#------------------------------------------------------------------------------
#$Date: 2017-11-10 16:13:22 +0200 (Fri, 10 Nov 2017) $
#$Revision: 203075 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/79/1547986.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_1547986
loop_
_publ_author_name
'Lili Zong'
'Chao Wang'
'Adhitya Mangala Putra Moeljadi'
'Xinyi Ye'
'Rakesh Ganguly'
'Yongxin Li'
'Hajime Hirao'
'Choon-Hong Tan'
_publ_section_title
;
 Bisguanidinium dinuclear oxodiperoxomolybdosulfate ion pair-catalyzed
 enantioselective sulfoxidation
;
_journal_name_full               'Nature Communications'
_journal_page_first              13455
_journal_paper_doi               10.1038/ncomms13455
_journal_volume                  7
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C104 H148 Mo2 N8 O17 S'
_chemical_formula_weight         2006.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 97.837(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9398(8)
_cell_length_b                   30.471(3)
_cell_length_c                   17.5604(15)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      25.6509
_cell_measurement_theta_min      2.3219
_cell_volume                     5268.9(8)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_unetI/netI     0.1609
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55368
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         1.78
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.907
_refine_ls_abs_structure_details
;

Flack x determined using 4064 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         20085
_refine_ls_number_restraints     1029
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0642P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                12673
_reflns_number_total             20085
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms13455-s4.cif
_cod_data_source_block           tch66s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               1547986
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3430(9) 0.4436(3) 0.4178(5) 0.015(2) Uani d . . . 1.0 . .
H H1A 0.3598 0.474 0.4017 0.018 Uiso calc U . R 1.0 . .
H H1B 0.4259 0.4263 0.4134 0.018 Uiso calc U . R 1.0 . .
C C2 0.3199(10) 0.4442(3) 0.5023(5) 0.018(2) Uani d . . . 1.0 . .
C C3 0.2086(10) 0.4236(3) 0.5267(6) 0.018(2) Uani d . . D 1.0 . .
H H3 0.1446 0.409 0.4903 0.022 Uiso calc U . R 1.0 . .
C C4 0.1894(10) 0.4242(3) 0.6035(6) 0.020(2) Uani d U . D 1.0 . .
C C5 0.067(3) 0.4014(10) 0.6313(18) 0.030(4) Uani d U P D 0.51(2) A 1
C C6 -0.008(3) 0.3703(8) 0.5684(14) 0.035(5) Uani d U P D 0.51(2) A 1
H H6A -0.0572 0.3879 0.527 0.053 Uiso calc U P R 0.51(2) A 1
H H6B -0.0717 0.3516 0.5913 0.053 Uiso calc U P R 0.51(2) A 1
H H6C 0.0592 0.3518 0.5474 0.053 Uiso calc U P R 0.51(2) A 1
C C7 0.109(3) 0.3777(10) 0.7068(14) 0.046(6) Uani d U P D 0.51(2) A 1
H H7A 0.1833 0.3574 0.7012 0.069 Uiso calc U P R 0.51(2) A 1
H H7B 0.0312 0.3612 0.7209 0.069 Uiso calc U P R 0.51(2) A 1
H H7C 0.1389 0.3991 0.7471 0.069 Uiso calc U P R 0.51(2) A 1
C C8 -0.037(2) 0.4375(8) 0.6443(18) 0.042(5) Uani d U P D 0.51(2) A 1
H H8A -0.002 0.4552 0.6893 0.063 Uiso calc U P R 0.51(2) A 1
H H8B -0.1232 0.4238 0.6529 0.063 Uiso calc U P R 0.51(2) A 1
H H8C -0.053 0.4565 0.5988 0.063 Uiso calc U P R 0.51(2) A 1
C C5A 0.063(3) 0.4038(12) 0.6301(19) 0.032(4) Uani d U P D 0.49(2) A 2
C C6A 0.047(3) 0.3569(7) 0.5969(16) 0.040(5) Uani d U P D 0.49(2) A 2
H H6A1 0.055 0.3577 0.5419 0.059 Uiso calc U P R 0.49(2) A 2
H H6A2 -0.0422 0.3454 0.6043 0.059 Uiso calc U P R 0.49(2) A 2
H H6A3 0.1182 0.338 0.6235 0.059 Uiso calc U P R 0.49(2) A 2
C C7A -0.058(3) 0.4323(9) 0.5988(19) 0.046(6) Uani d U P D 0.49(2) A 2
H H7A1 -0.0402 0.4627 0.6151 0.069 Uiso calc U P R 0.49(2) A 2
H H7A2 -0.1392 0.4216 0.6187 0.069 Uiso calc U P R 0.49(2) A 2
H H7A3 -0.0718 0.4307 0.5425 0.069 Uiso calc U P R 0.49(2) A 2
C C8A 0.072(3) 0.4016(10) 0.7183(12) 0.036(5) Uani d U P D 0.49(2) A 2
H H8A1 0.1597 0.3891 0.74 0.054 Uiso calc U P R 0.49(2) A 2
H H8A2 -0.0016 0.3832 0.7322 0.054 Uiso calc U P R 0.49(2) A 2
H H8A3 0.0636 0.4313 0.7388 0.054 Uiso calc U P R 0.49(2) A 2
C C9 0.2877(9) 0.4468(3) 0.6551(5) 0.018(2) Uani d . . D 1.0 . .
H H9 0.2766 0.4479 0.7079 0.021 Uiso calc U . R 1.0 . .
C C10 0.3982(10) 0.4671(3) 0.6317(5) 0.023(2) Uani d U . D 1.0 . .
C C11 0.5036(16) 0.4949(6) 0.6853(9) 0.033(3) Uani d U P D 0.645(12) B 1
C C12 0.468(2) 0.4960(8) 0.7687(9) 0.046(5) Uani d U P D 0.645(12) B 1
H H12A 0.5254 0.5177 0.7988 0.07 Uiso calc U P R 0.645(12) B 1
H H12B 0.4836 0.467 0.7922 0.07 Uiso calc U P R 0.645(12) B 1
H H12C 0.3722 0.5041 0.7676 0.07 Uiso calc U P R 0.645(12) B 1
C C13 0.5005(18) 0.5423(6) 0.6599(10) 0.039(4) Uani d U P D 0.645(12) B 1
H H13A 0.5684 0.559 0.6938 0.059 Uiso calc U P R 0.645(12) B 1
H H13B 0.4101 0.5546 0.6624 0.059 Uiso calc U P R 0.645(12) B 1
H H13C 0.5211 0.544 0.6069 0.059 Uiso calc U P R 0.645(12) B 1
C C14 0.6439(16) 0.4750(7) 0.6833(10) 0.039(4) Uani d U P D 0.645(12) B 1
H H14A 0.6662 0.4761 0.6306 0.058 Uiso calc U P R 0.645(12) B 1
H H14B 0.6441 0.4444 0.7005 0.058 Uiso calc U P R 0.645(12) B 1
H H14C 0.7116 0.4917 0.7173 0.058 Uiso calc U P R 0.645(12) B 1
C C11A 0.501(3) 0.4876(9) 0.6961(14) 0.035(4) Uani d U P D 0.355(12) B 2
C C12A 0.565(3) 0.4514(10) 0.7510(17) 0.037(6) Uani d U P D 0.355(12) B 2
H H12D 0.6422 0.4636 0.7852 0.055 Uiso calc U P R 0.355(12) B 2
H H12E 0.5972 0.4274 0.7208 0.055 Uiso calc U P R 0.355(12) B 2
H H12F 0.4975 0.4401 0.7816 0.055 Uiso calc U P R 0.355(12) B 2
C C13A 0.432(3) 0.5208(11) 0.7435(18) 0.038(6) Uani d U P D 0.355(12) B 2
H H13D 0.4031 0.5464 0.7116 0.058 Uiso calc U P R 0.355(12) B 2
H H13E 0.4962 0.5301 0.7879 0.058 Uiso calc U P R 0.355(12) B 2
H H13F 0.3525 0.5072 0.7613 0.058 Uiso calc U P R 0.355(12) B 2
C C14A 0.616(3) 0.5112(12) 0.6631(17) 0.040(6) Uani d U P D 0.355(12) B 2
H H14D 0.5813 0.5388 0.639 0.06 Uiso calc U P R 0.355(12) B 2
H H14E 0.6496 0.4925 0.6246 0.06 Uiso calc U P R 0.355(12) B 2
H H14F 0.6894 0.5175 0.7046 0.06 Uiso calc U P R 0.355(12) B 2
C C15 0.4138(10) 0.4657(3) 0.5539(6) 0.020(2) Uani d . . . 1.0 . .
