#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:21:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179687 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/09/7000937.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7000937
loop_
_publ_author_name
'Ren, Zhi-Gang'
'Yang, Jun-Yi'
'Song, Ying-Lin'
'Li, Ni-Ya'
'Li, Hong-Xi'
'Chen, Yang'
'Zhang, Yong'
'Lang, Jian-Ping'
_publ_section_title
;
 From trans-[(η5-C5Me5)2Mo2S2(μ-S)2] to
 [(η5-C5Me5)2Mo2(μ3-S)4(CuMeCN)2]2+ to
 [(η5-C5Me5)2Mo2(μ3-S)4Cu2]-based polymeric and dimeric clusters:
 syntheses, structures and enhanced third-order non-linear optical
 performances
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2578
_journal_page_last               2587
_journal_paper_doi               10.1039/b819240e
_journal_year                    2009
_chemical_formula_moiety
'C96 H116 Cu4 Mo4 P4 S8, 2(C2 H3 N), 4(Cl O4)'
_chemical_formula_sum            'C100 H122 Cl4 Cu4 Mo4 N2 O16 P4 S8'
_chemical_formula_weight         2768.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.667(3)
_cell_length_b                   25.855(5)
_cell_length_c                   26.805(5)
_cell_measurement_reflns_used    44957
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.9999
_cell_volume                     11473(4)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC,2004)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            128327
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  0.7237
_exptl_absorpt_correction_T_min  0.4658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.820
_refine_diff_density_min         -2.799
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         26273
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1300P)²+9.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2394
_refine_ls_wR_factor_ref         0.2584
_reflns_number_gt                20692
_reflns_number_total             26273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819240e.txt
_cod_data_source_block           82MeCN
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7000937
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.04051(4) 0.99926(2) 0.32264(2) 0.03514(16) Uani 1 1 d . . .
Mo2 Mo 1.05503(3) 0.96170(2) 0.22345(2) 0.03165(15) Uani 1 1 d . . .
Mo3 Mo 0.55827(3) 0.76027(2) 0.50153(2) 0.03019(15) Uani 1 1 d . . .
Mo4 Mo 0.49029(3) 0.68305(2) 0.43231(2) 0.02958(15) Uani 1 1 d . . .
Cu1 Cu 1.02339(5) 0.89516(3) 0.29907(3) 0.0353(2) Uani 1 1 d . . .
Cu2 Cu 0.90523(5) 0.97028(4) 0.25773(4) 0.0408(2) Uani 1 1 d . . .
Cu3 Cu 0.65572(5) 0.69750(3) 0.45041(3) 0.03215(19) Uani 1 1 d . . .
Cu4 Cu 0.54579(5) 0.77765(3) 0.39959(3) 0.0352(2) Uani 1 1 d . . .
S1 S 0.94073(12) 0.94973(7) 0.34392(7) 0.0393(4) Uani 1 1 d . . .
S2 S 0.96032(11) 0.90022(7) 0.21630(7) 0.0370(4) Uani 1 1 d . . .
S3 S 1.13642(10) 0.94215(7) 0.29740(6) 0.0358(4) Uani 1 1 d . . .
S4 S 0.99002(12) 1.03693(7) 0.24592(7) 0.0393(4) Uani 1 1 d . . .
S5 S 0.65789(10) 0.78899(6) 0.45971(7) 0.0336(4) Uani 1 1 d . . .
S6 S 0.57283(11) 0.69124(7) 0.37293(6) 0.0353(4) Uani 1 1 d . . .
S7 S 0.57421(10) 0.67073(7) 0.50682(6) 0.0317(3) Uani 1 1 d . . .
S8 S 0.44116(10) 0.76619(7) 0.44504(7) 0.0345(4) Uani 1 1 d . . .
P1 P 1.02899(11) 0.82101(7) 0.34046(7) 0.0318(4) Uani 1 1 d . . .
P2 P 0.77764(10) 0.66218(6) 0.46317(7) 0.0300(4) Uani 1 1 d . . .
P3 P 0.77236(11) 0.96987(8) 0.23631(7) 0.0384(4) Uani 1 1 d . . .
P4 P 0.52278(11) 0.82727(7) 0.33224(7) 0.0349(4) Uani 1 1 d . . .
N1 N 1.1857(11) 0.7972(5) 0.6181(4) 0.140(6) Uani 1 1 d . . .
N2 N 1.3506(15) 0.9741(8) 0.5055(7) 0.195(10) Uani 1 1 d . . .
C1 C 1.1482(3) 1.03173(19) 0.37894(16) 0.059(2) Uani 1 1 d G . .
C2 C 1.0901(3) 1.01435(16) 0.40905(15) 0.0413(16) Uani 1 1 d G . .
C3 C 1.0209(3) 1.04530(16) 0.39868(15) 0.054(2) Uani 1 1 d G . .
C4 C 1.0362(3) 1.08180(17) 0.36214(17) 0.079(4) Uani 1 1 d G . .
C5 C 1.1149(3) 1.0734(2) 0.34995(18) 0.086(4) Uani 1 1 d G . .
C6 C 1.2308(4) 1.0097(3) 0.3779(3) 0.0879(16) Uani 1 1 d G . .
H6A H 1.2397 0.9820 0.4028 0.132 Uiso 1 1 calc R . .
H6B H 1.2712 1.0370 0.3858 0.132 Uiso 1 1 calc R . .
H6C H 1.2359 0.9958 0.3444 0.132 Uiso 1 1 calc R . .
C7 C 1.1001(4) 0.9707(3) 0.4457(2) 0.0879(16) Uani 1 1 d G . .
H7A H 1.1332 0.9435 0.4327 0.132 Uiso 1 1 calc R . .
H7B H 1.0469 0.9565 0.4504 0.132 Uiso 1 1 calc R . .
H7C H 1.1267 0.9832 0.4779 0.132 Uiso 1 1 calc R . .
C8 C 0.9444(4) 1.0403(3) 0.4223(3) 0.0879(16) Uani 1 1 d G . .
H8A H 0.9353 1.0038 0.4301 0.132 Uiso 1 1 calc R . .
H8B H 0.8991 1.0531 0.3990 0.132 Uiso 1 1 calc R . .
H8C H 0.9486 1.0606 0.4534 0.132 Uiso 1 1 calc R . .
C9 C 0.9790(5) 1.1224(3) 0.3401(3) 0.0879(16) Uani 1 1 d G . .
H9A H 1.0021 1.1400 0.3127 0.132 Uiso 1 1 calc R . .
H9B H 0.9697 1.1476 0.3661 0.132 Uiso 1 1 calc R . .
H9C H 0.9276 1.1063 0.3271 0.132 Uiso 1 1 calc R . .
C10 C 1.1558(6) 1.1066(4) 0.3132(3) 0.0879(16) Uani 1 1 d GU . .
H10A H 1.1223 1.1070 0.2806 0.132 Uiso 1 1 calc R . .
H10B H 1.2089 1.0920 0.3091 0.132 Uiso 1 1 calc R . .
H10C H 1.1623 1.1419 0.3262 0.132 Uiso 1 1 calc R . .
