# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_vb664
_database_code_depnum_ccdc_archive 'CCDC 1420219'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-12-03 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         'C62 H101 N O22 P6 Sb4'
_chemical_formula_sum            'C62 H101 N O22 P6 Sb4'
_chemical_formula_weight         1885.25

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'
P P 0.1023 0.0942 '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                   13.7494(11)
_cell_length_b                   17.0061(14)
_cell_length_c                   19.0775(16)
_cell_angle_alpha                74.8200(10)
_cell_angle_beta                 83.9290(10)
_cell_angle_gamma                70.7270(10)
_cell_volume                     4062.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7729
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.00

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.499
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7057
_exptl_absorpt_correction_T_max  0.7536
_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            43677
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.307
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16508
_reflns_number_gt                15491
_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)+(0.0345P)²+2.8060P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16508
_refine_ls_number_parameters     857
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.004
_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
Sb1 Sb 1.05268(2) 0.15059(2) 0.76619(2) 0.01457(4) Uani 1 1 d . . . . .
Sb2 Sb 0.84778(2) 0.08814(2) 0.72332(2) 0.01426(4) Uani 1 1 d . . . . .
Sb3 Sb 0.68207(2) 0.30448(2) 0.71729(2) 0.01440(4) Uani 1 1 d . . . . .
P4 P 0.82486(4) 0.42291(4) 0.62316(3) 0.01570(11) Uani 1 1 d . . . . .
P3 P 0.67190(4) 0.14150(4) 0.85026(3) 0.01636(11) Uani 1 1 d . . . . .
P6 P 0.96341(4) 0.17435(4) 0.92812(3) 0.01662(11) Uani 1 1 d . . . . .
P5 P 1.10920(4) 0.32754(4) 0.73874(3) 0.01679(11) Uani 1 1 d . . . . .
P1 P 0.99889(4) 0.15959(4) 0.59737(3) 0.01632(11) Uani 1 1 d . . . . .
O5 O 1.14470(11) 0.22920(10) 0.75661(9) 0.0184(3) Uani 1 1 d . . . . .
O3 O 0.94427(11) 0.25862(9) 0.74897(8) 0.0154(3) Uani 1 1 d . . . . .
O2 O 0.96238(11) 0.08108(9) 0.77803(8) 0.0162(3) Uani 1 1 d . . . . .
O12 O 0.74275(11) 0.37769(10) 0.63176(8) 0.0167(3) Uani 1 1 d . . . . .
C1 C 1.19094(17) 0.04831(14) 0.77172(12) 0.0182(4) Uani 1 1 d . . . . .
O14 O 0.85152(11) 0.43287(9) 0.69607(8) 0.0164(3) Uani 1 1 d . . . . .
O6 O 0.93660(11) 0.09785(10) 0.63002(8) 0.0175(3) Uani 1 1 d . . . . .
O13 O 0.74398(11) 0.33119(10) 0.79113(8) 0.0157(3) Uani 1 1 d . . . . .
O18 O 0.88730(12) 0.12497(10) 0.95102(9) 0.0242(4) Uani 1 1 d . . . . .
O15 O 0.90852(12) 0.27087(10) 0.89558(8) 0.0181(3) Uani 1 1 d . . . . .
O17 O 1.08647(12) 0.36636(10) 0.65624(9) 0.0218(3) Uani 1 1 d . . . . .
O1 O 1.05872(11) 0.17298(10) 0.65451(8) 0.0171(3) Uani 1 1 d . . . . .
O4 O 1.04742(12) 0.13750(10) 0.87438(8) 0.0192(3) Uani 1 1 d . . . . .
O10 O 0.62166(11) 0.22796(10) 0.79521(8) 0.0186(3) Uani 1 1 d . . . . .
O7 O 0.80060(11) 0.21146(9) 0.70130(8) 0.0154(3) Uani 1 1 d . . . . .
P2 P 0.67050(4) 0.19496(4) 0.60468(3) 0.01716(11) Uani 1 1 d . . . . .
O9 O 0.72570(12) 0.10897(10) 0.65627(8) 0.0182(3) Uani 1 1 d . . . . .
O16 O 1.01917(11) 0.36624(10) 0.78760(8) 0.0178(3) Uani 1 1 d . . . . .
O20 O 0.74349(12) 0.22346(11) 0.54197(9) 0.0227(3) Uani 1 1 d . . . . .
O11 O 0.61646(12) 0.26768(10) 0.64229(9) 0.0194(3) Uani 1 1 d . . . . .
Sb4 Sb 0.87498(2) 0.34963(2) 0.79568(2) 0.01395(4) Uani 1 1 d . . . . .
O22 O 0.92319(11) 0.37544(10) 0.58608(8) 0.0180(3) Uani 1 1 d . . . . .
O8 O 0.75275(11) 0.07901(10) 0.81073(8) 0.0177(3) Uani 1 1 d . . . . .
O19 O 0.71454(12) 0.15312(11) 0.91482(9) 0.0233(3) Uani 1 1 d . . . . .
C11 C 0.98717(17) -0.09457(15) 0.73366(12) 0.0194(5) Uani 1 1 d . . . . .
H11 H 1.0390 -0.0696 0.7292 0.023 Uiso 1 1 calc R U . . .
C22 C 0.37878(17) 0.56212(15) 0.69914(13) 0.0206(5) Uani 1 1 d . . . . .
C19 C 0.54718(16) 0.41027(14) 0.71003(12) 0.0171(4) Uani 1 1 d . . . . .
C28 C 0.81188(17) 0.45098(14) 0.84700(12) 0.0178(4) Uani 1 1 d . . . . .
C45 C 0.56895(17) 0.09543(15) 0.88074(13) 0.0201(5) Uani 1 1 d . . . . .
C24 C 0.49816(17) 0.45280(14) 0.64406(12) 0.0193(5) Uani 1 1 d . . . . .
H24 H 0.5211 0.4311 0.6032 0.023 Uiso 1 1 calc R U . . .
C49 C 0.77329(18) 0.53090(14) 0.56787(13) 0.0216(5) Uani 1 1 d . . . . .
C23 C 0.41514(17) 0.52751(15) 0.63906(12) 0.0200(5) Uani 1 1 d . . . . .
H23 H 0.3831 0.5551 0.5947 0.024 Uiso 1 1 calc R U . . .
C10 C 0.88409(17) -0.04445(14) 0.73323(12) 0.0181(4) Uani 1 1 d . . . . .
C20 C 0.51162(17) 0.44366(15) 0.77053(13) 0.0206(5) Uani 1 1 d . . . . .
H20 H 0.5437 0.4158 0.8149 0.025 Uiso 1 1 calc R U . . .
C13 C 0.9366(2) -0.22188(15) 0.74754(14) 0.0254(5) Uani 1 1 d . . . . .
C30 C 0.71583(18) 0.50890(15) 0.82580(13) 0.0212(5) Uani 1 1 d . . . . .
H30 H 0.6853 0.5072 0.7852 0.025 Uiso 1 1 calc R U . . .
C12 C 1.01188(18) -0.18241(15) 0.74083(13) 0.0223(5) Uani 1 1 d . . . . .
H12 H 1.0809 -0.2157 0.7411 0.027 Uiso 1 1 calc R U . . .
C29 C 0.85822(18) 0.45475(15) 0.90657(13) 0.0229(5) Uani 1 1 d . . . . .
H29 H 0.9233 0.4169 0.9203 0.028 Uiso 1 1 calc R U . . .
C41 C 0.57325(18) 0.17799(15) 0.55909(13) 0.0218(5) Uani 1 1 d . . . . .
C31 C 0.66541(18) 0.56928(15) 0.86501(13) 0.0230(5) Uani 1 1 d . . . . .
H31 H 0.6011 0.6079 0.8503 0.028 Uiso 1 1 calc R U . . .
C21 C 0.42858(18) 0.51830(15) 0.76509(13) 0.0226(5) Uani 1 1 d . . . . .
H21 H 0.4055 0.5397 0.8061 0.027 Uiso 1 1 calc R U . . .
C4 C 1.37195(18) -0.09064(15) 0.77252(14) 0.0241(5) Uani 1 1 d . . . . .
C2 C 1.27707(18) 0.06008(16) 0.73047(14) 0.0251(5) Uani 1 1 d . . . . .
H2 H 1.2750 0.1143 0.7024 0.030 Uiso 1 1 calc R U . . .
C15 C 0.80815(19) -0.08306(16) 0.74029(16) 0.0300(6) Uani 1 1 d . . . . .
H15 H 0.7391 -0.0500 0.7405 0.036 Uiso 1 1 calc R U . . .
C37 C 1.09137(18) 0.11112(16) 0.53399(13) 0.0231(5) Uani 1 1 d . . . . .
C50 C 0.8607(2) 0.57000(16) 0.54531(15) 0.0314(6) Uani 1 1 d . . . . .
H50A H 0.9116 0.5364 0.5172 0.047 Uiso 1 1 calc R U . . .
H50B H 0.8336 0.6277 0.5166 0.047 Uiso 1 1 calc R U . . .
H50C H 0.8917 0.5705 0.5879 0.047 Uiso 1 1 calc R U . . .
C47 C 0.61489(19) 0.00461(16) 0.92907(14) 0.0288(6) Uani 1 1 d . . . . .
H47A H 0.6643 -0.0305 0.9012 0.043 Uiso 1 1 calc R U . . .
H47B H 0.6482 0.0078 0.9695 0.043 Uiso 1 1 calc R U . . .
H47C H 0.5608 -0.0201 0.9466 0.043 Uiso 1 1 calc R U . . .
C53 C 1.21593(17) 0.36121(15) 0.75237(13) 0.0216(5) Uani 1 1 d . . . . .
C57 C 1.02761(18) 0.16584(15) 1.00900(13) 0.0218(5) Uani 1 1 d . . . . .
C48 C 0.48966(19) 0.15316(16) 0.92361(14) 0.0274(5) Uani 1 1 d . . . . .
H48A H 0.5219 0.1558 0.9648 0.041 Uiso 1 1 calc R U . . .
H48B H 0.4634 0.2099 0.8930 0.041 Uiso 1 1 calc R U . . .
H48C H 0.4340 0.1300 0.9399 0.041 Uiso 1 1 calc R U . . .
C5 C 1.2849(2) -0.10115(16) 0.81347(15) 0.0315(6) Uani 1 1 d . . . . .
H5 H 1.2871 -0.1553 0.8416 0.038 Uiso 1 1 calc R U . . .
C32 C 0.70902(19) 0.57318(15) 0.92569(13) 0.0231(5) Uani 1 1 d . . . . .
C33 C 0.8069(2) 0.51547(16) 0.94554(14) 0.0274(5) Uani 1 1 d . . . . .
H33 H 0.8380 0.5178 0.9856 0.033 Uiso 1 1 calc R U . . .
C3 C 1.36577(18) -0.00892(16) 0.73125(14) 0.0265(5) Uani 1 1 d . . . . .
H3 H 1.4227 -0.0002 0.7034 0.032 Uiso 1 1 calc R U . . .
C27 C 0.22150(19) 0.67046(17) 0.63034(14) 0.0295(6) Uani 1 1 d . . . . .
H27A H 0.1674 0.7230 0.6315 0.044 Uiso 1 1 calc R U . . .
H27B H 0.2618 0.6785 0.5863 0.044 Uiso 1 1 calc R U . . .
H27C H 0.1920 0.6260 0.6321 0.044 Uiso 1 1 calc R U . . .
C44 C 0.6259(2) 0.11292(17) 0.51350(14) 0.0292(6) Uani 1 1 d . . . . .
H44A H 0.6710 0.1351 0.4778 0.044 Uiso 1 1 calc R U . . .
H44B H 0.6652 0.0599 0.5445 0.044 Uiso 1 1 calc R U . . .
H44C H 0.5746 0.1030 0.4896 0.044 Uiso 1 1 calc R U . . .
C51 C 0.7251(2) 0.52601(17) 0.50058(14) 0.0319(6) Uani 1 1 d . . . . .
H51A H 0.6704 0.5014 0.5157 0.048 Uiso 1 1 calc R U . . .
H51B H 0.6979 0.5827 0.4701 0.048 Uiso 1 1 calc R U . . .
H51C H 0.7767 0.4909 0.4740 0.048 Uiso 1 1 calc R U . . .
C43 C 0.5014(2) 0.1430(2) 0.61600(15) 0.0333(6) Uani 1 1 d . . . . .
H43A H 0.5403 0.0894 0.6465 0.050 Uiso 1 1 calc R U . . .
H43B H 0.4696 0.1833 0.6451 0.050 Uiso 1 1 calc R U . . .
H43C H 0.4491 0.1342 0.5922 0.050 Uiso 1 1 calc R U . . .
C25 C 0.29021(19) 0.64475(15) 0.69551(14) 0.0252(5) Uani 1 1 d . . . . .
H25 H 0.2472 0.6359 0.7394 0.030 Uiso 1 1 calc R U . . .
C60 C 1.0766(2) 0.07108(16) 1.04548(14) 0.0285(5) Uani 1 1 d . . . . .
H60A H 1.0240 0.0439 1.0585 0.043 Uiso 1 1 calc R U . . .
H60B H 1.1255 0.0437 1.0125 0.043 Uiso 1 1 calc R U . . .
H60C H 1.1111 0.0660 1.0884 0.043 Uiso 1 1 calc R U . . .
C46 C 0.51802(19) 0.09093(17) 0.81477(14) 0.0277(5) Uani 1 1 d . . . . .
H46A H 0.5680 0.0547 0.7881 0.042 Uiso 1 1 calc R U . . .
H46B H 0.4624 0.0677 0.8309 0.042 Uiso 1 1 calc R U . . .
H46C H 0.4918 0.1475 0.7840 0.042 Uiso 1 1 calc R U . . .
C40 C 1.0332(2) 0.10905(18) 0.47053(14) 0.0300(6) Uani 1 1 d . . . . .
H40A H 0.9955 0.1666 0.4461 0.045 Uiso 1 1 calc R U . . .
H40B H 1.0815 0.0821 0.4370 0.045 Uiso 1 1 calc R U . . .
H40C H 0.9861 0.0771 0.4887 0.045 Uiso 1 1 calc R U . . .
C56 C 1.30878(19) 0.32047(17) 0.70745(15) 0.0289(6) Uani 1 1 d . . . . .
H56A H 1.2923 0.3401 0.6569 0.043 Uiso 1 1 calc R U . . .
H56B H 1.3666 0.3367 0.7153 0.043 Uiso 1 1 calc R U . . .
H56C H 1.3257 0.2591 0.7220 0.043 Uiso 1 1 calc R U . . .
C54 C 1.2417(2) 0.3303(2) 0.83273(15) 0.0333(6) Uani 1 1 d . . . . .
H54A H 1.1833 0.3560 0.8607 0.050 Uiso 1 1 calc R U . . .
H54B H 1.2585 0.2690 0.8474 0.050 Uiso 1 1 calc R U . . .
H54C H 1.2994 0.3465 0.8407 0.050 Uiso 1 1 calc R U . . .
C55 C 1.1839(2) 0.45935(17) 0.72830(18) 0.0363(7) Uani 1 1 d . . . . .
H55A H 1.1679 0.4777 0.6776 0.055 Uiso 1 1 calc R U . . .
H55B H 1.1242 0.4835 0.7560 0.055 Uiso 1 1 calc R U . . .
H55C H 1.2393 0.4784 0.7362 0.055 Uiso 1 1 calc R U . . .
C16 C 0.9680(2) -0.31863(16) 0.75769(15) 0.0315(6) Uani 1 1 d . . . . .
H16 H 1.0329 -0.3361 0.7306 0.038 Uiso 1 1 calc R U . . .
C34 C 0.6517(2) 0.63638(17) 0.97077(14) 0.0276(5) Uani 1 1 d . . . . .
H34 H 0.5880 0.6734 0.9457 0.033 Uiso 1 1 calc R U . . .
C52 C 0.69117(19) 0.58421(15) 0.61293(14) 0.0272(5) Uani 1 1 d . . . . .
H52A H 0.6366 0.5593 0.6269 0.041 Uiso 1 1 calc R U . . .
H52B H 0.7218 0.5847 0.6557 0.041 Uiso 1 1 calc R U . . .
H52C H 0.6637 0.6419 0.5844 0.041 Uiso 1 1 calc R U . . .
C35 C 0.7141(2) 0.69378(17) 0.97650(15) 0.0306(6) Uani 1 1 d . . . . .
H35A H 0.6761 0.7331 1.0053 0.046 Uiso 1 1 calc R U . . .
H35B H 0.7786 0.6589 0.9991 0.046 Uiso 1 1 calc R U . . .
H35C H 0.7269 0.7254 0.9288 0.046 Uiso 1 1 calc R U . . .
C58 C 1.1111(2) 0.21002(18) 0.98796(15) 0.0336(6) Uani 1 1 d . . . . .
H58A H 1.0797 0.2696 0.9651 0.050 Uiso 1 1 calc R U . . .
H58B H 1.1456 0.2052 1.0308 0.050 Uiso 1 1 calc R U . . .
H58C H 1.1600 0.1829 0.9549 0.050 Uiso 1 1 calc R U . . .
C42 C 0.5126(2) 0.26357(17) 0.50985(16) 0.0341(6) Uani 1 1 d . . . . .
H42A H 0.5585 0.2849 0.4744 0.051 Uiso 1 1 calc R U . . .
H42B H 0.4603 0.2552 0.4857 0.051 Uiso 1 1 calc R U . . .
H42C H 0.4808 0.3043 0.5386 0.051 Uiso 1 1 calc R U . . .
C38 C 1.1637(2) 0.1653(2) 0.50602(16) 0.0373(7) Uani 1 1 d . . . . .
H38A H 1.1244 0.2222 0.4810 0.056 Uiso 1 1 calc R U . . .
H38B H 1.1975 0.1684 0.5463 0.056 Uiso 1 1 calc R U . . .
H38C H 1.2144 0.1393 0.4732 0.056 Uiso 1 1 calc R U . . .
C6 C 1.19526(19) -0.03290(16) 0.81327(14) 0.0278(5) Uani 1 1 d . . . . .
H6 H 1.1382 -0.0416 0.8409 0.033 Uiso 1 1 calc R U . . .
C59 C 0.9467(2) 0.21031(18) 1.06016(14) 0.0339(6) Uani 1 1 d . . . . .
H59A H 0.9165 0.2698 1.0366 0.051 Uiso 1 1 calc R U . . .
H59B H 0.8939 0.1832 1.0719 0.051 Uiso 1 1 calc R U . . .
H59C H 0.9791 0.2057 1.1039 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8344(2) -0.17076(17) 0.74711(17) 0.0347(6) Uani 1 1 d . . . . .
H14 H 0.7825 -0.1957 0.7515 0.042 Uiso 1 1 calc R U . . .
C62 C 0.3612(2) 0.65971(18) -0.04655(16) 0.0350(6) Uani 1 1 d . . . . .
C7 C 1.47075(19) -0.16492(16) 0.77536(16) 0.0312(6) Uani 1 1 d . . . . .
H7 H 1.4537 -0.2180 0.7963 0.037 Uiso 1 1 calc R U . . .
C39 C 1.1524(2) 0.01987(17) 0.57417(15) 0.0322(6) Uani 1 1 d . . . . .
H39A H 1.1882 0.0225 0.6136 0.048 Uiso 1 1 calc R U . . .
H39B H 1.1058 -0.0125 0.5929 0.048 Uiso 1 1 calc R U . . .
H39C H 1.2013 -0.0075 0.5412 0.048 Uiso 1 1 calc R U . . .
C36 C 0.6217(2) 0.58950(19) 1.04535(15) 0.0366(6) Uani 1 1 d . . . . .
H36A H 0.5855 0.6305 1.0731 0.055 Uiso 1 1 calc R U . . .
H36B H 0.5779 0.5579 1.0396 0.055 Uiso 1 1 calc R U . . .
H36C H 0.6827 0.5506 1.0704 0.055 Uiso 1 1 calc R U . . .
C26 C 0.3324(2) 0.71698(17) 0.69738(17) 0.0369(6) Uani 1 1 d . . . . .
H26A H 0.2763 0.7693 0.6951 0.055 Uiso 1 1 calc R U . . .
H26B H 0.3688 0.7022 0.7416 0.055 Uiso 1 1 calc R U . . .
H26C H 0.3785 0.7247 0.6566 0.055 Uiso 1 1 calc R U . . .
C9 C 1.5205(2) -0.1705(2) 0.70088(19) 0.0468(8) Uani 1 1 d . . . . .
H9A H 1.5826 -0.2186 0.7062 0.070 Uiso 1 1 calc R U . . .
H9B H 1.4736 -0.1777 0.6710 0.070 Uiso 1 1 calc R U . . .
H9C H 1.5368 -0.1187 0.6785 0.070 Uiso 1 1 calc R U . . .
C8 C 1.5469(2) -0.16032(19) 0.82540(19) 0.0439(8) Uani 1 1 d . . . . .
H8A H 1.6091 -0.2077 0.8267 0.066 Uiso 1 1 calc R U . . .
H8B H 1.5623 -0.1074 0.8076 0.066 Uiso 1 1 calc R U . . .
H8C H 1.5172 -0.1629 0.8735 0.066 Uiso 1 1 calc R U . . .
N1 N 0.3841(3) 0.6525(2) -0.10385(16) 0.0592(8) Uani 1 1 d . . . . .
C17 C 0.9880(4) -0.3642(2) 0.8372(2) 0.0749(14) Uani 1 1 d . . . . .
H17A H 1.0369 -0.3452 0.8551 0.112 Uiso 1 1 calc R U . . .
H17B H 0.9246 -0.3511 0.8648 0.112 Uiso 1 1 calc R U . . .
H17C H 1.0151 -0.4250 0.8420 0.112 Uiso 1 1 calc R U . . .
C18 C 0.8912(4) -0.3487(2) 0.7300(3) 0.0836(16) Uani 1 1 d . . . . .
H18A H 0.8784 -0.3201 0.6797 0.125 Uiso 1 1 calc R U . . .
H18B H 0.9184 -0.4096 0.7349 0.125 Uiso 1 1 calc R U . . .
H18C H 0.8280 -0.3356 0.7577 0.125 Uiso 1 1 calc R U . . .
C61 C 0.3328(2) 0.6690(2) 0.02641(16) 0.0416(7) Uani 1 1 d . . . . .
H61A H 0.3635 0.6155 0.0603 0.062 Uiso 1 1 calc R U . . .
H61B H 0.2592 0.6853 0.0324 0.062 Uiso 1 1 calc R U . . .
H61C H 0.3568 0.7125 0.0352 0.062 Uiso 1 1 calc R U . . .
O23 O 0.92624(12) 0.24538(10) 0.55495(8) 0.0195(3) Uani 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
Sb1 O3 1.9196(14) . ?
Sb1 O2 1.9389(15) . ?
Sb1 O4 2.0134(15) . ?
Sb1 O1 2.0615(15) . ?
Sb1 O5 2.0884(15) . ?
Sb1 C1 2.101(2) . ?
Sb2 O7 1.9218(14) . ?
Sb2 O2 1.9350(15) . ?
Sb2 O8 2.0123(15) . ?
Sb2 O6 2.0508(15) . ?
Sb2 O9 2.0984(15) . ?
Sb2 C10 2.103(2) . ?
Sb3 O7 1.9228(14) . ?
Sb3 O13 1.9389(15) . ?
Sb3 O10 2.0080(15) . ?
Sb3 O12 2.0597(15) . ?
Sb3 O11 2.0898(15) . ?
Sb3 C19 2.102(2) . ?
P4 O22 1.5350(16) . ?
P4 O12 1.5365(16) . ?
P4 O14 1.5395(16) . ?
P4 C49 1.809(2) . ?
P3 O19 1.5021(17) . ?
P3 O8 1.5480(16) . ?
P3 O10 1.5545(16) . ?
P3 C45 1.810(2) . ?
P6 O18 1.5108(17) . ?
P6 O4 1.5447(16) . ?
P6 O15 1.5483(16) . ?
P6 C57 1.808(2) . ?
P5 O5 1.5325(16) . ?
P5 O16 1.5406(16) . ?
P5 O17 1.5604(17) . ?
P5 C53 1.806(2) . ?
P1 O1 1.5363(16) . ?
P1 O6 1.5371(16) . ?
P1 O23 1.5400(16) . ?
P1 C37 1.806(2) . ?
O3 Sb4 1.9148(14) . ?
C1 C6 1.386(3) . ?
C1 C2 1.392(3) . ?
O14 Sb4 2.0343(15) . ?
O13 Sb4 1.9417(14) . ?
O15 Sb4 2.0199(15) . ?
P2 O11 1.5302(16) . ?
P2 O9 1.5345(16) . ?
P2 O20 1.5610(17) . ?
P2 C41 1.806(2) . ?
O16 Sb4 2.0775(15) . ?
Sb4 C28 2.097(2) . ?
C11 C12 1.390(3) . ?
C11 C10 1.392(3) . ?
C11 H11 0.9300 . ?
C22 C23 1.396(3) . ?
C22 C21 1.400(3) . ?
C22 C25 1.517(3) . ?
C19 C20 1.391(3) . ?
C19 C24 1.393(3) . ?
C28 C29 1.385(3) . ?
C28 C30 1.387(3) . ?
C45 C48 1.532(3) . ?
C45 C46 1.534(3) . ?
C45 C47 1.539(3) . ?
C24 C23 1.389(3) . ?
C24 H24 0.9300 . ?
C49 C50 1.530(3) . ?
C49 C52 1.537(3) . ?
C49 C51 1.539(3) . ?
C23 H23 0.9300 . ?
C10 C15 1.384(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9300 . ?
C13 C14 1.387(4) . ?
C13 C12 1.387(3) . ?
C13 C16 1.521(3) . ?
C30 C31 1.385(3) . ?
C30 H30 0.9300 . ?
C12 H12 0.9300 . ?
C29 C33 1.388(3) . ?
C29 H29 0.9300 . ?
C41 C43 1.527(3) . ?
C41 C42 1.531(3) . ?
C41 C44 1.532(3) . ?
C31 C32 1.385(3) . ?
C31 H31 0.9300 . ?
C21 H21 0.9300 . ?
C4 C3 1.386(3) . ?
C4 C5 1.395(3) . ?
C4 C7 1.514(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9300 . ?
C15 C14 1.387(4) . ?
C15 H15 0.9300 . ?
C37 C39 1.534(4) . ?
C37 C40 1.534(3) . ?
C37 C38 1.536(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C53 C54 1.524(3) . ?
C53 C56 1.530(3) . ?
C53 C55 1.532(3) . ?
C57 C60 1.527(3) . ?
C57 C58 1.535(3) . ?
C57 C59 1.538(3) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9300 . ?
C32 C33 1.399(3) . ?
C32 C34 1.516(3) . ?
C33 H33 0.9300 . ?
C3 H3 0.9300 . ?
C27 C25 1.523(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C25 C26 1.531(4) . ?
C25 H25 0.9800 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C16 C18 1.508(5) . ?
C16 C17 1.519(5) . ?
C16 H16 0.9800 . ?
C34 C35 1.526(4) . ?
C34 C36 1.526(4) . ?
C34 H34 0.9800 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C6 H6 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C14 H14 0.9300 . ?
C62 N1 1.132(4) . ?
C62 C61 1.440(4) . ?
C7 C8 1.522(4) . ?
C7 C9 1.523(4) . ?
C7 H7 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?