H H15 0.4896 0.4796 0.5366 0.024 Uiso calc U . R 1.0 . .
C C16 0.2146(10) 0.3776(3) 0.3458(6) 0.020(2) Uani d . . . 1.0 . .
H H16 0.1425 0.3652 0.374 0.024 Uiso calc U . R 1.0 . .
C C17 0.3424(11) 0.3514(3) 0.3659(6) 0.027(3) Uani d . . . 1.0 . .
C C18 0.3437(14) 0.3164(4) 0.4173(7) 0.042(3) Uani d . . . 1.0 . .
H H18 0.2652 0.3104 0.4409 0.051 Uiso calc U . R 1.0 . .
C C19 0.4598(17) 0.2901(4) 0.4344(8) 0.058(4) Uani d . . . 1.0 . .
H H19 0.4594 0.2663 0.4694 0.069 Uiso calc U . R 1.0 . .
C C20 0.5719(16) 0.2985(6) 0.4013(9) 0.067(5) Uani d . . . 1.0 . .
H H20 0.65 0.2806 0.4133 0.08 Uiso calc U . R 1.0 . .
C C21 0.5752(13) 0.3340(5) 0.3484(8) 0.049(4) Uani d . . . 1.0 . .
H H21 0.6541 0.34 0.3252 0.059 Uiso calc U . R 1.0 . .
C C22 0.4587(11) 0.3597(4) 0.3322(6) 0.032(3) Uani d . . . 1.0 . .
H H22 0.4587 0.3834 0.2971 0.039 Uiso calc U . R 1.0 . .
C C23 0.1609(10) 0.3792(3) 0.2599(6) 0.018(2) Uani d . . . 1.0 . .
H H23 0.2395 0.3795 0.2298 0.022 Uiso calc U . R 1.0 . .
C C24 0.0690(10) 0.3412(3) 0.2334(6) 0.019(2) Uani d . . . 1.0 . .
C C25 0.1090(11) 0.3125(3) 0.1797(6) 0.029(3) Uani d . . . 1.0 . .
H H25 0.191 0.3177 0.159 0.035 Uiso calc U . R 1.0 . .
C C26 0.0304(13) 0.2766(4) 0.1562(7) 0.042(3) Uani d . . . 1.0 . .
H H26 0.0604 0.2561 0.1214 0.05 Uiso calc U . R 1.0 . .
C C27 -0.0920(13) 0.2705(4) 0.1831(7) 0.042(3) Uani d . . . 1.0 . .
H H27 -0.1478 0.2464 0.1648 0.05 Uiso calc U . R 1.0 . .
C C28 -0.1350(12) 0.2987(3) 0.2361(6) 0.030(3) Uani d . . . 1.0 . .
H H28 -0.2192 0.2941 0.2548 0.036 Uiso calc U . R 1.0 . .
C C29 -0.0526(10) 0.3340(3) 0.2614(6) 0.019(2) Uani d . . . 1.0 . .
H H29 -0.0802 0.3536 0.2986 0.023 Uiso calc U . R 1.0 . .
C C30 -0.0309(9) 0.4315(3) 0.2021(5) 0.016(2) Uani d . . . 1.0 . .
H H30A -0.0597 0.4622 0.209 0.019 Uiso calc U . R 1.0 . .
H H30B -0.1034 0.412 0.216 0.019 Uiso calc U . R 1.0 . .
C C31 -0.0152(10) 0.4243(3) 0.1187(6) 0.018(2) Uani d . . . 1.0 . .
C C32 -0.1211(10) 0.4034(3) 0.0714(6) 0.020(2) Uani d . . . 1.0 . .
H H32 -0.1967 0.3925 0.0933 0.024 Uiso calc U . R 1.0 . .
C C33 -0.1174(10) 0.3984(3) -0.0063(6) 0.019(2) Uani d . . . 1.0 . .
C C34 -0.2303(10) 0.3731(3) -0.0561(6) 0.023(2) Uani d . . . 1.0 . .
C C35 -0.2236(12) 0.3255(4) -0.0288(6) 0.036(3) Uani d . . . 1.0 . .
H H35A -0.2916 0.3081 -0.0614 0.054 Uiso calc U . R 1.0 . .
H H35B -0.2419 0.3242 0.0246 0.054 Uiso calc U . R 1.0 . .
H H35C -0.1329 0.3136 -0.032 0.054 Uiso calc U . R 1.0 . .
C C36 -0.3668(11) 0.3926(4) -0.0463(7) 0.039(3) Uani d . . . 1.0 . .
H H36A -0.3719 0.4228 -0.0658 0.059 Uiso calc U . R 1.0 . .
H H36B -0.3778 0.3926 0.0083 0.059 Uiso calc U . R 1.0 . .
H H36C -0.4392 0.375 -0.0751 0.059 Uiso calc U . R 1.0 . .
C C37 -0.2184(12) 0.3740(4) -0.1418(6) 0.042(3) Uani d . . . 1.0 . .
H H37A -0.1332 0.3601 -0.1507 0.063 Uiso calc U . R 1.0 . .
H H37B -0.2194 0.4046 -0.1595 0.063 Uiso calc U . R 1.0 . .
H H37C -0.2951 0.3582 -0.1702 0.063 Uiso calc U . R 1.0 . .
C C38 -0.0040(11) 0.4149(3) -0.0370(6) 0.024(3) Uani d . . . 1.0 . .
H H38 0.0001 0.4116 -0.0904 0.029 Uiso calc U . R 1.0 . .
C C39 0.1021(10) 0.4358(3) 0.0085(6) 0.022(2) Uani d U . D 1.0 . .
