# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_2_pl_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2bpdwb
_database_code_depnum_ccdc_archive 'CCDC 2165532'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2022-04-09 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H108 Cl2 Cu2 N18, 3(Mo8 O26)'
_chemical_formula_sum            'C144 H108 Cl2 Cu2 Mo24 N18 O78'
_chemical_formula_weight         5839.02
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.309(4)
_cell_length_b                   17.275(4)
_cell_length_c                   19.424(5)
_cell_angle_alpha                67.691(5)
_cell_angle_beta                 85.532(6)
_cell_angle_gamma                67.302(5)
_cell_volume                     4656(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1807
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  0.6079
_exptl_absorpt_correction_T_min  0.5568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0782 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.7173.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2822
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_unetI/netI     0.2649
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27093
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.214
_diffrn_reflns_theta_min         1.358
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6975
_reflns_number_total             16598
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.269
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         16598
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.2069
_refine_ls_R_factor_gt           0.0884
_refine_ls_restrained_S_all      0.945
_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)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 N3, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C70, C69
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C22, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C49) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C1)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C17) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.00001 and sigma for
terminal atoms of 0.00002
Uanis(C2) \\sim Ueq: with sigma of 0.000001 and sigma for terminal atoms of
0.000002
Uanis(C7) \\sim Ueq: with sigma of 0.000001 and sigma for terminal atoms of
0.000002
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C59(H59a,H59b), C35(H35a,H35b), C11(H11a,H11b)
4.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C1(H1), C56(H56), C31(H31), C38(H38), C5(H5), C37(H37), C9(H9),
 C58(H58), C40(H40), C10(H10), C4(H4), C57(H57), C15(H15), C7(H7), C49(H49),
 C50(H50), C48(H48), C64(H64), C25(H25), C19(H19), C29(H29), C55(H55), C28(H28),
  C61(H61), C62(H62), C8(H8), C16(H16), C47(H47), C52(H52), C51(H51), C26(H26),
 C33(H33), C63(H63), C34(H34), C45(H45), C46(H46), C41(H41), C13(H13), C14(H14),
  C70(H70), C22(H22), C72(H72), C69(H69), C20(H20), C21(H21), C71(H71), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.47697(13) 0.61818(14) 0.46524(12) 0.0304(5) Uani 1 1 d . . . . .
Cl1 Cl 0.4049(3) 0.5337(3) 0.5452(2) 0.0313(10) Uani 1 1 d . . . . .
N4 N 0.5310(8) 0.7005(9) 0.3918(7) 0.024(3) Uani 1 1 d . . . . .
N7 N 0.5398(8) 0.6120(8) 0.5546(8) 0.029(3) Uani 1 1 d . . . . .
N5 N 0.7292(9) 0.9919(9) 0.1504(8) 0.034(4) Uani 1 1 d . . . . .
N1 N 0.3944(8) 0.6456(8) 0.3774(8) 0.029(3) Uani 1 1 d . . . . .
N2 N 0.1310(9) 0.6629(10) 0.0981(8) 0.036(4) Uani 1 1 d . . . . .
N8 N 0.7318(10) 0.6804(9) 0.8273(8) 0.035(4) Uani 1 1 d . . . . .
N9 N 1.0975(11) 0.8355(13) 0.9030(12) 0.069(6) Uani 1 1 d . . . . .
N6 N 1.0081(13) 1.1313(13) -0.1723(11) 0.079(6) Uani 1 1 d . . . . .
N3 N -0.3413(15) 0.9442(15) -0.1126(14) 0.100(8) Uani 1 1 d . U . . .
C30 C 0.6479(12) 0.8790(12) 0.2406(10) 0.036(5) Uani 1 1 d . . . . .
C32 C 0.7706(11) 0.9015(12) 0.1688(10) 0.035(4) Uani 1 1 d . . . . .
H32 H 0.826577 0.877602 0.152740 0.042 Uiso 1 1 calc R U . . .
C1 C 0.4284(11) 0.6296(11) 0.3184(10) 0.034(4) Uani 1 1 d . U . . .
H1 H 0.489670 0.612037 0.315366 0.041 Uiso 1 1 calc R U . . .
C53 C 0.6147(10) 0.6292(10) 0.6698(9) 0.025(4) Uani 1 1 d . . . . .
C54 C 0.6561(10) 0.6426(10) 0.7280(9) 0.026(4) Uani 1 1 d . U . . .
C56 C 0.7473(11) 0.6117(12) 0.7418(11) 0.049(6) Uani 1 1 d . . . . .
H56 H 0.785317 0.578216 0.716023 0.059 Uiso 1 1 calc R U . . .
C31 C 0.7294(11) 0.8444(12) 0.2118(10) 0.036(5) Uani 1 1 d . . . . .
H31 H 0.756054 0.782619 0.221522 0.043 Uiso 1 1 calc R U . . .
C38 C 0.8870(11) 1.0213(11) -0.0651(11) 0.038(5) Uani 1 1 d . . . . .
H38 H 0.943928 0.993938 -0.078158 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2896(10) 0.6591(11) 0.2656(10) 0.030(4) Uani 1 1 d . . . . .
C60 C 0.8428(13) 0.7364(13) 0.8464(10) 0.037(5) Uani 1 1 d . . . . .
C39 C 0.8141(10) 1.0721(11) -0.1198(11) 0.035(5) Uani 1 1 d . . . . .
C42 C 0.8290(13) 1.0814(11) -0.1995(10) 0.040(5) Uani 1 1 d . . . . .
C5 C 0.3063(11) 0.6677(11) 0.3832(10) 0.034(5) Uani 1 1 d . . . . .
H5 H 0.281545 0.678200 0.425191 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6068(12) 0.8155(12) 0.2932(10) 0.039(5) Uani 1 1 d . . . . .
C37 C 0.8727(11) 1.0127(12) 0.0085(10) 0.040(5) Uani 1 1 d . . . . .
H37 H 0.920043 0.977003 0.044950 0.048 Uiso 1 1 calc R U . . .
C36 C 0.7891(13) 1.0562(12) 0.0286(11) 0.042(5) Uani 1 1 d . . . . .
C9 C 0.2056(11) 0.6808(11) 0.0793(10) 0.035(4) Uani 1 1 d . U . . .
H9 H 0.221903 0.693065 0.030510 0.042 Uiso 1 1 calc R U . . .
C58 C 0.6435(11) 0.7113(11) 0.8168(10) 0.033(4) Uani 1 1 d . . . . .
H58 H 0.607664 0.743205 0.844624 0.040 Uiso 1 1 calc R U . . .
C59 C 0.7743(13) 0.7012(14) 0.8826(11) 0.055(6) Uani 1 1 d . . . . .
H59A H 0.728734 0.745924 0.898292 0.066 Uiso 1 1 calc R U . . .
H59B H 0.801383 0.646489 0.926514 0.066 Uiso 1 1 calc R U . . .
C40 C 0.7320(11) 1.1121(13) -0.0988(12) 0.049(5) Uani 1 1 d . . . . .
H40 H 0.683753 1.144667 -0.134548 0.059 Uiso 1 1 calc R U . . .
C10 C 0.1078(11) 0.6441(13) 0.1656(11) 0.053(6) Uani 1 1 d . . . . .
H10 H 0.057555 0.630006 0.177467 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2500(10) 0.6753(11) 0.3262(10) 0.036(5) Uani 1 1 d . . . . .
H4 H 0.188997 0.690517 0.330101 0.043 Uiso 1 1 calc R U . . .
C57 C 0.7819(11) 0.6296(13) 0.7922(10) 0.042(5) Uani 1 1 d . . . . .
H57 H 0.843426 0.604923 0.802438 0.051 Uiso 1 1 calc R U . . .
C15 C -0.0683(13) 0.7752(15) 0.0236(11) 0.053(6) Uani 1 1 d . . . . .
H15 H -0.042455 0.817798 0.004286 0.064 Uiso 1 1 calc R U . . .
C7 C 0.1571(11) 0.6447(10) 0.2217(11) 0.036(2) Uani 1 1 d . U . . .
H7 H 0.138643 0.633105 0.269821 0.043 Uiso 1 1 calc R U . . .
C49 C 0.6272(12) 0.5810(11) 0.5675(11) 0.043(5) Uani 1 1 d . U . . .
H49 H 0.663655 0.552688 0.537686 0.051 Uiso 1 1 calc R U . . .
C43 C 0.8991(15) 1.0980(14) -0.2354(12) 0.055(6) Uani 1 1 d . . . . .
C66 C 1.0360(13) 0.8405(13) 0.7328(11) 0.046(5) Uani 1 1 d . . . . .
C50 C 0.4897(11) 0.6498(11) 0.5999(11) 0.043(5) Uani 1 1 d . . . . .
H50 H 0.428027 0.672158 0.591302 0.051 Uiso 1 1 calc R U . . .