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 O2 95.38(6) . . ?
O3 Sb1 O4 93.33(6) . . ?
O2 Sb1 O4 89.80(6) . . ?
O3 Sb1 O1 84.00(6) . . ?
O2 Sb1 O1 93.72(6) . . ?
O4 Sb1 O1 175.76(6) . . ?
O3 Sb1 O5 82.52(6) . . ?
O2 Sb1 O5 177.12(6) . . ?
O4 Sb1 O5 88.36(6) . . ?
O1 Sb1 O5 88.03(6) . . ?
O3 Sb1 C1 167.52(8) . . ?
O2 Sb1 C1 95.82(8) . . ?
O4 Sb1 C1 92.21(8) . . ?
O1 Sb1 C1 89.79(7) . . ?
O5 Sb1 C1 86.46(7) . . ?
O7 Sb2 O2 92.33(6) . . ?
O7 Sb2 O8 92.57(6) . . ?
O2 Sb2 O8 94.27(6) . . ?
O7 Sb2 O6 87.33(6) . . ?
O2 Sb2 O6 89.66(6) . . ?
O8 Sb2 O6 176.07(6) . . ?
O7 Sb2 O9 82.13(6) . . ?
O2 Sb2 O9 173.37(6) . . ?
O8 Sb2 O9 89.65(6) . . ?
O6 Sb2 O9 86.45(6) . . ?
O7 Sb2 C10 170.55(8) . . ?
O2 Sb2 C10 96.68(8) . . ?
O8 Sb2 C10 89.60(7) . . ?
O6 Sb2 C10 89.88(7) . . ?
O9 Sb2 C10 88.69(8) . . ?
O7 Sb3 O13 95.63(6) . . ?
O7 Sb3 O10 93.62(6) . . ?
O13 Sb3 O10 89.82(6) . . ?
O7 Sb3 O12 84.34(6) . . ?
O13 Sb3 O12 94.38(6) . . ?
O10 Sb3 O12 175.49(6) . . ?
O7 Sb3 O11 82.62(6) . . ?
O13 Sb3 O11 176.21(6) . . ?
O10 Sb3 O11 86.94(6) . . ?
O12 Sb3 O11 88.80(6) . . ?
O7 Sb3 C19 167.19(8) . . ?
O13 Sb3 C19 95.22(8) . . ?
O10 Sb3 C19 93.19(7) . . ?
O12 Sb3 C19 88.07(7) . . ?
O11 Sb3 C19 86.92(7) . . ?
O22 P4 O12 111.07(9) . . ?
O22 P4 O14 109.82(9) . . ?
O12 P4 O14 112.49(9) . . ?
O22 P4 C49 108.95(10) . . ?
O12 P4 C49 108.55(10) . . ?
O14 P4 C49 105.77(10) . . ?
O19 P3 O8 112.88(9) . . ?
O19 P3 O10 112.76(9) . . ?
O8 P3 O10 110.00(9) . . ?
O19 P3 C45 108.96(10) . . ?
O8 P3 C45 106.52(10) . . ?
O10 P3 C45 105.24(10) . . ?
O18 P6 O4 113.05(10) . . ?
O18 P6 O15 111.55(9) . . ?
O4 P6 O15 109.92(9) . . ?
O18 P6 C57 107.23(10) . . ?
O4 P6 C57 107.31(10) . . ?
O15 P6 C57 107.51(10) . . ?
O5 P5 O16 113.56(9) . . ?
O5 P5 O17 111.05(9) . . ?
O16 P5 O17 112.45(9) . . ?
O5 P5 C53 108.24(10) . . ?
O16 P5 C53 107.08(10) . . ?
O17 P5 C53 103.81(10) . . ?
O1 P1 O6 112.96(9) . . ?
O1 P1 O23 111.52(9) . . ?
O6 P1 O23 109.21(9) . . ?
O1 P1 C37 107.92(10) . . ?
O6 P1 C37 106.60(10) . . ?
O23 P1 C37 108.41(10) . . ?
P5 O5 Sb1 127.03(9) . . ?
Sb4 O3 Sb1 140.10(8) . . ?
Sb2 O2 Sb1 133.32(8) . . ?
P4 O12 Sb3 135.35(9) . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 Sb1 120.06(17) . . ?
C2 C1 Sb1 120.50(17) . . ?
P4 O14 Sb4 131.09(9) . . ?
P1 O6 Sb2 130.33(9) . . ?
Sb3 O13 Sb4 132.81(8) . . ?
P6 O15 Sb4 137.13(9) . . ?
P1 O1 Sb1 135.32(9) . . ?
P6 O4 Sb1 133.71(9) . . ?
P3 O10 Sb3 132.12(9) . . ?
Sb2 O7 Sb3 139.86(8) . . ?
O11 P2 O9 114.50(9) . . ?
O11 P2 O20 110.60(9) . . ?
O9 P2 O20 111.97(9) . . ?
O11 P2 C41 107.51(10) . . ?
O9 P2 C41 107.34(10) . . ?
O20 P2 C41 104.24(10) . . ?
P2 O9 Sb2 125.02(9) . . ?
P5 O16 Sb4 125.06(9) . . ?
P2 O11 Sb3 126.04(9) . . ?
O3 Sb4 O13 90.96(6) . . ?
O3 Sb4 O15 92.28(6) . . ?
O13 Sb4 O15 94.69(6) . . ?
O3 Sb4 O14 88.77(6) . . ?
O13 Sb4 O14 90.25(6) . . ?
O15 Sb4 O14 174.93(6) . . ?
O3 Sb4 O16 83.37(6) . . ?
O13 Sb4 O16 172.75(6) . . ?
O15 Sb4 O16 90.06(6) . . ?
O14 Sb4 O16 85.13(6) . . ?
O3 Sb4 C28 174.88(8) . . ?
O13 Sb4 C28 94.16(8) . . ?
O15 Sb4 C28 87.39(7) . . ?
O14 Sb4 C28 91.12(7) . . ?
O16 Sb4 C28 91.51(7) . . ?
P3 O8 Sb2 136.96(9) . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C23 C22 C21 117.5(2) . . ?
C23 C22 C25 123.1(2) . . ?
C21 C22 C25 119.4(2) . . ?
C20 C19 C24 119.1(2) . . ?
C20 C19 Sb3 119.39(17) . . ?
C24 C19 Sb3 121.27(16) . . ?
C29 C28 C30 119.9(2) . . ?
C29 C28 Sb4 121.20(17) . . ?
C30 C28 Sb4 118.43(17) . . ?
C48 C45 C46 109.8(2) . . ?
C48 C45 C47 110.8(2) . . ?
C46 C45 C47 110.0(2) . . ?
C48 C45 P3 108.18(16) . . ?
C46 C45 P3 109.53(16) . . ?
C47 C45 P3 108.57(16) . . ?
C23 C24 C19 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C50 C49 C52 110.0(2) . . ?
C50 C49 C51 110.5(2) . . ?
C52 C49 C51 110.5(2) . . ?
C50 C49 P4 109.05(16) . . ?
C52 C49 P4 108.60(16) . . ?
C51 C49 P4 108.11(17) . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C15 C10 C11 119.4(2) . . ?
C15 C10 Sb2 121.65(17) . . ?
C11 C10 Sb2 118.97(16) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C14 C13 C12 117.8(2) . . ?
C14 C13 C16 122.5(2) . . ?
C12 C13 C16 119.7(2) . . ?
C31 C30 C28 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C28 C30 H30 120.0 . . ?
C13 C12 C11 121.9(2) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C28 C29 C33 119.5(2) . . ?
C28 C29 H29 120.2 . . ?
C33 C29 H29 120.2 . . ?
C43 C41 C42 110.3(2) . . ?
C43 C41 C44 109.7(2) . . ?
C42 C41 C44 109.9(2) . . ?
C43 C41 P2 108.97(17) . . ?
C42 C41 P2 108.97(17) . . ?
C44 C41 P2 109.01(16) . . ?
C30 C31 C32 121.2(2) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C20 C21 C22 121.4(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C3 C4 C5 117.5(2) . . ?
C3 C4 C7 121.3(2) . . ?
C5 C4 C7 121.2(2) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C10 C15 C14 120.4(2) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C39 C37 C40 110.7(2) . . ?
C39 C37 C38 110.5(2) . . ?
C40 C37 C38 110.0(2) . . ?
C39 C37 P1 108.11(17) . . ?
C40 C37 P1 108.74(17) . . ?
C38 C37 P1 108.72(17) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C54 C53 C56 109.7(2) . . ?
C54 C53 C55 110.6(2) . . ?
C56 C53 C55 110.9(2) . . ?
C54 C53 P5 108.45(17) . . ?
C56 C53 P5 108.70(17) . . ?
C55 C53 P5 108.45(16) . . ?
C60 C57 C58 109.9(2) . . ?
C60 C57 C59 110.3(2) . . ?
C58 C57 C59 110.1(2) . . ?
C60 C57 P6 108.97(17) . . ?
C58 C57 P6 109.31(17) . . ?
C59 C57 P6 108.14(17) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C31 C32 C33 118.1(2) . . ?
C31 C32 C34 121.3(2) . . ?
C33 C32 C34 120.6(2) . . ?
C29 C33 C32 121.2(2) . . ?
C29 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C2 C3 C4 121.7(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C22 C25 C27 114.0(2) . . ?
C22 C25 C26 109.5(2) . . ?
C27 C25 C26 110.8(2) . . ?
C22 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C18 C16 C17 109.2(3) . . ?
C18 C16 C13 114.2(3) . . ?
C17 C16 C13 110.5(2) . . ?
C18 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C13 C16 H16 107.6 . . ?
C32 C34 C35 111.2(2) . . ?
C32 C34 C36 110.7(2) . . ?
C35 C34 C36 112.0(2) . . ?
C32 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
C36 C34 H34 107.6 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
N1 C62 C61 179.5(4) . . ?
C4 C7 C8 110.4(2) . . ?
C4 C7 C9 113.3(2) . . ?
C8 C7 C9 110.3(2) . . ?
C4 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

_refine_diff_density_max         0.951
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_vb625
_database_code_depnum_ccdc_archive 'CCDC 1420220'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_vb625               
;
RESPONSE: The residual electron density found appears around
phenyl ring and also near to the metal centres. Thus,such residual density
is likely not from any unaccounted atom types, which could not modelled.The mass spectral data and
elemental measurments also supports the reported solid state structure.
;
_vrf_PLAT334_vb625               
;
RESPONSE: These alerts are generated because there is a large disorder in the phenyl ring. 
;
_vrf_PLAT342_vb625               
;
RESPONSE: These alerts are generated because there is a large disorder in the phenyl ring.
;
_vrf_PLAT411_vb625               
;
RESPONSE: These alerts are generated because there is a large amount of disorder in the structure. Short
contacts between disordered fragments are to be expected. 
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H92 O26 P8 Sb4'
_chemical_formula_sum            'C88 H92 O26 P8 Sb4'
_chemical_formula_weight         2300.37

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'
P P 0.1023 0.0942 '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      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   13.1600(14)
_cell_length_b                   13.1600(14)
_cell_length_c                   26.614(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4609.1(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7409
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.89

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.374
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7706
_exptl_absorpt_correction_T_max  08416
_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                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24759
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.530
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4738
_reflns_number_gt                4566
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_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)+(0.1203P)²+13.4446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2116 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4738
_refine_ls_number_parameters     267
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_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
Sb1 Sb 0.62856(4) 0.04214(4) 0.15822(3) 0.0344(2) Uani 1 1 d . . . . .
P2 P 0.6417(2) 0.1998(2) 0.25799(13) 0.0437(7) Uani 1 1 d . . . . .
P3 P 0.4439(2) 0.1654(2) 0.10238(12) 0.0400(6) Uani 1 1 d . . . . .
O3 O 0.5508(6) 0.2014(5) 0.2935(3) 0.0393(16) Uani 1 1 d . . . . .
O7 O 0.5562(6) 0.1315(6) 0.1070(4) 0.0455(18) Uani 1 1 d . . . . .
O1 O 0.6132(7) 0.1528(6) 0.2081(4) 0.052(2) Uani 1 1 d . . . . .
O8 O 0.3735(6) 0.0707(6) 0.1071(3) 0.0420(17) Uani 1 1 d . . . . .
O4 O 0.5000 0.0000 0.1850(5) 0.041(2) Uani 1 2 d S T P . .
O2 O 0.7340(7) 0.1474(9) 0.2792(4) 0.064(3) Uani 1 1 d . . . . .
O6 O 0.4144(8) 0.2503(6) 0.1373(4) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.4315(9) 0.2115(9) 0.0396(5) 0.047(3) Uani 1 1 d . . . . .
C4 C 0.4151(18) 0.2866(14) -0.0566(8) 0.086(6) Uani 1 1 d . . . . .
H4 H 0.4092 0.3117 -0.0892 0.103 Uiso 1 1 calc R U . . .
C2 C 0.3786(11) 0.3034(13) 0.0303(7) 0.065(4) Uani 1 1 d . . . . .
H2 H 0.3497 0.3394 0.0568 0.079 Uiso 1 1 calc R U . . .
C6 C 0.4734(18) 0.1589(13) -0.0001(7) 0.076(5) Uani 1 1 d . . . . .
H6 H 0.5056 0.0970 0.0052 0.092 Uiso 1 1 calc R U . . .
C3 C 0.3706(15) 0.3382(14) -0.0167(7) 0.074(5) Uani 1 1 d . . . . .
H3 H 0.3347 0.3978 -0.0228 0.089 Uiso 1 1 calc R U . . .
C5 C 0.4669(18) 0.1998(15) -0.0479(7) 0.081(5) Uani 1 1 d . . . . .
H5 H 0.4987 0.1668 -0.0744 0.097 Uiso 1 1 calc R U . . .
C13 C 0.7679(8) 0.0999(8) 0.1330(5) 0.038(2) Uani 1 1 d . . . . .
C12 C 0.6714(19) 0.3294(17) 0.2414(11) 0.103(4) Uani 1 1 d . . . . .
C15 C 0.9537(11) 0.1803(16) 0.1036(8) 0.078(5) Uani 1 1 d . . . . .
C14 C 0.7760(11) 0.1440(16) 0.0889(7) 0.074(4) Uani 1 1 d . . . . .
H14 H 0.7207 0.1463 0.0672 0.089 Uiso 1 1 calc R U . . .
C16 C 0.8691(19) 0.1877(17) 0.0750(11) 0.103(4) Uani 1 1 d . . . . .
H16 H 0.8727 0.2232 0.0449 0.123 Uiso 1 1 calc R U . . .
C18 C 0.8521(14) 0.094(2) 0.1614(11) 0.118(10) Uani 1 1 d . . . . .
H18 H 0.8491 0.0597 0.1920 0.142 Uiso 1 1 calc R U . . .
C17 C 0.9444(19) 0.137(2) 0.1461(10) 0.102(7) Uani 1 1 d . U . . .
H17 H 1.0001 0.1343 0.1676 0.123 Uiso 1 1 calc R U . . .
C20 C 1.0482(15) 0.285(2) 0.0393(11) 0.111(9) Uani 1 1 d . . . . .
H20A H 1.0159 0.2476 0.0129 0.166 Uiso 1 1 calc R U . . .
H20B H 1.0089 0.3449 0.0466 0.166 Uiso 1 1 calc R U . . .
H20C H 1.1152 0.3048 0.0289 0.166 Uiso 1 1 calc R U . . .
C19 C 1.0551(15) 0.220(2) 0.0855(9) 0.105(7) Uani 1 1 d . U . . .
C21 C 1.105(3) 0.282(3) 0.1246(12) 0.145(11) Uani 1 1 d . U . . .
H21A H 1.1107 0.2424 0.1549 0.217 Uiso 1 1 calc R U . . .
H21B H 1.1714 0.3012 0.1134 0.217 Uiso 1 1 calc R U . . .
H21C H 1.0651 0.3413 0.1311 0.217 Uiso 1 1 calc R U . . .
C22 C 1.122(3) 0.121(3) 0.0664(14) 0.149(11) Uani 1 1 d . U . . .
H22A H 1.0844 0.0848 0.0411 0.223 Uiso 1 1 calc R U . . .
H22B H 1.1854 0.1433 0.0528 0.223 Uiso 1 1 calc R U . . .
H22C H 1.1342 0.0764 0.0944 0.223 Uiso 1 1 calc R U . . .
C10 C 0.719(3) 0.515(3) 0.2110(13) 0.136(10) Uani 1 1 d . U . . .
H10 H 0.7336 0.5828 0.2163 0.163 Uiso 1 1 calc R U . . .
C7 C 0.7657(19) 0.352(2) 0.2301(15) 0.140(13) Uani 1 1 d . . . . .
H7 H 0.8144 0.3020 0.2343 0.168 Uiso 1 1 calc R U . . .
C8 C 0.6000(19) 0.3964(17) 0.2261(11) 0.103(4) Uani 1 1 d . . . . .
H8 H 0.5326 0.3794 0.2325 0.123 Uiso 1 1 calc R U . . .
C9 C 0.617(3) 0.487(3) 0.2021(12) 0.126(9) Uani 1 1 d . U . . .
H9 H 0.5699 0.5238 0.1834 0.151 Uiso 1 1 calc R U . . .
C11 C 0.7987(18) 0.4467(16) 0.2122(11) 0.103(4) Uani 1 1 d . . . . .
H11 H 0.8650 0.4614 0.2026 0.123 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
Sb1 O4 1.918(5) . ?
Sb1 O1 1.982(9) . ?
Sb1 O8 2.014(8) 2_655 ?
Sb1 O3 2.016(7) 7 ?
Sb1 O7 2.036(8) . ?
Sb1 C13 2.095(10) . ?
P2 O2 1.506(10) . ?
P2 O1 1.512(10) . ?
P2 O3 1.525(8) . ?
P2 C12 1.80(2) . ?
P3 O6 1.504(10) . ?
P3 O7 1.549(8) . ?
P3 O8 1.558(8) . ?
P3 C1 1.785(13) . ?
O3 Sb1 2.017(7) 8_545 ?
O8 Sb1 2.015(8) 2_655 ?
O4 Sb1 1.918(5) 2_655 ?
C1 C6 1.38(2) . ?
C1 C2 1.417(19) . ?
C4 C5 1.35(3) . ?
C4 C3 1.39(3) . ?
C4 H4 0.9300 . ?
C2 C3 1.34(2) . ?
C2 H2 0.9300 . ?
C6 C5 1.38(3) . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C13 C14 1.31(2) . ?
C13 C18 1.34(2) . ?
C12 C7 1.31(3) . ?
C12 C8 1.35(3) . ?
C15 C17 1.27(3) . ?
C15 C16 1.35(3) . ?
C15 C19 1.51(2) . ?
C14 C16 1.40(3) . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C18 C17 1.40(3) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C20 C19 1.50(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 C21 1.47(4) . ?
C19 C22 1.66(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C10 C11 1.38(4) . ?
C10 C9 1.41(5) . ?
C10 H10 0.9300 . ?
C7 C11 1.40(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.37(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?