C11 C 1.1596(3) 0.93572(17) 0.17857(15) 0.064(3) Uani 1 1 d G . .
C12 C 1.1674(2) 0.98993(17) 0.18665(14) 0.065(3) Uani 1 1 d G . .
C13 C 1.1007(3) 1.01216(15) 0.15931(13) 0.061(3) Uani 1 1 d G . .
C14 C 1.0513(3) 0.97232(17) 0.13568(15) 0.052(2) Uani 1 1 d G . .
C15 C 1.0909(3) 0.92577(18) 0.14673(15) 0.060(2) Uani 1 1 d G . .
C16 C 1.2235(4) 0.8969(2) 0.1969(2) 0.104(2) Uani 1 1 d G . .
H16A H 1.2422 0.9037 0.2324 0.157 Uiso 1 1 calc R . .
H16B H 1.2691 0.9000 0.1771 0.157 Uiso 1 1 calc R . .
H16C H 1.2009 0.8620 0.1934 0.157 Uiso 1 1 calc R . .
C17 C 1.2383(3) 1.0176(2) 0.2140(2) 0.104(2) Uani 1 1 d G . .
H17A H 1.2697 1.0341 0.1896 0.157 Uiso 1 1 calc R . .
H17B H 1.2725 0.9927 0.2342 0.157 Uiso 1 1 calc R . .
H17C H 1.2192 1.0440 0.2359 0.157 Uiso 1 1 calc R . .
C18 C 1.0840(4) 1.0680(2) 0.1510(2) 0.104(2) Uani 1 1 d G . .
H18A H 1.0994 1.0870 0.1823 0.157 Uiso 1 1 calc R . .
H18B H 1.0262 1.0730 0.1404 0.157 Uiso 1 1 calc R . .
H18C H 1.1153 1.0810 0.1249 0.157 Uiso 1 1 calc R . .
C19 C 0.9765(4) 0.9783(2) 0.1002(2) 0.104(2) Uani 1 1 d G . .
H19A H 0.9904 0.9783 0.0656 0.157 Uiso 1 1 calc R . .
H19B H 0.9502 1.0111 0.1069 0.157 Uiso 1 1 calc R . .
H19C H 0.9397 0.9496 0.1046 0.157 Uiso 1 1 calc R . .
C20 C 1.0628(4) 0.8761(2) 0.1229(2) 0.104(2) Uani 1 1 d G . .
H20A H 1.0946 0.8476 0.1391 0.157 Uiso 1 1 calc R . .
H20B H 1.0696 0.8770 0.0871 0.157 Uiso 1 1 calc R . .
H20C H 1.0056 0.8710 0.1268 0.157 Uiso 1 1 calc R . .
C21 C 0.4996(2) 0.82388(15) 0.55156(15) 0.054(2) Uani 1 1 d G . .
C22 C 0.4957(2) 0.77493(17) 0.57526(15) 0.057(2) Uani 1 1 d G . .
C23 C 0.5760(3) 0.75839(15) 0.59078(14) 0.053(2) Uani 1 1 d G . .
C24 C 0.6295(2) 0.79714(14) 0.57667(13) 0.0462(19) Uani 1 1 d G . .
C25 C 0.5823(2) 0.83762(13) 0.55243(14) 0.0434(17) Uani 1 1 d G . .
C26 C 0.4282(3) 0.8557(2) 0.5293(2) 0.084(4) Uani 1 1 d G . .
H26A H 0.3830 0.8328 0.5181 0.126 Uiso 1 1 calc R . .
H26B H 0.4433 0.8755 0.5007 0.126 Uiso 1 1 calc R . .
H26C H 0.4122 0.8796 0.5548 0.126 Uiso 1 1 calc R . .
C27 C 0.4196(4) 0.7456(3) 0.5827(2) 0.109(5) Uani 1 1 d G . .
H27A H 0.3907 0.7637 0.6073 0.163 Uiso 1 1 calc R . .
H27B H 0.4337 0.7107 0.5949 0.163 Uiso 1 1 calc R . .
H27C H 0.3849 0.7434 0.5506 0.163 Uiso 1 1 calc R . .
C28 C 0.6003(4) 0.7084(2) 0.6176(2) 0.097(4) Uani 1 1 d G . .
H28A H 0.5633 0.6808 0.6047 0.146 Uiso 1 1 calc R . .
H28B H 0.5979 0.7127 0.6537 0.146 Uiso 1 1 calc R . .
H28C H 0.6555 0.6993 0.6117 0.146 Uiso 1 1 calc R . .
C29 C 0.7207(3) 0.7956(2) 0.5858(2) 0.061(2) Uani 1 1 d G . .
H29A H 0.7433 0.8166 0.5604 0.091 Uiso 1 1 calc R . .
H29B H 0.7392 0.7598 0.5836 0.091 Uiso 1 1 calc R . .
H29C H 0.7386 0.8094 0.6193 0.091 Uiso 1 1 calc R . .
C30 C 0.6143(3) 0.88663(19) 0.5313(2) 0.066(3) Uani 1 1 d G . .
H30A H 0.6190 0.9136 0.5572 0.099 Uiso 1 1 calc R . .
H30B H 0.5771 0.8982 0.5024 0.099 Uiso 1 1 calc R . .
H30C H 0.6676 0.8799 0.5205 0.099 Uiso 1 1 calc R . .
C31 C 0.3866(2) 0.62961(13) 0.45742(13) 0.0462(19) Uani 1 1 d G . .
C32 C 0.4449(2) 0.59592(12) 0.44093(13) 0.0416(18) Uani 1 1 d G . .
C33 C 0.4459(2) 0.60362(12) 0.38878(13) 0.0436(18) Uani 1 1 d G . .
C34 C 0.3882(2) 0.64210(13) 0.37304(12) 0.0402(17) Uani 1 1 d G . .
C35 C 0.35149(19) 0.65816(13) 0.41546(13) 0.0454(19) Uani 1 1 d G . .
C36 C 0.3655(3) 0.6343(2) 0.51028(18) 0.059(2) Uani 1 1 d G . .
H36A H 0.4131 0.6262 0.5340 0.089 Uiso 1 1 calc R . .
H36B H 0.3219 0.6100 0.5152 0.089 Uiso 1 1 calc R . .
H36C H 0.3477 0.6697 0.5161 0.089 Uiso 1 1 calc R . .
C37 C 0.4968(3) 0.55846(18) 0.47318(19) 0.060(3) Uani 1 1 d G . .
H37A H 0.4829 0.5230 0.4625 0.090 Uiso 1 1 calc R . .
H37B H 0.4875 0.5629 0.5084 0.090 Uiso 1 1 calc R . .
H37C H 0.5538 0.5650 0.4697 0.090 Uiso 1 1 calc R . .
C38 C 0.4990(3) 0.5758(2) 0.35586(18) 0.068(3) Uani 1 1 d G . .
H38A H 0.5392 0.5552 0.3768 0.102 Uiso 1 1 calc R . .
H38B H 0.5266 0.6012 0.3366 0.102 Uiso 1 1 calc R . .
H38C H 0.4659 0.5530 0.3327 0.102 Uiso 1 1 calc R . .