C48 C 0.7682(12) 1.0701(12) -0.2376(12) 0.048(5) Uani 1 1 d . . . . .
H48 H 0.721254 1.055929 -0.213789 0.057 Uiso 1 1 calc R U . . .
C64 C 0.9920(12) 0.7269(14) 0.8334(11) 0.051(6) Uani 1 1 d . . . . .
H64 H 1.051934 0.694787 0.850451 0.061 Uiso 1 1 calc R U . . .
C12 C -0.0143(12) 0.6852(13) 0.0466(10) 0.039(5) Uani 1 1 d . . . . .
C25 C 0.6177(12) 0.6757(11) 0.3807(11) 0.041(5) Uani 1 1 d . . . . .
H25 H 0.653774 0.615383 0.407348 0.049 Uiso 1 1 calc R U . . .
C19 C -0.3239(15) 0.7211(16) 0.1383(14) 0.064(7) Uani 1 1 d . . . . .
H19 H -0.280956 0.668238 0.171059 0.077 Uiso 1 1 calc R U . . .
C29 C 0.4822(13) 0.7879(13) 0.3491(12) 0.058(6) Uani 1 1 d . . . . .
H29 H 0.420943 0.810404 0.352901 0.070 Uiso 1 1 calc R U . . .
C55 C 0.6038(12) 0.6959(12) 0.7641(11) 0.046(5) Uani 1 1 d . . . . .
H55 H 0.542179 0.721903 0.754022 0.055 Uiso 1 1 calc R U . . .
C28 C 0.5190(12) 0.8452(11) 0.3001(11) 0.047(6) Uani 1 1 d . . . . .
H28 H 0.482509 0.904821 0.271661 0.057 Uiso 1 1 calc R U . . .
C61 C 0.9310(12) 0.6905(12) 0.8710(10) 0.044(5) Uani 1 1 d . . . . .
H61 H 0.950031 0.635867 0.912058 0.053 Uiso 1 1 calc R U . . .
C17 C -0.2023(11) 0.7432(12) 0.0565(10) 0.037(2) Uani 1 1 d . U . . .
C62 C 0.8179(12) 0.8194(14) 0.7872(12) 0.053(6) Uani 1 1 d . . . . .
H62 H 0.757547 0.853110 0.772325 0.064 Uiso 1 1 calc R U . . .
C8 C 0.2580(12) 0.6809(12) 0.1330(12) 0.047(5) Uani 1 1 d . . . . .
H8 H 0.309035 0.693237 0.120086 0.057 Uiso 1 1 calc R U . . .
C16 C -0.1590(12) 0.8054(12) 0.0276(10) 0.043(5) Uani 1 1 d . . . . .
H16 H -0.192740 0.867366 0.011292 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2338(10) 0.6628(12) 0.2040(11) 0.037(5) Uani 1 1 d . . . . .
C47 C 0.7788(15) 1.0801(15) -0.3103(13) 0.071(7) Uani 1 1 d . . . . .
H47 H 0.737702 1.072038 -0.334773 0.085 Uiso 1 1 calc R U . . .
C35 C 0.7760(12) 1.0527(13) 0.1067(11) 0.049(5) Uani 1 1 d . U . . .
H35A H 0.741595 1.113564 0.104863 0.059 Uiso 1 1 calc R U . . .
H35B H 0.833723 1.031709 0.132457 0.059 Uiso 1 1 calc R U . . .
C52 C 0.6675(11) 0.5892(13) 0.6252(11) 0.051(6) Uani 1 1 d . . . . .
H52 H 0.729201 0.567488 0.632361 0.061 Uiso 1 1 calc R U . . .
C51 C 0.5239(12) 0.6581(12) 0.6596(11) 0.045(5) Uani 1 1 d . . . . .
H51 H 0.486393 0.682298 0.691153 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6599(12) 0.7289(13) 0.3347(12) 0.052(6) Uani 1 1 d . . . . .
H26 H 0.721368 0.706637 0.332141 0.063 Uiso 1 1 calc R U . . .
C33 C 0.6499(11) 1.0271(12) 0.1746(10) 0.038(5) Uani 1 1 d . . . . .
H33 H 0.622334 1.089606 0.161213 0.046 Uiso 1 1 calc R U . . .
C63 C 0.8790(12) 0.8543(13) 0.7493(12) 0.058(6) Uani 1 1 d . . . . .
H63 H 0.860344 0.908991 0.708174 0.070 Uiso 1 1 calc R U . . .
C34 C 0.6094(12) 0.9729(12) 0.2183(11) 0.046(5) Uani 1 1 d . . . . .
H34 H 0.553888 0.999184 0.234141 0.056 Uiso 1 1 calc R U . . .
C67 C 1.1010(13) 0.8493(14) 0.7661(13) 0.057(6) Uani 1 1 d . . . . .
C11 C 0.0817(11) 0.6551(12) 0.0384(11) 0.049(5) Uani 1 1 d . U . . .
H11A H 0.092183 0.691738 -0.010763 0.059 Uiso 1 1 calc R U . . .
H11B H 0.105017 0.592526 0.042543 0.059 Uiso 1 1 calc R U . . .
C45 C 0.9073(14) 1.1078(13) -0.3097(12) 0.059(6) Uani 1 1 d . . . . .
H45 H 0.956001 1.119049 -0.332655 0.071 Uiso 1 1 calc R U . . .
C46 C 0.8473(15) 1.1016(14) -0.3508(13) 0.063(6) Uani 1 1 d . . . . .
H46 H 0.851572 1.110861 -0.401138 0.076 Uiso 1 1 calc R U . . .
C41 C 0.7178(12) 1.1058(13) -0.0250(13) 0.058(6) Uani 1 1 d . . . . .
H41 H 0.661161 1.134711 -0.012351 0.069 Uiso 1 1 calc R U . . .
C23 C -0.3667(13) 0.8473(15) 0.0173(14) 0.053(6) Uani 1 1 d . . . . .
C13 C -0.0551(11) 0.6226(12) 0.0737(10) 0.040(2) Uani 1 1 d . U . . .
H13 H -0.021144 0.560837 0.088216 0.048 Uiso 1 1 calc R U . . .
C14 C -0.1478(11) 0.6540(12) 0.0789(11) 0.045(5) Uani 1 1 d . . . . .
H14 H -0.173409 0.611244 0.098747 0.054 Uiso 1 1 calc R U . . .
C65 C 0.9692(14) 0.8062(13) 0.7737(11) 0.052(6) Uani 1 1 d . . . . .
C44 C 0.9590(16) 1.1150(16) -0.2028(13) 0.069(7) Uani 1 1 d . . . . .
C68 C 1.0974(12) 0.8415(14) 0.8416(14) 0.054(6) Uani 1 1 d . . . . .
C24 C -0.3506(16) 0.8989(17) -0.0543(17) 0.069(8) Uani 1 1 d . U . . .
C70 C 1.1649(16) 0.8941(16) 0.6504(14) 0.080(7) Uani 1 1 d . U . . .
H70 H 1.208898 0.911498 0.623762 0.095 Uiso 1 1 calc R U . . .
C22 C -0.4538(14) 0.8753(16) 0.0339(16) 0.074(8) Uani 1 1 d . U . . .
H22 H -0.496916 0.926635 -0.000150 0.088 Uiso 1 1 calc R U . . .
C72 C 1.0352(15) 0.8654(17) 0.6563(14) 0.080(8) Uani 1 1 d . . . . .
H72 H 0.988517 0.864713 0.632174 0.096 Uiso 1 1 calc R U . . .
C18 C -0.2988(13) 0.7724(15) 0.0692(15) 0.059(7) Uani 1 1 d . . . . .
C69 C 1.1666(14) 0.8731(16) 0.7222(14) 0.069(7) Uani 1 1 d . U . . .
H69 H 1.213672 0.873921 0.745646 0.083 Uiso 1 1 calc R U . . .
C20 C -0.4116(15) 0.7492(16) 0.1570(13) 0.064(7) Uani 1 1 d . . . . .
H20 H -0.427579 0.719404 0.203555 0.077 Uiso 1 1 calc R U . . .
C21 C -0.4768(15) 0.8271(17) 0.1008(16) 0.075(7) Uani 1 1 d . U . . .
H21 H -0.536585 0.845010 0.110571 0.090 Uiso 1 1 calc R U . . .
C71 C 1.0977(16) 0.8907(17) 0.6134(14) 0.084(8) Uani 1 1 d . . . . .
H71 H 1.095389 0.905005 0.562197 0.100 Uiso 1 1 calc R U . . .
Mo8 Mo 0.43788(9) 1.11110(10) 0.49966(9) 0.0288(4) Uani 1 1 d . . . . .
Mo7 Mo 0.39595(10) 1.06557(10) 0.36306(9) 0.0345(4) Uani 1 1 d . . . . .
Mo5 Mo 0.39553(10) 0.94360(10) 0.62014(9) 0.0344(4) Uani 1 1 d . . . . .
