#------------------------------------------------------------------------------
#$Date: 2022-08-27 02:37:48 +0300 (Sat, 27 Aug 2022) $
#$Revision: 277415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/10/7711072.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_7711072
loop_
_publ_author_name
'Jadhav, Tushar Sanjay'
'Abbas, Syed Ali'
'Chu, Kai-Ti'
'Wu, Wen-Ti'
'Hsu, Yu-Yi'
'Lee, Gene-Hsiang'
'Chien, Su-Ying'
'Chu, Chih-Wei'
'Chiang, Ming-Hsi'
_publ_section_title
;
 Surficial grafting of organoimido moieties enhances the capacity
 performance of oxometallic clusters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01753A
_journal_year                    2022
_chemical_formula_sum            'C52 H102 Cl2 Mo6 N5 O16.5'
_chemical_formula_weight         1707.92
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-19 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                71.8079(6)
_cell_angle_beta                 89.1477(7)
_cell_angle_gamma                86.6843(7)
_cell_formula_units_Z            4
_cell_length_a                   16.5251(4)
_cell_length_b                   17.7115(4)
_cell_length_c                   24.5234(6)
_cell_measurement_reflns_used    29622
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.31
_cell_volume                     6807.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50054
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.060
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       columnar
_exptl_crystal_F_000             3468
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.192
_refine_diff_density_max         2.533
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1600
_refine_ls_number_reflns         25302
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0483
_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)+(0.0554P)²+24.1273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20659
_reflns_number_total             25302
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01753a2.cif
_cod_data_source_block           ic20844
_cod_original_formula_sum        'C52 H102 Cl2 Mo6 N5 O16.50'
_cod_database_code               7711072
_shelx_shelxl_version_number     2018/3
_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   0.627
_shelx_estimated_absorpt_t_max   0.800
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.23693(3) 0.23222(4) 0.80458(2) 0.04873(14) Uani 1 1 d . . . . .
Mo2 Mo 0.04104(3) 0.24872(3) 0.78695(2) 0.03566(11) Uani 1 1 d . . . . .
Mo3 Mo 0.06449(3) 0.31776(2) 0.64798(2) 0.03172(10) Uani 1 1 d . . . . .
Mo4 Mo 0.14932(3) 0.40306(3) 0.73371(2) 0.03963(12) Uani 1 1 d . . . . .
Mo5 Mo 0.26434(3) 0.30070(3) 0.66606(2) 0.03898(12) Uani 1 1 d . . . . .
Mo6 Mo 0.15388(3) 0.14520(3) 0.72245(2) 0.03713(11) Uani 1 1 d . . . . .
Cl1 Cl 0.14093(14) 0.33916(12) 0.90834(8) 0.0752(5) Uani 1 1 d . . . . .
Cl2 Cl 0.10226(17) 0.04309(12) 0.89771(9) 0.0888(7) Uani 1 1 d . . . . .
O1 O 0.15080(19) 0.27196(19) 0.73224(14) 0.0306(7) Uani 1 1 d . . . . .
O2 O 0.0025(2) 0.3523(2) 0.58977(15) 0.0417(9) Uani 1 1 d . . . . .
O3 O 0.1518(3) 0.4979(3) 0.7342(2) 0.0592(12) Uani 1 1 d . . . . .
O4 O 0.3434(2) 0.3172(3) 0.61965(19) 0.0526(10) Uani 1 1 d . . . . .
O5 O 0.1511(3) 0.0530(2) 0.7159(2) 0.0546(11) Uani 1 1 d . . . . .
O6 O 0.2253(2) 0.3464(2) 0.79189(17) 0.0483(10) Uani 1 1 d . . . . .
O7 O 0.3140(2) 0.2572(3) 0.73739(18) 0.0499(10) Uani 1 1 d . . . . .
O8 O 0.2209(2) 0.1326(2) 0.78532(17) 0.0488(10) Uani 1 1 d . . . . .
O9 O -0.0087(2) 0.2951(2) 0.71141(14) 0.0341(8) Uani 1 1 d . . . . .
O10 O 0.0849(2) 0.41294(19) 0.66736(15) 0.0361(8) Uani 1 1 d . . . . .
O11 O 0.1700(2) 0.3282(2) 0.61516(15) 0.0366(8) Uani 1 1 d . . . . .
O12 O 0.0788(2) 0.20778(19) 0.66098(15) 0.0335(7) Uani 1 1 d . . . . .
O13 O 0.0639(2) 0.3618(2) 0.78065(15) 0.0407(8) Uani 1 1 d . . . . .
O14 O 0.2418(2) 0.3967(2) 0.68090(16) 0.0414(9) Uani 1 1 d . . . . .
O15 O 0.2377(2) 0.1915(2) 0.67181(17) 0.0422(9) Uani 1 1 d . . . . .
O16 O 0.0600(2) 0.1500(2) 0.77139(15) 0.0354(8) Uani 1 1 d . . . . .
N1 N 0.1318(3) 0.2170(3) 0.84691(18) 0.0416(11) Uani 1 1 d . . . . .
N2 N 0.3048(16) 0.1898(12) 0.8588(8) 0.054(4) Uani 0.609(3) 1 d . . P A 1
N2' N 0.299(3) 0.213(2) 0.8648(13) 0.054(4) Uani 0.391(3) 1 d D . P A 2
N3 N -0.0403(3) 0.2359(3) 0.8327(2) 0.0457(11) Uani 1 1 d D . . . .
C1 C 0.1228(4) 0.1878(4) 0.9073(3) 0.0552(16) Uani 1 1 d . . . . .
C2 C 0.1268(5) 0.2381(5) 0.9403(3) 0.068(2) Uani 1 1 d . . . . .
C3 C 0.1175(6) 0.2110(6) 1.0001(3) 0.092(3) Uani 1 1 d . . . . .
H3 H 0.119134 0.246544 1.022034 0.110 Uiso 1 1 calc R U . . .
C4 C 0.1059(7) 0.1312(7) 1.0262(4) 0.113(4) Uani 1 1 d . . . . .
H4 H 0.101693 0.111554 1.066790 0.135 Uiso 1 1 calc R U . . .
C5 C 0.1002(6) 0.0793(6) 0.9949(3) 0.094(3) Uani 1 1 d . . . . .
H5 H 0.090036 0.025010 1.013186 0.112 Uiso 1 1 calc R U . . .
C6 C 0.1098(5) 0.1084(5) 0.9361(3) 0.069(2) Uani 1 1 d . . . . .
C7 C 0.3658(7) 0.1542(10) 0.9011(5) 0.080(4) Uani 0.609(3) 1 d D . P A 1
H7 H 0.375868 0.099860 0.897393 0.095 Uiso 0.609(3) 1 calc R U P A 1
C8 C 0.4468(9) 0.1903(11) 0.8869(8) 0.110(5) Uani 0.609(3) 1 d D U P A 1
H8A H 0.442594 0.247221 0.884400 0.132 Uiso 0.609(3) 1 calc R U P A 1
H8B H 0.466891 0.185643 0.849760 0.132 Uiso 0.609(3) 1 calc R U P A 1
C9 C 0.5035(13) 0.1430(15) 0.9358(8) 0.148(8) Uani 0.609(3) 1 d D U P A 1
H9A H 0.559444 0.161152 0.929347 0.178 Uiso 0.609(3) 1 calc R U P A 1
H9B H 0.504430 0.085202 0.941160 0.178 Uiso 0.609(3) 1 calc R U P A 1
C10 C 0.4632(14) 0.1634(15) 0.9875(10) 0.148(8) Uani 0.609(3) 1 d D U P A 1
H10A H 0.503170 0.157452 1.018479 0.178 Uiso 0.609(3) 1 calc R U P A 1
H10B H 0.438948 0.218596 0.975533 0.178 Uiso 0.609(3) 1 calc R U P A 1
C11 C 0.3975(11) 0.1030(14) 1.0076(7) 0.137(8) Uani 0.609(3) 1 d D . P A 1
H11A H 0.417763 0.049063 1.008138 0.165 Uiso 0.609(3) 1 calc R U P A 1
H11B H 0.377114 0.100813 1.046209 0.165 Uiso 0.609(3) 1 calc R U P A 1
C12 C 0.3320(9) 0.1374(12) 0.9615(5) 0.104(4) Uani 0.609(3) 1 d D U P A 1
H12A H 0.288752 0.099297 0.967078 0.124 Uiso 0.609(3) 1 calc R U P A 1
H12B H 0.307398 0.187423 0.966028 0.124 Uiso 0.609(3) 1 calc R U P A 1
C13 C -0.0971(10) 0.2484(13) 0.8764(8) 0.048(4) Uani 0.609(3) 1 d . . P A 1
H13 H -0.152269 0.252706 0.859029 0.057 Uiso 0.609(3) 1 calc R U P A 1
C14 C -0.0946(12) 0.1731(13) 0.9256(10) 0.084(6) Uani 0.609(3) 1 d . . P A 1
H14A H -0.039705 0.162705 0.942895 0.101 Uiso 0.609(3) 1 calc R U P A 1
H14B H -0.106330 0.128033 0.911698 0.101 Uiso 0.609(3) 1 calc R U P A 1
C15 C -0.1581(11) 0.1798(10) 0.9715(8) 0.096(5) Uani 0.609(3) 1 d D U P A 1
H15A H -0.213385 0.185457 0.955206 0.115 Uiso 0.609(3) 1 calc R U P A 1
H15B H -0.154053 0.130966 1.004997 0.115 Uiso 0.609(3) 1 calc R U P A 1
C16 C -0.1423(12) 0.2523(9) 0.9903(7) 0.102(5) Uani 0.609(3) 1 d D U P A 1
H16A H -0.182530 0.257402 1.019439 0.123 Uiso 0.609(3) 1 calc R U P A 1
H16B H -0.087447 0.246524 1.007283 0.123 Uiso 0.609(3) 1 calc R U P A 1
C17 C -0.1494(19) 0.3254(13) 0.9374(9) 0.110(4) Uani 0.609(3) 1 d D U P A 1
H17A H -0.140376 0.373053 0.948872 0.132 Uiso 0.609(3) 1 calc R U P A 1
H17B H -0.205320 0.331116 0.922065 0.132 Uiso 0.609(3) 1 calc R U P A 1
C18 C -0.0899(16) 0.3229(11) 0.8895(9) 0.087(5) Uani 0.609(3) 1 d D U P A 1
H18A H -0.102267 0.368791 0.854781 0.105 Uiso 0.609(3) 1 calc R U P A 1
H18B H -0.033866 0.326252 0.901866 0.105 Uiso 0.609(3) 1 calc R U P A 1
C7' C 0.3432(12) 0.1835(11) 0.9186(9) 0.080(4) Uani 0.391(3) 1 d D . P A 2
H7' H 0.307341 0.189609 0.950330 0.095 Uiso 0.391(3) 1 calc R U P A 2
C8' C 0.4171(14) 0.2314(16) 0.9152(13) 0.110(5) Uani 0.391(3) 1 d D . P A 2
H8'A H 0.401084 0.276150 0.929923 0.132 Uiso 0.391(3) 1 calc R U P A 2
H8'B H 0.430072 0.255024 0.874020 0.132 Uiso 0.391(3) 1 calc R U P A 2
C9' C 0.4959(17) 0.1915(19) 0.9459(17) 0.148(8) Uani 0.391(3) 1 d D . P A 2
H9'A H 0.517590 0.224913 0.967409 0.178 Uiso 0.391(3) 1 calc R U P A 2
H9'B H 0.536907 0.186069 0.917347 0.178 Uiso 0.391(3) 1 calc R U P A 2
C10' C 0.479(2) 0.1089(19) 0.9876(16) 0.148(8) Uani 0.391(3) 1 d D . P A 2
H10C H 0.531632 0.077568 0.991225 0.178 Uiso 0.391(3) 1 calc R U P A 2
H10D H 0.469854 0.117440 1.025249 0.178 Uiso 0.391(3) 1 calc R U P A 2
C11' C 0.4153(18) 0.0518(19) 0.9834(11) 0.137(8) Uani 0.391(3) 1 d D . P A 2
H11C H 0.441342 0.001500 0.980467 0.165 Uiso 0.391(3) 1 calc R U P A 2
H11D H 0.379849 0.039380 1.017660 0.165 Uiso 0.391(3) 1 calc R U P A 2
C12' C 0.3665(15) 0.0951(12) 0.9295(10) 0.104(4) Uani 0.391(3) 1 d D . P A 2
H12C H 0.316030 0.067173 0.930767 0.124 Uiso 0.391(3) 1 calc R U P A 2
H12D H 0.398052 0.090000 0.896033 0.124 Uiso 0.391(3) 1 calc R U P A 2
C13' C -0.1100(16) 0.232(2) 0.8702(14) 0.048(4) Uani 0.391(3) 1 d D . P A 2
H13' H -0.161206 0.248796 0.847338 0.057 Uiso 0.391(3) 1 calc R U P A 2
C14' C -0.1180(19) 0.151(2) 0.9162(16) 0.084(6) Uani 0.391(3) 1 d D . P A 2
H14C H -0.066457 0.135330 0.937891 0.101 Uiso 0.391(3) 1 calc R U P A 2
H14D H -0.127083 0.110310 0.897136 0.101 Uiso 0.391(3) 1 calc R U P A 2
C15' C -0.1874(17) 0.1507(16) 0.9585(12) 0.096(5) Uani 0.391(3) 1 d D . P A 2
H15C H -0.240467 0.160470 0.938653 0.115 Uiso 0.391(3) 1 calc R U P A 2
H15D H -0.187118 0.099044 0.989571 0.115 Uiso 0.391(3) 1 calc R U P A 2
C16' C -0.171(2) 0.2183(13) 0.9827(11) 0.102(5) Uani 0.391(3) 1 d D . P A 2
H16C H -0.217436 0.221163 1.008019 0.123 Uiso 0.391(3) 1 calc R U P A 2
H16D H -0.123348 0.198787 1.008406 0.123 Uiso 0.391(3) 1 calc R U P A 2
C17' C -0.156(3) 0.3042(15) 0.9493(18) 0.110(4) Uani 0.391(3) 1 d D . P A 2
H17C H -0.135557 0.332869 0.974681 0.132 Uiso 0.391(3) 1 calc R U P A 2
H17D H -0.205375 0.332799 0.929400 0.132 Uiso 0.391(3) 1 calc R U P A 2
C18' C -0.091(2) 0.295(2) 0.9062(15) 0.087(5) Uani 0.391(3) 1 d D . P A 2
H18C H -0.038684 0.277171 0.927111 0.105 Uiso 0.391(3) 1 calc R U P A 2
H18D H -0.083319 0.348171 0.878025 0.105 Uiso 0.391(3) 1 calc R U P A 2
Mo7 Mo 0.58093(3) 0.71768(3) 0.78308(2) 0.04637(13) Uani 1 1 d . . . . .
