#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/38/7123863.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_7123863
loop_
_publ_author_name
'Lorzing, Gregory'
'Gosselin, Eric'
'Lindner, Brian S.'
'Bhattacharjee, Rameswar'
'Yap, Glenn'
'Caratzoulas, Stavros'
'Bloch, Eric D.'
_publ_section_title
;
 Design and Synthesis of Capped-Paddlewheel-Based Porous Coordination
 Cages
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05002G
_journal_year                    2019
_chemical_formula_sum            'C216 H192 Mo12 N24 O24'
_chemical_formula_weight         4659.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-04-26 deposited with the CCDC.    2019-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.339(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.8973(9)
_cell_length_b                   26.7784(8)
_cell_length_c                   32.6584(11)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      50.34
_cell_measurement_theta_min      3.30
_cell_volume                     25228.9(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            86764
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        50.592
_diffrn_reflns_theta_max         50.592
_diffrn_reflns_theta_min         2.711
_exptl_absorpt_coefficient_mu    5.172
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.4513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       Block
_exptl_crystal_F_000             9408
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.176
_refine_diff_density_max         2.707
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         13147
_refine_ls_number_restraints     2514
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.1077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1345P)²+1004.0885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2741
_refine_ls_wR_factor_ref         0.3152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9563
_reflns_number_total             13147
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05002g2.cif
_cod_data_source_block           eric153_sq
_cod_database_code               7123863
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.276
_shelx_estimated_absorpt_t_max   0.463
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.53393(5) 0.45867(6) 0.26314(6) 0.0745(5) Uani 1 1 d . . . . .
Mo2 Mo 0.28034(5) 0.69899(5) 0.31983(5) 0.0598(5) Uani 1 1 d . . . . .
Mo3 Mo 0.31072(5) 0.75041(6) 0.36147(5) 0.0627(5) Uani 1 1 d . . . . .
Mo4 Mo 0.58539(5) 0.74390(6) 0.44780(5) 0.0641(5) Uani 1 1 d . . . . .
Mo5 Mo 0.63422(5) 0.69246(6) 0.42636(5) 0.0607(5) Uani 1 1 d . . . . .
Mo6 Mo 0.51191(5) 0.98269(5) 0.22012(5) 0.0591(5) Uani 1 1 d . . . . .
O1 O 0.5198(4) 0.5143(5) 0.3044(4) 0.076(3) Uani 1 1 d . U . . .
O2 O 0.4473(4) 0.5171(5) 0.2772(4) 0.077(3) Uani 1 1 d . U . . .
O3 O 0.3423(4) 0.6544(4) 0.3223(4) 0.065(3) Uani 1 1 d . U . . .
O4 O 0.3741(4) 0.7112(4) 0.3664(4) 0.067(3) Uani 1 1 d . U . . .
O5 O 0.5282(4) 0.7019(5) 0.4225(4) 0.070(3) Uani 1 1 d . U . . .
O6 O 0.5794(4) 0.6451(4) 0.4010(4) 0.066(3) Uani 1 1 d . U . . .
O7 O 0.5837(4) 0.7843(4) 0.3904(4) 0.064(3) Uani 1 1 d . U . . .
O8 O 0.6322(4) 0.7267(4) 0.3677(4) 0.062(3) Uani 1 1 d . U . . .
O9 O 0.6912(4) 0.7356(4) 0.2314(3) 0.058(3) Uani 1 1 d . U . . .
O10 O 0.6603(4) 0.7921(4) 0.1867(3) 0.058(3) Uani 1 1 d . U . . .
O11 O 0.5609(4) 0.9249(4) 0.2344(4) 0.063(3) Uani 1 1 d . U . . .
O12 O 0.5351(4) 0.9234(4) 0.2988(3) 0.056(3) Uani 1 1 d . U . . .
N1 N 0.5559(5) 0.4064(6) 0.2208(6) 0.081(4) Uani 1 1 d . U . . .
N2 N 0.4834(5) 0.4072(6) 0.1906(6) 0.080(4) Uani 1 1 d . U . . .
N3 N 0.2185(5) 0.7418(6) 0.3122(5) 0.069(3) Uani 1 1 d . U . . .
N4 N 0.2550(5) 0.7972(5) 0.3563(5) 0.071(3) Uani 1 1 d . U . . .
N5 N 0.2571(4) 0.6526(5) 0.3675(5) 0.064(3) Uani 1 1 d . U . . .
N6 N 0.2909(5) 0.7080(5) 0.4128(4) 0.060(3) Uani 1 1 d . U . . .
N7 N 0.6356(5) 0.6511(5) 0.4830(5) 0.071(3) Uani 1 1 d . U . . .
N8 N 0.5811(5) 0.7044(5) 0.5038(5) 0.068(3) Uani 1 1 d . U . . .
N9 N 0.6908(5) 0.7418(5) 0.4405(4) 0.061(3) Uani 1 1 d . U . . .
N10 N 0.6380(5) 0.7958(5) 0.4670(4) 0.065(3) Uani 1 1 d . U . . .
N11 N 0.4618(5) 1.0353(5) 0.1990(5) 0.065(3) Uani 1 1 d . U . . .
N12 N 0.4348(5) 1.0357(5) 0.2642(5) 0.068(4) Uani 1 1 d . U . . .
C1 C 0.6393(5) 0.4236(4) 0.2326(6) 0.115(7) Uani 1 1 d G U . . .
H1 H 0.631547 0.457222 0.238340 0.138 Uiso 1 1 calc R U . . .
C2 C 0.6854(4) 0.4084(6) 0.2351(6) 0.133(8) Uani 1 1 d G U . . .
H2 H 0.709139 0.431757 0.242633 0.160 Uiso 1 1 calc R U . . .
C3 C 0.6967(4) 0.3592(7) 0.2267(6) 0.126(7) Uani 1 1 d G U . . .
C4 C 0.6619(6) 0.3251(5) 0.2157(6) 0.115(7) Uani 1 1 d G U . . .
H4 H 0.669602 0.291416 0.209939 0.138 Uiso 1 1 calc R U . . .
C5 C 0.6158(5) 0.3402(5) 0.2132(5) 0.103(6) Uani 1 1 d G U . . .
H5 H 0.592010 0.316880 0.205646 0.124 Uiso 1 1 calc R U . . .
C6 C 0.6045(4) 0.3894(5) 0.2216(5) 0.096(5) Uani 1 1 d G U . . .
C7 C 0.7476(10) 0.3412(15) 0.2275(11) 0.176(13) Uani 1 1 d . U . . .
H7A H 0.748410 0.305555 0.220817 0.263 Uiso 1 1 calc R U . . .
H7B H 0.764364 0.360087 0.207380 0.263 Uiso 1 1 calc R U . . .
H7C H 0.762376 0.346565 0.254977 0.263 Uiso 1 1 calc R U . . .
C8 C 0.5277(7) 0.3946(8) 0.1908(7) 0.083(5) Uani 1 1 d . U . . .
H8 H 0.538683 0.376530 0.168330 0.100 Uiso 1 1 calc R U . . .
C9 C 0.4708(4) 0.4176(6) 0.1170(5) 0.110(6) Uani 1 1 d G U . . .
H9 H 0.501925 0.428565 0.115200 0.132 Uiso 1 1 calc R U . . .