Mo6 Mo 0.34756(10) 0.89843(11) 0.48296(10) 0.0404(5) Uani 1 1 d . . . . .
O21 O 0.4178(6) 0.9978(7) 0.4927(6) 0.031(3) Uani 1 1 d . . . . .
O23 O 0.4568(6) 1.0295(7) 0.6037(6) 0.029(3) Uani 1 1 d . . . . .
O19 O 0.3776(7) 0.8604(7) 0.5867(6) 0.034(3) Uani 1 1 d . . . . .
O25 O 0.4575(6) 1.1280(7) 0.3949(6) 0.029(3) Uani 1 1 d . . . . .
O24 O 0.4978(7) 1.1714(7) 0.5074(6) 0.034(3) Uani 1 1 d . . . . .
O26 O 0.4174(7) 1.0894(8) 0.2719(7) 0.047(3) Uani 1 1 d . . . . .
O22 O 0.3774(7) 0.9557(8) 0.3860(7) 0.044(3) Uani 1 1 d . . . . .
O20 O 0.4172(8) 0.8812(8) 0.7140(7) 0.050(3) Uani 1 1 d . . . . .
O15 O 0.2901(8) 1.0227(9) 0.6086(8) 0.058(4) Uani 1 1 d . . . . .
O18 O 0.3405(7) 0.8048(8) 0.4783(7) 0.047(3) Uani 1 1 d . . . . .
O16 O 0.2905(7) 1.1415(8) 0.3606(8) 0.056(4) Uani 1 1 d . . . . .
O17 O 0.3302(7) 1.1812(7) 0.4932(7) 0.043(3) Uani 1 1 d . . . . .
O14 O 0.2407(8) 0.9720(9) 0.4773(8) 0.065(4) Uani 1 1 d . . . . .
Mo11 Mo 0.43154(10) 1.50075(10) 0.07616(9) 0.0294(4) Uani 1 1 d . . . . .
Mo12 Mo 0.50489(10) 1.66101(10) 0.00718(9) 0.0330(4) Uani 1 1 d . . . . .
Mo10 Mo 0.63116(10) 1.34833(10) 0.11292(9) 0.0360(4) Uani 1 1 d . . . . .
Mo9 Mo 0.70867(10) 1.50861(11) 0.04260(10) 0.0382(4) Uani 1 1 d . . . . .
O36 O 0.3994(6) 1.6275(7) 0.0122(6) 0.033(3) Uani 1 1 d . . . . .
O38 O 0.5023(6) 1.3736(7) 0.0970(6) 0.029(3) Uani 1 1 d . . . . .
O37 O 0.3267(6) 1.4966(7) 0.0653(6) 0.029(3) Uani 1 1 d . . . . .
O32 O 0.7273(7) 1.3842(7) 0.0728(7) 0.039(3) Uani 1 1 d . . . . .
O39 O 0.5595(6) 1.5053(7) 0.0432(6) 0.030(3) Uani 1 1 d . . . . .
O34 O 0.6285(7) 1.6297(7) -0.0078(7) 0.043(3) Uani 1 1 d . . . . .
O29 O 0.5041(8) 1.6570(8) 0.0959(6) 0.045(3) Uani 1 1 d . . . . .
O30 O 0.4357(7) 1.5033(7) 0.1619(6) 0.036(3) Uani 1 1 d . . . . .
O31 O 0.6773(7) 1.2350(7) 0.1317(7) 0.044(3) Uani 1 1 d . . . . .
O27 O 0.6269(8) 1.3577(8) 0.1982(7) 0.050(4) Uani 1 1 d . . . . .
O33 O 0.8098(7) 1.5094(8) 0.0116(8) 0.053(4) Uani 1 1 d . . . . .
O28 O 0.7073(8) 1.5143(8) 0.1283(7) 0.052(4) Uani 1 1 d . . . . .
O35 O 0.4607(7) 1.7730(7) -0.0463(7) 0.047(3) Uani 1 1 d . . . . .
Mo1 Mo 0.89883(9) 0.56423(10) 0.52794(9) 0.0329(4) Uani 1 1 d . . . . .
Mo4 Mo 0.96655(10) 0.66474(11) 0.37290(10) 0.0406(4) Uani 1 1 d . . . . .
Mo2 Mo 0.89449(10) 0.41232(11) 0.47250(10) 0.0404(4) Uani 1 1 d . . . . .
Mo3 Mo 0.96276(11) 0.51248(12) 0.31248(10) 0.0487(5) Uani 1 1 d . . . . .
O11 O 0.9490(6) 0.5312(7) 0.4327(6) 0.027(3) Uani 1 1 d . . . . .
O6 O 0.8985(6) 0.4433(7) 0.5607(6) 0.032(3) Uani 1 1 d . . . . .
O8 O 0.9569(6) 0.6504(7) 0.4796(6) 0.035(3) Uani 1 1 d . . . . .
O7 O 0.9008(7) 0.5659(8) 0.6183(6) 0.043(3) Uani 1 1 d . . . . .
O9 O 0.9989(7) 0.6108(8) 0.3005(7) 0.049(3) Uani 1 1 d . . . . .
O1 O 0.7923(7) 0.6317(7) 0.4912(6) 0.039(3) Uani 1 1 d . . . . .
O10 O 0.9466(7) 0.4079(7) 0.3828(7) 0.044(3) Uani 1 1 d . . . . .
O3 O 0.8583(8) 0.7317(8) 0.3463(7) 0.059(4) Uani 1 1 d . . . . .
O13 O 1.0184(8) 0.7381(7) 0.3437(8) 0.062(4) Uani 1 1 d . . . . .
O5 O 0.8899(8) 0.3081(8) 0.5113(8) 0.060(4) Uani 1 1 d . . . . .
O2 O 0.7888(7) 0.4847(8) 0.4360(7) 0.053(4) Uani 1 1 d . . . . .
O12 O 1.0140(9) 0.4797(9) 0.2436(8) 0.077(5) Uani 1 1 d . . . . .
O4 O 0.8556(8) 0.5750(9) 0.2812(8) 0.066(4) Uani 1 1 d . . . . .
C2 C 0.3769(11) 0.6375(11) 0.2593(10) 0.039(2) Uani 1 1 d . U . . .
H2 H 0.402858 0.627939 0.217347 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cu1 Cl1 2.290(5) . ?
Cu1 Cl1 2.660(4) 2_666 ?
Cu1 N4 2.016(13) . ?
Cu1 N7 2.031(13) . ?
Cu1 N1 2.049(13) . ?
N4 C25 1.337(19) . ?
N4 C29 1.35(2) . ?
N7 C49 1.321(19) . ?
N7 C50 1.34(2) . ?
N5 C32 1.350(19) . ?
N5 C35 1.499(19) . ?
N5 C33 1.334(19) . ?
N1 C1 1.31(2) . ?
N1 C5 1.345(18) . ?
N2 C9 1.358(19) . ?
N2 C10 1.29(2) . ?
N2 C11 1.53(2) . ?
N8 C58 1.332(18) . ?
N8 C59 1.538(19) . ?
N8 C57 1.310(19) . ?
N9 C68 1.16(2) . ?
N6 C44 1.20(2) . ?
N3 C24 1.14(3) . ?
C30 C31 1.40(2) . ?
C30 C27 1.52(2) . ?
C30 C34 1.39(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.39(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.41(2) . ?
C53 C54 1.49(2) . ?
C53 C52 1.36(2) . ?
C53 C51 1.37(2) . ?
C54 C56 1.38(2) . ?
C54 C55 1.36(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.35(2) . ?
C31 H31 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.41(2) . ?
C38 C37 1.39(2) . ?
C3 C4 1.37(2) . ?
C3 C6 1.53(2) . ?
C3 C2 1.33(2) . ?
C60 C59 1.48(2) . ?
C60 C61 1.37(2) . ?
C60 C62 1.38(2) . ?
C39 C42 1.50(2) . ?
C39 C40 1.36(2) . ?
C42 C43 1.36(3) . ?
C42 C48 1.39(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.43(2) . ?
C27 C28 1.34(2) . ?
C27 C26 1.35(2) . ?
C37 H37 0.9300 . ?
C37 C36 1.39(2) . ?
C36 C35 1.50(2) . ?
C36 C41 1.38(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.40(2) . ?
C58 H58 0.9300 . ?
C58 C55 1.41(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C40 H40 0.9300 . ?
C40 C41 1.40(3) . ?
C10 H10 0.9300 . ?
C10 C7 1.41(2) . ?
C4 H4 0.9300 . ?
C57 H57 0.9300 . ?
C15 H15 0.9300 . ?
C15 C12 1.37(2) . ?
C15 C16 1.37(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.39(2) . ?
C49 H49 0.9300 . ?
C49 C52 1.42(2) . ?
C43 C45 1.39(3) . ?
C43 C44 1.38(3) . ?
C66 C67 1.37(2) . ?