Mo8 Mo 0.77555(3) 0.73548(3) 0.76194(2) 0.03708(11) Uani 1 1 d . . . . .
Mo9 Mo 0.74460(3) 0.82717(3) 0.62643(2) 0.03872(12) Uani 1 1 d . . . . .
Mo10 Mo 0.67173(3) 0.64954(2) 0.68884(2) 0.03185(10) Uani 1 1 d . . . . .
Mo11 Mo 0.54682(3) 0.80912(3) 0.64550(2) 0.04307(13) Uani 1 1 d . . . . .
Mo12 Mo 0.64959(3) 0.89273(3) 0.72387(2) 0.04639(13) Uani 1 1 d . . . . .
Cl3 Cl 0.69744(17) 0.79693(14) 0.89757(9) 0.0893(7) Uani 1 1 d . . . . .
Cl4 Cl 0.70553(14) 0.51308(11) 0.85769(8) 0.0737(5) Uani 1 1 d . . . . .
O17 O 0.6624(2) 0.76847(19) 0.71023(15) 0.0333(7) Uani 1 1 d . . . . .
O18 O 0.8044(3) 0.8651(3) 0.56898(18) 0.0569(11) Uani 1 1 d . . . . .
O19 O 0.6750(2) 0.5627(2) 0.67338(17) 0.0421(9) Uani 1 1 d . . . . .
O20 O 0.4683(3) 0.8412(3) 0.5988(2) 0.0639(13) Uani 1 1 d . . . . .
O21 O 0.6451(3) 0.9829(3) 0.7335(2) 0.0702(14) Uani 1 1 d . . . . .
O22 O 0.5968(2) 0.6311(2) 0.75130(15) 0.0373(8) Uani 1 1 d . . . . .
O23 O 0.5008(2) 0.7657(3) 0.71650(19) 0.0528(11) Uani 1 1 d . . . . .
O24 O 0.5857(3) 0.8306(3) 0.78128(19) 0.0548(11) Uani 1 1 d . . . . .
O25 O 0.8224(2) 0.7812(2) 0.68731(16) 0.0410(9) Uani 1 1 d . . . . .
O26 O 0.7344(2) 0.7166(2) 0.62940(15) 0.0370(8) Uani 1 1 d . . . . .
O27 O 0.6394(2) 0.8451(2) 0.59472(16) 0.0452(9) Uani 1 1 d . . . . .
O28 O 0.7239(2) 0.9103(2) 0.65775(18) 0.0465(9) Uani 1 1 d . . . . .
O29 O 0.7584(2) 0.6390(2) 0.73896(16) 0.0365(8) Uani 1 1 d . . . . .
O30 O 0.5779(2) 0.7075(2) 0.64191(15) 0.0381(8) Uani 1 1 d . . . . .
O31 O 0.5666(3) 0.9029(2) 0.66831(19) 0.0523(11) Uani 1 1 d . . . . .
O32 O 0.7466(2) 0.8400(2) 0.76653(17) 0.0442(9) Uani 1 1 d . . . . .
N4 N 0.6865(3) 0.6934(3) 0.82253(19) 0.0414(11) Uani 1 1 d . . . . .
N5 N 0.5216(9) 0.6702(7) 0.8440(6) 0.046(3) Uani 0.609(3) 1 d D U P A 1
N5' N 0.5120(15) 0.6967(12) 0.8329(10) 0.046(3) Uani 0.391(3) 1 d D . P A 2
N6 N 0.8607(3) 0.7024(3) 0.8035(2) 0.0474(12) Uani 1 1 d . . . . .
C19 C 0.7040(4) 0.6529(4) 0.8808(3) 0.0527(15) Uani 1 1 d . . . . .
C20 C 0.7126(5) 0.6948(5) 0.9197(3) 0.068(2) Uani 1 1 d . . . . .
C21 C 0.7316(6) 0.6561(6) 0.9773(3) 0.090(3) Uani 1 1 d . . . . .
H21 H 0.734232 0.685690 1.003413 0.109 Uiso 1 1 calc R U . . .
C22 C 0.7466(6) 0.5748(6) 0.9960(3) 0.092(3) Uani 1 1 d . . . . .
H22 H 0.762512 0.548776 1.034736 0.111 Uiso 1 1 calc R U . . .
C23 C 0.7388(6) 0.5310(5) 0.9593(3) 0.081(2) Uani 1 1 d . . . . .
H23 H 0.747660 0.474691 0.972366 0.097 Uiso 1 1 calc R U . . .
C24 C 0.7177(5) 0.5708(4) 0.9025(3) 0.0638(18) Uani 1 1 d . . . . .
C25 C 0.4702(8) 0.6433(9) 0.8935(5) 0.058(3) Uani 0.609(3) 1 d D . P A 1
H25 H 0.458292 0.586999 0.898020 0.069 Uiso 0.609(3) 1 calc R U P A 1
C26 C 0.3896(9) 0.6925(9) 0.8823(6) 0.085(4) Uani 0.609(3) 1 d . . P A 1
H26A H 0.362983 0.686337 0.848176 0.102 Uiso 0.609(3) 1 calc R U P A 1
H26B H 0.399620 0.749542 0.874327 0.102 Uiso 0.609(3) 1 calc R U P A 1
C27 C 0.3335(10) 0.6654(11) 0.9345(7) 0.108(5) Uani 0.609(3) 1 d . U P A 1
H27A H 0.283964 0.701290 0.927954 0.130 Uiso 0.609(3) 1 calc R U P A 1
H27B H 0.317065 0.611022 0.938812 0.130 Uiso 0.609(3) 1 calc R U P A 1
C28 C 0.3725(11) 0.6658(14) 0.9866(8) 0.098(5) Uani 0.609(3) 1 d . U P A 1
H28A H 0.334962 0.645546 1.019078 0.118 Uiso 0.609(3) 1 calc R U P A 1
H28B H 0.382658 0.721408 0.983757 0.118 Uiso 0.609(3) 1 calc R U P A 1
C29 C 0.4537(11) 0.6153(12) 1.0002(7) 0.097(5) Uani 0.609(3) 1 d . . P A 1
H29A H 0.444048 0.558222 1.008344 0.116 Uiso 0.609(3) 1 calc R U P A 1
H29B H 0.479515 0.622273 1.034411 0.116 Uiso 0.609(3) 1 calc R U P A 1
C30 C 0.5096(9) 0.6438(10) 0.9473(5) 0.082(4) Uani 0.609(3) 1 d . . P A 1
H30A H 0.525222 0.698447 0.943162 0.099 Uiso 0.609(3) 1 calc R U P A 1
H30B H 0.559776 0.608728 0.953689 0.099 Uiso 0.609(3) 1 calc R U P A 1
C25' C 0.4550(14) 0.6759(12) 0.8799(8) 0.058(3) Uani 0.391(3) 1 d D . P A 2
H25' H 0.401385 0.667279 0.865169 0.069 Uiso 0.391(3) 1 calc R U P A 2
C26' C 0.4448(14) 0.7435(12) 0.9066(9) 0.085(4) Uani 0.391(3) 1 d D . P A 2
H26C H 0.498750 0.754993 0.918082 0.102 Uiso 0.391(3) 1 calc R U P A 2
H26D H 0.422505 0.792115 0.877153 0.102 Uiso 0.391(3) 1 calc R U P A 2
C27' C 0.3899(17) 0.7249(18) 0.9581(12) 0.108(5) Uani 0.391(3) 1 d . . P A 2
H27C H 0.388229 0.769742 0.974250 0.130 Uiso 0.391(3) 1 calc R U P A 2
H27D H 0.334199 0.719771 0.945849 0.130 Uiso 0.391(3) 1 calc R U P A 2
C28' C 0.415(2) 0.656(2) 1.0001(14) 0.098(5) Uani 0.391(3) 1 d . . P A 2
H28C H 0.374305 0.644952 1.031431 0.118 Uiso 0.391(3) 1 calc R U P A 2
H28D H 0.466849 0.664194 1.016178 0.118 Uiso 0.391(3) 1 calc R U P A 2
C29' C 0.4259(18) 0.5788(16) 0.9765(10) 0.097(5) Uani 0.391(3) 1 d . . P A 2
H29C H 0.449720 0.532052 1.006747 0.116 Uiso 0.391(3) 1 calc R U P A 2
H29D H 0.372851 0.565228 0.964921 0.116 Uiso 0.391(3) 1 calc R U P A 2
C30' C 0.4842(15) 0.6035(17) 0.9233(9) 0.082(4) Uani 0.391(3) 1 d . . P A 2
H30C H 0.538534 0.611297 0.936518 0.099 Uiso 0.391(3) 1 calc R U P A 2
H30D H 0.489850 0.559818 0.906121 0.099 Uiso 0.391(3) 1 calc R U P A 2
C31 C 0.9330(4) 0.6596(4) 0.8322(3) 0.0595(17) Uani 1 1 d . . . . .