C39 C 0.3691(3) 0.6624(2) 0.32044(17) 0.059(2) Uani 1 1 d G . .
H39A H 0.3296 0.6396 0.3015 0.089 Uiso 1 1 calc R . .
H39B H 0.4186 0.6634 0.3040 0.089 Uiso 1 1 calc R . .
H39C H 0.3467 0.6973 0.3215 0.089 Uiso 1 1 calc R . .
C40 C 0.2866(3) 0.6985(2) 0.41588(19) 0.065(3) Uani 1 1 d G . .
H40A H 0.2855 0.7200 0.3857 0.097 Uiso 1 1 calc R . .
H40B H 0.2979 0.7202 0.4458 0.097 Uiso 1 1 calc R . .
H40C H 0.2341 0.6815 0.4164 0.097 Uiso 1 1 calc R . .
C41 C 0.9312(4) 0.8015(3) 0.3581(3) 0.0359(15) Uani 1 1 d . . .
H41A H 0.9150 0.8266 0.3830 0.043 Uiso 1 1 calc R . .
H41B H 0.8909 0.8038 0.3280 0.043 Uiso 1 1 calc R . .
C42 C 0.9274(4) 0.7478(3) 0.3800(3) 0.0420(17) Uani 1 1 d . . .
H42A H 0.9750 0.7425 0.4052 0.050 Uiso 1 1 calc R . .
H42B H 0.9306 0.7221 0.3528 0.050 Uiso 1 1 calc R . .
C43 C 0.8499(4) 0.7378(3) 0.4049(3) 0.0364(15) Uani 1 1 d . . .
H43A H 0.8492 0.7602 0.4348 0.044 Uiso 1 1 calc R . .
H43B H 0.8017 0.7458 0.3811 0.044 Uiso 1 1 calc R . .
C44 C 0.8492(4) 0.6811(3) 0.4203(3) 0.0368(15) Uani 1 1 d . . .
H44A H 0.9041 0.6719 0.4360 0.044 Uiso 1 1 calc R . .
H44B H 0.8382 0.6600 0.3894 0.044 Uiso 1 1 calc R . .
C45 C 1.0960(3) 0.8272(2) 0.39900(14) 0.0384(16) Uani 1 1 d G . .
C46 C 1.1777(3) 0.8349(2) 0.39572(16) 0.0476(19) Uani 1 1 d G . .
H46 H 1.1978 0.8335 0.3640 0.057 Uiso 1 1 calc R . .
C47 C 1.2302(2) 0.8446(2) 0.4389(2) 0.061(2) Uani 1 1 d G . .
H47 H 1.2860 0.8499 0.4366 0.073 Uiso 1 1 calc R . .
C48 C 1.2008(3) 0.8466(2) 0.48533(17) 0.063(3) Uani 1 1 d G . .
H48 H 1.2367 0.8533 0.5148 0.076 Uiso 1 1 calc R . .
C49 C 1.1191(3) 0.8389(2) 0.48861(14) 0.060(2) Uani 1 1 d G . .
H49 H 1.0990 0.8403 0.5203 0.072 Uiso 1 1 calc R . .
C50 C 1.0666(2) 0.8292(2) 0.44544(18) 0.0478(19) Uani 1 1 d G . .
H50 H 1.0108 0.8239 0.4477 0.057 Uiso 1 1 calc R . .
C51 C 1.0684(3) 0.76712(16) 0.30736(18) 0.0360(15) Uani 1 1 d G . .
C52 C 1.0672(4) 0.77011(18) 0.25550(18) 0.054(2) Uani 1 1 d G . .
H52 H 1.0457 0.7999 0.2380 0.065 Uiso 1 1 calc R . .
C53 C 1.0976(4) 0.7296(2) 0.22928(15) 0.074(3) Uani 1 1 d G . .
H53 H 1.0968 0.7316 0.1938 0.088 Uiso 1 1 calc R . .
C54 C 1.1292(4) 0.6860(2) 0.2549(2) 0.075(3) Uani 1 1 d G . .
H54 H 1.1500 0.6583 0.2370 0.089 Uiso 1 1 calc R . .
C55 C 1.1304(4) 0.68304(17) 0.3068(2) 0.054(2) Uani 1 1 d G . .
H55 H 1.1519 0.6533 0.3243 0.065 Uiso 1 1 calc R . .
C56 C 1.1000(3) 0.72358(18) 0.33299(15) 0.0454(18) Uani 1 1 d G . .
H56 H 1.1008 0.7215 0.3684 0.055 Uiso 1 1 calc R . .
C57 C 0.8251(3) 0.67688(19) 0.52640(14) 0.0344(14) Uani 1 1 d G . .
C58 C 0.7952(3) 0.6529(2) 0.56687(19) 0.052(2) Uani 1 1 d G . .
H58 H 0.7541 0.6275 0.5612 0.062 Uiso 1 1 calc R . .
C59 C 0.8256(3) 0.6662(2) 0.61567(16) 0.063(3) Uani 1 1 d G . .
H59 H 0.8052 0.6498 0.6433 0.076 Uiso 1 1 calc R . .
C60 C 0.8859(4) 0.7034(2) 0.62400(15) 0.059(2) Uani 1 1 d G . .
H60 H 0.9067 0.7125 0.6573 0.071 Uiso 1 1 calc R . .
C61 C 0.9157(3) 0.7274(2) 0.5835(2) 0.068(3) Uani 1 1 d G . .
H61 H 0.9569 0.7528 0.5892 0.082 Uiso 1 1 calc R . .
C62 C 0.8853(3) 0.7141(2) 0.53473(18) 0.053(2) Uani 1 1 d G . .
H62 H 0.9057 0.7305 0.5071 0.063 Uiso 1 1 calc R . .
C63 C 0.7771(3) 0.59180(12) 0.45808(18) 0.0311(14) Uani 1 1 d G . .
C64 C 0.8416(2) 0.56205(16) 0.47943(18) 0.0421(17) Uani 1 1 d G . .
H64 H 0.8853 0.5780 0.4996 0.050 Uiso 1 1 calc R . .
C65 C 0.8420(3) 0.50896(15) 0.47127(19) 0.0422(17) Uani 1 1 d G . .
H65 H 0.8861 0.4886 0.4859 0.051 Uiso 1 1 calc R . .
C66 C 0.7781(3) 0.48563(12) 0.44176(19) 0.0441(18) Uani 1 1 d G . .
H66 H 0.7784 0.4494 0.4362 0.053 Uiso 1 1 calc R . .
C67 C 0.7136(3) 0.51539(16) 0.42041(19) 0.051(2) Uani 1 1 d G . .
H67 H 0.6698 0.4994 0.4002 0.061 Uiso 1 1 calc R . .
C68 C 0.7131(2) 0.56848(16) 0.42856(18) 0.0437(17) Uani 1 1 d G . .
H68 H 0.6690 0.5888 0.4140 0.052 Uiso 1 1 calc R . .
C69 C 0.7213(5) 0.9106(3) 0.2497(3) 0.0476(19) Uani 1 1 d . . .
H69A H 0.6628 0.9148 0.2388 0.057 Uiso 1 1 calc R . .
