . . ?
C26 C25 Si4 110.0(6) . . ?
C27 C25 Si4 109.3(6) . . ?
C50 C49 C48 118.7(13) . . ?
N1 C46 C47 118.4(13) . . ?
C9 C7 C10 108.9(8) . . ?
C9 C7 C8 109.4(8) . . ?
C10 C7 C8 110.8(8) . . ?
C9 C7 Si1 111.5(6) . . ?
C10 C7 Si1 108.0(6) . . ?
C8 C7 Si1 108.2(6) . . ?
C30 C29 C32 108.6(8) . . ?
C30 C29 C31 108.9(8) . . ?
C32 C29 C31 109.0(8) . . ?
C30 C29 Si5 110.2(6) . . ?
C32 C29 Si5 111.6(6) . . ?
C31 C29 Si5 108.5(6) . . ?
C49 C48 C47 121.2(10) . . ?
N1 C50 C49 120.0(13) . . ?
C48 C47 C46 118.7(13) . . ?
O17 C44A C45A 124(2) . . ?
O17 C44A C43A 111.1(19) . . ?
C45A C44A C43A 124(2) . . ?
O17 C44B C43B 107.5(15) . . ?
O17 C44B C45B 104.3(16) . . ?
C43B C44B C45B 112.5(18) . . ?
C34B C33B C38B 117.1(14) . . ?
C34B C33B Sb3 119.9(10) . . ?
C38B C33B Sb3 122.5(11) . . ?
C37B C38B C33B 123.2(16) . . ?
C35A C34B C33B 121.4(16) . . ?
C38B C37B C36A 116.7(17) . . ?
C36 C35 C34A 118.6(17) . . ?
C36A C35A C34B 118.6(16) . . ?
C35 C36 C37A 121.7(16) . . ?
C35 C36 Br3B 118.8(12) . . ?
C37A C36 Br3B 119.4(12) . . ?
C35A C36A C37B 122.8(16) . . ?
C35A C36A Br3 119.9(12) . . ?
C37B C36A Br3 117.1(12) . . ?
C37A C38A C33A 122.1(16) . . ?
C36 C37A C38A 118.8(17) . . ?
C35 C34A C33A 122.3(16) . . ?
C38A C33A C34A 116.4(14) . . ?
C38A C33A Sb3 118.8(11) . . ?
C34A C33A Sb3 124.6(11) . . ?

_refine_diff_density_max         1.557
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.167

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1059805'
_audit_update_record             
;
2016-03-05 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H75 Cl6 N3 O16 Sb3 Si6'
_chemical_formula_sum            'C51 H75 Cl6 N3 O16 Sb3 Si6'
_chemical_formula_weight         1732.63

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3465(14)
_cell_length_b                   13.1911(15)
_cell_length_c                   23.155(3)
_cell_angle_alpha                99.920(2)
_cell_angle_beta                 95.997(2)
_cell_angle_gamma                105.084(2)
_cell_volume                     3542.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9361
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             1738
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.524
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7402
_exptl_absorpt_correction_T_max  0.8382
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28581
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             14323
_reflns_number_gt                12327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+4.1013P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14323
_refine_ls_number_parameters     790
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
H2A H 0.362(5) 0.863(4) 0.240(2) 0.044(17) Uiso 1 1 d . . . . .
Sb3 Sb 0.03474(2) 0.53002(2) 0.26708(2) 0.01221(7) Uani 1 1 d . . . . .
Sb1 Sb 0.26028(2) 0.79548(2) 0.31948(2) 0.01286(7) Uani 1 1 d . . . . .
Sb2 Sb 0.21794(2) 0.69523(2) 0.17438(2) 0.01225(7) Uani 1 1 d . . . . .
Si3 Si 0.01923(10) 0.81799(8) 0.15816(5) 0.0146(2) Uani 1 1 d . . . . .
Si5 Si 0.24469(9) 0.47483(8) 0.20895(5) 0.0136(2) Uani 1 1 d . . . . .
Si2 Si 0.05957(10) 0.91180(8) 0.29081(5) 0.0150(2) Uani 1 1 d . . . . .
Si6 Si 0.28521(9) 0.56289(8) 0.33625(5) 0.0140(2) Uani 1 1 d . . . . .
Si4 Si -0.04765(10) 0.57938(8) 0.13747(5) 0.0142(2) Uani 1 1 d . . . . .
Si1 Si 0.01866(10) 0.73902(8) 0.36183(5) 0.0145(2) Uani 1 1 d . . . . .
Cl2 Cl 0.39623(11) 1.17821(9) 0.49766(6) 0.0358(3) Uani 1 1 d . . . . .
C25 C -0.1547(4) 0.4777(3) 0.07877(18) 0.0177(9) Uani 1 1 d . . . . .
C39 C 0.3460(4) 0.5241(3) 0.40356(18) 0.0191(9) Uani 1 1 d . . . . .
C28 C -0.2708(4) 0.4557(4) 0.0997(2) 0.0281(10) Uani 1 1 d . . . . .
H28A H -0.2918 0.5212 0.1076 0.042 Uiso 1 1 calc R U . . .
H28B H -0.2666 0.4278 0.1353 0.042 Uiso 1 1 calc R U . . .
H28C H -0.3266 0.4042 0.0693 0.042 Uiso 1 1 calc R U . . .
C2 C 0.5038(4) 0.9272(3) 0.37816(19) 0.0254(10) Uani 1 1 d . . . . .
H2 H 0.5267 0.8760 0.3534 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0760(5) 1.0009(3) 0.1095(2) 0.0336(12) Uani 1 1 d . . . . .
H16A H 0.1517 0.9938 0.1120 0.050 Uiso 1 1 calc R U . . .
H16B H 0.0681 1.0433 0.1461 0.050 Uiso 1 1 calc R U . . .
H16C H 0.0620 1.0356 0.0774 0.050 Uiso 1 1 calc R U . . .
C40 C 0.2878(4) 0.4055(3) 0.4012(2) 0.0302(11) Uani 1 1 d . . . . .
H40A H 0.3207 0.3840 0.4349 0.045 Uiso 1 1 calc R U . . .
H40B H 0.2980 0.3628 0.3653 0.045 Uiso 1 1 calc R U . . .
H40C H 0.2082 0.3953 0.4020 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0501(4) 1.0496(3) 0.32157(18) 0.0181(9) Uani 1 1 d . . . . .
C4 C 0.5539(4) 1.0889(3) 0.45409(19) 0.0251(10) Uani 1 1 d . . . . .
H4 H 0.6086 1.1453 0.4798 0.030 Uiso 1 1 calc R U . . .
C1 C 0.3908(3) 0.9199(3) 0.37688(17) 0.0161(8) Uani 1 1 d . . . . .
C17 C -0.1310(4) 0.9001(4) 0.0966(2) 0.0348(12) Uani 1 1 d . . . . .
H17A H -0.1470 0.9363 0.0655 0.052 Uiso 1 1 calc R U . . .
H17B H -0.1376 0.9406 0.1340 0.052 Uiso 1 1 calc R U . . .
H17C H -0.1842 0.8299 0.0891 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4396(4) 1.0802(3) 0.45225(19) 0.0241(10) Uani 1 1 d . . . . .
C26 C -0.1642(4) 0.5168(4) 0.02020(19) 0.0249(10) Uani 1 1 d . . . . .
H26A H -0.2221 0.4641 -0.0086 0.037 Uiso 1 1 calc R U . . .
H26B H -0.0928 0.5275 0.0058 0.037 Uiso 1 1 calc R U . . .
H26C H -0.1835 0.5834 0.0268 0.037 Uiso 1 1 calc R U . . .
C18 C -0.0005(4) 0.8252(3) 0.03806(19) 0.0264(10) Uani 1 1 d . . . . .
H18A H -0.0117 0.8644 0.0077 0.040 Uiso 1 1 calc R U . . .
H18B H -0.0574 0.7571 0.0293 0.040 Uiso 1 1 calc R U . . .
H18C H 0.0734 0.8141 0.0395 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3571(4) 0.9959(3) 0.41486(19) 0.0227(10) Uani 1 1 d . . . . .
H6 H 0.2805 0.9902 0.4151 0.027 Uiso 1 1 calc R U . . .
C15 C -0.0097(4) 0.8894(3) 0.09827(18) 0.0202(9) Uani 1 1 d . . . . .
C3 C 0.5837(4) 1.0123(4) 0.4170(2) 0.0272(10) Uani 1 1 d . . . . .
C14 C 0.0824(4) 1.1238(3) 0.2783(2) 0.0256(10) Uani 1 1 d . . . . .
H14A H 0.0832 1.1953 0.2961 0.038 Uiso 1 1 calc R U . . .
H14B H 0.0279 1.0986 0.2425 0.038 Uiso 1 1 calc R U . . .
H14C H 0.1564 1.1239 0.2690 0.038 Uiso 1 1 calc R U . . .
C41 C 0.4754(4) 0.5424(4) 0.4068(2) 0.0285(11) Uani 1 1 d . . . . .
H41A H 0.5052 0.5252 0.4426 0.043 Uiso 1 1 calc R U . . .
H41B H 0.5112 0.6162 0.4066 0.043 Uiso 1 1 calc R U . . .
H41C H 0.4902 0.4973 0.3731 0.043 Uiso 1 1 calc R U . . .
C12 C 0.1286(4) 1.0996(3) 0.38113(19) 0.0272(10) Uani 1 1 d . . . . .
