#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316161.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_4316161
loop_
_publ_author_name
'Malcolm H. Chisholm'
'Nathan J. Patmore'
'Carly R. Reed'
'Namrata Singh'
_publ_section_title
;
 Oxalate Bridged Triangles Incorporating Mo24+ Units. Electronic Structure
 and Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7116
_journal_page_last               7122
_journal_paper_doi               10.1021/ic1009237
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C96 H87 Mo6 N12 O24, 7(C6 H4 Cl2)'
_chemical_formula_sum            'C138 H108 Cl14 Mo6 N12 O24'
_chemical_formula_weight         3390.30
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.617(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7412(6)
_cell_length_b                   25.6515(9)
_cell_length_c                   32.0808(12)
_cell_measurement_reflns_used    8107
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.1775
_cell_measurement_theta_min      2.5035
_cell_volume                     13389.4(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            143133
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.9396
_exptl_absorpt_correction_T_min  0.8692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6808
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_platon_squeeze_details
; 
The unit cell contains an additional 20 1,2-dichloromethane 
molecules which have been treated as a diffuse contribution to
the overall scattering without specific atom positions by
SQUEEZE/PLATON.
;
_refine_diff_density_max         1.661
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1283
_refine_ls_number_reflns         23563
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0748
_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)+(0.1374P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2368
_reflns_number_gt                13100
_reflns_number_total             23563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1009237_si_002.cif
_cod_data_source_block           ComplexII
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_database_code               4316161
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
C1 C 0.4563(4) 0.3605(3) 0.8974(3) 0.0403(18) Uani 1 1 d . . .
C2 C 0.5355(4) 0.3310(3) 0.9115(2) 0.0375(17) Uani 1 1 d . . .
C3 C 0.5237(4) 0.1972(3) 0.9077(3) 0.0439(19) Uani 1 1 d . . .
C4 C 0.4401(5) 0.1697(3) 0.8941(3) 0.046(2) Uani 1 1 d . . .
C5 C 0.2580(5) 0.2379(3) 0.8603(3) 0.0436(18) Uani 1 1 d . . .
C6 C 0.2624(5) 0.2962(3) 0.8611(3) 0.0419(18) Uani 1 1 d . . .
C7 C 0.1378(4) 0.4283(3) 0.8391(2) 0.0404(18) Uani 1 1 d . . .
H7 H 0.0810 0.4358 0.8289 0.049 Uiso 1 1 calc R . .
C8 C 0.1148(4) 0.4291(3) 0.9086(2) 0.0423(18) Uani 1 1 d . . .
C9 C 0.0576(5) 0.4695(3) 0.9031(3) 0.053(2) Uani 1 1 d . . .
H9 H 0.0555 0.4948 0.8812 0.064 Uiso 1 1 calc R . .
C10 C 0.0029(5) 0.4728(4) 0.9303(3) 0.061(2) Uani 1 1 d . . .
H10 H -0.0358 0.5004 0.9267 0.073 Uiso 1 1 calc R . .
C11 C 0.0048(5) 0.4369(3) 0.9615(3) 0.050(2) Uani 1 1 d . . .
C12 C 0.0619(5) 0.3967(3) 0.9679(3) 0.057(2) Uani 1 1 d . . .
H12 H 0.0631 0.3719 0.9901 0.068 Uiso 1 1 calc R . .
C13 C 0.1169(5) 0.3928(3) 0.9421(3) 0.050(2) Uani 1 1 d . . .
H13 H 0.1566 0.3656 0.9469 0.060 Uiso 1 1 calc R . .
C14 C -0.1177(5) 0.4681(4) 0.9790(4) 0.086(3) Uani 1 1 d . . .
H14A H -0.1501 0.4636 1.0005 0.128 Uiso 1 1 calc R . .
H14B H -0.1515 0.4591 0.9506 0.128 Uiso 1 1 calc R . .
H14C H -0.0997 0.5044 0.9789 0.128 Uiso 1 1 calc R . .
C15 C 0.1527(5) 0.4304(3) 0.7672(3) 0.050(2) Uani 1 1 d . . .
C16 C 0.0987(6) 0.4707(4) 0.7515(3) 0.067(3) Uani 1 1 d . . .
H16 H 0.0820 0.4943 0.7706 0.080 Uiso 1 1 calc R . .
C17 C 0.0693(6) 0.4763(4) 0.7077(3) 0.071(3) Uani 1 1 d . . .
H17 H 0.0324 0.5040 0.6971 0.085 Uiso 1 1 calc R . .
C18 C 0.0917(6) 0.4436(4) 0.6798(3) 0.066(3) Uani 1 1 d . . .
C19 C 0.1466(7) 0.4060(4) 0.6946(3) 0.079(3) Uani 1 1 d . . .
H19 H 0.1648 0.3842 0.6748 0.094 Uiso 1 1 calc R . .
C20 C 0.1775(6) 0.3982(4) 0.7381(3) 0.072(3) Uani 1 1 d . . .
H20 H 0.2157 0.3709 0.7479 0.086 Uiso 1 1 calc R . .
C21 C 0.0807(8) 0.4176(5) 0.6055(4) 0.118(5) Uani 1 1 d . . .
H21A H 0.0514 0.4275 0.5764 0.177 Uiso 1 1 calc R . .
H21B H 0.0672 0.3816 0.6112 0.177 Uiso 1 1 calc R . .
H21C H 0.1401 0.4207 0.6082 0.177 Uiso 1 1 calc R . .
C22 C 0.3644(4) 0.5006(3) 0.8831(3) 0.0427(19) Uani 1 1 d . . .
H22 H 0.3891 0.5341 0.8880 0.051 Uiso 1 1 calc R . .
C23 C 0.3565(4) 0.4994(3) 0.9554(2) 0.0386(17) Uani 1 1 d . . .
C24 C 0.4204(5) 0.5356(3) 0.9708(3) 0.055(2) Uani 1 1 d . . .
H24 H 0.4545 0.5459 0.9524 0.066 Uiso 1 1 calc R . .
C25 C 0.4349(5) 0.5563(3) 1.0107(3) 0.049(2) Uani 1 1 d . . .
H25 H 0.4752 0.5828 1.0189 0.059 Uiso 1 1 calc R . .
C26 C 0.3908(5) 0.5388(3) 1.0396(3) 0.049(2) Uani 1 1 d . . .
C27 C 0.3265(5) 0.5032(3) 1.0266(3) 0.053(2) Uani 1 1 d . . .
H27 H 0.2947 0.4920 1.0459 0.063 Uiso 1 1 calc R . .
C28 C 0.3102(5) 0.4842(3) 0.9838(2) 0.0445(19) Uani 1 1 d . . .
H28 H 0.2663 0.4603 0.9744 0.053 Uiso 1 1 calc R . .