C10 C 0.4412(6) 0.4157(7) 0.0819(4) 0.134(8) Uani 1 1 d G U . . .
H10 H 0.452073 0.425493 0.056165 0.160 Uiso 1 1 calc R U . . .
C11 C 0.3958(6) 0.3997(7) 0.0845(4) 0.119(7) Uani 1 1 d G U . . .
C12 C 0.3799(4) 0.3854(6) 0.1221(5) 0.119(7) Uani 1 1 d G U . . .
H12 H 0.348824 0.374398 0.123839 0.143 Uiso 1 1 calc R U . . .
C13 C 0.4095(5) 0.3872(5) 0.1572(4) 0.090(5) Uani 1 1 d G U . . .
H13 H 0.398675 0.377469 0.182874 0.108 Uiso 1 1 calc R U . . .
C14 C 0.4550(4) 0.4033(5) 0.1546(4) 0.082(5) Uani 1 1 d G U . . .
C15 C 0.3607(11) 0.3998(14) 0.0482(9) 0.158(11) Uani 1 1 d . U . . .
H15A H 0.375823 0.410449 0.023521 0.237 Uiso 1 1 calc R U . . .
H15B H 0.348048 0.366137 0.043978 0.237 Uiso 1 1 calc R U . . .
H15C H 0.335502 0.423019 0.053480 0.237 Uiso 1 1 calc R U . . .
C16 C 0.1813(3) 0.6920(5) 0.2568(4) 0.073(5) Uani 1 1 d G U . . .
H16 H 0.211223 0.680819 0.250422 0.088 Uiso 1 1 calc R U . . .
C17 C 0.1424(4) 0.6760(4) 0.2333(3) 0.072(5) Uani 1 1 d G U . . .
H17 H 0.145788 0.653980 0.210876 0.086 Uiso 1 1 calc R U . . .
C18 C 0.0986(3) 0.6924(5) 0.2426(4) 0.078(5) Uani 1 1 d G U . . .
C19 C 0.0936(3) 0.7247(5) 0.2754(4) 0.086(5) Uani 1 1 d G U . . .
H19 H 0.063674 0.735844 0.281707 0.103 Uiso 1 1 calc R U . . .
C20 C 0.1325(4) 0.7406(5) 0.2988(3) 0.080(5) Uani 1 1 d G U . . .
H20 H 0.129109 0.762684 0.321254 0.096 Uiso 1 1 calc R U . . .
C21 C 0.1763(3) 0.7243(5) 0.2896(4) 0.070(4) Uani 1 1 d G U . . .
C22 C 0.0565(7) 0.6768(8) 0.2150(7) 0.093(6) Uani 1 1 d . U . . .
H22A H 0.066344 0.654145 0.193623 0.139 Uiso 1 1 calc R U . . .
H22B H 0.033955 0.659867 0.231459 0.139 Uiso 1 1 calc R U . . .
H22C H 0.042106 0.706560 0.202155 0.139 Uiso 1 1 calc R U . . .
C23 C 0.2175(6) 0.7874(7) 0.3290(6) 0.073(4) Uani 1 1 d . U . . .
H23 H 0.193448 0.810809 0.322780 0.088 Uiso 1 1 calc R U . . .
C24 C 0.2362(5) 0.8885(6) 0.3495(4) 0.107(6) Uani 1 1 d G U . . .
H24 H 0.221701 0.883730 0.322973 0.128 Uiso 1 1 calc R U . . .
C25 C 0.2388(6) 0.9360(5) 0.3667(6) 0.126(7) Uani 1 1 d G U . . .
H25 H 0.225945 0.963693 0.351844 0.152 Uiso 1 1 calc R U . . .
C26 C 0.2600(7) 0.9429(4) 0.4055(6) 0.144(8) Uani 1 1 d G U . . .
C27 C 0.2788(6) 0.9023(6) 0.4273(4) 0.119(7) Uani 1 1 d G U . . .
H27 H 0.293309 0.907045 0.453820 0.142 Uiso 1 1 calc R U . . .
C28 C 0.2763(5) 0.8548(5) 0.4101(4) 0.096(6) Uani 1 1 d G U . . .
H28 H 0.289065 0.827083 0.424950 0.115 Uiso 1 1 calc R U . . .
C29 C 0.2550(5) 0.8479(4) 0.3712(4) 0.078(4) Uani 1 1 d G U . . .
C30 C 0.2650(15) 0.9958(11) 0.4270(12) 0.199(16) Uani 1 1 d . U . . .
H30A H 0.250630 1.021312 0.408882 0.299 Uiso 1 1 calc R U . . .
H30B H 0.249632 0.995211 0.452903 0.299 Uiso 1 1 calc R U . . .
H30C H 0.297964 1.003600 0.432347 0.299 Uiso 1 1 calc R U . . .
C31 C 0.2474(4) 0.5728(5) 0.3307(5) 0.100(6) Uani 1 1 d G U . . .
H31 H 0.274349 0.580179 0.316594 0.120 Uiso 1 1 calc R U . . .
C32 C 0.2234(5) 0.5286(5) 0.3227(5) 0.122(7) Uani 1 1 d G U . . .
H32 H 0.233950 0.505696 0.303089 0.147 Uiso 1 1 calc R U . . .
C33 C 0.1839(5) 0.5178(4) 0.3434(5) 0.106(6) Uani 1 1 d G U . . .
C34 C 0.1684(4) 0.5512(5) 0.3722(5) 0.097(6) Uani 1 1 d G U . . .
H34 H 0.141437 0.543857 0.386323 0.116 Uiso 1 1 calc R U . . .
C35 C 0.1924(4) 0.5955(5) 0.3802(4) 0.091(5) Uani 1 1 d G U . . .
H35 H 0.181836 0.618340 0.399828 0.110 Uiso 1 1 calc R U . . .
C36 C 0.2319(4) 0.6063(4) 0.3595(4) 0.076(4) Uani 1 1 d G U . . .
C37 C 0.1572(11) 0.4674(11) 0.3363(11) 0.161(12) Uani 1 1 d . U . . .
H37A H 0.171996 0.447868 0.315334 0.241 Uiso 1 1 calc R U . . .
H37B H 0.157878 0.448486 0.361992 0.241 Uiso 1 1 calc R U . . .
H37C H 0.124957 0.474419 0.327078 0.241 Uiso 1 1 calc R U . . .
C38 C 0.2687(6) 0.6648(7) 0.4064(6) 0.066(4) Uani 1 1 d . U . . .
H38 H 0.261380 0.643725 0.428453 0.079 Uiso 1 1 calc R U . . .
C39 C 0.3419(5) 0.7524(5) 0.4610(3) 0.094(6) Uani 1 1 d G U . . .
H39 H 0.356694 0.765180 0.438005 0.113 Uiso 1 1 calc R U . . .
C40 C 0.3567(5) 0.7672(5) 0.5004(4) 0.108(7) Uani 1 1 d G U . . .
H40 H 0.381719 0.790063 0.504324 0.130 Uiso 1 1 calc R U . . .
C41 C 0.3351(5) 0.7485(6) 0.5341(3) 0.094(5) Uani 1 1 d G U . . .
C42 C 0.2985(5) 0.7150(6) 0.5283(3) 0.095(6) Uani 1 1 d G U . . .
H42 H 0.283676 0.702185 0.551319 0.113 Uiso 1 1 calc R U . . .
