# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_masa1108
_database_code_depnum_ccdc_archive 'CCDC 1590627'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-02-15 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         ?
_chemical_formula_sum            'C61 H62 Cl2 Ge O12 S4'
_chemical_formula_weight         1258.83

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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                   9.7680(7)
_cell_length_b                   11.2196(8)
_cell_length_c                   25.3543(18)
_cell_angle_alpha                88.2610(10)
_cell_angle_beta                 82.9470(10)
_cell_angle_gamma                86.2480(10)
_cell_volume                     2751.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.30

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   0.979
_exptl_transmission_factor_max   0.991
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.872
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'XPREP; Bruker AXS 2008'
_exptl_absorpt_special_details   'SADABS-2008/1 - Bruker AXS 2008'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31792
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.619
_diffrn_reflns_theta_max         28.631
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12721
_reflns_number_gt                10954
_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 APEX2 (Bruker 2008)'
_computing_cell_refinement       'Bruker SAINT (Bruker 2008)'
_computing_data_reduction        'Bruker SAINT and XPREP (Bruker 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHEL (Bruker, 2002)'
_computing_publication_material  'XCIF (Bruker, 2001)'
_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)+(0.0404P)²+2.8546P] 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         12721
_refine_ls_number_parameters     743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
Ge1 Ge 0.20857(2) 0.34641(2) 0.27013(2) 0.01122(5) Uani 1 1 d . . . . .
C1 C 0.07350(19) 0.37857(16) 0.33456(7) 0.0122(3) Uani 1 1 d . . . . .
C2 C -0.02738(19) 0.46657(16) 0.35364(7) 0.0131(4) Uani 1 1 d . . . . .
C3 C -0.09302(19) 0.46789(16) 0.40768(7) 0.0135(4) Uani 1 1 d . . . . .
C4 C -0.05733(19) 0.37583(16) 0.44325(7) 0.0122(3) Uani 1 1 d . . . . .
C5 C 0.01036(19) 0.21020(16) 0.51215(7) 0.0132(3) Uani 1 1 d . . . . .
C6 C 0.05296(19) 0.12624(17) 0.55010(7) 0.0131(3) Uani 1 1 d . . . . .
C7 C 0.16168(19) 0.03600(16) 0.53525(7) 0.0132(4) Uani 1 1 d . . . . .
C8 C 0.22725(19) 0.03012(16) 0.48261(7) 0.0128(3) Uani 1 1 d . . . . .
C9 C 0.36578(19) 0.03299(16) 0.38772(7) 0.0125(3) Uani 1 1 d . . . . .
C10 C 0.45073(19) 0.03931(16) 0.33937(7) 0.0127(3) Uani 1 1 d . . . . .
C11 C 0.42060(19) 0.13204(16) 0.30054(7) 0.0123(3) Uani 1 1 d . . . . .
C12 C 0.30496(19) 0.21303(16) 0.30796(7) 0.0123(3) Uani 1 1 d . . . . .
C13 C 0.10694(19) 0.28848(16) 0.37103(7) 0.0126(3) Uani 1 1 d . . . . .
C14 C 0.04027(19) 0.28712(16) 0.42283(7) 0.0129(3) Uani 1 1 d . . . . .
C15 C 0.07474(19) 0.19864(16) 0.46042(7) 0.0128(3) Uani 1 1 d . . . . .
C16 C 0.17841(19) 0.11266(16) 0.44633(7) 0.0128(3) Uani 1 1 d . . . . .
C17 C 0.25193(19) 0.11567(16) 0.39478(7) 0.0126(3) Uani 1 1 d . . . . .
C18 C 0.22103(19) 0.20200(16) 0.35700(7) 0.0127(3) Uani 1 1 d . . . . .
S1 S -0.10479(5) 0.34242(4) 0.51284(2) 0.01368(9) Uani 1 1 d . . . . .
S2 S 0.37394(5) -0.05282(4) 0.44857(2) 0.01362(9) Uani 1 1 d . . . . .
O1 O -0.06553(14) 0.56212(11) 0.32245(5) 0.0155(3) Uani 1 1 d . . . . .
C19 C -0.1139(2) 0.53169(18) 0.27324(7) 0.0176(4) Uani 1 1 d . . . . .
H1 H -0.0428 0.4822 0.2527 0.021 Uiso 1 1 calc R U . . .
H2 H -0.1312 0.6041 0.2526 0.021 Uiso 1 1 calc R U . . .
C20 C -0.2450(2) 0.4654(2) 0.28332(9) 0.0261(5) Uani 1 1 d . . . . .
H3 H -0.2278 0.3932 0.3034 0.039 Uiso 1 1 calc R U . . .
H4 H -0.2741 0.4459 0.2500 0.039 Uiso 1 1 calc R U . . .
H5 H -0.3162 0.5150 0.3029 0.039 Uiso 1 1 calc R U . . .
O2 O -0.18665(14) 0.56232(12) 0.41902(5) 0.0164(3) Uani 1 1 d . . . . .
C21 C -0.2562(2) 0.56857(17) 0.47254(7) 0.0163(4) Uani 1 1 d . . . . .
H6 H -0.1889 0.5689 0.4977 0.020 Uiso 1 1 calc R U . . .
H7 H -0.3108 0.4997 0.4806 0.020 Uiso 1 1 calc R U . . .
C22 C -0.3487(2) 0.68174(17) 0.47695(8) 0.0173(4) Uani 1 1 d . . . . .
H8 H -0.2954 0.7489 0.4658 0.026 Uiso 1 1 calc R U . . .
H9 H -0.3889 0.6913 0.5132 0.026 Uiso 1 1 calc R U . . .
H10 H -0.4209 0.6771 0.4547 0.026 Uiso 1 1 calc R U . . .
O3 O 0.00254(14) 0.12071(12) 0.60252(5) 0.0171(3) Uani 1 1 d . . . . .
C23 C -0.1024(2) 0.21055(18) 0.62132(8) 0.0187(4) Uani 1 1 d . . . . .
H11 H -0.1803 0.2099 0.6011 0.022 Uiso 1 1 calc R U . . .
H12 H -0.0658 0.2891 0.6174 0.022 Uiso 1 1 calc R U . . .
C24 C -0.1471(3) 0.1822(2) 0.67898(8) 0.0299(5) Uani 1 1 d . . . . .
H13 H -0.1694 0.1001 0.6830 0.045 Uiso 1 1 calc R U . . .
H14 H -0.2269 0.2329 0.6913 0.045 Uiso 1 1 calc R U . . .
H15 H -0.0734 0.1956 0.6995 0.045 Uiso 1 1 calc R U . . .
O4 O 0.19356(15) -0.03638(12) 0.57687(5) 0.0172(3) Uani 1 1 d . . . . .
C25 C 0.2942(2) -0.13432(17) 0.56526(8) 0.0160(4) Uani 1 1 d . . . . .
H16 H 0.3846 -0.1045 0.5545 0.019 Uiso 1 1 calc R U . . .
H17 H 0.2693 -0.1806 0.5366 0.019 Uiso 1 1 calc R U . . .
C26 C 0.2968(2) -0.21137(18) 0.61512(8) 0.0185(4) Uani 1 1 d . . . . .
H18 H 0.3257 -0.1658 0.6428 0.028 Uiso 1 1 calc R U . . .
H19 H 0.3604 -0.2795 0.6080 0.028 Uiso 1 1 calc R U . . .
H20 H 0.2060 -0.2377 0.6263 0.028 Uiso 1 1 calc R U . . .
O5 O 0.56744(14) -0.03075(12) 0.32507(5) 0.0156(3) Uani 1 1 d . . . . .
C27 C 0.5835(2) -0.14215(17) 0.35390(8) 0.0206(4) Uani 1 1 d . . . . .
H21 H 0.5038 -0.1885 0.3522 0.025 Uiso 1 1 calc R U . . .
H22 H 0.5903 -0.1271 0.3909 0.025 Uiso 1 1 calc R U . . .
C28 C 0.7117(2) -0.21018(18) 0.32985(8) 0.0190(4) Uani 1 1 d . . . . .
H23 H 0.7052 -0.2232 0.2930 0.029 Uiso 1 1 calc R U . . .
H24 H 0.7216 -0.2857 0.3482 0.029 Uiso 1 1 calc R U . . .
H25 H 0.7906 -0.1652 0.3329 0.029 Uiso 1 1 calc R U . . .
O6 O 0.52084(14) 0.13059(12) 0.25800(5) 0.0152(3) Uani 1 1 d . . . . .
C29 C 0.5146(2) 0.22355(18) 0.21826(8) 0.0175(4) Uani 1 1 d . . . . .
H26 H 0.5161 0.3011 0.2340 0.021 Uiso 1 1 calc R U . . .
H27 H 0.4303 0.2214 0.2018 0.021 Uiso 1 1 calc R U . . .
C30 C 0.6394(2) 0.2017(2) 0.17752(9) 0.0251(5) Uani 1 1 d . . . . .
H28 H 0.7219 0.2107 0.1937 0.038 Uiso 1 1 calc R U . . .
H29 H 0.6350 0.2584 0.1486 0.038 Uiso 1 1 calc R U . . .
H30 H 0.6406 0.1222 0.1644 0.038 Uiso 1 1 calc R U . . .
C31 C 0.1463(2) 0.30586(16) 0.20086(7) 0.0141(4) Uani 1 1 d . . . . .
C32 C 0.0685(2) 0.22399(17) 0.17838(7) 0.0149(4) Uani 1 1 d . . . . .
C33 C 0.0519(2) 0.22443(18) 0.12233(8) 0.0169(4) Uani 1 1 d . . . . .
C34 C 0.1145(2) 0.31024(17) 0.08837(7) 0.0164(4) Uani 1 1 d . . . . .
C35 C 0.2313(2) 0.46686(18) 0.02186(8) 0.0179(4) Uani 1 1 d . . . . .
C36 C 0.2914(2) 0.55293(18) -0.01357(8) 0.0187(4) Uani 1 1 d . . . . .
C37 C 0.3746(2) 0.64156(18) 0.00464(8) 0.0187(4) Uani 1 1 d . . . . .
C38 C 0.3983(2) 0.64255(17) 0.05824(8) 0.0180(4) Uani 1 1 d . . . . .
C39 C 0.4287(2) 0.65306(17) 0.15902(8) 0.0165(4) Uani 1 1 d . . . . .
C40 C 0.4429(2) 0.66470(17) 0.21282(8) 0.0175(4) Uani 1 1 d . . . . .
C41 C 0.3874(2) 0.57649(17) 0.25094(7) 0.0149(4) Uani 1 1 d . . . . .
C42 C 0.3104(2) 0.48327(16) 0.23729(7) 0.0143(4) Uani 1 1 d . . . . .
C43 C 0.2097(2) 0.38953(17) 0.16487(8) 0.0158(4) Uani 1 1 d . . . . .
C44 C 0.1934(2) 0.38992(17) 0.11103(8) 0.0169(4) Uani 1 1 d . . . . .