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
O4 Sb1 O1 82.7(4) . . ?
O4 Sb1 O8 91.5(3) . 2_655 ?
O1 Sb1 O8 173.4(3) . 2_655 ?
O4 Sb1 O3 90.4(3) . 7 ?
O1 Sb1 O3 93.9(4) . 7 ?
O8 Sb1 O3 89.4(3) 2_655 7 ?
O4 Sb1 O7 90.2(3) . . ?
O1 Sb1 O7 88.7(4) . . ?
O8 Sb1 O7 88.1(4) 2_655 . ?
O3 Sb1 O7 177.5(4) 7 . ?
O4 Sb1 C13 174.8(4) . . ?
O1 Sb1 C13 92.1(4) . . ?
O8 Sb1 C13 93.6(4) 2_655 . ?
O3 Sb1 C13 90.4(4) 7 . ?
O7 Sb1 C13 89.2(4) . . ?
O2 P2 O1 110.0(6) . . ?
O2 P2 O3 114.0(5) . . ?
O1 P2 O3 110.8(5) . . ?
O2 P2 C12 110.5(10) . . ?
O1 P2 C12 103.0(10) . . ?
O3 P2 C12 108.0(9) . . ?
O6 P3 O7 114.3(6) . . ?
O6 P3 O8 113.0(5) . . ?
O7 P3 O8 109.3(4) . . ?
O6 P3 C1 107.6(6) . . ?
O7 P3 C1 105.1(5) . . ?
O8 P3 C1 107.0(5) . . ?
P2 O3 Sb1 149.8(5) . 8_545 ?
P3 O7 Sb1 131.8(5) . . ?
P2 O1 Sb1 149.8(6) . . ?
P3 O8 Sb1 130.7(5) . 2_655 ?
Sb1 O4 Sb1 136.3(7) 2_655 . ?
C6 C1 C2 119.4(14) . . ?
C6 C1 P3 120.7(11) . . ?
C2 C1 P3 119.9(12) . . ?
C5 C4 C3 119.5(17) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C2 C1 119.7(17) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C6 C5 119.0(16) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C2 C3 C4 121.0(16) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C4 C5 C6 121.3(19) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C14 C13 C18 117.5(14) . . ?
C14 C13 Sb1 121.2(10) . . ?
C18 C13 Sb1 121.4(12) . . ?
C7 C12 C8 116(2) . . ?
C7 C12 P2 119(2) . . ?
C8 C12 P2 122.7(18) . . ?
C17 C15 C16 116.9(19) . . ?
C17 C15 C19 121.5(19) . . ?
C16 C15 C19 121.6(18) . . ?
C13 C14 C16 119.2(18) . . ?
C13 C14 H14 120.4 . . ?
C16 C14 H14 120.4 . . ?
C15 C16 C14 123(2) . . ?
C15 C16 H16 118.6 . . ?
C14 C16 H16 118.6 . . ?
C13 C18 C17 122(2) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C15 C17 C18 121(2) . . ?
C15 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C19 C20 107(3) . . ?
C21 C19 C15 111(2) . . ?
C20 C19 C15 113.9(16) . . ?
C21 C19 C22 114(2) . . ?
C20 C19 C22 103(2) . . ?
C15 C19 C22 107(3) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C10 C9 124(3) . . ?
C11 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C12 C7 C11 125(3) . . ?
C12 C7 H7 117.4 . . ?
C11 C7 H7 117.4 . . ?
C12 C8 C9 126(3) . . ?
C12 C8 H8 116.8 . . ?
C9 C8 H8 116.8 . . ?
C8 C9 C10 107(3) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 H9 126.3 . . ?
C10 C11 C7 110(3) . . ?
C10 C11 H11 124.8 . . ?
C7 C11 H11 124.8 . . ?

_refine_diff_density_max         2.936
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.196

####################################################################### 
# 
# 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_vb640
_database_code_depnum_ccdc_archive 'CCDC 1420221'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_vb640               
;
RESPONSE: The voids contain disordered solvent molecules,
acetonitrile. Even after several attempts we were not able to satisfactory
model the disorder found. 
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H123 N3 O26 P6 Sb4 Se2'
_chemical_formula_sum            'C78 H123 N3 O26 P6 Sb4 Se2'
_chemical_formula_weight         2349.53