C43 C 0.2836(4) 0.7002(5) 0.4889(4) 0.089(5) Uani 1 1 d G U . . .
H43 H 0.258651 0.677301 0.485000 0.106 Uiso 1 1 calc R U . . .
C44 C 0.3053(5) 0.7189(5) 0.4553(3) 0.072(4) Uani 1 1 d G U . . .
C45 C 0.3507(11) 0.7632(12) 0.5789(7) 0.138(10) Uani 1 1 d . U . . .
H45A H 0.376598 0.786863 0.578510 0.207 Uiso 1 1 calc R U . . .
H45B H 0.324795 0.778798 0.592076 0.207 Uiso 1 1 calc R U . . .
H45C H 0.360714 0.733256 0.594194 0.207 Uiso 1 1 calc R U . . .
C46 C 0.7132(5) 0.6129(5) 0.4919(5) 0.102(6) Uani 1 1 d G U . . .
H46 H 0.727276 0.642395 0.482286 0.123 Uiso 1 1 calc R U . . .
C47 C 0.7407(4) 0.5732(7) 0.5061(6) 0.132(8) Uani 1 1 d G U . . .
H47 H 0.773465 0.575530 0.506188 0.158 Uiso 1 1 calc R U . . .
C48 C 0.7201(7) 0.5300(6) 0.5201(6) 0.150(9) Uani 1 1 d G U . . .
C49 C 0.6721(7) 0.5265(5) 0.5199(6) 0.145(9) Uani 1 1 d G U . . .
H49 H 0.658026 0.496990 0.529497 0.174 Uiso 1 1 calc R U . . .
C50 C 0.6446(5) 0.5662(6) 0.5057(6) 0.118(7) Uani 1 1 d G U . . .
H50 H 0.611836 0.563855 0.505595 0.142 Uiso 1 1 calc R U . . .
C51 C 0.6652(5) 0.6094(5) 0.4917(5) 0.087(5) Uani 1 1 d G U . . .
C52 C 0.7515(14) 0.4853(12) 0.5367(12) 0.204(16) Uani 1 1 d . U . . .
H52A H 0.784224 0.493973 0.534574 0.306 Uiso 1 1 calc R U . . .
H52B H 0.745551 0.478789 0.565432 0.306 Uiso 1 1 calc R U . . .
H52C H 0.744250 0.455296 0.520322 0.306 Uiso 1 1 calc R U . . .
C53 C 0.6071(6) 0.6652(6) 0.5109(6) 0.062(4) Uani 1 1 d . U . . .
H53 H 0.605636 0.647123 0.535819 0.075 Uiso 1 1 calc R U . . .
C54A C 0.5299(8) 0.6811(5) 0.5586(7) 0.086(5) Uani 0.508(12) 1 d G U P A 1
H54A H 0.534047 0.646797 0.552417 0.103 Uiso 0.508(12) 1 calc R U P A 1
C55A C 0.5033(9) 0.6950(7) 0.5908(7) 0.086(5) Uani 0.508(12) 1 d DG U P A 1
H55A H 0.489279 0.670080 0.606728 0.103 Uiso 0.508(12) 1 calc R U P A 1
C56A C 0.4973(8) 0.7452(8) 0.5998(6) 0.085(5) Uani 0.508(12) 1 d DG U P A 1
C57A C 0.5178(9) 0.7816(6) 0.5766(7) 0.085(5) Uani 0.508(12) 1 d DG U P A 1
H57A H 0.513723 0.815911 0.582749 0.101 Uiso 0.508(12) 1 calc R U P A 1
C58A C 0.5444(8) 0.7678(6) 0.5443(6) 0.081(4) Uani 0.508(12) 1 d G U P A 1
H58A H 0.558490 0.792629 0.528439 0.097 Uiso 0.508(12) 1 calc R U P A 1
C59A C 0.5505(6) 0.7175(6) 0.5353(5) 0.079(4) Uani 0.508(12) 1 d G U P A 1
C54B C 0.5704(7) 0.7065(12) 0.5784(9) 0.086(5) Uani 0.492(12) 1 d G U P A 2
H54B H 0.601365 0.694974 0.583155 0.103 Uiso 0.492(12) 1 calc R U P A 2
C55B C 0.5420(9) 0.7139(10) 0.6108(7) 0.086(5) Uani 0.492(12) 1 d DG U P A 2
H55B H 0.553932 0.709345 0.638240 0.103 Uiso 0.492(12) 1 calc R U P A 2
C56B C 0.4960(8) 0.7278(9) 0.6029(7) 0.085(5) Uani 0.492(12) 1 d DG U P A 2
C57B C 0.4784(8) 0.7344(10) 0.5628(8) 0.085(5) Uani 0.492(12) 1 d DG U P A 2
H57B H 0.446998 0.743942 0.557401 0.101 Uiso 0.492(12) 1 calc R U P A 2
C58B C 0.5069(10) 0.7271(11) 0.5304(6) 0.081(4) Uani 0.492(12) 1 d G U P A 2
H58B H 0.493440 0.729205 0.503241 0.097 Uiso 0.492(12) 1 calc R U P A 2
C59B C 0.5505(6) 0.7175(6) 0.5353(5) 0.079(4) Uani 0.492(12) 1 d G U P A 2
C60A C 0.4690(15) 0.7600(12) 0.6355(11) 0.094(10) Uani 0.508(12) 1 d D U P A 1
H60A H 0.468125 0.796435 0.637633 0.140 Uiso 0.508(12) 1 calc R U P A 1
H60B H 0.437351 0.747105 0.630927 0.140 Uiso 0.508(12) 1 calc R U P A 1
H60C H 0.483163 0.745874 0.660903 0.140 Uiso 0.508(12) 1 calc R U P A 1
C60B C 0.4647(13) 0.7337(16) 0.6383(10) 0.094(10) Uani 0.492(12) 1 d D U P A 2
H60D H 0.433628 0.743590 0.627718 0.140 Uiso 0.492(12) 1 calc R U P A 2
H60E H 0.462886 0.701891 0.652979 0.140 Uiso 0.492(12) 1 calc R U P A 2
H60F H 0.477400 0.759422 0.657135 0.140 Uiso 0.492(12) 1 calc R U P A 2
C61 C 0.7398(4) 0.7235(8) 0.3830(4) 0.139(9) Uani 1 1 d G U . . .
H61 H 0.712612 0.716518 0.366249 0.166 Uiso 1 1 calc R U . . .
C62 C 0.7832(5) 0.7179(9) 0.3673(4) 0.153(9) Uani 1 1 d G U . . .
H62 H 0.785670 0.707113 0.339854 0.183 Uiso 1 1 calc R U . . .
C63 C 0.8230(4) 0.7282(9) 0.3919(5) 0.143(9) Uani 1 1 d G U . . .
C64 C 0.8194(3) 0.7440(7) 0.4321(4) 0.109(7) Uani 1 1 d G U . . .
H64 H 0.846562 0.751044 0.448873 0.130 Uiso 1 1 calc R U . . .
C65 C 0.7760(4) 0.7496(6) 0.4478(3) 0.091(6) Uani 1 1 d G U . . .
H65 H 0.773505 0.760449 0.475269 0.109 Uiso 1 1 calc R U . . .
C66 C 0.7362(3) 0.7394(6) 0.4232(4) 0.081(5) Uani 1 1 d G U . . .