H12A H 0.2062 1.1102 0.3752 0.041 Uiso 1 1 calc R U . . .
H12B H 0.1116 1.0525 0.4083 0.041 Uiso 1 1 calc R U . . .
H12C H 0.1171 1.1675 0.3971 0.041 Uiso 1 1 calc R U . . .
C42 C 0.3214(4) 0.5926(4) 0.45859(19) 0.0297(11) Uani 1 1 d . . . . .
H42A H 0.2408 0.5787 0.4572 0.045 Uiso 1 1 calc R U . . .
H42B H 0.3548 0.6672 0.4592 0.045 Uiso 1 1 calc R U . . .
H42C H 0.3533 0.5747 0.4938 0.045 Uiso 1 1 calc R U . . .
C13 C -0.0729(4) 1.0408(4) 0.3312(2) 0.0305(11) Uani 1 1 d . . . . .
H13A H -0.0791 1.1105 0.3479 0.046 Uiso 1 1 calc R U . . .
H13B H -0.0940 0.9934 0.3579 0.046 Uiso 1 1 calc R U . . .
H13C H -0.1226 1.0129 0.2939 0.046 Uiso 1 1 calc R U . . .
Cl1 Cl 0.72675(10) 1.02230(11) 0.41826(7) 0.0432(3) Uani 1 1 d . . . . .
O1 O 0.1508(2) 0.6773(2) 0.25244(11) 0.0126(6) Uani 1 1 d . . . . .
O12 O 0.2916(2) 0.5853(2) 0.18515(12) 0.0154(6) Uani 1 1 d . . . . .
O15 O 0.3388(2) 0.6898(2) 0.33639(12) 0.0158(6) Uani 1 1 d . . . . .
O2 O 0.3379(2) 0.8031(2) 0.24384(12) 0.0146(6) Uani 1 1 d . . . . .
O6 O -0.0339(2) 0.6215(2) 0.31837(12) 0.0147(6) Uani 1 1 d . . . . .
O5 O 0.1888(2) 0.9034(2) 0.29568(12) 0.0148(6) Uani 1 1 d . . . . .
O8 O 0.1490(2) 0.8108(2) 0.16576(12) 0.0142(6) Uani 1 1 d . . . . .
O3 O 0.1568(2) 0.7681(2) 0.37624(11) 0.0146(6) Uani 1 1 d . . . . .
O10 O -0.0681(2) 0.5469(2) 0.20105(12) 0.0148(6) Uani 1 1 d . . . . .
O14 O 0.3128(2) 0.4927(2) 0.27639(12) 0.0147(6) Uani 1 1 d . . . . .
O13 O 0.1093(2) 0.4519(2) 0.21174(11) 0.0133(6) Uani 1 1 d . . . . .
O16 O 0.1484(2) 0.5367(2) 0.33360(11) 0.0133(6) Uani 1 1 d . . . . .
O11 O 0.0827(2) 0.5915(2) 0.12614(12) 0.0146(6) Uani 1 1 d . . . . .
O4 O -0.0137(2) 0.8270(2) 0.32618(12) 0.0164(6) Uani 1 1 d . . . . .
O7 O -0.0025(2) 0.8793(2) 0.22135(12) 0.0170(6) Uani 1 1 d . . . . .
O9 O -0.0702(2) 0.6976(2) 0.14221(12) 0.0162(6) Uani 1 1 d . . . . .
C19 C 0.3240(3) 0.7404(3) 0.11055(17) 0.0163(8) Uani 1 1 d . . . . .
C24 C 0.4087(3) 0.6917(3) 0.09891(18) 0.0185(9) Uani 1 1 d . . . . .
H24 H 0.4207 0.6396 0.1193 0.022 Uiso 1 1 calc R U . . .
C33 C -0.0833(3) 0.3892(3) 0.27905(18) 0.0159(8) Uani 1 1 d . . . . .
N1 N 0.7652(3) 0.6500(3) 0.24166(17) 0.0278(9) Uani 1 1 d . . . . .
H1 H 0.8299 0.6401 0.2363 0.033 Uiso 1 1 calc R U . . .
C38 C -0.1274(4) 0.3916(3) 0.33210(19) 0.0217(9) Uani 1 1 d . . . . .
H38 H -0.1044 0.4534 0.3618 0.026 Uiso 1 1 calc R U . . .
C7 C -0.0431(4) 0.7436(3) 0.43154(18) 0.0199(9) Uani 1 1 d . . . . .
C21 C 0.3744(4) 0.8454(3) 0.03745(19) 0.0228(10) Uani 1 1 d . . . . .
C46 C 0.5846(4) 0.5874(4) 0.26633(19) 0.0255(10) Uani 1 1 d . . . . .
H46 H 0.5302 0.5344 0.2777 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3079(4) 0.8187(3) 0.08002(18) 0.0199(9) Uani 1 1 d . . . . .
H20 H 0.2525 0.8530 0.0883 0.024 Uiso 1 1 calc R U . . .
C45 C 0.5609(4) 0.6807(4) 0.2573(2) 0.0281(10) Uani 1 1 d . . . . .
H45 H 0.4907 0.6911 0.2627 0.034 Uiso 1 1 calc R U . . .
C29 C 0.2716(3) 0.3614(3) 0.15826(17) 0.0159(8) Uani 1 1 d . . . . .
C47 C 0.6882(4) 0.5733(4) 0.2585(2) 0.0264(10) Uani 1 1 d . . . . .
H47 H 0.7051 0.5110 0.2648 0.032 Uiso 1 1 calc R U . . .
C27 C -0.1208(4) 0.3726(3) 0.0681(2) 0.0268(10) Uani 1 1 d . . . . .
H27A H -0.1104 0.3500 0.1051 0.040 Uiso 1 1 calc R U . . .
H27B H -0.0511 0.3841 0.0520 0.040 Uiso 1 1 calc R U . . .
H27C H -0.1796 0.3181 0.0407 0.040 Uiso 1 1 calc R U . . .
Cl6 Cl -0.26248(11) 0.30542(10) 0.40566(5) 0.0362(3) Uani 1 1 d . . . . .
Cl4 Cl 0.57935(11) 0.65887(11) 0.04070(6) 0.0409(3) Uani 1 1 d . . . . .
Cl3 Cl 0.34651(11) 0.93794(10) -0.00315(6) 0.0354(3) Uani 1 1 d . . . . .
C37 C -0.2059(4) 0.3010(3) 0.33989(19) 0.0226(9) Uani 1 1 d . . . . .
C22 C 0.4589(4) 0.7978(3) 0.02482(19) 0.0249(10) Uani 1 1 d . . . . .
H22 H 0.5033 0.8163 -0.0039 0.030 Uiso 1 1 calc R U . . .
C8 C 0.0019(5) 0.6747(4) 0.4697(2) 0.0323(11) Uani 1 1 d . . . . .
H8A H -0.0289 0.6791 0.5061 0.048 Uiso 1 1 calc R U . . .
H8B H 0.0833 0.7004 0.4783 0.048 Uiso 1 1 calc R U . . .
H8C H -0.0204 0.6014 0.4485 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3936(4) 0.3907(4) 0.1435(2) 0.0303(11) Uani 1 1 d . . . . .
H32A H 0.4469 0.4008 0.1787 0.045 Uiso 1 1 calc R U . . .
H32B H 0.4079 0.4559 0.1287 0.045 Uiso 1 1 calc R U . . .
H32C H 0.4019 0.3338 0.1139 0.045 Uiso 1 1 calc R U . . .
C34 C -0.1159(4) 0.2969(3) 0.23516(19) 0.0207(9) Uani 1 1 d . . . . .
H34 H -0.0854 0.2944 0.2000 0.025 Uiso 1 1 calc R U . . .
C10 C -0.0083(5) 0.8611(4) 0.4674(2) 0.0329(12) Uani 1 1 d . . . . .
H10A H -0.0425 0.9038 0.4458 0.049 Uiso 1 1 calc R U . . .
H10B H 0.0728 0.8896 0.4732 0.049 Uiso 1 1 calc R U . . .
H10C H -0.0338 0.8625 0.5052 0.049 Uiso 1 1 calc R U . . .
C36 C -0.2417(4) 0.2072(3) 0.2965(2) 0.0247(10) Uani 1 1 d . . . . .
H36 H -0.2948 0.1466 0.3021 0.030 Uiso 1 1 calc R U . . .
C35 C -0.1955(4) 0.2076(3) 0.2449(2) 0.0225(9) Uani 1 1 d . . . . .
C23 C 0.4752(4) 0.7216(3) 0.0566(2) 0.0242(10) Uani 1 1 d . . . . .
C43 C 0.7452(4) 0.7410(4) 0.2329(2) 0.0311(11) Uani 1 1 d . . . . .
H43 H 0.8012 0.7931 0.2218 0.037 Uiso 1 1 calc R U . . .
C9 C -0.1728(4) 0.7033(4) 0.4182(2) 0.0332(11) Uani 1 1 d . . . . .
H9A H -0.1958 0.6305 0.3962 0.050 Uiso 1 1 calc R U . . .
H9B H -0.2011 0.7477 0.3953 0.050 Uiso 1 1 calc R U . . .
H9C H -0.2030 0.7063 0.4549 0.050 Uiso 1 1 calc R U . . .
C44 C 0.6422(4) 0.7581(4) 0.2403(2) 0.0319(11) Uani 1 1 d . . . . .
H44 H 0.6273 0.8212 0.2338 0.038 Uiso 1 1 calc R U . . .