H69B H 0.7413 0.8824 0.2294 0.057 Uiso 1 1 calc R . .
C70 C 0.7323(8) 0.8946(6) 0.3044(4) 0.095(3) Uani 1 1 d . . .
H70A H 0.7746 0.8675 0.3083 0.114 Uiso 1 1 calc R . .
H70B H 0.7541 0.9249 0.3242 0.114 Uiso 1 1 calc R . .
C71 C 0.6697(8) 0.8771(6) 0.3257(4) 0.095(3) Uani 1 1 d . . .
H71A H 0.6372 0.9074 0.3335 0.114 Uiso 1 1 calc R . .
H71B H 0.6911 0.8613 0.3582 0.114 Uiso 1 1 calc R . .
C72 C 0.6091(5) 0.8362(4) 0.2970(4) 0.058(2) Uani 1 1 d . . .
H72A H 0.6371 0.8028 0.2939 0.069 Uiso 1 1 calc R . .
H72B H 0.5904 0.8490 0.2628 0.069 Uiso 1 1 calc R . .
C73 C 0.7206(3) 1.0187(2) 0.2688(2) 0.0476(19) Uani 1 1 d G . .
C74 C 0.7670(3) 1.0537(2) 0.2992(3) 0.063(2) Uani 1 1 d G . .
H74 H 0.8243 1.0514 0.3025 0.075 Uiso 1 1 calc R . .
C75 C 0.7297(5) 1.0920(2) 0.3246(3) 0.086(3) Uani 1 1 d G . .
H75 H 0.7614 1.1159 0.3453 0.103 Uiso 1 1 calc R . .
C76 C 0.6459(5) 1.0954(2) 0.3197(3) 0.079(3) Uani 1 1 d G . .
H76 H 0.6204 1.1215 0.3371 0.095 Uiso 1 1 calc R . .
C77 C 0.5995(3) 1.0604(3) 0.2894(3) 0.075(3) Uani 1 1 d G . .
H77 H 0.5422 1.0627 0.2861 0.090 Uiso 1 1 calc R . .
C78 C 0.6368(3) 1.0221(2) 0.2640(2) 0.063(2) Uani 1 1 d G . .
H78 H 0.6050 0.9982 0.2432 0.076 Uiso 1 1 calc R . .
C79 C 0.7439(3) 0.9833(2) 0.16978(14) 0.0386(16) Uani 1 1 d G . .
C80 C 0.6867(3) 0.95391(19) 0.14038(18) 0.0494(19) Uani 1 1 d G . .
H80 H 0.6600 0.9263 0.1550 0.059 Uiso 1 1 calc R . .
C81 C 0.6686(3) 0.9649(2) 0.08957(17) 0.061(2) Uani 1 1 d G . .
H81 H 0.6296 0.9449 0.0695 0.073 Uiso 1 1 calc R . .
C82 C 0.7077(4) 1.0054(3) 0.06816(14) 0.066(3) Uani 1 1 d G . .
H82 H 0.6954 1.0129 0.0334 0.079 Uiso 1 1 calc R . .
C83 C 0.7649(4) 1.0348(2) 0.0976(2) 0.074(3) Uani 1 1 d G . .
H83 H 0.7916 1.0624 0.0829 0.089 Uiso 1 1 calc R . .
C84 C 0.7829(3) 1.0237(2) 0.1484(2) 0.060(2) Uani 1 1 d G . .
H84 H 0.8220 1.0438 0.1685 0.072 Uiso 1 1 calc R . .
C85 C 0.4861(4) 0.89151(16) 0.3433(2) 0.052(2) Uani 1 1 d G . .
C86 C 0.4612(4) 0.9243(2) 0.30340(17) 0.056(2) Uani 1 1 d G . .
H86 H 0.4599 0.9122 0.2698 0.067 Uiso 1 1 calc R . .
C87 C 0.4380(4) 0.9747(2) 0.3126(2) 0.069(3) Uani 1 1 d G . .
H87 H 0.4210 0.9971 0.2853 0.082 Uiso 1 1 calc R . .
C88 C 0.4399(5) 0.99238(18) 0.3617(3) 0.084(4) Uani 1 1 d G . .
H88 H 0.4240 1.0268 0.3680 0.101 Uiso 1 1 calc R . .
C89 C 0.4648(5) 0.9596(2) 0.4016(2) 0.094(4) Uani 1 1 d G . .
H89 H 0.4661 0.9717 0.4351 0.113 Uiso 1 1 calc R . .
C90 C 0.4880(5) 0.9092(2) 0.39239(18) 0.073(3) Uani 1 1 d G . .
H90 H 0.5050 0.8868 0.4197 0.088 Uiso 1 1 calc R . .
C91 C 0.4442(3) 0.7987(2) 0.2886(2) 0.0447(18) Uani 1 1 d G . .
C92 C 0.4635(4) 0.7660(3) 0.2506(2) 0.079(3) Uani 1 1 d G . .
H92 H 0.5184 0.7599 0.2462 0.095 Uiso 1 1 calc R . .
C93 C 0.4024(7) 0.7423(3) 0.2190(2) 0.111(6) Uani 1 1 d G . .
H93 H 0.4156 0.7200 0.1930 0.133 Uiso 1 1 calc R . .
C94 C 0.3220(6) 0.7512(3) 0.2255(3) 0.127(8) Uani 1 1 d G . .
H94 H 0.2802 0.7350 0.2039 0.152 Uiso 1 1 calc R . .
C95 C 0.3027(3) 0.7839(3) 0.2635(4) 0.110(6) Uani 1 1 d G . .
H95 H 0.2478 0.7900 0.2679 0.132 Uiso 1 1 calc R . .
C96 C 0.3638(4) 0.8076(2) 0.2951(3) 0.071(3) Uani 1 1 d G . .
H96 H 0.3506 0.8300 0.3211 0.085 Uiso 1 1 calc R . .
C97 C 1.1941(13) 0.7196(7) 0.5627(8) 0.162(9) Uani 1 1 d . . .
H97A H 1.2490 0.7177 0.5530 0.243 Uiso 1 1 calc R . .
H97B H 1.1553 0.7222 0.5324 0.243 Uiso 1 1 calc R . .
H97C H 1.1828 0.6885 0.5814 0.243 Uiso 1 1 calc R . .
C98 C 1.1873(8) 0.7642(5) 0.5934(5) 0.086(4) Uani 1 1 d . . .
C99 C 1.2872(12) 1.0216(8) 0.5770(7) 0.135(6) Uani 1 1 d . . .
H99A H 1.3279 1.0242 0.6063 0.203 Uiso 1 1 calc R . .
H99B H 1.2394 1.0036 0.5864 0.203 Uiso 1 1 calc R . .
H99C H 1.2718 1.0564 0.5648 0.203 Uiso 1 1 calc R . .
C100 C 1.3195(11) 0.9936(7) 0.5384(7) 0.111(5) Uani 1 1 d . . .
Cl1 Cl 1.08343(12) 0.63241(9) 0.46718(10) 0.0561(5) Uani 1 1 d . . .
O1 O 1.0614(6) 0.6843(3) 0.4730(5) 0.132(4) Uani 1 1 d . . .