H31 H 0.980782 0.688696 0.812592 0.071 Uiso 1 1 calc R U . . .
C32 C 0.9330(5) 0.6601(5) 0.8935(3) 0.079(2) Uani 1 1 d . . . . .
H32A H 0.884337 0.634845 0.913504 0.095 Uiso 1 1 calc R U . . .
H32B H 0.931540 0.715642 0.894501 0.095 Uiso 1 1 calc R U . . .
C33 C 1.0109(6) 0.6136(7) 0.9241(4) 0.104(4) Uani 1 1 d . . . . .
H33A H 1.059078 0.642868 0.907017 0.125 Uiso 1 1 calc R U . . .
H33B H 1.009012 0.609705 0.965279 0.125 Uiso 1 1 calc R U . . .
C34 C 1.0183(7) 0.5307(7) 0.9184(4) 0.116(4) Uani 1 1 d . . . . .
H34A H 1.069565 0.503555 0.936744 0.140 Uiso 1 1 calc R U . . .
H34B H 0.973083 0.500013 0.939296 0.140 Uiso 1 1 calc R U . . .
C35 C 1.0173(6) 0.5300(6) 0.8575(4) 0.100(3) Uani 1 1 d . . . . .
H35A H 1.018953 0.474399 0.856741 0.120 Uiso 1 1 calc R U . . .
H35B H 1.065841 0.555264 0.837213 0.120 Uiso 1 1 calc R U . . .
C36 C 0.9406(5) 0.5752(4) 0.8267(3) 0.070(2) Uani 1 1 d . . . . .
H36A H 0.892420 0.546018 0.843744 0.084 Uiso 1 1 calc R U . . .
H36B H 0.943008 0.578698 0.785636 0.084 Uiso 1 1 calc R U . . .
N7 N 0.3813(3) 0.0723(3) 0.58986(19) 0.0395(10) Uani 1 1 d . . . . .
C37 C 0.3218(4) 0.0280(3) 0.6348(2) 0.0458(14) Uani 1 1 d . . . . .
H37A H 0.310084 0.059143 0.661491 0.055 Uiso 1 1 calc R U . . .
H37B H 0.270410 0.025913 0.615229 0.055 Uiso 1 1 calc R U . . .
C38 C 0.3493(4) -0.0562(3) 0.6698(3) 0.0503(15) Uani 1 1 d . . . . .
H38A H 0.369775 -0.085792 0.643770 0.060 Uiso 1 1 calc R U . . .
H38B H 0.394229 -0.054500 0.695615 0.060 Uiso 1 1 calc R U . . .
C39 C 0.2803(5) -0.0987(4) 0.7050(3) 0.084(3) Uani 1 1 d . . . . .
H39A H 0.236610 -0.102042 0.678819 0.100 Uiso 1 1 calc R U . . .
H39B H 0.258018 -0.066923 0.729212 0.100 Uiso 1 1 calc R U . . .
C40 C 0.3052(6) -0.1822(5) 0.7435(4) 0.093(3) Uani 1 1 d . . . . .
H40A H 0.258063 -0.206679 0.765185 0.139 Uiso 1 1 calc R U . . .
H40B H 0.326080 -0.214425 0.719804 0.139 Uiso 1 1 calc R U . . .
H40C H 0.347502 -0.179283 0.770230 0.139 Uiso 1 1 calc R U . . .
C41 C 0.4015(4) 0.0286(3) 0.5463(2) 0.0425(13) Uani 1 1 d . . . . .
H41A H 0.428375 0.065513 0.512982 0.051 Uiso 1 1 calc R U . . .
H41B H 0.441013 -0.016280 0.563968 0.051 Uiso 1 1 calc R U . . .
C42 C 0.3302(4) -0.0037(3) 0.5244(3) 0.0489(14) Uani 1 1 d . . . . .
H42A H 0.288892 0.039947 0.507765 0.059 Uiso 1 1 calc R U . . .
H42B H 0.305032 -0.044083 0.556606 0.059 Uiso 1 1 calc R U . . .
C43 C 0.3585(5) -0.0415(4) 0.4786(3) 0.0577(17) Uani 1 1 d . . . . .
H43A H 0.383701 -0.000887 0.446577 0.069 Uiso 1 1 calc R U . . .
H43B H 0.400082 -0.084726 0.495366 0.069 Uiso 1 1 calc R U . . .
C44 C 0.2893(6) -0.0748(4) 0.4557(3) 0.084(3) Uani 1 1 d . . . . .
H44A H 0.309680 -0.098348 0.426558 0.126 Uiso 1 1 calc R U . . .
H44B H 0.264788 -0.115689 0.487148 0.126 Uiso 1 1 calc R U . . .
H44C H 0.248415 -0.031891 0.438383 0.126 Uiso 1 1 calc R U . . .
C45 C 0.3404(3) 0.1540(3) 0.5596(2) 0.0396(12) Uani 1 1 d . . . . .
H45A H 0.299537 0.147491 0.532473 0.047 Uiso 1 1 calc R U . . .
H45B H 0.310946 0.172891 0.588704 0.047 Uiso 1 1 calc R U . . .
C46 C 0.3955(4) 0.2182(3) 0.5266(2) 0.0429(13) Uani 1 1 d . . . . .
H46A H 0.429187 0.199167 0.499353 0.052 Uiso 1 1 calc R U . . .
H46B H 0.432046 0.231467 0.553573 0.052 Uiso 1 1 calc R U . . .
C47 C 0.3430(4) 0.2919(3) 0.4941(2) 0.0454(13) Uani 1 1 d . . . . .
H47A H 0.313760 0.280332 0.462941 0.054 Uiso 1 1 calc R U . . .
H47B H 0.302138 0.303755 0.520621 0.054 Uiso 1 1 calc R U . . .
C48 C 0.3914(5) 0.3641(4) 0.4686(3) 0.0579(17) Uani 1 1 d . . . . .
H48A H 0.354848 0.409456 0.448282 0.087 Uiso 1 1 calc R U . . .
H48B H 0.419594 0.376691 0.499291 0.087 Uiso 1 1 calc R U . . .
H48C H 0.431221 0.353258 0.441587 0.087 Uiso 1 1 calc R U . . .
C49 C 0.4601(4) 0.0806(3) 0.6173(3) 0.0490(14) Uani 1 1 d . . . . .
H49A H 0.496270 0.111484 0.586952 0.059 Uiso 1 1 calc R U . . .
H49B H 0.486739 0.026889 0.634252 0.059 Uiso 1 1 calc R U . . .
C50 C 0.4514(4) 0.1208(4) 0.6636(3) 0.0597(18) Uani 1 1 d . . . . .
H50A H 0.433205 0.082275 0.699740 0.072 Uiso 1 1 calc R U . . .
H50B H 0.410076 0.165583 0.651775 0.072 Uiso 1 1 calc R U . . .
C51 C 0.5326(5) 0.1518(5) 0.6735(4) 0.092(3) Uani 1 1 d . . . . .
H51A H 0.575055 0.107978 0.680915 0.110 Uiso 1 1 calc R U . . .
H51B H 0.547788 0.194217 0.638370 0.110 Uiso 1 1 calc R U . . .
C52 C 0.5289(7) 0.1846(6) 0.7236(5) 0.118(4) Uani 1 1 d . U . . .
H52A H 0.581862 0.203835 0.728684 0.176 Uiso 1 1 calc R U . . .
H52B H 0.487680 0.228631 0.716094 0.176 Uiso 1 1 calc R U . . .
H52C H 0.514932 0.142440 0.758615 0.176 Uiso 1 1 calc R U . . .
N8 N 0.4435(3) 0.4868(4) 0.7160(2) 0.0667(16) Uani 1 1 d D . . . .
C53 C 0.4395(5) 0.4383(5) 0.6751(3) 0.071(2) Uani 1 1 d D . . . .
H53A H 0.386517 0.450898 0.655036 0.086 Uiso 1 1 calc R U . . .
H53B H 0.441763 0.381125 0.697860 0.086 Uiso 1 1 calc R U . . .
C54 C 0.5066(6) 0.4518(6) 0.6303(4) 0.107(4) Uani 1 1 d D . . . .
H54A H 0.493893 0.503425 0.600437 0.129 Uiso 1 1 calc R U . . .
H54B H 0.557838 0.456678 0.649068 0.129 Uiso 1 1 calc DR U . . .
C55 C 0.5205(6) 0.3907(6) 0.6019(5) 0.102(3) Uani 1 1 d D . . . .
H55A H 0.533382 0.339184 0.631752 0.122 Uiso 1 1 calc R U . . .
H55B H 0.469197 0.385769 0.583241 0.122 Uiso 1 1 calc R U . . .
C56 C 0.5846(5) 0.4040(6) 0.5589(4) 0.094(3) Uani 1 1 d . . . . .
H56A H 0.588510 0.359749 0.542774 0.141 Uiso 1 1 calc R U . . .
H56B H 0.571914 0.453895 0.528167 0.141 Uiso 1 1 calc R U . . .
H56C H 0.636308 0.407158 0.576836 0.141 Uiso 1 1 calc R U . . .