Cl5 Cl -0.23648(11) 0.09045(9) 0.18989(6) 0.0350(3) Uani 1 1 d . . . . .
C31 C 0.2525(4) 0.2634(3) 0.1870(2) 0.0236(10) Uani 1 1 d . . . . .
H31A H 0.1757 0.2433 0.1947 0.035 Uiso 1 1 calc R U . . .
H31B H 0.3039 0.2807 0.2237 0.035 Uiso 1 1 calc R U . . .
H31C H 0.2659 0.2048 0.1608 0.035 Uiso 1 1 calc R U . . .
N3 N 0.4384(4) -0.0008(3) 0.2140(2) 0.0442(12) Uani 1 1 d . . . . .
N2 N 0.5524(4) 0.3303(4) 0.2728(2) 0.0471(12) Uani 1 1 d . . . . .
C50 C 0.4643(5) 0.0578(4) 0.1832(2) 0.0357(12) Uani 1 1 d . . . . .
C48 C 0.5043(5) 0.2724(4) 0.2990(2) 0.0377(12) Uani 1 1 d . . . . .
C30 C 0.1872(4) 0.3331(4) 0.1005(2) 0.0323(12) Uani 1 1 d . . . . .
H30A H 0.2009 0.2753 0.0737 0.048 Uiso 1 1 calc R U . . .
H30B H 0.1968 0.3947 0.0827 0.048 Uiso 1 1 calc R U . . .
H30C H 0.1111 0.3115 0.1091 0.048 Uiso 1 1 calc R U . . .
C51 C 0.4976(5) 0.1309(4) 0.1431(3) 0.0456(14) Uani 1 1 d . . . . .
H51A H 0.5493 0.1073 0.1195 0.068 Uiso 1 1 calc R U . . .
H51B H 0.5339 0.2020 0.1659 0.068 Uiso 1 1 calc R U . . .
H51C H 0.4313 0.1313 0.1176 0.068 Uiso 1 1 calc R U . . .
C49 C 0.4444(5) 0.1993(5) 0.3326(3) 0.0465(14) Uani 1 1 d . . . . .
H49A H 0.4803 0.1433 0.3346 0.070 Uiso 1 1 calc R U . . .
H49B H 0.3670 0.1684 0.3136 0.070 Uiso 1 1 calc R U . . .
H49C H 0.4462 0.2377 0.3721 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb3 O16 1.946(3) . ?
Sb3 O6 1.958(3) . ?
Sb3 O13 1.959(3) . ?
Sb3 O10 1.964(3) . ?
Sb3 C33 2.122(4) . ?
Sb3 O1 2.196(3) . ?
Sb1 O3 1.940(3) . ?
Sb1 O15 1.961(3) . ?
Sb1 O5 1.983(2) . ?
Sb1 O1 2.073(3) . ?
Sb1 O2 2.087(3) . ?
Sb1 C1 2.117(4) . ?
Sb2 O12 1.939(3) . ?
Sb2 O11 1.950(3) . ?
Sb2 O8 1.958(2) . ?
Sb2 O1 2.090(3) . ?
Sb2 O2 2.103(3) . ?
Sb2 C19 2.135(4) . ?
Si3 O8 1.623(3) . ?
Si3 O7 1.629(3) . ?
Si3 O9 1.636(3) . ?
Si3 C15 1.860(4) . ?
Si5 O13 1.629(3) . ?
Si5 O12 1.633(3) . ?
Si5 O14 1.642(3) . ?
Si5 C29 1.861(4) . ?
Si2 O5 1.621(3) . ?
Si2 O4 1.638(3) . ?
Si2 O7 1.641(3) . ?
Si2 C11 1.872(4) . ?
Si6 O16 1.626(3) . ?
Si6 O15 1.632(3) . ?
Si6 O14 1.648(3) . ?
Si6 C39 1.867(4) . ?
Si4 O10 1.629(3) . ?
Si4 O11 1.629(3) . ?
Si4 O9 1.641(3) . ?
Si4 C25 1.862(4) . ?
Si1 O6 1.624(3) . ?
Si1 O3 1.632(3) . ?
Si1 O4 1.640(3) . ?
Si1 C7 1.854(4) . ?
Cl2 C5 1.753(4) . ?
C25 C28 1.533(6) . ?
C25 C26 1.536(6) . ?
C25 C27 1.537(6) . ?
C39 C40 1.531(6) . ?
C39 C42 1.536(6) . ?
C39 C41 1.544(6) . ?
C2 C1 1.370(6) . ?
C2 C3 1.390(6) . ?
C16 C15 1.534(6) . ?
C11 C14 1.530(6) . ?
C11 C12 1.533(6) . ?
C11 C13 1.536(6) . ?
C4 C3 1.363(6) . ?
C4 C5 1.381(6) . ?
C1 C6 1.394(6) . ?
C17 C15 1.538(6) . ?
C5 C6 1.385(6) . ?
C18 C15 1.533(6) . ?
C3 Cl1 1.733(5) . ?
C19 C24 1.388(6) . ?
C19 C20 1.392(6) . ?
C24 C23 1.387(6) . ?
C33 C34 1.382(6) . ?
C33 C38 1.394(6) . ?
N1 C43 1.331(6) . ?
N1 C47 1.339(6) . ?
C38 C37 1.381(6) . ?
C7 C9 1.530(6) . ?
C7 C8 1.534(6) . ?
C7 C10 1.553(6) . ?
C21 C20 1.381(6) . ?
C21 C22 1.383(6) . ?
C21 Cl3 1.743(4) . ?
C46 C47 1.365(6) . ?
C46 C45 1.380(6) . ?
C45 C44 1.376(7) . ?
C29 C31 1.530(5) . ?
C29 C30 1.531(6) . ?
C29 C32 1.545(6) . ?
Cl6 C37 1.739(4) . ?
Cl4 C23 1.738(4) . ?
C37 C36 1.389(6) . ?
C22 C23 1.386(6) . ?
C34 C35 1.393(6) . ?
C36 C35 1.377(6) . ?
C35 Cl5 1.746(4) . ?
C43 C44 1.371(6) . ?
N3 C50 1.149(6) . ?
N2 C48 1.140(7) . ?
C50 C51 1.463(7) . ?
C48 C49 1.446(8) . ?

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
O16 Sb3 O6 90.76(11) . . ?
O16 Sb3 O13 91.26(11) . . ?
O6 Sb3 O13 173.75(11) . . ?
O16 Sb3 O10 171.14(11) . . ?
O6 Sb3 O10 85.96(11) . . ?
O13 Sb3 O10 91.18(11) . . ?
O16 Sb3 C33 95.37(13) . . ?
O6 Sb3 C33 91.43(13) . . ?
O13 Sb3 C33 94.27(13) . . ?
O10 Sb3 C33 92.94(13) . . ?
O16 Sb3 O1 86.97(10) . . ?
O6 Sb3 O1 87.71(10) . . ?
O13 Sb3 O1 86.49(10) . . ?
O10 Sb3 O1 84.68(10) . . ?
C33 Sb3 O1 177.52(12) . . ?
O3 Sb1 O15 95.03(11) . . ?
O3 Sb1 O5 90.42(11) . . ?
O15 Sb1 O5 174.45(11) . . ?
O3 Sb1 O1 92.30(11) . . ?
O15 Sb1 O1 88.55(11) . . ?
O5 Sb1 O1 90.22(10) . . ?
O3 Sb1 O2 166.39(11) . . ?
O15 Sb1 O2 88.12(11) . . ?
O5 Sb1 O2 86.34(11) . . ?
O1 Sb1 O2 74.52(11) . . ?
O3 Sb1 C1 97.55(13) . . ?
O15 Sb1 C1 90.36(13) . . ?
O5 Sb1 C1 89.92(13) . . ?
O1 Sb1 C1 170.15(13) . . ?
O2 Sb1 C1 95.67(13) . . ?
O12 Sb2 O11 92.87(11) . . ?
O12 Sb2 O8 177.55(11) . . ?
O11 Sb2 O8 89.57(11) . . ?
O12 Sb2 O1 88.66(11) . . ?
O11 Sb2 O1 91.55(11) . . ?
O8 Sb2 O1 91.10(10) . . ?
O12 Sb2 O2 89.23(11) . . ?
O11 Sb2 O2 165.19(11) . . ?
O8 Sb2 O2 88.37(11) . . ?
O1 Sb2 O2 73.83(10) . . ?
O12 Sb2 C19 89.67(13) . . ?
O11 Sb2 C19 103.41(13) . . ?
O8 Sb2 C19 89.93(13) . . ?
O1 Sb2 C19 165.02(13) . . ?
O2 Sb2 C19 91.26(13) . . ?
O8 Si3 O7 108.38(15) . . ?
O8 Si3 O9 110.38(14) . . ?
O7 Si3 O9 107.37(15) . . ?
O8 Si3 C15 111.76(18) . . ?
O7 Si3 C15 110.46(16) . . ?
O9 Si3 C15 108.39(17) . . ?
O13 Si5 O12 110.05(14) . . ?
O13 Si5 O14 108.78(14) . . ?
O12 Si5 O14 107.36(14) . . ?
O13 Si5 C29 110.33(17) . . ?
O12 Si5 C29 109.18(16) . . ?
O14 Si5 C29 111.10(16) . . ?
O5 Si2 O4 109.29(14) . . ?
O5 Si2 O7 110.83(15) . . ?
O4 Si2 O7 107.39(15) . . ?
O5 Si2 C11 113.36(17) . . ?