O2 O 1.0248(5) 0.5969(4) 0.4801(4) 0.112(3) Uani 1 1 d . . .
O3 O 1.0893(5) 0.6269(4) 0.4153(3) 0.099(3) Uani 1 1 d . . .
O4 O 1.1593(4) 0.6218(3) 0.4945(3) 0.0687(19) Uani 1 1 d . . .
Cl2 Cl 1.45644(14) 0.58398(9) 0.65223(8) 0.0553(5) Uani 1 1 d . . .
O5 O 1.3966(6) 0.6227(5) 0.6412(4) 0.126(4) Uani 1 1 d . . .
O6 O 1.5220(5) 0.6050(4) 0.6840(3) 0.092(3) Uani 1 1 d . . .
O7 O 1.4811(5) 0.5653(4) 0.6062(3) 0.091(3) Uani 1 1 d . . .
O8 O 1.4225(8) 0.5439(4) 0.6766(3) 0.115(4) Uani 1 1 d . . .
Cl3 Cl 1.1338(2) 1.11690(12) 0.50858(16) 0.1021(10) Uani 1 1 d . . .
O9 O 1.0870(5) 1.1531(3) 0.4779(4) 0.1021(10) Uani 1 1 d . . .
O10 O 1.1712(5) 1.1404(3) 0.5524(4) 0.1021(10) Uani 1 1 d . . .
O11 O 1.1897(5) 1.0957(3) 0.4797(4) 0.1021(10) Uani 1 1 d . . .
O12 O 1.0783(5) 1.0796(3) 0.5198(4) 0.1021(10) Uani 1 1 d . . .
Cl4 Cl 0.5907(3) 0.85968(19) 0.69681(18) 0.0907(11) Uani 0.70 1 d PD . .
O13 O 0.6596(5) 0.8844(4) 0.6800(4) 0.0907(11) Uani 0.70 1 d PD . .
O14 O 0.5756(6) 0.8797(4) 0.7418(3) 0.0907(11) Uani 0.70 1 d PD . .
O15 O 0.6093(6) 0.8060(3) 0.7015(4) 0.0907(11) Uani 0.70 1 d PD . .
O16 O 0.5260(5) 0.8659(4) 0.6591(4) 0.0907(11) Uani 0.70 1 d PD . .
Cl4A Cl 0.7847(6) 0.7673(4) 0.7505(3) 0.089(3) Uani 0.30 1 d PD . .
O14A O 0.8127(12) 0.7222(7) 0.7402(6) 0.089(3) Uani 0.30 1 d PD . .
O13A O 0.7383(11) 0.7882(8) 0.7072(6) 0.089(3) Uani 0.30 1 d PD . .
O15A O 0.8469(11) 0.8034(7) 0.7617(6) 0.089(3) Uani 0.30 1 d PD . .
O16A O 0.7379(10) 0.7681(8) 0.7883(6) 0.089(3) Uani 0.30 1 d PD . .
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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S1 Mo1 S3 105.52(7) . . ?
S1 Mo1 S4 105.13(7) . . ?
S3 Mo1 S4 101.38(7) . . ?
S1 Mo1 Cu1 55.89(6) . . ?
S3 Mo1 Cu1 51.34(5) . . ?
S4 Mo1 Cu1 100.75(5) . . ?
S1 Mo1 Cu2 55.28(5) . . ?
S3 Mo1 Cu2 100.42(5) . . ?
S4 Mo1 Cu2 51.75(5) . . ?
Cu1 Mo1 Cu2 62.74(3) . . ?
S1 Mo1 Mo2 100.86(6) . . ?
S3 Mo1 Mo2 51.87(5) . . ?
S4 Mo1 Mo2 52.18(5) . . ?
Cu1 Mo1 Mo2 58.47(2) . . ?
Cu2 Mo1 Mo2 58.59(3) . . ?
S2 Mo2 S3 104.81(7) . . ?
S2 Mo2 S4 105.68(7) . . ?
S3 Mo2 S4 101.73(7) . . ?
C11 Mo2 S4 140.33(12) . . ?
C12 Mo2 S4 105.50(12) . . ?
S2 Mo2 Cu1 54.92(5) . . ?
S3 Mo2 Cu1 51.64(5) . . ?
C11 Mo2 Cu1 114.72(11) . . ?
C12 Mo2 Cu1 137.53(11) . . ?
S4 Mo2 Cu1 101.31(5) . . ?
C13 Mo2 Cu1 171.46(11) . . ?
C14 Mo2 Cu1 145.08(11) . . ?
C15 Mo2 Cu1 118.52(11) . . ?
S2 Mo2 Cu2 55.22(6) . . ?
S3 Mo2 Cu2 101.21(6) . . ?
S4 Mo2 Cu2 52.07(5) . . ?
Cu1 Mo2 Cu2 63.20(3) . . ?
S2 Mo2 Mo1 100.73(6) . . ?
S3 Mo2 Mo1 52.15(5) . . ?
S4 Mo2 Mo1 52.28(5) . . ?
Cu1 Mo2 Mo1 59.04(3) . . ?
Cu2 Mo2 Mo1 59.26(4) . . ?
S5 Mo3 S7 105.92(6) . . ?
S5 Mo3 S8 105.48(7) . . ?
S7 Mo3 S8 100.68(6) . . ?
S5 Mo3 Cu4 54.78(5) . . ?
S7 Mo3 Cu4 102.55(5) . . ?
S8 Mo3 Cu4 51.94(5) . . ?
S5 Mo3 Cu3 55.54(5) . . ?
S7 Mo3 Cu3 51.62(5) . . ?
S8 Mo3 Cu3 102.23(5) . . ?
Cu4 Mo3 Cu3 65.53(3) . . ?
S5 Mo3 Mo4 99.66(5) . . ?
S7 Mo3 Mo4 51.85(4) . . ?
S8 Mo3 Mo4 52.22(5) . . ?
Cu4 Mo3 Mo4 59.51(3) . . ?
Cu3 Mo3 Mo4 58.82(3) . . ?
S6 Mo4 S7 105.46(7) . . ?
S6 Mo4 S8 105.78(7) . . ?
S7 Mo4 S8 100.76(6) . . ?
S6 Mo4 Cu3 55.15(5) . . ?
S7 Mo4 Cu3 51.67(5) . . ?
S8 Mo4 Cu3 102.05(5) . . ?
C31 Mo4 Cu3 140.62(8) . . ?
C35 Mo4 Cu3 172.08(9) . . ?
C32 Mo4 Cu3 115.40(9) . . ?
C34 Mo4 Cu3 141.31(9) . . ?
C33 Mo4 Cu3 116.04(9) . . ?
S6 Mo4 Cu4 55.85(5) . . ?
S7 Mo4 Cu4 101.64(5) . . ?
S8 Mo4 Cu4 51.33(5) . . ?
Cu3 Mo4 Cu4 65.00(3) . . ?
S6 Mo4 Mo3 99.52(5) . . ?
S7 Mo4 Mo3 52.12(5) . . ?
S8 Mo4 Mo3 52.03(5) . . ?