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'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   24.238(2)
_cell_length_b                   27.209(2)
_cell_length_c                   30.177(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19901(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9560
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             9456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.971
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6825
_exptl_absorpt_correction_T_max  0.7182
_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            200512
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.312
_diffrn_reflns_theta_max         26.059
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19642
_reflns_number_gt                14178
_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)+(0.0679P)²+200.1149P] 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         19642
_refine_ls_number_parameters     1063
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1700
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.004
_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
C79 C 0.5973(9) 0.0255(8) -0.0416(7) 0.145(8) Uiso 1 1 d . . . . .
H79A H 0.6143 0.0001 -0.0241 0.218 Uiso 1 1 calc R U . . .
H79B H 0.6225 0.0524 -0.0450 0.218 Uiso 1 1 calc R U . . .
H79C H 0.5645 0.0367 -0.0269 0.218 Uiso 1 1 calc R U . . .
C78 C 0.5833(12) 0.0063(11) -0.0842(11) 0.185(11) Uiso 1 1 d . . . . .
N4 N 0.5666(13) -0.0007(12) -0.1239(12) 0.260(14) Uiso 1 1 d . . . . .
H4 H 0.700(4) 0.287(4) 0.161(3) 0.04(3) Uiso 1 1 d . . . . .
Sb1 Sb 0.60055(2) 0.30595(2) 0.14196(2) 0.01999(12) Uani 1 1 d . . . . .
Sb2 Sb 0.66773(2) 0.20698(2) 0.14796(2) 0.01959(12) Uani 1 1 d . . . . .
Sb3 Sb 0.68920(2) 0.16808(2) 0.03492(2) 0.02071(12) Uani 1 1 d . . . . .
Sb4 Sb 0.58949(2) 0.33156(2) 0.02470(2) 0.02175(12) Uani 1 1 d . . . . .
Se2 Se 0.56168(3) 0.21247(3) 0.03178(2) 0.02081(16) Uani 1 1 d . . . . .
Se1 Se 0.71665(3) 0.28719(3) 0.03265(2) 0.02068(16) Uani 1 1 d . . . . .
P6 P 0.46173(9) 0.17107(7) 0.15745(7) 0.0279(4) Uani 1 1 d . . . . .
P3 P 0.61968(8) 0.10644(7) 0.10565(6) 0.0222(4) Uani 1 1 d . . . . .
P2 P 0.48498(8) 0.31912(7) 0.08869(6) 0.0233(4) Uani 1 1 d . . . . .
P4 P 0.78823(8) 0.19191(7) 0.10132(6) 0.0222(4) Uani 1 1 d . . . . .
P1 P 0.65329(9) 0.40098(7) 0.09351(6) 0.0255(4) Uani 1 1 d . . . . .
P5 P 0.80775(8) 0.34524(7) 0.15904(6) 0.0249(4) Uani 1 1 d . . . . .
O4 O 0.6789(2) 0.28067(18) 0.14545(17) 0.0201(11) Uani 1 1 d . . . . .
O1 O 0.6072(2) 0.29761(17) 0.07844(15) 0.0210(10) Uani 1 1 d . . . . .
O6 O 0.6654(2) 0.20747(17) 0.08375(15) 0.0200(10) Uani 1 1 d . . . . .
O8 O 0.6437(2) 0.13632(17) 0.14562(16) 0.0242(11) Uani 1 1 d . . . . .
O11 O 0.6141(2) 0.17864(18) 0.00689(16) 0.0227(11) Uani 1 1 d . . . . .
O12 O 0.7166(2) 0.23083(18) 0.00576(16) 0.0240(11) Uani 1 1 d . . . . .
O14 O 0.5637(2) 0.26568(17) 0.00069(15) 0.0222(11) Uani 1 1 d . . . . .
O9 O 0.7626(2) 0.15819(18) 0.06505(17) 0.0249(11) Uani 1 1 d . . . . .
O2 O 0.6263(2) 0.37578(17) 0.13417(16) 0.0239(11) Uani 1 1 d . . . . .
O7 O 0.7501(2) 0.19288(18) 0.14273(16) 0.0237(11) Uani 1 1 d . . . . .
O16 O 0.6151(2) 0.39482(17) 0.05299(16) 0.0250(11) Uani 1 1 d . . . . .
O13 O 0.6666(2) 0.31708(18) 0.00230(16) 0.0239(11) Uani 1 1 d . . . . .
O20 O 0.4728(2) 0.26598(18) 0.07683(17) 0.0255(11) Uani 1 1 d . . . . .
H20 H 0.4578 0.2524 0.0979 0.038 Uiso 1 1 calc R U . . .
O17 O 0.7104(2) 0.3827(2) 0.08378(17) 0.0311(12) Uani 1 1 d . . . . .
O3 O 0.5206(2) 0.32298(17) 0.13138(16) 0.0235(11) Uani 1 1 d . . . . .
O15 O 0.5135(2) 0.34525(18) 0.04918(17) 0.0238(11) Uani 1 1 d . . . . .
C25 C 0.5904(3) 0.3171(2) 0.2102(2) 0.0222(15) Uani 1 1 d . . . . .
C20 C 0.6768(3) 0.2024(2) 0.2173(2) 0.0224(16) Uani 1 1 d . . . . .
O24 O 0.4343(3) 0.2142(2) 0.1351(2) 0.0428(15) Uani 1 1 d . . . . .
C67 C 0.5037(3) 0.1835(3) -0.0029(2) 0.0247(16) Uani 1 1 d . . . . .
C72 C 0.5016(3) 0.1325(3) -0.0061(3) 0.0292(17) Uani 1 1 d . . . . .
H72 H 0.5270 0.1129 0.0088 0.035 Uiso 1 1 calc R U . . .
C61 C 0.7761(3) 0.3144(3) -0.0015(2) 0.0248(16) Uani 1 1 d . . . . .
C39 C 0.6334(3) 0.1896(3) 0.2445(2) 0.0258(16) Uani 1 1 d . . . . .
H39 H 0.6000 0.1805 0.2317 0.031 Uiso 1 1 calc R U . . .
C71 C 0.4601(3) 0.1114(3) -0.0322(3) 0.0331(18) Uani 1 1 d . . . . .
H71 H 0.4582 0.0774 -0.0355 0.040 Uiso 1 1 calc R U . . .
C68 C 0.4649(3) 0.2131(3) -0.0227(3) 0.0301(17) Uani 1 1 d . . . . .
H68 H 0.4663 0.2470 -0.0190 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7296(4) 0.2192(3) 0.2831(3) 0.0344(19) Uani 1 1 d . . . . .
H36 H 0.7625 0.2298 0.2958 0.041 Uiso 1 1 calc R U . . .
C38 C 0.6379(4) 0.1898(3) 0.2894(3) 0.0333(19) Uani 1 1 d . . . . .
H38 H 0.6081 0.1796 0.3065 0.040 Uiso 1 1 calc R U . . .
C26 C 0.5820(4) 0.3179(3) 0.3028(3) 0.036(2) Uani 1 1 d . . . . .
C62 C 0.7794(4) 0.3654(3) -0.0049(3) 0.0328(18) Uani 1 1 d . . . . .
H62 H 0.7541 0.3856 0.0095 0.039 Uiso 1 1 calc R U . . .
C69 C 0.4238(3) 0.1918(3) -0.0481(3) 0.0305(18) Uani 1 1 d . . . . .
H69 H 0.3976 0.2116 -0.0619 0.037 Uiso 1 1 calc R U . . .
C66 C 0.8140(4) 0.2842(3) -0.0217(3) 0.0336(19) Uani 1 1 d . . . . .
H66 H 0.8118 0.2503 -0.0186 0.040 Uiso 1 1 calc R U . . .
C63 C 0.8213(4) 0.3849(4) -0.0301(3) 0.041(2) Uani 1 1 d . . . . .
H63 H 0.8238 0.4189 -0.0332 0.050 Uiso 1 1 calc R U . . .
O26 O 0.4731(3) 0.1296(3) 0.1247(3) 0.062(2) Uani 1 1 d . . . . .
H26 H 0.4935 0.1396 0.1050 0.093 Uiso 1 1 calc R U . . .
C70 C 0.4216(3) 0.1413(3) -0.0532(3) 0.0310(18) Uani 1 1 d . . . . .
H70 H 0.3943 0.1273 -0.0708 0.037 Uiso 1 1 calc R U . . .
C43 C 0.7143(3) 0.1251(3) -0.0189(2) 0.0263(16) Uani 1 1 d . . . . .
C64 C 0.8591(4) 0.3558(4) -0.0507(3) 0.040(2) Uani 1 1 d . . . . .
H64 H 0.8873 0.3700 -0.0672 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6364(4) 0.3276(3) 0.2365(3) 0.0326(18) Uani 1 1 d . . . . .
H28 H 0.6702 0.3342 0.2232 0.039 Uiso 1 1 calc R U . . .
O5 O 0.59018(19) 0.23263(17) 0.14714(16) 0.0202(10) Uani 1 1 d . . . . .
C65 C 0.8558(4) 0.3056(4) -0.0471(3) 0.042(2) Uani 1 1 d . . . . .
H65 H 0.8814 0.2859 -0.0615 0.050 Uiso 1 1 calc R U . . .
C29 C 0.5368(4) 0.3086(3) 0.2768(3) 0.039(2) Uani 1 1 d . . . . .
H29 H 0.5029 0.3026 0.2902 0.046 Uiso 1 1 calc R U . . .
C46 C 0.7458(4) 0.0640(3) -0.0891(3) 0.041(2) Uani 1 1 d . . . . .
C30 C 0.5406(4) 0.3078(3) 0.2308(3) 0.0356(19) Uani 1 1 d . . . . .
H30 H 0.5095 0.3011 0.2138 0.043 Uiso 1 1 calc R U . . .
C35 C 0.7250(4) 0.2177(3) 0.2372(3) 0.0341(19) Uani 1 1 d . . . . .
H35 H 0.7548 0.2272 0.2198 0.041 Uiso 1 1 calc R U . . .
C48 C 0.7454(4) 0.0834(3) -0.0108(3) 0.0357(19) Uani 1 1 d . . . . .
H48 H 0.7556 0.0753 0.0180 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6864(3) 0.2052(3) 0.3103(3) 0.0290(17) Uani 1 1 d . . . . .
C27 C 0.6318(4) 0.3282(3) 0.2822(3) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.6626 0.3356 0.2993 0.044 Uiso 1 1 calc R U . . .
C47 C 0.7613(4) 0.0537(3) -0.0460(3) 0.041(2) Uani 1 1 d . . . . .
H47 H 0.7829 0.0261 -0.0405 0.049 Uiso 1 1 calc R U . . .
C44 C 0.6995(4) 0.1365(3) -0.0616(3) 0.040(2) Uani 1 1 d . . . . .
H44 H 0.6788 0.1646 -0.0673 0.048 Uiso 1 1 calc R U . . .
O10 O 0.6618(2) 0.10743(17) 0.06693(16) 0.0244(11) Uani 1 1 d . . . . .
O18 O 0.8000(2) 0.24289(18) 0.08391(16) 0.0255(11) Uani 1 1 d . . . . .
O19 O 0.5646(2) 0.12483(19) 0.09044(17) 0.0271(12) Uani 1 1 d . . . . .
O22 O 0.8409(2) 0.3070(2) 0.1326(2) 0.0388(14) Uani 1 1 d . . . . .
H22 H 0.8217 0.2959 0.1126 0.058 Uiso 1 1 calc R U . . .
O21 O 0.7563(2) 0.3237(2) 0.17982(17) 0.0300(12) Uani 1 1 d . . . . .
O23 O 0.7958(2) 0.3906(2) 0.1303(2) 0.0404(15) Uani 1 1 d . . . . .
H23 H 0.7748 0.3830 0.1101 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4219(3) 0.3537(3) 0.0989(3) 0.0312(18) Uani 1 1 d . . . . .
C9 C 0.6174(4) 0.0434(3) 0.1245(3) 0.0330(19) Uani 1 1 d . . . . .
C23 C 0.8550(3) 0.3658(3) 0.2014(3) 0.0310(18) Uani 1 1 d . . . . .
C10 C 0.5806(4) 0.0414(3) 0.1653(3) 0.043(2) Uani 1 1 d . . . . .
H10A H 0.5442 0.0525 0.1576 0.064 Uiso 1 1 calc R U . . .
H10B H 0.5788 0.0083 0.1761 0.064 Uiso 1 1 calc R U . . .
H10C H 0.5955 0.0624 0.1879 0.064 Uiso 1 1 calc R U . . .
C19 C 0.9066(3) 0.3861(3) 0.1792(3) 0.0337(19) Uani 1 1 d . . . . .
H19A H 0.8968 0.4136 0.1609 0.051 Uiso 1 1 calc R U . . .
H19B H 0.9324 0.3965 0.2014 0.051 Uiso 1 1 calc R U . . .
H19C H 0.9231 0.3610 0.1612 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8852(4) 0.1953(3) 0.1481(3) 0.036(2) Uani 1 1 d . . . . .
H16A H 0.8644 0.2042 0.1739 0.054 Uiso 1 1 calc R U . . .
H16B H 0.9185 0.1788 0.1569 0.054 Uiso 1 1 calc R U . . .
H16C H 0.8945 0.2244 0.1316 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6758(4) 0.0261(3) 0.1353(3) 0.044(2) Uani 1 1 d . . . . .
H12A H 0.6982 0.0277 0.1091 0.067 Uiso 1 1 calc R U . . .
H12B H 0.6914 0.0470 0.1577 0.067 Uiso 1 1 calc R U . . .
H12C H 0.6747 -0.0071 0.1459 0.067 Uiso 1 1 calc R U . . .
C13 C 0.8505(3) 0.1608(3) 0.1188(3) 0.0285(17) Uani 1 1 d . . . . .
C31 C 0.5790(4) 0.3182(4) 0.3532(3) 0.047(2) Uani 1 1 d . . . . .
H31 H 0.6164 0.3116 0.3641 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8349(4) 0.1148(3) 0.1456(3) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.8142 0.1244 0.1713 0.055 Uiso 1 1 calc R U . . .
H14B H 0.8129 0.0934 0.1275 0.055 Uiso 1 1 calc R U . . .
H14C H 0.8678 0.0980 0.1546 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5931(5) 0.0121(3) 0.0870(3) 0.054(3) Uani 1 1 d . . . . .
H11A H 0.6169 0.0138 0.0616 0.081 Uiso 1 1 calc R U . . .
H11B H 0.5901 -0.0214 0.0966 0.081 Uiso 1 1 calc R U . . .
H11C H 0.5572 0.0244 0.0793 0.081 Uiso 1 1 calc R U . . .
C52 C 0.5722(4) 0.3674(3) -0.0356(3) 0.0328(19) Uani 1 1 d . . . . .
C15 C 0.8837(4) 0.1464(4) 0.0775(3) 0.041(2) Uani 1 1 d . . . . .
H15A H 0.8931 0.1755 0.0611 0.062 Uiso 1 1 calc R U . . .
H15B H 0.9168 0.1297 0.0863 0.062 Uiso 1 1 calc R U . . .
H15C H 0.8619 0.1251 0.0592 0.062 Uiso 1 1 calc R U . . .
C3 C 0.6844(4) 0.4730(3) 0.1491(3) 0.043(2) Uani 1 1 d . . . . .
H3A H 0.7215 0.4618 0.1449 0.064 Uiso 1 1 calc R U . . .
H3B H 0.6847 0.5072 0.1568 0.064 Uiso 1 1 calc R U . . .
H3C H 0.6675 0.4545 0.1726 0.064 Uiso 1 1 calc R U . . .
C1 C 0.6513(4) 0.4657(3) 0.1060(3) 0.038(2) Uani 1 1 d . . . . .
C21 C 0.3606(4) 0.1326(4) 0.1730(3) 0.048(2) Uani 1 1 d . . . . .
H21A H 0.3692 0.1067 0.1525 0.071 Uiso 1 1 calc R U . . .
H21B H 0.3344 0.1209 0.1944 0.071 Uiso 1 1 calc R U . . .
H21C H 0.3453 0.1600 0.1572 0.071 Uiso 1 1 calc R U . . .
C8 C 0.4371(4) 0.4071(3) 0.1094(4) 0.050(3) Uani 1 1 d . . . . .
H8A H 0.4595 0.4081 0.1356 0.075 Uiso 1 1 calc R U . . .
H8B H 0.4572 0.4209 0.0850 0.075 Uiso 1 1 calc R U . . .
H8C H 0.4040 0.4258 0.1143 0.075 Uiso 1 1 calc R U . . .
C18 C 0.8266(4) 0.4063(4) 0.2288(3) 0.044(2) Uani 1 1 d . . . . .
H18A H 0.7942 0.3932 0.2427 0.065 Uiso 1 1 calc R U . . .
H18B H 0.8516 0.4181 0.2511 0.065 Uiso 1 1 calc R U . . .
H18C H 0.8164 0.4330 0.2096 0.065 Uiso 1 1 calc R U . . .
C54 C 0.5412(5) 0.3683(5) -0.1102(3) 0.060(3) Uani 1 1 d . . . . .
H54 H 0.5267 0.3509 -0.1340 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6790(5) 0.4930(3) 0.0674(3) 0.057(3) Uani 1 1 d . . . . .
H4A H 0.7164 0.4817 0.0643 0.086 Uiso 1 1 calc R U . . .
H4B H 0.6591 0.4866 0.0406 0.086 Uiso 1 1 calc R U . . .
H4C H 0.6790 0.5276 0.0733 0.086 Uiso 1 1 calc R U . . .
C45 C 0.7155(5) 0.1061(3) -0.0964(3) 0.048(3) Uani 1 1 d . . . . .
H45 H 0.7056 0.1143 -0.1252 0.058 Uiso 1 1 calc R U . . .
C22 C 0.4131(4) 0.1487(4) 0.1966(3) 0.045(2) Uani 1 1 d . . . . .
C6 C 0.3865(4) 0.3508(4) 0.0577(3) 0.045(2) Uani 1 1 d . . . . .
H6A H 0.4059 0.3653 0.0332 0.068 Uiso 1 1 calc R U . . .
H6B H 0.3785 0.3170 0.0511 0.068 Uiso 1 1 calc R U . . .
H6C H 0.3526 0.3683 0.0626 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3924(4) 0.3309(4) 0.1387(4) 0.056(3) Uani 1 1 d . . . . .
H7A H 0.4156 0.3332 0.1643 0.084 Uiso 1 1 calc R U . . .
H7B H 0.3585 0.3483 0.1440 0.084 Uiso 1 1 calc R U . . .
H7C H 0.3844 0.2970 0.1326 0.084 Uiso 1 1 calc R U . . .
C32 C 0.5417(5) 0.2784(5) 0.3724(4) 0.071(4) Uani 1 1 d . . . . .
H32A H 0.5527 0.2469 0.3610 0.106 Uiso 1 1 calc R U . . .
H32B H 0.5448 0.2783 0.4041 0.106 Uiso 1 1 calc R U . . .
H32C H 0.5041 0.2849 0.3641 0.106 Uiso 1 1 calc R U . . .
C42 C 0.7054(5) 0.1546(4) 0.3781(3) 0.053(3) Uani 1 1 d . . . . .
H42A H 0.7078 0.1561 0.4098 0.079 Uiso 1 1 calc R U . . .
H42B H 0.6773 0.1315 0.3698 0.079 Uiso 1 1 calc R U . . .
H42C H 0.7402 0.1443 0.3662 0.079 Uiso 1 1 calc R U . . .
C34 C 0.8697(4) 0.3220(4) 0.2307(3) 0.046(2) Uani 1 1 d . . . . .
H34A H 0.8369 0.3095 0.2445 0.070 Uiso 1 1 calc R U . . .
H34B H 0.8862 0.2967 0.2129 0.070 Uiso 1 1 calc R U . . .
H34C H 0.8954 0.3322 0.2531 0.070 Uiso 1 1 calc R U . . .
C40 C 0.6906(4) 0.2058(4) 0.3598(3) 0.043(2) Uani 1 1 d . . . . .
H40 H 0.6537 0.2137 0.3710 0.051 Uiso 1 1 calc R U . . .
C53 C 0.5485(4) 0.3449(4) -0.0702(3) 0.049(2) Uani 1 1 d . . . . .
H53 H 0.5367 0.3126 -0.0671 0.058 Uiso 1 1 calc R U . . .
C55 C 0.5552(4) 0.4177(5) -0.1155(3) 0.060(3) Uani 1 1 d . . . . .
C49 C 0.7641(5) 0.0297(4) -0.1259(3) 0.058(3) Uani 1 1 d . . . . .
H49 H 0.8019 0.0207 -0.1179 0.070 Uiso 1 1 calc R U . . .
C33 C 0.5629(5) 0.3684(5) 0.3705(3) 0.066(3) Uani 1 1 d . . . . .
H33A H 0.5614 0.3675 0.4023 0.099 Uiso 1 1 calc R U . . .
H33B H 0.5898 0.3922 0.3612 0.099 Uiso 1 1 calc R U . . .
H33C H 0.5274 0.3772 0.3590 0.099 Uiso 1 1 calc R U . . .
C60 C 0.6012(5) 0.4548(4) -0.1821(4) 0.063(3) Uani 1 1 d . . . . .
H60A H 0.6287 0.4638 -0.1607 0.094 Uiso 1 1 calc R U . . .
H60B H 0.6126 0.4255 -0.1972 0.094 Uiso 1 1 calc R U . . .
H60C H 0.5968 0.4809 -0.2031 0.094 Uiso 1 1 calc R U . . .
C58 C 0.5463(5) 0.4454(7) -0.1585(4) 0.094(6) Uani 1 1 d . . . . .
H58 H 0.5357 0.4783 -0.1483 0.113 Uiso 1 1 calc R U . . .
C2 C 0.5922(4) 0.4831(3) 0.1114(4) 0.053(3) Uani 1 1 d . . . . .
H2A H 0.5753 0.4658 0.1356 0.080 Uiso 1 1 calc R U . . .
H2B H 0.5919 0.5177 0.1174 0.080 Uiso 1 1 calc R U . . .
H2C H 0.5721 0.4767 0.0846 0.080 Uiso 1 1 calc R U . . .
C51 C 0.7333(6) -0.0173(4) -0.1245(4) 0.084(5) Uani 1 1 d . . . . .
H51A H 0.7319 -0.0291 -0.0946 0.126 Uiso 1 1 calc R U . . .
H51B H 0.6965 -0.0122 -0.1352 0.126 Uiso 1 1 calc R U . . .
H51C H 0.7516 -0.0410 -0.1429 0.126 Uiso 1 1 calc R U . . .
C41 C 0.7294(5) 0.2444(4) 0.3787(3) 0.057(3) Uani 1 1 d . . . . .
H41A H 0.7296 0.2422 0.4105 0.085 Uiso 1 1 calc R U . . .
H41B H 0.7660 0.2389 0.3677 0.085 Uiso 1 1 calc R U . . .
H41C H 0.7172 0.2765 0.3700 0.085 Uiso 1 1 calc R U . . .
C50 C 0.7692(6) 0.0518(4) -0.1698(4) 0.076(4) Uani 1 1 d . . . . .
H50A H 0.7896 0.0819 -0.1676 0.114 Uiso 1 1 calc R U . . .
H50B H 0.7882 0.0295 -0.1891 0.114 Uiso 1 1 calc R U . . .
H50C H 0.7331 0.0584 -0.1815 0.114 Uiso 1 1 calc R U . . .
C17 C 0.3984(5) 0.1898(6) 0.2290(4) 0.095(6) Uani 1 1 d . . . . .
H17A H 0.4311 0.2004 0.2442 0.143 Uiso 1 1 calc R U . . .
H17B H 0.3829 0.2170 0.2129 0.143 Uiso 1 1 calc R U . . .
H17C H 0.3720 0.1780 0.2501 0.143 Uiso 1 1 calc R U . . .
C59 C 0.5037(5) 0.4324(6) -0.1844(4) 0.087(5) Uani 1 1 d . . . . .
H59A H 0.5031 0.4529 -0.2103 0.130 Uiso 1 1 calc R U . . .
H59B H 0.5078 0.3987 -0.1931 0.130 Uiso 1 1 calc R U . . .
H59C H 0.4699 0.4363 -0.1683 0.130 Uiso 1 1 calc R U . . .
C57 C 0.5930(8) 0.4144(5) -0.0425(5) 0.118(7) Uani 1 1 d . . . . .
H57 H 0.6127 0.4301 -0.0202 0.141 Uiso 1 1 calc R U . . .
C24 C 0.4377(6) 0.1037(6) 0.2203(6) 0.123(8) Uani 1 1 d . . . . .
H24A H 0.4709 0.1132 0.2355 0.184 Uiso 1 1 calc R U . . .
H24B H 0.4116 0.0912 0.2414 0.184 Uiso 1 1 calc R U . . .
H24C H 0.4461 0.0787 0.1989 0.184 Uiso 1 1 calc R U . . .
C56 C 0.5843(7) 0.4376(6) -0.0824(5) 0.104(5) Uani 1 1 d . U . . .
H56 H 0.5993 0.4687 -0.0866 0.125 Uiso 1 1 calc R U . . .
O25 O 0.5139(2) 0.1860(2) 0.18202(18) 0.0357(13) Uani 1 1 d . . . . .
H25 H 0.5360 0.1979 0.1645 0.054 Uiso 1 1 calc R U . . .
C75 C 0.2726(5) 0.0528(4) 0.2511(3) 0.049(2) Uani 1 1 d . . . . .
N2 N 0.3123(5) 0.0309(4) 0.2510(4) 0.077(3) Uani 1 1 d . . . . .
C76 C 0.2239(5) 0.0827(5) 0.2509(4) 0.069(3) Uani 1 1 d . . . . .
H76A H 0.2240 0.1039 0.2763 0.103 Uiso 1 1 calc R U . . .
H76B H 0.1918 0.0620 0.2517 0.103 Uiso 1 1 calc R U . . .
H76C H 0.2232 0.1023 0.2244 0.103 Uiso 1 1 calc R U . . .
C73 C 0.4803(7) 0.5532(5) 0.7613(5) 0.079(4) Uani 1 1 d . . . . .
N1 N 0.5256(7) 0.5592(5) 0.7775(5) 0.107(5) Uani 1 1 d . . . . .
C74 C 0.4273(6) 0.5467(5) 0.7431(7) 0.112(6) Uani 1 1 d . . . . .
H74A H 0.4063 0.5251 0.7618 0.168 Uiso 1 1 calc R U . . .
H74B H 0.4304 0.5326 0.7141 0.168 Uiso 1 1 calc R U . . .
H74C H 0.4091 0.5779 0.7412 0.168 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
C79 C78 1.43(3) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C78 N4 1.28(4) . ?
Sb1 O1 1.937(5) . ?
Sb1 O2 2.014(5) . ?
Sb1 O5 2.017(5) . ?
Sb1 O3 2.017(5) . ?
Sb1 O4 2.022(5) . ?
Sb1 C25 2.096(7) . ?
Sb1 Sb2 3.1521(7) . ?
Sb2 O6 1.939(4) . ?
Sb2 O5 2.005(5) . ?
Sb2 O8 2.010(5) . ?
Sb2 O4 2.025(5) . ?
Sb2 O7 2.040(5) . ?
Sb2 C20 2.108(7) . ?
Sb3 O6 1.911(5) . ?
Sb3 O9 2.017(5) . ?
Sb3 O10 2.024(5) . ?
Sb3 O11 2.027(5) . ?
Sb3 O12 2.033(5) . ?
Sb3 C43 2.091(7) . ?
Sb4 O1 1.915(5) . ?
Sb4 O15 2.019(5) . ?
Sb4 O16 2.019(5) . ?
Sb4 O13 2.025(5) . ?
Sb4 O14 2.032(5) . ?
Sb4 C52 2.108(8) . ?
Se2 O14 1.726(5) . ?
Se2 O11 1.740(5) . ?
Se2 C67 1.922(7) . ?
Se1 O13 1.725(5) . ?
Se1 O12 1.735(5) . ?
Se1 C61 1.921(7) . ?
P6 O24 1.509(6) . ?
P6 O25 1.520(6) . ?
P6 O26 1.524(6) . ?
P6 C22 1.777(9) . ?
P3 O19 1.499(6) . ?
P3 O10 1.552(5) . ?
P3 O8 1.567(5) . ?
P3 C9 1.808(8) . ?
P2 O20 1.518(5) . ?
P2 O15 1.551(5) . ?
P2 O3 1.555(5) . ?
P2 C5 1.822(8) . ?
P4 O18 1.510(5) . ?
P4 O7 1.554(5) . ?
P4 O9 1.557(5) . ?
P4 C13 1.810(8) . ?
P1 O17 1.499(6) . ?
P1 O16 1.543(5) . ?
P1 O2 1.550(5) . ?
P1 C1 1.802(8) . ?
P5 O21 1.513(6) . ?
P5 O23 1.537(6) . ?
P5 O22 1.538(6) . ?
P5 C23 1.805(8) . ?
O4 H4 0.72(9) . ?
O20 H20 0.8200 . ?
C25 C30 1.380(12) . ?
C25 C28 1.398(11) . ?
C20 C39 1.378(10) . ?
C20 C35 1.378(11) . ?
C67 C68 1.374(11) . ?
C67 C72 1.392(11) . ?
C72 C71 1.401(11) . ?
C72 H72 0.9300 . ?
C61 C66 1.374(11) . ?
C61 C62 1.394(11) . ?
C39 C38 1.360(11) . ?
C39 H39 0.9300 . ?
C71 C70 1.391(12) . ?
C71 H71 0.9300 . ?
C68 C69 1.386(11) . ?
C68 H68 0.9300 . ?
C36 C37 1.386(12) . ?
C36 C35 1.389(11) . ?
C36 H36 0.9300 . ?
C38 C37 1.397(12) . ?
C38 H38 0.9300 . ?
C26 C29 1.370(13) . ?
C26 C27 1.388(12) . ?
C26 C31 1.524(11) . ?
C62 C63 1.376(12) . ?
C62 H62 0.9300 . ?
C69 C70 1.384(12) . ?
C69 H69 0.9300 . ?
C66 C65 1.397(12) . ?
C66 H66 0.9300 . ?
C63 C64 1.361(13) . ?
C63 H63 0.9300 . ?
O26 H26 0.8200 . ?
C70 H70 0.9300 . ?
C43 C44 1.372(11) . ?
C43 C48 1.385(11) . ?
C64 C65 1.373(14) . ?
C64 H64 0.9300 . ?
C28 C27 1.382(11) . ?
C28 H28 0.9300 . ?
C65 H65 0.9300 . ?
C29 C30 1.393(11) . ?
C29 H29 0.9300 . ?
C46 C45 1.377(13) . ?
C46 C47 1.381(12) . ?
C46 C49 1.517(12) . ?
C30 H30 0.9300 . ?
C35 H35 0.9300 . ?
C48 C47 1.390(11) . ?
C48 H48 0.9300 . ?
C37 C40 1.497(11) . ?
C27 H27 0.9300 . ?
C47 H47 0.9300 . ?
C44 C45 1.393(12) . ?
C44 H44 0.9300 . ?
O22 H22 0.8200 . ?
O23 H23 0.8200 . ?
C5 C6 1.512(12) . ?
C5 C7 1.529(12) . ?
C5 C8 1.533(12) . ?
C9 C10 1.520(12) . ?
C9 C12 1.528(12) . ?
C9 C11 1.533(12) . ?
C23 C19 1.525(11) . ?
C23 C34 1.525(12) . ?
C23 C18 1.539(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 C13 1.540(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.532(11) . ?
C13 C14 1.537(11) . ?
C31 C33 1.511(15) . ?
C31 C32 1.526(16) . ?
C31 H31 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C52 C53 1.339(12) . ?
C52 C57 1.389(15) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C3 C1 1.542(12) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 C2 1.517(14) . ?
C1 C4 1.534(12) . ?
C21 C22 1.521(13) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C54 C53 1.374(13) . ?
C54 C55 1.395(16) . ?
C54 H54 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C45 H45 0.9300 . ?
C22 C17 1.528(16) . ?
C22 C24 1.539(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C42 C40 1.542(13) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C40 C41 1.522(14) . ?
C40 H40 0.9800 . ?
C53 H53 0.9300 . ?
C55 C56 1.336(18) . ?
C55 C58 1.518(13) . ?
C49 C50 1.459(14) . ?
C49 C51 1.481(14) . ?
C49 H49 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C60 C58 1.530(15) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C58 C59 1.343(16) . ?
C58 H58 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C57 C56 1.376(17) . ?
C57 H57 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C56 H56 0.9300 . ?
O25 H25 0.8200 . ?
C75 N2 1.131(14) . ?
C75 C76 1.435(16) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C73 N1 1.21(2) . ?
C73 C74 1.41(2) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?