O4 Si2 C11 108.87(17) . . ?
O7 Si2 C11 106.90(17) . . ?
O16 Si6 O15 109.31(14) . . ?
O16 Si6 O14 109.21(15) . . ?
O15 Si6 O14 107.82(14) . . ?
O16 Si6 C39 108.78(17) . . ?
O15 Si6 C39 112.23(17) . . ?
O14 Si6 C39 109.45(16) . . ?
O10 Si4 O11 111.80(15) . . ?
O10 Si4 O9 105.32(14) . . ?
O11 Si4 O9 108.04(14) . . ?
O10 Si4 C25 107.68(17) . . ?
O11 Si4 C25 113.28(17) . . ?
O9 Si4 C25 110.45(17) . . ?
O6 Si1 O3 110.47(14) . . ?
O6 Si1 O4 107.27(15) . . ?
O3 Si1 O4 108.24(15) . . ?
O6 Si1 C7 110.39(17) . . ?
O3 Si1 C7 110.51(17) . . ?
O4 Si1 C7 109.88(17) . . ?
C28 C25 C26 108.9(4) . . ?
C28 C25 C27 108.7(4) . . ?
C26 C25 C27 109.2(3) . . ?
C28 C25 Si4 109.1(3) . . ?
C26 C25 Si4 111.4(3) . . ?
C27 C25 Si4 109.5(3) . . ?
C40 C39 C42 109.2(4) . . ?
C40 C39 C41 109.7(4) . . ?
C42 C39 C41 109.8(4) . . ?
C40 C39 Si6 108.9(3) . . ?
C42 C39 Si6 108.2(3) . . ?
C41 C39 Si6 111.0(3) . . ?
C1 C2 C3 119.1(4) . . ?
C14 C11 C12 108.4(4) . . ?
C14 C11 C13 109.1(4) . . ?
C12 C11 C13 108.6(4) . . ?
C14 C11 Si2 110.7(3) . . ?
C12 C11 Si2 111.7(3) . . ?
C13 C11 Si2 108.2(3) . . ?
C3 C4 C5 117.7(4) . . ?
C2 C1 C6 120.1(4) . . ?
C2 C1 Sb1 123.0(3) . . ?
C6 C1 Sb1 116.9(3) . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 Cl2 119.8(3) . . ?
C6 C5 Cl2 118.4(4) . . ?
C5 C6 C1 118.9(4) . . ?
C18 C15 C16 108.7(4) . . ?
C18 C15 C17 108.8(4) . . ?
C16 C15 C17 110.0(4) . . ?
C18 C15 Si3 110.0(3) . . ?
C16 C15 Si3 110.5(3) . . ?
C17 C15 Si3 108.8(3) . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 Cl1 118.5(4) . . ?
C2 C3 Cl1 119.1(4) . . ?
Sb1 O1 Sb2 105.99(11) . . ?
Sb1 O1 Sb3 124.24(12) . . ?
Sb2 O1 Sb3 125.60(12) . . ?
Si5 O12 Sb2 129.47(16) . . ?
Si6 O15 Sb1 129.00(16) . . ?
Sb1 O2 Sb2 105.02(12) . . ?
Si1 O6 Sb3 132.20(16) . . ?
Si2 O5 Sb1 132.71(16) . . ?
Si3 O8 Sb2 133.82(15) . . ?
Si1 O3 Sb1 125.68(15) . . ?
Si4 O10 Sb3 132.65(16) . . ?
Si5 O14 Si6 124.77(17) . . ?
Si5 O13 Sb3 128.12(15) . . ?
Si6 O16 Sb3 128.20(15) . . ?
Si4 O11 Sb2 125.83(15) . . ?
Si2 O4 Si1 132.68(18) . . ?
Si3 O7 Si2 137.12(18) . . ?
Si3 O9 Si4 130.53(18) . . ?
C24 C19 C20 119.6(4) . . ?
C24 C19 Sb2 120.5(3) . . ?
C20 C19 Sb2 119.9(3) . . ?
C23 C24 C19 119.2(4) . . ?
C34 C33 C38 120.6(4) . . ?
C34 C33 Sb3 120.8(3) . . ?
C38 C33 Sb3 118.7(3) . . ?
C43 N1 C47 122.3(4) . . ?
C37 C38 C33 119.1(4) . . ?
C9 C7 C8 109.5(4) . . ?
C9 C7 C10 108.4(4) . . ?
C8 C7 C10 108.4(4) . . ?
C9 C7 Si1 110.8(3) . . ?
C8 C7 Si1 110.1(3) . . ?
C10 C7 Si1 109.5(3) . . ?
C20 C21 C22 121.8(4) . . ?
C20 C21 Cl3 118.6(3) . . ?
C22 C21 Cl3 119.5(3) . . ?
C47 C46 C45 119.7(4) . . ?
C21 C20 C19 119.7(4) . . ?
C44 C45 C46 119.4(4) . . ?
C31 C29 C30 108.7(4) . . ?
C31 C29 C32 109.5(3) . . ?
C30 C29 C32 108.9(4) . . ?
C31 C29 Si5 109.5(3) . . ?
C30 C29 Si5 108.6(3) . . ?
C32 C29 Si5 111.7(3) . . ?
N1 C47 C46 119.4(4) . . ?
C38 C37 C36 122.0(4) . . ?
C38 C37 Cl6 118.8(3) . . ?
C36 C37 Cl6 119.2(3) . . ?
C21 C22 C23 117.6(4) . . ?
C33 C34 C35 118.3(4) . . ?
C35 C36 C37 117.3(4) . . ?
C36 C35 C34 122.8(4) . . ?
C36 C35 Cl5 118.6(3) . . ?
C34 C35 Cl5 118.5(3) . . ?
C22 C23 C24 122.1(4) . . ?
C22 C23 Cl4 118.5(3) . . ?
C24 C23 Cl4 119.4(3) . . ?
N1 C43 C44 120.0(4) . . ?
C43 C44 C45 119.1(4) . . ?
N3 C50 C51 179.0(6) . . ?
N2 C48 C49 179.3(6) . . ?

_refine_diff_density_max         1.982
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1059806'
_audit_update_record             
;
2016-03-05 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H106 N5 O17 Sb3 Si6'
_chemical_formula_sum            'C61 H106 N5 O17 Sb3 Si6'
_chemical_formula_weight         1715.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0752(12)
_cell_length_b                   16.0739(13)
_cell_length_c                   16.9080(14)
_cell_angle_alpha                100.4880(10)
_cell_angle_beta                 91.0380(10)
_cell_angle_gamma                91.5180(10)
_cell_volume                     4026.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8043
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.97

_exptl_crystal_description       bolck
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.149
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_T_max  0.7391
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38923
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.225
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_full        25.038
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14152
_reflns_number_gt                12847
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+3.1470P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14152
_refine_ls_number_parameters     868
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Sb2 Sb 0.03394(2) 0.25301(2) 0.33943(2) 0.01839(5) Uani 1 1 d . . . . .
Sb1 Sb 0.21976(2) 0.16073(2) 0.20238(2) 0.01839(5) Uani 1 1 d . . . . .
Sb3 Sb 0.22105(2) 0.30391(2) 0.40620(2) 0.01996(5) Uani 1 1 d . . . . .
Si3 Si 0.06209(5) 0.05012(4) 0.27991(4) 0.01922(15) Uani 1 1 d . . . . .
Si2 Si 0.17706(5) 0.02607(5) 0.42960(4) 0.02179(15) Uani 1 1 d . . . . .
Si5 Si 0.15082(5) 0.44983(5) 0.19535(5) 0.02713(17) Uani 1 1 d . . . . .
Si4 Si 0.31263(5) 0.35733(5) 0.24645(4) 0.02371(16) Uani 1 1 d . . . . .
Si6 Si 0.05129(5) 0.27592(5) 0.15207(4) 0.02157(15) Uani 1 1 d . . . . .
Si1 Si 0.32924(5) 0.12607(5) 0.36697(4) 0.02098(15) Uani 1 1 d . . . . .
O14 O 0.12238(12) 0.20216(12) 0.14292(10) 0.0253(4) Uani 1 1 d . . . . .
O16 O 0.14172(12) 0.06655(11) 0.22195(10) 0.0225(4) Uani 1 1 d . . . . .
O8 O 0.31266(12) 0.12736(11) 0.27310(10) 0.0229(4) Uani 1 1 d . . . . .
O2 O 0.10558(12) 0.36658(12) 0.38229(11) 0.0218(4) Uani 1 1 d . . . . .
O15 O 0.00422(11) 0.13498(11) 0.30736(10) 0.0214(4) Uani 1 1 d . . . . .
O1 O 0.10642(12) 0.24398(12) 0.44472(11) 0.0206(4) Uani 1 1 d . . . . .
O7 O 0.30022(12) 0.21595(12) 0.42140(10) 0.0238(4) Uani 1 1 d . . . . .
O17 O 0.10039(12) 0.02255(11) 0.36182(11) 0.0247(4) Uani 1 1 d . . . . .
O5 O 0.16431(11) 0.23136(11) 0.30518(10) 0.0183(4) Uani 1 1 d . . . . .
O6 O 0.00270(12) 0.28571(12) 0.23886(10) 0.0243(4) Uani 1 1 d . . . . .
O10 O 0.29159(12) 0.26364(11) 0.19756(11) 0.0252(4) Uani 1 1 d . . . . .
O18 O 0.27206(12) 0.04924(12) 0.39468(11) 0.0253(4) Uani 1 1 d . . . . .