Cu3 Mo4 Mo3 58.79(3) . . ?
Cu4 Mo4 Mo3 58.20(3) . . ?
P1 Cu1 S3 119.46(8) . . ?
P1 Cu1 S2 120.73(7) . . ?
S3 Cu1 S2 103.66(7) . . ?
P1 Cu1 S1 104.63(7) . . ?
S3 Cu1 S1 102.96(8) . . ?
S2 Cu1 S1 102.79(7) . . ?
P1 Cu1 Mo2 155.46(6) . . ?
S3 Cu1 Mo2 54.24(5) . . ?
S2 Cu1 Mo2 51.14(5) . . ?
S1 Cu1 Mo2 99.89(6) . . ?
P1 Cu1 Mo1 136.89(6) . . ?
S3 Cu1 Mo1 54.20(5) . . ?
S2 Cu1 Mo1 100.63(5) . . ?
S1 Cu1 Mo1 50.40(5) . . ?
Mo2 Cu1 Mo1 62.49(3) . . ?
P1 Cu1 Cu2 139.57(6) . . ?
S3 Cu1 Cu2 99.48(6) . . ?
S2 Cu1 Cu2 52.40(6) . . ?
S1 Cu1 Cu2 52.43(5) . . ?
Mo2 Cu1 Cu2 58.60(3) . . ?
Mo1 Cu1 Cu2 58.88(3) . . ?
P3 Cu2 S4 125.75(8) . . ?
P3 Cu2 S2 107.72(8) . . ?
S4 Cu2 S2 103.52(8) . . ?
P3 Cu2 S1 112.25(8) . . ?
S4 Cu2 S1 102.46(8) . . ?
S2 Cu2 S1 102.63(7) . . ?
P3 Cu2 Mo2 145.50(7) . . ?
S4 Cu2 Mo2 54.23(5) . . ?
S2 Cu2 Mo2 50.84(5) . . ?
S1 Cu2 Mo2 99.90(6) . . ?
P3 Cu2 Mo1 150.77(7) . . ?
S4 Cu2 Mo1 53.99(5) . . ?
S2 Cu2 Mo1 99.74(5) . . ?
S1 Cu2 Mo1 50.28(5) . . ?
Mo2 Cu2 Mo1 62.16(3) . . ?
P3 Cu2 Cu1 135.19(7) . . ?
S4 Cu2 Cu1 98.94(6) . . ?
S2 Cu2 Cu1 51.81(5) . . ?
S1 Cu2 Cu1 52.85(6) . . ?
Mo2 Cu2 Cu1 58.20(3) . . ?
Mo1 Cu2 Cu1 58.38(3) . . ?
P2 Cu3 S7 112.48(7) . . ?
P2 Cu3 S6 122.64(8) . . ?
S7 Cu3 S6 103.41(7) . . ?
P2 Cu3 S5 113.01(7) . . ?
S7 Cu3 S5 103.77(7) . . ?
S6 Cu3 S5 99.24(7) . . ?
P2 Cu3 Mo3 138.12(6) . . ?
S7 Cu3 Mo3 54.18(5) . . ?
S6 Cu3 Mo3 99.11(6) . . ?
S5 Cu3 Mo3 50.78(5) . . ?
P2 Cu3 Mo4 147.93(6) . . ?
S7 Cu3 Mo4 53.93(5) . . ?
S6 Cu3 Mo4 50.78(5) . . ?
S5 Cu3 Mo4 98.93(5) . . ?
Mo3 Cu3 Mo4 62.39(3) . . ?
P2 Cu3 Cu4 149.13(6) . . ?
S7 Cu3 Cu4 97.66(5) . . ?
S6 Cu3 Cu4 51.79(5) . . ?
S5 Cu3 Cu4 50.15(5) . . ?
Mo3 Cu3 Cu4 56.99(3) . . ?
Mo4 Cu3 Cu4 57.86(3) . . ?
P4 Cu4 S8 116.38(8) . . ?
P4 Cu4 S5 122.59(7) . . ?
S8 Cu4 S5 104.45(7) . . ?
P4 Cu4 S6 108.50(8) . . ?
S8 Cu4 S6 102.79(7) . . ?
S5 Cu4 S6 99.15(7) . . ?
P4 Cu4 Mo3 152.97(7) . . ?
S8 Cu4 Mo3 54.40(5) . . ?
S5 Cu4 Mo3 51.27(5) . . ?
S6 Cu4 Mo3 98.52(5) . . ?
P4 Cu4 Mo4 137.06(6) . . ?
S8 Cu4 Mo4 53.93(5) . . ?
S5 Cu4 Mo4 99.24(5) . . ?
S6 Cu4 Mo4 50.18(5) . . ?
Mo3 Cu4 Mo4 62.29(3) . . ?
P4 Cu4 Cu3 144.46(7) . . ?
S8 Cu4 Cu3 97.70(5) . . ?
S5 Cu4 Cu3 51.27(5) . . ?
S6 Cu4 Cu3 50.58(5) . . ?
Mo3 Cu4 Cu3 57.48(3) . . ?
Mo4 Cu4 Cu3 57.13(3) . . ?
Mo1 S1 Cu2 74.44(6) . . ?
Mo1 S1 Cu1 73.71(6) . . ?
Cu2 S1 Cu1 74.72(6) . . ?
Mo2 S2 Cu1 73.94(6) . . ?
Mo2 S2 Cu2 73.94(6) . . ?
Cu1 S2 Cu2 75.79(6) . . ?
Cu1 S3 Mo2 74.12(6) . . ?
Cu1 S3 Mo1 74.47(6) . . ?
Mo2 S3 Mo1 75.98(6) . . ?
Cu2 S4 Mo2 73.71(6) . . ?
Cu2 S4 Mo1 74.26(6) . . ?
Mo2 S4 Mo1 75.53(6) . . ?
Mo3 S5 Cu4 73.95(6) . . ?
Mo3 S5 Cu3 73.68(6) . . ?
Cu4 S5 Cu3 78.57(6) . . ?
Mo4 S6 Cu3 74.07(6) . . ?
Mo4 S6 Cu4 73.97(6) . . ?
Cu3 S6 Cu4 77.63(6) . . ?
Cu3 S7 Mo4 74.40(6) . . ?
Cu3 S7 Mo3 74.20(6) . . ?
Mo4 S7 Mo3 76.04(5) . . ?
Cu4 S8 Mo3 73.66(6) . . ?
Cu4 S8 Mo4 74.75(6) . . ?
Mo3 S8 Mo4 75.74(5) . . ?
C51 P1 C41 107.5(3) . . ?
C51 P1 C45 105.5(2) . . ?
C41 P1 C45 106.1(3) . . ?
C51 P1 Cu1 114.64(18) . . ?
C41 P1 Cu1 112.5(2) . . ?
C45 P1 Cu1 109.99(18) . . ?
C44 P2 C63 102.6(3) . . ?
C44 P2 C57 106.6(3) . . ?
C63 P2 C57 106.0(2) . . ?
C44 P2 Cu3 116.7(2) . . ?
C63 P2 Cu3 113.74(16) . . ?
C57 P2 Cu3 110.38(19) . . ?