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
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N4 C78 C79 167(3) . . ?
O1 Sb1 O2 88.2(2) . . ?
O1 Sb1 O5 88.4(2) . . ?
O2 Sb1 O5 168.8(2) . . ?
O1 Sb1 O3 87.2(2) . . ?
O2 Sb1 O3 93.6(2) . . ?
O5 Sb1 O3 96.88(19) . . ?
O1 Sb1 O4 86.2(2) . . ?
O2 Sb1 O4 92.0(2) . . ?
O5 Sb1 O4 77.09(19) . . ?
O3 Sb1 O4 171.1(2) . . ?
O1 Sb1 C25 177.5(2) . . ?
O2 Sb1 C25 90.9(2) . . ?
O5 Sb1 C25 93.0(2) . . ?
O3 Sb1 C25 90.6(3) . . ?
O4 Sb1 C25 96.2(3) . . ?
O1 Sb1 Sb2 85.05(14) . . ?
O2 Sb1 Sb2 130.72(15) . . ?
O5 Sb1 Sb2 38.27(13) . . ?
O3 Sb1 Sb2 134.54(14) . . ?
O4 Sb1 Sb2 38.87(14) . . ?
C25 Sb1 Sb2 97.32(19) . . ?
O6 Sb2 O5 87.6(2) . . ?
O6 Sb2 O8 87.89(19) . . ?
O5 Sb2 O8 93.5(2) . . ?
O6 Sb2 O4 87.7(2) . . ?
O5 Sb2 O4 77.3(2) . . ?
O8 Sb2 O4 169.9(2) . . ?
O6 Sb2 O7 87.3(2) . . ?
O5 Sb2 O7 169.20(19) . . ?
O8 Sb2 O7 95.8(2) . . ?
O4 Sb2 O7 93.0(2) . . ?
O6 Sb2 C20 174.7(2) . . ?
O5 Sb2 C20 97.5(2) . . ?
O8 Sb2 C20 90.5(2) . . ?
O4 Sb2 C20 94.7(2) . . ?
O7 Sb2 C20 87.9(2) . . ?
O6 Sb2 Sb1 85.51(14) . . ?
O5 Sb2 Sb1 38.52(13) . . ?
O8 Sb2 Sb1 131.69(15) . . ?
O4 Sb2 Sb1 38.81(16) . . ?
O7 Sb2 Sb1 131.45(14) . . ?
C20 Sb2 Sb1 99.32(18) . . ?
O6 Sb3 O9 89.6(2) . . ?
O6 Sb3 O10 89.4(2) . . ?
O9 Sb3 O10 88.0(2) . . ?
O6 Sb3 O11 88.4(2) . . ?
O9 Sb3 O11 177.8(2) . . ?
O10 Sb3 O11 91.2(2) . . ?
O6 Sb3 O12 87.8(2) . . ?
O9 Sb3 O12 91.1(2) . . ?
O10 Sb3 O12 177.09(19) . . ?
O11 Sb3 O12 89.6(2) . . ?
O6 Sb3 C43 179.3(3) . . ?
O9 Sb3 C43 91.1(3) . . ?
O10 Sb3 C43 90.6(2) . . ?
O11 Sb3 C43 90.9(3) . . ?
O12 Sb3 C43 92.2(2) . . ?
O1 Sb4 O15 89.1(2) . . ?
O1 Sb4 O16 89.09(19) . . ?
O15 Sb4 O16 88.2(2) . . ?
O1 Sb4 O13 89.0(2) . . ?
O15 Sb4 O13 178.0(2) . . ?
O16 Sb4 O13 91.4(2) . . ?
O1 Sb4 O14 86.88(19) . . ?
O15 Sb4 O14 90.7(2) . . ?
O16 Sb4 O14 175.84(19) . . ?
O13 Sb4 O14 89.6(2) . . ?
O1 Sb4 C52 177.9(3) . . ?
O15 Sb4 C52 92.8(3) . . ?
O16 Sb4 C52 91.8(3) . . ?
O13 Sb4 C52 89.2(3) . . ?
O14 Sb4 C52 92.2(3) . . ?
O14 Se2 O11 100.9(2) . . ?
O14 Se2 C67 93.9(3) . . ?
O11 Se2 C67 94.7(3) . . ?
O13 Se1 O12 99.7(2) . . ?
O13 Se1 C61 93.5(3) . . ?
O12 Se1 C61 95.1(3) . . ?
O24 P6 O25 112.2(4) . . ?
O24 P6 O26 111.4(4) . . ?
O25 P6 O26 111.3(4) . . ?
O24 P6 C22 105.7(4) . . ?
O25 P6 C22 108.6(4) . . ?
O26 P6 C22 107.3(5) . . ?
O19 P3 O10 110.5(3) . . ?
O19 P3 O8 113.2(3) . . ?
O10 P3 O8 109.0(3) . . ?
O19 P3 C9 112.7(4) . . ?
O10 P3 C9 105.9(3) . . ?
O8 P3 C9 105.2(3) . . ?
O20 P2 O15 110.0(3) . . ?
O20 P2 O3 111.6(3) . . ?
O15 P2 O3 111.0(3) . . ?
O20 P2 C5 111.6(3) . . ?
O15 P2 C5 105.5(3) . . ?
O3 P2 C5 107.0(3) . . ?
O18 P4 O7 112.1(3) . . ?
O18 P4 O9 111.8(3) . . ?
O7 P4 O9 109.8(3) . . ?
O18 P4 C13 111.9(3) . . ?
O7 P4 C13 105.7(3) . . ?
O9 P4 C13 105.1(3) . . ?
O17 P1 O16 111.3(3) . . ?
O17 P1 O2 113.4(3) . . ?
O16 P1 O2 109.1(3) . . ?
O17 P1 C1 113.0(4) . . ?
O16 P1 C1 104.8(4) . . ?
O2 P1 C1 104.8(3) . . ?
O21 P5 O23 113.0(3) . . ?
O21 P5 O22 112.6(3) . . ?
O23 P5 O22 110.4(4) . . ?
O21 P5 C23 110.4(3) . . ?
O23 P5 C23 105.7(4) . . ?
O22 P5 C23 104.2(4) . . ?
Sb1 O4 Sb2 102.3(2) . . ?
Sb1 O4 H4 128(8) . . ?
Sb2 O4 H4 109(8) . . ?
Sb4 O1 Sb1 139.7(3) . . ?
Sb3 O6 Sb2 139.3(3) . . ?
P3 O8 Sb2 129.1(3) . . ?
Se2 O11 Sb3 123.4(3) . . ?
Se1 O12 Sb3 122.7(3) . . ?
Se2 O14 Sb4 123.7(3) . . ?
P4 O9 Sb3 126.1(3) . . ?
P1 O2 Sb1 129.8(3) . . ?
P4 O7 Sb2 130.3(3) . . ?
P1 O16 Sb4 127.7(3) . . ?
Se1 O13 Sb4 124.3(3) . . ?
P2 O20 H20 109.5 . . ?
P2 O3 Sb1 130.5(3) . . ?
P2 O15 Sb4 127.1(3) . . ?
C30 C25 C28 118.6(7) . . ?
C30 C25 Sb1 121.2(6) . . ?
C28 C25 Sb1 119.6(6) . . ?
C39 C20 C35 117.6(7) . . ?
C39 C20 Sb2 121.7(6) . . ?
C35 C20 Sb2 120.2(6) . . ?
C68 C67 C72 122.0(7) . . ?
C68 C67 Se2 119.7(6) . . ?
C72 C67 Se2 118.3(6) . . ?
C67 C72 C71 118.3(7) . . ?
C67 C72 H72 120.9 . . ?
C71 C72 H72 120.9 . . ?
C66 C61 C62 121.6(7) . . ?
C66 C61 Se1 120.6(6) . . ?
C62 C61 Se1 117.7(6) . . ?
C38 C39 C20 122.1(7) . . ?
C38 C39 H39 118.9 . . ?
C20 C39 H39 118.9 . . ?
C70 C71 C72 119.8(8) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C67 C68 C69 119.1(7) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 H68 120.4 . . ?
C37 C36 C35 121.4(8) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C39 C38 C37 121.2(8) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C29 C26 C27 118.5(8) . . ?
C29 C26 C31 122.4(8) . . ?
C27 C26 C31 119.1(8) . . ?
C63 C62 C61 117.8(8) . . ?
C63 C62 H62 121.1 . . ?
C61 C62 H62 121.1 . . ?
C70 C69 C68 120.3(7) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C61 C66 C65 118.6(8) . . ?
C61 C66 H66 120.7 . . ?
C65 C66 H66 120.7 . . ?
C64 C63 C62 121.6(9) . . ?
C64 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
P6 O26 H26 109.5 . . ?
C69 C70 C71 120.4(7) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C44 C43 C48 119.6(7) . . ?
C44 C43 Sb3 121.8(6) . . ?
C48 C43 Sb3 118.6(6) . . ?
C63 C64 C65 120.2(8) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C27 C28 C25 120.3(8) . . ?
C27 C28 H28 119.9 . . ?
C25 C28 H28 119.9 . . ?
Sb2 O5 Sb1 103.2(2) . . ?
C64 C65 C66 120.1(9) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C26 C29 C30 121.4(9) . . ?
C26 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C45 C46 C47 117.7(8) . . ?
C45 C46 C49 123.3(9) . . ?
C47 C46 C49 119.0(9) . . ?
C25 C30 C29 120.3(8) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C20 C35 C36 120.8(8) . . ?
C20 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C43 C48 C47 119.5(8) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C36 C37 C38 116.8(7) . . ?
C36 C37 C40 122.4(8) . . ?
C38 C37 C40 120.8(8) . . ?
C28 C27 C26 121.0(8) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C46 C47 C48 121.7(8) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C43 C44 C45 120.1(8) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
P3 O10 Sb3 126.1(3) . . ?
P5 O22 H22 109.5 . . ?
P5 O23 H23 109.5 . . ?
C6 C5 C7 111.0(8) . . ?
C6 C5 C8 110.9(8) . . ?
C7 C5 C8 109.4(8) . . ?
C6 C5 P2 108.1(6) . . ?
C7 C5 P2 108.4(6) . . ?
C8 C5 P2 108.8(6) . . ?
C10 C9 C12 111.1(8) . . ?
C10 C9 C11 110.7(8) . . ?
C12 C9 C11 110.0(8) . . ?
C10 C9 P3 107.8(5) . . ?
C12 C9 P3 109.3(6) . . ?
C11 C9 P3 107.8(6) . . ?
C19 C23 C34 110.2(7) . . ?
C19 C23 C18 110.0(7) . . ?
C34 C23 C18 110.8(7) . . ?
C19 C23 P5 108.7(5) . . ?
C34 C23 P5 108.5(6) . . ?
C18 C23 P5 108.6(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C19 H19A 109.5 . . ?
C23 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C23 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 110.5(7) . . ?
C15 C13 C16 109.6(7) . . ?
C14 C13 C16 109.2(7) . . ?
C15 C13 P4 108.7(6) . . ?
C14 C13 P4 109.1(6) . . ?
C16 C13 P4 109.7(6) . . ?
C33 C31 C26 111.3(8) . . ?
C33 C31 C32 110.9(9) . . ?
C26 C31 C32 113.7(9) . . ?
C33 C31 H31 106.9 . . ?
C26 C31 H31 106.9 . . ?
C32 C31 H31 106.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C53 C52 C57 117.4(9) . . ?
C53 C52 Sb4 123.2(7) . . ?
C57 C52 Sb4 118.9(7) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C1 C4 110.2(8) . . ?
C2 C1 C3 111.1(8) . . ?
C4 C1 C3 110.5(8) . . ?
C2 C1 P1 110.6(6) . . ?
C4 C1 P1 107.6(6) . . ?
C3 C1 P1 106.7(6) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C23 C18 H18A 109.5 . . ?
C23 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C23 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C53 C54 C55 120.9(10) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C46 C45 C44 121.4(9) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C21 C22 C17 108.4(9) . . ?
C21 C22 C24 108.3(10) . . ?
C17 C22 C24 112.1(12) . . ?
C21 C22 P6 110.0(6) . . ?
C17 C22 P6 109.2(8) . . ?
C24 C22 P6 108.9(8) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C23 C34 H34A 109.5 . . ?
C23 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C23 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C40 C41 115.2(8) . . ?
C37 C40 C42 111.3(8) . . ?
C41 C40 C42 110.2(8) . . ?
C37 C40 H40 106.5 . . ?
C41 C40 H40 106.5 . . ?
C42 C40 H40 106.5 . . ?
C52 C53 C54 121.9(10) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C56 C55 C54 115.8(10) . . ?
C56 C55 C58 120.7(12) . . ?
C54 C55 C58 122.9(11) . . ?
C50 C49 C51 115.0(10) . . ?
C50 C49 C46 115.9(9) . . ?
C51 C49 C46 111.4(9) . . ?
C50 C49 H49 104.3 . . ?
C51 C49 H49 104.3 . . ?
C46 C49 H49 104.3 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C58 C55 118.4(11) . . ?
C59 C58 C60 116.2(12) . . ?
C55 C58 C60 110.9(9) . . ?
C59 C58 H58 102.9 . . ?
C55 C58 H58 102.9 . . ?
C60 C58 H58 102.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C22 C17 H17A 109.5 . . ?
C22 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C22 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C57 C52 119.8(13) . . ?
C56 C57 H57 120.1 . . ?
C52 C57 H57 120.1 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C55 C56 C57 123.2(14) . . ?
C55 C56 H56 118.4 . . ?
C57 C56 H56 118.4 . . ?
P6 O25 H25 109.5 . . ?
N2 C75 C76 177.2(12) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N1 C73 C74 179(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

_refine_diff_density_max         3.038
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.192

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1420222'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2015-12-03 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         'C64 H98 O26 P6 Sb4 Se2'
_chemical_formula_sum            'C64 H98 O26 P6 Sb4 Se2'
_chemical_formula_weight         2114.16