C C40 0.2191(17) 0.4499(6) -0.0348(10) 0.031(4) Uani d U P D 0.596(12) C 1
C C41 0.336(2) 0.4672(8) 0.0217(11) 0.039(5) Uani d U P D 0.596(12) C 1
H H41A 0.4084 0.4774 -0.0062 0.058 Uiso calc U P R 0.596(12) C 1
H H41B 0.3699 0.4437 0.0573 0.058 Uiso calc U P R 0.596(12) C 1
H H41C 0.3036 0.4917 0.0507 0.058 Uiso calc U P R 0.596(12) C 1
C C42 0.1684(19) 0.4891(8) -0.0884(11) 0.044(4) Uani d U P D 0.596(12) C 1
H H42A 0.1336 0.5124 -0.0579 0.066 Uiso calc U P R 0.596(12) C 1
H H42B 0.0957 0.479 -0.1279 0.066 Uiso calc U P R 0.596(12) C 1
H H42C 0.2439 0.5005 -0.1131 0.066 Uiso calc U P R 0.596(12) C 1
C C43 0.2762(19) 0.4134(6) -0.0819(11) 0.036(4) Uani d U P D 0.596(12) C 1
H H43A 0.3646 0.4225 -0.0953 0.054 Uiso calc U P R 0.596(12) C 1
H H43B 0.2133 0.4081 -0.129 0.054 Uiso calc U P R 0.596(12) C 1
H H43C 0.287 0.3864 -0.0513 0.054 Uiso calc U P R 0.596(12) C 1
C C40A 0.224(2) 0.4604(8) -0.0180(13) 0.030(4) Uani d U P D 0.404(12) C 2
C C41A 0.358(3) 0.4423(10) 0.0225(16) 0.029(6) Uani d U P D 0.404(12) C 2
H H41D 0.4336 0.455 -0.0007 0.044 Uiso calc U P R 0.404(12) C 2
H H41E 0.3594 0.4103 0.0171 0.044 Uiso calc U P R 0.404(12) C 2
H H41F 0.3681 0.4501 0.0772 0.044 Uiso calc U P R 0.404(12) C 2
C C42A 0.224(3) 0.5111(8) -0.0026(16) 0.038(5) Uani d U P D 0.404(12) C 2
H H42D 0.2617 0.5168 0.051 0.056 Uiso calc U P R 0.404(12) C 2
H H42E 0.1309 0.5223 -0.0123 0.056 Uiso calc U P R 0.404(12) C 2
H H42F 0.2799 0.5258 -0.0368 0.056 Uiso calc U P R 0.404(12) C 2
C C43A 0.220(3) 0.4534(11) -0.1041(12) 0.041(5) Uani d U P D 0.404(12) C 2
H H43D 0.3112 0.4584 -0.1182 0.061 Uiso calc U P R 0.404(12) C 2
H H43E 0.1561 0.474 -0.1321 0.061 Uiso calc U P R 0.404(12) C 2
H H43F 0.1919 0.4232 -0.1173 0.061 Uiso calc U P R 0.404(12) C 2
C C44 0.0973(10) 0.4401(3) 0.0870(5) 0.020(2) Uani d . . . 1.0 . .
H H44 0.1703 0.4536 0.119 0.025 Uiso calc U . R 1.0 . .
C C45 0.1490(10) 0.4483(3) 0.3121(5) 0.017(2) Uani d . . . 1.0 . .
C C46 0.1116(10) 0.5123(3) 0.3919(6) 0.019(2) Uani d . . . 1.0 . .
H H46A 0.1357 0.4909 0.4341 0.022 Uiso calc U . R 1.0 . .
H H46B 0.0148 0.5202 0.391 0.022 Uiso calc U . R 1.0 . .
C C47 0.1985(9) 0.5532(4) 0.4076(5) 0.020(2) Uani d . . . 1.0 . .
H H47A 0.1796 0.5676 0.4555 0.024 Uiso calc U . R 1.0 . .
H H47B 0.2961 0.5455 0.4131 0.024 Uiso calc U . R 1.0 . .
C C48 0.1810(10) 0.5627(3) 0.2675(5) 0.020(2) Uani d . . . 1.0 . .
H H48A 0.2784 0.5562 0.2671 0.025 Uiso calc U . R 1.0 . .
H H48B 0.1523 0.5838 0.2256 0.025 Uiso calc U . R 1.0 . .
C C49 0.0993(10) 0.5205(3) 0.2528(5) 0.017(2) Uani d . . . 1.0 . .
H H49A 0.001 0.5274 0.245 0.021 Uiso calc U . R 1.0 . .
H H49B 0.1222 0.506 0.2058 0.021 Uiso calc U . R 1.0 . .
C C50 0.1160(12) 0.6235(3) 0.3474(6) 0.024(3) Uani d . . . 1.0 . .
C C51 0.2832(11) 0.6466(4) 0.4603(6) 0.031(3) Uani d . . . 1.0 . .
H H51A 0.3356 0.6733 0.4518 0.037 Uiso calc U . R 1.0 . .
H H51B 0.3342 0.621 0.4447 0.037 Uiso calc U . R 1.0 . .
C C52 0.2706(11) 0.6428(3) 0.5449(6) 0.022(2) Uani d . . . 1.0 . .
C C53 0.3745(11) 0.6591(3) 0.5969(6) 0.026(3) Uani d . . . 1.0 . .
H H53 0.4488 0.673 0.5781 0.031 Uiso calc U . R 1.0 . .
C C54 0.3747(9) 0.6558(3) 0.6772(5) 0.017(2) Uani d . . . 1.0 . .
C C55 0.4851(12) 0.6744(4) 0.7366(6) 0.032(3) Uani d . . . 1.0 . .
C C56 0.5300(13) 0.6412(4) 0.7997(7) 0.046(3) Uani d . . . 1.0 . .
H H56A 0.4524 0.6332 0.8258 0.069 Uiso calc U . R 1.0 . .
H H56B 0.6016 0.654 0.8369 0.069 Uiso calc U . R 1.0 . .
H H56C 0.565 0.6148 0.7771 0.069 Uiso calc U . R 1.0 . .
C C57 0.4324(12) 0.7153(4) 0.7720(7) 0.038(3) Uani d . . . 1.0 . .
H H57A 0.4062 0.7371 0.7316 0.057 Uiso calc U . R 1.0 . .
H H57B 0.5037 0.7275 0.8101 0.057 Uiso calc U . R 1.0 . .
H H57C 0.3532 0.7078 0.797 0.057 Uiso calc U . R 1.0 . .
C C58 0.6127(11) 0.6868(4) 0.7004(7) 0.039(3) Uani d . . . 1.0 . .
H H58A 0.649 0.6606 0.678 0.059 Uiso calc U . R 1.0 . .
H H58B 0.6814 0.699 0.7401 0.059 Uiso calc U . R 1.0 . .
H H58C 0.5887 0.7088 0.6601 0.059 Uiso calc U . R 1.0 . .
C C59 0.2626(11) 0.6351(3) 0.7011(6) 0.026(3) Uani d . . . 1.0 . .
H H59 0.2604 0.632 0.7548 0.031 Uiso calc U . R 1.0 . .
C C60 0.1523(10) 0.6185(4) 0.6505(6) 0.025(3) Uani d . . . 1.0 . .
C C61 0.0312(11) 0.5957(4) 0.6804(6) 0.037(3) Uani d . . . 1.0 . .
C C62 0.0817(12) 0.5575(5) 0.7330(7) 0.048(4) Uani d . . . 1.0 . .
H H62A 0.1268 0.5358 0.7039 0.072 Uiso calc U . R 1.0 . .
H H62B 0.0045 0.5437 0.7529 0.072 Uiso calc U . R 1.0 . .
H H62C 0.1463 0.5684 0.776 0.072 Uiso calc U . R 1.0 . .
C C63 -0.0332(12) 0.6299(4) 0.7301(7) 0.049(4) Uani d . . . 1.0 . .
H H63A -0.1085 0.6163 0.7522 0.074 Uiso calc U . R 1.0 . .
H H63B -0.0673 0.6549 0.698 0.074 Uiso calc U . R 1.0 . .
H H63C 0.0355 0.6401 0.7717 0.074 Uiso calc U . R 1.0 . .