C45 C 0.2571(2) 0.47229(18) 0.07443(8) 0.0183(4) Uani 1 1 d . . . . .
C46 C 0.3376(2) 0.55551(18) 0.09151(8) 0.0182(4) Uani 1 1 d . . . . .
C47 C 0.3528(2) 0.55902(17) 0.14599(8) 0.0169(4) Uani 1 1 d . . . . .
C48 C 0.2928(2) 0.47857(17) 0.18303(7) 0.0151(4) Uani 1 1 d . . . . .
S3 S 0.12124(5) 0.34513(5) 0.01837(2) 0.01933(11) Uani 1 1 d . . . . .
S4 S 0.48355(6) 0.73574(4) 0.09909(2) 0.01967(11) Uani 1 1 d . . . . .
O7 O -0.00100(15) 0.13518(13) 0.20533(5) 0.0188(3) Uani 1 1 d . . . . .
C49 C -0.0077(2) 0.13058(18) 0.26219(8) 0.0184(4) Uani 1 1 d . . . . .
H31 H -0.0410 0.2075 0.2768 0.022 Uiso 1 1 calc R U . . .
H32 H 0.0831 0.1099 0.2728 0.022 Uiso 1 1 calc R U . . .
C50 C -0.1056(2) 0.03677(19) 0.28187(8) 0.0215(4) Uani 1 1 d . . . . .
H33 H -0.1969 0.0618 0.2740 0.032 Uiso 1 1 calc R U . . .
H34 H -0.1065 0.0256 0.3196 0.032 Uiso 1 1 calc R U . . .
H35 H -0.0761 -0.0371 0.2646 0.032 Uiso 1 1 calc R U . . .
O8 O -0.02410(16) 0.13532(13) 0.10803(6) 0.0228(3) Uani 1 1 d . . . . .
C51 C -0.0839(2) 0.1501(2) 0.05909(9) 0.0251(5) Uani 1 1 d . . . . .
H36 H -0.0117 0.1566 0.0294 0.030 Uiso 1 1 calc R U . . .
H37 H -0.1442 0.2224 0.0598 0.030 Uiso 1 1 calc R U . . .
C52 C -0.1649(2) 0.0430(2) 0.05289(9) 0.0278(5) Uani 1 1 d . . . . .
H38 H -0.1040 -0.0279 0.0515 0.042 Uiso 1 1 calc R U . . .
H39 H -0.2071 0.0517 0.0206 0.042 Uiso 1 1 calc R U . . .
H40 H -0.2354 0.0368 0.0826 0.042 Uiso 1 1 calc R U . . .
O9 O 0.27847(16) 0.56394(14) -0.06641(5) 0.0239(3) Uani 1 1 d . . . . .
C53 C 0.1964(2) 0.47915(19) -0.08746(8) 0.0228(4) Uani 1 1 d . . . . .
H41 H 0.1016 0.4878 -0.0708 0.027 Uiso 1 1 calc R U . . .
H42 H 0.2327 0.3983 -0.0807 0.027 Uiso 1 1 calc R U . . .
C54 C 0.2027(3) 0.5039(2) -0.14626(8) 0.0301(5) Uani 1 1 d . . . . .
H43 H 0.1656 0.5838 -0.1524 0.045 Uiso 1 1 calc R U . . .
H44 H 0.1496 0.4481 -0.1617 0.045 Uiso 1 1 calc R U . . .
H45 H 0.2971 0.4957 -0.1622 0.045 Uiso 1 1 calc R U . . .
O10 O 0.42259(16) 0.72020(14) -0.03462(6) 0.0243(3) Uani 1 1 d . . . . .
C55 C 0.5176(2) 0.8035(2) -0.02146(9) 0.0236(4) Uani 1 1 d . . . . .
H46 H 0.5951 0.7613 -0.0071 0.028 Uiso 1 1 calc R U . . .
H47 H 0.4720 0.8580 0.0051 0.028 Uiso 1 1 calc R U . . .
C56 C 0.5678(2) 0.8723(2) -0.07158(9) 0.0277(5) Uani 1 1 d . . . . .
H48 H 0.6068 0.8173 -0.0985 0.041 Uiso 1 1 calc R U . . .
H49 H 0.6370 0.9243 -0.0642 0.041 Uiso 1 1 calc R U . . .
H50 H 0.4916 0.9189 -0.0839 0.041 Uiso 1 1 calc R U . . .
O11 O 0.50926(16) 0.75190(13) 0.23368(6) 0.0229(3) Uani 1 1 d . . . . .
C57 C 0.5138(2) 0.86667(19) 0.20586(8) 0.0231(4) Uani 1 1 d . . . . .
H51 H 0.5588 0.8553 0.1699 0.028 Uiso 1 1 calc R U . . .
H52 H 0.5688 0.9182 0.2236 0.028 Uiso 1 1 calc R U . . .
C58 C 0.3719(3) 0.9276(2) 0.20347(9) 0.0278(5) Uani 1 1 d . . . . .
H53 H 0.3169 0.8772 0.1859 0.042 Uiso 1 1 calc R U . . .
H54 H 0.3805 1.0022 0.1841 0.042 Uiso 1 1 calc R U . . .
H55 H 0.3282 0.9421 0.2389 0.042 Uiso 1 1 calc R U . . .
O12 O 0.41786(14) 0.59686(12) 0.30092(5) 0.0166(3) Uani 1 1 d . . . . .
C59 C 0.3740(2) 0.51301(19) 0.34211(8) 0.0212(4) Uani 1 1 d . . . . .
H56 H 0.4092 0.4329 0.3323 0.025 Uiso 1 1 calc R U . . .
H57 H 0.2739 0.5145 0.3479 0.025 Uiso 1 1 calc R U . . .
C60 C 0.4299(2) 0.5484(2) 0.39180(8) 0.0232(4) Uani 1 1 d . . . . .
H58 H 0.5289 0.5470 0.3855 0.035 Uiso 1 1 calc R U . . .
H59 H 0.4027 0.4933 0.4203 0.035 Uiso 1 1 calc R U . . .
H60 H 0.3936 0.6276 0.4013 0.035 Uiso 1 1 calc R U . . .
C61 C 1.0219(3) 0.8552(3) 0.15296(13) 0.0516(8) Uani 1 1 d . . . . .
H61 H 1.0226 0.9414 0.1490 0.062 Uiso 0.809(2) 1 calc R U P A 1
H62 H 1.0777 0.8301 0.1809 0.062 Uiso 0.809(2) 1 calc R U P A 1
H63 H 1.0680 0.9261 0.1598 0.062 Uiso 0.191(2) 1 calc R U P A 2
H64 H 0.9236 0.8750 0.1535 0.062 Uiso 0.191(2) 1 calc R U P A 2
Cl1 Cl 0.85110(9) 0.81478(8) 0.17127(4) 0.0449(3) Uani 0.809(2) 1 d . . P A 1
Cl2 Cl 1.09358(13) 0.78937(12) 0.09323(5) 0.0956(4) Uani 1 1 d . . . . .
Cl3 Cl 1.0509(6) 0.7541(5) 0.1916(2) 0.0694(16) Uani 0.191(2) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C42 1.9899(19) . ?
Ge1 C1 1.9959(18) . ?
Ge1 C12 1.9992(18) . ?
Ge1 C31 2.0022(19) . ?
C1 C13 1.399(2) . ?
C1 C2 1.402(3) . ?
C2 O1 1.372(2) . ?
C2 C3 1.440(3) . ?
C3 O2 1.367(2) . ?
C3 C4 1.405(2) . ?
C4 C14 1.398(3) . ?
C4 S1 1.8027(18) . ?
C5 C15 1.389(3) . ?
C5 C6 1.407(2) . ?
C5 S1 1.8013(19) . ?
C6 O3 1.361(2) . ?
C6 C7 1.442(3) . ?
C7 O4 1.366(2) . ?
C7 C8 1.409(3) . ?
C8 C16 1.389(2) . ?
C8 S2 1.7984(19) . ?
C9 C10 1.396(3) . ?
C9 C17 1.398(3) . ?
C9 S2 1.8010(18) . ?
C10 O5 1.359(2) . ?
C10 C11 1.452(2) . ?
C11 O6 1.365(2) . ?
C11 C12 1.400(3) . ?
C12 C18 1.410(3) . ?
C13 C14 1.393(3) . ?
C13 C18 1.446(3) . ?
C14 C15 1.409(2) . ?
C15 C16 1.374(3) . ?
C16 C17 1.412(3) . ?
C17 C18 1.387(2) . ?
O1 C19 1.445(2) . ?
C19 C20 1.513(3) . ?
O2 C21 1.443(2) . ?
C21 C22 1.508(3) . ?
O3 C23 1.438(2) . ?
C23 C24 1.504(3) . ?
O4 C25 1.438(2) . ?
C25 C26 1.511(3) . ?
O5 C27 1.438(2) . ?
C27 C28 1.496(3) . ?
O6 C29 1.432(2) . ?
C29 C30 1.510(3) . ?
C31 C32 1.406(3) . ?
C31 C43 1.408(3) . ?
C32 O7 1.362(2) . ?
C32 C33 1.450(3) . ?
C33 O8 1.366(2) . ?
C33 C34 1.393(3) . ?
C34 C44 1.398(3) . ?
C34 S3 1.8000(19) . ?
C35 C45 1.390(3) . ?
C35 C36 1.406(3) . ?
C35 S3 1.803(2) . ?
C36 O9 1.362(2) . ?
C36 C37 1.445(3) . ?
C37 O10 1.369(2) . ?
C37 C38 1.407(3) . ?
C38 C46 1.385(3) . ?
C38 S4 1.803(2) . ?
C39 C40 1.399(3) . ?
C39 C47 1.399(3) . ?
C39 S4 1.7988(19) . ?
C40 O11 1.362(2) . ?
C40 C41 1.446(3) . ?
C41 O12 1.366(2) . ?
C41 C42 1.403(3) . ?
C42 C48 1.410(3) . ?
C43 C44 1.394(3) . ?
C43 C48 1.447(3) . ?
C44 C45 1.408(3) . ?
C45 C46 1.372(3) . ?
C46 C47 1.409(3) . ?
C47 C48 1.386(3) . ?
O7 C49 1.434(2) . ?
C49 C50 1.501(3) . ?
O8 C51 1.436(2) . ?
C51 C52 1.504(3) . ?
O9 C53 1.438(3) . ?
C53 C54 1.503(3) . ?
O10 C55 1.433(3) . ?
C55 C56 1.512(3) . ?
O11 C57 1.450(2) . ?
C57 C58 1.512(3) . ?
O12 C59 1.429(2) . ?
C59 C60 1.507(3) . ?
C61 Cl3 1.511(6) . ?
C61 Cl2 1.752(3) . ?
C61 Cl1 1.761(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C42 Ge1 C1 117.38(8) . . ?
C42 Ge1 C12 121.17(8) . . ?
C1 Ge1 C12 91.35(7) . . ?