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'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 '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                   13.9433(12)
_cell_length_b                   15.4586(13)
_cell_length_c                   21.2655(18)
_cell_angle_alpha                82.2130(10)
_cell_angle_beta                 83.783(2)
_cell_angle_gamma                71.5500(10)
_cell_volume                     4297.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5947
_cell_measurement_theta_min      27.92
_cell_measurement_theta_max      2.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.271
_shelx_estimated_absorpt_T_min   0.590
_shelx_estimated_absorpt_T_max   0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5897
_exptl_absorpt_correction_T_max  0.6594
_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            46258
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0431
_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       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.397
_diffrn_reflns_theta_max         26.375
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17457
_reflns_number_gt                14450
_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)+(0.0359P)²] 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         17457
_refine_ls_number_parameters     923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
Sb1 Sb 0.76043(2) 0.27218(2) 0.08766(2) 0.01408(6) Uani 1 1 d . . . . .
Sb2 Sb 0.66833(2) 0.30220(2) 0.24962(2) 0.01385(6) Uani 1 1 d . . . . .
Sb3 Sb 0.85701(2) 0.19668(2) 0.32771(2) 0.01404(6) Uani 1 1 d . . . . .
Sb4 Sb 1.06159(2) 0.09426(2) 0.21530(2) 0.01388(6) Uani 1 1 d . . . . .
Se2 Se 0.86489(3) 0.06051(2) 0.16095(2) 0.01430(8) Uani 1 1 d . . . . .
Se1 Se 0.96269(3) 0.30644(2) 0.14359(2) 0.01490(8) Uani 1 1 d . . . . .
P1 P 0.65149(7) 0.47587(7) 0.13692(5) 0.0168(2) Uani 1 1 d . . . . .
P5 P 0.87006(8) 0.51669(7) 0.26646(5) 0.0232(2) Uani 1 1 d . . . . .
P2 P 0.58370(7) 0.19635(7) 0.15694(5) 0.0157(2) Uani 1 1 d . . . . .
P6 P 0.65092(8) 0.97327(7) 0.32362(5) 0.0189(2) Uani 1 1 d . . . . .
P4 P 0.96808(7) -0.02413(7) 0.32630(5) 0.0161(2) Uani 1 1 d . . . . .
P3 P 1.07759(7) 0.23399(7) 0.31037(5) 0.0176(2) Uani 1 1 d . . . . .
O4 O 0.84119(18) 0.13706(16) 0.09292(11) 0.0168(6) Uani 1 1 d . . . . .
O13 O 0.97822(18) 0.22915(17) 0.34913(11) 0.0181(6) Uani 1 1 d . . . . .
O9 O 0.73536(19) 0.17659(17) 0.29475(12) 0.0153(6) Uani 1 1 d . . . . .
C1 C 0.7751(3) 0.2711(3) -0.01091(17) 0.0178(8) Uani 1 1 d . . . . .
O17 O 0.90357(19) -0.05254(17) 0.28594(12) 0.0198(6) Uani 1 1 d . . . . .
O20 O 0.7317(2) 0.52103(19) 0.13821(12) 0.0264(6) Uani 1 1 d . . . . .
O7 O 0.62597(18) 0.42898(16) 0.20296(11) 0.0169(6) Uani 1 1 d . . . . .
C4 C 0.8172(3) 0.2533(3) -0.14050(19) 0.0261(9) Uani 1 1 d . . . . .
O2 O 0.62930(18) 0.24204(17) 0.09606(11) 0.0166(6) Uani 1 1 d . . . . .
O11 O 0.90877(18) 0.06274(17) 0.35966(11) 0.0180(6) Uani 1 1 d . . . . .
O18 O 1.06162(18) -0.00704(17) 0.28590(11) 0.0177(6) Uani 1 1 d . . . . .
O19 O 0.64887(19) 0.09992(17) 0.17460(12) 0.0190(6) Uani 1 1 d . . . . .
O24 O 0.6056(2) 0.98555(19) 0.25850(12) 0.0279(7) Uani 1 1 d . . . . .
H24 H 0.6405 1.0065 0.2309 0.042 Uiso 1 1 calc R U . . .
O6 O 0.56691(18) 0.25805(17) 0.21160(11) 0.0170(6) Uani 1 1 d . . . . .
O15 O 1.05425(18) 0.20080(16) 0.14574(11) 0.0158(5) Uani 1 1 d . . . . .
O3 O 0.67992(18) 0.40698(16) 0.08598(12) 0.0179(6) Uani 1 1 d . . . . .
C34 C 1.1042(3) 0.4080(3) 0.11992(19) 0.0226(9) Uani 1 1 d . . . . .
H34 H 1.1004 0.4060 0.1640 0.027 Uiso 1 1 calc R U . . .
O21 O 0.8788(2) 0.50106(18) 0.19623(13) 0.0267(7) Uani 1 1 d . . . . .
H21 H 0.8233 0.5243 0.1815 0.040 Uiso 1 1 calc R U . . .
O25 O 0.7539(2) 0.89755(18) 0.32364(13) 0.0276(7) Uani 1 1 d . . . . .
H25 H 0.7948 0.9146 0.2984 0.041 Uiso 1 1 calc R U . . .
O8 O 0.78469(17) 0.32166(16) 0.28687(11) 0.0148(5) Uani 1 1 d . . . . .
O22 O 0.7880(2) 0.47906(19) 0.30388(13) 0.0289(7) Uani 1 1 d . . . . .
H22 H 0.8038 0.4236 0.3022 0.043 Uiso 1 1 calc R U . . .
O14 O 1.12500(17) 0.14829(17) 0.27433(11) 0.0167(6) Uani 1 1 d . . . . .
C2 C 0.7483(3) 0.2062(3) -0.03736(18) 0.0223(9) Uani 1 1 d . . . . .
H2 H 0.7165 0.1679 -0.0120 0.027 Uiso 1 1 calc R U . . .
O26 O 0.6548(2) 1.06223(18) 0.34271(13) 0.0252(6) Uani 1 1 d . . . . .
C64 C 0.5600(3) 0.8400(3) 0.3625(2) 0.0291(10) Uani 1 1 d . . . . .
H64A H 0.5342 0.8504 0.3212 0.044 Uiso 1 1 calc R U . . .
H64B H 0.6261 0.7954 0.3617 0.044 Uiso 1 1 calc R U . . .
H64C H 0.5152 0.8177 0.3932 0.044 Uiso 1 1 calc R U . . .
C18 C 0.6405(3) 0.2914(3) 0.6030(2) 0.0384(12) Uani 1 1 d . . . . .
H18A H 0.6013 0.2507 0.6181 0.058 Uiso 1 1 calc R U . . .
H18B H 0.6919 0.2834 0.6317 0.058 Uiso 1 1 calc R U . . .
H18C H 0.5969 0.3537 0.6005 0.058 Uiso 1 1 calc R U . . .
O12 O 1.0625(2) 0.31901(18) 0.26468(13) 0.0277(7) Uani 1 1 d . . . . .
H12 H 1.0373 0.3642 0.2840 0.042 Uiso 1 1 calc R U . . .
C44 C 0.4539(3) 0.5154(3) 0.1106(2) 0.0342(11) Uani 1 1 d . . . . .
H44A H 0.4429 0.4820 0.1508 0.051 Uiso 1 1 calc R U . . .
H44B H 0.3916 0.5611 0.0994 0.051 Uiso 1 1 calc R U . . .
H44C H 0.4767 0.4738 0.0786 0.051 Uiso 1 1 calc R U . . .
O23 O 0.9742(2) 0.47306(19) 0.29316(14) 0.0331(7) Uani 1 1 d . . . . .
C47 C 0.3909(3) 0.2967(3) 0.1272(2) 0.0385(12) Uani 1 1 d . . . . .
H47A H 0.3826 0.3245 0.1660 0.058 Uiso 1 1 calc R U . . .
H47B H 0.4202 0.3309 0.0939 0.058 Uiso 1 1 calc R U . . .
H47C H 0.3261 0.2968 0.1159 0.058 Uiso 1 1 calc R U . . .
C39 C 0.7965(3) -0.1514(3) 0.0946(2) 0.0352(11) Uani 1 1 d . . . . .
H39 H 0.7479 -0.1817 0.1040 0.042 Uiso 1 1 calc R U . . .
O1 O 0.76203(17) 0.26257(16) 0.17762(11) 0.0145(5) Uani 1 1 d . . . . .
C55 C 1.0782(3) -0.2005(3) 0.36386(19) 0.0283(10) Uani 1 1 d . . . . .
H55A H 1.1346 -0.1911 0.3369 0.042 Uiso 1 1 calc R U . . .
H55B H 1.1026 -0.2469 0.3982 0.042 Uiso 1 1 calc R U . . .
H55C H 1.0358 -0.2197 0.3396 0.042 Uiso 1 1 calc R U . . .
C51 C 1.1187(3) 0.3026(3) 0.4123(2) 0.0355(11) Uani 1 1 d . . . . .
H51A H 1.0577 0.2948 0.4343 0.053 Uiso 1 1 calc R U . . .
H51B H 1.1659 0.3002 0.4427 0.053 Uiso 1 1 calc R U . . .
H51C H 1.1031 0.3610 0.3869 0.053 Uiso 1 1 calc R U . . .
C45 C 0.4603(3) 0.1988(3) 0.13657(18) 0.0212(9) Uani 1 1 d . . . . .
C52 C 1.1869(4) 0.1319(3) 0.4083(2) 0.0376(12) Uani 1 1 d . . . . .
H52A H 1.1250 0.1262 0.4304 0.056 Uiso 1 1 calc R U . . .
H52B H 1.2134 0.0843 0.3807 0.056 Uiso 1 1 calc R U . . .
H52C H 1.2354 0.1263 0.4386 0.056 Uiso 1 1 calc R U . . .
C53 C 1.0167(3) -0.1106(3) 0.39085(18) 0.0224(9) Uani 1 1 d . . . . .
C7 C 0.8224(3) 0.3278(3) -0.04909(18) 0.0212(9) Uani 1 1 d . . . . .
H7 H 0.8406 0.3717 -0.0314 0.025 Uiso 1 1 calc R U . . .
C21 C 0.6898(3) 0.2699(3) 0.53779(19) 0.0261(9) Uani 1 1 d . . . . .
C41 C 0.5338(3) 0.5616(3) 0.11569(18) 0.0217(9) Uani 1 1 d . . . . .
C9 C 0.5551(3) 0.4236(3) 0.3526(2) 0.0330(11) Uani 1 1 d . . . . .
H9A H 0.5910 0.4628 0.3334 0.040 Uiso 1 1 calc R U . . .
C33 C 1.1686(3) 0.4493(3) 0.08191(19) 0.0234(9) Uani 1 1 d . . . . .
H33 H 1.2083 0.4757 0.1006 0.028 Uiso 1 1 calc R U . . .
C26 C 1.3730(3) -0.0808(3) 0.1945(2) 0.0276(10) Uani 1 1 d . . . . .
H26 H 1.4193 -0.1204 0.2219 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7688(3) 0.1983(3) -0.10122(19) 0.0265(9) Uani 1 1 d . . . . .
H3 H 0.7498 0.1547 -0.1187 0.032 Uiso 1 1 calc R U . . .
C25 C 1.4018(3) -0.0679(3) 0.1302(2) 0.0244(9) Uani 1 1 d . . . . .
C32 C 1.1739(3) 0.4514(3) 0.01648(19) 0.0243(9) Uani 1 1 d . . . . .
H32 H 1.2176 0.4787 -0.0086 0.029 Uiso 1 1 calc R U . . .
C29 C 1.0456(3) 0.3699(2) 0.09026(18) 0.0184(8) Uani 1 1 d . . . . .
C31 C 1.1151(3) 0.4134(3) -0.01177(19) 0.0231(9) Uani 1 1 d . . . . .
H31 H 1.1196 0.4145 -0.0558 0.028 Uiso 1 1 calc R U . . .
C35 C 0.8725(3) -0.0425(2) 0.11722(17) 0.0169(8) Uani 1 1 d . . . . .
C22 C 1.2063(3) 0.0222(2) 0.17747(17) 0.0156(8) Uani 1 1 d . . . . .
C57 C 0.8336(3) 0.6369(3) 0.2764(2) 0.0265(10) Uani 1 1 d . . . . .
C11 C 1.3309(3) -0.0106(3) 0.08977(19) 0.0239(9) Uani 1 1 d . . . . .
H11 H 1.3486 -0.0024 0.0464 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7271(3) 0.1762(3) 0.45037(18) 0.0254(9) Uani 1 1 d . . . . .
H20 H 0.7178 0.1284 0.4320 0.031 Uiso 1 1 calc R U . . .
C38 C 0.8653(3) -0.1715(3) 0.0431(2) 0.0315(10) Uani 1 1 d . . . . .
H38 H 0.8613 -0.2135 0.0168 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6784(3) 0.1985(3) 0.50899(19) 0.0298(10) Uani 1 1 d . . . . .
H19 H 0.6372 0.1649 0.5296 0.036 Uiso 1 1 calc R U . . .
C61 C 0.5672(3) 0.9298(3) 0.38071(18) 0.0215(9) Uani 1 1 d . . . . .
C40 C 0.7994(3) -0.0861(3) 0.1326(2) 0.0283(10) Uani 1 1 d . . . . .
H40 H 0.7533 -0.0722 0.1675 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4501(3) 0.3079(3) 0.41201(19) 0.0276(10) Uani 1 1 d . . . . .
H12A H 0.4158 0.2679 0.4321 0.033 Uiso 1 1 calc R U . . .
C48 C 0.4153(3) 0.1442(3) 0.1905(2) 0.0305(10) Uani 1 1 d . . . . .
H48A H 0.4595 0.0823 0.1962 0.046 Uiso 1 1 calc R U . . .
H48B H 0.4080 0.1721 0.2292 0.046 Uiso 1 1 calc R U . . .
H48C H 0.3501 0.1439 0.1800 0.046 Uiso 1 1 calc R U . . .
C37 C 0.9405(3) -0.1295(3) 0.02998(19) 0.0280(10) Uani 1 1 d . . . . .
H37 H 0.9885 -0.1452 -0.0039 0.034 Uiso 1 1 calc R U . . .
C27 C 1.2762(3) -0.0356(3) 0.21842(19) 0.0216(9) Uani 1 1 d . . . . .
H27 H 1.2581 -0.0439 0.2617 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8428(4) 0.2393(3) -0.2097(2) 0.0408(12) Uani 1 1 d . . . . .
H5A H 0.8192 0.1910 -0.2193 0.061 Uiso 1 1 calc R U . . .
H5B H 0.8107 0.2950 -0.2354 0.061 Uiso 1 1 calc R U . . .
H5C H 0.9149 0.2232 -0.2185 0.061 Uiso 1 1 calc R U . . .
C42 C 0.5521(3) 0.6152(3) 0.0517(2) 0.0324(11) Uani 1 1 d . . . . .
H42A H 0.6026 0.6441 0.0553 0.049 Uiso 1 1 calc R U . . .
H42B H 0.5751 0.5738 0.0195 0.049 Uiso 1 1 calc R U . . .
H42C H 0.4901 0.6612 0.0402 0.049 Uiso 1 1 calc R U . . .
C49 C 1.1659(3) 0.2255(3) 0.3690(2) 0.0287(10) Uani 1 1 d . . . . .
C13 C 0.5094(3) 0.2859(3) 0.35653(19) 0.0258(9) Uani 1 1 d . . . . .
H13 H 0.5135 0.2324 0.3395 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8428(3) 0.3191(3) -0.11403(19) 0.0259(9) Uani 1 1 d . . . . .
H6 H 0.8737 0.3578 -0.1396 0.031 Uiso 1 1 calc R U . . .
C23 C 1.2338(3) 0.0346(3) 0.11341(18) 0.0198(8) Uani 1 1 d . . . . .
H23 H 1.1871 0.0734 0.0860 0.024 Uiso 1 1 calc R U . . .
C63 C 0.6083(3) 0.9137(3) 0.44652(19) 0.0347(11) Uani 1 1 d . . . . .
H63A H 0.6128 0.9704 0.4578 0.052 Uiso 1 1 calc R U . . .
H63B H 0.5636 0.8915 0.4773 0.052 Uiso 1 1 calc R U . . .
H63C H 0.6745 0.8692 0.4458 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7895(3) 0.2250(2) 0.41899(16) 0.0153(8) Uani 1 1 d . . . . .
C28 C 1.5088(3) -0.1154(3) 0.1050(2) 0.0398(12) Uani 1 1 d . . . . .
H28A H 1.5471 -0.1520 0.1395 0.060 Uiso 1 1 calc R U . . .
H28B H 1.5070 -0.1540 0.0737 0.060 Uiso 1 1 calc R U . . .
H28C H 1.5402 -0.0702 0.0860 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4930(4) 0.4442(3) 0.4083(2) 0.0393(12) Uani 1 1 d . . . . .
H10 H 0.4873 0.4981 0.4253 0.047 Uiso 1 1 calc R U . . .
C59 C 0.7311(3) 0.6851(3) 0.2483(2) 0.0326(10) Uani 1 1 d . . . . .
H59A H 0.7366 0.6770 0.2040 0.049 Uiso 1 1 calc R U . . .
H59B H 0.6810 0.6591 0.2702 0.049 Uiso 1 1 calc R U . . .
H59C H 0.7113 0.7493 0.2532 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7508(3) 0.3196(3) 0.50555(19) 0.0268(9) Uani 1 1 d . . . . .
H17 H 0.7588 0.3681 0.5236 0.032 Uiso 1 1 calc R U . . .
C56 C 0.9271(3) -0.1253(3) 0.4337(2) 0.0367(11) Uani 1 1 d . . . . .
H56A H 0.8858 -0.1463 0.4098 0.055 Uiso 1 1 calc R U . . .
H56B H 0.9515 -0.1704 0.4688 0.055 Uiso 1 1 calc R U . . .
H56C H 0.8875 -0.0685 0.4495 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4400(3) 0.3869(3) 0.43858(19) 0.0286(10) Uani 1 1 d . . . . .
C36 C 0.9439(3) -0.0647(3) 0.06717(18) 0.0222(9) Uani 1 1 d . . . . .
H36 H 0.9940 -0.0359 0.0586 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5628(3) 0.3438(2) 0.32619(17) 0.0159(8) Uani 1 1 d . . . . .
C46 C 0.4739(3) 0.1542(3) 0.07499(18) 0.0317(11) Uani 1 1 d . . . . .
H46A H 0.5179 0.0923 0.0811 0.048 Uiso 1 1 calc R U . . .
H46B H 0.4092 0.1542 0.0636 0.048 Uiso 1 1 calc R U . . .
H46C H 0.5033 0.1883 0.0416 0.048 Uiso 1 1 calc R U . . .
C30 C 1.0494(3) 0.3735(3) 0.02502(18) 0.0222(9) Uani 1 1 d . . . . .
H30 H 1.0081 0.3493 0.0059 0.027 Uiso 1 1 calc R U . . .
C58 C 0.9140(3) 0.6771(3) 0.2399(2) 0.0411(12) Uani 1 1 d . . . . .
H58A H 0.9784 0.6471 0.2574 0.062 Uiso 1 1 calc R U . . .
H58B H 0.9190 0.6678 0.1958 0.062 Uiso 1 1 calc R U . . .
H58C H 0.8949 0.7416 0.2439 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3730(4) 0.4090(4) 0.4990(2) 0.0466(13) Uani 1 1 d . . . . .
H14A H 0.3748 0.4662 0.5107 0.070 Uiso 1 1 calc R U . . .
H14B H 0.3046 0.4136 0.4918 0.070 Uiso 1 1 calc R U . . .
H14C H 0.3970 0.3611 0.5326 0.070 Uiso 1 1 calc R U . . .
C60 C 0.8285(4) 0.6480(3) 0.3474(2) 0.0401(12) Uani 1 1 d . . . . .
H60A H 0.8937 0.6171 0.3636 0.060 Uiso 1 1 calc R U . . .
H60B H 0.8095 0.7119 0.3529 0.060 Uiso 1 1 calc R U . . .
H60C H 0.7792 0.6217 0.3700 0.060 Uiso 1 1 calc R U . . .
C62 C 0.4620(3) 1.0017(3) 0.3814(2) 0.0373(11) Uani 1 1 d . . . . .
H62A H 0.4668 1.0580 0.3928 0.056 Uiso 1 1 calc R U . . .
H62B H 0.4367 1.0120 0.3399 0.056 Uiso 1 1 calc R U . . .
H62C H 0.4165 0.9799 0.4118 0.056 Uiso 1 1 calc R U . . .
C43 C 0.4993(3) 0.6276(3) 0.1677(2) 0.0333(11) Uani 1 1 d . . . . .
H43A H 0.5503 0.6563 0.1704 0.050 Uiso 1 1 calc R U . . .
H43B H 0.4369 0.6738 0.1571 0.050 Uiso 1 1 calc R U . . .
H43C H 0.4892 0.5939 0.2079 0.050 Uiso 1 1 calc R U . . .
C50 C 1.2631(3) 0.2362(4) 0.3333(2) 0.0519(15) Uani 1 1 d . . . . .
H50A H 1.2486 0.2952 0.3089 0.078 Uiso 1 1 calc R U . . .
H50B H 1.3119 0.2311 0.3633 0.078 Uiso 1 1 calc R U . . .
H50C H 1.2900 0.1891 0.3054 0.078 Uiso 1 1 calc R U . . .
C16 C 0.7999(3) 0.2978(3) 0.44676(18) 0.0231(9) Uani 1 1 d . . . . .
H16 H 0.8401 0.3321 0.4258 0.028 Uiso 1 1 calc R U . . .
C54 C 1.0832(3) -0.0772(3) 0.4281(2) 0.0316(10) Uani 1 1 d . . . . .
H54A H 1.1394 -0.0681 0.4007 0.047 Uiso 1 1 calc R U . . .
H54B H 1.0440 -0.0202 0.4439 0.047 Uiso 1 1 calc R U . . .
H54C H 1.1080 -0.1221 0.4632 0.047 Uiso 1 1 calc R U . . .
O16 O 0.99472(18) 0.03859(17) 0.15896(11) 0.0163(5) Uani 1 1 d . . . . .
O5 O 0.89371(18) 0.30208(17) 0.08236(11) 0.0172(6) Uani 1 1 d . . . . .
O10 O 0.92955(18) 0.16551(16) 0.24637(11) 0.0146(5) Uani 1 1 d . . . . .
H9 H 0.710(4) 0.132(4) 0.309(3) 0.09(2) 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
Sb1 O1 1.901(2) . ?
Sb1 O2 2.009(2) . ?
Sb1 O3 2.028(2) . ?
Sb1 O4 2.030(2) . ?
Sb1 O5 2.041(2) . ?
Sb1 C1 2.086(4) . ?
Sb2 O1 1.934(2) . ?
Sb2 O8 2.001(2) . ?
Sb2 O7 2.010(2) . ?
Sb2 O9 2.026(3) . ?
Sb2 O6 2.032(2) . ?
Sb2 C8 2.097(4) . ?
Sb2 Sb3 3.1363(4) . ?
Sb3 O10 1.946(2) . ?
Sb3 O8 2.001(2) . ?
Sb3 O11 2.012(2) . ?
Sb3 O13 2.020(2) . ?
Sb3 O9 2.029(3) . ?
Sb3 C15 2.102(3) . ?
Sb4 O10 1.921(2) . ?
Sb4 O14 2.012(2) . ?
Sb4 O18 2.017(2) . ?
Sb4 O16 2.019(2) . ?
Sb4 O15 2.044(2) . ?
Sb4 C22 2.104(3) . ?
Se2 O16 1.730(2) . ?
Se2 O4 1.731(2) . ?
Se2 C35 1.919(4) . ?
Se1 O5 1.721(2) . ?
Se1 O15 1.724(2) . ?
Se1 C29 1.928(3) . ?
P1 O20 1.499(3) . ?
P1 O7 1.550(3) . ?
P1 O3 1.555(3) . ?
P1 C41 1.810(4) . ?
P5 O23 1.531(3) . ?
P5 O21 1.531(3) . ?
P5 O22 1.543(3) . ?
P5 C57 1.801(4) . ?
P2 O19 1.501(3) . ?
P2 O6 1.554(3) . ?
P2 O2 1.561(2) . ?
P2 C45 1.807(4) . ?
P6 O26 1.504(3) . ?
P6 O25 1.539(3) . ?
P6 O24 1.548(3) . ?
P6 C61 1.805(4) . ?
P4 O17 1.503(3) . ?
P4 O11 1.555(3) . ?
P4 O18 1.557(3) . ?
P4 C53 1.806(4) . ?
P3 O12 1.496(3) . ?
P3 O14 1.546(3) . ?
P3 O13 1.551(3) . ?
P3 C49 1.809(4) . ?
O9 H9 0.87(6) . ?
C1 C2 1.377(5) . ?
C1 C7 1.386(5) . ?
C4 C6 1.381(6) . ?
C4 C3 1.387(5) . ?
C4 C5 1.504(5) . ?
O24 H24 0.8200 . ?
C34 C29 1.389(5) . ?
C34 C33 1.391(5) . ?
C34 H34 0.9300 . ?
O21 H21 0.8200 . ?
O25 H25 0.8200 . ?
O22 H22 0.8200 . ?
C2 C3 1.371(5) . ?
C2 H2 0.9300 . ?
C64 C61 1.525(5) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C18 C21 1.510(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O12 H12 0.8200 . ?
C44 C41 1.520(6) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C47 C45 1.517(6) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C39 C38 1.377(6) . ?
C39 C40 1.388(6) . ?
C39 H39 0.9300 . ?
C55 C53 1.533(5) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C51 C49 1.541(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C45 C46 1.527(5) . ?
C45 C48 1.529(5) . ?
C52 C49 1.529(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C56 1.524(5) . ?
C53 C54 1.526(6) . ?
C7 C6 1.396(5) . ?
C7 H7 0.9300 . ?
C21 C17 1.388(6) . ?
C21 C19 1.391(6) . ?
C41 C42 1.536(5) . ?
C41 C43 1.541(5) . ?
C9 C8 1.392(5) . ?
C9 C10 1.399(6) . ?
C9 H9A 0.9300 . ?
C33 C32 1.382(5) . ?
C33 H33 0.9300 . ?
C26 C27 1.385(5) . ?
C26 C25 1.389(6) . ?
C26 H26 0.9300 . ?
C3 H3 0.9300 . ?
C25 C11 1.387(5) . ?
C25 C28 1.514(5) . ?
C32 C31 1.374(6) . ?
C32 H32 0.9300 . ?
C29 C30 1.377(5) . ?
C31 C30 1.379(5) . ?
C31 H31 0.9300 . ?
C35 C36 1.376(5) . ?
C35 C40 1.380(5) . ?
C22 C23 1.379(5) . ?
C22 C27 1.389(5) . ?
C57 C59 1.530(6) . ?
C57 C60 1.534(6) . ?
C57 C58 1.539(6) . ?
C11 C23 1.386(5) . ?
C11 H11 0.9300 . ?
C20 C19 1.385(5) . ?
C20 C15 1.388(5) . ?
C20 H20 0.9300 . ?
C38 C37 1.383(6) . ?
C38 H38 0.9300 . ?
C19 H19 0.9300 . ?
C61 C63 1.529(6) . ?
C61 C62 1.535(5) . ?
C40 H40 0.9300 . ?
C12 C24 1.374(6) . ?
C12 C13 1.382(5) . ?
C12 H12A 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C37 C36 1.374(5) . ?
C37 H37 0.9300 . ?
C27 H27 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C49 C50 1.524(6) . ?
C13 C8 1.391(5) . ?
C13 H13 0.9300 . ?
C6 H6 0.9300 . ?
C23 H23 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C15 C16 1.392(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C10 C24 1.380(6) . ?
C10 H10 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C17 C16 1.389(5) . ?
C17 H17 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C24 C14 1.515(6) . ?
C36 H36 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C30 H30 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C16 H16 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