C66 C65 1.48(2) . ?
C66 C72 1.38(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.40(2) . ?
C48 H48 0.9300 . ?
C48 C47 1.36(3) . ?
C64 H64 0.9300 . ?
C64 C61 1.39(2) . ?
C64 C65 1.35(2) . ?
C12 C11 1.46(2) . ?
C12 C13 1.40(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.37(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.43(3) . ?
C19 C20 1.39(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.38(2) . ?
C55 H55 0.9300 . ?
C28 H28 0.9300 . ?
C61 H61 0.9300 . ?
C17 C16 1.43(2) . ?
C17 C14 1.36(2) . ?
C17 C18 1.49(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.38(2) . ?
C8 H8 0.9300 . ?
C8 C6 1.36(2) . ?
C16 H16 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.40(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C52 H52 0.9300 . ?
C51 H51 0.9300 . ?
C26 H26 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.35(2) . ?
C63 H63 0.9300 . ?
C63 C65 1.39(2) . ?
C34 H34 0.9300 . ?
C67 C68 1.42(3) . ?
C67 C69 1.40(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C45 H45 0.9300 . ?
C45 C46 1.37(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C23 C24 1.41(3) . ?
C23 C22 1.37(2) . ?
C23 C18 1.41(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.41(2) . ?
C14 H14 0.9300 . ?
C70 H70 0.9300 . ?
C70 C69 1.30(3) . ?
C70 C71 1.39(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.37(3) . ?
C72 H72 0.9300 . ?
C72 C71 1.36(3) . ?
C69 H69 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.45(3) . ?
C21 H21 0.9300 . ?
C71 H71 0.9300 . ?
Mo8 O21 2.351(10) 2_676 ?
Mo8 O21 2.159(9) . ?
Mo8 O23 1.941(11) . ?
Mo8 O25 1.962(11) . ?
Mo8 O24 1.729(10) . ?
Mo8 O17 1.687(10) . ?
Mo7 O21 2.329(11) . ?
Mo7 O23 2.296(10) 2_676 ?
Mo7 O25 1.998(9) . ?
Mo7 O26 1.699(12) . ?
Mo7 O22 1.916(11) . ?
Mo7 O16 1.704(11) . ?
Mo5 O21 2.344(11) . ?
Mo5 O23 2.009(10) . ?
Mo5 O19 1.907(10) . ?
Mo5 O25 2.288(10) 2_676 ?
Mo5 O20 1.711(12) . ?
Mo5 O15 1.699(12) . ?
Mo6 O21 2.468(9) . ?
Mo6 O19 1.906(11) . ?
Mo6 O24 2.325(11) 2_676 ?
Mo6 O22 1.891(12) . ?
Mo6 O18 1.701(11) . ?
Mo6 O14 1.696(12) . ?
Mo11 Mo10 3.219(2) . ?
Mo11 O36 1.940(11) . ?
Mo11 O38 1.939(10) . ?
Mo11 O37 1.771(9) . ?
Mo11 O39 2.351(11) 2_685 ?
Mo11 O39 2.156(10) . ?
Mo11 O30 1.690(10) . ?
Mo12 O36 2.001(10) . ?
Mo12 O38 2.341(10) 2_685 ?
Mo12 O39 2.310(10) . ?
Mo12 O34 1.906(11) . ?
Mo12 O29 1.698(11) . ?
Mo12 O35 1.691(11) . ?
Mo10 O36 2.363(11) 2_685 ?
Mo10 O38 1.998(10) . ?
Mo10 O32 1.909(11) . ?
Mo10 O39 2.359(10) . ?
Mo10 O31 1.702(10) . ?
Mo10 O27 1.717(11) . ?
Mo9 O37 2.260(10) 2_685 ?
Mo9 O32 1.902(10) . ?
Mo9 O39 2.455(9) . ?
Mo9 O34 1.892(11) . ?
Mo9 O33 1.715(11) . ?
Mo9 O28 1.702(12) . ?
Mo1 Mo4 3.209(2) . ?
Mo1 Mo2 3.218(2) . ?
Mo1 O11 2.376(9) 2_766 ?
Mo1 O11 2.149(10) . ?
Mo1 O6 1.941(10) . ?
Mo1 O8 1.971(11) . ?
Mo1 O7 1.769(11) . ?
Mo1 O1 1.698(10) . ?
Mo4 O11 2.276(10) . ?
Mo4 O6 2.331(10) 2_766 ?
Mo4 O8 1.993(11) . ?
Mo4 O9 1.904(12) . ?
Mo4 O3 1.683(12) . ?
Mo4 O13 1.689(11) . ?
Mo2 O11 2.388(10) . ?
Mo2 O6 1.992(11) . ?
Mo2 O8 2.339(10) 2_766 ?
Mo2 O10 1.893(12) . ?
Mo2 O5 1.697(12) . ?
Mo2 O2 1.700(11) . ?
Mo3 O11 2.459(10) . ?
Mo3 O7 2.313(11) 2_766 ?
Mo3 O9 1.932(12) . ?
Mo3 O10 1.908(12) . ?
Mo3 O12 1.687(13) . ?
Mo3 O4 1.673(12) . ?
C2 H2 0.9300 . ?

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
Cl1 Cu1 Cl1 88.38(15) . 2_666 ?
N4 Cu1 Cl1 175.5(4) . . ?
N4 Cu1 Cl1 95.3(4) . 2_666 ?
N4 Cu1 N7 92.8(5) . . ?
N4 Cu1 N1 87.2(5) . . ?
N7 Cu1 Cl1 97.3(4) . 2_666 ?
N7 Cu1 Cl1 89.3(4) . . ?
N7 Cu1 N1 169.0(5) . . ?
N1 Cu1 Cl1 93.7(4) . 2_666 ?
N1 Cu1 Cl1 90.0(4) . . ?
Cu1 Cl1 Cu1 91.62(15) . 2_666 ?
C25 N4 Cu1 124.3(11) . . ?
C25 N4 C29 113.0(15) . . ?
C29 N4 Cu1 122.7(11) . . ?
C49 N7 Cu1 124.8(12) . . ?
C49 N7 C50 117.0(14) . . ?
C50 N7 Cu1 117.8(11) . . ?
C32 N5 C35 119.4(14) . . ?
C33 N5 C32 120.9(15) . . ?
C33 N5 C35 119.5(14) . . ?
C1 N1 Cu1 120.0(11) . . ?
C1 N1 C5 118.4(14) . . ?
C5 N1 Cu1 120.9(11) . . ?
C9 N2 C11 117.4(14) . . ?
C10 N2 C9 121.0(15) . . ?
C10 N2 C11 121.2(15) . . ?
C58 N8 C59 120.0(14) . . ?
C57 N8 C58 119.4(14) . . ?
C57 N8 C59 120.5(15) . . ?
C31 C30 C27 120.5(15) . . ?
C34 C30 C31 115.8(17) . . ?
C34 C30 C27 123.7(17) . . ?
N5 C32 H32 120.1 . . ?
N5 C32 C31 119.8(16) . . ?
C31 C32 H32 120.1 . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(16) . . ?
C2 C1 H1 118.3 . . ?
C52 C53 C54 119.6(15) . . ?
C52 C53 C51 119.3(16) . . ?
C51 C53 C54 121.1(14) . . ?
C56 C54 C53 122.9(15) . . ?
C55 C54 C53 119.8(14) . . ?
C55 C54 C56 116.9(15) . . ?
C54 C56 H56 119.6 . . ?
C57 C56 C54 120.9(16) . . ?
C57 C56 H56 119.6 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(16) . . ?
C32 C31 H31 119.7 . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(16) . . ?
C4 C3 C6 119.7(14) . . ?
C2 C3 C4 122.0(16) . . ?
C2 C3 C6 118.3(15) . . ?
C61 C60 C59 122.0(19) . . ?
C61 C60 C62 118.0(16) . . ?
C62 C60 C59 120.0(19) . . ?
C38 C39 C42 119.5(15) . . ?
C40 C39 C38 118.8(18) . . ?
C40 C39 C42 121.7(16) . . ?
C43 C42 C39 123.8(18) . . ?
C43 C42 C48 118.6(19) . . ?
C48 C42 C39 117.6(17) . . ?
N1 C5 H5 119.4 . . ?
N1 C5 C4 121.3(15) . . ?
C4 C5 H5 119.4 . . ?
C28 C27 C30 120.5(17) . . ?
C28 C27 C26 119.8(18) . . ?
C26 C27 C30 119.7(17) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 C38 121.3(17) . . ?
C36 C37 H37 119.3 . . ?
C37 C36 C35 120.9(17) . . ?
C41 C36 C37 119.3(19) . . ?
C41 C36 C35 119.8(18) . . ?
N2 C9 H9 119.8 . . ?
N2 C9 C8 120.3(17) . . ?
C8 C9 H9 119.8 . . ?
N8 C58 H58 119.7 . . ?