C C64 -0.0747(13) 0.5790(5) 0.6176(7) 0.052(4) Uani d . . . 1.0 . .
H H64A -0.0334 0.5576 0.5861 0.078 Uiso calc U . R 1.0 . .
H H64B -0.1115 0.6036 0.5853 0.078 Uiso calc U . R 1.0 . .
H H64C -0.1481 0.5648 0.6405 0.078 Uiso calc U . R 1.0 . .
C C65 0.1600(11) 0.6226(3) 0.5714(6) 0.026(3) Uani d . . . 1.0 . .
H H65 0.0883 0.6114 0.5353 0.031 Uiso calc U . R 1.0 . .
C C66 0.0891(12) 0.6923(3) 0.3971(6) 0.032(3) Uani d . . . 1.0 . .
H H66 0.1601 0.7125 0.3819 0.038 Uiso calc U . R 1.0 . .
C C67 0.0312(13) 0.7122(4) 0.4651(6) 0.033(3) Uani d . . . 1.0 . .
C C68 0.0930(14) 0.7499(4) 0.4992(6) 0.042(3) Uani d . . . 1.0 . .
H H68 0.1667 0.7634 0.4792 0.051 Uiso calc U . R 1.0 . .
C C69 0.0439(15) 0.7668(4) 0.5629(7) 0.049(4) Uani d . . . 1.0 . .
H H69 0.084 0.7928 0.5856 0.059 Uiso calc U . R 1.0 . .
C C70 -0.0586(14) 0.7480(5) 0.5943(7) 0.048(4) Uani d . . . 1.0 . .
H H70 -0.087 0.7597 0.6397 0.058 Uiso calc U . R 1.0 . .
C C71 -0.1221(12) 0.7110(4) 0.5585(6) 0.039(3) Uani d . . . 1.0 . .
H H71 -0.1963 0.6979 0.5788 0.046 Uiso calc U . R 1.0 . .
C C72 -0.0775(13) 0.6934(4) 0.4939(6) 0.038(3) Uani d . . . 1.0 . .
H H72 -0.1217 0.6685 0.4694 0.046 Uiso calc U . R 1.0 . .
C C73 -0.0192(12) 0.6847(3) 0.3268(6) 0.030(3) Uani d . . . 1.0 . .
H H73 -0.1083 0.6786 0.3451 0.036 Uiso calc U . R 1.0 . .
C C74 -0.0370(13) 0.7223(4) 0.2702(7) 0.037(3) Uani d . . . 1.0 . .
C C75 -0.1582(16) 0.7446(4) 0.2603(8) 0.057(4) Uani d . . . 1.0 . .
H H75 -0.2284 0.7366 0.2893 0.068 Uiso calc U . R 1.0 . .
C C76 -0.1788(17) 0.7797(5) 0.2069(10) 0.074(5) Uani d . . . 1.0 . .
H H76 -0.2627 0.795 0.199 0.089 Uiso calc U . R 1.0 . .
C C77 -0.0760(17) 0.7907(5) 0.1674(8) 0.062(4) Uani d . . . 1.0 . .
H H77 -0.0895 0.8133 0.1298 0.075 Uiso calc U . R 1.0 . .
C C78 0.0493(17) 0.7696(5) 0.1807(9) 0.062(4) Uani d . . . 1.0 . .
H H78 0.1213 0.7789 0.1541 0.075 Uiso calc U . R 1.0 . .
C C79 0.0696(16) 0.7352(4) 0.2323(7) 0.049(4) Uani d . . . 1.0 . .
H H79 0.155 0.7208 0.2415 0.059 Uiso calc U . R 1.0 . .
C C80 -0.0719(11) 0.6204(3) 0.2414(5) 0.023(2) Uani d . . . 1.0 . .
H H80A -0.1608 0.6345 0.2442 0.027 Uiso calc U . DR 1.0 . .
H H80B -0.0774 0.5901 0.2612 0.027 Uiso calc U . R 1.0 . .
C C81 -0.0527(11) 0.6173(3) 0.1571(6) 0.021(2) Uani d . . . 1.0 . .
C C82 -0.1439(10) 0.5917(3) 0.1087(5) 0.020(2) Uani d . . . 1.0 . .
H H82 -0.2152 0.5773 0.1297 0.024 Uiso calc U . R 1.0 . .
C C83 -0.1347(11) 0.5863(3) 0.0312(6) 0.021(3) Uani d . . . 1.0 . .
C C84 -0.2371(10) 0.5573(4) -0.0191(5) 0.027(2) Uani d . . . 1.0 . .
C C85 -0.2264(12) 0.5106(4) 0.0125(7) 0.038(3) Uani d . . . 1.0 . .
H H85A -0.1347 0.4993 0.0103 0.058 Uiso calc U . R 1.0 . .
H H85B -0.2929 0.4919 -0.0186 0.058 Uiso calc U . R 1.0 . .
H H85C -0.2448 0.5107 0.0659 0.058 Uiso calc U . R 1.0 . .
C C86 -0.2092(11) 0.5555(5) -0.1028(6) 0.044(3) Uani d . . . 1.0 . .
H H86A -0.2127 0.5853 -0.1242 0.066 Uiso calc U . R 1.0 . .
H H86B -0.2781 0.5373 -0.1329 0.066 Uiso calc U . R 1.0 . .
H H86C -0.1191 0.5429 -0.1048 0.066 Uiso calc U . R 1.0 . .
C C87 -0.3821(12) 0.5749(4) -0.0154(7) 0.042(3) Uani d . . . 1.0 . .
H H87A -0.4015 0.5738 0.0378 0.063 Uiso calc U . R 1.0 . .
H H87B -0.4481 0.5567 -0.0479 0.063 Uiso calc U . R 1.0 . .
H H87C -0.3887 0.6053 -0.0338 0.063 Uiso calc U . R 1.0 . .
C C88 -0.0272(11) 0.6072(3) 0.0025(6) 0.023(3) Uani d . . . 1.0 . .
H H88 -0.0176 0.6038 -0.0502 0.028 Uiso calc U . R 1.0 . .
C C89 0.0669(11) 0.6330(3) 0.0492(6) 0.028(3) Uani d U . D 1.0 . .