C67 C 0.8697(9) 0.7212(18) 0.3731(9) 0.192(16) Uani 1 1 d . U . . .
H67A H 0.894725 0.729626 0.393539 0.288 Uiso 1 1 calc R U . . .
H67B H 0.873007 0.686342 0.364606 0.288 Uiso 1 1 calc R U . . .
H67C H 0.871474 0.743099 0.349243 0.288 Uiso 1 1 calc R U . . .
C68 C 0.6815(6) 0.7863(7) 0.4570(6) 0.065(4) Uani 1 1 d . U . . .
H68 H 0.705269 0.810597 0.461417 0.079 Uiso 1 1 calc R U . . .
C69A C 0.6447(7) 0.8879(7) 0.4701(6) 0.105(6) Uani 0.663(15) 1 d G U P B 1
H69A H 0.665348 0.888083 0.448562 0.126 Uiso 0.663(15) 1 calc R U P B 1
C70A C 0.6311(8) 0.9326(6) 0.4873(7) 0.121(6) Uani 0.663(15) 1 d DG U P B 1
H70A H 0.642458 0.963420 0.477533 0.145 Uiso 0.663(15) 1 calc R U P B 1
C71A C 0.6008(8) 0.9324(6) 0.5189(7) 0.120(6) Uani 0.663(15) 1 d DG U P B 1
C72A C 0.5841(8) 0.8873(7) 0.5332(6) 0.116(6) Uani 0.663(15) 1 d DG U P B 1
H72A H 0.563438 0.887133 0.554803 0.139 Uiso 0.663(15) 1 calc R U P B 1
C73A C 0.5977(7) 0.8426(6) 0.5160(6) 0.102(5) Uani 0.663(15) 1 d G U P B 1
H73A H 0.586328 0.811796 0.525832 0.122 Uiso 0.663(15) 1 calc R U P B 1
C74A C 0.6280(6) 0.8429(6) 0.4845(6) 0.090(4) Uani 0.663(15) 1 d G U P B 1
C69B C 0.6246(19) 0.8859(16) 0.4464(12) 0.105(6) Uani 0.337(15) 1 d G U P B 2
H69B H 0.627436 0.876536 0.418596 0.126 Uiso 0.337(15) 1 calc R U P B 2
C70B C 0.6177(17) 0.9353(15) 0.4574(12) 0.121(6) Uani 0.337(15) 1 d DG U P B 2
H70B H 0.611688 0.959885 0.436797 0.145 Uiso 0.337(15) 1 calc R U P B 2
C71B C 0.6194(14) 0.9488(12) 0.4986(13) 0.120(6) Uani 0.337(15) 1 d DG U P B 2
C72B C 0.6282(17) 0.9129(15) 0.5287(11) 0.116(6) Uani 0.337(15) 1 d DG U P B 2
H72B H 0.629419 0.922091 0.556857 0.139 Uiso 0.337(15) 1 calc R U P B 2
C73B C 0.6352(16) 0.8634(14) 0.5177(14) 0.102(5) Uani 0.337(15) 1 d G U P B 2
H73B H 0.647337 0.842425 0.539211 0.122 Uiso 0.337(15) 1 calc R U P B 2
C74B C 0.6280(6) 0.8429(6) 0.4845(6) 0.090(4) Uani 0.337(15) 1 d G U P B 2
C75A C 0.5860(12) 0.9824(11) 0.5388(11) 0.123(10) Uani 0.663(15) 1 d D U P B 1
H75A H 0.564745 0.975374 0.560383 0.184 Uiso 0.663(15) 1 calc R U P B 1
H75B H 0.613565 0.999571 0.550741 0.184 Uiso 0.663(15) 1 calc R U P B 1
H75C H 0.570493 1.003687 0.517825 0.184 Uiso 0.663(15) 1 calc R U P B 1
C75B C 0.611(2) 1.0041(16) 0.5112(19) 0.123(10) Uani 0.337(15) 1 d D U P B 2
H75D H 0.613955 1.006951 0.541129 0.184 Uiso 0.337(15) 1 calc R U P B 2
H75E H 0.634964 1.025403 0.499458 0.184 Uiso 0.337(15) 1 calc R U P B 2
H75F H 0.580563 1.014869 0.500820 0.184 Uiso 0.337(15) 1 calc R U P B 2
C76 C 0.4650(6) 1.0241(4) 0.1253(5) 0.105(6) Uani 1 1 d G U . . .
H76 H 0.471660 0.989886 0.130509 0.127 Uiso 1 1 calc R U . . .
C77 C 0.4622(7) 1.0420(6) 0.0853(4) 0.118(7) Uani 1 1 d G U . . .
H77 H 0.466978 1.019999 0.063133 0.141 Uiso 1 1 calc R U . . .
C78 C 0.4525(7) 1.0921(6) 0.0777(4) 0.136(8) Uani 1 1 d G U . . .
C79 C 0.4456(7) 1.1243(4) 0.1102(5) 0.137(8) Uani 1 1 d G U . . .
H79 H 0.438969 1.158586 0.105006 0.164 Uiso 1 1 calc R U . . .
C80 C 0.4484(6) 1.1065(4) 0.1502(4) 0.111(7) Uani 1 1 d G U . . .
H80 H 0.443650 1.128474 0.172382 0.134 Uiso 1 1 calc R U . . .
C81 C 0.4581(6) 1.0563(5) 0.1578(4) 0.088(5) Uani 1 1 d G U . . .
C82 C 0.4514(14) 1.1105(13) 0.0326(9) 0.179(14) Uani 1 1 d . U . . .
H82A H 0.444181 1.146248 0.031648 0.268 Uiso 1 1 calc R U . . .
H82B H 0.481653 1.104741 0.021444 0.268 Uiso 1 1 calc R U . . .
H82C H 0.427508 1.092065 0.016280 0.268 Uiso 1 1 calc R U . . .
C83 C 0.4304(7) 1.0516(7) 0.2252(7) 0.074(4) Uani 1 1 d . U . . .
H83 H 0.406044 1.073578 0.216230 0.089 Uiso 1 1 calc R U . . .
C84 C 0.3516(6) 1.0424(6) 0.2707(5) 0.116(6) Uani 1 1 d G U . . .
H84 H 0.346399 1.032210 0.242916 0.139 Uiso 1 1 calc R U . . .
C85 C 0.3142(4) 1.0544(7) 0.2938(7) 0.144(8) Uani 1 1 d G U . . .
H85 H 0.283521 1.052292 0.281839 0.173 Uiso 1 1 calc R U . . .
C86 C 0.3218(6) 1.0694(7) 0.3344(7) 0.160(9) Uani 1 1 d G U . . .
C87 C 0.3668(8) 1.0724(7) 0.3518(5) 0.156(9) Uani 1 1 d G U . . .
H87 H 0.371944 1.082639 0.379570 0.187 Uiso 1 1 calc R U . . .
C88 C 0.4041(5) 1.0605(6) 0.3287(5) 0.117(7) Uani 1 1 d G U . . .
H88 H 0.434822 1.062558 0.340648 0.140 Uiso 1 1 calc R U . . .
C89 C 0.3965(5) 1.0455(5) 0.2881(5) 0.086(5) Uani 1 1 d G U . . .