C29 C 0.3624(6) 0.5484(4) 1.1081(3) 0.067(3) Uani 1 1 d . . .
H29A H 0.3856 0.5648 1.1359 0.101 Uiso 1 1 calc R . .
H29B H 0.3591 0.5106 1.1118 0.101 Uiso 1 1 calc R . .
H29C H 0.3073 0.5624 1.0962 0.101 Uiso 1 1 calc R . .
C30 C 0.3844(6) 0.5047(3) 0.8132(3) 0.054(2) Uani 1 1 d . . .
C31 C 0.4650(6) 0.5266(4) 0.8225(3) 0.071(3) Uani 1 1 d . . .
H31 H 0.4992 0.5212 0.8503 0.085 Uiso 1 1 calc R . .
C32 C 0.4954(8) 0.5543(4) 0.7946(4) 0.093(4) Uani 1 1 d . . .
H32 H 0.5491 0.5687 0.8021 0.112 Uiso 1 1 calc R . .
C33 C 0.4436(10) 0.5611(5) 0.7531(5) 0.105(5) Uani 1 1 d . . .
C34 C 0.3674(8) 0.5411(4) 0.7418(3) 0.085(3) Uani 1 1 d . . .
H34 H 0.3338 0.5470 0.7139 0.102 Uiso 1 1 calc R . .
C35 C 0.3377(7) 0.5108(4) 0.7725(3) 0.073(3) Uani 1 1 d . . .
H35 H 0.2851 0.4949 0.7644 0.087 Uiso 1 1 calc R . .
C36 C 0.4347(8) 0.5998(7) 0.6939(5) 0.141(6) Uani 1 1 d . . .
H36A H 0.4558 0.6213 0.6736 0.212 Uiso 1 1 calc R . .
H36B H 0.3856 0.6163 0.6996 0.212 Uiso 1 1 calc R . .
H36C H 0.4204 0.5651 0.6815 0.212 Uiso 1 1 calc R . .
C37 C 0.7784(5) 0.3341(3) 0.9572(3) 0.048(2) Uani 1 1 d . . .
H37 H 0.8177 0.3611 0.9655 0.058 Uiso 1 1 calc R . .
C38 C 0.7660(5) 0.3302(3) 1.0301(3) 0.051(2) Uani 1 1 d . . .
C39 C 0.7618(5) 0.3815(4) 1.0412(3) 0.064(2) Uani 1 1 d . . .
H39 H 0.7458 0.4069 1.0194 0.077 Uiso 1 1 calc R . .
C40 C 0.7806(6) 0.3971(4) 1.0843(3) 0.071(3) Uani 1 1 d . . .
H40 H 0.7784 0.4331 1.0911 0.085 Uiso 1 1 calc R . .
C41 C 0.8012(6) 0.3629(4) 1.1155(3) 0.069(3) Uani 1 1 d . . .
C42 C 0.8132(7) 0.3085(4) 1.1049(4) 0.086(3) Uani 1 1 d . . .
H42 H 0.8341 0.2839 1.1269 0.104 Uiso 1 1 calc R . .
C43 C 0.7944(7) 0.2938(4) 1.0638(4) 0.081(3) Uani 1 1 d . . .
H43 H 0.8002 0.2582 1.0569 0.097 Uiso 1 1 calc R . .
C44 C 0.8094(8) 0.4232(5) 1.1676(3) 0.114(5) Uani 1 1 d . . .
H44A H 0.8250 0.4285 1.1987 0.170 Uiso 1 1 calc R . .
H44B H 0.7511 0.4316 1.1568 0.170 Uiso 1 1 calc R . .
H44C H 0.8426 0.4459 1.1538 0.170 Uiso 1 1 calc R . .
C45 C 0.7981(5) 0.3409(3) 0.8881(3) 0.047(2) Uani 1 1 d . . .
C46 C 0.8834(5) 0.3457(4) 0.8976(3) 0.066(3) Uani 1 1 d . . .
H46 H 0.9148 0.3349 0.9249 0.079 Uiso 1 1 calc R . .
C47 C 0.9240(6) 0.3665(4) 0.8672(3) 0.073(3) Uani 1 1 d . . .
H47 H 0.9823 0.3690 0.8740 0.088 Uiso 1 1 calc R . .
C48 C 0.8783(5) 0.3832(4) 0.8276(3) 0.059(2) Uani 1 1 d . . .
C49 C 0.7933(6) 0.3790(4) 0.8177(3) 0.064(2) Uani 1 1 d . . .
H49 H 0.7622 0.3912 0.7908 0.076 Uiso 1 1 calc R . .
C50 C 0.7529(6) 0.3569(3) 0.8473(3) 0.058(2) Uani 1 1 d . . .
H50 H 0.6949 0.3527 0.8397 0.070 Uiso 1 1 calc R . .
C51 C 0.8780(6) 0.4168(4) 0.7584(3) 0.083(3) Uani 1 1 d . . .
H51A H 0.9156 0.4307 0.7418 0.124 Uiso 1 1 calc R . .
H51B H 0.8364 0.4432 0.7600 0.124 Uiso 1 1 calc R . .
H51C H 0.8510 0.3855 0.7443 0.124 Uiso 1 1 calc R . .
C52 C 0.7622(5) 0.1724(3) 0.9488(3) 0.048(2) Uani 1 1 d . . .
H52 H 0.7964 0.1425 0.9539 0.058 Uiso 1 1 calc R . .
C53 C 0.7433(5) 0.1637(3) 1.0197(3) 0.051(2) Uani 1 1 d . . .
C54 C 0.8173(5) 0.1426(3) 1.0390(3) 0.060(2) Uani 1 1 d . . .
H54 H 0.8630 0.1478 1.0267 0.073 Uiso 1 1 calc R . .
C55 C 0.8269(5) 0.1139(4) 1.0761(3) 0.064(2) Uani 1 1 d . . .
H55 H 0.8781 0.0974 1.0877 0.077 Uiso 1 1 calc R . .
C56 C 0.7659(6) 0.1088(4) 1.0962(3) 0.068(3) Uani 1 1 d . . .
C57 C 0.6902(6) 0.1324(4) 1.0793(3) 0.077(3) Uani 1 1 d . . .
H57 H 0.6466 0.1299 1.0936 0.093 Uiso 1 1 calc R . .
C58 C 0.6803(6) 0.1597(3) 1.0411(3) 0.066(3) Uani 1 1 d . . .
H58 H 0.6291 0.1761 1.0292 0.080 Uiso 1 1 calc R . .
C59 C 0.8381(7) 0.0475(5) 1.1472(3) 0.093(4) Uani 1 1 d . . .
H59A H 0.8351 0.0306 1.1742 0.139 Uiso 1 1 calc R . .