C57 C 0.5233(8) 0.4632(12) 0.7483(7) 0.081(3) Uani 0.609(3) 1 d D U P A 1
H57A H 0.520294 0.485691 0.780595 0.097 Uiso 0.609(3) 1 calc R U P A 1
H57B H 0.566005 0.490824 0.722196 0.097 Uiso 0.609(3) 1 calc DR U P A 1
C58 C 0.5534(12) 0.3758(11) 0.7733(8) 0.084(5) Uani 0.609(3) 1 d D U P A 1
H58A H 0.578411 0.357405 0.742387 0.101 Uiso 0.609(3) 1 calc R U P A 1
H58B H 0.506709 0.342929 0.788540 0.101 Uiso 0.609(3) 1 calc R U P A 1
C59 C 0.6159(15) 0.3640(17) 0.8217(10) 0.119(6) Uani 0.609(3) 1 d D U P A 1
H59A H 0.662333 0.397339 0.806668 0.143 Uiso 0.609(3) 1 calc R U P A 1
H59B H 0.590721 0.381605 0.852944 0.143 Uiso 0.609(3) 1 calc R U P A 1
C60 C 0.646(2) 0.2771(18) 0.8457(13) 0.157(11) Uani 0.609(3) 1 d D U P A 1
H60A H 0.685859 0.271275 0.876296 0.236 Uiso 0.609(3) 1 calc R U P A 1
H60B H 0.600526 0.244200 0.861164 0.236 Uiso 0.609(3) 1 calc R U P A 1
H60C H 0.672059 0.259917 0.814939 0.236 Uiso 0.609(3) 1 calc R U P A 1
C57' C 0.5211(10) 0.475(2) 0.7499(9) 0.081(3) Uani 0.391(3) 1 d D . P A 2
H57C H 0.518957 0.510610 0.774099 0.097 Uiso 0.391(3) 1 calc R U P A 2
H57D H 0.567418 0.489207 0.723248 0.097 Uiso 0.391(3) 1 calc DR U P A 2
C58' C 0.5332(18) 0.3885(19) 0.7878(14) 0.084(5) Uani 0.391(3) 1 d D . P A 2
H58C H 0.516258 0.352018 0.767244 0.101 Uiso 0.391(3) 1 calc R U P A 2
H58D H 0.500973 0.379321 0.823430 0.101 Uiso 0.391(3) 1 calc R U P A 2
C59' C 0.624(2) 0.374(3) 0.8021(19) 0.119(6) Uani 0.391(3) 1 d D . P A 2
H59C H 0.653984 0.406201 0.768052 0.143 Uiso 0.391(3) 1 calc R U P A 2
H59D H 0.634552 0.396483 0.833584 0.143 Uiso 0.391(3) 1 calc R U P A 2
C60' C 0.662(4) 0.290(3) 0.819(2) 0.157(11) Uani 0.391(3) 1 d D . P A 2
H60D H 0.720068 0.290408 0.827042 0.236 Uiso 0.391(3) 1 calc R U P A 2
H60E H 0.635544 0.257195 0.854102 0.236 Uiso 0.391(3) 1 calc R U P A 2
H60F H 0.655080 0.266965 0.788217 0.236 Uiso 0.391(3) 1 calc R U P A 2
C61 C 0.3681(13) 0.4722(18) 0.7524(10) 0.083(6) Uani 0.609(3) 1 d D . P A 1
H61A H 0.371853 0.416715 0.778526 0.099 Uiso 0.609(3) 1 calc R U P A 1
H61B H 0.320506 0.477816 0.727068 0.099 Uiso 0.609(3) 1 calc R U P A 1
C62 C 0.3545(10) 0.5288(10) 0.7882(6) 0.086(4) Uani 0.609(3) 1 d D U P A 1
H62A H 0.407812 0.542410 0.799279 0.103 Uiso 0.609(3) 1 calc R U P A 1
H62B H 0.326207 0.578719 0.764268 0.103 Uiso 0.609(3) 1 calc R U P A 1
C63 C 0.3050(14) 0.4937(11) 0.8423(8) 0.118(5) Uani 0.609(3) 1 d D U P A 1
H63A H 0.340371 0.470631 0.876303 0.142 Uiso 0.609(3) 1 calc R U P A 1
H63B H 0.270023 0.452353 0.837951 0.142 Uiso 0.609(3) 1 calc R U P A 1
C64 C 0.2543(14) 0.5674(13) 0.8464(12) 0.149(9) Uani 0.609(3) 1 d D U P A 1
H64A H 0.219215 0.552068 0.880233 0.224 Uiso 0.609(3) 1 calc R U P A 1
H64B H 0.290512 0.607588 0.849832 0.224 Uiso 0.609(3) 1 calc R U P A 1
H64C H 0.220786 0.589472 0.811819 0.224 Uiso 0.609(3) 1 calc R U P A 1
C61' C 0.381(2) 0.459(3) 0.7619(14) 0.083(6) Uani 0.391(3) 1 d D . P A 2
H61C H 0.378106 0.400575 0.772047 0.099 Uiso 0.391(3) 1 calc R U P A 2
H61D H 0.326844 0.483462 0.746660 0.099 Uiso 0.391(3) 1 calc R U P A 2
C62' C 0.3990(14) 0.4807(16) 0.8161(9) 0.086(4) Uani 0.391(3) 1 d D . P A 2
H62C H 0.450533 0.453376 0.833710 0.103 Uiso 0.391(3) 1 calc R U P A 2
H62D H 0.403598 0.538835 0.806588 0.103 Uiso 0.391(3) 1 calc R U P A 2
C63' C 0.3285(15) 0.4535(19) 0.8572(12) 0.118(5) Uani 0.391(3) 1 d D . P A 2
H63C H 0.342183 0.450991 0.896871 0.142 Uiso 0.391(3) 1 calc R U P A 2
H63D H 0.310539 0.401208 0.856962 0.142 Uiso 0.391(3) 1 calc R U P A 2
C64' C 0.264(2) 0.522(2) 0.830(2) 0.149(9) Uani 0.391(3) 1 d D . P A 2
H64D H 0.214221 0.512363 0.852041 0.224 Uiso 0.391(3) 1 calc R U P A 2
H64E H 0.284958 0.572492 0.829732 0.224 Uiso 0.391(3) 1 calc R U P A 2
H64F H 0.253649 0.523235 0.790246 0.224 Uiso 0.391(3) 1 calc R U P A 2
C65 C 0.4411(5) 0.5751(5) 0.6827(4) 0.078(2) Uani 1 1 d D . . . .
H65A H 0.435028 0.605958 0.710076 0.093 Uiso 0.609(3) 1 calc R U P A 1
H65B H 0.493355 0.587762 0.662519 0.093 Uiso 0.609(3) 1 calc R U P A 1
H65C H 0.478208 0.583756 0.649485 0.093 Uiso 0.391(3) 1 calc R U P A 2
H65D H 0.460924 0.604513 0.707725 0.093 Uiso 0.391(3) 1 calc R U P A 2
C66 C 0.3729(9) 0.6008(9) 0.6393(7) 0.095(5) Uani 0.609(3) 1 d D U P A 1
H66A H 0.320173 0.584298 0.657417 0.114 Uiso 0.609(3) 1 calc R U P A 1
H66B H 0.382264 0.578285 0.607387 0.114 Uiso 0.609(3) 1 calc R U P A 1
C67 C 0.3757(10) 0.6906(9) 0.6184(9) 0.103(5) Uani 0.609(3) 1 d D U P A 1
H67A H 0.425451 0.705548 0.595441 0.124 Uiso 0.609(3) 1 calc R U P A 1
H67B H 0.378339 0.710379 0.651884 0.124 Uiso 0.609(3) 1 calc R U P A 1
C68 C 0.3019(10) 0.7302(10) 0.5820(9) 0.120(6) Uani 0.609(3) 1 d D U P A 1
H68A H 0.305889 0.788069 0.569307 0.180 Uiso 0.609(3) 1 calc R U P A 1
H68B H 0.299750 0.711538 0.548418 0.180 Uiso 0.609(3) 1 calc R U P A 1
H68C H 0.252661 0.716367 0.604834 0.180 Uiso 0.609(3) 1 calc R U P A 1
C66' C 0.3559(10) 0.6087(16) 0.6610(13) 0.095(5) Uani 0.391(3) 1 d D . P A 2
H66C H 0.337054 0.574991 0.638861 0.114 Uiso 0.391(3) 1 calc R U P A 2
H66D H 0.321145 0.598542 0.695521 0.114 Uiso 0.391(3) 1 calc R U P A 2
C67' C 0.3351(18) 0.6948(15) 0.6248(11) 0.103(5) Uani 0.391(3) 1 d D . P A 2
H67C H 0.358867 0.732734 0.641454 0.124 Uiso 0.391(3) 1 calc R U P A 2
H67D H 0.275758 0.706081 0.621025 0.124 Uiso 0.391(3) 1 calc R U P A 2
C68' C 0.3738(17) 0.6989(17) 0.5668(12) 0.120(6) Uani 0.391(3) 1 d D . P A 2
H68D H 0.363879 0.752552 0.539837 0.180 Uiso 0.391(3) 1 calc R U P A 2
H68E H 0.432288 0.686601 0.571909 0.180 Uiso 0.391(3) 1 calc R U P A 2
H68F H 0.349854 0.660165 0.551645 0.180 Uiso 0.391(3) 1 calc R U P A 2
N9 N 0.9117(4) 0.0025(3) 0.7348(3) 0.0622(15) Uani 1 1 d D . . . .
C69 C 0.9090(4) -0.0465(4) 0.6936(3) 0.0641(18) Uani 1 1 d . . . . .
H69A H 0.895559 -0.101341 0.715756 0.077 Uiso 1 1 calc R U . . .
H69B H 0.864515 -0.023609 0.665641 0.077 Uiso 1 1 calc R U . . .
C70 C 0.9867(5) -0.0508(4) 0.6605(3) 0.071(2) Uani 1 1 d . . . . .
H70A H 1.003955 0.003895 0.641800 0.085 Uiso 1 1 calc R U . . .
H70B H 1.029855 -0.079938 0.687894 0.085 Uiso 1 1 calc R U . . .
C71 C 0.9779(5) -0.0913(5) 0.6156(4) 0.080(2) Uani 1 1 d . . . . .
H71A H 0.960027 -0.145707 0.634418 0.096 Uiso 1 1 calc R U . . .
H71B H 0.934913 -0.061817 0.588209 0.096 Uiso 1 1 calc R U . . .
C72 C 1.0535(6) -0.0966(5) 0.5832(4) 0.087(3) Uani 1 1 d . . . . .
H72A H 1.043425 -0.123519 0.554793 0.130 Uiso 1 1 calc R U . . .
H72B H 1.070906 -0.042914 0.563588 0.130 Uiso 1 1 calc R U . . .
H72C H 1.096048 -0.126898 0.609847 0.130 Uiso 1 1 calc R U . . .
C73 C 0.9840(5) -0.0244(3) 0.7736(3) 0.0652(18) Uani 1 1 d D . . . .
H73A H 0.989298 0.011614 0.797037 0.078 Uiso 0.609(3) 1 calc R U P A 1
H73B H 1.033885 -0.022870 0.750507 0.078 Uiso 0.609(3) 1 calc R U P A 1
H73C H 0.977788 0.005362 0.801696 0.078 Uiso 0.391(3) 1 calc R U P A 2
H73D H 1.030925 -0.002500 0.749434 0.078 Uiso 0.391(3) 1 calc R U P A 2
C74 C 0.9732(7) -0.1093(6) 0.8128(6) 0.061(3) Uani 0.609(3) 1 d D . P A 1
H74A H 0.971134 -0.145874 0.789520 0.073 Uiso 0.609(3) 1 calc R U P A 1
H74B H 0.921824 -0.111439 0.834322 0.073 Uiso 0.609(3) 1 calc R U P A 1
C75 C 1.0450(7) -0.1346(7) 0.8546(5) 0.070(3) Uani 0.609(3) 1 d D . P A 1
H75A H 1.050958 -0.093778 0.873962 0.084 Uiso 0.609(3) 1 calc R U P A 1
H75B H 1.034087 -0.185362 0.884438 0.084 Uiso 0.609(3) 1 calc R U P A 1
C76 C 1.1236(9) -0.1450(11) 0.8239(8) 0.106(5) Uani 0.609(3) 1 d D U P A 1
H76A H 1.168147 -0.161138 0.851803 0.159 Uiso 0.609(3) 1 calc R U P A 1
H76B H 1.118157 -0.186058 0.805319 0.159 Uiso 0.609(3) 1 calc R U P A 1
H76C H 1.135015 -0.094543 0.794851 0.159 Uiso 0.609(3) 1 calc R U P A 1
C74' C 1.0131(10) -0.1100(8) 0.8094(10) 0.061(3) Uani 0.391(3) 1 d D . P A 2
H74C H 0.973156 -0.130481 0.840168 0.073 Uiso 0.391(3) 1 calc R U P A 2
H74D H 1.013349 -0.144127 0.784164 0.073 Uiso 0.391(3) 1 calc R U P A 2
C75' C 1.0971(12) -0.1187(9) 0.8369(9) 0.070(3) Uani 0.391(3) 1 d D . P A 2
H75C H 1.138619 -0.097106 0.807509 0.084 Uiso 0.391(3) 1 calc R U P A 2
H75D H 1.097508 -0.090418 0.865896 0.084 Uiso 0.391(3) 1 calc R U P A 2
C76' C 1.1131(12) -0.2077(10) 0.8649(11) 0.106(5) Uani 0.391(3) 1 d D . P A 2
H76D H 1.166428 -0.217932 0.883601 0.159 Uiso 0.391(3) 1 calc R U P A 2
H76E H 1.071219 -0.228000 0.893604 0.159 Uiso 0.391(3) 1 calc R U P A 2
H76F H 1.112072 -0.234646 0.835582 0.159 Uiso 0.391(3) 1 calc R U P A 2
C77 C 0.8335(5) -0.0070(5) 0.7685(4) 0.083(3) Uani 1 1 d . . . . .
H77A H 0.827658 -0.064550 0.787628 0.100 Uiso 1 1 calc R U . . .
H77B H 0.788049 0.012381 0.740939 0.100 Uiso 1 1 calc R U . . .