C42 Ge1 C31 92.24(8) . . ?
C1 Ge1 C31 121.44(8) . . ?
C12 Ge1 C31 115.98(7) . . ?
C13 C1 C2 116.19(16) . . ?
C13 C1 Ge1 104.21(13) . . ?
C2 C1 Ge1 139.17(14) . . ?
O1 C2 C1 121.87(16) . . ?
O1 C2 C3 114.85(16) . . ?
C1 C2 C3 123.19(16) . . ?
O2 C3 C4 126.28(17) . . ?
O2 C3 C2 114.57(16) . . ?
C4 C3 C2 119.15(17) . . ?
C14 C4 C3 116.57(16) . . ?
C14 C4 S1 108.20(13) . . ?
C3 C4 S1 135.21(15) . . ?
C15 C5 C6 116.75(17) . . ?
C15 C5 S1 106.93(13) . . ?
C6 C5 S1 136.18(15) . . ?
O3 C6 C5 126.23(17) . . ?
O3 C6 C7 113.31(15) . . ?
C5 C6 C7 120.45(16) . . ?
O4 C7 C8 125.88(17) . . ?
O4 C7 C6 113.29(16) . . ?
C8 C7 C6 120.81(16) . . ?
C16 C8 C7 116.45(17) . . ?
C16 C8 S2 107.36(13) . . ?
C7 C8 S2 135.98(14) . . ?
C10 C9 C17 116.79(16) . . ?
C10 C9 S2 134.46(14) . . ?
C17 C9 S2 108.55(13) . . ?
O5 C10 C9 126.07(16) . . ?
O5 C10 C11 114.44(16) . . ?
C9 C10 C11 119.40(16) . . ?
O6 C11 C12 125.96(16) . . ?
O6 C11 C10 111.03(15) . . ?
C12 C11 C10 122.98(16) . . ?
C11 C12 C18 115.52(16) . . ?
C11 C12 Ge1 140.81(14) . . ?
C18 C12 Ge1 103.66(13) . . ?
C14 C13 C1 120.81(17) . . ?
C14 C13 C18 118.74(16) . . ?
C1 C13 C18 120.17(17) . . ?
C13 C14 C4 124.01(17) . . ?
C13 C14 C15 121.58(17) . . ?
C4 C14 C15 114.25(16) . . ?
C16 C15 C5 122.70(17) . . ?
C16 C15 C14 119.66(17) . . ?
C5 C15 C14 117.32(17) . . ?
C15 C16 C8 122.77(17) . . ?
C15 C16 C17 119.72(17) . . ?
C8 C16 C17 117.01(17) . . ?
C18 C17 C9 123.71(17) . . ?
C18 C17 C16 121.98(17) . . ?
C9 C17 C16 113.98(16) . . ?
C17 C18 C12 121.53(17) . . ?
C17 C18 C13 118.13(17) . . ?
C12 C18 C13 120.10(16) . . ?
C5 S1 C4 93.29(9) . . ?
C8 S2 C9 93.04(8) . . ?
C2 O1 C19 115.15(14) . . ?
O1 C19 C20 111.42(16) . . ?
C3 O2 C21 117.23(14) . . ?
O2 C21 C22 108.40(15) . . ?
C6 O3 C23 117.10(14) . . ?
O3 C23 C24 107.42(16) . . ?
C7 O4 C25 117.33(14) . . ?
O4 C25 C26 107.77(15) . . ?
C10 O5 C27 116.98(14) . . ?
O5 C27 C28 109.03(16) . . ?
C11 O6 C29 118.43(14) . . ?
O6 C29 C30 106.85(16) . . ?
C32 C31 C43 115.30(17) . . ?
C32 C31 Ge1 141.55(14) . . ?
C43 C31 Ge1 103.11(13) . . ?
O7 C32 C31 125.58(17) . . ?
O7 C32 C33 111.01(16) . . ?
C31 C32 C33 123.40(17) . . ?
O8 C33 C34 126.21(18) . . ?
O8 C33 C32 114.48(17) . . ?
C34 C33 C32 119.29(17) . . ?
C33 C34 C44 116.78(17) . . ?
C33 C34 S3 134.68(16) . . ?
C44 C34 S3 108.54(14) . . ?
C45 C35 C36 116.32(18) . . ?
C45 C35 S3 107.00(15) . . ?
C36 C35 S3 136.67(16) . . ?
O9 C36 C35 125.81(19) . . ?
O9 C36 C37 113.32(17) . . ?
C35 C36 C37 120.87(18) . . ?
O10 C37 C38 126.11(19) . . ?
O10 C37 C36 113.39(17) . . ?
C38 C37 C36 120.49(18) . . ?
C46 C38 C37 116.47(18) . . ?
C46 C38 S4 106.93(14) . . ?
C37 C38 S4 136.50(16) . . ?
C40 C39 C47 116.80(17) . . ?
C40 C39 S4 134.65(16) . . ?
C47 C39 S4 108.53(14) . . ?
O11 C40 C39 125.77(18) . . ?
O11 C40 C41 114.94(17) . . ?
C39 C40 C41 119.27(18) . . ?
O12 C41 C42 125.22(17) . . ?
O12 C41 C40 111.68(16) . . ?
C42 C41 C40 123.10(17) . . ?
C41 C42 C48 115.55(17) . . ?
C41 C42 Ge1 140.85(14) . . ?
C48 C42 Ge1 103.59(13) . . ?
C44 C43 C31 121.19(18) . . ?
C44 C43 C48 118.10(17) . . ?
C31 C43 C48 120.70(17) . . ?
C43 C44 C34 124.02(18) . . ?
C43 C44 C45 121.91(18) . . ?
C34 C44 C45 114.07(17) . . ?
C46 C45 C35 122.73(18) . . ?
C46 C45 C44 119.98(18) . . ?
C35 C45 C44 117.27(19) . . ?
C45 C46 C38 123.10(18) . . ?
C45 C46 C47 119.21(18) . . ?
C38 C46 C47 117.55(19) . . ?
C48 C47 C39 123.76(18) . . ?
C48 C47 C46 122.36(19) . . ?
C39 C47 C46 113.83(18) . . ?
C47 C48 C42 121.32(18) . . ?
C47 C48 C43 118.40(17) . . ?
C42 C48 C43 120.27(17) . . ?
C34 S3 C35 93.10(9) . . ?
C39 S4 C38 93.13(9) . . ?
C32 O7 C49 118.01(15) . . ?
O7 C49 C50 106.84(16) . . ?
C33 O8 C51 118.06(16) . . ?
O8 C51 C52 108.13(18) . . ?
C36 O9 C53 116.59(16) . . ?
O9 C53 C54 107.35(18) . . ?
C37 O10 C55 117.17(16) . . ?
O10 C55 C56 108.20(18) . . ?
C40 O11 C57 117.73(15) . . ?
O11 C57 C58 112.82(18) . . ?
C41 O12 C59 117.41(15) . . ?
O12 C59 C60 107.38(16) . . ?
Cl3 C61 Cl2 99.8(3) . . ?
Cl2 C61 Cl1 111.22(18) . . ?

_refine_diff_density_max         1.191
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_masa1091
_database_code_depnum_ccdc_archive 'CCDC 1590628'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-02-15 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         ?
_chemical_formula_sum            'C60 H60 O12 S4 Si'
_chemical_formula_weight         1129.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   9.7198(13)
_cell_length_b                   13.5510(18)
_cell_length_c                   21.616(3)
_cell_angle_alpha                104.724(2)
_cell_angle_beta                 100.8770(10)
_cell_angle_gamma                95.266(2)
_cell_volume                     2674.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            brownish_orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   0.990
_exptl_transmission_factor_max   0.997
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.266
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'XPREP; Bruker AXS 2008'
_exptl_absorpt_special_details   'SADABS-2008/1 - Bruker AXS 2008'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30280
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.571
_diffrn_reflns_theta_max         28.403
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12173
_reflns_number_gt                10391
_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 APEX2 (Bruker 2008)'
_computing_cell_refinement       'Bruker SAINT (Bruker 2008)'
_computing_data_reduction        'Bruker SAINT and XPREP (Bruker 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHEL (Bruker, 2002)'
_computing_publication_material  'XCIF (Bruker, 2001)'
_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)+(0.0563P)²+2.0121P] 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         12173
_refine_ls_number_parameters     747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_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
Si1 Si 0.25651(5) 0.18341(3) 0.74262(2) 0.01467(10) Uani 1 1 d . . . . .
C1 C 0.34200(17) 0.30062(12) 0.72351(8) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.46229(17) 0.37654(12) 0.74603(8) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.49782(18) 0.44764(13) 0.70970(9) 0.0206(3) Uani 1 1 d . . . . .
C4 C 0.40940(18) 0.44352(13) 0.64988(9) 0.0202(3) Uani 1 1 d . . . . .
C5 C 0.25631(18) 0.43024(13) 0.53376(9) 0.0204(3) Uani 1 1 d . . . . .
C6 C 0.18016(19) 0.41808(13) 0.46957(8) 0.0211(3) Uani 1 1 d . . . . .
C7 C 0.06171(18) 0.33794(13) 0.43989(8) 0.0206(3) Uani 1 1 d . . . . .
C8 C 0.01767(18) 0.27106(13) 0.47485(8) 0.0203(3) Uani 1 1 d . . . . .
C9 C -0.05473(17) 0.13778(13) 0.53571(8) 0.0178(3) Uani 1 1 d . . . . .
C10 C -0.08922(17) 0.06245(13) 0.56642(8) 0.0174(3) Uani 1 1 d . . . . .
C11 C -0.00947(17) 0.06813(12) 0.63140(8) 0.0165(3) Uani 1 1 d . . . . .
C12 C 0.10580(17) 0.14550(12) 0.66598(8) 0.0161(3) Uani 1 1 d . . . . .
C13 C 0.25460(18) 0.30090(12) 0.66349(8) 0.0184(3) Uani 1 1 d . . . . .
C14 C 0.28716(18) 0.37040(13) 0.62948(8) 0.0197(3) Uani 1 1 d . . . . .
C15 C 0.20584(18) 0.36468(13) 0.56703(8) 0.0204(3) Uani 1 1 d . . . . .
C16 C 0.09182(18) 0.28836(13) 0.53875(8) 0.0198(3) Uani 1 1 d . . . . .
C17 C 0.05546(18) 0.21686(13) 0.57232(8) 0.0189(3) Uani 1 1 d . . . . .
C18 C 0.13377(17) 0.22090(12) 0.63379(8) 0.0176(3) Uani 1 1 d . . . . .
S1 S 0.41701(5) 0.50624(3) 0.58597(2) 0.02298(10) Uani 1 1 d . . . . .
S2 S -0.11273(4) 0.15901(3) 0.45618(2) 0.02036(10) Uani 1 1 d . . . . .
O1 O 0.56039(13) 0.39137(9) 0.80273(6) 0.0221(3) Uani 1 1 d . . . . .