C C90 0.209(3) 0.647(2) 0.031(3) 0.042(5) Uani d U P D 0.21(5) D 1
C C91 0.227(9) 0.645(2) -0.055(3) 0.044(7) Uani d U P D 0.21(5) D 1
H H91A 0.1582 0.6639 -0.0844 0.067 Uiso calc U P R 0.21(5) D 1
H H91B 0.2155 0.6149 -0.074 0.067 Uiso calc U P R 0.21(5) D 1
H H91C 0.3176 0.6556 -0.0618 0.067 Uiso calc U P R 0.21(5) D 1
C C92 0.250(8) 0.692(2) 0.059(4) 0.042(8) Uani d U P D 0.21(5) D 1
H H92A 0.1752 0.7121 0.0447 0.064 Uiso calc U P R 0.21(5) D 1
H H92B 0.3298 0.7013 0.036 0.064 Uiso calc U P R 0.21(5) D 1
H H92C 0.2732 0.6913 0.1153 0.064 Uiso calc U P R 0.21(5) D 1
C C93 0.326(7) 0.616(2) 0.068(4) 0.048(8) Uani d U P D 0.21(5) D 1
H H93A 0.4024 0.6171 0.0388 0.072 Uiso calc U P DR 0.21(5) D 1
H H93B 0.2921 0.5854 0.0684 0.072 Uiso calc U P R 0.21(5) D 1
H H93C 0.3556 0.6251 0.1214 0.072 Uiso calc U P DR 0.21(5) D 1
C C90A 0.1845(17) 0.6548(6) 0.0144(11) 0.037(4) Uani d U P D 0.79(5) D 2
C C91A 0.164(3) 0.6528(7) -0.0739(10) 0.042(5) Uani d U P D 0.79(5) D 2
H H91D 0.0823 0.6691 -0.0942 0.063 Uiso calc U P R 0.79(5) D 2
H H91E 0.1547 0.6221 -0.0906 0.063 Uiso calc U P R 0.79(5) D 2
H H91F 0.2432 0.6658 -0.0933 0.063 Uiso calc U P R 0.79(5) D 2
C C92A 0.202(3) 0.7019(7) 0.0381(12) 0.042(5) Uani d U P D 0.79(5) D 2
H H92D 0.1197 0.7184 0.0179 0.064 Uiso calc U P R 0.79(5) D 2
H H92E 0.2801 0.7144 0.0176 0.064 Uiso calc U P R 0.79(5) D 2
H H92F 0.2159 0.7039 0.0944 0.064 Uiso calc U P R 0.79(5) D 2
C C93A 0.3149(19) 0.6300(8) 0.0462(13) 0.056(5) Uani d U P D 0.79(5) D 2
H H93D 0.3942 0.6465 0.0347 0.083 Uiso calc U P R 0.79(5) D 2
H H93E 0.3145 0.6009 0.0221 0.083 Uiso calc U P R 0.79(5) D 2
H H93F 0.3192 0.6266 0.1019 0.083 Uiso calc U P R 0.79(5) D 2
C C94 0.0521(11) 0.6376(3) 0.1277(6) 0.025(3) Uani d . . . 1.0 . .
H H94 0.1153 0.6548 0.1604 0.03 Uiso calc U . R 1.0 . .
C C95 0.4774(14) 0.3296(4) 0.1237(8) 0.052(4) Uani d . . . 1.0 . .
H H95A 0.3994 0.3496 0.1164 0.078 Uiso calc U . R 1.0 . .
H H95B 0.5614 0.3464 0.1241 0.078 Uiso calc U . R 1.0 . .
H H95C 0.4792 0.3141 0.1728 0.078 Uiso calc U . R 1.0 . .
C C96 0.466(2) 0.2984(6) 0.0623(9) 0.110(8) Uani d . . . 1.0 . .
H H96A 0.456 0.3143 0.0127 0.132 Uiso calc U . R 1.0 . .
H H96B 0.5505 0.2809 0.0662 0.132 Uiso calc U . R 1.0 . .
C C97 0.345(2) 0.2380(7) 0.0074(9) 0.111(8) Uani d . . . 1.0 . .
H H97A 0.4269 0.2191 0.016 0.134 Uiso calc U . R 1.0 . .
H H97B 0.3434 0.252 -0.0436 0.134 Uiso calc U . R 1.0 . .
C C98 0.2263(16) 0.2107(5) 0.0061(8) 0.071(5) Uani d . . . 1.0 . .
H H98A 0.2243 0.1979 0.0571 0.107 Uiso calc U . R 1.0 . .
H H98B 0.2292 0.1871 -0.0317 0.107 Uiso calc U . R 1.0 . .
H H98C 0.1446 0.2285 -0.0081 0.107 Uiso calc U . R 1.0 . .
C C99 0.4389(19) 0.6595(7) 0.2562(10) 0.098(5) Uani d U . D 1.0 . .
H H99 0.4707 0.6302 0.2638 0.118 Uiso calc U . R 1.0 . .
C C100 0.5989(16) 0.6656(6) 0.1682(10) 0.090(5) Uani d U . D 1.0 . .
H H10A 0.6239 0.6365 0.1897 0.134 Uiso calc U . R 1.0 . .
H H10B 0.6797 0.6843 0.1727 0.134 Uiso calc U . R 1.0 . .
H H10C 0.5614 0.6625 0.1139 0.134 Uiso calc U . DR 1.0 . .
C C101 0.4651(16) 0.7318(5) 0.1976(10) 0.079(5) Uani d U . D 1.0 . .
H H10D 0.3768 0.7385 0.2137 0.119 Uiso calc U . R 1.0 . .
H H10E 0.4621 0.7385 0.1428 0.119 Uiso calc U . R 1.0 . .
H H10F 0.5355 0.7497 0.2274 0.119 Uiso calc U . R 1.0 . .
N N7 0.4962(14) 0.6856(4) 0.2107(7) 0.073(3) Uani d U . D 1.0 . .
O O16 0.3439(13) 0.6724(4) 0.2895(6) 0.100(4) Uani d U . D 1.0 . .
C C102 0.459(3) 0.3440(11) 0.6481(18) 0.114(6) Uani d U P D 0.513(15) E 1
H H102 0.3914 0.3615 0.619 0.137 Uiso calc U P R 0.513(15) E 1
C C103 0.615(4) 0.3660(12) 0.5679(17) 0.085(8) Uani d U P D 0.513(15) E 1
H H10G 0.5333 0.3815 0.544 0.128 Uiso calc U P R 0.513(15) E 1
H H10H 0.6479 0.3467 0.5299 0.128 Uiso calc U P R 0.513(15) E 1
H H10I 0.6853 0.3874 0.5864 0.128 Uiso calc U P R 0.513(15) E 1
C C104 0.692(3) 0.3166(13) 0.6730(17) 0.088(8) Uani d U P D 0.513(15) E 1
H H10J 0.7444 0.3362 0.7102 0.132 Uiso calc U P R 0.513(15) E 1
H H10K 0.7508 0.3059 0.6363 0.132 Uiso calc U P R 0.513(15) E 1
H H10L 0.6589 0.2916 0.7002 0.132 Uiso calc U P R 0.513(15) E 1
N N8 0.581(3) 0.3396(9) 0.6332(15) 0.104(6) Uani d U P D 0.513(15) E 1
O O17 0.440(3) 0.3215(11) 0.7076(17) 0.154(8) Uani d U P D 0.513(15) E 1
C C2A 0.425(3) 0.3194(13) 0.6172(16) 0.116(6) Uani d U P D 0.487(15) E 2
H H2A 0.3585 0.3418 0.606 0.14 Uiso calc U P R 0.487(15) E 2
C C3A 0.590(5) 0.3684(12) 0.595(2) 0.107(8) Uani d U P D 0.487(15) E 2
H H3A1 0.5067 0.3839 0.5732 0.16 Uiso calc U P R 0.487(15) E 2
H H3A2 0.6517 0.3665 0.5563 0.16 Uiso calc U P R 0.487(15) E 2
H H3A3 0.6336 0.3845 0.6399 0.16 Uiso calc U P R 0.487(15) E 2
C C4A 0.655(4) 0.2915(14) 0.629(2) 0.118(9) Uani d U P D 0.487(15) E 2
H H4A1 0.7443 0.3049 0.6266 0.177 Uiso calc U P R 0.487(15) E 2
H H4A2 0.6546 0.2776 0.6791 0.177 Uiso calc U P R 0.487(15) E 2
H H4A3 0.6374 0.2694 0.5883 0.177 Uiso calc U P R 0.487(15) E 2
N N8A 0.555(3) 0.3240(11) 0.6181(15) 0.105(6) Uani d U P D 0.487(15) E 2
O O17A 0.402(3) 0.2795(13) 0.6341(18) 0.161(9) Uani d U P D 0.487(15) E 2
Mo Mo1 0.57834(9) 0.48979(3) 0.23477(5) 0.0241(2) Uani d . . . 1.0 . .