N8 C58 C55 120.5(15) . . ?
C55 C58 H58 119.7 . . ?
N8 C59 H59A 109.8 . . ?
N8 C59 H59B 109.8 . . ?
C60 C59 N8 109.5(14) . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
H59A C59 H59B 108.2 . . ?
C39 C40 H40 118.9 . . ?
C39 C40 C41 122.2(17) . . ?
C41 C40 H40 118.9 . . ?
N2 C10 H10 119.4 . . ?
N2 C10 C7 121.2(17) . . ?
C7 C10 H10 119.4 . . ?
C3 C4 C5 117.1(15) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
N8 C57 C56 122.3(16) . . ?
N8 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C12 C15 H15 118.6 . . ?
C12 C15 C16 122.8(18) . . ?
C16 C15 H15 118.6 . . ?
C10 C7 H7 120.5 . . ?
C6 C7 C10 119.0(18) . . ?
C6 C7 H7 120.5 . . ?
N7 C49 H49 118.8 . . ?
N7 C49 C52 122.5(16) . . ?
C52 C49 H49 118.8 . . ?
C42 C43 C45 121(2) . . ?
C42 C43 C44 122(2) . . ?
C44 C43 C45 117(2) . . ?
C67 C66 C65 123.9(19) . . ?
C67 C66 C72 116.4(18) . . ?
C72 C66 C65 119.6(18) . . ?
N7 C50 H50 117.9 . . ?
N7 C50 C51 124.2(16) . . ?
C51 C50 H50 117.9 . . ?
C42 C48 H48 120.5 . . ?
C47 C48 C42 119.0(19) . . ?
C47 C48 H48 120.5 . . ?
C61 C64 H64 118.1 . . ?
C65 C64 H64 118.1 . . ?
C65 C64 C61 123.8(19) . . ?
C15 C12 C11 121.6(18) . . ?
C15 C12 C13 117.4(17) . . ?
C13 C12 C11 120.8(16) . . ?
N4 C25 H25 116.2 . . ?
N4 C25 C26 127.6(17) . . ?
C26 C25 H25 116.2 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C18 121(2) . . ?
N4 C29 H29 118.5 . . ?
N4 C29 C28 123.1(17) . . ?
C28 C29 H29 118.5 . . ?
C54 C55 C58 119.7(16) . . ?
C54 C55 H55 120.2 . . ?
C58 C55 H55 120.2 . . ?
C27 C28 C29 120.3(18) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C60 C61 C64 118.9(18) . . ?
C60 C61 H61 120.5 . . ?
C64 C61 H61 120.5 . . ?
C16 C17 C18 122.7(16) . . ?
C14 C17 C16 115.5(16) . . ?
C14 C17 C18 121.5(17) . . ?
C60 C62 H62 118.6 . . ?
C63 C62 C60 122.7(18) . . ?
C63 C62 H62 118.6 . . ?
C9 C8 H8 120.3 . . ?
C6 C8 C9 119.5(17) . . ?
C6 C8 H8 120.3 . . ?
C15 C16 C17 121.0(17) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C7 C6 C3 119.0(16) . . ?
C8 C6 C3 122.0(15) . . ?
C8 C6 C7 119.0(17) . . ?
C48 C47 H47 117.8 . . ?
C48 C47 C46 124(2) . . ?
C46 C47 H47 117.8 . . ?
N5 C35 H35A 108.9 . . ?
N5 C35 H35B 108.9 . . ?
C36 C35 N5 113.4(14) . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C53 C52 C49 119.2(16) . . ?
C53 C52 H52 120.4 . . ?
C49 C52 H52 120.4 . . ?
C53 C51 C50 117.7(17) . . ?
C53 C51 H51 121.1 . . ?
C50 C51 H51 121.1 . . ?
C27 C26 C25 116.2(18) . . ?
C27 C26 H26 121.9 . . ?
C25 C26 H26 121.9 . . ?
N5 C33 H33 119.7 . . ?
N5 C33 C34 120.5(16) . . ?
C34 C33 H33 119.7 . . ?
C62 C63 H63 120.6 . . ?
C62 C63 C65 119(2) . . ?
C65 C63 H63 120.6 . . ?
C30 C34 H34 118.9 . . ?
C33 C34 C30 122.2(17) . . ?
C33 C34 H34 118.9 . . ?
C66 C67 C68 120.2(18) . . ?
C66 C67 C69 118(2) . . ?
C69 C67 C68 121.4(19) . . ?
N2 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
C12 C11 N2 111.4(14) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C43 C45 H45 118.4 . . ?
C46 C45 C43 123(2) . . ?
C46 C45 H45 118.4 . . ?
C47 C46 H46 123.0 . . ?
C45 C46 C47 114(2) . . ?
C45 C46 H46 123.0 . . ?
C36 C41 C40 119.1(18) . . ?
C36 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C24 C23 C18 123(2) . . ?
C22 C23 C24 115(2) . . ?
C22 C23 C18 122(2) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(16) . . ?
C14 C13 H13 120.3 . . ?
C17 C14 C13 123.8(17) . . ?
C17 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
C64 C65 C66 122(2) . . ?
C64 C65 C63 117.6(18) . . ?
C63 C65 C66 119.9(19) . . ?
N6 C44 C43 177(3) . . ?
N9 C68 C67 177(2) . . ?
N3 C24 C23 177(3) . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120(2) . . ?
C71 C70 H70 119.8 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119(3) . . ?
C21 C22 H22 120.3 . . ?
C66 C72 H72 117.6 . . ?
C71 C72 C66 125(2) . . ?
C71 C72 H72 117.6 . . ?
C19 C18 C17 118(2) . . ?
C23 C18 C19 118(2) . . ?
C23 C18 C17 124(2) . . ?
C67 C69 H69 118.3 . . ?
C70 C69 C67 123(2) . . ?
C70 C69 H69 118.3 . . ?
C19 C20 H20 121.5 . . ?
C19 C20 C21 117(2) . . ?
C21 C20 H20 121.5 . . ?
C22 C21 C20 122(2) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C70 C71 H71 121.8 . . ?
C72 C71 C70 116(2) . . ?
C72 C71 H71 121.8 . . ?
O21 Mo8 O21 75.1(4) . 2_676 ?
O23 Mo8 O21 77.0(4) . 2_676 ?
O23 Mo8 O21 78.3(4) . . ?
O23 Mo8 O25 148.6(4) . . ?
O25 Mo8 O21 77.0(4) . 2_676 ?
O25 Mo8 O21 78.2(4) . . ?
O24 Mo8 O21 156.7(4) . . ?
O24 Mo8 O21 81.6(4) . 2_676 ?
O24 Mo8 O23 96.8(5) . . ?
O24 Mo8 O25 96.5(5) . . ?
O17 Mo8 O21 173.8(4) . 2_676 ?
O17 Mo8 O21 98.7(4) . . ?
O17 Mo8 O23 102.1(5) . . ?
O17 Mo8 O25 101.8(5) . . ?
O17 Mo8 O24 104.6(5) . . ?
O23 Mo7 O21 71.2(4) 2_676 . ?
O25 Mo7 O21 73.6(4) . . ?
O25 Mo7 O23 71.6(4) . 2_676 ?
O26 Mo7 O21 160.0(5) . . ?
O26 Mo7 O23 88.9(5) . 2_676 ?
O26 Mo7 O25 102.7(5) . . ?
O26 Mo7 O22 100.3(5) . . ?
O26 Mo7 O16 104.5(6) . . ?
O22 Mo7 O21 76.3(4) . . ?
O22 Mo7 O23 84.3(4) . 2_676 ?
O22 Mo7 O25 146.1(5) . . ?
O16 Mo7 O21 95.4(5) . . ?
O16 Mo7 O23 163.5(5) . 2_676 ?
O16 Mo7 O25 95.8(5) . . ?
O16 Mo7 O22 102.1(5) . . ?
O23 Mo5 O21 72.7(4) . . ?
O23 Mo5 O25 71.6(4) . 2_676 ?
O19 Mo5 O21 77.0(4) . . ?
O19 Mo5 O23 146.0(4) . . ?
O19 Mo5 O25 84.4(4) . 2_676 ?
O25 Mo5 O21 71.4(4) 2_676 . ?
O20 Mo5 O21 160.2(5) . . ?
O20 Mo5 O23 102.6(5) . . ?
O20 Mo5 O19 100.6(5) . . ?
O20 Mo5 O25 88.9(5) . 2_676 ?
O15 Mo5 O21 93.7(5) . . ?
O15 Mo5 O23 95.8(5) . . ?
O15 Mo5 O19 101.4(5) . . ?
O15 Mo5 O25 162.6(5) . 2_676 ?
O15 Mo5 O20 106.0(6) . . ?
O19 Mo6 O21 73.9(4) . . ?
O19 Mo6 O24 77.3(4) . 2_676 ?
O24 Mo6 O21 68.7(3) 2_676 . ?