C19 C 0.5297(2) 0.33611(14) 0.84813(9) 0.0260(4) Uani 1 1 d . . . . .
H1 H 0.5251 0.2626 0.8291 0.031 Uiso 1 1 calc R U . . .
H2 H 0.4392 0.3489 0.8588 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6467(2) 0.37340(17) 0.90902(10) 0.0379(5) Uani 1 1 d . . . . .
H3 H 0.7363 0.3643 0.8975 0.057 Uiso 1 1 calc R U . . .
H4 H 0.6322 0.3345 0.9393 0.057 Uiso 1 1 calc R U . . .
H5 H 0.6461 0.4452 0.9291 0.057 Uiso 1 1 calc R U . . .
O2 O 0.62206(14) 0.51177(10) 0.73901(7) 0.0299(3) Uani 1 1 d . . . . .
C21 C 0.6506(2) 0.60232(14) 0.71942(10) 0.0294(4) Uani 1 1 d . . . . .
H6 H 0.5705 0.6401 0.7196 0.035 Uiso 1 1 calc R U . . .
H7 H 0.6680 0.5847 0.6755 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7796(2) 0.66664(15) 0.76755(11) 0.0337(5) Uani 1 1 d . . . . .
H8 H 0.7623 0.6812 0.8110 0.051 Uiso 1 1 calc R U . . .
H9 H 0.7998 0.7302 0.7568 0.051 Uiso 1 1 calc R U . . .
H10 H 0.8589 0.6296 0.7655 0.051 Uiso 1 1 calc R U . . .
O3 O 0.21600(16) 0.47654(10) 0.43024(6) 0.0297(3) Uani 1 1 d . . . . .
C23 C 0.184(3) 0.5726(11) 0.4381(11) 0.055(5) Uani 0.251(14) 1 d . . P A 2
H11 H 0.2035 0.6059 0.4849 0.066 Uiso 0.251(14) 1 calc R U P A 2
H12 H 0.0828 0.5668 0.4218 0.066 Uiso 0.251(14) 1 calc R U P A 2
C24 C 0.2610(6) 0.5832(2) 0.46111(15) 0.0256(10) Uani 0.749(14) 1 d . . P A 1
H13 H 0.3578 0.5941 0.4861 0.031 Uiso 0.749(14) 1 calc R U P A 1
H14 H 0.2013 0.6091 0.4910 0.031 Uiso 0.749(14) 1 calc R U P A 1
C25 C 0.2516(2) 0.63992(16) 0.40879(11) 0.0341(5) Uani 1 1 d . . . . .
H15 H 0.3065 0.6111 0.3779 0.051 Uiso 0.749(14) 1 calc R U P A 1
H16 H 0.2878 0.7116 0.4289 0.051 Uiso 0.749(14) 1 calc R U P A 1
H17 H 0.1545 0.6330 0.3864 0.051 Uiso 0.749(14) 1 calc R U P A 1
H18 H 0.2538 0.6033 0.3648 0.051 Uiso 0.251(14) 1 calc R U P A 2
H19 H 0.3467 0.6652 0.4337 0.051 Uiso 0.251(14) 1 calc R U P A 2
H20 H 0.2001 0.6969 0.4080 0.051 Uiso 0.251(14) 1 calc R U P A 2
O4 O -0.00103(15) 0.32385(11) 0.37518(6) 0.0291(3) Uani 1 1 d . . . . .
C26 C -0.1358(8) 0.3107(8) 0.3547(4) 0.035(3) Uani 0.274(8) 1 d . . P B 2
H21 H -0.1786 0.3480 0.3889 0.043 Uiso 0.274(8) 1 calc R U P B 2
H22 H -0.1730 0.2380 0.3438 0.043 Uiso 0.274(8) 1 calc R U P B 2
C27 C -0.1056(3) 0.3872(3) 0.36189(14) 0.0341(9) Uani 0.726(8) 1 d . . P B 1
H23 H -0.0619 0.4585 0.3733 0.041 Uiso 0.726(8) 1 calc R U P B 1
H24 H -0.1757 0.3827 0.3880 0.041 Uiso 0.726(8) 1 calc R U P B 1
C28 C -0.1746(2) 0.3516(2) 0.29116(11) 0.0445(6) Uani 1 1 d . . . . .
H25 H -0.1035 0.3419 0.2657 0.067 Uiso 0.726(8) 1 calc R U P B 1
H26 H -0.2294 0.4023 0.2797 0.067 Uiso 0.726(8) 1 calc R U P B 1
H27 H -0.2357 0.2874 0.2823 0.067 Uiso 0.726(8) 1 calc R U P B 1
H28 H -0.1139 0.4149 0.2973 0.067 Uiso 0.274(8) 1 calc R U P B 2
H29 H -0.2715 0.3634 0.2847 0.067 Uiso 0.274(8) 1 calc R U P B 2
H30 H -0.1618 0.3009 0.2534 0.067 Uiso 0.274(8) 1 calc R U P B 2
O5 O -0.19264(12) -0.02052(9) 0.54157(6) 0.0212(2) Uani 1 1 d . . . . .
C29 C -0.28039(18) -0.03441(14) 0.47801(8) 0.0223(3) Uani 1 1 d . . . . .
H31 H -0.2239 -0.0432 0.4450 0.027 Uiso 1 1 calc R U . . .
H32 H -0.3288 0.0249 0.4771 0.027 Uiso 1 1 calc R U . . .
C30 C -0.3859(2) -0.13015(15) 0.46547(9) 0.0279(4) Uani 1 1 d . . . . .
H33 H -0.3365 -0.1856 0.4730 0.042 Uiso 1 1 calc R U . . .
H34 H -0.4386 -0.1489 0.4209 0.042 Uiso 1 1 calc R U . . .
H35 H -0.4497 -0.1168 0.4945 0.042 Uiso 1 1 calc R U . . .
O6 O -0.06033(12) -0.01019(9) 0.65348(6) 0.0191(2) Uani 1 1 d . . . . .
C31 C 0.0150(2) -0.01729(15) 0.71512(9) 0.0256(4) Uani 1 1 d . . . . .
H36 H 0.0188 0.0465 0.7487 0.031 Uiso 1 1 calc R U . . .
H37 H 0.1113 -0.0284 0.7127 0.031 Uiso 1 1 calc R U . . .
C32 C -0.0596(2) -0.10597(14) 0.73219(9) 0.0252(4) Uani 1 1 d . . . . .
H38 H -0.1541 -0.0938 0.7354 0.038 Uiso 1 1 calc R U . . .
H39 H -0.0088 -0.1118 0.7734 0.038 Uiso 1 1 calc R U . . .
H40 H -0.0633 -0.1688 0.6987 0.038 Uiso 1 1 calc R U . . .
C33 C 0.36745(16) 0.07685(12) 0.74987(8) 0.0157(3) Uani 1 1 d . . . . .
C34 C 0.44481(16) 0.01108(12) 0.71337(8) 0.0163(3) Uani 1 1 d . . . . .
C35 C 0.49364(17) -0.07643(12) 0.73223(8) 0.0178(3) Uani 1 1 d . . . . .
C36 C 0.47060(17) -0.09368(13) 0.79072(8) 0.0188(3) Uani 1 1 d . . . . .
C37 C 0.42909(18) -0.13485(13) 0.89781(8) 0.0210(3) Uani 1 1 d . . . . .
C38 C 0.40083(19) -0.15799(13) 0.95462(9) 0.0227(4) Uani 1 1 d . . . . .
C39 C 0.32395(19) -0.09349(14) 0.99572(9) 0.0240(4) Uani 1 1 d . . . . .
C40 C 0.27514(19) -0.00591(14) 0.98056(8) 0.0217(3) Uani 1 1 d . . . . .
C41 C 0.17507(19) 0.15187(14) 0.94736(8) 0.0219(3) Uani 1 1 d . . . . .
C42 C 0.11315(18) 0.23133(14) 0.92879(8) 0.0218(3) Uani 1 1 d . . . . .
C43 C 0.12775(17) 0.25271(13) 0.86768(8) 0.0192(3) Uani 1 1 d . . . . .
C44 C 0.20737(17) 0.19822(12) 0.82619(8) 0.0172(3) Uani 1 1 d . . . . .
C45 C 0.34968(17) 0.05698(13) 0.80856(8) 0.0180(3) Uani 1 1 d . . . . .
C46 C 0.40127(17) -0.02455(13) 0.82802(8) 0.0192(3) Uani 1 1 d . . . . .
C47 C 0.37957(18) -0.04720(13) 0.88578(8) 0.0207(3) Uani 1 1 d . . . . .
C48 C 0.30690(18) 0.01425(14) 0.92473(8) 0.0218(3) Uani 1 1 d . . . . .
C49 C 0.25340(18) 0.09829(13) 0.90606(8) 0.0201(3) Uani 1 1 d . . . . .
C50 C 0.27070(17) 0.12081(13) 0.84886(8) 0.0183(3) Uani 1 1 d . . . . .
S3 S 0.51298(5) -0.18971(3) 0.83162(2) 0.02191(10) Uani 1 1 d . . . . .
S4 S 0.17365(5) 0.09243(4) 1.01312(2) 0.02548(11) Uani 1 1 d . . . . .
O7 O 0.47066(12) 0.02857(9) 0.65623(6) 0.0188(2) Uani 1 1 d . . . . .
C51 C 0.61920(19) 0.05816(14) 0.65744(10) 0.0257(4) Uani 1 1 d . . . . .
H41 H 0.6321 0.0442 0.6128 0.031 Uiso 1 1 calc R U . . .
H42 H 0.6760 0.0164 0.6792 0.031 Uiso 1 1 calc R U . . .
C52 C 0.6708(2) 0.17072(15) 0.69237(9) 0.0272(4) Uani 1 1 d . . . . .
H43 H 0.6124 0.2124 0.6722 0.041 Uiso 1 1 calc R U . . .
H44 H 0.7671 0.1876 0.6895 0.041 Uiso 1 1 calc R U . . .
H45 H 0.6658 0.1838 0.7376 0.041 Uiso 1 1 calc R U . . .
O8 O 0.57153(13) -0.13941(9) 0.69701(6) 0.0214(2) Uani 1 1 d . . . . .
C53 C 0.5019(2) -0.19844(14) 0.63075(9) 0.0244(4) Uani 1 1 d . . . . .
H46 H 0.4545 -0.1545 0.6073 0.029 Uiso 1 1 calc R U . . .
H47 H 0.4320 -0.2538 0.6315 0.029 Uiso 1 1 calc R U . . .
C54 C 0.6157(2) -0.24170(15) 0.59799(9) 0.0283(4) Uani 1 1 d . . . . .
H48 H 0.6841 -0.1861 0.5977 0.042 Uiso 1 1 calc R U . . .
H49 H 0.5739 -0.2815 0.5537 0.042 Uiso 1 1 calc R U . . .
H50 H 0.6617 -0.2850 0.6217 0.042 Uiso 1 1 calc R U . . .