C69 P3 C73 103.6(4) . . ?
C69 P3 C79 106.2(3) . . ?
C73 P3 C79 104.7(3) . . ?
C69 P3 Cu2 115.5(3) . . ?
C73 P3 Cu2 112.9(2) . . ?
C79 P3 Cu2 112.99(19) . . ?
C85 P4 C91 104.4(3) . . ?
C85 P4 C72 105.6(4) . . ?
C91 P4 C72 105.8(4) . . ?
C85 P4 Cu4 115.5(2) . . ?
C91 P4 Cu4 109.6(2) . . ?
C72 P4 Cu4 115.1(3) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 126.0 . . ?
C5 C1 C6 126.0 . . ?
C3 C2 C1 108.0 . . ?
C3 C2 C7 126.0 . . ?
C1 C2 C7 126.0 . . ?
C2 C3 C4 108.0 . . ?
C2 C3 C8 126.0 . . ?
C4 C3 C8 126.0 . . ?
C5 C4 C3 108.0 . . ?
C5 C4 C9 126.0 . . ?
C3 C4 C9 126.0 . . ?
C4 C5 C1 108.0 . . ?
C4 C5 C10 124.2(5) . . ?
C1 C5 C10 127.7(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 109.6 . . ?
C15 C11 C16 126.0 . . ?
C12 C11 C16 123.9 . . ?
C13 C12 C11 105.9 . . ?
C13 C12 C17 126.9 . . ?
C11 C12 C17 126.8 . . ?
C12 C13 C14 108.9 . . ?
C12 C13 C18 127.5 . . ?
C14 C13 C18 123.4 . . ?
C15 C14 C13 107.3 . . ?
C15 C14 C19 124.7 . . ?
C13 C14 C19 127.5 . . ?
C11 C15 C14 108.2 . . ?
C11 C15 C20 129.0 . . ?
C14 C15 C20 122.7 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C25 108.0 . . ?
C22 C21 C26 126.0 . . ?
C25 C21 C26 126.0 . . ?
C21 C22 C23 108.0 . . ?
C21 C22 C27 126.0 . . ?
C23 C22 C27 126.0 . . ?
C24 C23 C22 108.0 . . ?
C24 C23 C28 126.0 . . ?
C22 C23 C28 126.0 . . ?
C25 C24 C23 108.0 . . ?
C25 C24 C29 126.0 . . ?
C23 C24 C29 126.0 . . ?
C24 C25 C21 108.0 . . ?
C24 C25 C30 126.0 . . ?
C21 C25 C30 126.0 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C31 C32 108.0 . . ?
C35 C31 C36 126.0 . . ?
C32 C31 C36 126.0 . . ?
C33 C32 C31 108.0 . . ?
C33 C32 C37 126.0 . . ?
C31 C32 C37 126.0 . . ?
C32 C33 C34 108.0 . . ?
C32 C33 C38 126.0 . . ?
C34 C33 C38 126.0 . . ?
C35 C34 C33 108.0 . . ?
C35 C34 C39 126.0 . . ?
C33 C34 C39 126.0 . . ?
C31 C35 C34 108.0 . . ?
C31 C35 C40 126.0 . . ?
C34 C35 C40 126.0 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 P1 115.7(5) . . ?
C42 C41 H41A 108.4 . . ?
P1 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
P1 C41 H41B 108.4 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 C43 113.2(6) . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C42 108.1(6) . . ?
C44 C43 H43A 110.1 . . ?
C42 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
C42 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
C43 C44 P2 117.1(5) . . ?
C43 C44 H44A 108.0 . . ?
P2 C44 H44A 108.0 . . ?
C43 C44 H44B 108.0 . . ?
P2 C44 H44B 108.0 . . ?
H44A C44 H44B 107.3 . . ?
C46 C45 C50 120.0 . . ?
C46 C45 P1 117.7(3) . . ?
C50 C45 P1 122.0(3) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 P1 118.8(3) . . ?
C56 C51 P1 121.2(3) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 P2 118.4(3) . . ?
C62 C57 P2 121.4(3) . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62 120.0 . . ?
C57 C62 H62 120.0 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 P2 121.6(2) . . ?
C68 C63 P2 118.2(2) . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?
C70 C69 P3 114.5(7) . . ?
C70 C69 H69A 108.6 . . ?
P3 C69 H69A 108.6 . . ?
C70 C69 H69B 108.6 . . ?
P3 C69 H69B 108.6 . . ?
H69A C69 H69B 107.6 . . ?
C71 C70 C69 119.7(10) . . ?
C71 C70 H70A 107.4 . . ?
C69 C70 H70A 107.4 . . ?
C71 C70 H70B 107.4 . . ?
C69 C70 H70B 107.4 . . ?
H70A C70 H70B 106.9 . . ?
C70 C71 C72 120.4(11) . . ?
C70 C71 H71A 107.2 . . ?
C72 C71 H71A 107.2 . . ?
C70 C71 H71B 107.2 . . ?
C72 C71 H71B 107.2 . . ?
H71A C71 H71B 106.9 . . ?
C71 C72 P4 109.1(7) . . ?
C71 C72 H72A 109.9 . . ?
P4 C72 H72A 109.9 . . ?
C71 C72 H72B 109.9 . . ?
P4 C72 H72B 109.9 . . ?
H72A C72 H72B 108.3 . . ?
C74 C73 C78 120.0 . . ?
C74 C73 P3 118.1(3) . . ?
C78 C73 P3 121.9(3) . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0 . . ?
C73 C78 H78 120.0 . . ?
C80 C79 C84 120.0 . . ?
C80 C79 P3 122.3(3) . . ?
C84 C79 P3 117.7(3) . . ?
C79 C80 C81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C79 120.0 . . ?
C83 C84 H84 120.0 . . ?
C79 C84 H84 120.0 . . ?
C86 C85 C90 120.0 . . ?
C86 C85 P4 120.8(3) . . ?
C90 C85 P4 119.1(3) . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C90 C85 120.0 . . ?
C89 C90 H90 120.0 . . ?
C85 C90 H90 120.0 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 P4 120.7(4) . . ?
C96 C91 P4 119.2(4) . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N1 C98 C97 176(2) . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N2 C100 C99 174(2) . . ?
O1 Cl1 O3 104.7(7) . . ?
O1 Cl1 O4 111.0(5) . . ?
O3 Cl1 O4 109.3(5) . . ?
O1 Cl1 O2 113.3(7) . . ?
O3 Cl1 O2 107.7(6) . . ?
O4 Cl1 O2 110.5(5) . . ?
O8 Cl2 O6 109.5(6) . . ?
O8 Cl2 O5 108.2(7) . . ?
O6 Cl2 O5 109.3(7) . . ?
O8 Cl2 O7 109.2(6) . . ?
O6 Cl2 O7 111.8(5) . . ?
O5 Cl2 O7 108.9(6) . . ?
O11 Cl3 O12 110.7(5) . . ?
O11 Cl3 O10 112.0(6) . . ?
O12 Cl3 O10 111.1(6) . . ?
O11 Cl3 O9 107.2(6) . . ?
O12 Cl3 O9 104.4(6) . . ?