H59B H 0.8892 0.0676 1.1515 0.139 Uiso 1 1 calc R . .
H59C H 0.8372 0.0209 1.1252 0.139 Uiso 1 1 calc R . .
C60 C 0.7852(5) 0.1756(3) 0.8797(3) 0.053(2) Uani 1 1 d . . .
C61 C 0.7877(6) 0.1229(4) 0.8710(3) 0.072(3) Uani 1 1 d . . .
H61 H 0.7641 0.0987 0.8871 0.087 Uiso 1 1 calc R . .
C62 C 0.8246(6) 0.1049(4) 0.8387(3) 0.075(3) Uani 1 1 d . . .
H62 H 0.8271 0.0685 0.8336 0.090 Uiso 1 1 calc R . .
C63 C 0.8570(5) 0.1394(4) 0.8145(3) 0.059(2) Uani 1 1 d . . .
C64 C 0.8496(6) 0.1917(4) 0.8201(3) 0.080(3) Uani 1 1 d . . .
H64 H 0.8699 0.2153 0.8022 0.096 Uiso 1 1 calc R . .
C65 C 0.8130(6) 0.2110(4) 0.8514(4) 0.083(3) Uani 1 1 d . . .
H65 H 0.8062 0.2475 0.8541 0.099 Uiso 1 1 calc R . .
C66 C 0.9242(6) 0.1535(5) 0.7574(4) 0.093(4) Uani 1 1 d . . .
H66A H 0.9508 0.1343 0.7380 0.139 Uiso 1 1 calc R . .
H66B H 0.9635 0.1779 0.7746 0.139 Uiso 1 1 calc R . .
H66C H 0.8770 0.1729 0.7406 0.139 Uiso 1 1 calc R . .
C67 C 0.3377(5) 0.0308(3) 0.8776(3) 0.062(3) Uani 1 1 d . . .
H67 H 0.3575 -0.0040 0.8822 0.074 Uiso 1 1 calc R . .
C68 C 0.3315(9) 0.0315(5) 0.9505(4) 0.115(2) Uani 1 1 d U . .
C69 C 0.3820(9) -0.0044(5) 0.9649(4) 0.121(2) Uani 1 1 d U . .
H69 H 0.4196 -0.0137 0.9481 0.145 Uiso 1 1 calc R . .
C70 C 0.3877(9) -0.0312(5) 1.0028(4) 0.120(2) Uani 1 1 d U . .
H70 H 0.4262 -0.0589 1.0096 0.145 Uiso 1 1 calc R . .
C71 C 0.3466(10) -0.0211(5) 1.0270(5) 0.119(2) Uani 1 1 d U . .
C72 C 0.2777(9) 0.0137(5) 1.0147(4) 0.121(2) Uani 1 1 d U . .
H72 H 0.2401 0.0199 1.0322 0.145 Uiso 1 1 calc R . .
C73 C 0.2708(9) 0.0381(5) 0.9740(4) 0.118(2) Uani 1 1 d U . .
H73 H 0.2242 0.0593 0.9624 0.142 Uiso 1 1 calc R . .
C74 C 0.4066(8) -0.0801(6) 1.0830(4) 0.134(5) Uani 1 1 d . . .
H74A H 0.3965 -0.0953 1.1093 0.201 Uiso 1 1 calc R . .
H74B H 0.4607 -0.0633 1.0894 0.201 Uiso 1 1 calc R . .
H74C H 0.4051 -0.1077 1.0617 0.201 Uiso 1 1 calc R . .
C75 C 0.3564(6) 0.0217(4) 0.8092(3) 0.0662(15) Uani 1 1 d U . .
C76 C 0.4264(6) -0.0059(4) 0.8170(3) 0.0710(16) Uani 1 1 d U . .
H76 H 0.4617 -0.0032 0.8448 0.085 Uiso 1 1 calc R . .
C77 C 0.4515(6) -0.0382(4) 0.7874(3) 0.0708(16) Uani 1 1 d U . .
H77 H 0.5017 -0.0572 0.7946 0.085 Uiso 1 1 calc R . .
C78 C 0.3984(6) -0.0411(4) 0.7462(3) 0.0691(16) Uani 1 1 d U . .
C79 C 0.3301(6) -0.0095(4) 0.7357(3) 0.0701(16) Uani 1 1 d U . .
H79 H 0.2972 -0.0089 0.7072 0.084 Uiso 1 1 calc R . .
C80 C 0.3096(6) 0.0216(4) 0.7671(3) 0.0686(15) Uani 1 1 d U . .
H80 H 0.2625 0.0433 0.7597 0.082 Uiso 1 1 calc R . .
C81 C 0.4877(7) -0.1021(4) 0.7237(3) 0.086(3) Uani 1 1 d . . .
H81A H 0.4902 -0.1236 0.6988 0.130 Uiso 1 1 calc R . .
H81B H 0.4897 -0.1245 0.7486 0.130 Uiso 1 1 calc R . .
H81C H 0.5345 -0.0780 0.7298 0.130 Uiso 1 1 calc R . .
C82 C 0.1185(5) 0.1069(3) 0.8359(3) 0.052(2) Uani 1 1 d . . .
H82 H 0.0617 0.0994 0.8256 0.063 Uiso 1 1 calc R . .
C83 C 0.0983(5) 0.1028(3) 0.9074(3) 0.052(2) Uani 1 1 d . . .
C84 C 0.0373(5) 0.0647(4) 0.8994(3) 0.061(2) Uani 1 1 d . . .
H84 H 0.0287 0.0448 0.8737 0.073 Uiso 1 1 calc R . .
C85 C -0.0103(5) 0.0553(4) 0.9280(3) 0.068(3) Uani 1 1 d . . .
H85 H -0.0541 0.0309 0.9211 0.082 Uiso 1 1 calc R . .
C86 C 0.0055(6) 0.0813(4) 0.9670(4) 0.070(3) Uani 1 1 d . . .
C87 C 0.0667(8) 0.1192(4) 0.9749(4) 0.098(4) Uani 1 1 d . . .
H87 H 0.0774 0.1382 1.0010 0.117 Uiso 1 1 calc R . .
C88 C 0.1113(7) 0.1291(4) 0.9455(3) 0.085(3) Uani 1 1 d . . .
H88 H 0.1528 0.1551 0.9516 0.102 Uiso 1 1 calc R . .
C89 C -0.1041(7) 0.0378(4) 0.9879(4) 0.086(3) Uani 1 1 d . . .
H89A H -0.1322 0.0367 1.0115 0.129 Uiso 1 1 calc R . .
H89B H -0.0812 0.0034 0.9844 0.129 Uiso 1 1 calc R . .
H89C H -0.1434 0.0477 0.9613 0.129 Uiso 1 1 calc R . .