O19 O 0.14973(12) 0.10401(11) 0.50157(11) 0.0246(4) Uani 1 1 d . . . . .
H19 H 0.1876 0.1094 0.5394 0.037 Uiso 1 1 calc R U . . .
O9 O 0.29524(12) 0.36365(12) 0.34295(11) 0.0275(4) Uani 1 1 d . . . . .
O12 O 0.10711(15) 0.47709(13) 0.28440(12) 0.0313(5) Uani 1 1 d . . . . .
O13 O 0.09776(14) 0.36718(12) 0.14649(11) 0.0315(5) Uani 1 1 d . . . . .
O11 O 0.25110(14) 0.42508(12) 0.21305(12) 0.0322(5) Uani 1 1 d . . . . .
C15 C -0.07691(19) 0.34349(18) 0.47608(17) 0.0286(6) Uani 1 1 d . . . . .
H15 H -0.0208 0.3605 0.5010 0.034 Uiso 1 1 calc R U . . .
C20 C 0.18386(19) 0.43787(17) 0.55295(16) 0.0280(6) Uani 1 1 d . . . . .
H20 H 0.1353 0.4505 0.5210 0.034 Uiso 1 1 calc R U . . .
C1 C 0.27275(17) 0.09239(16) 0.09705(15) 0.0216(5) Uani 1 1 d . . . . .
C19 C 0.24320(18) 0.37670(17) 0.52119(16) 0.0244(6) Uani 1 1 d . . . . .
C22 C 0.1958(2) 0.48036(19) 0.63141(17) 0.0320(7) Uani 1 1 d . . . . .
H22 H 0.1551 0.5223 0.6529 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3150(2) 0.35919(18) 0.56753(17) 0.0307(6) Uani 1 1 d . . . . .
H21 H 0.3563 0.3181 0.5456 0.037 Uiso 1 1 calc R U . . .
C2 C 0.21705(18) 0.04225(18) 0.04040(17) 0.0276(6) Uani 1 1 d . . . . .
H2A H 0.1555 0.0372 0.0505 0.033 Uiso 1 1 calc R U . . .
C10 C -0.08164(17) 0.29306(16) 0.40014(16) 0.0227(6) Uani 1 1 d . . . . .
C36 C -0.01561(17) -0.03761(16) 0.23143(16) 0.0228(6) Uani 1 1 d . . . . .
C6 C 0.36171(19) 0.09913(19) 0.08083(17) 0.0312(7) Uani 1 1 d . . . . .
H6 H 0.4007 0.1328 0.1193 0.037 Uiso 1 1 calc R U . . .
C4 C 0.33961(19) 0.00619(19) -0.04820(17) 0.0300(6) Uani 1 1 d . . . . .
C32 C 0.18256(19) -0.07682(17) 0.46454(17) 0.0275(6) Uani 1 1 d . . . . .
C34 C 0.0894(2) -0.10272(19) 0.48897(19) 0.0349(7) Uani 1 1 d . . . . .
H34A H 0.0685 -0.0592 0.5324 0.052 Uiso 1 1 calc R U . . .
H34B H 0.0485 -0.1085 0.4425 0.052 Uiso 1 1 calc R U . . .
H34C H 0.0921 -0.1569 0.5076 0.052 Uiso 1 1 calc R U . . .
C11 C -0.16340(19) 0.26837(19) 0.36421(18) 0.0304(6) Uani 1 1 d . . . . .
H11 H -0.1674 0.2335 0.3124 0.036 Uiso 1 1 calc R U . . .
C38 C 0.0303(2) -0.12283(18) 0.21992(19) 0.0325(7) Uani 1 1 d . . . . .
H38A H 0.0520 -0.1331 0.2722 0.049 Uiso 1 1 calc R U . . .
H38B H -0.0122 -0.1682 0.1963 0.049 Uiso 1 1 calc R U . . .
H38C H 0.0804 -0.1216 0.1839 0.049 Uiso 1 1 calc R U . . .
C23 C 0.3257(2) 0.4023(2) 0.64603(18) 0.0355(7) Uani 1 1 d . . . . .
H23 H 0.3748 0.3902 0.6777 0.043 Uiso 1 1 calc R U . . .
C37 C -0.09528(19) -0.04189(18) 0.28647(18) 0.0310(6) Uani 1 1 d . . . . .
H37A H -0.0742 -0.0522 0.3389 0.047 Uiso 1 1 calc R U . . .
H37B H -0.1260 0.0119 0.2937 0.047 Uiso 1 1 calc R U . . .
H37C H -0.1363 -0.0880 0.2618 0.047 Uiso 1 1 calc R U . . .
C5 C 0.39475(19) 0.0572(2) 0.00872(18) 0.0349(7) Uani 1 1 d . . . . .
H5 H 0.4560 0.0634 -0.0019 0.042 Uiso 1 1 calc R U . . .
C14 C -0.1538(2) 0.3689(2) 0.51544(18) 0.0351(7) Uani 1 1 d . . . . .
H14 H -0.1497 0.4028 0.5677 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2665(2) 0.4627(2) 0.67953(18) 0.0348(7) Uani 1 1 d . . . . .
C3 C 0.25063(19) -0.00040(19) -0.03056(17) 0.0305(6) Uani 1 1 d . . . . .
H3 H 0.2117 -0.0352 -0.0682 0.037 Uiso 1 1 calc R U . . .
C35 C 0.2150(2) -0.1450(2) 0.3967(2) 0.0426(8) Uani 1 1 d . . . . .
H35A H 0.2743 -0.1287 0.3809 0.064 Uiso 1 1 calc R U . . .
H35B H 0.2175 -0.1991 0.4154 0.064 Uiso 1 1 calc R U . . .
H35C H 0.1739 -0.1508 0.3502 0.064 Uiso 1 1 calc R U . . .
C48 C -0.03114(18) 0.25341(18) 0.06654(16) 0.0272(6) Uani 1 1 d . . . . .
C28 C 0.44772(18) 0.1052(2) 0.39021(17) 0.0298(6) Uani 1 1 d . . . . .
C51 C 0.0179(2) 0.2533(2) -0.01223(16) 0.0339(7) Uani 1 1 d . . . . .
H51A H 0.0478 0.3085 -0.0105 0.051 Uiso 1 1 calc R U . . .
H51B H 0.0620 0.2090 -0.0189 0.051 Uiso 1 1 calc R U . . .
H51C H -0.0247 0.2423 -0.0576 0.051 Uiso 1 1 calc R U . . .
C49 C -0.1003(2) 0.3222(2) 0.0759(2) 0.0441(8) Uani 1 1 d . . . . .
H49A H -0.0705 0.3776 0.0781 0.066 Uiso 1 1 calc R U . . .
H49B H -0.1421 0.3111 0.0299 0.066 Uiso 1 1 calc R U . . .
H49C H -0.1325 0.3221 0.1257 0.066 Uiso 1 1 calc R U . . .
C39 C -0.0495(2) -0.0215(2) 0.15008(17) 0.0340(7) Uani 1 1 d . . . . .
H39A H -0.0789 0.0330 0.1575 0.051 Uiso 1 1 calc R U . . .
H39B H 0.0005 -0.0203 0.1141 0.051 Uiso 1 1 calc R U . . .
H39C H -0.0920 -0.0668 0.1265 0.051 Uiso 1 1 calc R U . . .
C46 C 0.1990(3) 0.5061(2) 0.0571(2) 0.0491(9) Uani 1 1 d . . . . .
H46A H 0.1688 0.4549 0.0272 0.074 Uiso 1 1 calc R U . . .
H46B H 0.1990 0.5505 0.0244 0.074 Uiso 1 1 calc R U . . .
H46C H 0.2603 0.4934 0.0698 0.074 Uiso 1 1 calc R U . . .
C29 C 0.4695(2) 0.0157(2) 0.34772(19) 0.0412(8) Uani 1 1 d . . . . .
H29A H 0.4285 -0.0255 0.3649 0.062 Uiso 1 1 calc R U . . .
H29B H 0.4635 0.0120 0.2894 0.062 Uiso 1 1 calc R U . . .
H29C H 0.5306 0.0034 0.3617 0.062 Uiso 1 1 calc R U . . .
C13 C -0.2400(2) 0.2953(2) 0.4050(2) 0.0406(8) Uani 1 1 d . . . . .
H13 H -0.2963 0.2781 0.3804 0.049 Uiso 1 1 calc R U . . .
C31 C 0.4593(2) 0.1110(2) 0.48197(18) 0.0433(8) Uani 1 1 d . . . . .
H31A H 0.4182 0.0704 0.5000 0.065 Uiso 1 1 calc R U . . .
H31B H 0.5204 0.0979 0.4948 0.065 Uiso 1 1 calc R U . . .
H31C H 0.4465 0.1685 0.5094 0.065 Uiso 1 1 calc R U . . .
C40 C 0.4296(2) 0.3918(2) 0.2321(2) 0.0474(6) Uani 1 1 d D . . . .
C45 C 0.1968(2) 0.6162(2) 0.1827(2) 0.0447(8) Uani 1 1 d . . . . .
H45A H 0.1655 0.6354 0.2327 0.067 Uiso 1 1 calc R U . . .
H45B H 0.2582 0.6036 0.1955 0.067 Uiso 1 1 calc R U . . .
H45C H 0.1969 0.6608 0.1502 0.067 Uiso 1 1 calc R U . . .