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
O1 Sb1 O2 90.75(10) . . ?
O1 Sb1 O3 90.41(10) . . ?
O2 Sb1 O3 88.97(10) . . ?
O1 Sb1 O4 87.45(10) . . ?
O2 Sb1 O4 91.14(10) . . ?
O3 Sb1 O4 177.86(10) . . ?
O1 Sb1 O5 87.34(10) . . ?
O2 Sb1 O5 178.09(10) . . ?
O3 Sb1 O5 91.18(10) . . ?
O4 Sb1 O5 88.64(10) . . ?
O1 Sb1 C1 173.33(12) . . ?
O2 Sb1 C1 92.86(12) . . ?
O3 Sb1 C1 95.26(12) . . ?
O4 Sb1 C1 86.88(12) . . ?
O5 Sb1 C1 89.02(12) . . ?
O1 Sb2 O8 86.34(10) . . ?
O1 Sb2 O7 88.45(10) . . ?
O8 Sb2 O7 93.70(10) . . ?
O1 Sb2 O9 86.18(10) . . ?
O8 Sb2 O9 77.69(10) . . ?
O7 Sb2 O9 170.12(10) . . ?
O1 Sb2 O6 88.12(10) . . ?
O8 Sb2 O6 169.39(10) . . ?
O7 Sb2 O6 95.19(10) . . ?
O9 Sb2 O6 92.92(10) . . ?
O1 Sb2 C8 177.94(12) . . ?
O8 Sb2 C8 95.71(12) . . ?
O7 Sb2 C8 91.61(12) . . ?
O9 Sb2 C8 94.05(12) . . ?
O6 Sb2 C8 89.83(12) . . ?
O1 Sb2 Sb3 83.29(7) . . ?
O8 Sb2 Sb3 38.41(7) . . ?
O7 Sb2 Sb3 131.65(7) . . ?
O9 Sb2 Sb3 39.36(7) . . ?
O6 Sb2 Sb3 131.81(7) . . ?
C8 Sb2 Sb3 98.18(10) . . ?
O10 Sb3 O8 89.69(10) . . ?
O10 Sb3 O11 87.66(10) . . ?
O8 Sb3 O11 167.83(10) . . ?
O10 Sb3 O13 87.55(10) . . ?
O8 Sb3 O13 95.76(10) . . ?
O11 Sb3 O13 95.99(10) . . ?
O10 Sb3 O9 87.60(10) . . ?
O8 Sb3 O9 77.62(10) . . ?
O11 Sb3 O9 90.39(10) . . ?
O13 Sb3 O9 171.81(10) . . ?
O10 Sb3 C15 175.45(12) . . ?
O8 Sb3 C15 93.73(12) . . ?
O11 Sb3 C15 89.61(12) . . ?
O13 Sb3 C15 89.12(12) . . ?
O9 Sb3 C15 96.07(12) . . ?
O10 Sb3 Sb2 86.37(7) . . ?
O8 Sb3 Sb2 38.39(7) . . ?
O11 Sb3 Sb2 129.51(7) . . ?
O13 Sb3 Sb2 133.68(7) . . ?
O9 Sb3 Sb2 39.31(7) . . ?
C15 Sb3 Sb2 98.18(10) . . ?
O10 Sb4 O14 89.73(10) . . ?
O10 Sb4 O18 90.54(10) . . ?
O14 Sb4 O18 87.37(10) . . ?
O10 Sb4 O16 88.97(10) . . ?
O14 Sb4 O16 177.80(9) . . ?
O18 Sb4 O16 90.87(10) . . ?
O10 Sb4 O15 86.43(10) . . ?
O14 Sb4 O15 92.52(10) . . ?
O18 Sb4 O15 176.97(10) . . ?
O16 Sb4 O15 89.17(10) . . ?
O10 Sb4 C22 176.89(12) . . ?
O14 Sb4 C22 90.25(12) . . ?
O18 Sb4 C22 92.57(12) . . ?
O16 Sb4 C22 91.14(12) . . ?
O15 Sb4 C22 90.46(12) . . ?
O16 Se2 O4 98.59(11) . . ?
O16 Se2 C35 94.88(14) . . ?
O4 Se2 C35 93.24(13) . . ?
O5 Se1 O15 101.76(12) . . ?
O5 Se1 C29 94.00(14) . . ?
O15 Se1 C29 94.72(13) . . ?
O20 P1 O7 112.84(15) . . ?
O20 P1 O3 111.54(15) . . ?
O7 P1 O3 110.79(14) . . ?
O20 P1 C41 109.72(17) . . ?
O7 P1 C41 104.84(16) . . ?
O3 P1 C41 106.71(16) . . ?
O23 P5 O21 108.78(16) . . ?
O23 P5 O22 112.52(17) . . ?
O21 P5 O22 110.73(16) . . ?
O23 P5 C57 106.54(18) . . ?
O21 P5 C57 111.56(18) . . ?
O22 P5 C57 106.66(17) . . ?
O19 P2 O6 112.54(15) . . ?
O19 P2 O2 111.59(14) . . ?
O6 P2 O2 108.84(14) . . ?
O19 P2 C45 111.24(17) . . ?
O6 P2 C45 107.47(16) . . ?
O2 P2 C45 104.80(16) . . ?
O26 P6 O25 113.64(16) . . ?
O26 P6 O24 112.49(16) . . ?
O25 P6 O24 109.76(16) . . ?
O26 P6 C61 108.69(17) . . ?
O25 P6 C61 105.99(16) . . ?
O24 P6 C61 105.75(17) . . ?
O17 P4 O11 112.99(15) . . ?
O17 P4 O18 110.66(14) . . ?
O11 P4 O18 109.34(14) . . ?
O17 P4 C53 112.49(17) . . ?
O11 P4 C53 104.30(16) . . ?
O18 P4 C53 106.69(16) . . ?
O12 P3 O14 109.88(15) . . ?
O12 P3 O13 112.68(15) . . ?
O14 P3 O13 110.74(14) . . ?
O12 P3 C49 112.61(19) . . ?
O14 P3 C49 105.20(17) . . ?
O13 P3 C49 105.41(16) . . ?
Se2 O4 Sb1 127.10(13) . . ?
P3 O13 Sb3 132.82(15) . . ?
Sb2 O9 Sb3 101.33(11) . . ?
Sb2 O9 H9 130(4) . . ?
Sb3 O9 H9 126(4) . . ?
C2 C1 C7 119.7(3) . . ?
C2 C1 Sb1 119.5(3) . . ?
C7 C1 Sb1 120.3(3) . . ?
P1 O7 Sb2 136.75(15) . . ?
C6 C4 C3 118.3(4) . . ?
C6 C4 C5 121.4(4) . . ?
C3 C4 C5 120.3(4) . . ?
P2 O2 Sb1 126.32(15) . . ?
P4 O11 Sb3 132.84(14) . . ?
P4 O18 Sb4 127.27(14) . . ?
P6 O24 H24 109.5 . . ?
P2 O6 Sb2 129.42(14) . . ?
Se1 O15 Sb4 125.32(13) . . ?
P1 O3 Sb1 133.16(15) . . ?
C29 C34 C33 118.2(4) . . ?
C29 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
P5 O21 H21 109.5 . . ?
P6 O25 H25 109.5 . . ?
Sb2 O8 Sb3 103.20(11) . . ?
P5 O22 H22 109.5 . . ?
P3 O14 Sb4 129.43(14) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C21 C18 H18A 109.5 . . ?
C21 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C21 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P3 O12 H12 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C38 C39 C40 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
Sb1 O1 Sb2 138.09(13) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C45 C46 109.7(4) . . ?
C47 C45 C48 109.9(3) . . ?
C46 C45 C48 110.0(3) . . ?
C47 C45 P2 110.6(3) . . ?
C46 C45 P2 108.2(3) . . ?
C48 C45 P2 108.5(3) . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C53 C54 110.1(3) . . ?
C56 C53 C55 109.6(3) . . ?
C54 C53 C55 110.5(3) . . ?
C56 C53 P4 108.2(3) . . ?
C54 C53 P4 108.9(3) . . ?
C55 C53 P4 109.4(3) . . ?
C1 C7 C6 120.0(4) . . ?
C1 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C17 C21 C19 117.9(4) . . ?
C17 C21 C18 120.6(4) . . ?
C19 C21 C18 121.5(4) . . ?
C44 C41 C42 110.0(3) . . ?
C44 C41 C43 110.3(3) . . ?
C42 C41 C43 109.4(3) . . ?
C44 C41 P1 109.8(3) . . ?
C42 C41 P1 109.0(3) . . ?
C43 C41 P1 108.2(3) . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C32 C33 C34 120.3(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C2 C3 C4 122.0(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C11 C25 C26 118.8(4) . . ?
C11 C25 C28 120.9(4) . . ?
C26 C25 C28 120.3(4) . . ?
C31 C32 C33 120.4(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C30 C29 C34 121.5(3) . . ?
C30 C29 Se1 120.7(3) . . ?
C34 C29 Se1 117.8(3) . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C36 C35 C40 121.7(4) . . ?
C36 C35 Se2 119.2(3) . . ?
C40 C35 Se2 118.7(3) . . ?
C23 C22 C27 119.8(3) . . ?
C23 C22 Sb4 121.1(3) . . ?
C27 C22 Sb4 119.1(3) . . ?
C59 C57 C60 111.4(4) . . ?
C59 C57 C58 109.2(4) . . ?
C60 C57 C58 109.7(4) . . ?
C59 C57 P5 109.0(3) . . ?
C60 C57 P5 109.1(3) . . ?
C58 C57 P5 108.3(3) . . ?
C23 C11 C25 120.6(4) . . ?
C23 C11 H11 119.7 . . ?
C25 C11 H11 119.7 . . ?
C19 C20 C15 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C20 C19 C21 121.5(4) . . ?
C20 C19 H19 119.2 . . ?
C21 C19 H19 119.2 . . ?
C64 C61 C63 109.7(3) . . ?
C64 C61 C62 109.7(3) . . ?
C63 C61 C62 109.7(4) . . ?
C64 C61 P6 110.4(3) . . ?
C63 C61 P6 109.0(3) . . ?
C62 C61 P6 108.3(3) . . ?
C35 C40 C39 118.3(4) . . ?
C35 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
C24 C12 C13 122.3(4) . . ?
C24 C12 H12A 118.8 . . ?
C13 C12 H12A 118.8 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C36 C37 C38 119.7(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C26 C27 C22 119.7(4) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C50 C49 C52 110.5(4) . . ?
C50 C49 C51 110.6(4) . . ?
C52 C49 C51 110.1(4) . . ?
C50 C49 P3 107.6(3) . . ?
C52 C49 P3 109.2(3) . . ?
C51 C49 P3 108.7(3) . . ?
C12 C13 C8 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C4 C6 C7 120.4(4) . . ?
C4 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C22 C23 C11 120.3(4) . . ?
C22 C23 H23 119.9 . . ?
C11 C23 H23 119.9 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C20 C15 C16 118.7(3) . . ?
C20 C15 Sb3 120.5(3) . . ?
C16 C15 Sb3 120.6(3) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C10 C9 121.8(4) . . ?
C24 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C21 C17 C16 121.0(4) . . ?
C21 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C12 C24 C10 117.5(4) . . ?
C12 C24 C14 120.6(4) . . ?
C10 C24 C14 121.9(4) . . ?
C37 C36 C35 119.5(4) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C13 C8 C9 118.9(3) . . ?
C13 C8 Sb2 120.0(3) . . ?
C9 C8 Sb2 120.5(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C24 C14 H14A 109.5 . . ?
C24 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C24 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Se2 O16 Sb4 123.14(13) . . ?
Se1 O5 Sb1 128.43(13) . . ?
Sb4 O10 Sb3 138.21(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O16 Se2 O4 Sb1 -114.12(16) . . . . ?
C35 Se2 O4 Sb1 150.45(18) . . . . ?
O12 P3 O13 Sb3 77.7(2) . . . . ?
O14 P3 O13 Sb3 -45.8(2) . . . . ?
C49 P3 O13 Sb3 -159.1(2) . . . . ?
O20 P1 O7 Sb2 -95.5(2) . . . . ?
O3 P1 O7 Sb2 30.3(3) . . . . ?
C41 P1 O7 Sb2 145.1(2) . . . . ?
O19 P2 O2 Sb1 -65.3(2) . . . . ?
O6 P2 O2 Sb1 59.5(2) . . . . ?
C45 P2 O2 Sb1 174.23(18) . . . . ?
O17 P4 O11 Sb3 -73.8(2) . . . . ?
O18 P4 O11 Sb3 49.9(2) . . . . ?
C53 P4 O11 Sb3 163.7(2) . . . . ?
O17 P4 O18 Sb4 67.7(2) . . . . ?
O11 P4 O18 Sb4 -57.4(2) . . . . ?
C53 P4 O18 Sb4 -169.64(19) . . . . ?
O19 P2 O6 Sb2 67.0(2) . . . . ?
O2 P2 O6 Sb2 -57.3(2) . . . . ?
C45 P2 O6 Sb2 -170.24(19) . . . . ?
O5 Se1 O15 Sb4 -108.50(16) . . . . ?
C29 Se1 O15 Sb4 156.41(18) . . . . ?
O20 P1 O3 Sb1 87.8(2) . . . . ?
O7 P1 O3 Sb1 -38.8(2) . . . . ?
C41 P1 O3 Sb1 -152.4(2) . . . . ?
O12 P3 O14 Sb4 -72.6(2) . . . . ?
O13 P3 O14 Sb4 52.5(2) . . . . ?
C49 P3 O14 Sb4 166.0(2) . . . . ?
C7 C1 C2 C3 0.0(6) . . . . ?
Sb1 C1 C2 C3 -172.4(3) . . . . ?
O19 P2 C45 C47 172.6(3) . . . . ?
O6 P2 C45 C47 49.0(3) . . . . ?
O2 P2 C45 C47 -66.6(3) . . . . ?
O19 P2 C45 C46 -67.2(3) . . . . ?
O6 P2 C45 C46 169.2(3) . . . . ?
O2 P2 C45 C46 53.5(3) . . . . ?
O19 P2 C45 C48 52.1(3) . . . . ?
O6 P2 C45 C48 -71.5(3) . . . . ?
O2 P2 C45 C48 172.8(3) . . . . ?
O17 P4 C53 C56 -61.7(3) . . . . ?
O11 P4 C53 C56 61.1(3) . . . . ?
O18 P4 C53 C56 176.8(3) . . . . ?
O17 P4 C53 C54 178.6(3) . . . . ?
O11 P4 C53 C54 -58.6(3) . . . . ?
O18 P4 C53 C54 57.1(3) . . . . ?
O17 P4 C53 C55 57.7(3) . . . . ?
O11 P4 C53 C55 -179.5(3) . . . . ?
O18 P4 C53 C55 -63.8(3) . . . . ?
C2 C1 C7 C6 0.0(6) . . . . ?
Sb1 C1 C7 C6 172.4(3) . . . . ?
O20 P1 C41 C44 176.8(3) . . . . ?
O7 P1 C41 C44 -61.8(3) . . . . ?
O3 P1 C41 C44 55.8(3) . . . . ?
O20 P1 C41 C42 56.2(3) . . . . ?
O7 P1 C41 C42 177.6(3) . . . . ?
O3 P1 C41 C42 -64.8(3) . . . . ?
O20 P1 C41 C43 -62.8(3) . . . . ?
O7 P1 C41 C43 58.7(3) . . . . ?
O3 P1 C41 C43 176.3(3) . . . . ?
C29 C34 C33 C32 -0.4(6) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C6 C4 C3 C2 -1.6(6) . . . . ?
C5 C4 C3 C2 177.0(4) . . . . ?
C27 C26 C25 C11 -1.8(6) . . . . ?
C27 C26 C25 C28 178.0(4) . . . . ?
C34 C33 C32 C31 0.5(6) . . . . ?
C33 C34 C29 C30 -0.8(6) . . . . ?
C33 C34 C29 Se1 176.4(3) . . . . ?
C33 C32 C31 C30 0.6(6) . . . . ?
O23 P5 C57 C59 178.1(3) . . . . ?
O21 P5 C57 C59 59.5(3) . . . . ?
O22 P5 C57 C59 -61.5(3) . . . . ?
O23 P5 C57 C60 -60.1(3) . . . . ?
O21 P5 C57 C60 -178.7(3) . . . . ?
O22 P5 C57 C60 60.3(3) . . . . ?
O23 P5 C57 C58 59.3(3) . . . . ?
O21 P5 C57 C58 -59.3(3) . . . . ?
O22 P5 C57 C58 179.7(3) . . . . ?
C26 C25 C11 C23 1.5(6) . . . . ?
C28 C25 C11 C23 -178.3(4) . . . . ?
C40 C39 C38 C37 2.5(7) . . . . ?
C15 C20 C19 C21 0.5(6) . . . . ?
C17 C21 C19 C20 0.8(6) . . . . ?
C18 C21 C19 C20 -177.2(4) . . . . ?
O26 P6 C61 C64 179.2(3) . . . . ?
O25 P6 C61 C64 -58.3(3) . . . . ?
O24 P6 C61 C64 58.2(3) . . . . ?
O26 P6 C61 C63 -60.2(3) . . . . ?
O25 P6 C61 C63 62.3(3) . . . . ?
O24 P6 C61 C63 178.8(3) . . . . ?
O26 P6 C61 C62 59.1(3) . . . . ?
O25 P6 C61 C62 -178.4(3) . . . . ?
O24 P6 C61 C62 -61.9(3) . . . . ?
C36 C35 C40 C39 -2.5(6) . . . . ?
Se2 C35 C40 C39 170.6(3) . . . . ?
C38 C39 C40 C35 0.1(7) . . . . ?
C39 C38 C37 C36 -2.7(7) . . . . ?
C25 C26 C27 C22 1.2(6) . . . . ?
C23 C22 C27 C26 -0.4(6) . . . . ?
Sb4 C22 C27 C26 -177.6(3) . . . . ?
O12 P3 C49 C50 -53.1(4) . . . . ?
O14 P3 C49 C50 66.6(4) . . . . ?
O13 P3 C49 C50 -176.3(3) . . . . ?
O12 P3 C49 C52 -173.1(3) . . . . ?
O14 P3 C49 C52 -53.5(3) . . . . ?
O13 P3 C49 C52 63.6(3) . . . . ?
O12 P3 C49 C51 66.7(3) . . . . ?
O14 P3 C49 C51 -173.6(3) . . . . ?
O13 P3 C49 C51 -56.5(3) . . . . ?
C24 C12 C13 C8 1.1(6) . . . . ?
C3 C4 C6 C7 1.6(6) . . . . ?
C5 C4 C6 C7 -177.0(4) . . . . ?
C1 C7 C6 C4 -0.8(6) . . . . ?
C27 C22 C23 C11 0.2(6) . . . . ?
Sb4 C22 C23 C11 177.3(3) . . . . ?
C25 C11 C23 C22 -0.8(6) . . . . ?
C19 C20 C15 C16 -1.7(6) . . . . ?
C19 C20 C15 Sb3 -176.5(3) . . . . ?
C8 C9 C10 C24 1.0(7) . . . . ?
C19 C21 C17 C16 -0.8(6) . . . . ?
C18 C21 C17 C16 177.2(4) . . . . ?
C13 C12 C24 C10 -1.0(7) . . . . ?
C13 C12 C24 C14 179.1(4) . . . . ?
C9 C10 C24 C12 -0.1(7) . . . . ?
C9 C10 C24 C14 179.8(5) . . . . ?
C38 C37 C36 C35 0.3(6) . . . . ?
C40 C35 C36 C37 2.3(6) . . . . ?
Se2 C35 C36 C37 -170.7(3) . . . . ?
C12 C13 C8 C9 -0.2(6) . . . . ?
C12 C13 C8 Sb2 171.4(3) . . . . ?
C10 C9 C8 C13 -0.9(6) . . . . ?
C10 C9 C8 Sb2 -172.4(3) . . . . ?
C34 C29 C30 C31 2.0(6) . . . . ?
Se1 C29 C30 C31 -175.2(3) . . . . ?
C32 C31 C30 C29 -1.8(6) . . . . ?
C21 C17 C16 C15 -0.4(6) . . . . ?
C20 C15 C16 C17 1.7(6) . . . . ?
Sb3 C15 C16 C17 176.5(3) . . . . ?
O4 Se2 O16 Sb4 102.87(15) . . . . ?
C35 Se2 O16 Sb4 -163.10(17) . . . . ?
O15 Se1 O5 Sb1 98.84(17) . . . . ?
C29 Se1 O5 Sb1 -165.49(18) . . . . ?

_refine_diff_density_max         0.880
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.116

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 316 64 ' '
2 0.417 0.389 0.639 6 0 ' '
3 0.583 0.611 0.361 6 0 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 1 0.969
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          )

####################################################################### 
# 
# 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_vb833
_database_code_depnum_ccdc_archive 'CCDC 1420223'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_vb833               
;
RESPONSE: We made several attempts to grow better quality single crystals but were unsuccessful. Hence, due to poor quality of the data, the Rint value is high. 
;
_vrf_PLAT020_vb833               
;
RESPONSE: We made several attempts to grow better quality single crystals but were unsuccessful. Hence, due to poor quality of the data, the Rint value is high. 
;
# end Validation Reply Form


_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 H77 N O17 P4 Sb2 Se2'
_chemical_formula_sum            'C50 H77 N O17 P4 Sb2 Se2'
_chemical_formula_weight         1489.42

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      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                   17.124(3)
_cell_length_b                   16.730(3)
_cell_length_c                   22.614(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.967(4)
_cell_angle_gamma                90
_cell_volume                     6162.6(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1617
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      16.89