O9 O 0.44286(16) -0.23742(10) 0.97811(7) 0.0306(3) Uani 1 1 d . . . . .
C55 C 0.5059(2) -0.31456(16) 0.93890(10) 0.0321(4) Uani 1 1 d . . . . .
H51 H 0.5611 -0.3488 0.9671 0.039 Uiso 1 1 calc R U . . .
H52 H 0.5700 -0.2814 0.9184 0.039 Uiso 1 1 calc R U . . .
C56 C 0.3978(3) -0.39430(18) 0.88633(13) 0.0486(6) Uani 1 1 d . . . . .
H53 H 0.3394 -0.4318 0.9064 0.073 Uiso 1 1 calc R U . . .
H54 H 0.4456 -0.4412 0.8596 0.073 Uiso 1 1 calc R U . . .
H55 H 0.3398 -0.3606 0.8595 0.073 Uiso 1 1 calc R U . . .
O10 O 0.30618(16) -0.12705(11) 1.04852(6) 0.0302(3) Uani 1 1 d . . . . .
C57 C 0.2291(2) -0.06881(15) 1.09183(9) 0.0250(4) Uani 1 1 d . . . . .
H56 H 0.1321 -0.0719 1.0690 0.030 Uiso 1 1 calc R U . . .
H57 H 0.2727 0.0029 1.1078 0.030 Uiso 1 1 calc R U . . .
C58 C 0.2322(2) -0.11569(15) 1.14809(9) 0.0276(4) Uani 1 1 d . . . . .
H58 H 0.1879 -0.1863 1.1317 0.041 Uiso 1 1 calc R U . . .
H59 H 0.1820 -0.0780 1.1783 0.041 Uiso 1 1 calc R U . . .
H60 H 0.3286 -0.1126 1.1701 0.041 Uiso 1 1 calc R U . . .
O11 O 0.02994(15) 0.28967(11) 0.96288(6) 0.0314(3) Uani 1 1 d . . . . .
C59 C 0.0293(4) 0.2912(3) 1.02773(14) 0.0337(8) Uani 0.649(5) 1 d . . P C 1
H61 H 0.1245 0.3135 1.0546 0.040 Uiso 0.649(5) 1 calc R U P C 1
H62 H -0.0025 0.2224 1.0297 0.040 Uiso 0.649(5) 1 calc R U P C 1
C60 C 0.0904(7) 0.3813(5) 1.0054(3) 0.0357(15) Uani 0.351(5) 1 d . . P C 2
H63 H 0.1318 0.4251 0.9825 0.043 Uiso 0.351(5) 1 calc R U P C 2
H64 H 0.1652 0.3712 1.0389 0.043 Uiso 0.351(5) 1 calc R U P C 2
C61 C -0.0668(4) 0.3631(3) 1.05338(16) 0.0429(10) Uani 0.649(5) 1 d . . P C 1
H65 H -0.0319 0.4319 1.0537 0.064 Uiso 0.649(5) 1 calc R U P C 1
H66 H -0.0704 0.3614 1.0972 0.064 Uiso 0.649(5) 1 calc R U P C 1
H67 H -0.1602 0.3423 1.0258 0.064 Uiso 0.649(5) 1 calc R U P C 1
C62 C -0.0202(8) 0.4321(6) 1.0368(4) 0.049(2) Uani 0.351(5) 1 d . . P C 2
H68 H -0.1010 0.4317 1.0033 0.074 Uiso 0.351(5) 1 calc R U P C 2
H69 H 0.0182 0.5020 1.0612 0.074 Uiso 0.351(5) 1 calc R U P C 2
H70 H -0.0484 0.3950 1.0658 0.074 Uiso 0.351(5) 1 calc R U P C 2
O12 O 0.05301(14) 0.32860(10) 0.85536(6) 0.0241(3) Uani 1 1 d . . . . .
C63 C 0.0455(2) 0.34789(15) 0.79281(9) 0.0267(4) Uani 1 1 d . . . . .
H71 H 0.0148 0.2839 0.7581 0.032 Uiso 1 1 calc R U . . .
H72 H 0.1382 0.3771 0.7898 0.032 Uiso 1 1 calc R U . . .
C64 C -0.0586(3) 0.42226(17) 0.78539(10) 0.0383(5) Uani 1 1 d . . . . .
H73 H -0.1495 0.3933 0.7892 0.057 Uiso 1 1 calc R U . . .
H74 H -0.0667 0.4347 0.7431 0.057 Uiso 1 1 calc R U . . .
H75 H -0.0259 0.4861 0.8191 0.057 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
Si1 C1 1.8986(17) . ?
Si1 C33 1.8999(17) . ?
Si1 C12 1.9152(16) . ?
Si1 C44 1.9210(17) . ?
C1 C2 1.404(2) . ?
C1 C13 1.411(2) . ?
C2 O1 1.360(2) . ?
C2 C3 1.446(2) . ?
C3 O2 1.361(2) . ?
C3 C4 1.396(2) . ?
C4 C14 1.397(2) . ?
C4 S1 1.8056(17) . ?
C5 C15 1.387(2) . ?
C5 C6 1.405(2) . ?
C5 S1 1.7952(18) . ?
C6 O3 1.369(2) . ?
C6 C7 1.433(3) . ?
C7 O4 1.373(2) . ?
C7 C8 1.405(2) . ?
C8 C16 1.382(2) . ?
C8 S2 1.7936(18) . ?
C9 C17 1.400(2) . ?
C9 C10 1.400(2) . ?
C9 S2 1.8088(16) . ?
C10 O5 1.3582(19) . ?
C10 C11 1.450(2) . ?
C11 O6 1.3596(19) . ?
C11 C12 1.408(2) . ?
C12 C18 1.409(2) . ?
C13 C14 1.383(2) . ?
C13 C18 1.447(2) . ?
C14 C15 1.409(2) . ?
C15 C16 1.373(2) . ?
C16 C17 1.408(2) . ?
C17 C18 1.386(2) . ?
O1 C19 1.434(2) . ?
C19 C20 1.507(3) . ?
O2 C21 1.417(2) . ?
C21 C22 1.503(3) . ?
O3 C23 1.342(10) . ?
O3 C24 1.417(3) . ?
C23 C25 1.417(12) . ?
C24 C25 1.514(4) . ?
O4 C26 1.281(7) . ?
O4 C27 1.424(3) . ?
C26 C28 1.601(8) . ?
C27 C28 1.483(3) . ?
O5 C29 1.431(2) . ?
C29 C30 1.510(2) . ?
O6 C31 1.425(2) . ?
C31 C32 1.507(2) . ?
C33 C45 1.400(2) . ?
C33 C34 1.404(2) . ?
C34 O7 1.3783(19) . ?
C34 C35 1.440(2) . ?
C35 O8 1.374(2) . ?
C35 C36 1.397(2) . ?
C36 C46 1.385(2) . ?
C36 S3 1.7863(16) . ?
C37 C47 1.387(2) . ?
C37 C38 1.410(2) . ?
C37 S3 1.8098(18) . ?
C38 O9 1.365(2) . ?
C38 C39 1.445(3) . ?
C39 O10 1.365(2) . ?
C39 C40 1.408(2) . ?
C40 C48 1.385(2) . ?
C40 S4 1.8086(18) . ?
C41 C42 1.389(3) . ?
C41 C49 1.390(2) . ?
C41 S4 1.8047(17) . ?
C42 O11 1.367(2) . ?
C42 C43 1.451(2) . ?
C43 O12 1.364(2) . ?
C43 C44 1.407(2) . ?
C44 C50 1.409(2) . ?
C45 C46 1.381(2) . ?
C45 C50 1.445(2) . ?
C46 C47 1.407(2) . ?
C47 C48 1.370(2) . ?
C48 C49 1.412(2) . ?
C49 C50 1.382(2) . ?
O7 C51 1.456(2) . ?
C51 C52 1.510(3) . ?
O8 C53 1.450(2) . ?
C53 C54 1.508(3) . ?
O9 C55 1.431(2) . ?
C55 C56 1.510(3) . ?
O10 C57 1.435(2) . ?
C57 C58 1.505(2) . ?
O11 C60 1.347(6) . ?
O11 C59 1.398(3) . ?
C59 C61 1.489(4) . ?
C60 C62 1.503(9) . ?
O12 C63 1.431(2) . ?
C63 C64 1.508(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 C33 117.49(7) . . ?
C1 Si1 C12 95.30(7) . . ?
C33 Si1 C12 113.44(7) . . ?
C1 Si1 C44 119.55(7) . . ?
C33 Si1 C44 94.77(7) . . ?
C12 Si1 C44 117.89(7) . . ?
C2 C1 C13 115.01(14) . . ?
C2 C1 Si1 141.33(13) . . ?
C13 C1 Si1 103.40(11) . . ?
O1 C2 C1 125.28(15) . . ?
O1 C2 C3 111.75(14) . . ?
C1 C2 C3 122.95(15) . . ?
O2 C3 C4 126.81(15) . . ?
O2 C3 C2 113.30(15) . . ?
C4 C3 C2 119.87(15) . . ?
C3 C4 C14 116.46(15) . . ?
C3 C4 S1 135.45(13) . . ?
C14 C4 S1 107.96(12) . . ?
C15 C5 C6 116.42(16) . . ?
C15 C5 S1 107.21(13) . . ?
C6 C5 S1 136.22(14) . . ?
O3 C6 C5 123.67(16) . . ?
O3 C6 C7 115.53(15) . . ?
C5 C6 C7 120.73(15) . . ?
O4 C7 C8 120.95(16) . . ?
O4 C7 C6 118.23(15) . . ?
C8 C7 C6 120.67(15) . . ?
C16 C8 C7 116.73(16) . . ?
C16 C8 S2 107.77(12) . . ?
C7 C8 S2 135.43(14) . . ?
C17 C9 C10 115.83(15) . . ?
C17 C9 S2 108.10(12) . . ?
C10 C9 S2 136.02(13) . . ?
O5 C10 C9 126.89(15) . . ?
O5 C10 C11 113.20(14) . . ?
C9 C10 C11 119.90(15) . . ?
O6 C11 C12 125.43(14) . . ?
O6 C11 C10 111.27(14) . . ?
C12 C11 C10 123.30(14) . . ?
C11 C12 C18 114.57(14) . . ?
C11 C12 Si1 142.11(12) . . ?
C18 C12 Si1 103.11(11) . . ?
C14 C13 C1 121.95(15) . . ?
C14 C13 C18 118.69(15) . . ?
C1 C13 C18 119.15(14) . . ?
C13 C14 C4 123.68(16) . . ?
C13 C14 C15 121.54(16) . . ?
C4 C14 C15 114.41(15) . . ?
C16 C15 C5 122.76(16) . . ?
C16 C15 C14 119.69(15) . . ?
C5 C15 C14 117.09(16) . . ?
C15 C16 C8 122.59(16) . . ?
C15 C16 C17 120.11(15) . . ?
C8 C16 C17 116.97(16) . . ?
C18 C17 C9 124.16(15) . . ?