Mo Mo2 0.68468(9) 0.55487(3) 0.40288(5) 0.0281(3) Uani d . . . 1.0 . .
N N1 0.2316(8) 0.4254(3) 0.3651(4) 0.0163(19) Uani d . . . 1.0 . .
N N2 0.0945(8) 0.4231(3) 0.2543(4) 0.0142(18) Uani d . . . 1.0 . .
N N3 0.1306(7) 0.4916(3) 0.3180(4) 0.0157(17) Uani d . . . 1.0 . .
N N4 0.1630(9) 0.5828(3) 0.3412(5) 0.021(2) Uani d . . . 1.0 . .
N N5 0.1489(9) 0.6486(3) 0.4115(5) 0.026(2) Uani d . . . 1.0 . .
N N6 0.0292(9) 0.6437(3) 0.2927(5) 0.023(2) Uani d . . . 1.0 . .
O O1 0.6925(9) 0.4325(3) 0.4557(5) 0.053(2) Uani d . . . 1.0 . .
O O2 0.8818(8) 0.4268(3) 0.3807(5) 0.048(2) Uani d . . . 1.0 . .
O O3 0.7933(7) 0.4980(3) 0.4084(5) 0.044(2) Uani d . . . 1.0 . .
O O4 0.6556(8) 0.4481(3) 0.3190(5) 0.048(2) Uani d . . . 1.0 . .
O O5 0.6417(7) 0.4644(2) 0.1640(4) 0.0307(19) Uani d . . . 1.0 . .
O O6 0.4067(7) 0.4615(3) 0.2406(4) 0.032(2) Uani d . . . 1.0 . .
O O7 0.3940(7) 0.5017(3) 0.1953(4) 0.034(2) Uani d . . . 1.0 . .
O O8 0.6141(7) 0.5507(3) 0.2135(4) 0.0313(18) Uani d . . . 1.0 . .
O O9 0.7235(7) 0.5338(2) 0.2720(4) 0.0280(19) Uani d . . . 1.0 . .
O O10 0.5230(8) 0.5217(3) 0.3533(4) 0.0291(19) Uani d . . . 1.0 . .
O O11 0.5081(7) 0.5698(2) 0.3489(4) 0.0312(19) Uani d . . . 1.0 . .
O O12 0.6569(7) 0.5581(3) 0.4937(4) 0.048(2) Uani d . . . 1.0 . .
O O13 0.7400(7) 0.6126(2) 0.3784(4) 0.0321(19) Uani d . . . 1.0 . .
O O14 0.8566(7) 0.5836(3) 0.4007(4) 0.0322(19) Uani d . . . 1.0 . .
O O15 0.3571(9) 0.2703(3) 0.0628(5) 0.044(2) Uani d . . . 1.0 . .
S S1 0.7582(2) 0.44877(9) 0.39603(14) 0.0185(6) Uani d . . . 1.0 . .
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 C2 . . 114.8(7)
C15 C2 C3 . . 120.6(9)
C15 C2 C1 . . 117.8(8)
C3 C2 C1 . . 121.6(9)
C4 C3 C2 . . 121.0(10)
C3 C4 C9 . . 117.0(9)
C3 C4 C5A . . 121.2(14)
C9 C4 C5A . . 121.7(13)
C3 C4 C5 . . 121.4(13)
C9 C4 C5 . . 121.6(12)
C7 C5 C4 . . 111.(2)
C7 C5 C8 . . 108.5(17)
C4 C5 C8 . . 108.(2)
C7 C5 C6 . . 112.(2)
C4 C5 C6 . . 111.7(16)
C8 C5 C6 . . 106.(3)
C7A C5A C4 . . 107.(3)
C7A C5A C8A . . 109.(2)
C4 C5A C8A . . 113.(2)
C7A C5A C6A . . 111.(2)
C4 C5A C6A . . 108.0(19)
C8A C5A C6A . . 109.(3)
C10 C9 C4 . . 122.6(9)
C9 C10 C15 . . 118.6(9)
C9 C10 C11A . . 116.0(13)
C15 C10 C11A . . 125.3(14)
C9 C10 C11 . . 124.3(10)
C15 C10 C11 . . 116.9(10)
C13 C11 C14 . . 110.7(15)
C13 C11 C12 . . 105.0(14)
C14 C11 C12 . . 111.0(16)
C13 C11 C10 . . 110.9(13)
C14 C11 C10 . . 108.2(12)
C12 C11 C10 . . 111.1(13)
C13A C11A C14A . . 108.(2)
C13A C11A C12A . . 108.(2)
C14A C11A C12A . . 108.(2)
C13A C11A C10 . . 112.(2)
C14A C11A C10 . . 111.(2)
C12A C11A C10 . . 110.0(19)
C2 C15 C10 . . 120.2(9)
N1 C16 C17 . . 113.4(8)
N1 C16 C23 . . 101.9(7)
C17 C16 C23 . . 114.7(8)
C22 C17 C18 . . 118.5(10)
C22 C17 C16 . . 122.0(9)
C18 C17 C16 . . 119.4(10)
C17 C18 C19 . . 120.7(13)
C20 C19 C18 . . 120.0(14)
C19 C20 C21 . . 121.2(13)
C22 C21 C20 . . 117.8(13)
C17 C22 C21 . . 121.8(12)
N2 C23 C24 . . 115.1(8)
N2 C23 C16 . . 100.7(7)
C24 C23 C16 . . 113.2(8)
C25 C24 C29 . . 119.4(9)
C25 C24 C23 . . 118.5(9)
C29 C24 C23 . . 122.2(9)
C26 C25 C24 . . 120.2(10)
C25 C26 C27 . . 119.8(10)
C28 C27 C26 . . 121.2(11)
C27 C28 C29 . . 118.5(10)
C24 C29 C28 . . 120.9(10)
N2 C30 C31 . . 112.9(8)
C44 C31 C32 . . 119.7(9)
C44 C31 C30 . . 122.0(9)
C32 C31 C30 . . 118.2(9)
C33 C32 C31 . . 121.2(9)
C32 C33 C38 . . 118.0(9)
C32 C33 C34 . . 120.3(9)
C38 C33 C34 . . 121.6(9)
C36 C34 C35 . . 109.9(9)
C36 C34 C37 . . 107.2(9)
C35 C34 C37 . . 108.8(9)
C36 C34 C33 . . 109.6(8)
C35 C34 C33 . . 107.5(8)
C37 C34 C33 . . 113.8(9)
C39 C38 C33 . . 122.0(9)
C38 C39 C44 . . 119.0(9)
C38 C39 C40 . . 114.3(10)
C44 C39 C40 . . 126.6(11)
C38 C39 C40A . . 127.9(12)
C44 C39 C40A . . 112.8(12)
C41 C40 C39 . . 109.6(14)
C41 C40 C43 . . 107.4(16)
C39 C40 C43 . . 115.1(14)
C41 C40 C42 . . 106.6(16)
C39 C40 C42 . . 107.9(14)
C43 C40 C42 . . 109.9(15)
C43A C40A C41A . . 108.(2)
C43A C40A C39 . . 108.5(18)
C41A C40A C39 . . 110.9(18)
C43A C40A C42A . . 108.0(19)