C90 C 0.2790(13) 1.0882(15) 0.3585(14) 0.234(18) Uani 1 1 d . U . . .
H90A H 0.250288 1.083094 0.341449 0.351 Uiso 1 1 calc R U . . .
H90B H 0.277455 1.069249 0.384037 0.351 Uiso 1 1 calc R U . . .
H90C H 0.282708 1.123765 0.364774 0.351 Uiso 1 1 calc R U . . .
C91 C 0.4798(6) 0.5343(7) 0.3022(6) 0.066(4) Uani 1 1 d . U . . .
C92 C 0.3756(6) 0.6724(6) 0.3453(5) 0.057(4) Uani 1 1 d . U . . .
C93 C 0.5377(6) 0.6643(7) 0.4016(5) 0.062(4) Uani 1 1 d . U . . .
C94 C 0.4711(4) 0.5792(4) 0.3263(4) 0.069(4) Uani 1 1 d G U . . .
C95 C 0.4281(3) 0.6026(4) 0.3241(3) 0.066(4) Uani 1 1 d G U . . .
H95 H 0.403601 0.589633 0.306589 0.080 Uiso 1 1 calc R U . . .
C96 C 0.4211(3) 0.6451(4) 0.3473(4) 0.064(4) Uani 1 1 d G U . . .
C97 C 0.4570(3) 0.6641(4) 0.3729(3) 0.064(4) Uani 1 1 d G U . . .
H97 H 0.452118 0.693168 0.388825 0.077 Uiso 1 1 calc R U . . .
C98 C 0.4999(3) 0.6407(4) 0.3752(3) 0.062(4) Uani 1 1 d G U . . .
C99 C 0.5070(3) 0.5982(4) 0.3519(4) 0.062(4) Uani 1 1 d G U . . .
H99 H 0.536400 0.582170 0.353477 0.074 Uiso 1 1 calc R U . . .
C100 C 0.6081(5) 0.7654(6) 0.3627(5) 0.051(3) Uani 1 1 d . U . . .
C101 C 0.6643(5) 0.7743(6) 0.2235(5) 0.053(3) Uani 1 1 d . U . . .
C102 C 0.5592(6) 0.9058(7) 0.2699(6) 0.062(4) Uani 1 1 d . U . . .
C103 C 0.6112(3) 0.7926(4) 0.3238(2) 0.054(3) Uani 1 1 d G U . . .
C104 C 0.6373(3) 0.7722(3) 0.2934(3) 0.050(3) Uani 1 1 d G U . . .
H104 H 0.654166 0.742257 0.298574 0.060 Uiso 1 1 calc R U . . .
C105 C 0.6386(3) 0.7958(4) 0.2556(3) 0.053(3) Uani 1 1 d G U . . .
C106 C 0.6138(4) 0.8396(4) 0.2480(3) 0.058(4) Uani 1 1 d G U . . .
H106 H 0.614722 0.855715 0.222159 0.070 Uiso 1 1 calc R U . . .
C107 C 0.5878(3) 0.8600(3) 0.2784(3) 0.057(3) Uani 1 1 d G U . . .
C108 C 0.5865(3) 0.8365(4) 0.3162(3) 0.055(4) Uani 1 1 d G U . . .
H108 H 0.568661 0.850426 0.336949 0.066 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Mo1 N1 173.2(5) . .
O1 Mo1 Mo1 92.9(3) . 2_655
N1 Mo1 Mo1 92.4(5) . 2_655
O1 Mo1 N2 86.6(6) . 2_655
N1 Mo1 N2 97.4(6) . 2_655
Mo1 Mo1 N2 92.1(4) 2_655 2_655
O1 Mo1 O2 86.6(5) . 2_655
N1 Mo1 O2 89.1(6) . 2_655
Mo1 Mo1 O2 90.7(3) 2_655 2_655
N2 Mo1 O2 172.8(6) 2_655 2_655
Mo3 Mo2 N3 92.2(4) . .
Mo3 Mo2 N5 92.7(4) . .
N3 Mo2 N5 95.8(5) . .
Mo3 Mo2 O9 92.3(3) . 2_655
N3 Mo2 O9 91.2(5) . 2_655
N5 Mo2 O9 171.3(5) . 2_655
Mo3 Mo2 O3 91.4(3) . .
N3 Mo2 O3 175.4(5) . .
N5 Mo2 O3 86.9(5) . .
O9 Mo2 O3 85.8(4) 2_655 .
N4 Mo3 Mo2 92.9(4) . .
N4 Mo3 O4 171.9(5) . .
Mo2 Mo3 O4 93.0(3) . .
N4 Mo3 N6 98.4(5) . .
Mo2 Mo3 N6 92.2(4) . .
O4 Mo3 N6 87.0(5) . .
N4 Mo3 O10 87.6(5) . 2_655
Mo2 Mo3 O10 91.9(3) . 2_655
O4 Mo3 O10 86.6(4) . 2_655
N6 Mo3 O10 172.5(5) . 2_655
Mo5 Mo4 N8 91.9(4) . .
Mo5 Mo4 O5 92.6(3) . .
N8 Mo4 O5 89.3(5) . .
Mo5 Mo4 N10 92.5(4) . .
N8 Mo4 N10 98.6(6) . .
O5 Mo4 N10 170.5(5) . .
Mo5 Mo4 O7 91.2(3) . .
N8 Mo4 O7 175.3(5) . .
O5 Mo4 O7 87.1(5) . .
N10 Mo4 O7 84.8(5) . .
O8 Mo5 Mo4 91.9(3) . .
O8 Mo5 N9 84.7(5) . .
Mo4 Mo5 N9 92.4(4) . .
O8 Mo5 N7 174.6(5) . .
Mo4 Mo5 N7 91.7(4) . .
N9 Mo5 N7 99.1(6) . .
O8 Mo5 O6 85.8(4) . .
Mo4 Mo5 O6 91.2(3) . .
N9 Mo5 O6 170.0(5) . .
N7 Mo5 O6 90.2(5) . .
Mo6 Mo6 N11 92.8(4) 2_655 .
Mo6 Mo6 O11 92.7(3) 2_655 .
N11 Mo6 O11 172.9(5) . .
Mo6 Mo6 N12 92.7(4) 2_655 2_655
N11 Mo6 N12 96.1(5) . 2_655
O11 Mo6 N12 88.3(5) . 2_655
Mo6 Mo6 O12 91.7(3) 2_655 2_655
N11 Mo6 O12 89.4(4) . 2_655
O11 Mo6 O12 85.8(4) . 2_655
N12 Mo6 O12 172.8(5) 2_655 2_655
C91 O1 Mo1 118.7(11) . .
C91 O2 Mo1 116.8(11) . 2_655
C92 O3 Mo2 114.2(11) . .
C92 O4 Mo3 115.4(10) . .
C93 O5 Mo4 116.5(11) . .
C93 O6 Mo5 114.9(11) . .
C100 O7 Mo4 115.3(10) . .
C100 O8 Mo5 117.4(10) . .
C101 O9 Mo2 117.3(10) . 2_655
C101 O10 Mo3 118.2(10) . 2_655
C102 O11 Mo6 115.5(11) . .
C102 O12 Mo6 114.6(11) . 2_655
C8 N1 C6 120.1(18) . .
C8 N1 Mo1 117.9(14) . .
C6 N1 Mo1 121.3(12) . .