C78 C 0.8241(6) 0.0348(6) 0.8138(5) 0.100(3) Uani 1 1 d D . . . .
H78A H 0.820453 0.093161 0.794830 0.121 Uiso 0.609(3) 1 calc R U P A 1
H78B H 0.872431 0.021522 0.839041 0.121 Uiso 0.609(3) 1 calc R U P A 1
H78C H 0.846155 0.088238 0.799186 0.121 Uiso 0.391(3) 1 calc R U P A 2
H78D H 0.854899 0.003929 0.848670 0.121 Uiso 0.391(3) 1 calc R U P A 2
C79 C 0.7475(9) 0.0101(11) 0.8503(8) 0.100(5) Uani 0.609(3) 1 d D U P A 1
H79A H 0.701894 0.008892 0.824922 0.120 Uiso 0.609(3) 1 calc R U P A 1
H79B H 0.757418 -0.044246 0.877431 0.120 Uiso 0.609(3) 1 calc R U P A 1
C80 C 0.724(8) 0.067(4) 0.8841(18) 0.166(11) Uani 0.609(3) 1 d D . P A 1
H80A H 0.675429 0.050009 0.906758 0.249 Uiso 0.609(3) 1 calc R U P A 1
H80B H 0.768756 0.068011 0.909821 0.249 Uiso 0.609(3) 1 calc R U P A 1
H80C H 0.713267 0.121115 0.857345 0.249 Uiso 0.609(3) 1 calc R U P A 1
C81 C 0.9240(18) 0.0916(10) 0.7018(15) 0.064(2) Uani 0.609(3) 1 d D . P A 1
H81A H 0.935405 0.120403 0.729301 0.077 Uiso 0.609(3) 1 calc R U P A 1
H81B H 0.970514 0.096049 0.675353 0.077 Uiso 0.609(3) 1 calc R U P A 1
C82 C 0.8467(10) 0.1277(9) 0.6680(7) 0.071(4) Uani 0.609(3) 1 d D U P A 1
H82A H 0.837894 0.102166 0.638121 0.085 Uiso 0.609(3) 1 calc R U P A 1
H82B H 0.799346 0.119028 0.693973 0.085 Uiso 0.609(3) 1 calc R U P A 1
C83 C 0.8560(11) 0.2159(9) 0.6404(8) 0.086(5) Uani 0.609(3) 1 d D U P A 1
H83A H 0.904611 0.223641 0.615517 0.104 Uiso 0.609(3) 1 calc R U P A 1
H83B H 0.864862 0.240575 0.670734 0.104 Uiso 0.609(3) 1 calc R U P A 1
C84 C 0.7826(11) 0.2581(12) 0.6046(9) 0.118(7) Uani 0.609(3) 1 d D U P A 1
H84A H 0.791832 0.314793 0.587725 0.177 Uiso 0.609(3) 1 calc R U P A 1
H84B H 0.774259 0.234766 0.573845 0.177 Uiso 0.609(3) 1 calc R U P A 1
H84C H 0.734496 0.251705 0.629080 0.177 Uiso 0.609(3) 1 calc R U P A 1
C79' C 0.7338(9) 0.043(2) 0.8287(13) 0.100(5) Uani 0.391(3) 1 d D . P A 2
H79C H 0.707796 0.093500 0.803652 0.120 Uiso 0.391(3) 1 calc R U P A 2
H79D H 0.704102 -0.002068 0.825044 0.120 Uiso 0.391(3) 1 calc R U P A 2
C80' C 0.736(14) 0.043(6) 0.891(2) 0.166(11) Uani 0.391(3) 1 d D . P A 2
H80D H 0.680570 0.047661 0.904824 0.249 Uiso 0.391(3) 1 calc R U P A 2
H80E H 0.762661 -0.007479 0.914941 0.249 Uiso 0.391(3) 1 calc R U P A 2
H80F H 0.766326 0.087361 0.893713 0.249 Uiso 0.391(3) 1 calc R U P A 2
C81' C 0.918(3) 0.0879(15) 0.699(2) 0.064(2) Uani 0.391(3) 1 d D . P A 2
H81C H 0.975103 0.094787 0.687386 0.077 Uiso 0.391(3) 1 calc R U P A 2
H81D H 0.905932 0.120526 0.724754 0.077 Uiso 0.391(3) 1 calc R U P A 2
C82' C 0.8663(17) 0.1250(15) 0.6450(11) 0.071(4) Uani 0.391(3) 1 d D . P A 2
H82C H 0.882620 0.098956 0.615882 0.085 Uiso 0.391(3) 1 calc R U P A 2
H82D H 0.808644 0.114937 0.654415 0.085 Uiso 0.391(3) 1 calc R U P A 2
C83' C 0.875(2) 0.2142(15) 0.6195(13) 0.086(5) Uani 0.391(3) 1 d D . P A 2
H83C H 0.931042 0.223816 0.605634 0.104 Uiso 0.391(3) 1 calc R U P A 2
H83D H 0.865447 0.239299 0.650121 0.104 Uiso 0.391(3) 1 calc R U P A 2
C84' C 0.8162(19) 0.254(2) 0.5701(13) 0.118(7) Uani 0.391(3) 1 d D . P A 2
H84D H 0.824575 0.310970 0.555591 0.177 Uiso 0.391(3) 1 calc R U P A 2
H84E H 0.825998 0.230211 0.539245 0.177 Uiso 0.391(3) 1 calc R U P A 2
H84F H 0.760359 0.245704 0.583762 0.177 Uiso 0.391(3) 1 calc R U P A 2
N10 N 0.9146(3) 0.5910(3) 0.5872(2) 0.0498(13) Uani 1 1 d . . . . .
C85 C 0.8607(4) 0.5513(4) 0.6383(3) 0.067(2) Uani 1 1 d D . . . .
H85A H 0.807958 0.542075 0.623520 0.081 Uiso 0.609(3) 1 calc R U P A 1
H85B H 0.850164 0.588428 0.660845 0.081 Uiso 0.609(3) 1 calc R U P A 1
H85C H 0.803009 0.563074 0.626783 0.081 Uiso 0.391(3) 1 calc R U P A 2
H85D H 0.870311 0.573300 0.669950 0.081 Uiso 0.391(3) 1 calc R U P A 2
C86 C 0.8966(8) 0.4720(6) 0.6783(5) 0.063(4) Uani 0.609(3) 1 d D U P A 1
H86A H 0.917141 0.437889 0.655349 0.075 Uiso 0.609(3) 1 calc R U P A 1
H86B H 0.942793 0.481860 0.700002 0.075 Uiso 0.609(3) 1 calc R U P A 1
C87 C 0.8325(13) 0.4293(15) 0.7202(7) 0.062(4) Uani 0.609(3) 1 d D U P A 1
H87A H 0.803170 0.467647 0.736401 0.075 Uiso 0.609(3) 1 calc R U P A 1
H87B H 0.859361 0.386990 0.752237 0.075 Uiso 0.609(3) 1 calc R U P A 1
C88 C 0.7721(8) 0.3924(7) 0.6909(6) 0.084(3) Uani 0.609(3) 1 d D . P A 1
H88A H 0.731839 0.365521 0.718928 0.126 Uiso 0.609(3) 1 calc R U P A 1
H88B H 0.744761 0.434298 0.659589 0.126 Uiso 0.609(3) 1 calc R U P A 1
H88C H 0.800912 0.353698 0.675415 0.126 Uiso 0.609(3) 1 calc R U P A 1
C86' C 0.8791(15) 0.4601(7) 0.6594(9) 0.063(4) Uani 0.391(3) 1 d D . P A 2
H86C H 0.870421 0.438849 0.627164 0.075 Uiso 0.391(3) 1 calc R U P A 2
H86D H 0.936837 0.448957 0.670748 0.075 Uiso 0.391(3) 1 calc R U P A 2
C87' C 0.827(2) 0.416(2) 0.7101(11) 0.062(4) Uani 0.391(3) 1 d D . P A 2
H87C H 0.839489 0.358095 0.721074 0.075 Uiso 0.391(3) 1 calc R U P A 2
H87D H 0.768489 0.426837 0.699941 0.075 Uiso 0.391(3) 1 calc R U P A 2
C88' C 0.8465(14) 0.4477(12) 0.7596(10) 0.084(3) Uani 0.391(3) 1 d D . P A 2
H88D H 0.814174 0.421204 0.793309 0.126 Uiso 0.391(3) 1 calc R U P A 2
H88E H 0.904229 0.436850 0.769164 0.126 Uiso 0.391(3) 1 calc R U P A 2
H88F H 0.833577 0.505254 0.748135 0.126 Uiso 0.391(3) 1 calc R U P A 2
C89 C 0.9991(4) 0.5975(4) 0.6068(3) 0.0524(15) Uani 1 1 d . . . . .
H89A H 1.030941 0.626185 0.572926 0.063 Uiso 1 1 calc R U . . .
H89B H 1.024750 0.543145 0.622508 0.063 Uiso 1 1 calc R U . . .
C90 C 1.0045(5) 0.6393(5) 0.6515(3) 0.071(2) Uani 1 1 d . . . . .
H90A H 0.993221 0.601785 0.689898 0.085 Uiso 1 1 calc R U . . .
H90B H 0.963037 0.684125 0.643455 0.085 Uiso 1 1 calc R U . . .
C91 C 1.0881(6) 0.6707(5) 0.6516(3) 0.081(2) Uani 1 1 d . . . . .
H91A H 1.129439 0.627373 0.652997 0.097 Uiso 1 1 calc R U . . .
H91B H 1.095461 0.713957 0.615133 0.097 Uiso 1 1 calc R U . . .
C92 C 1.1023(8) 0.7021(6) 0.7013(4) 0.111(4) Uani 1 1 d . . . . .
H92A H 1.157140 0.721325 0.698806 0.166 Uiso 1 1 calc R U . . .
H92B H 1.062542 0.745982 0.699727 0.166 Uiso 1 1 calc R U . . .
H92C H 1.096554 0.659312 0.737629 0.166 Uiso 1 1 calc R U . . .
C93 C 0.8753(4) 0.6733(4) 0.5574(3) 0.0566(17) Uani 1 1 d . . . . .
H93A H 0.858718 0.698103 0.587167 0.068 Uiso 1 1 calc R U . . .
H93B H 0.825465 0.666861 0.537802 0.068 Uiso 1 1 calc R U . . .
C94 C 0.9281(4) 0.7306(3) 0.5135(2) 0.0510(15) Uani 1 1 d . . . . .
H94A H 0.966127 0.754221 0.533522 0.061 Uiso 1 1 calc R U . . .
H94B H 0.960275 0.701254 0.491440 0.061 Uiso 1 1 calc R U . . .
C95 C 0.8748(5) 0.7960(4) 0.4729(3) 0.0574(17) Uani 1 1 d . . . . .
H95A H 0.849885 0.774937 0.444540 0.069 Uiso 1 1 calc R U . . .
H95B H 0.830532 0.812818 0.494950 0.069 Uiso 1 1 calc R U . . .
C96 C 0.9215(5) 0.8673(4) 0.4415(3) 0.073(2) Uani 1 1 d . . . . .
H96A H 0.884856 0.907990 0.415837 0.110 Uiso 1 1 calc R U . . .
H96B H 0.945386 0.889085 0.469355 0.110 Uiso 1 1 calc R U . . .
H96C H 0.964736 0.851211 0.418954 0.110 Uiso 1 1 calc R U . . .
C97 C 0.9207(3) 0.5435(3) 0.5449(3) 0.0489(15) Uani 1 1 d . . . . .
H97A H 0.951642 0.492597 0.563495 0.059 Uiso 1 1 calc R U . . .
H97B H 0.952495 0.573498 0.511393 0.059 Uiso 1 1 calc R U . . .