C18 C17 C16 121.28(15) . . ?
C9 C17 C16 114.25(15) . . ?
C17 C18 C12 122.11(15) . . ?
C17 C18 C13 118.68(15) . . ?
C12 C18 C13 119.04(15) . . ?
C5 S1 C4 93.32(8) . . ?
C8 S2 C9 92.86(8) . . ?
C2 O1 C19 117.96(13) . . ?
O1 C19 C20 107.61(15) . . ?
C3 O2 C21 118.96(14) . . ?
O2 C21 C22 107.15(16) . . ?
C23 O3 C6 120.9(5) . . ?
C6 O3 C24 116.19(16) . . ?
O3 C23 C25 119.5(8) . . ?
O3 C24 C25 108.7(2) . . ?
C26 O4 C7 122.2(4) . . ?
C7 O4 C27 116.67(16) . . ?
O4 C26 C28 109.8(6) . . ?
O4 C27 C28 108.9(2) . . ?
C10 O5 C29 118.80(13) . . ?
O5 C29 C30 106.03(14) . . ?
C11 O6 C31 116.76(13) . . ?
O6 C31 C32 108.97(14) . . ?
C45 C33 C34 115.92(14) . . ?
C45 C33 Si1 103.66(11) . . ?
C34 C33 Si1 140.08(12) . . ?
O7 C34 C33 118.95(14) . . ?
O7 C34 C35 118.73(14) . . ?
C33 C34 C35 122.28(15) . . ?
O8 C35 C36 118.58(14) . . ?
O8 C35 C34 122.04(14) . . ?
C36 C35 C34 119.20(15) . . ?
C46 C36 C35 117.65(15) . . ?
C46 C36 S3 108.71(12) . . ?
C35 C36 S3 133.64(13) . . ?
C47 C37 C38 115.32(16) . . ?
C47 C37 S3 106.96(12) . . ?
C38 C37 S3 137.71(14) . . ?
O9 C38 C37 126.36(17) . . ?
O9 C38 C39 112.92(15) . . ?
C37 C38 C39 120.69(15) . . ?
O10 C39 C40 125.77(17) . . ?
O10 C39 C38 112.90(15) . . ?
C40 C39 C38 121.34(16) . . ?
C48 C40 C39 115.81(16) . . ?
C48 C40 S4 106.43(13) . . ?
C39 C40 S4 137.74(14) . . ?
C42 C41 C49 116.80(15) . . ?
C42 C41 S4 135.34(14) . . ?
C49 C41 S4 107.78(13) . . ?
O11 C42 C41 124.20(16) . . ?
O11 C42 C43 115.62(15) . . ?
C41 C42 C43 120.07(15) . . ?
O12 C43 C44 125.16(15) . . ?
O12 C43 C42 112.06(14) . . ?
C44 C43 C42 122.76(15) . . ?
C43 C44 C50 114.22(15) . . ?
C43 C44 Si1 142.52(13) . . ?
C50 C44 Si1 103.11(11) . . ?
C46 C45 C33 121.77(15) . . ?
C46 C45 C50 118.80(15) . . ?
C33 C45 C50 119.39(15) . . ?
C45 C46 C36 122.99(15) . . ?
C45 C46 C47 122.12(16) . . ?
C36 C46 C47 114.78(15) . . ?
C48 C47 C37 124.14(16) . . ?
C48 C47 C46 119.25(16) . . ?
C37 C47 C46 116.55(16) . . ?
C47 C48 C40 122.70(16) . . ?
C47 C48 C49 119.76(16) . . ?
C40 C48 C49 117.42(16) . . ?
C50 C49 C41 123.01(16) . . ?
C50 C49 C48 122.08(16) . . ?
C41 C49 C48 114.78(15) . . ?
C49 C50 C44 123.08(16) . . ?
C49 C50 C45 117.96(15) . . ?
C44 C50 C45 118.83(15) . . ?
C36 S3 C37 92.96(8) . . ?
C41 S4 C40 93.54(8) . . ?
C34 O7 C51 114.88(13) . . ?
O7 C51 C52 112.46(15) . . ?
C35 O8 C53 117.02(13) . . ?
O8 C53 C54 106.74(15) . . ?
C38 O9 C55 119.24(14) . . ?
O9 C55 C56 112.84(18) . . ?
C39 O10 C57 117.07(14) . . ?
O10 C57 C58 107.30(15) . . ?
C60 O11 C42 118.4(3) . . ?
C42 O11 C59 121.06(18) . . ?
O11 C59 C61 109.8(3) . . ?
O11 C60 C62 109.3(5) . . ?
C43 O12 C63 117.07(13) . . ?
O12 C63 C64 108.40(15) . . ?

_refine_diff_density_max         0.557
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_masa1083
_database_code_depnum_ccdc_archive 'CCDC 1590629'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-02-15 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         ?
_chemical_formula_sum            'C61 H62 Cl2 O12 S4 Sn'
_chemical_formula_weight         1304.93

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.2728(7)
_cell_length_b                   21.8232(16)
_cell_length_c                   27.505(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.1230(10)
_cell_angle_gamma                90
_cell_volume                     5523.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   0.969
_exptl_transmission_factor_max   0.985
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.777
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'XPREP; Bruker AXS 2008'
_exptl_absorpt_special_details   'SADABS-2008/1 - Bruker AXS 2008'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31093
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.195
_diffrn_reflns_theta_max         28.601
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12778
_reflns_number_gt                10316
_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 APEX2 (Bruker 2008)'
_computing_cell_refinement       'Bruker SAINT (Bruker 2008)'
_computing_data_reduction        'Bruker SAINT and XPREP (Bruker 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHEL (Bruker, 2002)'
_computing_publication_material  'XCIF (Bruker, 2001)'
_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)+(0.0303P)²+5.6639P] 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         12778
_refine_ls_number_parameters     733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_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
Sn1 Sn 0.17655(2) 0.30780(2) 0.16793(2) 0.00838(4) Uani 1 1 d . . . . .
C1 C 0.0419(2) 0.36080(9) 0.11360(7) 0.0101(4) Uani 1 1 d . . . . .
C2 C -0.0484(2) 0.41234(9) 0.11243(7) 0.0107(4) Uani 1 1 d . . . . .
C3 C -0.1113(2) 0.44082(9) 0.06776(7) 0.0106(4) Uani 1 1 d . . . . .
C4 C -0.0841(2) 0.41491(9) 0.02308(7) 0.0101(4) Uani 1 1 d . . . . .
C5 C -0.0381(2) 0.37106(9) -0.06194(8) 0.0120(4) Uani 1 1 d . . . . .
C6 C -0.0109(2) 0.34879(9) -0.10793(8) 0.0119(4) Uani 1 1 d . . . . .
C7 C 0.0849(2) 0.29712(9) -0.11135(7) 0.0117(4) Uani 1 1 d . . . . .
C8 C 0.1530(2) 0.26849(9) -0.06873(8) 0.0107(4) Uani 1 1 d . . . . .
C9 C 0.2886(2) 0.21757(9) 0.00993(7) 0.0108(4) Uani 1 1 d . . . . .
C10 C 0.3668(2) 0.18957(9) 0.05052(8) 0.0111(4) Uani 1 1 d . . . . .
C11 C 0.3447(2) 0.21028(9) 0.09902(8) 0.0109(4) Uani 1 1 d . . . . .
C12 C 0.2499(2) 0.25815(9) 0.10729(7) 0.0105(4) Uani 1 1 d . . . . .
C13 C 0.1717(2) 0.28505(9) 0.06544(7) 0.0101(4) Uani 1 1 d . . . . .
C14 C 0.0705(2) 0.33610(9) 0.06870(8) 0.0109(4) Uani 1 1 d . . . . .
C15 C 0.0053(2) 0.36282(9) 0.02526(7) 0.0108(4) Uani 1 1 d . . . . .
C16 C 0.0287(2) 0.34033(9) -0.02104(8) 0.0117(4) Uani 1 1 d . . . . .
C17 C 0.1204(2) 0.29122(9) -0.02421(8) 0.0115(4) Uani 1 1 d . . . . .
C18 C 0.1921(2) 0.26459(9) 0.01880(7) 0.0104(4) Uani 1 1 d . . . . .
S1 S -0.13853(6) 0.43362(2) -0.04020(2) 0.01212(10) Uani 1 1 d . . . . .
S2 S 0.28395(6) 0.20818(2) -0.05523(2) 0.01202(10) Uani 1 1 d . . . . .
O1 O -0.07513(17) 0.44173(7) 0.15454(5) 0.0168(3) Uani 1 1 d . . . . .
C19 C -0.1360(2) 0.40620(10) 0.19124(8) 0.0171(5) Uani 1 1 d . . . . .
H1 H -0.1224 0.3628 0.1856 0.021 Uiso 1 1 calc R U . . .
H2 H -0.2394 0.4142 0.1896 0.021 Uiso 1 1 calc R U . . .
C20 C -0.0603(3) 0.42407(12) 0.24097(9) 0.0255(5) Uani 1 1 d . . . . .
H3 H 0.0416 0.4153 0.2425 0.038 Uiso 1 1 calc R U . . .
H4 H -0.1006 0.4012 0.2659 0.038 Uiso 1 1 calc R U . . .
H5 H -0.0738 0.4671 0.2462 0.038 Uiso 1 1 calc R U . . .
O2 O -0.19309(16) 0.49190(6) 0.07383(5) 0.0133(3) Uani 1 1 d . . . . .
C21 C -0.2610(2) 0.52228(9) 0.03051(8) 0.0135(4) Uani 1 1 d . . . . .
H6 H -0.3286 0.4947 0.0117 0.016 Uiso 1 1 calc R U . . .
H7 H -0.1880 0.5346 0.0101 0.016 Uiso 1 1 calc R U . . .
C22 C -0.3409(2) 0.57800(10) 0.04614(8) 0.0159(4) Uani 1 1 d . . . . .
H8 H -0.4194 0.5651 0.0635 0.024 Uiso 1 1 calc R U . . .
H9 H -0.3790 0.6011 0.0177 0.024 Uiso 1 1 calc R U . . .
H10 H -0.2751 0.6032 0.0672 0.024 Uiso 1 1 calc R U . . .
O3 O -0.06756(16) 0.37131(7) -0.15236(5) 0.0145(3) Uani 1 1 d . . . . .
C23 C -0.1526(2) 0.42636(10) -0.15250(8) 0.0163(4) Uani 1 1 d . . . . .
H11 H -0.0930 0.4600 -0.1385 0.020 Uiso 1 1 calc R U . . .
H12 H -0.2326 0.4206 -0.1333 0.020 Uiso 1 1 calc R U . . .
C24 C -0.2095(3) 0.43995(12) -0.20508(8) 0.0239(5) Uani 1 1 d . . . . .
H13 H -0.1301 0.4511 -0.2226 0.036 Uiso 1 1 calc R U . . .
H14 H -0.2776 0.4732 -0.2063 0.036 Uiso 1 1 calc R U . . .