C8 N2 C14 120.5(18) . .
C8 N2 Mo1 115.4(15) . 2_655
C14 N2 Mo1 119.6(11) . 2_655
C23 N3 C21 117.4(14) . .
C23 N3 Mo2 118.8(13) . .
C21 N3 Mo2 123.8(10) . .
C23 N4 C29 112.4(16) . .
C23 N4 Mo3 121.3(12) . .
C29 N4 Mo3 124.4(11) . .
C38 N5 C36 118.4(14) . .
C38 N5 Mo2 118.7(11) . .
C36 N5 Mo2 122.8(10) . .
C38 N6 C44 115.7(14) . .
C38 N6 Mo3 119.1(12) . .
C44 N6 Mo3 124.6(9) . .
C53 N7 C51 118.7(16) . .
C53 N7 Mo5 117.7(12) . .
C51 N7 Mo5 123.6(11) . .
C53 N8 C59A 116.2(16) . .
C53 N8 C59B 116.2(16) . .
C53 N8 Mo4 119.5(13) . .
C59A N8 Mo4 124.3(11) . .
C59B N8 Mo4 124.3(11) . .
C68 N9 C66 113.5(14) . .
C68 N9 Mo5 118.1(11) . .
C66 N9 Mo5 125.7(10) . .
C68 N10 C74A 118.9(15) . .
C68 N10 C74B 118.9(15) . .
C68 N10 Mo4 117.9(12) . .
C74A N10 Mo4 122.6(11) . .
C74B N10 Mo4 122.6(11) . .
C83 N11 C81 116.3(14) . .
C83 N11 Mo6 118.8(13) . .
C81 N11 Mo6 125.0(11) . .
C83 N12 C89 115.5(15) . .
C83 N12 Mo6 117.9(13) . 2_655
C89 N12 Mo6 124.5(11) . 2_655
C2 C1 C6 120.0 . .
C2 C1 H1 120.0 . .
C6 C1 H1 120.0 . .
C3 C2 C1 120.0 . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 C7 121.7(19) . .
C4 C3 C7 118.2(19) . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 N1 121.6(11) . .
C1 C6 N1 118.4(11) . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 N2 121(2) . .
N1 C8 H8 119.5 . .
N2 C8 H8 119.5 . .
C10 C9 C14 120.0 . .
C10 C9 H9 120.0 . .
C14 C9 H9 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 C15 116.9(17) . .
C10 C11 C15 122.9(17) . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C9 120.0 . .
C13 C14 N2 118.9(12) . .
C9 C14 N2 121.0(12) . .
C11 C15 H15A 109.5 . .
C11 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C11 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C21 120.0 . .
C17 C16 H16 120.0 . .
C21 C16 H16 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 C22 120.6(11) . .
C17 C18 C22 119.3(11) . .
C18 C19 C20 120.0 . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C16 120.0 . .
C20 C21 N3 122.1(9) . .
C16 C21 N3 117.9(9) . .
C18 C22 H22A 109.5 . .
C18 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C18 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N3 C23 N4 113.7(17) . .
N3 C23 H23 123.2 . .
N4 C23 H23 123.2 . .
C25 C24 C29 120.0 . .
C25 C24 H24 120.0 . .
C29 C24 H24 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C27 C26 C25 120.0 . .
C27 C26 C30 116.8(19) . .
C25 C26 C30 123.2(19) . .
C26 C27 C28 120.0 . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C24 120.0 . .
C28 C29 N4 115.3(12) . .
C24 C29 N4 124.7(12) . .
C26 C30 H30A 109.5 . .
C26 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C26 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C36 120.0 . .
C32 C31 H31 120.0 . .
C36 C31 H31 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 C37 118.7(16) . .
C32 C33 C37 121.2(16) . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C31 120.0 . .
C35 C36 N5 120.4(10) . .
C31 C36 N5 119.6(10) . .
C33 C37 H37A 109.5 . .
C33 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C33 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N6 C38 N5 117.1(16) . .
N6 C38 H38 121.5 . .
N5 C38 H38 121.5 . .
C40 C39 C44 120.0 . .
C40 C39 H39 120.0 . .
C44 C39 H39 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 C45 117.9(14) . .
C40 C41 C45 122.1(14) . .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 C39 120.0 . .
C43 C44 N6 124.3(9) . .
C39 C44 N6 115.6(9) . .
C41 C45 H45A 109.5 . .
C41 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C41 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 C51 120.0 . .
C47 C46 H46 120.0 . .
C51 C46 H46 120.0 . .
C46 C47 C48 120.0 . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 C52 120(2) . .
C47 C48 C52 120(2) . .
C50 C49 C48 120.0 . .
C50 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
C49 C50 C51 120.0 . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C50 C51 C46 120.0 . .
C50 C51 N7 117.0(12) . .
C46 C51 N7 122.4(12) . .
C48 C52 H52A 109.5 . .
C48 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C48 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N8 C53 N7 119.0(18) . .
N8 C53 H53 120.5 . .
N7 C53 H53 120.5 . .
C55A C54A C59A 120.0 . .
C55A C54A H54A 120.0 . .
C59A C54A H54A 120.0 . .
C56A C55A C54A 120.0 . .
C56A C55A H55A 120.0 . .
C54A C55A H55A 120.0 . .
C55A C56A C57A 120.0 . .
C55A C56A C60A 119.7(8) . .
C57A C56A C60A 120.3(8) . .
C56A C57A C58A 120.0 . .
C56A C57A H57A 120.0 . .
C58A C57A H57A 120.0 . .
C59A C58A C57A 120.0 . .
C59A C58A H58A 120.0 . .
C57A C58A H58A 120.0 . .
C58A C59A C54A 120.0 . .
C58A C59A N8 118.6(12) . .
C54A C59A N8 121.3(12) . .
C55B C54B C59B 117.9(10) . .
C55B C54B H54B 121.1 . .
C59B C54B H54B 121.1 . .
C56B C55B C54B 120.0 . .
C56B C55B H55B 120.0 . .
C54B C55B H55B 120.0 . .
C55B C56B C57B 120.0 . .
C55B C56B C60B 119.6(8) . .
C57B C56B C60B 120.4(8) . .
C58B C57B C56B 120.0 . .
C58B C57B H57B 120.0 . .
C56B C57B H57B 120.0 . .
C57B C58B C59B 123.5(12) . .
C57B C58B H58B 118.2 . .
C59B C58B H58B 118.2 . .
C58B C59B C54B 118.0(17) . .
C58B C59B N8 126.7(17) . .
C54B C59B N8 113.6(15) . .
C56A C60A H60A 109.5 . .
C56A C60A H60B 109.5 . .
H60A C60A H60B 109.5 . .
C56A C60A H60C 109.5 . .
H60A C60A H60C 109.5 . .
H60B C60A H60C 109.5 . .
C56B C60B H60D 109.5 . .
C56B C60B H60E 109.5 . .
H60D C60B H60E 109.5 . .
C56B C60B H60F 109.5 . .
H60D C60B H60F 109.5 . .
H60E C60B H60F 109.5 . .
C62 C61 C66 120.0 . .
C62 C61 H61 120.0 . .
C66 C61 H61 120.0 . .
C63 C62 C61 120.0 . .
C63 C62 H62 120.0 . .
C61 C62 H62 120.0 . .