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             3000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.226
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7760
_exptl_absorpt_correction_T_max  0.8248
_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            64916
_diffrn_reflns_av_unetI/netI     0.1552
_diffrn_reflns_av_R_equivalents  0.1884
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.250
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12629
_reflns_number_gt                7686
_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)+(0.0261P)²+130.7378P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12629
_refine_ls_number_parameters     686
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.0911
_refine_ls_wR_factor_ref         0.2173
_refine_ls_wR_factor_gt          0.1950
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.006
_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
Sb1 Sb 0.23290(5) 0.32778(5) 0.39279(4) 0.0174(2) Uani 1 1 d . . . . .
Sb2 Sb 0.26365(5) 0.13098(5) 0.45868(4) 0.0169(2) Uani 1 1 d . . . . .
Se2 Se 0.16498(8) 0.19410(7) 0.55535(6) 0.0218(3) Uani 1 1 d . . . . .
Se1 Se 0.30550(8) 0.39053(7) 0.53756(6) 0.0226(3) Uani 1 1 d . . . . .
P2 P 0.1138(2) 0.1782(2) 0.33389(15) 0.0207(7) Uani 1 1 d . . . . .
P1 P 0.3945(2) 0.21815(19) 0.40168(15) 0.0191(7) Uani 1 1 d . . . . .
P3 P 0.0741(2) 0.3548(2) 0.45066(17) 0.0234(8) Uani 1 1 d . . . . .
P4 P 0.4024(2) 0.20386(19) 0.58921(15) 0.0202(7) Uani 1 1 d . . . . .
C28 C 0.2797(7) -0.0321(7) 0.5161(6) 0.024(3) Uani 1 1 d . . . . .
H28 H 0.2852 -0.0024 0.5519 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2266(7) 0.4210(7) 0.3307(5) 0.018(3) Uani 1 1 d . . . . .
C8 C 0.1510(8) 0.1314(9) 0.2302(6) 0.032(3) Uani 1 1 d . . . . .
H8A H 0.1718 0.1842 0.2280 0.048 Uiso 1 1 calc R U . . .
H8B H 0.1938 0.0985 0.2564 0.048 Uiso 1 1 calc R U . . .
H8C H 0.1321 0.1087 0.1893 0.048 Uiso 1 1 calc R U . . .
C31 C 0.2621(7) -0.1208(7) 0.4093(6) 0.019(3) Uani 1 1 d . . . . .
H31 H 0.2565 -0.1500 0.3732 0.023 Uiso 1 1 calc R U . . .
C44 C 0.0688(8) 0.1396(8) 0.6286(7) 0.029(3) Uani 1 1 d . . . . .
H44 H 0.1097 0.1635 0.6608 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2112(8) 0.4983(7) 0.3467(6) 0.021(3) Uani 1 1 d . . . . .
H18 H 0.2026 0.5079 0.3848 0.025 Uiso 1 1 calc R U . . .
C26 C 0.1576(8) 0.6020(9) 0.1410(6) 0.033(3) Uani 1 1 d . . . . .
H26A H 0.1045 0.5974 0.1467 0.049 Uiso 1 1 calc R U . . .
H26B H 0.1572 0.6455 0.1132 0.049 Uiso 1 1 calc R U . . .
H26C H 0.1706 0.5532 0.1238 0.049 Uiso 1 1 calc R U . . .
C43 C 0.0707(7) 0.1434(7) 0.5684(6) 0.025(3) Uani 1 1 d . . . . .
C22 C 0.2418(7) 0.4092(8) 0.2741(6) 0.024(3) Uani 1 1 d . . . . .
H22 H 0.2525 0.3579 0.2628 0.028 Uiso 1 1 calc R U . . .
C37 C 0.4016(8) 0.4531(8) 0.5733(6) 0.027(3) Uani 1 1 d . . . . .
C20 C 0.2235(7) 0.5497(7) 0.2496(6) 0.020(3) Uani 1 1 d . . . . .
C47 C -0.0542(7) 0.0715(8) 0.5312(6) 0.026(3) Uani 1 1 d . . . . .
H47 H -0.0964 0.0497 0.4988 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2412(8) 0.4721(7) 0.2347(6) 0.023(3) Uani 1 1 d . . . . .
H21 H 0.2526 0.4628 0.1977 0.027 Uiso 1 1 calc R U . . .
C1 C 0.4429(8) 0.1875(7) 0.3452(6) 0.026(3) Uani 1 1 d . . . . .
C6 C 0.0444(10) 0.0533(8) 0.2618(7) 0.040(4) Uani 1 1 d . . . . .
H6A H -0.0002 0.0580 0.2789 0.060 Uiso 1 1 calc R U . . .
H6B H 0.0248 0.0300 0.2211 0.060 Uiso 1 1 calc R U . . .
H6C H 0.0864 0.0199 0.2882 0.060 Uiso 1 1 calc R U . . .
C7 C 0.0125(8) 0.1898(9) 0.2163(6) 0.033(3) Uani 1 1 d . . . . .
H7A H 0.0349 0.2418 0.2136 0.049 Uiso 1 1 calc R U . . .
H7B H -0.0082 0.1671 0.1755 0.049 Uiso 1 1 calc R U . . .
H7C H -0.0314 0.1945 0.2342 0.049 Uiso 1 1 calc R U . . .
C29 C 0.2765(7) -0.1170(8) 0.5173(7) 0.026(3) Uani 1 1 d . . . . .
H29 H 0.2807 -0.1431 0.5545 0.031 Uiso 1 1 calc R U . . .
C45 C 0.0031(8) 0.0983(8) 0.6402(7) 0.031(3) Uani 1 1 d . . . . .
H45 H 0.0000 0.0941 0.6804 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4924(8) 0.1458(8) 0.6324(6) 0.026(3) Uani 1 1 d . . . . .
C5 C 0.0797(8) 0.1358(7) 0.2573(6) 0.022(3) Uani 1 1 d . . . . .
C30 C 0.2673(7) -0.1608(8) 0.4640(6) 0.022(3) Uani 1 1 d . . . . .
C42 C 0.4197(9) 0.5156(8) 0.5416(7) 0.032(3) Uani 1 1 d . . . . .
H42 H 0.3853 0.5292 0.5024 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4679(9) 0.0850(8) 0.6727(7) 0.033(3) Uani 1 1 d . . . . .
H15A H 0.4457 0.1120 0.7014 0.050 Uiso 1 1 calc R U . . .
H15B H 0.4273 0.0498 0.6470 0.050 Uiso 1 1 calc R U . . .
H15C H 0.5153 0.0547 0.6954 0.050 Uiso 1 1 calc R U . . .
C48 C 0.0104(8) 0.1109(8) 0.5176(7) 0.030(3) Uani 1 1 d . . . . .
H48 H 0.0130 0.1151 0.4772 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2652(7) -0.0367(7) 0.4072(6) 0.021(3) Uani 1 1 d . U . . .
H32 H 0.2610 -0.0100 0.3703 0.025 Uiso 1 1 calc R U . . .
C23 C 0.2226(8) 0.6180(8) 0.2042(6) 0.023(3) Uani 1 1 d . . . . .
C4 C 0.3788(9) 0.1523(10) 0.2891(7) 0.045(4) Uani 1 1 d . . . . .
H4A H 0.3529 0.1075 0.3019 0.067 Uiso 1 1 calc R U . . .
H4B H 0.3382 0.1921 0.2707 0.067 Uiso 1 1 calc R U . . .
H4C H 0.4047 0.1351 0.2592 0.067 Uiso 1 1 calc R U . . .
C46 C -0.0566(8) 0.0641(8) 0.5905(6) 0.029(3) Uani 1 1 d . . . . .
H46 H -0.0993 0.0356 0.5980 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5282(9) 0.1056(9) 0.5861(7) 0.042(4) Uani 1 1 d . . . . .
H16A H 0.5432 0.1457 0.5611 0.063 Uiso 1 1 calc R U . . .
H16B H 0.5760 0.0754 0.6081 0.063 Uiso 1 1 calc R U . . .
H16C H 0.4880 0.0705 0.5597 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5545(8) 0.2055(9) 0.6721(7) 0.037(4) Uani 1 1 d . . . . .
H14A H 0.5691 0.2435 0.6455 0.055 Uiso 1 1 calc R U . . .
H14B H 0.5305 0.2330 0.6995 0.055 Uiso 1 1 calc R U . . .
H14C H 0.6027 0.1774 0.6962 0.055 Uiso 1 1 calc R U . . .
C25 C 0.2037(10) 0.7012(8) 0.2274(7) 0.039(4) Uani 1 1 d . . . . .
H25A H 0.1509 0.6998 0.2340 0.059 Uiso 1 1 calc R U . . .
H25B H 0.2451 0.7141 0.2657 0.059 Uiso 1 1 calc R U . . .
H25C H 0.2034 0.7411 0.1968 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5074(10) 0.1231(9) 0.3773(8) 0.043(4) Uani 1 1 d . . . . .
H3A H 0.4801 0.0782 0.3886 0.064 Uiso 1 1 calc R U . . .
H3B H 0.5361 0.1060 0.3492 0.064 Uiso 1 1 calc R U . . .
H3C H 0.5457 0.1454 0.4140 0.064 Uiso 1 1 calc R U . . .
C27 C 0.2746(7) 0.0046(7) 0.4618(6) 0.019(3) Uani 1 1 d . . . . .
C2 C 0.4846(10) 0.2571(8) 0.3276(7) 0.041(4) Uani 1 1 d . . . . .
H2A H 0.5247 0.2780 0.3640 0.061 Uiso 1 1 calc R U . . .
H2B H 0.5112 0.2406 0.2980 0.061 Uiso 1 1 calc R U . . .
H2C H 0.4448 0.2977 0.3095 0.061 Uiso 1 1 calc R U . . .
C38 C 0.4523(10) 0.4306(9) 0.6319(8) 0.045(4) Uani 1 1 d . . . . .
H38 H 0.4395 0.3871 0.6528 0.054 Uiso 1 1 calc R U . . .
O13 O 0.3063(5) 0.3964(4) 0.4624(4) 0.0168(18) Uani 1 1 d . . . . .
O7 O 0.1780(5) 0.1232(5) 0.5032(4) 0.0197(19) Uani 1 1 d . . . . .
O4 O 0.3475(5) 0.1431(5) 0.5425(4) 0.0218(19) Uani 1 1 d . . . . .
O15 O 0.1797(5) 0.1202(5) 0.3746(4) 0.0207(19) Uani 1 1 d . . . . .
O1 O 0.3488(5) 0.1440(5) 0.4158(4) 0.0187(19) Uani 1 1 d . . . . .
O10 O 0.1360(5) 0.3720(5) 0.4146(4) 0.026(2) Uani 1 1 d . . . . .
O3 O 0.4591(5) 0.2500(5) 0.4580(4) 0.022(2) Uani 1 1 d . . . . .
O8 O 0.2322(5) 0.1640(5) 0.6260(4) 0.025(2) Uani 1 1 d . . . . .
O9 O 0.0571(5) 0.2648(5) 0.4534(4) 0.024(2) Uani 1 1 d . . . . .
H9 H 0.0400 0.2468 0.4180 0.036 Uiso 1 1 calc R U . . .
O14 O 0.1576(5) 0.2582(5) 0.3282(4) 0.023(2) Uani 1 1 d . . . . .
O16 O 0.0429(5) 0.1888(5) 0.3580(4) 0.029(2) Uani 1 1 d . . . . .
O17 O 0.2461(5) 0.2467(4) 0.4557(4) 0.0169(18) Uani 1 1 d . . . . .
O6 O 0.3598(5) 0.2365(5) 0.6331(4) 0.024(2) Uani 1 1 d . . . . .
O11 O 0.1052(5) 0.3870(5) 0.5155(4) 0.029(2) Uani 1 1 d . . . . .
O12 O 0.2368(5) 0.4656(5) 0.5396(4) 0.032(2) Uani 1 1 d . . . . .
O2 O 0.3301(5) 0.2825(5) 0.3701(4) 0.0205(19) Uani 1 1 d . . . . .
O5 O 0.4288(5) 0.2726(5) 0.5549(4) 0.024(2) Uani 1 1 d . . . . .
H5 H 0.4520 0.2545 0.5311 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2086(8) 0.5616(7) 0.3060(6) 0.023(3) Uani 1 1 d . . . . .
H19 H 0.1967 0.6128 0.3168 0.027 Uiso 1 1 calc R U . . .
C33 C 0.2593(8) -0.2532(7) 0.4628(6) 0.025(3) Uani 1 1 d . . . . .
C36 C 0.3209(8) -0.2903(8) 0.4359(7) 0.030(3) Uani 1 1 d . . . . .
H36A H 0.3137 -0.2687 0.3953 0.045 Uiso 1 1 calc R U . . .
H36B H 0.3754 -0.2788 0.4624 0.045 Uiso 1 1 calc R U . . .
H36C H 0.3129 -0.3471 0.4330 0.045 Uiso 1 1 calc R U . . .
C24 C 0.3068(8) 0.6254(8) 0.1949(6) 0.031(3) Uani 1 1 d . . . . .
H24A H 0.3060 0.6682 0.1665 0.046 Uiso 1 1 calc R U . . .
H24B H 0.3473 0.6364 0.2341 0.046 Uiso 1 1 calc R U . . .
H24C H 0.3201 0.5762 0.1783 0.046 Uiso 1 1 calc R U . . .
C9 C -0.0205(8) 0.4038(9) 0.4037(7) 0.034(4) Uani 1 1 d . . . . .
C34 C 0.2712(9) -0.2878(8) 0.5270(6) 0.034(3) Uani 1 1 d . . . . .
H34A H 0.2320 -0.2644 0.5445 0.052 Uiso 1 1 calc R U . . .
H34B H 0.2632 -0.3446 0.5239 0.052 Uiso 1 1 calc R U . . .
H34C H 0.3258 -0.2763 0.5533 0.052 Uiso 1 1 calc R U . . .
C35 C 0.1719(9) -0.2742(9) 0.4225(7) 0.037(4) Uani 1 1 d . . . . .
H35A H 0.1330 -0.2504 0.4399 0.056 Uiso 1 1 calc R U . . .
H35B H 0.1630 -0.2542 0.3811 0.056 Uiso 1 1 calc R U . . .
H35C H 0.1651 -0.3312 0.4211 0.056 Uiso 1 1 calc R U . . .
C12 C -0.0883(8) 0.3801(9) 0.4323(8) 0.044(4) Uani 1 1 d . . . . .
H12A H -0.0966 0.3233 0.4291 0.066 Uiso 1 1 calc R U . . .
H12B H -0.0720 0.3955 0.4753 0.066 Uiso 1 1 calc R U . . .
H12C H -0.1385 0.4068 0.4104 0.066 Uiso 1 1 calc R U . . .
C11 C -0.0060(9) 0.4929(9) 0.4081(7) 0.041(4) Uani 1 1 d . . . . .
H11A H 0.0079 0.5093 0.4508 0.062 Uiso 1 1 calc R U . . .
H11B H 0.0383 0.5059 0.3921 0.062 Uiso 1 1 calc R U . . .
H11C H -0.0549 0.5201 0.3842 0.062 Uiso 1 1 calc R U . . .
C10 C -0.0431(9) 0.3735(9) 0.3364(6) 0.039(4) Uani 1 1 d . . . . .
H10A H -0.0518 0.3168 0.3356 0.058 Uiso 1 1 calc R U . . .
H10B H -0.0924 0.3995 0.3117 0.058 Uiso 1 1 calc R U . . .
H10C H 0.0008 0.3854 0.3197 0.058 Uiso 1 1 calc R U . . .
C49 C 0.7058(10) 0.0717(9) 0.7836(7) 0.038(4) Uani 1 1 d . . . . .
C40 C 0.5416(9) 0.5376(9) 0.6264(9) 0.047(5) Uani 1 1 d . . . . .
H40 H 0.5899 0.5660 0.6443 0.056 Uiso 1 1 calc R U . . .
C41 C 0.4915(10) 0.5591(9) 0.5695(8) 0.045(4) Uani 1 1 d . . . . .
H41 H 0.5049 0.6027 0.5489 0.054 Uiso 1 1 calc R U . . .
C39 C 0.5222(10) 0.4752(10) 0.6578(9) 0.058(5) Uani 1 1 d . . . . .
H39 H 0.5566 0.4625 0.6972 0.070 Uiso 1 1 calc R U . . .
C50 C 0.6722(11) 0.0953(11) 0.8328(7) 0.052(5) Uani 1 1 d . . . . .
H50A H 0.7090 0.0791 0.8723 0.079 Uiso 1 1 calc R U . . .
H50B H 0.6198 0.0702 0.8263 0.079 Uiso 1 1 calc R U . . .
H50C H 0.6656 0.1524 0.8323 0.079 Uiso 1 1 calc R U . . .
N2 N 0.7304(10) 0.0569(10) 0.7443(7) 0.070(5) Uani 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
Sb1 O17 1.929(8) . ?
Sb1 O14 1.997(8) . ?
Sb1 O10 2.014(8) . ?
Sb1 O2 2.034(8) . ?
Sb1 O13 2.038(8) . ?
Sb1 C17 2.079(12) . ?
Sb2 O17 1.957(7) . ?
Sb2 O1 1.998(8) . ?
Sb2 O4 2.005(8) . ?
Sb2 O15 2.007(8) . ?
Sb2 O7 2.023(8) . ?
Sb2 C27 2.122(11) . ?
Se2 O8 1.730(8) . ?
Se2 O7 1.735(8) . ?
Se2 C43 1.926(12) . ?
Se1 O13 1.707(8) . ?
Se1 O12 1.732(8) . ?
Se1 C37 1.908(13) . ?
P2 O16 1.488(9) . ?
P2 O15 1.556(8) . ?
P2 O14 1.558(8) . ?
P2 C5 1.795(12) . ?
P1 O3 1.503(9) . ?
P1 O2 1.550(9) . ?
P1 O1 1.551(8) . ?
P1 C1 1.797(13) . ?
P3 O11 1.496(10) . ?
P3 O9 1.540(9) . ?
P3 O10 1.550(9) . ?
P3 C9 1.833(14) . ?
P4 O6 1.503(9) . ?
P4 O5 1.532(8) . ?
P4 O4 1.555(9) . ?
P4 C13 1.830(13) . ?
C28 C27 1.350(17) . ?
C28 C29 1.422(17) . ?
C28 H28 0.9300 . ?
C17 C18 1.390(17) . ?
C17 C22 1.395(17) . ?
C8 C5 1.528(18) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C31 C30 1.385(17) . ?
C31 C32 1.409(16) . ?
C31 H31 0.9300 . ?
C44 C43 1.372(18) . ?
C44 C45 1.412(17) . ?
C44 H44 0.9300 . ?
C18 C19 1.396(16) . ?
C18 H18 0.9300 . ?
C26 C23 1.540(18) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C43 C48 1.397(18) . ?
C22 C21 1.378(17) . ?
C22 H22 0.9300 . ?
C37 C42 1.355(19) . ?
C37 C38 1.39(2) . ?
C20 C19 1.389(16) . ?
C20 C21 1.398(17) . ?
C20 C23 1.534(17) . ?
C47 C46 1.362(18) . ?
C47 C48 1.400(17) . ?
C47 H47 0.9300 . ?
C21 H21 0.9300 . ?
C1 C2 1.483(18) . ?
C1 C4 1.518(19) . ?
C1 C3 1.553(19) . ?
C6 C5 1.521(17) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C5 1.531(18) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C29 C30 1.380(18) . ?
C29 H29 0.9300 . ?
C45 C46 1.388(19) . ?
C45 H45 0.9300 . ?
C13 C15 1.508(18) . ?
C13 C16 1.524(19) . ?
C13 C14 1.530(18) . ?
C30 C33 1.552(17) . ?
C42 C41 1.400(19) . ?
C42 H42 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C48 H48 0.9300 . ?
C32 C27 1.380(17) . ?
C32 H32 0.9300 . ?
C23 C24 1.525(17) . ?
C23 C25 1.556(18) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C46 H46 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C38 C39 1.38(2) . ?
C38 H38 0.9300 . ?
O9 H9 0.8200 . ?
O5 H5 0.8200 . ?
C19 H19 0.9300 . ?
C33 C36 1.505(18) . ?
C33 C34 1.517(18) . ?
C33 C35 1.534(19) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C9 C11 1.51(2) . ?
C9 C10 1.537(19) . ?
C9 C12 1.546(19) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C49 N2 1.121(19) . ?
C49 C50 1.46(2) . ?
C40 C41 1.36(2) . ?
C40 C39 1.36(2) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C39 H39 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

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
O17 Sb1 O14 91.8(3) . . ?
O17 Sb1 O10 89.8(3) . . ?
O14 Sb1 O10 89.9(4) . . ?
O17 Sb1 O2 90.3(3) . . ?
O14 Sb1 O2 89.6(3) . . ?
O10 Sb1 O2 179.5(4) . . ?
O17 Sb1 O13 85.5(3) . . ?
O14 Sb1 O13 176.5(3) . . ?
O10 Sb1 O13 87.8(3) . . ?
O2 Sb1 O13 92.7(3) . . ?
O17 Sb1 C17 174.9(4) . . ?
O14 Sb1 C17 93.2(4) . . ?
O10 Sb1 C17 90.9(4) . . ?
O2 Sb1 C17 89.1(4) . . ?
O13 Sb1 C17 89.5(4) . . ?
O17 Sb2 O1 90.1(3) . . ?
O17 Sb2 O4 89.4(3) . . ?
O1 Sb2 O4 91.8(3) . . ?
O17 Sb2 O15 89.9(3) . . ?
O1 Sb2 O15 88.1(3) . . ?
O4 Sb2 O15 179.3(3) . . ?
O17 Sb2 O7 87.3(3) . . ?
O1 Sb2 O7 177.3(3) . . ?
O4 Sb2 O7 87.3(3) . . ?
O15 Sb2 O7 92.7(3) . . ?
O17 Sb2 C27 176.3(4) . . ?
O1 Sb2 C27 93.1(4) . . ?
O4 Sb2 C27 92.2(4) . . ?
O15 Sb2 C27 88.4(4) . . ?
O7 Sb2 C27 89.4(4) . . ?
O8 Se2 O7 103.9(4) . . ?
O8 Se2 C43 94.7(5) . . ?
O7 Se2 C43 95.3(5) . . ?
O13 Se1 O12 101.5(4) . . ?
O13 Se1 C37 96.9(5) . . ?
O12 Se1 C37 95.4(5) . . ?
O16 P2 O15 112.5(5) . . ?
O16 P2 O14 113.3(5) . . ?
O15 P2 O14 107.7(5) . . ?
O16 P2 C5 110.0(6) . . ?
O15 P2 C5 106.6(5) . . ?
O14 P2 C5 106.4(5) . . ?
O3 P1 O2 112.2(5) . . ?
O3 P1 O1 113.3(5) . . ?
O2 P1 O1 108.6(5) . . ?
O3 P1 C1 108.8(6) . . ?
O2 P1 C1 106.8(5) . . ?
O1 P1 C1 106.9(5) . . ?
O11 P3 O9 109.0(5) . . ?
O11 P3 O10 110.7(5) . . ?
O9 P3 O10 111.8(5) . . ?
O11 P3 C9 113.0(6) . . ?
O9 P3 C9 108.5(6) . . ?
O10 P3 C9 103.7(6) . . ?
O6 P4 O5 109.9(5) . . ?
O6 P4 O4 111.7(5) . . ?
O5 P4 O4 111.0(5) . . ?
O6 P4 C13 109.9(6) . . ?
O5 P4 C13 109.7(6) . . ?
O4 P4 C13 104.4(5) . . ?
C27 C28 C29 118.7(12) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C18 C17 C22 118.4(11) . . ?
C18 C17 Sb1 119.7(9) . . ?
C22 C17 Sb1 121.8(9) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C30 C31 C32 121.3(12) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C43 C44 C45 118.1(13) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 H44 121.0 . . ?
C17 C18 C19 120.2(12) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C44 C43 C48 124.1(12) . . ?
C44 C43 Se2 116.7(10) . . ?
C48 C43 Se2 119.1(10) . . ?
C21 C22 C17 121.3(12) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C42 C37 C38 122.3(13) . . ?
C42 C37 Se1 120.5(10) . . ?
C38 C37 Se1 117.2(10) . . ?
C19 C20 C21 118.0(12) . . ?
C19 C20 C23 122.7(11) . . ?
C21 C20 C23 119.2(11) . . ?
C46 C47 C48 121.7(13) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C22 C21 C20 120.8(12) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C2 C1 C4 111.3(12) . . ?
C2 C1 C3 109.8(12) . . ?
C4 C1 C3 110.4(12) . . ?
C2 C1 P1 109.4(10) . . ?
C4 C1 P1 109.4(9) . . ?
C3 C1 P1 106.4(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C30 C29 C28 120.5(12) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C46 C45 C44 118.8(13) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C15 C13 C16 111.3(12) . . ?
C15 C13 C14 111.0(11) . . ?
C16 C13 C14 109.7(12) . . ?
C15 C13 P4 109.6(9) . . ?
C16 C13 P4 108.5(9) . . ?
C14 C13 P4 106.5(9) . . ?
C6 C5 C8 111.5(11) . . ?
C6 C5 C7 109.7(11) . . ?
C8 C5 C7 109.3(11) . . ?
C6 C5 P2 108.2(9) . . ?
C8 C5 P2 110.1(9) . . ?
C7 C5 P2 108.1(9) . . ?
C29 C30 C31 118.9(12) . . ?
C29 C30 C33 122.0(11) . . ?
C31 C30 C33 119.1(11) . . ?
C37 C42 C41 118.4(14) . . ?
C37 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C43 C48 C47 115.8(13) . . ?
C43 C48 H48 122.1 . . ?
C47 C48 H48 122.1 . . ?
C27 C32 C31 117.7(11) . . ?
C27 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
C24 C23 C20 109.7(10) . . ?
C24 C23 C26 109.3(10) . . ?
C20 C23 C26 110.3(10) . . ?
C24 C23 C25 106.1(11) . . ?
C20 C23 C25 113.6(10) . . ?
C26 C23 C25 107.6(11) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C47 C46 C45 121.4(13) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C28 C27 C32 122.8(11) . . ?
C28 C27 Sb2 117.6(9) . . ?
C32 C27 Sb2 119.0(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C39 C38 C37 117.5(15) . . ?
C39 C38 H38 121.3 . . ?
C37 C38 H38 121.3 . . ?
Se1 O13 Sb1 123.0(4) . . ?
Se2 O7 Sb2 124.0(4) . . ?
P4 O4 Sb2 144.5(5) . . ?
P2 O15 Sb2 133.0(5) . . ?
P1 O1 Sb2 132.6(5) . . ?
P3 O10 Sb1 144.1(5) . . ?
P3 O9 H9 109.5 . . ?
P2 O14 Sb1 131.2(5) . . ?
Sb1 O17 Sb2 134.7(4) . . ?
P1 O2 Sb1 131.6(5) . . ?
P4 O5 H5 109.5 . . ?
C20 C19 C18 121.3(12) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C36 C33 C34 109.0(11) . . ?
C36 C33 C35 110.0(11) . . ?
C34 C33 C35 107.5(11) . . ?
C36 C33 C30 110.4(10) . . ?
C34 C33 C30 112.3(11) . . ?
C35 C33 C30 107.6(11) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C9 C10 112.1(13) . . ?
C11 C9 C12 110.8(12) . . ?
C10 C9 C12 109.8(13) . . ?
C11 C9 P3 107.7(10) . . ?
C10 C9 P3 109.6(9) . . ?
C12 C9 P3 106.6(10) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C49 C50 176.6(19) . . ?
C41 C40 C39 120.9(14) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 119.9(15) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C40 C39 C38 121.0(16) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         2.924
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.233