C41A C40A C42A . . 107.(2)
C39 C40A C42A . . 114.0(19)
C39 C44 C31 . . 120.0(9)
N2 C45 N3 . . 125.8(9)
N2 C45 N1 . . 112.1(9)
N3 C45 N1 . . 122.1(9)
N3 C46 C47 . . 111.7(8)
N4 C47 C46 . . 106.8(8)
N4 C48 C49 . . 112.1(7)
N3 C49 C48 . . 109.1(8)
N4 C50 N6 . . 124.2(10)
N4 C50 N5 . . 122.7(11)
N6 C50 N5 . . 113.0(9)
N5 C51 C52 . . 112.4(8)
C53 C52 C65 . . 119.5(9)
C53 C52 C51 . . 118.0(9)
C65 C52 C51 . . 122.4(10)
C52 C53 C54 . . 122.4(10)
C59 C54 C53 . . 116.1(9)
C59 C54 C55 . . 119.7(9)
C53 C54 C55 . . 124.2(9)
C54 C55 C57 . . 109.3(9)
C54 C55 C56 . . 111.4(9)
C57 C55 C56 . . 109.3(10)
C54 C55 C58 . . 111.6(9)
C57 C55 C58 . . 108.4(9)
C56 C55 C58 . . 106.7(10)
C54 C59 C60 . . 123.9(10)
C65 C60 C59 . . 116.6(9)
C65 C60 C61 . . 121.7(10)
C59 C60 C61 . . 121.6(9)
C64 C61 C62 . . 108.9(11)
C64 C61 C60 . . 113.8(9)
C62 C61 C60 . . 109.9(9)
C64 C61 C63 . . 109.8(10)
C62 C61 C63 . . 107.3(10)
C60 C61 C63 . . 106.9(10)
C52 C65 C60 . . 121.4(10)
N5 C66 C67 . . 114.5(9)
N5 C66 C73 . . 103.0(8)
C67 C66 C73 . . 113.0(10)
C72 C67 C68 . . 120.2(11)
C72 C67 C66 . . 121.5(10)
C68 C67 C66 . . 118.3(11)
C69 C68 C67 . . 118.2(12)
C70 C69 C68 . . 122.8(12)
C69 C70 C71 . . 118.5(11)
C72 C71 C70 . . 120.4(12)
C67 C72 C71 . . 119.7(12)
N6 C73 C74 . . 112.7(8)
N6 C73 C66 . . 102.6(9)
C74 C73 C66 . . 114.8(9)
C75 C74 C79 . . 120.9(12)
C75 C74 C73 . . 118.8(11)
C79 C74 C73 . . 120.3(12)
C74 C75 C76 . . 120.2(13)
C77 C76 C75 . . 118.4(14)
C76 C77 C78 . . 121.3(14)
C79 C78 C77 . . 120.5(14)
C78 C79 C74 . . 118.6(14)
N6 C80 C81 . . 117.9(9)
C94 C81 C82 . . 119.1(9)
C94 C81 C80 . . 122.8(10)
C82 C81 C80 . . 118.0(9)
C83 C82 C81 . . 122.7(9)
C82 C83 C88 . . 117.2(10)
C82 C83 C84 . . 120.4(9)
C88 C83 C84 . . 122.3(9)
C85 C84 C83 . . 108.7(8)
C85 C84 C86 . . 107.6(10)
C83 C84 C86 . . 112.4(9)
C85 C84 C87 . . 109.0(9)
C83 C84 C87 . . 109.0(9)
C86 C84 C87 . . 110.1(9)
C83 C88 C89 . . 121.9(9)
C88 C89 C94 . . 118.4(9)
C88 C89 C90A . . 119.5(10)
C94 C89 C90A . . 122.0(11)
C88 C89 C90 . . 126.(2)
C94 C89 C90 . . 113.(2)
C92 C90 C91 . . 107.(3)
C92 C90 C89 . . 113.(4)
C91 C90 C89 . . 115.(4)
C92 C90 C93 . . 105.(3)
C91 C90 C93 . . 103.(3)
C89 C90 C93 . . 113.(4)
C92A C90A C93A . . 108.2(13)
C92A C90A C91A . . 108.2(12)
C93A C90A C91A . . 109.5(13)
C92A C90A C89 . . 111.4(13)
C93A C90A C89 . . 107.0(12)
C91A C90A C89 . . 112.4(12)
C81 C94 C89 . . 120.6(10)
O15 C96 C95 . . 112.9(13)
O15 C97 C98 . . 114.5(14)
O16 C99 N7 . . 121.1(19)
C99 N7 C101 . . 125.7(15)
C99 N7 C100 . . 116.5(15)
C101 N7 C100 . . 117.8(12)
O17 C102 N8 . . 111.(3)
C102 N8 C104 . . 130.(2)
C102 N8 C103 . . 115.(2)
C104 N8 C103 . . 114.(2)
O17A C2A N8A . . 108.(3)
C2A N8A C4A . . 128.(3)
C2A N8A C3A . . 112.(3)
C4A N8A C3A . . 120.(3)
O5 Mo1 O7 . . 105.1(3)
O5 Mo1 O6 . . 105.2(3)
O7 Mo1 O6 . . 44.7(3)
O5 Mo1 O8 . . 101.7(3)
O7 Mo1 O8 . . 86.5(3)
O6 Mo1 O8 . . 128.8(3)
O5 Mo1 O9 . . 103.0(3)
O7 Mo1 O9 . . 127.0(3)
O6 Mo1 O9 . . 151.8(3)
O8 Mo1 O9 . . 44.0(3)
O5 Mo1 O4 . . 96.3(4)
O7 Mo1 O4 . . 129.6(3)
O6 Mo1 O4 . . 86.0(3)
O8 Mo1 O4 . . 133.1(3)
O9 Mo1 O4 . . 89.9(3)
O5 Mo1 O10 . . 169.3(3)
O7 Mo1 O10 . . 85.2(3)
O6 Mo1 O10 . . 80.1(3)
O8 Mo1 O10 . . 81.4(3)
O9 Mo1 O10 . . 72.0(2)
O4 Mo1 O10 . . 74.5(3)
O12 Mo2 O13 . . 104.6(4)
O12 Mo2 O14 . . 104.9(3)
O13 Mo2 O14 . . 45.0(3)
O12 Mo2 O11 . . 101.5(4)
O13 Mo2 O11 . . 86.7(3)
O14 Mo2 O11 . . 129.3(3)
O12 Mo2 O10 . . 102.7(3)
O13 Mo2 O10 . . 127.4(3)
O14 Mo2 O10 . . 152.4(3)
O11 Mo2 O10 . . 44.0(3)
O12 Mo2 O3 . . 99.3(4)
O13 Mo2 O3 . . 128.8(3)
O14 Mo2 O3 . . 85.5(3)
O11 Mo2 O3 . . 131.6(3)
O10 Mo2 O3 . . 88.9(3)
O12 Mo2 O9 . . 168.4(4)
O13 Mo2 O9 . . 86.7(3)
O14 Mo2 O9 . . 81.2(3)
O11 Mo2 O9 . . 81.5(3)
O10 Mo2 O9 . . 71.4(3)
O3 Mo2 O9 . . 71.0(3)
C45 N1 C1 . . 125.7(8)
C45 N1 C16 . . 107.8(8)
C1 N1 C16 . . 124.5(8)
C45 N2 C30 . . 126.8(8)
C45 N2 C23 . . 109.8(8)
C30 N2 C23 . . 122.1(8)
C45 N3 C49 . . 123.8(8)
C45 N3 C46 . . 121.6(8)
C49 N3 C46 . . 113.4(8)