O10 Cl3 O9 111.2(6) . . ?
O14 Cl4 O16 112.9(5) . . ?
O14 Cl4 O15 110.7(6) . . ?
O16 Cl4 O15 108.5(6) . . ?
O14 Cl4 O13 110.2(6) . . ?
O16 Cl4 O13 107.5(6) . . ?
O15 Cl4 O13 106.7(5) . . ?
O14A Cl4A O16A 115.3(9) . . ?
O14A Cl4A O15A 111.7(10) . . ?
O16A Cl4A O15A 107.8(9) . . ?
O14A Cl4A O13A 110.0(9) . . ?
O16A Cl4A O13A 107.5(9) . . ?
O15A Cl4A O13A 103.9(8) . . ?
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
Mo1 S1 2.2249(19) . ?
Mo1 S3 2.333(2) . ?
Mo1 S4 2.3421(19) . ?
Mo1 C5 2.354(5) . ?
Mo1 C1 2.362(4) . ?
Mo1 C4 2.387(5) . ?
Mo1 C2 2.399(4) . ?
Mo1 C3 2.415(4) . ?
Mo1 Cu1 2.7718(12) . ?
Mo1 Cu2 2.7868(14) . ?
Mo1 Mo2 2.8670(10) . ?
Mo2 S2 2.2327(18) . ?
Mo2 S3 2.3246(19) . ?
Mo2 C11 2.328(4) . ?
Mo2 C12 2.333(4) . ?
Mo2 S4 2.339(2) . ?
Mo2 C13 2.354(4) . ?
Mo2 C14 2.362(4) . ?
Mo2 C15 2.394(4) . ?
Mo2 Cu1 2.7554(11) . ?
Mo2 Cu2 2.7671(13) . ?
Mo3 S5 2.2349(18) . ?
Mo3 S7 2.3327(19) . ?
Mo3 S8 2.3331(19) . ?
Mo3 C22 2.369(4) . ?
Mo3 C23 2.377(4) . ?
Mo3 C21 2.401(4) . ?
Mo3 C24 2.413(3) . ?
Mo3 C25 2.428(3) . ?
Mo3 Cu4 2.7534(12) . ?
Mo3 Cu3 2.7684(11) . ?
Mo3 Mo4 2.8682(10) . ?
Mo4 S6 2.231(2) . ?
Mo4 S7 2.3240(18) . ?
Mo4 S8 2.3391(19) . ?
Mo4 C31 2.371(3) . ?
Mo4 C35 2.393(3) . ?
Mo4 C32 2.396(3) . ?
Mo4 C34 2.432(3) . ?
Mo4 C33 2.434(3) . ?
Mo4 Cu3 2.7693(11) . ?
Mo4 Cu4 2.7919(11) . ?
Cu1 P1 2.2116(19) . ?
Cu1 S3 2.2463(19) . ?
Cu1 S2 2.346(2) . ?
Cu1 S1 2.391(2) . ?
Cu1 Cu2 2.8938(14) . ?
Cu2 P3 2.223(2) . ?
Cu2 S4 2.274(2) . ?
Cu2 S2 2.365(2) . ?
Cu2 S1 2.378(2) . ?
Cu3 P2 2.2179(19) . ?
Cu3 S7 2.2553(19) . ?
Cu3 S6 2.363(2) . ?
Cu3 S5 2.3784(19) . ?
Cu3 Cu4 2.9883(13) . ?
Cu4 P4 2.2117(19) . ?
Cu4 S8 2.259(2) . ?
Cu4 S5 2.341(2) . ?
Cu4 S6 2.404(2) . ?
P1 C51 1.815(4) . ?
P1 C41 1.821(7) . ?
P1 C45 1.824(4) . ?
P2 C44 1.817(7) . ?
P2 C63 1.825(3) . ?
P2 C57 1.826(4) . ?
P3 C69 1.809(8) . ?
P3 C73 1.809(5) . ?
P3 C79 1.825(4) . ?
P4 C85 1.806(4) . ?
P4 C91 1.809(5) . ?
P4 C72 1.825(8) . ?
N1 C98 1.082(15) . ?
N2 C100 1.19(2) . ?
C1 C2 1.404(3) . ?
C1 C5 1.405(3) . ?
C1 C6 1.493(3) . ?
C2 C3 1.405(3) . ?
C2 C7 1.493(3) . ?
C3 C4 1.405(3) . ?
C3 C8 1.493(3) . ?
C4 C5 1.405(3) . ?
C4 C9 1.493(3) . ?
C5 C10 1.525(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.371(2) . ?
C11 C12 1.422(2) . ?
C11 C16 1.504(2) . ?
C12 C13 1.385(2) . ?
C12 C17 1.497(2) . ?
C13 C14 1.421(2) . ?
C13 C18 1.483(2) . ?
C14 C15 1.388(2) . ?
C14 C19 1.486(2) . ?
C15 C20 1.485(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.421(2) . ?
C21 C25 1.421(2) . ?
C21 C26 1.511(2) . ?
C22 C23 1.421(2) . ?
C22 C27 1.511(2) . ?
C23 C24 1.421(2) . ?
C23 C28 1.511(2) . ?
C24 C25 1.421(2) . ?
C24 C29 1.511(2) . ?
C25 C30 1.511(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C35 1.4140(19) . ?
C31 C32 1.4141(19) . ?
C31 C36 1.503(2) . ?
C32 C33 1.4139(19) . ?
C32 C37 1.503(2) . ?
C33 C34 1.4142(19) . ?
C33 C38 1.503(2) . ?
C34 C35 1.4141(19) . ?
C34 C39 1.503(2) . ?
C35 C40 1.503(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.512(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.544(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.524(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.516(13) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.326(15) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.595(14) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.3900 . ?
C79 C84 1.3900 . ?
C80 C81 1.3900 . ?
C80 H80 0.9500 . ?
C81 C82 1.3900 . ?
C81 H81 0.9500 . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C86 C87 1.3900 . ?
C86 H86 0.9500 . ?
C87 C88 1.3900 . ?
C87 H87 0.9500 . ?
C88 C89 1.3900 . ?
C88 H88 0.9500 . ?
C89 C90 1.3900 . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.429(19) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C99 C100 1.42(2) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
Cl1 O1 1.406(9) . ?
Cl1 O3 1.412(9) . ?
Cl1 O4 1.412(6) . ?
Cl1 O2 1.412(8) . ?
Cl2 O8 1.380(9) . ?
Cl2 O6 1.413(8) . ?
Cl2 O5 1.420(10) . ?
Cl2 O7 1.429(7) . ?
Cl3 O11 1.391(8) . ?
Cl3 O12 1.392(8) . ?
Cl3 O10 1.404(11) . ?
Cl3 O9 1.419(11) . ?
Cl4 O14 1.363(9) . ?
Cl4 O16 1.399(9) . ?
Cl4 O15 1.424(9) . ?
Cl4 O13 1.431(9) . ?
Cl4A O14A 1.298(15) . ?
Cl4A O16A 1.348(15) . ?
Cl4A O15A 1.401(14) . ?
Cl4A O13A 1.426(13) . ?