C44 C 0.1501(2) 0.53655(19) 0.13573(18) 0.0345(7) Uani 1 1 d . . . . .
C25 C 0.2770(2) 0.5065(2) 0.76692(18) 0.0440(8) Uani 1 1 d . . . . .
H25 H 0.3371 0.4936 0.7867 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2716(2) 0.6016(2) 0.7765(2) 0.0534(10) Uani 1 1 d . . . . .
H27A H 0.3164 0.6229 0.7433 0.080 Uiso 1 1 calc R U . . .
H27B H 0.2124 0.6161 0.7594 0.080 Uiso 1 1 calc R U . . .
H27C H 0.2825 0.6275 0.8331 0.080 Uiso 1 1 calc R U . . .
C47 C 0.0542(2) 0.5561(2) 0.1142(2) 0.0431(8) Uani 1 1 d . . . . .
H47A H 0.0245 0.5048 0.0840 0.065 Uiso 1 1 calc R U . . .
H47B H 0.0221 0.5758 0.1637 0.065 Uiso 1 1 calc R U . . .
H47C H 0.0549 0.6003 0.0812 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3752(2) -0.0413(2) -0.12631(18) 0.0417(8) Uani 1 1 d . . . . .
H7 H 0.4385 -0.0226 -0.1298 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2470(2) -0.0690(2) 0.53740(19) 0.0358(7) Uani 1 1 d . . . . .
H33A H 0.2266 -0.0255 0.5811 0.054 Uiso 1 1 calc R U . . .
H33B H 0.2488 -0.1234 0.5557 0.054 Uiso 1 1 calc R U . . .
H33C H 0.3065 -0.0532 0.5218 0.054 Uiso 1 1 calc R U . . .
C12 C -0.2363(2) 0.3464(2) 0.48066(19) 0.0412(8) Uani 1 1 d D . . . .
C17 C -0.3833(2) 0.4166(3) 0.4766(2) 0.0478(9) Uani 1 1 d D . . . .
H17A H -0.4438 0.4201 0.4969 0.072 Uiso 0.33 1 calc R U P A 1
H17B H -0.3528 0.4721 0.4914 0.072 Uiso 0.33 1 calc R U P A 1
H17C H -0.3855 0.3997 0.4179 0.072 Uiso 0.33 1 calc R U P A 1
C16B C -0.3310(7) 0.3487(7) 0.5149(6) 0.0375(12) Uani 0.33 1 d D . P B 1
H16B H -0.3613 0.2918 0.5001 0.045 Uiso 0.33 1 calc R U P B 1
C8 C 0.3248(3) -0.0205(3) -0.1989(2) 0.0691(13) Uani 1 1 d . . . . .
H8A H 0.3492 -0.0521 -0.2484 0.104 Uiso 1 1 calc R U . . .
H8B H 0.2619 -0.0364 -0.1960 0.104 Uiso 1 1 calc R U . . .
H8C H 0.3308 0.0403 -0.1989 0.104 Uiso 1 1 calc R U . . .
C9 C 0.3731(3) -0.1363(3) -0.1269(3) 0.0629(11) Uani 1 1 d . . . . .
H9A H 0.3963 -0.1659 -0.1779 0.094 Uiso 1 1 calc R U . . .
H9B H 0.4098 -0.1481 -0.0821 0.094 Uiso 1 1 calc R U . . .
H9C H 0.3118 -0.1560 -0.1213 0.094 Uiso 1 1 calc R U . . .
C26 C 0.2086(3) 0.4711(3) 0.8175(2) 0.0640(11) Uani 1 1 d . . . . .
H26A H 0.2134 0.4095 0.8103 0.096 Uiso 1 1 calc R U . . .
H26B H 0.2190 0.4961 0.8743 0.096 Uiso 1 1 calc R U . . .
H26C H 0.1490 0.4847 0.8006 0.096 Uiso 1 1 calc R U . . .
N1 N 0.28060(18) 0.15084(18) 0.62636(16) 0.0394(6) Uani 1 1 d . . . . .
C54 C 0.3356(2) 0.1725(2) 0.6719(2) 0.0449(8) Uani 1 1 d . . . . .
C52 C 0.2403(3) 0.2507(2) -0.0945(2) 0.0482(9) Uani 1 1 d . . . . .
N2 N 0.2153(3) 0.2387(3) -0.1588(2) 0.0782(11) Uani 1 1 d . . . . .
C53 C 0.2716(3) 0.2669(3) -0.0117(2) 0.0559(10) Uani 1 1 d . . . . .
H53A H 0.2982 0.3241 0.0015 0.084 Uiso 1 1 calc R U . . .
H53B H 0.3162 0.2256 -0.0042 0.084 Uiso 1 1 calc R U . . .
H53C H 0.2217 0.2619 0.0236 0.084 Uiso 1 1 calc R U . . .
C55 C 0.4075(3) 0.2024(3) 0.7307(3) 0.0793(14) Uani 1 1 d . . . . .
H55A H 0.4616 0.2127 0.7023 0.119 Uiso 1 1 calc R U . . .
H55B H 0.4183 0.1593 0.7637 0.119 Uiso 1 1 calc R U . . .
H55C H 0.3906 0.2550 0.7653 0.119 Uiso 1 1 calc R U . . .
C50 C -0.0771(2) 0.1677(2) 0.0632(2) 0.0452(8) Uani 1 1 d . . . . .
H50A H -0.0327 0.1237 0.0572 0.068 Uiso 1 1 calc R U . . .
H50B H -0.1093 0.1676 0.1129 0.068 Uiso 1 1 calc R U . . .
H50C H -0.1189 0.1566 0.0172 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5118(2) 0.1684(2) 0.3631(2) 0.0486(9) Uani 1 1 d . . . . .
H30A H 0.4982 0.2258 0.3901 0.073 Uiso 1 1 calc R U . . .
H30B H 0.5728 0.1558 0.3771 0.073 Uiso 1 1 calc R U . . .
H30C H 0.5057 0.1645 0.3047 0.073 Uiso 1 1 calc R U . . .
C43 C 0.4485(3) 0.3863(3) 0.1433(3) 0.0474(6) Uani 0.75 1 d D . P C 1
H43A H 0.4354 0.3285 0.1146 0.071 Uiso 0.75 1 calc R U P C 1
H43B H 0.4111 0.4258 0.1211 0.071 Uiso 0.75 1 calc R U P C 1
H43C H 0.5111 0.4011 0.1371 0.071 Uiso 0.75 1 calc R U P C 1
C42 C 0.4285(9) 0.4688(8) 0.1886(8) 0.0474(6) Uani 0.25 1 d D U P C 2
H42A H 0.3956 0.4532 0.1373 0.071 Uiso 0.25 1 calc R U P C 2
H42B H 0.3996 0.5160 0.2225 0.071 Uiso 0.25 1 calc R U P C 2
H42C H 0.4895 0.4859 0.1786 0.071 Uiso 0.25 1 calc R U P C 2
C42A C 0.4491(4) 0.4796(4) 0.2775(4) 0.081(2) Uani 0.75 1 d D U P C 1
H42D H 0.4365 0.4820 0.3345 0.121 Uiso 0.75 1 calc R U P C 1
H42E H 0.5117 0.4948 0.2718 0.121 Uiso 0.75 1 calc R U P C 1
H42F H 0.4117 0.5195 0.2558 0.121 Uiso 0.75 1 calc R U P C 1
C41 C 0.4786(8) 0.4100(10) 0.3113(7) 0.0474(6) Uani 0.25 1 d D U P C 2
H41A H 0.4492 0.4550 0.3475 0.071 Uiso 0.25 1 calc R U P C 2
H41B H 0.4790 0.3587 0.3350 0.071 Uiso 0.25 1 calc R U P C 2
H41C H 0.5398 0.4283 0.3032 0.071 Uiso 0.25 1 calc R U P C 2
C41A C 0.4922(3) 0.3266(3) 0.2625(3) 0.0474(6) Uani 0.75 1 d D U P C 1
H41D H 0.4785 0.2696 0.2321 0.071 Uiso 0.75 1 calc R U P C 1
H41E H 0.5543 0.3422 0.2544 0.071 Uiso 0.75 1 calc R U P C 1
H41F H 0.4829 0.3275 0.3198 0.071 Uiso 0.75 1 calc R U P C 1
N3 N 0.0062(2) 0.61790(19) 0.32269(17) 0.0486(7) Uani 1 1 d . . . . .
C57 C -0.1092(2) 0.7354(2) 0.33978(19) 0.0372(7) Uani 1 1 d . . . . .
H57A H -0.1302 0.7439 0.2867 0.056 Uiso 1 1 calc R U . . .
H57B H -0.0820 0.7884 0.3693 0.056 Uiso 1 1 calc R U . . .
H57C H -0.1593 0.7184 0.3699 0.056 Uiso 1 1 calc R U . . .
C56 C -0.0443(2) 0.6703(2) 0.33014(18) 0.0361(7) Uani 1 1 d . . . . .
C58 C 0.2927(3) -0.0955(3) 0.1799(3) 0.0631(11) Uani 1 1 d . . . . .