C90 C 0.1295(4) 0.1055(3) 0.7646(3) 0.0441(19) Uani 1 1 d . . .
C91 C 0.0900(5) 0.0594(3) 0.7493(3) 0.056(2) Uani 1 1 d . . .
H91 H 0.0863 0.0322 0.7688 0.067 Uiso 1 1 calc R . .
C92 C 0.0564(6) 0.0525(3) 0.7066(3) 0.065(3) Uani 1 1 d . . .
H92 H 0.0310 0.0201 0.6970 0.079 Uiso 1 1 calc R . .
C93 C 0.0583(6) 0.0919(3) 0.6766(3) 0.064(3) Uani 1 1 d . . .
C94 C 0.0992(7) 0.1379(4) 0.6928(4) 0.082(3) Uani 1 1 d . . .
H94 H 0.1027 0.1656 0.6736 0.098 Uiso 1 1 calc R . .
C95 C 0.1345(6) 0.1438(4) 0.7358(3) 0.068(3) Uani 1 1 d . . .
H95 H 0.1629 0.1752 0.7457 0.082 Uiso 1 1 calc R . .
C96 C 0.0199(7) 0.1234(4) 0.6042(3) 0.097(4) Uani 1 1 d . . .
H96A H -0.0093 0.1111 0.5757 0.146 Uiso 1 1 calc R . .
H96B H 0.0765 0.1325 0.6037 0.146 Uiso 1 1 calc R . .
H96C H -0.0081 0.1541 0.6121 0.146 Uiso 1 1 calc R . .
C97 C 0.6767(6) 0.2288(3) 0.7199(3) 0.124(5) Uiso 1 1 d G . .
C98 C 0.6476(6) 0.2680(4) 0.7424(3) 0.112(4) Uiso 1 1 d G . .
C99 C 0.6513(6) 0.3198(3) 0.7302(3) 0.133(5) Uiso 1 1 d G . .
H99 H 0.6314 0.3465 0.7456 0.160 Uiso 1 1 calc R . .
C100 C 0.6841(6) 0.3324(3) 0.6955(3) 0.132(5) Uiso 1 1 d G . .
H100 H 0.6866 0.3678 0.6872 0.158 Uiso 1 1 calc R . .
C101 C 0.7132(6) 0.2932(5) 0.6730(3) 0.170(7) Uiso 1 1 d G . .
H101 H 0.7356 0.3019 0.6493 0.204 Uiso 1 1 calc R . .
C102 C 0.7095(6) 0.2415(4) 0.6852(3) 0.149(6) Uiso 1 1 d G . .
H102 H 0.7293 0.2147 0.6698 0.178 Uiso 1 1 calc R . .
C103 C 0.0850(7) 0.2797(4) 0.7146(3) 0.135(5) Uiso 1 1 d G . .
C104 C 0.0026(8) 0.2869(4) 0.6946(3) 0.149(6) Uiso 1 1 d G . .
C105 C -0.0545(6) 0.2951(5) 0.7191(4) 0.189(8) Uiso 1 1 d G . .
H105 H -0.1108 0.3001 0.7055 0.227 Uiso 1 1 calc R . .
C106 C -0.0292(6) 0.2961(4) 0.7636(4) 0.226(10) Uiso 1 1 d G . .
H106 H -0.0683 0.3018 0.7804 0.271 Uiso 1 1 calc R . .
C107 C 0.0532(6) 0.2889(3) 0.7836(3) 0.081(3) Uiso 1 1 d G . .
H107 H 0.0705 0.2896 0.8140 0.097 Uiso 1 1 calc R . .
C108 C 0.1103(5) 0.2807(4) 0.7591(3) 0.163(7) Uiso 1 1 d G . .
H108 H 0.1666 0.2757 0.7727 0.196 Uiso 1 1 calc R . .
N1 N 0.1698(4) 0.4225(2) 0.8805(2) 0.0434(15) Uani 1 1 d . . .
N2 N 0.1861(4) 0.4235(2) 0.8117(2) 0.0451(16) Uani 1 1 d . . .
N3 N 0.3393(3) 0.4761(2) 0.91396(19) 0.0384(14) Uani 1 1 d . . .
N4 N 0.3541(4) 0.4774(2) 0.8453(2) 0.0469(16) Uani 1 1 d . . .
N5 N 0.7434(4) 0.3119(2) 0.9861(2) 0.0467(16) Uani 1 1 d . . .
N6 N 0.7576(4) 0.3181(2) 0.9175(2) 0.0432(15) Uani 1 1 d . . .
N7 N 0.7267(4) 0.1912(2) 0.9797(2) 0.0476(16) Uani 1 1 d . . .
N8 N 0.7480(4) 0.1968(2) 0.9120(2) 0.0491(17) Uani 1 1 d . . .
N9 N 0.3178(4) 0.0558(3) 0.9093(2) 0.0536(18) Uani 1 1 d . . .
N10 N 0.3312(4) 0.0517(2) 0.8404(2) 0.0532(18) Uani 1 1 d . . .
N11 N 0.1508(4) 0.1122(3) 0.8780(3) 0.0578(19) Uani 1 1 d . . .
N12 N 0.1667(4) 0.1122(2) 0.8083(2) 0.0503(17) Uani 1 1 d . . .
O1 O 0.4150(3) 0.36997(17) 0.92560(15) 0.0365(11) Uani 1 1 d . . .
O2 O 0.4316(3) 0.37155(17) 0.85845(15) 0.0364(11) Uani 1 1 d . . .
O3 O 0.5580(3) 0.31729(18) 0.95025(16) 0.0415(12) Uani 1 1 d . . .
O4 O 0.5731(3) 0.31846(19) 0.88358(16) 0.0423(12) Uani 1 1 d . . .
O5 O 0.5469(3) 0.20716(19) 0.94777(17) 0.0445(13) Uani 1 1 d . . .
O6 O 0.5617(3) 0.2088(2) 0.88036(17) 0.0449(13) Uani 1 1 d . . .
O7 O 0.3995(3) 0.16008(19) 0.92205(17) 0.0469(13) Uani 1 1 d . . .
O8 O 0.4158(3) 0.1583(2) 0.85484(17) 0.0480(13) Uani 1 1 d . . .
O9 O 0.2498(3) 0.21472(19) 0.89422(17) 0.0442(13) Uani 1 1 d . . .
O10 O 0.2653(3) 0.2137(2) 0.82691(17) 0.0498(14) Uani 1 1 d . . .
O11 O 0.2586(3) 0.31929(17) 0.89562(16) 0.0378(11) Uani 1 1 d . . .
O12 O 0.2774(3) 0.31967(18) 0.82883(16) 0.0427(12) Uani 1 1 d . . .