O22 Mo6 O21 73.3(4) . . ?
O22 Mo6 O19 143.9(4) . . ?
O22 Mo6 O24 77.0(4) . 2_676 ?
O18 Mo6 O21 158.3(5) . . ?
O18 Mo6 O19 102.3(5) . . ?
O18 Mo6 O24 89.6(4) . 2_676 ?
O18 Mo6 O22 102.5(5) . . ?
O14 Mo6 O21 96.1(5) . . ?
O14 Mo6 O19 99.0(6) . . ?
O14 Mo6 O24 164.8(5) . 2_676 ?
O14 Mo6 O22 99.1(6) . . ?
O14 Mo6 O18 105.6(6) . . ?
Mo8 O21 Mo8 104.9(4) . 2_676 ?
Mo8 O21 Mo7 91.9(4) . . ?
Mo8 O21 Mo5 91.8(4) . . ?
Mo8 O21 Mo6 92.3(3) 2_676 . ?
Mo8 O21 Mo6 162.8(5) . . ?
Mo7 O21 Mo8 97.3(4) . 2_676 ?
Mo7 O21 Mo5 163.7(5) . . ?
Mo7 O21 Mo6 86.2(3) . . ?
Mo5 O21 Mo8 97.1(4) . 2_676 ?
Mo5 O21 Mo6 85.6(3) . . ?
Mo8 O23 Mo7 111.7(5) . 2_676 ?
Mo8 O23 Mo5 110.0(5) . . ?
Mo5 O23 Mo7 103.2(4) . 2_676 ?
Mo6 O19 Mo5 118.1(6) . . ?
Mo8 O25 Mo7 109.1(5) . . ?
Mo8 O25 Mo5 111.6(4) . 2_676 ?
Mo7 O25 Mo5 103.8(4) . 2_676 ?
Mo8 O24 Mo6 117.3(5) . 2_676 ?
Mo6 O22 Mo7 118.9(6) . . ?
O36 Mo11 Mo10 125.0(3) . . ?
O36 Mo11 O39 78.3(4) . 2_685 ?
O36 Mo11 O39 77.9(4) . . ?
O38 Mo11 Mo10 35.8(3) . . ?
O38 Mo11 O36 149.9(4) . . ?
O38 Mo11 O39 77.3(4) . 2_685 ?
O38 Mo11 O39 79.0(4) . . ?
O37 Mo11 Mo10 132.4(3) . . ?
O37 Mo11 O36 96.6(4) . . ?
O37 Mo11 O38 96.6(4) . . ?
O37 Mo11 O39 156.0(4) . . ?
O37 Mo11 O39 80.5(4) . 2_685 ?
O39 Mo11 Mo10 86.0(2) 2_685 . ?
O39 Mo11 Mo10 47.1(3) . . ?
O39 Mo11 O39 75.5(4) . 2_685 ?
O30 Mo11 Mo10 89.4(4) . . ?
O30 Mo11 O36 101.8(5) . . ?
O30 Mo11 O38 100.7(5) . . ?
O30 Mo11 O37 104.9(5) . . ?
O30 Mo11 O39 174.5(4) . 2_685 ?
O30 Mo11 O39 99.1(5) . . ?
O36 Mo12 O38 71.7(4) . 2_685 ?
O36 Mo12 O39 73.1(4) . . ?
O39 Mo12 O38 71.0(4) . 2_685 ?
O34 Mo12 O36 146.5(4) . . ?
O34 Mo12 O38 84.8(4) . 2_685 ?
O34 Mo12 O39 76.7(4) . . ?
O29 Mo12 O36 95.6(5) . . ?
O29 Mo12 O38 162.6(4) . 2_685 ?
O29 Mo12 O39 94.2(5) . . ?
O29 Mo12 O34 101.0(5) . . ?
O35 Mo12 O36 101.5(5) . . ?
O35 Mo12 O38 90.3(5) . 2_685 ?
O35 Mo12 O39 161.2(5) . . ?
O35 Mo12 O34 102.3(5) . . ?
O35 Mo12 O29 104.3(6) . . ?
O36 Mo10 Mo11 78.4(2) 2_685 . ?
O38 Mo10 Mo11 34.6(3) . . ?
O38 Mo10 O36 71.3(4) . 2_685 ?
O38 Mo10 O39 73.1(4) . . ?
O32 Mo10 Mo11 118.6(3) . . ?
O32 Mo10 O36 83.1(4) . 2_685 ?
O32 Mo10 O38 145.3(5) . . ?
O32 Mo10 O39 76.5(4) . . ?
O39 Mo10 Mo11 42.1(2) . . ?
O39 Mo10 O36 70.6(3) . 2_685 ?
O31 Mo10 Mo11 135.1(4) . . ?
O31 Mo10 O36 88.2(5) . 2_685 ?
O31 Mo10 O38 100.5(5) . . ?
O31 Mo10 O32 101.7(5) . . ?
O31 Mo10 O39 158.8(5) . . ?
O31 Mo10 O27 105.4(6) . . ?
O27 Mo10 Mo11 86.0(4) . . ?
O27 Mo10 O36 164.0(4) . 2_685 ?
O27 Mo10 O38 97.6(5) . . ?
O27 Mo10 O32 101.7(5) . . ?
O27 Mo10 O39 95.5(5) . . ?
O37 Mo9 O39 69.7(4) 2_685 . ?
O32 Mo9 O37 78.4(4) . 2_685 ?
O32 Mo9 O39 74.3(4) . . ?
O34 Mo9 O37 78.9(4) . 2_685 ?
O34 Mo9 O32 145.3(4) . . ?
O34 Mo9 O39 73.4(4) . . ?
O33 Mo9 O37 89.8(5) . 2_685 ?
O33 Mo9 O32 102.3(5) . . ?
O33 Mo9 O39 159.5(5) . . ?
O33 Mo9 O34 103.5(5) . . ?
O28 Mo9 O37 164.8(5) . 2_685 ?
O28 Mo9 O32 99.0(5) . . ?
O28 Mo9 O39 95.1(5) . . ?
O28 Mo9 O34 96.2(5) . . ?
O28 Mo9 O33 105.4(6) . . ?
Mo11 O36 Mo12 109.7(5) . . ?
Mo11 O36 Mo10 110.7(4) . 2_685 ?
Mo12 O36 Mo10 103.3(5) . 2_685 ?
Mo11 O38 Mo12 110.6(5) . 2_685 ?
Mo11 O38 Mo10 109.7(5) . . ?
Mo10 O38 Mo12 104.2(4) . 2_685 ?
Mo11 O37 Mo9 117.7(5) . 2_685 ?
Mo9 O32 Mo10 118.2(5) . . ?
Mo11 O39 Mo11 104.5(4) . 2_685 ?
Mo11 O39 Mo12 92.3(4) . . ?
Mo11 O39 Mo10 97.7(3) 2_685 . ?
Mo11 O39 Mo10 90.8(4) . . ?
Mo11 O39 Mo9 163.4(5) . . ?
Mo11 O39 Mo9 92.0(4) 2_685 . ?
Mo12 O39 Mo11 98.3(4) . 2_685 ?
Mo12 O39 Mo10 162.3(5) . . ?
Mo12 O39 Mo9 86.5(3) . . ?
Mo10 O39 Mo9 85.5(3) . . ?
Mo9 O34 Mo12 118.8(5) . . ?
Mo4 Mo1 Mo2 91.91(6) . . ?
O11 Mo1 Mo4 45.1(3) . . ?
O11 Mo1 Mo4 86.9(3) 2_766 . ?
O11 Mo1 Mo2 47.9(3) . . ?
O11 Mo1 Mo2 85.8(2) 2_766 . ?
O11 Mo1 O11 76.7(4) . 2_766 ?
O6 Mo1 Mo4 125.1(3) . . ?
O6 Mo1 Mo2 35.6(3) . . ?
O6 Mo1 O11 80.0(4) . . ?
O6 Mo1 O11 77.0(4) . 2_766 ?
O6 Mo1 O8 150.5(4) . . ?
O8 Mo1 Mo4 36.2(3) . . ?
O8 Mo1 Mo2 125.8(3) . . ?
O8 Mo1 O11 79.0(4) . 2_766 ?
O8 Mo1 O11 77.9(4) . . ?
O7 Mo1 Mo4 133.4(4) . . ?
O7 Mo1 Mo2 131.5(4) . . ?
O7 Mo1 O11 158.1(4) . . ?
O7 Mo1 O11 81.4(4) . 2_766 ?
O7 Mo1 O6 95.9(5) . . ?
O7 Mo1 O8 97.2(5) . . ?
O1 Mo1 Mo4 88.6(4) . . ?
O1 Mo1 Mo2 90.6(4) . . ?
O1 Mo1 O11 174.2(4) . 2_766 ?
O1 Mo1 O11 97.5(5) . . ?
O1 Mo1 O6 102.6(5) . . ?