C98 C 0.8406(4) 0.5247(4) 0.5229(3) 0.0587(17) Uani 1 1 d . . . . .
H98A H 0.808496 0.493308 0.555704 0.070 Uiso 1 1 calc R U . . .
H98B H 0.808894 0.574997 0.503731 0.070 Uiso 1 1 calc R U . . .
C99 C 0.8552(4) 0.4787(4) 0.4813(3) 0.0591(18) Uani 1 1 d . . . . .
H99A H 0.886278 0.428189 0.500907 0.071 Uiso 1 1 calc R U . . .
H99B H 0.888547 0.509775 0.449177 0.071 Uiso 1 1 calc R U . . .
C100 C 0.7775(4) 0.4600(5) 0.4574(3) 0.074(2) Uani 1 1 d . . . . .
H10E H 0.790503 0.430001 0.430647 0.112 Uiso 1 1 calc R U . . .
H10F H 0.744662 0.428150 0.488957 0.112 Uiso 1 1 calc R U . . .
H10G H 0.746932 0.509768 0.437206 0.112 Uiso 1 1 calc R U . . .
O1S O 0.6019(6) 0.0570(7) 1.1188(5) 0.181(4) Uani 1 1 d D U . . .
C1S C 0.4697(8) 0.0281(13) 1.1524(8) 0.257(11) Uani 1 1 d D U . . .
H1SA H 0.433889 0.020301 1.185669 0.386 Uiso 1 1 calc R U . . .
H1SB H 0.469042 -0.018166 1.138573 0.386 Uiso 1 1 calc R U . . .
H1SC H 0.450741 0.076037 1.121761 0.386 Uiso 1 1 calc R U . . .
C2S C 0.5544(9) 0.0375(14) 1.1694(6) 0.229(9) Uani 1 1 d D U . . .
H2SA H 0.554875 0.080372 1.187316 0.275 Uiso 1 1 calc R U . . .
H2SB H 0.576335 -0.012637 1.197304 0.275 Uiso 1 1 calc R U . . .
C3S C 0.6856(8) 0.0528(13) 1.1341(7) 0.233(9) Uani 1 1 d D U . . .
H3SA H 0.703861 -0.001573 1.157837 0.279 Uiso 1 1 calc R U . . .
H3SB H 0.696139 0.090852 1.155005 0.279 Uiso 1 1 calc R U . . .
C4S C 0.7273(10) 0.076(2) 1.0746(9) 0.45(2) Uani 1 1 d D U . . .
H4SA H 0.768496 0.114220 1.073480 0.674 Uiso 1 1 calc DR U . . .
H4SB H 0.686679 0.100553 1.044614 0.674 Uiso 1 1 calc R U . . .
H4SC H 0.753001 0.028460 1.068109 0.674 Uiso 1 1 calc DR U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
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'
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
N2 Mo1 O6 109.4(6) . . ?
N2' Mo1 O6 94.8(11) . . ?
N2 Mo1 O8 95.7(6) . . ?
N2' Mo1 O8 110.7(11) . . ?
O6 Mo1 O8 154.50(16) . . ?
N2 Mo1 N1 101.5(10) . . ?
N2' Mo1 N1 96.6(17) . . ?
O6 Mo1 N1 90.72(18) . . ?
O8 Mo1 N1 88.53(18) . . ?
N2 Mo1 O7 99.3(10) . . ?
N2' Mo1 O7 104.7(17) . . ?
O6 Mo1 O7 86.73(18) . . ?
O8 Mo1 O7 84.84(17) . . ?
N1 Mo1 O7 158.73(17) . . ?
N2 Mo1 O1 172.5(5) . . ?
N2' Mo1 O1 171.6(9) . . ?
O6 Mo1 O1 77.92(14) . . ?
O8 Mo1 O1 76.88(14) . . ?
N1 Mo1 O1 79.60(15) . . ?
O7 Mo1 O1 79.21(14) . . ?
N3 Mo2 O16 105.8(2) . . ?
N3 Mo2 O9 103.34(19) . . ?
O16 Mo2 O9 89.71(15) . . ?
N3 Mo2 O13 99.5(2) . . ?
O16 Mo2 O13 154.64(15) . . ?
O9 Mo2 O13 85.06(15) . . ?
N3 Mo2 N1 98.5(2) . . ?
O16 Mo2 N1 90.11(17) . . ?
O9 Mo2 N1 157.35(17) . . ?
O13 Mo2 N1 85.45(17) . . ?
N3 Mo2 O1 174.8(2) . . ?
O16 Mo2 O1 78.42(13) . . ?
O9 Mo2 O1 79.57(13) . . ?
O13 Mo2 O1 76.24(13) . . ?
N1 Mo2 O1 78.22(15) . . ?
O2 Mo3 O12 105.41(17) . . ?
O2 Mo3 O11 103.11(17) . . ?
O12 Mo3 O11 88.16(15) . . ?
O2 Mo3 O9 103.68(16) . . ?
O12 Mo3 O9 87.85(15) . . ?
O11 Mo3 O9 153.02(15) . . ?
O2 Mo3 O10 103.25(16) . . ?
O12 Mo3 O10 151.34(15) . . ?
O11 Mo3 O10 85.29(15) . . ?
O9 Mo3 O10 85.51(15) . . ?
O2 Mo3 O1 178.05(15) . . ?
O12 Mo3 O1 76.23(13) . . ?
O11 Mo3 O1 77.90(13) . . ?
O9 Mo3 O1 75.23(13) . . ?
O10 Mo3 O1 75.12(13) . . ?
O3 Mo4 O13 105.0(2) . . ?
O3 Mo4 O6 103.5(2) . . ?
O13 Mo4 O6 91.03(17) . . ?
O3 Mo4 O10 103.00(19) . . ?
O13 Mo4 O10 90.27(16) . . ?
O6 Mo4 O10 152.14(16) . . ?
O3 Mo4 O14 101.53(19) . . ?
O13 Mo4 O14 153.42(15) . . ?
O6 Mo4 O14 83.23(17) . . ?
O10 Mo4 O14 83.25(15) . . ?
O3 Mo4 O1 177.98(19) . . ?
O13 Mo4 O1 76.77(14) . . ?
O6 Mo4 O1 75.48(14) . . ?
O10 Mo4 O1 77.75(13) . . ?
O14 Mo4 O1 76.66(13) . . ?
O4 Mo5 O7 103.49(19) . . ?
O4 Mo5 O14 105.42(18) . . ?
O7 Mo5 O14 90.73(18) . . ?
O4 Mo5 O11 103.04(18) . . ?
O7 Mo5 O11 152.98(16) . . ?
O14 Mo5 O11 87.12(16) . . ?
O4 Mo5 O15 102.84(18) . . ?
O7 Mo5 O15 86.83(18) . . ?
O14 Mo5 O15 151.42(15) . . ?
O11 Mo5 O15 82.41(15) . . ?
O4 Mo5 O1 177.78(16) . . ?
O7 Mo5 O1 76.52(14) . . ?
O14 Mo5 O1 76.79(14) . . ?
O11 Mo5 O1 76.78(13) . . ?
O15 Mo5 O1 74.95(13) . . ?
O5 Mo6 O8 105.0(2) . . ?
O5 Mo6 O15 103.49(18) . . ?
O8 Mo6 O15 90.58(18) . . ?
O5 Mo6 O16 102.62(18) . . ?
O8 Mo6 O16 88.75(16) . . ?
O15 Mo6 O16 153.12(15) . . ?
O5 Mo6 O12 101.75(19) . . ?
O8 Mo6 O12 153.10(16) . . ?
O15 Mo6 O12 85.88(16) . . ?
O16 Mo6 O12 82.71(14) . . ?
O5 Mo6 O1 177.16(17) . . ?
O8 Mo6 O1 76.34(15) . . ?
O15 Mo6 O1 78.92(14) . . ?
O16 Mo6 O1 74.82(13) . . ?
O12 Mo6 O1 76.81(12) . . ?
Mo1 O1 Mo2 94.86(12) . . ?
Mo1 O1 Mo6 91.73(11) . . ?
Mo2 O1 Mo6 91.75(12) . . ?
Mo1 O1 Mo4 91.50(12) . . ?
Mo2 O1 Mo4 91.54(12) . . ?
Mo6 O1 Mo4 175.18(16) . . ?
Mo1 O1 Mo3 175.81(16) . . ?
Mo2 O1 Mo3 89.34(11) . . ?
Mo6 O1 Mo3 88.16(11) . . ?
Mo4 O1 Mo3 88.35(11) . . ?
Mo1 O1 Mo5 89.44(11) . . ?
Mo2 O1 Mo5 175.70(16) . . ?
Mo6 O1 Mo5 88.06(11) . . ?
Mo4 O1 Mo5 88.39(11) . . ?
Mo3 O1 Mo5 86.36(10) . . ?
Mo4 O6 Mo1 114.97(19) . . ?
Mo5 O7 Mo1 114.62(18) . . ?
Mo6 O8 Mo1 114.96(18) . . ?
Mo3 O9 Mo2 115.59(16) . . ?
Mo4 O10 Mo3 118.74(17) . . ?
Mo3 O11 Mo5 118.93(18) . . ?
Mo3 O12 Mo6 118.45(17) . . ?
Mo4 O13 Mo2 115.30(18) . . ?
Mo5 O14 Mo4 118.15(18) . . ?
Mo6 O15 Mo5 118.00(18) . . ?
Mo2 O16 Mo6 115.01(17) . . ?
C1 N1 Mo1 125.8(4) . . ?
C1 N1 Mo2 126.9(4) . . ?
Mo1 N1 Mo2 107.3(2) . . ?
C7 N2 Mo1 175.9(19) . . ?
C7' N2' Mo1 170(4) . . ?
C13' N3 Mo2 175.7(15) . . ?
C13 N3 Mo2 159.7(7) . . ?
C2 C1 C6 117.0(6) . . ?
C2 C1 N1 120.7(6) . . ?
C6 C1 N1 122.3(6) . . ?
C1 C2 C3 121.9(8) . . ?
C1 C2 Cl1 120.7(5) . . ?
C3 C2 Cl1 117.4(7) . . ?
C4 C3 C2 118.3(9) . . ?
C5 C4 C3 121.7(8) . . ?
C4 C5 C6 118.2(9) . . ?
C5 C6 C1 122.9(8) . . ?
C5 C6 Cl2 117.6(7) . . ?
C1 C6 Cl2 119.5(5) . . ?
N2 C7 C8 113.7(16) . . ?
N2 C7 C12 111.3(14) . . ?
C8 C7 C12 119.8(14) . . ?
C7 C8 C9 105.7(14) . . ?
C8 C9 C10 101.1(17) . . ?
C11 C10 C9 104.2(19) . . ?
C12 C11 C10 101.7(16) . . ?
C7 C12 C11 112.2(12) . . ?
C18 C13 N3 115.1(13) . . ?
C18 C13 C14 117.5(16) . . ?
N3 C13 C14 107.2(14) . . ?
C13 C14 C15 110.0(16) . . ?
C16 C15 C14 109.4(14) . . ?
C17 C16 C15 107.6(17) . . ?
C16 C17 C18 114.2(16) . . ?
C13 C18 C17 109.0(19) . . ?
N2' C7' C8' 109(3) . . ?
N2' C7' C12' 107.9(19) . . ?
C8' C7' C12' 111.7(19) . . ?
C7' C8' C9' 120(2) . . ?
C8' C9' C10' 110(3) . . ?
C11' C10' C9' 129(3) . . ?
C12' C11' C10' 106(2) . . ?
C11' C12' C7' 117(2) . . ?
N3 C13' C14' 115(2) . . ?
N3 C13' C18' 103(2) . . ?
C14' C13' C18' 105(3) . . ?
C13' C14' C15' 113(2) . . ?
C16' C15' C14' 105(2) . . ?