O13 O -0.0485(3) 0.4352(2) 0.9889(2) 0.0665(17) Uani 1 1 d . . .
O14 O 0.0564(5) 0.4520(3) 0.6362(2) 0.094(2) Uani 1 1 d . . .
O15 O 0.4131(3) 0.5591(2) 1.07983(19) 0.0606(16) Uani 1 1 d . . .
O16 O 0.4858(6) 0.5959(4) 0.7264(3) 0.118(3) Uani 1 1 d . . .
O17 O 0.8227(5) 0.3720(3) 1.1584(2) 0.093(2) Uani 1 1 d . . .
O18 O 0.9235(4) 0.4040(3) 0.8009(2) 0.0735(18) Uani 1 1 d . . .
O19 O 0.7693(5) 0.0817(3) 1.1337(2) 0.086(2) Uani 1 1 d . . .
O20 O 0.8967(4) 0.1174(3) 0.7853(2) 0.0708(18) Uani 1 1 d . . .
O21 O 0.3482(7) -0.0444(5) 1.0674(4) 0.174(5) Uani 1 1 d . . .
O22 O 0.4141(5) -0.0734(3) 0.7148(2) 0.083(2) Uani 1 1 d . . .
O23 O -0.0389(4) 0.0756(3) 0.9975(2) 0.078(2) Uani 1 1 d . . .
O24 O 0.0206(4) 0.0826(3) 0.6353(2) 0.080(2) Uani 1 1 d . . .
Cl1 Cl 0.6685(3) 0.16230(18) 0.73114(14) 0.1492(15) Uiso 1 1 d . . .
Cl2 Cl 0.6125(2) 0.25065(15) 0.78842(13) 0.1240(12) Uiso 1 1 d . . .
Cl3 Cl 0.1562(4) 0.2708(2) 0.6834(2) 0.204(2) Uiso 1 1 d . . .
Cl4 Cl -0.0287(6) 0.2909(4) 0.6444(3) 0.321(4) Uiso 1 1 d . . .
Mo1 Mo 0.29336(4) 0.39937(2) 0.90101(2) 0.03546(17) Uani 1 1 d . . .
Mo2 Mo 0.30955(4) 0.40066(2) 0.83822(2) 0.03871(18) Uani 1 1 d . . .
Mo3 Mo 0.64988(4) 0.25754(3) 0.96473(2) 0.04011(19) Uani 1 1 d . . .
Mo4 Mo 0.66503(4) 0.26047(3) 0.90174(2) 0.04015(19) Uani 1 1 d . . .
Mo5 Mo 0.27682(4) 0.13356(3) 0.89738(2) 0.0471(2) Uani 1 1 d . . .
Mo6 Mo 0.29164(4) 0.13210(3) 0.83400(2) 0.0478(2) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
O2 C1 O1 123.6(7) . . ?
O2 C1 C2 118.3(6) . . ?
O1 C1 C2 118.0(7) . . ?
O4 C2 O3 123.3(7) . . ?
O4 C2 C1 118.3(7) . . ?
O3 C2 C1 118.2(7) . . ?
O6 C3 O5 125.5(7) . . ?
O6 C3 C4 119.7(8) . . ?
O5 C3 C4 114.8(7) . . ?
O8 C4 O7 123.9(7) . . ?
O8 C4 C3 116.6(7) . . ?
O7 C4 C3 119.5(7) . . ?
O10 C5 O9 122.9(7) . . ?
O10 C5 C6 119.2(7) . . ?
O9 C5 C6 117.8(7) . . ?
O12 C6 O11 123.2(7) . . ?
O12 C6 C5 118.5(7) . . ?
O11 C6 C5 118.0(7) . . ?
N1 C7 N2 119.3(7) . . ?
N1 C7 H7 120.3 . . ?
N2 C7 H7 120.3 . . ?
C9 C8 C13 118.5(7) . . ?
C9 C8 N1 122.1(7) . . ?
C13 C8 N1 119.4(6) . . ?
C8 C9 C10 119.6(8) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.9(8) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.6(7) . . ?
C10 C11 O13 125.5(7) . . ?
C12 C11 O13 113.9(8) . . ?
C13 C12 C11 119.9(8) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.5(7) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O13 C14 H14A 109.5 . . ?
O13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.1(8) . . ?
C20 C15 N2 119.8(7) . . ?
C16 C15 N2 121.9(8) . . ?
C17 C16 C15 119.5(9) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 121.7(9) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 119.2(9) . . ?
C17 C18 O14 116.8(8) . . ?
C19 C18 O14 124.0(9) . . ?
C18 C19 C20 121.7(9) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C15 C20 C19 119.7(9) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
O14 C21 H21A 109.5 . . ?
O14 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O14 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 N4 118.4(7) . . ?
N3 C22 H22 120.8 . . ?
N4 C22 H22 120.8 . . ?
C28 C23 C24 116.7(7) . . ?
C28 C23 N3 118.3(7) . . ?
C24 C23 N3 124.9(7) . . ?
C25 C24 C23 122.7(8) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C24 C25 C26 119.9(8) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
O15 C26 C25 116.0(7) . . ?
O15 C26 C27 123.5(7) . . ?
C25 C26 C27 120.4(8) . . ?
C26 C27 C28 118.1(7) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C23 C28 C27 122.0(7) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
O15 C29 H29A 109.5 . . ?
O15 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O15 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 117.0(9) . . ?
C35 C30 N4 121.6(8) . . ?
C31 C30 N4 121.4(8) . . ?
C32 C31 C30 124.1(11) . . ?
C32 C31 H31 117.9 . . ?
C30 C31 H31 117.9 . . ?
C31 C32 C33 116.8(12) . . ?
C31 C32 H32 121.6 . . ?
C33 C32 H32 121.6 . . ?
C34 C33 C32 122.6(11) . . ?
C34 C33 O16 127.5(14) . . ?
C32 C33 O16 109.7(13) . . ?
C33 C34 C35 118.8(11) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C30 C35 C34 120.5(10) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
O16 C36 H36A 109.5 . . ?
O16 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O16 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 N5 118.9(7) . . ?
N6 C37 H37 120.5 . . ?
N5 C37 H37 120.5 . . ?
C39 C38 C43 117.5(9) . . ?
C39 C38 N5 123.2(8) . . ?
C43 C38 N5 119.3(8) . . ?
C38 C39 C40 121.3(9) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 C39 121.1(9) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 O17 128.0(9) . . ?
C40 C41 C42 119.1(9) . . ?
O17 C41 C42 112.5(9) . . ?
C43 C42 C41 119.2(10) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C38 121.5(10) . . ?
C42 C43 H43 119.3 . . ?
C38 C43 H43 119.3 . . ?
O17 C44 H44A 109.5 . . ?
O17 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O17 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 118.4(8) . . ?