H58A H 0.2541 -0.0923 0.1348 0.095 Uiso 0.8 1 d R U P D 1
H58B H 0.2660 -0.1325 0.2120 0.095 Uiso 0.8 1 d R U P D 1
H58C H 0.3018 -0.0401 0.2120 0.095 Uiso 0.8 1 d R U P D 1
H58D H 0.2849 -0.0983 0.1230 0.095 Uiso 0.2 1 d R U P E 2
H58E H 0.2358 -0.1008 0.2035 0.095 Uiso 0.2 1 d R U P E 2
H58F H 0.3206 -0.0422 0.2035 0.095 Uiso 0.2 1 d R U P E 2
C59 C 0.3764(4) -0.1278(4) 0.1513(3) 0.0614(13) Uani 0.8 1 d . . P F 1
N4 N 0.4441(4) -0.1514(4) 0.1305(4) 0.0983(18) Uani 0.8 1 d . . P F 1
C18B C -0.3599(3) 0.3220(3) 0.5719(3) 0.0475(14) Uani 0.67 1 d D U P B 2
H18A H -0.3748 0.2703 0.5329 0.071 Uiso 0.67 1 calc R U P B 2
H18B H -0.4142 0.3447 0.5974 0.071 Uiso 0.67 1 calc R U P B 2
H18C H -0.3187 0.3089 0.6131 0.071 Uiso 0.67 1 calc R U P B 2
C61 C 0.4880(6) 0.3930(5) -0.0663(5) 0.124(3) Uani 1 1 d . . . . .
N5 N 0.4177(5) 0.4140(7) -0.0811(5) 0.197(4) Uani 1 1 d . . . . .
C60 C 0.5769(5) 0.3709(5) -0.0395(5) 0.142(3) Uani 1 1 d . . . . .
H60A H 0.5984 0.4143 0.0057 0.213 Uiso 1 1 calc R U . . .
H60B H 0.6181 0.3680 -0.0840 0.213 Uiso 1 1 calc R U . . .
H60C H 0.5731 0.3159 -0.0224 0.213 Uiso 1 1 calc R U . . .
C0AA C 0.4761(11) 0.3223(10) 0.1773(11) 0.081(2) Uani 0.25 1 d D . P C 2
H0AA H 0.4447 0.3096 0.1250 0.121 Uiso 0.25 1 calc R U P C 2
H0AB H 0.5373 0.3410 0.1698 0.121 Uiso 0.25 1 calc R U P C 2
H0AC H 0.4765 0.2714 0.2015 0.121 Uiso 0.25 1 calc R U P C 2
C16A C -0.3160(3) 0.3882(3) 0.5283(3) 0.0375(12) Uani 0.67 1 d D . P B 2
H16A H -0.2936 0.4377 0.5691 0.045 Uiso 0.67 1 calc R U P B 2
C18A C -0.3187(8) 0.3736(8) 0.6087(6) 0.050(3) Uiso 0.33 1 d D . P B 1
H18D H -0.2863 0.3295 0.6290 0.075 Uiso 0.33 1 calc R U P B 1
H18E H -0.3770 0.3794 0.6334 0.075 Uiso 0.33 1 calc R U P B 1
H18F H -0.2851 0.4275 0.6223 0.075 Uiso 0.33 1 calc R U P B 1
C1AA C 0.3460(14) -0.1612(14) 0.1938(13) 0.057(5) Uiso 0.2 1 d . . P F 2
N0AA N 0.3872(18) -0.2164(18) 0.2027(17) 0.112(8) Uiso 0.2 1 d . . P F 2
H17D H -0.362(7) 0.458(7) 0.446(6) 0.168 Uiso 0.67 1 d . U P G 2
H17E H -0.400(7) 0.358(7) 0.440(6) 0.168 Uiso 0.67 1 d . U P H 2
H17F H -0.431(7) 0.450(7) 0.513(6) 0.168 Uiso 0.67 1 d . U P I 2
H1 H 0.113(2) 0.203(2) 0.461(2) 0.042(11) Uiso 1 1 d . . . . .
H12 H 0.068(3) 0.517(3) 0.292(3) 0.102(18) Uiso 1 1 d . . . . .
H2 H 0.107(2) 0.405(2) 0.356(2) 0.055(12) Uiso 1 1 d . . . . .


_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
Sb2 O15 1.9147(17) . ?
Sb2 O6 1.9234(17) . ?
Sb2 O5 2.0793(16) . ?
Sb2 C10 2.095(3) . ?
Sb2 O2 2.1000(19) . ?
Sb2 O1 2.1014(18) . ?
Sb2 Sb3 3.0539(3) . ?
Sb1 O14 1.9625(18) . ?
Sb1 O10 1.9681(17) . ?
Sb1 O16 1.9715(17) . ?
Sb1 O8 1.9727(17) . ?
Sb1 O5 2.0959(16) . ?
Sb1 C1 2.098(3) . ?
Sb3 O9 1.9176(18) . ?
Sb3 O7 1.9236(18) . ?
Sb3 O5 2.0440(16) . ?
Sb3 C19 2.095(3) . ?
Sb3 O2 2.1033(18) . ?
Sb3 O1 2.1259(18) . ?
Si3 O16 1.6098(18) . ?
Si3 O17 1.6297(19) . ?
Si3 O15 1.6384(18) . ?
Si3 C36 1.868(3) . ?
Si2 O17 1.6053(19) . ?
Si2 O18 1.6189(19) . ?
Si2 O19 1.6465(19) . ?
Si2 C32 1.858(3) . ?
Si5 O11 1.610(2) . ?
Si5 O13 1.615(2) . ?
Si5 O12 1.644(2) . ?
Si5 C44 1.863(3) . ?
Si4 O10 1.6012(19) . ?
Si4 O11 1.620(2) . ?
Si4 O9 1.6423(19) . ?
Si4 C40 1.867(3) . ?
Si6 O14 1.6077(19) . ?
Si6 O13 1.628(2) . ?
Si6 O6 1.6357(18) . ?
Si6 C48 1.867(3) . ?
Si1 O8 1.6062(18) . ?
Si1 O18 1.6299(19) . ?
Si1 O7 1.6400(19) . ?
Si1 C28 1.874(3) . ?
C15 C14 1.382(4) . ?
C15 C10 1.388(4) . ?
C20 C22 1.383(4) . ?
C20 C19 1.388(4) . ?
C1 C6 1.379(4) . ?
C1 C2 1.388(4) . ?
C19 C21 1.389(4) . ?
C22 C24 1.396(4) . ?
C21 C23 1.386(4) . ?
C2 C3 1.381(4) . ?
C10 C11 1.380(4) . ?
C36 C39 1.527(4) . ?
C36 C38 1.533(4) . ?
C36 C37 1.540(4) . ?
C6 C5 1.389(4) . ?
C4 C3 1.385(4) . ?
C4 C5 1.392(4) . ?
C4 C7 1.515(4) . ?
C32 C35 1.533(4) . ?
C32 C34 1.539(4) . ?
C32 C33 1.539(4) . ?
C11 C13 1.394(4) . ?
C23 C24 1.387(4) . ?
C14 C12 1.376(5) . ?
C24 C25 1.520(4) . ?
C48 C50 1.516(4) . ?
C48 C49 1.529(4) . ?
C48 C51 1.535(4) . ?
C28 C30 1.520(4) . ?
C28 C29 1.533(4) . ?
C28 C31 1.543(4) . ?
C46 C44 1.538(4) . ?
C13 C12 1.388(5) . ?
C40 C41 1.495(11) . ?
C40 C42A 1.498(6) . ?
C40 C0AA 1.511(12) . ?
C40 C43 1.519(5) . ?
C40 C42 1.551(11) . ?
C40 C41A 1.576(6) . ?
C45 C44 1.526(4) . ?
C44 C47 1.539(5) . ?
C25 C27 1.513(5) . ?
C25 C26 1.516(5) . ?
C7 C9 1.524(5) . ?
C7 C8 1.524(5) . ?
C12 C16B 1.549(10) . ?
C12 C16A 1.558(6) . ?
C17 C16A 1.462(6) . ?
C17 C16B 1.586(10) . ?
C16B C18A 1.569(11) . ?
N1 C54 1.125(4) . ?
C54 C55 1.467(5) . ?
C52 N2 1.126(5) . ?
C52 C53 1.443(5) . ?
N3 C56 1.142(4) . ?
C57 C56 1.440(4) . ?
C58 C1AA 1.39(2) . ?
C58 C59 1.436(7) . ?
C59 N4 1.138(7) . ?
C18B C16A 1.543(6) . ?
C61 N5 1.158(10) . ?
C61 C60 1.479(11) . ?
C1AA N0AA 1.13(3) . ?

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
O15 Sb2 O6 96.79(8) . . ?
O15 Sb2 O5 90.45(7) . . ?
O6 Sb2 O5 92.18(7) . . ?
O15 Sb2 C10 99.59(9) . . ?
O6 Sb2 C10 97.11(9) . . ?
O5 Sb2 C10 165.39(9) . . ?
O15 Sb2 O2 161.70(7) . . ?
O6 Sb2 O2 93.39(8) . . ?
O5 Sb2 O2 73.96(7) . . ?
C10 Sb2 O2 94.18(9) . . ?
O15 Sb2 O1 97.14(7) . . ?
O6 Sb2 O1 160.14(8) . . ?
O5 Sb2 O1 73.65(7) . . ?
C10 Sb2 O1 94.44(9) . . ?
O2 Sb2 O1 69.65(7) . . ?
O15 Sb2 Sb3 118.27(5) . . ?
O6 Sb2 Sb3 116.33(6) . . ?
O5 Sb2 Sb3 41.77(4) . . ?
C10 Sb2 Sb3 123.62(8) . . ?
O2 Sb2 Sb3 43.44(5) . . ?
O1 Sb2 Sb3 44.06(5) . . ?