C17' C16' C15' 128(3) . . ?
C16' C17' C18' 103(2) . . ?
C17' C18' C13' 115(3) . . ?
N5' Mo7 O22 109.8(9) . . ?
N5 Mo7 O22 99.2(5) . . ?
N5' Mo7 N4 106.6(10) . . ?
N5 Mo7 N4 96.5(5) . . ?
O22 Mo7 N4 92.65(17) . . ?
N5' Mo7 O24 94.4(9) . . ?
N5 Mo7 O24 106.3(5) . . ?
O22 Mo7 O24 154.01(16) . . ?
N4 Mo7 O24 89.34(19) . . ?
N5' Mo7 O23 95.4(9) . . ?
N5 Mo7 O23 106.2(5) . . ?
O22 Mo7 O23 85.13(16) . . ?
N4 Mo7 O23 157.28(18) . . ?
O24 Mo7 O23 83.16(18) . . ?
N5' Mo7 O17 169.2(7) . . ?
N5 Mo7 O17 175.2(4) . . ?
O22 Mo7 O17 78.18(13) . . ?
N4 Mo7 O17 79.73(16) . . ?
O24 Mo7 O17 76.69(15) . . ?
O23 Mo7 O17 77.67(15) . . ?
N6 Mo8 O32 106.1(2) . . ?
N6 Mo8 O25 101.2(2) . . ?
O32 Mo8 O25 90.47(17) . . ?
N6 Mo8 O29 99.4(2) . . ?
O32 Mo8 O29 154.36(15) . . ?
O25 Mo8 O29 87.44(15) . . ?
N6 Mo8 N4 100.3(2) . . ?
O32 Mo8 N4 87.50(18) . . ?
O25 Mo8 N4 158.14(17) . . ?
O29 Mo8 N4 85.08(16) . . ?
N6 Mo8 O17 175.49(18) . . ?
O32 Mo8 O17 77.69(14) . . ?
O25 Mo8 O17 81.05(14) . . ?
O29 Mo8 O17 76.74(13) . . ?
N4 Mo8 O17 77.24(16) . . ?
O18 Mo9 O28 105.1(2) . . ?
O18 Mo9 O27 103.4(2) . . ?
O28 Mo9 O27 89.79(17) . . ?
O18 Mo9 O25 102.58(19) . . ?
O28 Mo9 O25 87.87(17) . . ?
O27 Mo9 O25 153.65(16) . . ?
O18 Mo9 O26 104.42(19) . . ?
O28 Mo9 O26 150.37(16) . . ?
O27 Mo9 O26 85.50(16) . . ?
O25 Mo9 O26 83.68(16) . . ?
O18 Mo9 O17 177.87(18) . . ?
O28 Mo9 O17 76.19(15) . . ?
O27 Mo9 O17 78.24(14) . . ?
O25 Mo9 O17 75.72(13) . . ?
O26 Mo9 O17 74.21(13) . . ?
O19 Mo10 O29 104.75(17) . . ?
O19 Mo10 O26 103.55(17) . . ?
O29 Mo10 O26 88.61(16) . . ?
O19 Mo10 O22 102.90(17) . . ?
O29 Mo10 O22 90.79(15) . . ?
O26 Mo10 O22 152.79(15) . . ?
O19 Mo10 O30 101.16(17) . . ?
O29 Mo10 O30 154.08(15) . . ?
O26 Mo10 O30 84.41(16) . . ?
O22 Mo10 O30 84.35(15) . . ?
O19 Mo10 O17 178.01(15) . . ?
O29 Mo10 O17 76.76(13) . . ?
O26 Mo10 O17 77.71(13) . . ?
O22 Mo10 O17 75.68(14) . . ?
O30 Mo10 O17 77.37(13) . . ?
O20 Mo11 O23 105.8(2) . . ?
O20 Mo11 O30 104.87(18) . . ?
O23 Mo11 O30 90.77(17) . . ?
O20 Mo11 O31 103.02(19) . . ?
O23 Mo11 O31 87.91(19) . . ?
O30 Mo11 O31 151.34(16) . . ?
O20 Mo11 O27 101.2(2) . . ?
O23 Mo11 O27 152.83(17) . . ?
O30 Mo11 O27 85.67(16) . . ?
O31 Mo11 O27 82.62(18) . . ?
O20 Mo11 O17 177.5(2) . . ?
O23 Mo11 O17 76.14(15) . . ?
O30 Mo11 O17 76.60(13) . . ?
O31 Mo11 O17 75.30(14) . . ?
O27 Mo11 O17 76.83(14) . . ?
O21 Mo12 O24 105.3(2) . . ?
O21 Mo12 O31 103.1(2) . . ?
O24 Mo12 O31 90.9(2) . . ?
O21 Mo12 O32 103.3(2) . . ?
O24 Mo12 O32 89.84(18) . . ?
O31 Mo12 O32 152.42(15) . . ?
O21 Mo12 O28 101.2(2) . . ?
O24 Mo12 O28 153.45(16) . . ?
O31 Mo12 O28 84.64(18) . . ?
O32 Mo12 O28 82.53(17) . . ?
O21 Mo12 O17 177.3(2) . . ?
O24 Mo12 O17 76.49(15) . . ?
O31 Mo12 O17 78.76(14) . . ?
O32 Mo12 O17 74.61(13) . . ?
O28 Mo12 O17 76.97(14) . . ?
Mo7 O17 Mo8 95.09(13) . . ?
Mo7 O17 Mo10 91.21(12) . . ?
Mo8 O17 Mo10 91.42(12) . . ?
Mo7 O17 Mo12 91.53(12) . . ?
Mo8 O17 Mo12 92.18(12) . . ?
Mo10 O17 Mo12 175.27(17) . . ?
Mo7 O17 Mo9 176.49(17) . . ?
Mo8 O17 Mo9 88.41(12) . . ?
Mo10 O17 Mo9 88.90(11) . . ?
Mo12 O17 Mo9 88.13(11) . . ?
Mo7 O17 Mo11 90.45(12) . . ?
Mo8 O17 Mo11 174.43(17) . . ?
Mo10 O17 Mo11 88.00(11) . . ?
Mo12 O17 Mo11 88.12(11) . . ?
Mo9 O17 Mo11 86.04(11) . . ?
Mo10 O22 Mo7 114.72(17) . . ?
Mo11 O23 Mo7 115.56(19) . . ?
Mo12 O24 Mo7 115.28(19) . . ?
Mo8 O25 Mo9 114.59(18) . . ?
Mo10 O26 Mo9 119.16(17) . . ?
Mo9 O27 Mo11 118.89(19) . . ?
Mo9 O28 Mo12 118.3(2) . . ?
Mo10 O29 Mo8 114.75(17) . . ?
Mo11 O30 Mo10 118.04(18) . . ?
Mo12 O31 Mo11 117.61(19) . . ?
Mo8 O32 Mo12 115.49(18) . . ?
C19 N4 Mo7 129.1(4) . . ?
C19 N4 Mo8 122.9(4) . . ?
Mo7 N4 Mo8 107.9(2) . . ?
C25 N5 Mo7 171.6(11) . . ?
C25' N5' Mo7 176(2) . . ?
C31 N6 Mo8 166.3(5) . . ?
C24 C19 C20 116.0(6) . . ?
C24 C19 N4 123.2(6) . . ?
C20 C19 N4 120.7(6) . . ?
C19 C20 C21 121.7(8) . . ?
C19 C20 Cl3 120.1(5) . . ?
C21 C20 Cl3 118.2(6) . . ?
C22 C21 C20 119.8(8) . . ?
C23 C22 C21 120.5(8) . . ?
C22 C23 C24 118.5(8) . . ?
C23 C24 C19 123.5(7) . . ?
C23 C24 Cl4 117.2(6) . . ?
C19 C24 Cl4 119.3(5) . . ?
N5 C25 C30 112.8(13) . . ?
N5 C25 C26 109.3(10) . . ?
C30 C25 C26 112.4(13) . . ?
C25 C26 C27 110.5(11) . . ?
C28 C27 C26 111.8(15) . . ?
C27 C28 C29 114.5(16) . . ?
C28 C29 C30 108.0(13) . . ?
C25 C30 C29 112.4(13) . . ?
N5' C25' C30' 109.9(17) . . ?
N5' C25' C26' 109.8(19) . . ?
C30' C25' C26' 109.4(18) . . ?
C27' C26' C25' 113(2) . . ?
C28' C27' C26' 113(2) . . ?
C27' C28' C29' 113(3) . . ?
C30' C29' C28' 106(2) . . ?
C25' C30' C29' 112(2) . . ?
N6 C31 C32 109.5(6) . . ?
N6 C31 C36 110.6(6) . . ?
C32 C31 C36 113.2(6) . . ?
C31 C32 C33 109.0(8) . . ?
C34 C33 C32 110.8(8) . . ?
C35 C34 C33 113.6(8) . . ?
C34 C35 C36 110.3(8) . . ?
C35 C36 C31 110.3(7) . . ?
C49 N7 C37 111.0(4) . . ?
C49 N7 C41 107.2(4) . . ?
C37 N7 C41 111.6(4) . . ?
C49 N7 C45 110.7(4) . . ?
C37 N7 C45 106.5(4) . . ?
C41 N7 C45 109.8(4) . . ?
C38 C37 N7 115.8(5) . . ?
C39 C38 C37 110.7(5) . . ?
C38 C39 C40 113.2(6) . . ?
C42 C41 N7 115.7(5) . . ?
C41 C42 C43 110.0(5) . . ?
C44 C43 C42 111.8(6) . . ?
C46 C45 N7 116.4(4) . . ?
C45 C46 C47 108.6(5) . . ?
C48 C47 C46 112.9(5) . . ?
N7 C49 C50 114.6(5) . . ?
C49 C50 C51 110.0(6) . . ?
C52 C51 C50 111.8(9) . . ?
C61' N8 C57' 103(2) . . ?
C61' N8 C53 108.3(11) . . ?
C57' N8 C53 115.4(8) . . ?
C61 N8 C53 106.9(7) . . ?
C61 N8 C57 115.7(15) . . ?
C53 N8 C57 107.4(7) . . ?
C61' N8 C65 117(2) . . ?
C57' N8 C65 102.4(14) . . ?
C61 N8 C65 107.3(14) . . ?
C53 N8 C65 110.3(6) . . ?
C57 N8 C65 109.1(9) . . ?
N8 C53 C54 114.8(5) . . ?
C55 C54 C53 116.5(7) . . ?
C56 C55 C54 116.4(7) . . ?
N8 C57 C58 121.5(13) . . ?
C57 C58 C59 111.5(15) . . ?
C60 C59 C58 111(2) . . ?
N8 C57' C58' 110(2) . . ?
C57' C58' C59' 106(2) . . ?
C60' C59' C58' 119(4) . . ?
N8 C61 C62 113.5(11) . . ?
C63 C62 C61 113.0(12) . . ?
C62 C63 C64 101.8(17) . . ?
N8 C61' C62' 112.3(15) . . ?
C63' C62' C61' 106.6(18) . . ?
C62' C63' C64' 100(3) . . ?
C66 C65 N8 113.1(8) . . ?
N8 C65 C66' 112.7(12) . . ?
C65 C66 C67 103.2(10) . . ?
C66 C67 C68 111.8(12) . . ?
C67' C66' C65 125(2) . . ?
C66' C67' C68' 103(2) . . ?
C73 N9 C81' 110.0(13) . . ?
C73 N9 C77 111.4(6) . . ?
C81' N9 C77 110(3) . . ?
C73 N9 C69 110.2(6) . . ?
C81' N9 C69 107(2) . . ?
C77 N9 C69 108.2(5) . . ?
C73 N9 C81 104.8(8) . . ?
C77 N9 C81 111.1(17) . . ?
C69 N9 C81 111.2(16) . . ?