C46 C45 N6 121.3(8) . . ?
C50 C45 N6 120.2(7) . . ?
C45 C46 C47 121.1(9) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C48 C47 C46 119.7(9) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
O18 C48 C47 115.1(8) . . ?
O18 C48 C49 124.8(9) . . ?
C47 C48 C49 120.1(8) . . ?
C48 C49 C50 120.4(9) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C45 120.3(8) . . ?
C49 C50 H50 119.9 . . ?
C45 C50 H50 119.9 . . ?
O18 C51 H51A 109.5 . . ?
O18 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O18 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N8 C52 N7 118.2(7) . . ?
N8 C52 H52 120.9 . . ?
N7 C52 H52 120.9 . . ?
C54 C53 C58 117.4(8) . . ?
C54 C53 N7 124.6(7) . . ?
C58 C53 N7 117.9(8) . . ?
C53 C54 C55 121.1(8) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C56 C55 C54 121.5(9) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C55 C56 O19 126.3(9) . . ?
C55 C56 C57 119.8(9) . . ?
O19 C56 C57 113.9(8) . . ?
C58 C57 C56 118.2(9) . . ?
C58 C57 H57 120.9 . . ?
C56 C57 H57 120.9 . . ?
C57 C58 C53 121.8(9) . . ?
C57 C58 H58 119.1 . . ?
C53 C58 H58 119.1 . . ?
O19 C59 H59A 109.5 . . ?
O19 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O19 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C65 117.5(8) . . ?
C61 C60 N8 123.6(8) . . ?
C65 C60 N8 118.5(8) . . ?
C60 C61 C62 120.7(9) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C63 C62 C61 120.4(9) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 120.1(9) . . ?
C64 C63 O20 123.9(9) . . ?
C62 C63 O20 115.9(8) . . ?
C63 C64 C65 120.9(10) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C60 119.8(10) . . ?
C64 C65 H65 120.1 . . ?
C60 C65 H65 120.1 . . ?
O20 C66 H66A 109.5 . . ?
O20 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O20 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N10 C67 N9 122.2(8) . . ?
N10 C67 H67 118.9 . . ?
N9 C67 H67 118.9 . . ?
C69 C68 C73 113.5(13) . . ?
C69 C68 N9 127.2(13) . . ?
C73 C68 N9 117.5(12) . . ?
C68 C69 C70 126.0(15) . . ?
C68 C69 H69 117.0 . . ?
C70 C69 H69 117.0 . . ?
C71 C70 C69 122.6(15) . . ?
C71 C70 H70 118.7 . . ?
C69 C70 H70 118.7 . . ?
C70 C71 O21 128.1(14) . . ?
C70 C71 C72 120.7(15) . . ?
O21 C71 C72 110.7(12) . . ?
C73 C72 C71 114.2(13) . . ?
C73 C72 H72 122.9 . . ?
C71 C72 H72 122.9 . . ?
C68 C73 C72 121.4(13) . . ?
C68 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
O21 C74 H74A 109.5 . . ?
O21 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O21 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C80 116.7(9) . . ?
C76 C75 N10 123.4(9) . . ?
C80 C75 N10 119.8(9) . . ?
C75 C76 C77 125.1(10) . . ?
C75 C76 H76 117.5 . . ?
C77 C76 H76 117.5 . . ?
C76 C77 C78 116.3(10) . . ?
C76 C77 H77 121.9 . . ?
C78 C77 H77 121.9 . . ?
O22 C78 C79 117.8(9) . . ?
O22 C78 C77 122.0(9) . . ?
C79 C78 C77 120.2(9) . . ?
C78 C79 C80 119.5(10) . . ?
C78 C79 H79 120.3 . . ?
C80 C79 H79 120.3 . . ?
C79 C80 C75 121.7(10) . . ?
C79 C80 H80 119.1 . . ?
C75 C80 H80 119.1 . . ?
O22 C81 H81A 109.5 . . ?
O22 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O22 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N12 C82 N11 119.6(8) . . ?
N12 C82 H82 120.2 . . ?
N11 C82 H82 120.2 . . ?
C88 C83 C84 117.9(9) . . ?
C88 C83 N11 120.4(8) . . ?
C84 C83 N11 121.6(8) . . ?
C85 C84 C83 121.0(9) . . ?
C85 C84 H84 119.5 . . ?
C83 C84 H84 119.5 . . ?
C84 C85 C86 120.2(9) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
O23 C86 C87 116.4(9) . . ?
O23 C86 C85 125.0(9) . . ?
C87 C86 C85 118.4(9) . . ?
C88 C87 C86 120.4(10) . . ?
C88 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C87 C88 C83 122.0(10) . . ?
C87 C88 H88 119.0 . . ?
C83 C88 H88 119.0 . . ?
O23 C89 H89A 109.5 . . ?
O23 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O23 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C95 C90 C91 118.3(8) . . ?
C95 C90 N12 120.3(7) . . ?
C91 C90 N12 121.4(7) . . ?
C92 C91 C90 121.1(8) . . ?
C92 C91 H91 119.5 . . ?
C90 C91 H91 119.5 . . ?
C91 C92 C93 121.7(8) . . ?
C91 C92 H92 119.2 . . ?
C93 C92 H92 119.2 . . ?
O24 C93 C92 117.8(8) . . ?
O24 C93 C94 126.1(9) . . ?
C92 C93 C94 116.2(9) . . ?
C95 C94 C93 121.5(9) . . ?
C95 C94 H94 119.3 . . ?
C93 C94 H94 119.3 . . ?
C90 C95 C94 121.2(8) . . ?
C90 C95 H95 119.4 . . ?
C94 C95 H95 119.4 . . ?
O24 C96 H96A 109.5 . . ?
O24 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
O24 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C102 120.0 . . ?
C98 C97 Cl1 122.8(7) . . ?
C102 C97 Cl1 117.1(7) . . ?
C97 C98 C99 120.0 . . ?
C97 C98 Cl2 118.5(7) . . ?
C99 C98 Cl2 121.4(7) . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C100 C101 120.0 . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C102 C97 120.0 . . ?
C101 C102 H102 120.0 . . ?
C97 C102 H102 120.0 . . ?
C104 C103 C108 120.0 . . ?
C104 C103 Cl3 119.4(8) . . ?
C108 C103 Cl3 120.6(8) . . ?
C103 C104 C105 120.0 . . ?
C103 C104 Cl4 122.3(9) . . ?
C105 C104 Cl4 117.5(9) . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C107 120.0 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 C108 120.0 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 C103 120.0 . . ?
C107 C108 H108 120.0 . . ?
C103 C108 H108 120.0 . . ?
C7 N1 C8 116.6(6) . . ?
C7 N1 Mo1 118.8(5) . . ?