O1 Mo1 O8 99.6(5) . . ?
O1 Mo1 O7 104.4(5) . . ?
O11 Mo4 Mo1 42.0(3) . . ?
O11 Mo4 O6 72.0(3) . 2_766 ?
O6 Mo4 Mo1 78.9(3) 2_766 . ?
O8 Mo4 Mo1 35.7(3) . . ?
O8 Mo4 O11 74.6(4) . . ?
O8 Mo4 O6 71.9(4) . 2_766 ?
O9 Mo4 Mo1 119.9(4) . . ?
O9 Mo4 O11 78.0(4) . . ?
O9 Mo4 O6 86.5(4) . 2_766 ?
O9 Mo4 O8 149.2(5) . . ?
O3 Mo4 Mo1 86.1(4) . . ?
O3 Mo4 O11 97.6(5) . . ?
O3 Mo4 O6 165.0(5) . 2_766 ?
O3 Mo4 O8 95.1(5) . . ?
O3 Mo4 O9 102.2(6) . . ?
O3 Mo4 O13 103.7(6) . . ?
O13 Mo4 Mo1 135.8(5) . . ?
O13 Mo4 O11 158.5(5) . . ?
O13 Mo4 O6 86.5(5) . 2_766 ?
O13 Mo4 O8 100.1(6) . . ?
O13 Mo4 O9 100.3(6) . . ?
O11 Mo2 Mo1 41.9(2) . . ?
O6 Mo2 Mo1 34.6(3) . . ?
O6 Mo2 O11 73.4(4) . . ?
O6 Mo2 O8 71.8(4) . 2_766 ?
O8 Mo2 Mo1 78.9(2) 2_766 . ?
O8 Mo2 O11 72.1(3) 2_766 . ?
O10 Mo2 Mo1 118.0(3) . . ?
O10 Mo2 O11 76.1(4) . . ?
O10 Mo2 O6 145.2(4) . . ?
O10 Mo2 O8 83.3(4) . 2_766 ?
O5 Mo2 Mo1 137.5(5) . . ?
O5 Mo2 O11 161.9(5) . . ?
O5 Mo2 O6 103.0(5) . . ?
O5 Mo2 O8 89.9(5) . 2_766 ?
O5 Mo2 O10 100.8(6) . . ?
O5 Mo2 O2 105.1(6) . . ?
O2 Mo2 Mo1 86.4(4) . . ?
O2 Mo2 O11 93.1(5) . . ?
O2 Mo2 O6 99.3(5) . . ?
O2 Mo2 O8 164.2(5) . 2_766 ?
O2 Mo2 O10 98.6(5) . . ?
O7 Mo3 O11 70.0(3) 2_766 . ?
O9 Mo3 O11 73.0(4) . . ?
O9 Mo3 O7 79.0(4) . 2_766 ?
O10 Mo3 O11 74.1(4) . . ?
O10 Mo3 O7 78.7(4) . 2_766 ?
O10 Mo3 O9 144.9(5) . . ?
O12 Mo3 O11 157.5(5) . . ?
O12 Mo3 O7 87.7(6) . 2_766 ?
O12 Mo3 O9 101.1(6) . . ?
O12 Mo3 O10 104.6(6) . . ?
O4 Mo3 O11 95.8(5) . . ?
O4 Mo3 O7 165.8(6) . 2_766 ?
O4 Mo3 O9 97.8(6) . . ?
O4 Mo3 O10 97.4(6) . . ?
O4 Mo3 O12 106.6(7) . . ?
Mo1 O11 Mo1 103.3(4) . 2_766 ?
Mo1 O11 Mo4 92.9(4) . . ?
Mo1 O11 Mo2 90.2(4) . . ?
Mo1 O11 Mo2 96.2(4) 2_766 . ?
Mo1 O11 Mo3 92.1(3) 2_766 . ?
Mo1 O11 Mo3 164.3(4) . . ?
Mo4 O11 Mo1 98.1(4) . 2_766 ?
Mo4 O11 Mo2 164.2(4) . . ?
Mo4 O11 Mo3 87.7(4) . . ?
Mo2 O11 Mo3 85.2(3) . . ?
Mo1 O6 Mo4 110.3(4) . 2_766 ?
Mo1 O6 Mo2 109.8(5) . . ?
Mo2 O6 Mo4 103.8(4) . 2_766 ?
Mo1 O8 Mo4 108.1(5) . . ?
Mo1 O8 Mo2 110.4(5) . 2_766 ?
Mo4 O8 Mo2 103.5(4) . 2_766 ?
Mo1 O7 Mo3 116.4(5) . 2_766 ?
Mo4 O9 Mo3 117.7(6) . . ?
Mo2 O10 Mo3 119.3(6) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.7(17) . . ?
C3 C2 H2 121.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N4 C25 C26 -176.5(15) . . . . ?
Cu1 N4 C29 C28 178.4(14) . . . . ?
Cu1 N7 C49 C52 171.4(14) . . . . ?
Cu1 N7 C50 C51 -174.0(14) . . . . ?
Cu1 N1 C1 C2 173.1(12) . . . . ?
Cu1 N1 C5 C4 -171.7(12) . . . . ?
N4 C25 C26 C27 -3(3) . . . . ?
N4 C29 C28 C27 0(3) . . . . ?
N7 C49 C52 C53 1(3) . . . . ?
N7 C50 C51 C53 3(3) . . . . ?
N5 C32 C31 C30 -4(3) . . . . ?
N5 C33 C34 C30 1(3) . . . . ?
N1 C1 C2 C3 -3(2) . . . . ?
N1 C5 C4 C3 0(2) . . . . ?
N2 C9 C8 C6 0(3) . . . . ?
N2 C10 C7 C6 -2(3) . . . . ?
N8 C58 C55 C54 6(3) . . . . ?
C30 C27 C28 C29 -178.6(17) . . . . ?
C30 C27 C26 C25 -179.9(16) . . . . ?
C32 N5 C35 C36 67(2) . . . . ?
C32 N5 C33 C34 0(3) . . . . ?
C1 N1 C5 C4 -1(2) . . . . ?
C53 C54 C56 C57 176.4(17) . . . . ?
C53 C54 C55 C58 -177.5(15) . . . . ?
C54 C53 C52 C49 -176.8(15) . . . . ?
C54 C53 C51 C50 174.9(15) . . . . ?
C54 C56 C57 N8 -4(3) . . . . ?
C56 C54 C55 C58 -5(3) . . . . ?
C31 C30 C27 C28 -156.2(17) . . . . ?
C31 C30 C27 C26 25(3) . . . . ?
C31 C30 C34 C33 -3(3) . . . . ?
C38 C39 C42 C43 -43(3) . . . . ?
C38 C39 C42 C48 135.4(16) . . . . ?
C38 C39 C40 C41 1(3) . . . . ?
C38 C37 C36 C35 -174.9(16) . . . . ?
C38 C37 C36 C41 3(3) . . . . ?
C60 C62 C63 C65 -3(3) . . . . ?
C39 C38 C37 C36 -3(3) . . . . ?
C39 C42 C43 C45 -178.5(17) . . . . ?
C39 C42 C43 C44 -5(3) . . . . ?
C39 C42 C48 C47 178.6(18) . . . . ?
C39 C40 C41 C36 -1(3) . . . . ?
C42 C39 C40 C41 -178.3(17) . . . . ?
C42 C43 C45 C46 0(3) . . . . ?
C42 C48 C47 C46 0(3) . . . . ?
C5 N1 C1 C2 2(2) . . . . ?
C27 C30 C31 C32 -174.6(15) . . . . ?
C27 C30 C34 C33 176.4(18) . . . . ?
C37 C38 C39 C42 -179.7(15) . . . . ?
C37 C38 C39 C40 1(2) . . . . ?
C37 C36 C35 N5 -106.4(18) . . . . ?
C37 C36 C41 C40 -1(3) . . . . ?
C9 N2 C10 C7 2(3) . . . . ?
C9 N2 C11 C12 -148.7(16) . . . . ?
C9 C8 C6 C3 178.2(14) . . . . ?
C9 C8 C6 C7 0(3) . . . . ?
C58 N8 C59 C60 -130.8(17) . . . . ?
C58 N8 C57 C56 4(3) . . . . ?
C59 N8 C58 C55 177.4(16) . . . . ?
C59 N8 C57 C56 -178.2(17) . . . . ?
C59 C60 C61 C64 179.0(16) . . . . ?
C59 C60 C62 C63 -177.5(17) . . . . ?
C40 C39 C42 C43 136(2) . . . . ?
C40 C39 C42 C48 -45(2) . . . . ?
C10 N2 C9 C8 -1(3) . . . . ?
C10 N2 C11 C12 38(2) . . . . ?
C10 C7 C6 C3 -177.2(15) . . . . ?
C10 C7 C6 C8 1(3) . . . . ?
C4 C3 C6 C7 -27(2) . . . . ?