C50 N4 C48 . . 123.2(9)
C50 N4 C47 . . 123.5(8)
C48 N4 C47 . . 113.3(8)
C50 N5 C66 . . 108.7(9)
C50 N5 C51 . . 123.2(9)
C66 N5 C51 . . 116.7(9)
C50 N6 C80 . . 123.0(9)
C50 N6 C73 . . 107.8(8)
C80 N6 C73 . . 115.3(9)
S1 O3 Mo2 . . 135.2(4)
S1 O4 Mo1 . . 139.0(5)
O7 O6 Mo1 . . 66.8(4)
O6 O7 Mo1 . . 68.4(4)
O9 O8 Mo1 . . 70.8(4)
O8 O9 Mo1 . . 65.2(4)
O8 O9 Mo2 . . 111.3(4)
Mo1 O9 Mo2 . . 106.3(3)
O11 O10 Mo2 . . 65.7(4)
O11 O10 Mo1 . . 112.7(5)
Mo2 O10 Mo1 . . 108.3(3)
O10 O11 Mo2 . . 70.3(4)
O14 O13 Mo2 . . 68.1(4)
O13 O14 Mo2 . . 66.9(4)
C96 O15 C97 . . 115.5(12)
O1 S1 O2 . . 117.8(5)
O1 S1 O3 . . 110.9(5)
O2 S1 O3 . . 107.0(5)
O1 S1 O4 . . 108.9(5)
O2 S1 O4 . . 107.3(5)
O3 S1 O4 . . 103.9(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.452(11)
C1 C2 . 1.532(12)
C2 C15 . 1.376(13)
C2 C3 . 1.389(13)
C3 C4 . 1.387(13)
C4 C9 . 1.416(13)
C4 C5A . 1.528(18)
C4 C5 . 1.537(18)
C5 C7 . 1.52(4)
C5 C8 . 1.55(3)
C5 C6 . 1.56(2)
C5A C7A . 1.52(5)
C5A C8A . 1.54(3)
C5A C6A . 1.54(3)
C9 C10 . 1.371(13)
C10 C15 . 1.396(13)
C10 C11A . 1.55(2)
C10 C11 . 1.559(16)
C11 C13 . 1.51(2)
C11 C14 . 1.525(18)
C11 C12 . 1.553(19)
C11A C13A . 1.53(3)
C11A C14A . 1.53(2)
C11A C12A . 1.55(2)
C16 N1 . 1.500(12)
C16 C17 . 1.501(14)
C16 C23 . 1.531(13)
C17 C22 . 1.391(15)
C17 C18 . 1.397(15)
C18 C19 . 1.404(18)
C19 C20 . 1.35(2)
C20 C21 . 1.43(2)
C21 C22 . 1.394(15)
C23 N2 . 1.487(12)
C23 C24 . 1.510(13)
C24 C25 . 1.382(14)
C24 C29 . 1.383(13)
C25 C26 . 1.375(15)
C26 C27 . 1.376(15)
C27 C28 . 1.376(15)
C28 C29 . 1.389(14)
C30 N2 . 1.466(11)
C30 C31 . 1.511(13)
C31 C44 . 1.400(13)
C31 C32 . 1.402(13)
C32 C33 . 1.378(13)
C33 C38 . 1.407(14)
C33 C34 . 1.533(13)
C34 C36 . 1.513(14)
C34 C35 . 1.526(14)
C34 C37 . 1.526(14)
C38 C39 . 1.388(15)
C39 C44 . 1.392(13)
C39 C40 . 1.534(16)
C39 C40A . 1.547(19)
C40 C41 . 1.512(19)
C40 C43 . 1.540(19)
C40 C42 . 1.56(2)
C40A C43A . 1.52(2)
C40A C41A . 1.53(2)
C40A C42A . 1.57(3)
C45 N2 . 1.328(12)
C45 N3 . 1.340(12)
C45 N1 . 1.348(12)
C46 N3 . 1.477(11)
C46 C47 . 1.521(14)
C47 N4 . 1.478(12)
C48 N4 . 1.464(11)
C48 C49 . 1.523(13)
C49 N3 . 1.445(12)
C50 N4 . 1.335(13)
C50 N6 . 1.348(14)
C50 N5 . 1.365(13)
C51 N5 . 1.486(13)
C51 C52 . 1.511(14)
C52 C53 . 1.374(14)
C52 C65 . 1.394(14)
C53 C54 . 1.414(14)
C54 C59 . 1.395(14)
C54 C55 . 1.516(14)
C55 C57 . 1.519(15)
C55 C56 . 1.523(15)
C55 C58 . 1.540(15)
C59 C60 . 1.408(15)
C60 C65 . 1.408(14)
C60 C61 . 1.542(15)
C61 C64 . 1.506(16)
C61 C62 . 1.529(17)
C61 C63 . 1.554(16)
C66 N5 . 1.464(14)
C66 C67 . 1.520(14)
C66 C73 . 1.540(15)
C67 C72 . 1.378(16)
C67 C68 . 1.398(16)
C68 C69 . 1.379(16)
C69 C70 . 1.351(18)
C70 C71 . 1.398(17)
C71 C72 . 1.381(15)
C73 N6 . 1.494(12)
C73 C74 . 1.511(16)
C74 C75 . 1.375(17)
C74 C79 . 1.384(16)
C75 C76 . 1.416(19)
C76 C77 . 1.354(19)
C77 C78 . 1.392(19)
C78 C79 . 1.382(18)
C80 N6 . 1.442(13)
C80 C81 . 1.520(13)
C81 C94 . 1.371(14)
C81 C82 . 1.394(14)
C82 C83 . 1.385(13)
C83 C88 . 1.396(14)
C83 C84 . 1.533(15)
C84 C85 . 1.526(15)
C84 C86 . 1.534(13)
C84 C87 . 1.548(15)
C88 C89 . 1.399(14)
C89 C94 . 1.413(14)
C89 C90A . 1.540(14)
C89 C90 . 1.55(2)
C90 C92 . 1.50(3)
C90 C91 . 1.55(2)
C90 C93 . 1.56(2)
C90A C92A . 1.499(18)
C90A C93A . 1.538(17)
C90A C91A . 1.538(16)
C95 C96 . 1.43(2)
C96 O15 . 1.379(17)
C97 O15 . 1.379(17)
C97 C98 . 1.44(2)
C99 O16 . 1.240(18)
C99 N7 . 1.312(17)
C100 N7 . 1.477(16)
C101 N7 . 1.454(17)
C102 O17 . 1.28(2)
C102 N8 . 1.28(2)
C103 N8 . 1.48(2)
C104 N8 . 1.41(2)
C2A O17A . 1.28(3)
C2A N8A . 1.29(2)
C3A N8A . 1.47(2)
C4A N8A . 1.40(2)
Mo1 O5 . 1.659(7)
Mo1 O7 . 1.904(7)
Mo1 O6 . 1.926(7)
Mo1 O8 . 1.935(8)
Mo1 O9 . 2.013(7)
Mo1 O4 . 2.021(8)
Mo1 O10 . 2.428(7)
Mo2 O12 . 1.659(7)
Mo2 O13 . 1.909(7)
Mo2 O14 . 1.926(7)
Mo2 O11 . 1.932(7)
Mo2 O10 . 1.995(7)
Mo2 O3 . 2.036(8)
Mo2 O9 . 2.466(7)
O1 S1 . 1.399(8)
O2 S1 . 1.456(8)
O3 S1 . 1.550(8)
O4 S1 . 1.579(8)
O6 O7 . 1.458(10)
O8 O9 . 1.482(9)
O10 O11 . 1.473(10)
O13 O14 . 1.467(10)