C8 N1 Mo1 124.4(5) . . ?
C7 N2 C15 119.8(7) . . ?
C7 N2 Mo2 116.4(5) . . ?
C15 N2 Mo2 123.7(5) . . ?
C22 N3 C23 117.9(6) . . ?
C22 N3 Mo1 117.4(5) . . ?
C23 N3 Mo1 123.9(5) . . ?
C22 N4 C30 116.6(7) . . ?
C22 N4 Mo2 119.0(5) . . ?
C30 N4 Mo2 123.9(5) . . ?
C37 N5 C38 118.7(7) . . ?
C37 N5 Mo3 118.3(5) . . ?
C38 N5 Mo3 122.7(5) . . ?
C37 N6 C45 117.6(7) . . ?
C37 N6 Mo4 117.7(5) . . ?
C45 N6 Mo4 124.7(5) . . ?
C52 N7 C53 116.9(7) . . ?
C52 N7 Mo3 117.7(5) . . ?
C53 N7 Mo3 125.4(5) . . ?
C52 N8 C60 117.0(7) . . ?
C52 N8 Mo4 118.7(5) . . ?
C60 N8 Mo4 124.0(6) . . ?
C67 N9 C68 119.2(9) . . ?
C67 N9 Mo5 116.9(6) . . ?
C68 N9 Mo5 123.7(7) . . ?
C67 N10 C75 117.2(8) . . ?
C67 N10 Mo6 116.3(6) . . ?
C75 N10 Mo6 126.4(6) . . ?
C82 N11 C83 118.4(7) . . ?
C82 N11 Mo5 117.3(6) . . ?
C83 N11 Mo5 124.3(6) . . ?
C82 N12 C90 117.0(7) . . ?
C82 N12 Mo6 117.4(6) . . ?
C90 N12 Mo6 125.6(5) . . ?
C1 O1 Mo1 115.5(5) . . ?
C1 O2 Mo2 116.8(4) . . ?
C2 O3 Mo3 116.4(5) . . ?
C2 O4 Mo4 116.0(5) . . ?
C3 O5 Mo3 114.6(5) . . ?
C3 O6 Mo4 115.5(5) . . ?
C4 O7 Mo5 115.4(5) . . ?
C4 O8 Mo6 116.5(5) . . ?
C5 O9 Mo5 115.7(5) . . ?
C5 O10 Mo6 116.5(5) . . ?
C6 O11 Mo1 116.9(5) . . ?
C6 O12 Mo2 115.7(4) . . ?
C11 O13 C14 117.0(7) . . ?
C18 O14 C21 117.7(8) . . ?
C26 O15 C29 117.7(7) . . ?
C36 O16 C33 102.2(13) . . ?
C41 O17 C44 111.3(8) . . ?
C48 O18 C51 115.8(7) . . ?
C56 O19 C59 116.0(8) . . ?
C63 O20 C66 115.8(7) . . ?
C74 O21 C71 118.8(12) . . ?
C78 O22 C81 118.4(8) . . ?
C86 O23 C89 115.6(8) . . ?
C93 O24 C96 118.4(7) . . ?
Mo2 Mo1 N1 92.04(18) . . ?
Mo2 Mo1 N3 92.90(16) . . ?
N1 Mo1 N3 94.9(2) . . ?
Mo2 Mo1 O11 91.83(13) . . ?
N1 Mo1 O11 90.9(2) . . ?
N3 Mo1 O11 172.4(2) . . ?
Mo2 Mo1 O1 91.88(13) . . ?
N1 Mo1 O1 174.3(2) . . ?
N3 Mo1 O1 89.13(19) . . ?
O11 Mo1 O1 84.73(17) . . ?
Mo1 Mo2 N4 91.98(18) . . ?
Mo1 Mo2 N2 93.20(17) . . ?
N4 Mo2 N2 94.2(2) . . ?
Mo1 Mo2 O2 91.91(13) . . ?
N4 Mo2 O2 90.3(2) . . ?
N2 Mo2 O2 173.1(2) . . ?
Mo1 Mo2 O12 91.99(14) . . ?
N4 Mo2 O12 173.1(2) . . ?
N2 Mo2 O12 91.3(2) . . ?
O2 Mo2 O12 83.92(18) . . ?
N5 Mo3 Mo4 92.36(19) . . ?
N5 Mo3 N7 95.4(2) . . ?
Mo4 Mo3 N7 92.47(18) . . ?
N5 Mo3 O5 173.0(2) . . ?
Mo4 Mo3 O5 92.86(15) . . ?
N7 Mo3 O5 89.0(2) . . ?
N5 Mo3 O3 92.2(2) . . ?
Mo4 Mo3 O3 90.52(14) . . ?
N7 Mo3 O3 171.8(2) . . ?
O5 Mo3 O3 83.20(19) . . ?
Mo3 Mo4 N6 92.46(17) . . ?
Mo3 Mo4 O4 92.59(13) . . ?
N6 Mo4 O4 91.1(2) . . ?
Mo3 Mo4 N8 92.68(19) . . ?
N6 Mo4 N8 94.9(2) . . ?
O4 Mo4 N8 171.8(2) . . ?
Mo3 Mo4 O6 90.83(14) . . ?
N6 Mo4 O6 172.8(2) . . ?
O4 Mo4 O6 82.42(19) . . ?
N8 Mo4 O6 91.3(2) . . ?
Mo6 Mo5 N9 92.97(19) . . ?
Mo6 Mo5 O9 92.48(14) . . ?
N9 Mo5 O9 171.0(2) . . ?
Mo6 Mo5 N11 92.7(2) . . ?
N9 Mo5 N11 93.8(3) . . ?
O9 Mo5 N11 93.1(2) . . ?
Mo6 Mo5 O7 92.39(14) . . ?
N9 Mo5 O7 89.5(2) . . ?
O9 Mo5 O7 83.14(19) . . ?
N11 Mo5 O7 173.8(2) . . ?
Mo5 Mo6 N12 92.86(19) . . ?
Mo5 Mo6 O8 91.12(14) . . ?
N12 Mo6 O8 174.0(2) . . ?
Mo5 Mo6 O10 90.99(14) . . ?
N12 Mo6 O10 92.0(2) . . ?
O8 Mo6 O10 83.5(2) . . ?
Mo5 Mo6 N10 91.6(2) . . ?
N12 Mo6 N10 93.4(3) . . ?
O8 Mo6 N10 90.9(2) . . ?
O10 Mo6 N10 173.9(2) . . ?
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
C1 O2 1.254(8) . ?
C1 O1 1.283(8) . ?
C1 C2 1.500(10) . ?
C2 O4 1.251(8) . ?
C2 O3 1.263(8) . ?
C3 O6 1.236(8) . ?
C3 O5 1.277(9) . ?