H15 H -0.2570 0.4042 -0.2198 0.036 Uiso 1 1 calc R U . . .
O4 O 0.10037(16) 0.28178(7) -0.15855(5) 0.0147(3) Uani 1 1 d . . . . .
C25 C 0.1921(2) 0.23017(9) -0.16591(8) 0.0143(4) Uani 1 1 d . . . . .
H16 H 0.1593 0.1941 -0.1499 0.017 Uiso 1 1 calc R U . . .
H17 H 0.2917 0.2387 -0.1523 0.017 Uiso 1 1 calc R U . . .
C26 C 0.1829(2) 0.21965(10) -0.22061(8) 0.0169(4) Uani 1 1 d . . . . .
H18 H 0.0843 0.2104 -0.2335 0.025 Uiso 1 1 calc R U . . .
H19 H 0.2445 0.1860 -0.2269 0.025 Uiso 1 1 calc R U . . .
H20 H 0.2140 0.2559 -0.2361 0.025 Uiso 1 1 calc R U . . .
O5 O 0.46784(16) 0.14397(7) 0.05050(5) 0.0165(3) Uani 1 1 d . . . . .
C27 C 0.4886(2) 0.11601(10) 0.00477(8) 0.0173(5) Uani 1 1 d . . . . .
H21 H 0.5128 0.1469 -0.0183 0.021 Uiso 1 1 calc R U . . .
H22 H 0.4004 0.0954 -0.0091 0.021 Uiso 1 1 calc R U . . .
C28 C 0.6113(2) 0.07036(10) 0.01458(8) 0.0180(5) Uani 1 1 d . . . . .
H23 H 0.7000 0.0917 0.0255 0.027 Uiso 1 1 calc R U . . .
H24 H 0.6220 0.0483 -0.0150 0.027 Uiso 1 1 calc R U . . .
H25 H 0.5899 0.0421 0.0394 0.027 Uiso 1 1 calc R U . . .
O6 O 0.42859(16) 0.17820(7) 0.13452(5) 0.0146(3) Uani 1 1 d . . . . .
C29 C 0.4143(2) 0.19093(10) 0.18481(8) 0.0156(4) Uani 1 1 d . . . . .
H26 H 0.3147 0.1844 0.1910 0.019 Uiso 1 1 calc R U . . .
H27 H 0.4402 0.2332 0.1925 0.019 Uiso 1 1 calc R U . . .
C30 C 0.5149(3) 0.14818(11) 0.21606(8) 0.0192(5) Uani 1 1 d . . . . .
H28 H 0.4887 0.1065 0.2080 0.029 Uiso 1 1 calc R U . . .
H29 H 0.5068 0.1555 0.2500 0.029 Uiso 1 1 calc R U . . .
H30 H 0.6133 0.1554 0.2100 0.029 Uiso 1 1 calc R U . . .
C31 C 0.0981(2) 0.25716(9) 0.22661(7) 0.0102(4) Uani 1 1 d . . . . .
C32 C -0.0020(2) 0.21069(9) 0.23295(7) 0.0099(4) Uani 1 1 d . . . . .
C33 C -0.0182(2) 0.18444(9) 0.28013(8) 0.0104(4) Uani 1 1 d . . . . .
C34 C 0.0642(2) 0.20807(9) 0.32161(7) 0.0107(4) Uani 1 1 d . . . . .
C35 C 0.2017(2) 0.25286(9) 0.40249(8) 0.0115(4) Uani 1 1 d . . . . .
C36 C 0.2687(2) 0.27911(9) 0.44620(8) 0.0122(4) Uani 1 1 d . . . . .
C37 C 0.3699(2) 0.32947(9) 0.44494(8) 0.0120(4) Uani 1 1 d . . . . .
C38 C 0.4014(2) 0.35347(9) 0.39985(8) 0.0123(4) Uani 1 1 d . . . . .
C39 C 0.4525(2) 0.40110(9) 0.31663(8) 0.0125(4) Uani 1 1 d . . . . .
C40 C 0.4830(2) 0.42924(9) 0.27384(8) 0.0128(4) Uani 1 1 d . . . . .
C41 C 0.4167(2) 0.40517(9) 0.22746(7) 0.0114(4) Uani 1 1 d . . . . .
C42 C 0.3184(2) 0.35606(9) 0.22348(7) 0.0099(4) Uani 1 1 d . . . . .
C43 C 0.1825(2) 0.27920(9) 0.26904(7) 0.0098(4) Uani 1 1 d . . . . .
C44 C 0.1632(2) 0.25506(9) 0.31477(7) 0.0105(4) Uani 1 1 d . . . . .
C45 C 0.2365(2) 0.27783(9) 0.35890(8) 0.0110(4) Uani 1 1 d . . . . .
C46 C 0.3320(2) 0.32585(9) 0.35774(8) 0.0114(4) Uani 1 1 d . . . . .
C47 C 0.3567(2) 0.35109(9) 0.31234(8) 0.0109(4) Uani 1 1 d . . . . .
C48 C 0.2881(2) 0.32889(9) 0.26781(8) 0.0105(4) Uani 1 1 d . . . . .
S3 S 0.07049(6) 0.19350(2) 0.38630(2) 0.01219(10) Uani 1 1 d . . . . .
S4 S 0.51069(6) 0.41488(2) 0.38046(2) 0.01359(11) Uani 1 1 d . . . . .
O7 O -0.09732(15) 0.18524(6) 0.19650(5) 0.0124(3) Uani 1 1 d . . . . .
C49 C -0.0890(2) 0.20344(10) 0.14687(8) 0.0141(4) Uani 1 1 d . . . . .
H31 H 0.0069 0.1947 0.1380 0.017 Uiso 1 1 calc R U . . .
H32 H -0.1069 0.2471 0.1431 0.017 Uiso 1 1 calc R U . . .
C50 C -0.2026(2) 0.16786(10) 0.11453(8) 0.0164(4) Uani 1 1 d . . . . .
H33 H -0.1878 0.1248 0.1202 0.025 Uiso 1 1 calc R U . . .
H34 H -0.1950 0.1770 0.0808 0.025 Uiso 1 1 calc R U . . .
H35 H -0.2975 0.1792 0.1220 0.025 Uiso 1 1 calc R U . . .
O8 O -0.11966(16) 0.13916(7) 0.27811(5) 0.0145(3) Uani 1 1 d . . . . .
C51 C -0.1390(2) 0.10858(10) 0.32323(8) 0.0147(4) Uani 1 1 d . . . . .
H36 H -0.1718 0.1375 0.3463 0.018 Uiso 1 1 calc R U . . .
H37 H -0.0477 0.0910 0.3378 0.018 Uiso 1 1 calc R U . . .
C52 C -0.2505(2) 0.05901(10) 0.31160(8) 0.0151(4) Uani 1 1 d . . . . .
H38 H -0.3398 0.0769 0.2967 0.023 Uiso 1 1 calc R U . . .
H39 H -0.2668 0.0384 0.3413 0.023 Uiso 1 1 calc R U . . .
H40 H -0.2160 0.0301 0.2894 0.023 Uiso 1 1 calc R U . . .
O9 O 0.24838(17) 0.26210(7) 0.49261(5) 0.0155(3) Uani 1 1 d . . . . .
C53 C 0.1552(2) 0.21018(10) 0.49739(8) 0.0139(4) Uani 1 1 d . . . . .
H41 H 0.1911 0.1746 0.4814 0.017 Uiso 1 1 calc R U . . .
H42 H 0.0575 0.2190 0.4821 0.017 Uiso 1 1 calc R U . . .
C54 C 0.1544(2) 0.19767(10) 0.55147(8) 0.0169(4) Uani 1 1 d . . . . .
H43 H 0.2520 0.1903 0.5665 0.025 Uiso 1 1 calc R U . . .
H44 H 0.0956 0.1623 0.5556 0.025 Uiso 1 1 calc R U . . .
H45 H 0.1151 0.2325 0.5667 0.025 Uiso 1 1 calc R U . . .
O10 O 0.42544(16) 0.34948(7) 0.49040(5) 0.0152(3) Uani 1 1 d . . . . .
C55 C 0.5174(2) 0.40261(10) 0.49323(8) 0.0158(4) Uani 1 1 d . . . . .
H46 H 0.4658 0.4371 0.4771 0.019 Uiso 1 1 calc R U . . .
H47 H 0.6032 0.3947 0.4773 0.019 Uiso 1 1 calc R U . . .
C56 C 0.5603(3) 0.41660(11) 0.54681(8) 0.0199(5) Uani 1 1 d . . . . .
H48 H 0.4761 0.4293 0.5613 0.030 Uiso 1 1 calc R U . . .
H49 H 0.6312 0.4489 0.5500 0.030 Uiso 1 1 calc R U . . .
H50 H 0.6009 0.3806 0.5632 0.030 Uiso 1 1 calc R U . . .
O11 O 0.57462(17) 0.47775(7) 0.27014(6) 0.0190(3) Uani 1 1 d . . . . .
C57 C 0.5904(3) 0.52186(10) 0.30972(8) 0.0191(5) Uani 1 1 d . . . . .
H51 H 0.6602 0.5528 0.3030 0.023 Uiso 1 1 calc R U . . .
H52 H 0.6283 0.5013 0.3399 0.023 Uiso 1 1 calc R U . . .
C58 C 0.4484(3) 0.55263(10) 0.31664(9) 0.0219(5) Uani 1 1 d . . . . .
H53 H 0.4152 0.5764 0.2881 0.033 Uiso 1 1 calc R U . . .
H54 H 0.4626 0.5790 0.3448 0.033 Uiso 1 1 calc R U . . .
H55 H 0.3772 0.5220 0.3215 0.033 Uiso 1 1 calc R U . . .
O12 O 0.46068(16) 0.43614(7) 0.18855(5) 0.0140(3) Uani 1 1 d . . . . .
C59 C 0.4002(2) 0.41805(10) 0.14050(8) 0.0172(5) Uani 1 1 d . . . . .
H56 H 0.2952 0.4221 0.1368 0.021 Uiso 1 1 calc R U . . .
H57 H 0.4243 0.3757 0.1346 0.021 Uiso 1 1 calc R U . . .
C60 C 0.4641(3) 0.45958(11) 0.10468(8) 0.0224(5) Uani 1 1 d . . . . .
H58 H 0.4377 0.5013 0.1104 0.034 Uiso 1 1 calc R U . . .
H59 H 0.4270 0.4481 0.0718 0.034 Uiso 1 1 calc R U . . .
H60 H 0.5680 0.4558 0.1091 0.034 Uiso 1 1 calc R U . . .
C61 C 0.4100(4) -0.05700(16) 0.13342(12) 0.0483(9) Uani 1 1 d . . . . .
H61 H 0.3881 -0.0644 0.1665 0.058 Uiso 1 1 calc R U . . .
H62 H 0.3327 -0.0750 0.1109 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.41663(10) 0.02226(4) 0.12300(3) 0.0500(2) Uani 1 1 d . . . . .