C62 C63 C64 120.0 . .
C62 C63 C67 117.8(14) . .
C64 C63 C67 122.2(14) . .
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 . .
C65 C66 C61 120.0 . .
C65 C66 N9 120.1(10) . .
C61 C66 N9 119.8(10) . .
C63 C67 H67A 109.5 . .
C63 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C63 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
N9 C68 N10 118.5(16) . .
N9 C68 H68 120.7 . .
N10 C68 H68 120.7 . .
C70A C69A C74A 120.0 . .
C70A C69A H69A 120.0 . .
C74A C69A H69A 120.0 . .
C69A C70A C71A 120.0 . .
C69A C70A H70A 120.0 . .
C71A C70A H70A 120.0 . .
C70A C71A C72A 120.0 . .
C70A C71A C75A 120.3(8) . .
C72A C71A C75A 119.7(8) . .
C73A C72A C71A 120.0 . .
C73A C72A H72A 120.0 . .
C71A C72A H72A 120.0 . .
C72A C73A C74A 120.0 . .
C72A C73A H73A 120.0 . .
C74A C73A H73A 120.0 . .
C73A C74A C69A 120.0 . .
C73A C74A N10 116.4(14) . .
C69A C74A N10 123.5(14) . .
C70B C69B C74B 117.5(14) . .
C70B C69B H69B 121.3 . .
C74B C69B H69B 121.3 . .
C71B C70B C69B 120.0 . .
C71B C70B H70B 120.0 . .
C69B C70B H70B 120.0 . .
C70B C71B C72B 120.0 . .
C70B C71B C75B 120.3(8) . .
C72B C71B C75B 119.7(8) . .
C73B C72B C71B 120.0 . .
C73B C72B H72B 120.0 . .
C71B C72B H72B 120.0 . .
C72B C73B C74B 130(2) . .
C72B C73B H73B 115.2 . .
C74B C73B H73B 115.2 . .
C73B C74B C69B 110(2) . .
C73B C74B N10 137(2) . .
C69B C74B N10 108.2(16) . .
C71A C75A H75A 109.5 . .
C71A C75A H75B 109.5 . .
H75A C75A H75B 109.5 . .
C71A C75A H75C 109.5 . .
H75A C75A H75C 109.5 . .
H75B C75A H75C 109.5 . .
C71B C75B H75D 109.5 . .
C71B C75B H75E 109.5 . .
H75D C75B H75E 109.5 . .
C71B C75B H75F 109.5 . .
H75D C75B H75F 109.5 . .
H75E C75B H75F 109.5 . .
C77 C76 C81 120.0 . .
C77 C76 H76 120.0 . .
C81 C76 H76 120.0 . .
C76 C77 C78 120.0 . .
C76 C77 H77 120.0 . .
C78 C77 H77 120.0 . .
C77 C78 C79 120.0 . .
C77 C78 C82 117.9(17) . .
C79 C78 C82 122.1(17) . .
C80 C79 C78 120.0 . .
C80 C79 H79 120.0 . .
C78 C79 H79 120.0 . .
C79 C80 C81 120.0 . .
C79 C80 H80 120.0 . .
C81 C80 H80 120.0 . .
C80 C81 C76 120.0 . .
C80 C81 N11 122.7(10) . .
C76 C81 N11 117.3(10) . .
C78 C82 H82A 109.5 . .
C78 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C78 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
N12 C83 N11 117.8(17) . .
N12 C83 H83 121.1 . .
N11 C83 H83 121.1 . .
C85 C84 C89 120.0 . .
C85 C84 H84 120.0 . .
C89 C84 H84 120.0 . .
C86 C85 C84 120.0 . .
C86 C85 H85 120.0 . .
C84 C85 H85 120.0 . .
C87 C86 C85 120.0 . .
C87 C86 C90 121(2) . .
C85 C86 C90 119(2) . .
C86 C87 C88 120.0 . .
C86 C87 H87 120.0 . .
C88 C87 H87 120.0 . .
C87 C88 C89 120.0 . .
C87 C88 H88 120.0 . .
C89 C88 H88 120.0 . .
C88 C89 C84 120.0 . .
C88 C89 N12 119.7(13) . .
C84 C89 N12 120.3(13) . .
C86 C90 H90A 109.5 . .
C86 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C86 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
O1 C91 O2 120.6(17) . .
O1 C91 C94 119.8(15) . .
O2 C91 C94 119.5(14) . .
O4 C92 O3 126.0(16) . .
O4 C92 C96 116.0(14) . .
O3 C92 C96 118.1(14) . .
O5 C93 O6 123.5(16) . .
O5 C93 C98 118.6(14) . .
O6 C93 C98 117.9(15) . .
C95 C94 C99 120.0 . .
C95 C94 C91 121.4(9) . .
C99 C94 C91 118.6(9) . .
C96 C95 C94 120.0 . .
C96 C95 H95 120.0 . .
C94 C95 H95 120.0 . .
C97 C96 C95 120.0 . .
C97 C96 C92 118.0(9) . .
C95 C96 C92 122.0(9) . .
C98 C97 C96 120.0 . .
C98 C97 H97 120.0 . .
C96 C97 H97 120.0 . .
C97 C98 C99 120.0 . .
C97 C98 C93 117.4(10) . .
C99 C98 C93 122.5(10) . .
C98 C99 C94 120.0 . .
C98 C99 H99 120.0 . .
C94 C99 H99 120.0 . .
O8 C100 O7 124.0(16) . .
O8 C100 C103 117.4(13) . .
O7 C100 C103 118.5(13) . .
O10 C101 O9 119.7(14) . .
O10 C101 C105 120.4(13) . .
O9 C101 C105 119.9(14) . .
O11 C102 O12 124.8(16) . .
O11 C102 C107 116.7(15) . .
O12 C102 C107 118.5(15) . .
C104 C103 C108 120.0 . .
C104 C103 C100 118.9(9) . .
C108 C103 C100 121.0(9) . .
C103 C104 C105 120.0 . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C104 C105 C106 120.0 . .
C104 C105 C101 120.5(9) . .
C106 C105 C101 119.4(9) . .
C107 C106 C105 120.0 . .
C107 C106 H106 120.0 . .
C105 C106 H106 120.0 . .
C108 C107 C106 120.0 . .
C108 C107 C102 119.6(10) . .
C106 C107 C102 120.4(10) . .
C107 C108 C103 120.0 . .
C107 C108 H108 120.0 . .
C103 C108 H108 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 2.065(13) .
Mo1 N1 2.092(17) .
Mo1 Mo1 2.094(3) 2_655
Mo1 N2 2.127(18) 2_655
Mo1 O2 2.137(13) 2_655
Mo2 Mo3 2.092(2) .
Mo2 N3 2.124(14) .
Mo2 N5 2.130(14) .
Mo2 O9 2.144(11) 2_655
Mo2 O3 2.149(11) .
Mo3 N4 2.041(17) .
Mo3 O4 2.109(12) .
Mo3 N6 2.131(14) .
Mo3 O10 2.140(11) 2_655
Mo4 Mo5 2.120(2) .
Mo4 N8 2.122(15) .
Mo4 O5 2.126(12) .
Mo4 N10 2.128(14) .
Mo4 O7 2.161(12) .
Mo5 O8 2.120(12) .
Mo5 N9 2.131(13) .
Mo5 N7 2.155(15) .