C3 C4 1.535(11) . ?
C4 O8 1.265(8) . ?
C4 O7 1.269(9) . ?
C5 O10 1.270(9) . ?
C5 O9 1.274(9) . ?
C5 C6 1.496(10) . ?
C6 O12 1.274(8) . ?
C6 O11 1.270(8) . ?
C7 N1 1.319(9) . ?
C7 N2 1.333(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(10) . ?
C8 C13 1.417(10) . ?
C8 N1 1.441(9) . ?
C9 C10 1.407(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.354(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(11) . ?
C11 O13 1.393(9) . ?
C12 C13 1.379(10) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O13 1.407(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.382(11) . ?
C15 C16 1.390(11) . ?
C15 N2 1.414(9) . ?
C16 C17 1.381(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.343(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.339(12) . ?
C18 O14 1.399(10) . ?
C19 C20 1.383(12) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 O14 1.450(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N3 1.322(9) . ?
C22 N4 1.327(9) . ?
C22 H22 0.9500 . ?
C23 C28 1.384(10) . ?
C23 C24 1.415(10) . ?
C23 N3 1.423(9) . ?
C24 C25 1.354(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(10) . ?
C25 H25 0.9500 . ?
C26 O15 1.361(9) . ?
C26 C27 1.397(11) . ?
C27 C28 1.423(10) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 O15 1.406(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.365(12) . ?
C30 C31 1.428(12) . ?
C30 N4 1.431(10) . ?
C31 C32 1.334(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.418(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.342(16) . ?
C33 O16 1.521(14) . ?
C34 C35 1.433(13) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 O16 1.188(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N6 1.307(9) . ?
C37 N5 1.334(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.368(12) . ?
C38 C43 1.425(12) . ?
C38 N5 1.450(10) . ?
C39 C40 1.403(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.314(12) . ?
C40 H40 0.9500 . ?
C41 O17 1.358(10) . ?
C41 C42 1.461(14) . ?
C42 C43 1.335(13) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 O17 1.377(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.394(11) . ?
C45 C50 1.409(11) . ?
C45 N6 1.411(9) . ?
C46 C47 1.417(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(12) . ?
C47 H47 0.9500 . ?
C48 O18 1.378(10) . ?
C48 C49 1.387(12) . ?
C49 C50 1.409(11) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 O18 1.435(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N8 1.308(9) . ?
C52 N7 1.358(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.359(11) . ?
C53 C58 1.391(11) . ?
C53 N7 1.432(10) . ?
C54 C55 1.377(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.337(12) . ?
C55 H55 0.9500 . ?
C56 O19 1.377(10) . ?
C56 C57 1.395(13) . ?
C57 C58 1.388(12) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 O19 1.433(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.381(12) . ?
C60 C65 1.436(12) . ?
C60 N8 1.436(10) . ?
C61 C62 1.403(12) . ?
C61 H61 0.9500 . ?
C62 C63 1.370(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.364(13) . ?
C63 O20 1.390(10) . ?
C64 C65 1.385(12) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 O20 1.435(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N10 1.291(11) . ?
C67 N9 1.311(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.260(16) . ?
C68 C73 1.410(16) . ?
C68 N9 1.429(13) . ?
C69 C70 1.380(15) . ?
C69 H69 0.9500 . ?
C70 C71 1.182(16) . ?
C70 H70 0.9500 . ?
C71 O21 1.422(14) . ?
C71 C72 1.437(17) . ?
C72 C73 1.428(15) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 O21 1.347(14) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.340(12) . ?
C75 C80 1.391(13) . ?
C75 N10 1.406(10) . ?
C76 C77 1.399(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.409(13) . ?
C77 H77 0.9500 . ?
C78 O22 1.377(10) . ?
C78 C79 1.378(13) . ?
C79 C80 1.389(12) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 O22 1.405(11) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 N12 1.337(10) . ?
C82 N11 1.339(10) . ?
C82 H82 0.9500 . ?
C83 C88 1.368(12) . ?
C83 C84 1.393(11) . ?
C83 N11 1.454(10) . ?
C84 C85 1.371(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.388(13) . ?
C85 H85 0.9500 . ?
C86 O23 1.368(10) . ?
C86 C87 1.391(14) . ?
C87 C88 1.357(12) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 O23 1.439(11) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C95 1.365(11) . ?
C90 C91 1.388(10) . ?
C90 N12 1.404(10) . ?
C91 C92 1.364(12) . ?
C91 H91 0.9500 . ?
C92 C93 1.402(12) . ?
C92 H92 0.9500 . ?
C93 O24 1.348(10) . ?
C93 C94 1.401(12) . ?
C94 C95 1.377(13) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 O24 1.443(11) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.3900 . ?
C97 C102 1.3900 . ?
C97 Cl1 1.757(8) . ?
C98 C99 1.3900 . ?
C98 Cl2 1.770(8) . ?
C99 C100 1.3900 . ?
C99 H99 0.9500 . ?
C100 C101 1.3900 . ?
C100 H100 0.9500 . ?
C101 C102 1.3900 . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 C108 1.3900 . ?
C103 Cl3 1.742(9) . ?
C104 C105 1.3900 . ?
C104 Cl4 1.577(11) . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 C107 1.3900 . ?
C106 H106 0.9500 . ?
C107 C108 1.3900 . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
N1 Mo1 2.103(6) . ?
N2 Mo2 2.124(6) . ?
N3 Mo1 2.118(6) . ?
N4 Mo2 2.099(6) . ?
N5 Mo3 2.089(6) . ?
N6 Mo4 2.115(6) . ?
N7 Mo3 2.118(6) . ?
N8 Mo4 2.120(6) . ?
N9 Mo5 2.115(7) . ?
N10 Mo6 2.160(6) . ?
N11 Mo5 2.126(7) . ?
N12 Mo6 2.122(6) . ?
O1 Mo1 2.140(5) . ?
O2 Mo2 2.128(4) . ?
O3 Mo3 2.144(5) . ?
O4 Mo4 2.121(5) . ?
O5 Mo3 2.120(5) . ?
O6 Mo4 2.159(5) . ?
O7 Mo5 2.132(5) . ?
O8 Mo6 2.137(5) . ?
O9 Mo5 2.128(5) . ?
O10 Mo6 2.141(5) . ?
O11 Mo1 2.131(4) . ?
O12 Mo2 2.149(5) . ?
Mo1 Mo2 2.0951(9) . ?
Mo3 Mo4 2.0963(9) . ?
Mo5 Mo6 2.1056(10) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.306 0.253 0.089 888 356 ' '
2 -0.306 0.747 -0.089 888 366 ' '
3 0.306 0.247 0.589 888 363 ' '
4 -0.306 0.753 0.411 888 358 ' '