Cl2 Cl 0.57527(13) -0.09221(5) 0.12550(3) 0.0714(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
Sn1 C31 2.155(2) . ?
Sn1 C1 2.160(2) . ?
Sn1 C42 2.162(2) . ?
Sn1 C12 2.168(2) . ?
C1 C2 1.400(3) . ?
C1 C14 1.402(3) . ?
C2 O1 1.373(2) . ?
C2 C3 1.435(3) . ?
C3 O2 1.370(2) . ?
C3 C4 1.404(3) . ?
C4 C15 1.404(3) . ?
C4 S1 1.798(2) . ?
C5 C16 1.388(3) . ?
C5 C6 1.407(3) . ?
C5 S1 1.796(2) . ?
C6 O3 1.361(2) . ?
C6 C7 1.446(3) . ?
C7 O4 1.366(2) . ?
C7 C8 1.407(3) . ?
C8 C17 1.389(3) . ?
C8 S2 1.798(2) . ?
C9 C10 1.395(3) . ?
C9 C18 1.402(3) . ?
C9 S2 1.799(2) . ?
C10 O5 1.367(2) . ?
C10 C11 1.447(3) . ?
C11 O6 1.364(2) . ?
C11 C12 1.401(3) . ?
C12 C13 1.410(3) . ?
C13 C18 1.394(3) . ?
C13 C14 1.466(3) . ?
C14 C15 1.398(3) . ?
C15 C16 1.406(3) . ?
C16 C17 1.377(3) . ?
C17 C18 1.409(3) . ?
O1 C19 1.442(2) . ?
C19 C20 1.509(3) . ?
O2 C21 1.439(2) . ?
C21 C22 1.514(3) . ?
O3 C23 1.437(2) . ?
C23 C24 1.506(3) . ?
O4 C25 1.441(2) . ?
C25 C26 1.514(3) . ?
O5 C27 1.432(2) . ?
C27 C28 1.511(3) . ?
O6 C29 1.433(2) . ?
C29 C30 1.510(3) . ?
C31 C32 1.400(3) . ?
C31 C43 1.407(3) . ?
C32 O7 1.370(2) . ?
C32 C33 1.443(3) . ?
C33 O8 1.361(2) . ?
C33 C34 1.391(3) . ?
C34 C44 1.405(3) . ?
C34 S3 1.801(2) . ?
C35 C45 1.391(3) . ?
C35 C36 1.405(3) . ?
C35 S3 1.795(2) . ?
C36 O9 1.364(2) . ?
C36 C37 1.448(3) . ?
C37 O10 1.364(2) . ?
C37 C38 1.410(3) . ?
C38 C46 1.391(3) . ?
C38 S4 1.800(2) . ?
C39 C40 1.387(3) . ?
C39 C47 1.403(3) . ?
C39 S4 1.797(2) . ?
C40 O11 1.369(2) . ?
C40 C41 1.445(3) . ?
C41 O12 1.370(2) . ?
C41 C42 1.402(3) . ?
C42 C48 1.415(3) . ?
C43 C44 1.395(3) . ?
C43 C48 1.465(3) . ?
C44 C45 1.406(3) . ?
C45 C46 1.375(3) . ?
C46 C47 1.409(3) . ?
C47 C48 1.395(3) . ?
O7 C49 1.433(2) . ?
C49 C50 1.507(3) . ?
O8 C51 1.440(2) . ?
C51 C52 1.503(3) . ?
O9 C53 1.441(2) . ?
C53 C54 1.513(3) . ?
O10 C55 1.436(2) . ?
C55 C56 1.509(3) . ?
O11 C57 1.447(3) . ?
C57 C58 1.511(3) . ?
O12 C59 1.426(3) . ?
C59 C60 1.513(3) . ?
C61 Cl2 1.752(4) . ?
C61 Cl1 1.756(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 Sn1 C1 124.95(7) . . ?
C31 Sn1 C42 87.29(8) . . ?
C1 Sn1 C42 118.47(7) . . ?
C31 Sn1 C12 119.15(7) . . ?
C1 Sn1 C12 86.85(8) . . ?
C42 Sn1 C12 124.44(7) . . ?
C2 C1 C14 117.79(18) . . ?
C2 C1 Sn1 137.62(15) . . ?
C14 C1 Sn1 104.32(14) . . ?
O1 C2 C1 121.72(18) . . ?
O1 C2 C3 115.04(17) . . ?
C1 C2 C3 123.11(18) . . ?
O2 C3 C4 126.63(18) . . ?
O2 C3 C2 114.88(17) . . ?
C4 C3 C2 118.49(18) . . ?
C3 C4 C15 117.26(18) . . ?
C3 C4 S1 134.16(16) . . ?
C15 C4 S1 108.58(15) . . ?
C16 C5 C6 116.76(19) . . ?
C16 C5 S1 107.16(15) . . ?
C6 C5 S1 136.06(16) . . ?
O3 C6 C5 126.20(19) . . ?
O3 C6 C7 113.28(17) . . ?
C5 C6 C7 120.52(19) . . ?
O4 C7 C8 126.44(18) . . ?
O4 C7 C6 113.00(17) . . ?
C8 C7 C6 120.55(18) . . ?
C17 C8 C7 116.83(18) . . ?
C17 C8 S2 107.15(15) . . ?
C7 C8 S2 135.98(16) . . ?
C10 C9 C18 117.45(18) . . ?
C10 C9 S2 133.90(16) . . ?
C18 C9 S2 108.64(15) . . ?
O5 C10 C9 127.39(18) . . ?
O5 C10 C11 113.78(17) . . ?
C9 C10 C11 118.82(18) . . ?
O6 C11 C12 125.43(18) . . ?
O6 C11 C10 111.47(17) . . ?
C12 C11 C10 123.09(19) . . ?
C11 C12 C13 116.56(18) . . ?
C11 C12 Sn1 139.49(15) . . ?
C13 C12 Sn1 103.95(13) . . ?
C18 C13 C12 120.20(18) . . ?
C18 C13 C14 117.45(18) . . ?
C12 C13 C14 122.33(18) . . ?
C15 C14 C1 118.93(18) . . ?
C15 C14 C13 118.47(18) . . ?
C1 C14 C13 122.54(18) . . ?
C14 C15 C4 124.38(19) . . ?
C14 C15 C16 121.98(19) . . ?
C4 C15 C16 113.60(18) . . ?
C17 C16 C5 122.79(19) . . ?
C17 C16 C15 119.63(19) . . ?
C5 C16 C15 117.51(19) . . ?
C16 C17 C8 122.51(19) . . ?
C16 C17 C18 119.92(19) . . ?
C8 C17 C18 117.45(19) . . ?
C13 C18 C9 123.86(19) . . ?
C13 C18 C17 122.47(19) . . ?
C9 C18 C17 113.63(18) . . ?
C5 S1 C4 93.15(10) . . ?
C8 S2 C9 93.12(10) . . ?
C2 O1 C19 117.81(16) . . ?
O1 C19 C20 108.48(18) . . ?
C3 O2 C21 117.78(16) . . ?
O2 C21 C22 108.32(17) . . ?
C6 O3 C23 117.06(16) . . ?
O3 C23 C24 107.09(17) . . ?
C7 O4 C25 117.29(16) . . ?
O4 C25 C26 107.24(17) . . ?
C10 O5 C27 118.50(16) . . ?
O5 C27 C28 107.72(17) . . ?
C11 O6 C29 118.60(16) . . ?
O6 C29 C30 107.76(17) . . ?
C32 C31 C43 116.96(18) . . ?
C32 C31 Sn1 139.01(15) . . ?
C43 C31 Sn1 103.98(13) . . ?
O7 C32 C31 125.48(18) . . ?
O7 C32 C33 111.55(17) . . ?
C31 C32 C33 122.95(18) . . ?
O8 C33 C34 127.54(18) . . ?
O8 C33 C32 113.59(17) . . ?
C34 C33 C32 118.84(18) . . ?
C33 C34 C44 117.55(18) . . ?
C33 C34 S3 133.78(16) . . ?
C44 C34 S3 108.64(15) . . ?
C45 C35 C36 116.92(19) . . ?
C45 C35 S3 106.94(15) . . ?
C36 C35 S3 136.10(16) . . ?
O9 C36 C35 126.30(19) . . ?
O9 C36 C37 113.19(18) . . ?
C35 C36 C37 120.51(18) . . ?
O10 C37 C38 126.26(19) . . ?
O10 C37 C36 113.16(18) . . ?
C38 C37 C36 120.58(19) . . ?
C46 C38 C37 116.52(19) . . ?
C46 C38 S4 107.17(15) . . ?
C37 C38 S4 136.29(17) . . ?
C40 C39 C47 117.81(19) . . ?
C40 C39 S4 133.36(17) . . ?
C47 C39 S4 108.82(15) . . ?
O11 C40 C39 126.81(19) . . ?
O11 C40 C41 114.55(18) . . ?
C39 C40 C41 118.61(18) . . ?
O12 C41 C42 124.73(18) . . ?
O12 C41 C40 112.03(17) . . ?
C42 C41 C40 123.24(18) . . ?
C41 C42 C48 116.71(18) . . ?
C41 C42 Sn1 139.45(15) . . ?
C48 C42 Sn1 103.68(13) . . ?
C44 C43 C31 119.91(18) . . ?
C44 C43 C48 117.45(18) . . ?
C31 C43 C48 122.59(18) . . ?
C43 C44 C34 123.72(19) . . ?
C43 C44 C45 122.86(19) . . ?
C34 C44 C45 113.34(18) . . ?
C46 C45 C35 122.51(19) . . ?
C46 C45 C44 119.53(19) . . ?
C35 C45 C44 117.83(19) . . ?
C45 C46 C38 122.95(19) . . ?
C45 C46 C47 119.63(19) . . ?
C38 C46 C47 117.34(19) . . ?
C48 C47 C39 123.98(19) . . ?
C48 C47 C46 122.40(19) . . ?
C39 C47 C46 113.60(19) . . ?
C47 C48 C42 119.58(18) . . ?
C47 C48 C43 118.04(18) . . ?
C42 C48 C43 122.34(19) . . ?
C35 S3 C34 93.19(10) . . ?
C39 S4 C38 93.04(10) . . ?
C32 O7 C49 118.61(15) . . ?
O7 C49 C50 107.65(16) . . ?
C33 O8 C51 117.43(16) . . ?
O8 C51 C52 107.82(17) . . ?
C36 O9 C53 116.94(16) . . ?
O9 C53 C54 107.92(17) . . ?
C37 O10 C55 117.57(16) . . ?
O10 C55 C56 107.41(17) . . ?
C40 O11 C57 117.65(16) . . ?
O11 C57 C58 112.48(19) . . ?
C41 O12 C59 117.81(16) . . ?
O12 C59 C60 107.28(17) . . ?
Cl2 C61 Cl1 111.26(17) . . ?

_refine_diff_density_max         1.114
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.077