Mo5 O6 2.156(11) .
Mo6 Mo6 2.107(3) 2_655
Mo6 N11 2.108(14) .
Mo6 O11 2.131(11) .
Mo6 N12 2.133(14) 2_655
Mo6 O12 2.157(10) 2_655
O1 C91 1.27(2) .
O2 C91 1.29(2) .
O3 C92 1.279(19) .
O4 C92 1.251(19) .
O5 C93 1.25(2) .
O6 C93 1.310(19) .
O7 C100 1.284(18) .
O8 C100 1.255(18) .
O9 C101 1.309(18) .
O10 C101 1.292(19) .
O11 C102 1.27(2) .
O12 C102 1.29(2) .
N1 C8 1.28(2) .
N1 C6 1.475(18) .
N2 C8 1.32(2) .
N2 C14 1.40(2) .
N3 C23 1.34(2) .
N3 C21 1.467(17) .
N4 C23 1.39(2) .
N4 C29 1.442(17) .
N5 C38 1.33(2) .
N5 C36 1.455(17) .
N6 C38 1.33(2) .
N6 C44 1.454(17) .
N7 C53 1.32(2) .
N7 C51 1.425(18) .
N8 C53 1.30(2) .
N8 C59A 1.44(2) .
N8 C59B 1.44(2) .
N9 C68 1.34(2) .
N9 C66 1.460(17) .
N10 C68 1.34(2) .
N10 C74A 1.419(19) .
N10 C74B 1.419(19) .
N11 C83 1.36(2) .
N11 C81 1.457(18) .
N12 C83 1.34(2) .
N12 C89 1.417(18) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 H1 0.9500 .
C2 C3 1.3900 .
C2 H2 0.9500 .
C3 C4 1.3900 .
C3 C7 1.55(3) .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 H5 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8 0.9500 .
C9 C10 1.3900 .
C9 C14 1.3900 .
C9 H9 0.9500 .
C10 C11 1.3900 .
C10 H10 0.9500 .
C11 C12 1.3900 .
C11 C15 1.51(3) .
C12 C13 1.3900 .
C12 H12 0.9500 .
C13 C14 1.3900 .
C13 H13 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.3900 .
C16 C21 1.3900 .
C16 H16 0.9500 .
C17 C18 1.3900 .
C17 H17 0.9500 .
C18 C19 1.3900 .
C18 C22 1.53(2) .
C19 C20 1.3900 .
C19 H19 0.9500 .
C20 C21 1.3900 .
C20 H20 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23 0.9500 .
C24 C25 1.3900 .
C24 C29 1.3900 .
C24 H24 0.9500 .
C25 C26 1.3900 .
C25 H25 0.9500 .
C26 C27 1.3900 .
C26 C30 1.58(3) .
C27 C28 1.3900 .
C27 H27 0.9500 .
C28 C29 1.3900 .
C28 H28 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C31 H31 0.9500 .
C32 C33 1.3900 .
C32 H32 0.9500 .
C33 C34 1.3900 .
C33 C37 1.56(3) .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 C36 1.3900 .
C35 H35 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38 0.9500 .
C39 C40 1.3900 .
C39 C44 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 C45 1.56(3) .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 C44 1.3900 .
C43 H43 0.9500 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.3900 .
C46 C51 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 C49 1.3900 .
C48 C52 1.58(3) .
C49 C50 1.3900 .
C49 H49 0.9500 .
C50 C51 1.3900 .
C50 H50 0.9500 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53 0.9500 .
C54A C55A 1.3900 .
C54A C59A 1.3900 .
C54A H54A 0.9500 .
C55A C56A 1.3900 .
C55A H55A 0.9500 .
C56A C57A 1.3900 .
C56A C60A 1.51(3) .
C57A C58A 1.3900 .
C57A H57A 0.9500 .
C58A C59A 1.3900 .
C58A H58A 0.9500 .
C54B C55B 1.3900 .
C54B C59B 1.52(3) .
C54B H54B 0.9500 .
C55B C56B 1.3900 .
C55B H55B 0.9500 .
C56B C57B 1.3900 .
C56B C60B 1.52(3) .
C57B C58B 1.3900 .
C57B H57B 0.9500 .
C58B C59B 1.29(3) .
C58B H58B 0.9500 .
C60A H60A 0.9800 .
C60A H60B 0.9800 .
C60A H60C 0.9800 .
C60B H60D 0.9800 .
C60B H60E 0.9800 .
C60B H60F 0.9800 .
C61 C62 1.3900 .
C61 C66 1.3900 .
C61 H61 0.9500 .
C62 C63 1.3900 .
C62 H62 0.9500 .
C63 C64 1.3900 .
C63 C67 1.53(3) .
C64 C65 1.3900 .
C64 H64 0.9500 .
C65 C66 1.3900 .
C65 H65 0.9500 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68 0.9500 .
C69A C70A 1.3900 .
C69A C74A 1.3900 .
C69A H69A 0.9500 .
C70A C71A 1.3900 .
C70A H70A 0.9500 .
C71A C72A 1.3900 .
C71A C75A 1.56(3) .
C72A C73A 1.3900 .
C72A H72A 0.9500 .
C73A C74A 1.3900 .
C73A H73A 0.9500 .
C69B C70B 1.3900 .
C69B C74B 1.69(5) .
C69B H69B 0.9500 .
C70B C71B 1.3900 .
C70B H70B 0.9500 .
C71B C72B 1.3900 .
C71B C75B 1.56(3) .
C72B C73B 1.3900 .
C72B H72B 0.9500 .
C73B C74B 1.22(5) .
C73B H73B 0.9500 .
C75A H75A 0.9800 .
C75A H75B 0.9800 .
C75A H75C 0.9800 .
C75B H75D 0.9800 .
C75B H75E 0.9800 .
C75B H75F 0.9800 .
C76 C77 1.3900 .
C76 C81 1.3900 .
C76 H76 0.9500 .
C77 C78 1.3900 .
C77 H77 0.9500 .
C78 C79 1.3900 .
C78 C82 1.55(3) .
C79 C80 1.3900 .
C79 H79 0.9500 .
C80 C81 1.3900 .
C80 H80 0.9500 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83 0.9500 .
C84 C85 1.3900 .
C84 C89 1.3900 .
C84 H84 0.9500 .
C85 C86 1.3900 .
C85 H85 0.9500 .
C86 C87 1.3900 .
C86 C90 1.59(3) .
C87 C88 1.3900 .
C87 H87 0.9500 .
C88 C89 1.3900 .
C88 H88 0.9500 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 C94 1.47(2) .
C92 C96 1.501(19) .
C93 C98 1.492(19) .
C94 C95 1.3900 .
C94 C99 1.3900 .
C95 C96 1.3900 .
C95 H95 0.9500 .
C96 C97 1.3900 .
C97 C98 1.3900 .
C97 H97 0.9500 .
C98 C99 1.3900 .
C99 H99 0.9500 .
C100 C103 1.475(19) .
C101 C105 1.440(18) .
C102 C107 1.495(19) .
C103 C104 1.3900 .
C103 C108 1.3900 .
C104 C105 1.3900 .
C104 H104 0.9500 .
C105 C106 1.3900 .
C106 C107 1.3900 .
C106 H106 0.9500 .
C107 C108 1.3900 .
C108 H108 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350838