C70 C69 N9 115.2(6) . . ?
C71 C70 C69 113.0(6) . . ?
C72 C71 C70 113.8(7) . . ?
N9 C73 C74 108.9(6) . . ?
N9 C73 C74' 128.8(9) . . ?
C73 C74 C75 108.6(8) . . ?
C76 C75 C74 111.5(12) . . ?
C75' C74' C73 115.7(12) . . ?
C76' C75' C74' 104.9(9) . . ?
N9 C77 C78 117.3(6) . . ?
C77 C78 C79' 109.8(14) . . ?
C77 C78 C79 111.3(10) . . ?
C80 C79 C78 112(5) . . ?
C82 C81 N9 108.6(13) . . ?
C83 C82 C81 108.3(11) . . ?
C82 C83 C84 112.8(15) . . ?
C80' C79' C78 103(9) . . ?
N9 C81' C82' 122(2) . . ?
C83' C82' C81' 112.7(17) . . ?
C82' C83' C84' 113(2) . . ?
C89 N10 C93 110.5(5) . . ?
C89 N10 C97 107.9(4) . . ?
C93 N10 C97 109.2(5) . . ?
C89 N10 C85 111.0(5) . . ?
C93 N10 C85 107.0(4) . . ?
C97 N10 C85 111.3(5) . . ?
N10 C85 C86 114.4(7) . . ?
N10 C85 C86' 110.7(10) . . ?
C87 C86 C85 110.3(14) . . ?
C86 C87 C88 111.6(12) . . ?
C87' C86' C85 114(2) . . ?
C86' C87' C88' 106(2) . . ?
N10 C89 C90 115.3(5) . . ?
C89 C90 C91 110.7(6) . . ?
C92 C91 C90 113.6(8) . . ?
N10 C93 C94 115.8(5) . . ?
C95 C94 C93 109.7(5) . . ?
C96 C95 C94 112.2(6) . . ?
N10 C97 C98 116.4(5) . . ?
C99 C98 C97 111.0(5) . . ?
C98 C99 C100 112.9(6) . . ?
C2S O1S C3S 109.3(8) . . ?
O1S C2S C1S 107.4(9) . . ?
O1S C3S C4S 102.0(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N2 1.707(14) . ?
Mo1 N2' 1.74(2) . ?
Mo1 O6 1.947(4) . ?
Mo1 O8 1.996(4) . ?
Mo1 N1 1.999(5) . ?
Mo1 O7 2.020(4) . ?
Mo1 O1 2.202(3) . ?
Mo2 N3 1.718(5) . ?
Mo2 O16 1.911(3) . ?
Mo2 O9 1.949(3) . ?
Mo2 O13 2.018(4) . ?
Mo2 N1 2.044(4) . ?
Mo2 O1 2.220(3) . ?
Mo3 O2 1.699(4) . ?
Mo3 O12 1.874(3) . ?
Mo3 O11 1.904(3) . ?
Mo3 O9 1.912(3) . ?
Mo3 O10 1.937(3) . ?
Mo3 O1 2.423(3) . ?
Mo4 O3 1.687(4) . ?
Mo4 O13 1.843(4) . ?
Mo4 O6 1.906(4) . ?
Mo4 O10 1.914(4) . ?
Mo4 O14 2.009(4) . ?
Mo4 O1 2.332(3) . ?
Mo5 O4 1.697(4) . ?
Mo5 O7 1.859(4) . ?
Mo5 O14 1.862(4) . ?
Mo5 O11 1.954(4) . ?
Mo5 O15 1.970(4) . ?
Mo5 O1 2.433(3) . ?
Mo6 O5 1.694(4) . ?
Mo6 O8 1.861(4) . ?
Mo6 O15 1.892(4) . ?
Mo6 O16 1.961(3) . ?
Mo6 O12 1.973(3) . ?
Mo6 O1 2.329(3) . ?
Cl1 C2 1.743(8) . ?
Cl2 C6 1.714(8) . ?
N1 C1 1.417(7) . ?
N2 C7 1.428(16) . ?
N2' C7' 1.450(10) . ?
N3 C13' 1.454(10) . ?
N3 C13 1.474(14) . ?
C1 C2 1.383(10) . ?
C1 C6 1.391(10) . ?
C2 C3 1.401(10) . ?
C3 C4 1.381(14) . ?
C4 C5 1.376(14) . ?
C5 C6 1.381(10) . ?
C7 C8 1.506(9) . ?
C7 C12 1.520(9) . ?
C8 C9 1.528(10) . ?
C9 C10 1.555(10) . ?
C10 C11 1.535(10) . ?
C11 C12 1.533(9) . ?
C13 C18 1.46(3) . ?
C13 C14 1.492(19) . ?
C14 C15 1.55(2) . ?
C15 C16 1.530(10) . ?
C16 C17 1.520(10) . ?
C17 C18 1.529(9) . ?
C7' C8' 1.514(10) . ?
C7' C12' 1.529(10) . ?
C8' C9' 1.534(10) . ?
C9' C10' 1.538(10) . ?
C10' C11' 1.530(10) . ?
C11' C12' 1.522(10) . ?
C13' C14' 1.531(10) . ?
C13' C18' 1.68(5) . ?
C14' C15' 1.534(10) . ?
C15' C16' 1.532(10) . ?
C16' C17' 1.520(10) . ?
C17' C18' 1.531(10) . ?
Mo7 N5' 1.629(19) . ?
Mo7 N5 1.780(11) . ?
Mo7 O22 1.929(4) . ?
Mo7 N4 1.966(5) . ?
Mo7 O24 1.993(4) . ?
Mo7 O23 2.051(4) . ?
Mo7 O17 2.208(3) . ?
Mo8 N6 1.713(5) . ?
Mo8 O32 1.922(4) . ?
Mo8 O25 1.926(4) . ?
Mo8 O29 1.995(4) . ?
Mo8 N4 2.073(5) . ?
Mo8 O17 2.220(3) . ?
Mo9 O18 1.690(4) . ?
Mo9 O28 1.874(4) . ?
Mo9 O27 1.885(4) . ?
Mo9 O25 1.930(4) . ?
Mo9 O26 1.953(3) . ?
Mo9 O17 2.428(3) . ?
Mo10 O19 1.694(4) . ?
Mo10 O29 1.864(4) . ?
Mo10 O26 1.904(3) . ?
Mo10 O22 1.915(3) . ?
Mo10 O30 1.979(3) . ?
Mo10 O17 2.321(3) . ?
Mo11 O20 1.695(4) . ?
Mo11 O23 1.842(5) . ?
Mo11 O30 1.870(4) . ?
Mo11 O31 1.957(4) . ?
Mo11 O27 1.964(4) . ?
Mo11 O17 2.429(3) . ?
Mo12 O21 1.684(4) . ?
Mo12 O24 1.852(5) . ?
Mo12 O31 1.909(4) . ?
Mo12 O32 1.951(4) . ?
Mo12 O28 1.976(4) . ?
Mo12 O17 2.325(3) . ?
Cl3 C20 1.723(8) . ?
Cl4 C24 1.740(7) . ?
N4 C19 1.411(7) . ?
N5 C25 1.442(8) . ?
N5' C25' 1.448(10) . ?
N6 C31 1.444(8) . ?
C19 C24 1.390(10) . ?
C19 C20 1.390(9) . ?
C20 C21 1.396(10) . ?
C21 C22 1.376(13) . ?
C22 C23 1.371(12) . ?
C23 C24 1.390(10) . ?
C25 C30 1.482(18) . ?
C25 C26 1.529(17) . ?
C26 C27 1.536(19) . ?
C27 C28 1.44(3) . ?
C28 C29 1.55(2) . ?
C29 C30 1.550(17) . ?
C25' C30' 1.45(3) . ?
C25' C26' 1.533(10) . ?
C26' C27' 1.51(3) . ?
C27' C28' 1.37(4) . ?
C28' C29' 1.65(4) . ?
C29' C30' 1.57(3) . ?
C31 C32 1.506(10) . ?
C31 C36 1.540(10) . ?
C32 C33 1.556(11) . ?
C33 C34 1.516(15) . ?
C34 C35 1.498(14) . ?
C35 C36 1.533(10) . ?
N7 C49 1.510(7) . ?
N7 C37 1.521(7) . ?
N7 C41 1.526(7) . ?
N7 C45 1.528(6) . ?
C37 C38 1.516(7) . ?
C38 C39 1.510(10) . ?
C39 C40 1.523(9) . ?
C41 C42 1.515(8) . ?
C42 C43 1.530(9) . ?
C43 C44 1.509(10) . ?
C45 C46 1.517(8) . ?
C46 C47 1.526(7) . ?
C47 C48 1.507(8) . ?
C49 C50 1.519(8) . ?
C50 C51 1.529(11) . ?
C51 C52 1.514(12) . ?
N8 C61' 1.506(10) . ?
N8 C57' 1.507(10) . ?
N8 C61 1.509(9) . ?
N8 C53 1.515(9) . ?
N8 C57 1.518(9) . ?
N8 C65 1.520(9) . ?
C53 C54 1.525(7) . ?
C54 C55 1.465(8) . ?
C55 C56 1.460(11) . ?
C57 C58 1.532(9) . ?
C58 C59 1.543(10) . ?
C59 C60 1.524(10) . ?
C57' C58' 1.529(10) . ?
C58' C59' 1.538(10) . ?
C59' C60' 1.524(10) . ?
C61 C62 1.532(10) . ?
C62 C63 1.526(10) . ?
C63 C64 1.540(10) . ?
C61' C62' 1.532(10) . ?
C62' C63' 1.527(10) . ?
C63' C64' 1.547(10) . ?
C65 C66 1.511(9) . ?
C65 C66' 1.532(10) . ?
C66 C67 1.515(9) . ?
C67 C68 1.523(9) . ?
C66' C67' 1.528(10) . ?
C67' C68' 1.532(10) . ?
N9 C73 1.499(9) . ?
N9 C81' 1.501(10) . ?
N9 C77 1.513(9) . ?
N9 C69 1.526(9) . ?
N9 C81 1.555(15) . ?
C69 C70 1.520(10) . ?
C70 C71 1.503(11) . ?
C71 C72 1.486(12) . ?
C73 C74 1.530(8) . ?
C73 C74' 1.548(9) . ?
C74 C75 1.533(9) . ?
C75 C76 1.522(9) . ?
C74' C75' 1.532(10) . ?
C75' C76' 1.519(10) . ?
C77 C78 1.516(12) . ?
C78 C79' 1.541(10) . ?
C78 C79 1.544(9) . ?
C79 C80 1.528(10) . ?
C81 C82 1.528(10) . ?
C82 C83 1.512(9) . ?
C83 C84 1.522(9) . ?
C79' C80' 1.529(10) . ?
C81' C82' 1.529(10) . ?
C82' C83' 1.521(10) . ?
C83' C84' 1.525(10) . ?
N10 C89 1.506(8) . ?
N10 C93 1.524(7) . ?
N10 C97 1.524(8) . ?
N10 C85 1.531(7) . ?
C85 C86 1.534(8) . ?
C85 C86' 1.548(10) . ?
C86 C87 1.524(9) . ?
C87 C88 1.526(9) . ?
C86' C87' 1.530(10) . ?
C87' C88' 1.533(10) . ?
C89 C90 1.510(10) . ?
C90 C91 1.519(12) . ?
C91 C92 1.518(12) . ?
C93 C94 1.531(8) . ?
C94 C95 1.515(8) . ?
C95 C96 1.507(9) . ?
C97 C98 1.529(9) . ?
C98 C99 1.500(10) . ?
C99 C100 1.515(10) . ?
O1S C2S 1.417(9) . ?
O1S C3S 1.430(9) . ?
C1S C2S 1.500(9) . ?
C3S C4S 1.548(10) . ?