O14 Sb1 O10 90.46(8) . . ?
O14 Sb1 O16 89.73(8) . . ?
O10 Sb1 O16 171.80(7) . . ?
O14 Sb1 O8 173.53(7) . . ?
O10 Sb1 O8 88.58(8) . . ?
O16 Sb1 O8 90.32(7) . . ?
O14 Sb1 O5 85.50(7) . . ?
O10 Sb1 O5 85.92(7) . . ?
O16 Sb1 O5 85.92(7) . . ?
O8 Sb1 O5 88.04(7) . . ?
O14 Sb1 C1 92.62(9) . . ?
O10 Sb1 C1 93.52(9) . . ?
O16 Sb1 C1 94.66(9) . . ?
O8 Sb1 C1 93.83(9) . . ?
O5 Sb1 C1 178.04(8) . . ?
O9 Sb3 O7 99.18(8) . . ?
O9 Sb3 O5 91.52(7) . . ?
O7 Sb3 O5 92.19(7) . . ?
O9 Sb3 C19 101.06(9) . . ?
O7 Sb3 C19 95.39(9) . . ?
O5 Sb3 C19 164.06(9) . . ?
O9 Sb3 O2 94.15(8) . . ?
O7 Sb3 O2 161.51(8) . . ?
O5 Sb3 O2 74.61(7) . . ?
C19 Sb3 O2 94.56(9) . . ?
O9 Sb3 O1 159.96(8) . . ?
O7 Sb3 O1 95.06(8) . . ?
O5 Sb3 O1 73.84(7) . . ?
C19 Sb3 O1 91.50(9) . . ?
O2 Sb3 O1 69.12(7) . . ?
O9 Sb3 Sb2 116.70(6) . . ?
O7 Sb3 Sb2 118.40(5) . . ?
O5 Sb3 Sb2 42.66(5) . . ?
C19 Sb3 Sb2 121.72(7) . . ?
O2 Sb3 Sb2 43.36(5) . . ?
O1 Sb3 Sb2 43.43(5) . . ?
O16 Si3 O17 110.91(10) . . ?
O16 Si3 O15 111.90(10) . . ?
O17 Si3 O15 107.11(10) . . ?
O16 Si3 C36 112.22(11) . . ?
O17 Si3 C36 106.25(11) . . ?
O15 Si3 C36 108.14(11) . . ?
O17 Si2 O18 110.20(10) . . ?
O17 Si2 O19 104.47(10) . . ?
O18 Si2 O19 109.03(10) . . ?
O17 Si2 C32 110.71(12) . . ?
O18 Si2 C32 109.75(11) . . ?
O19 Si2 C32 112.56(11) . . ?
O11 Si5 O13 108.94(11) . . ?
O11 Si5 O12 105.26(11) . . ?
O13 Si5 O12 109.15(11) . . ?
O11 Si5 C44 110.48(13) . . ?
O13 Si5 C44 110.03(12) . . ?
O12 Si5 C44 112.83(12) . . ?
O10 Si4 O11 110.66(11) . . ?
O10 Si4 O9 111.42(10) . . ?
O11 Si4 O9 108.54(11) . . ?
O10 Si4 C40 111.07(14) . . ?
O11 Si4 C40 105.60(14) . . ?
O9 Si4 C40 109.36(13) . . ?
O14 Si6 O13 111.73(11) . . ?
O14 Si6 O6 110.84(10) . . ?
O13 Si6 O6 107.58(10) . . ?
O14 Si6 C48 109.56(11) . . ?
O13 Si6 C48 105.53(12) . . ?
O6 Si6 C48 111.48(11) . . ?
O8 Si1 O18 111.11(10) . . ?
O8 Si1 O7 110.12(10) . . ?
O18 Si1 O7 108.66(10) . . ?
O8 Si1 C28 111.96(11) . . ?
O18 Si1 C28 104.83(12) . . ?
O7 Si1 C28 110.00(12) . . ?
Si6 O14 Sb1 141.09(11) . . ?
Si3 O16 Sb1 138.97(11) . . ?
Si1 O8 Sb1 138.61(11) . . ?
Sb2 O2 Sb3 93.20(7) . . ?
Si3 O15 Sb2 134.18(10) . . ?
Sb2 O1 Sb3 92.51(7) . . ?
Si1 O7 Sb3 135.21(11) . . ?
Si2 O17 Si3 150.60(13) . . ?
Sb3 O5 Sb2 95.57(7) . . ?
Sb3 O5 Sb1 131.79(8) . . ?
Sb2 O5 Sb1 132.64(8) . . ?
Si6 O6 Sb2 133.29(11) . . ?
Si4 O10 Sb1 141.54(11) . . ?
Si2 O18 Si1 142.80(12) . . ?
Si4 O9 Sb3 135.35(11) . . ?
Si5 O13 Si6 145.59(13) . . ?
Si5 O11 Si4 145.05(14) . . ?
C14 C15 C10 120.0(3) . . ?
C22 C20 C19 119.7(3) . . ?
C6 C1 C2 118.8(2) . . ?
C6 C1 Sb1 121.3(2) . . ?
C2 C1 Sb1 119.79(19) . . ?
C20 C19 C21 120.2(3) . . ?
C20 C19 Sb3 120.6(2) . . ?
C21 C19 Sb3 119.1(2) . . ?
C20 C22 C24 121.1(3) . . ?
C23 C21 C19 119.3(3) . . ?
C3 C2 C1 120.3(3) . . ?
C11 C10 C15 119.8(2) . . ?
C11 C10 Sb2 119.4(2) . . ?
C15 C10 Sb2 120.8(2) . . ?
C39 C36 C38 109.5(2) . . ?
C39 C36 C37 108.8(2) . . ?
C38 C36 C37 108.4(2) . . ?
C39 C36 Si3 110.49(18) . . ?
C38 C36 Si3 110.77(19) . . ?
C37 C36 Si3 108.74(18) . . ?
C1 C6 C5 120.6(3) . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C7 120.9(3) . . ?
C5 C4 C7 121.6(3) . . ?
C35 C32 C34 109.2(3) . . ?
C35 C32 C33 109.0(2) . . ?
C34 C32 C33 109.3(2) . . ?
C35 C32 Si2 109.9(2) . . ?
C34 C32 Si2 109.18(19) . . ?
C33 C32 Si2 110.2(2) . . ?
C10 C11 C13 119.1(3) . . ?
C21 C23 C24 121.6(3) . . ?
C6 C5 C4 121.1(3) . . ?
C12 C14 C15 121.5(3) . . ?
C23 C24 C22 118.1(3) . . ?
C23 C24 C25 120.8(3) . . ?
C22 C24 C25 121.0(3) . . ?
C2 C3 C4 121.7(3) . . ?
C50 C48 C49 109.6(3) . . ?
C50 C48 C51 109.0(3) . . ?
C49 C48 C51 109.0(2) . . ?
C50 C48 Si6 110.77(19) . . ?
C49 C48 Si6 109.9(2) . . ?
C51 C48 Si6 108.63(19) . . ?
C30 C28 C29 109.0(3) . . ?
C30 C28 C31 108.9(3) . . ?
C29 C28 C31 109.1(3) . . ?
C30 C28 Si1 112.1(2) . . ?
C29 C28 Si1 109.1(2) . . ?
C31 C28 Si1 108.61(19) . . ?
C12 C13 C11 121.8(3) . . ?
C41 C40 C0AA 108.5(10) . . ?
C42A C40 C43 110.6(4) . . ?
C41 C40 C42 113.1(8) . . ?
C0AA C40 C42 106.6(10) . . ?
C42A C40 C41A 110.7(4) . . ?
C43 C40 C41A 105.9(3) . . ?
C41 C40 Si4 110.0(5) . . ?
C42A C40 Si4 111.0(3) . . ?
C0AA C40 Si4 110.0(6) . . ?
C43 C40 Si4 111.0(3) . . ?
C42 C40 Si4 108.7(5) . . ?
C41A C40 Si4 107.5(2) . . ?
C45 C44 C46 109.7(3) . . ?
C45 C44 C47 109.8(3) . . ?
C46 C44 C47 108.4(3) . . ?
C45 C44 Si5 110.5(2) . . ?
C46 C44 Si5 107.9(2) . . ?
C47 C44 Si5 110.4(2) . . ?
C27 C25 C26 111.1(3) . . ?
C27 C25 C24 112.1(3) . . ?
C26 C25 C24 110.1(3) . . ?
C4 C7 C9 110.7(3) . . ?
C4 C7 C8 111.4(3) . . ?
C9 C7 C8 111.3(3) . . ?
C14 C12 C13 117.7(3) . . ?
C14 C12 C16B 132.8(5) . . ?
C13 C12 C16B 107.9(5) . . ?
C14 C12 C16A 115.4(3) . . ?
C13 C12 C16A 126.7(3) . . ?
C12 C16B C18A 106.0(7) . . ?
C12 C16B C17 106.9(6) . . ?
C18A C16B C17 113.1(8) . . ?
N1 C54 C55 178.7(4) . . ?
N2 C52 C53 179.3(5) . . ?
N3 C56 C57 179.0(4) . . ?
N4 C59 C58 177.7(7) . . ?
N5 C61 C60 174.5(10) . . ?
C17 C16A C18B 108.3(4) . . ?
C17 C16A C12 113.0(4) . . ?
C18B C16A C12 108.0(4) . . ?
N0AA C1AA C58 177(3) . . ?

_refine_diff_density_max         0.886
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.079