C4 C3 C6 C8 155.2(18) . . . . ?
C4 C3 C2 C1 1(2) . . . . ?
C57 N8 C58 C55 -5(2) . . . . ?
C57 N8 C59 C60 52(2) . . . . ?
C15 C12 C11 N2 77(2) . . . . ?
C15 C12 C13 C14 -2(3) . . . . ?
C49 N7 C50 C51 0(3) . . . . ?
C43 C42 C48 C47 -3(3) . . . . ?
C43 C45 C46 C47 -3(3) . . . . ?
C66 C67 C69 C70 5(4) . . . . ?
C66 C72 C71 C70 -2(4) . . . . ?
C50 N7 C49 C52 -2(2) . . . . ?
C48 C42 C43 C45 3(3) . . . . ?
C48 C42 C43 C44 176.3(19) . . . . ?
C48 C47 C46 C45 3(3) . . . . ?
C12 C15 C16 C17 0(3) . . . . ?
C12 C13 C14 C17 2(3) . . . . ?
C25 N4 C29 C28 -1(3) . . . . ?
C19 C20 C21 C22 -4(3) . . . . ?
C29 N4 C25 C26 3(3) . . . . ?
C55 C54 C56 C57 4(3) . . . . ?
C28 C27 C26 C25 2(3) . . . . ?
C61 C60 C59 N8 -115.7(18) . . . . ?
C61 C60 C62 C63 4(3) . . . . ?
C61 C64 C65 C66 -176.8(17) . . . . ?
C61 C64 C65 C63 1(3) . . . . ?
C62 C60 C59 N8 66(2) . . . . ?
C62 C60 C61 C64 -3(3) . . . . ?
C62 C63 C65 C66 178.1(18) . . . . ?
C62 C63 C65 C64 0(3) . . . . ?
C16 C15 C12 C11 177.1(17) . . . . ?
C16 C15 C12 C13 1(3) . . . . ?
C16 C17 C14 C13 -1(3) . . . . ?
C16 C17 C18 C19 -134.6(19) . . . . ?
C16 C17 C18 C23 46(3) . . . . ?
C6 C3 C4 C5 177.8(14) . . . . ?
C6 C3 C2 C1 -176.7(15) . . . . ?
C35 N5 C32 C31 177.4(16) . . . . ?
C35 N5 C33 C34 -175.5(17) . . . . ?
C35 C36 C41 C40 176.9(17) . . . . ?
C52 C53 C54 C56 -3(3) . . . . ?
C52 C53 C54 C55 168.9(17) . . . . ?
C52 C53 C51 C50 -4(2) . . . . ?
C51 C53 C54 C56 177.7(16) . . . . ?
C51 C53 C54 C55 -10(2) . . . . ?
C51 C53 C52 C49 2(3) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C33 N5 C32 C31 2(2) . . . . ?
C33 N5 C35 C36 -116.9(18) . . . . ?
C34 C30 C31 C32 5(2) . . . . ?
C34 C30 C27 C28 24(3) . . . . ?
C34 C30 C27 C26 -154.1(18) . . . . ?
C67 C66 C65 C64 -52(3) . . . . ?
C67 C66 C65 C63 131(2) . . . . ?
C67 C66 C72 C71 5(4) . . . . ?
C11 N2 C9 C8 -174.4(14) . . . . ?
C11 N2 C10 C7 175.2(15) . . . . ?
C11 C12 C13 C14 -178.2(16) . . . . ?
C41 C36 C35 N5 76(2) . . . . ?
C23 C22 C21 C20 3(3) . . . . ?
C13 C12 C11 N2 -107.4(18) . . . . ?
C14 C17 C16 C15 0(3) . . . . ?
C14 C17 C18 C19 39(3) . . . . ?
C14 C17 C18 C23 -141.1(19) . . . . ?
C65 C66 C67 C68 -12(3) . . . . ?
C65 C66 C67 C69 173(2) . . . . ?
C65 C66 C72 C71 -174(2) . . . . ?
C65 C64 C61 C60 0(3) . . . . ?
C44 C43 C45 C46 -173(2) . . . . ?
C68 C67 C69 C70 -169(2) . . . . ?
C24 C23 C22 C21 177(2) . . . . ?
C24 C23 C18 C19 -175.6(18) . . . . ?
C24 C23 C18 C17 4(3) . . . . ?
C22 C23 C18 C19 5(3) . . . . ?
C22 C23 C18 C17 -175.2(16) . . . . ?
C72 C66 C67 C68 168(2) . . . . ?
C72 C66 C67 C69 -7(3) . . . . ?
C72 C66 C65 C64 128(2) . . . . ?
C72 C66 C65 C63 -50(3) . . . . ?
C18 C19 C20 C21 6(3) . . . . ?
C18 C17 C16 C15 173.6(18) . . . . ?
C18 C17 C14 C13 -174.7(17) . . . . ?
C18 C23 C22 C21 -3(3) . . . . ?
C69 C70 C71 C72 1(4) . . . . ?
C20 C19 C18 C17 173.9(15) . . . . ?
C20 C19 C18 C23 -6(3) . . . . ?
C71 C70 C69 C67 -2(4) . . . . ?
O21 Mo8 O24 Mo6 0.2(5) 2_676 . . 2_676 ?
O21 Mo8 O24 Mo6 -0.1(15) . . . 2_676 ?
O21 Mo6 O22 Mo7 -20.6(5) . . . . ?
O23 Mo8 O24 Mo6 76.0(6) . . . 2_676 ?
O19 Mo6 O22 Mo7 -46.2(11) . . . . ?
O25 Mo8 O24 Mo6 -75.6(6) . . . 2_676 ?
O24 Mo6 O22 Mo7 -92.0(6) 2_676 . . . ?
O18 Mo6 O22 Mo7 -178.6(6) . . . . ?
O17 Mo8 O24 Mo6 -179.6(6) . . . 2_676 ?
O14 Mo6 O22 Mo7 73.1(7) . . . . ?
Mo10 Mo11 O37 Mo9 -76.4(6) . . . 2_685 ?
O36 Mo11 O37 Mo9 76.2(5) . . . 2_685 ?
O38 Mo11 O37 Mo9 -76.6(6) . . . 2_685 ?
O37 Mo9 O34 Mo12 91.1(6) 2_685 . . . ?
O32 Mo9 O34 Mo12 41.2(12) . . . . ?
O39 Mo11 O37 Mo9 -0.7(5) 2_685 . . 2_685 ?
O39 Mo11 O37 Mo9 1.2(14) . . . 2_685 ?
O39 Mo9 O34 Mo12 19.1(5) . . . . ?
O30 Mo11 O37 Mo9 -179.6(5) . . . 2_685 ?
O33 Mo9 O34 Mo12 178.1(7) . . . . ?
O28 Mo9 O34 Mo12 -74.4(7) . . . . ?
Mo1 Mo2 O10 Mo3 -20.9(7) . . . . ?
Mo4 Mo1 O7 Mo3 -74.8(7) . . . 2_766 ?
Mo2 Mo1 O7 Mo3 79.1(6) . . . 2_766 ?
O11 Mo1 O7 Mo3 2.6(5) 2_766 . . 2_766 ?
O11 Mo1 O7 Mo3 0.5(16) . . . 2_766 ?
O11 Mo2 O10 Mo3 -21.4(5) . . . . ?
O6 Mo1 O7 Mo3 78.4(6) . . . 2_766 ?
O6 Mo2 O10 Mo3 -50.7(10) . . . . ?
O8 Mo1 O7 Mo3 -75.0(6) . . . 2_766 ?
O8 Mo2 O10 Mo3 -94.5(6) 2_766 . . . ?
O1 Mo1 O7 Mo3 -176.9(6) . . . 2_766 ?
O5 Mo2 O10 Mo3 176.9(6) . . . . ?
O2 Mo2 O10 Mo3 69.7(7) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2 C3 C6 C7 151.5(16) . . . . ?
C2 C3 C6 C8 -27(2) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.090 0.156 0.510 109 30 ' '
2 -0.090 0.844 0.490 109 30 ' '
3 0.255 0.597 0.701 118 30 ' '
4 0.745 0.403 0.299 118 30 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_audit_block_doi                 10.5517/ccdc.csd.cc2bpdxc
_database_code_depnum_ccdc_archive 'CCDC 2165533'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2022-04-09 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-07-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo8 O26, 2(C24 H19 N3)'
_chemical_formula_sum            'C48 H38 Mo8 N6 O26'
_chemical_formula_weight         1882.36
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.9661(6)
_cell_length_b                   17.8198(6)
_cell_length_c                   18.2072(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5829.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  0.6079
_exptl_absorpt_correction_T_min  0.5568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0384 before and 0.0302 after correction.
The Ratio of minimum to maximum transmission is 0.8970.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40455
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         1.960
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5294
_reflns_number_total             7249
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7249
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.155
_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)+(0.0277P)²+29.7297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 O2-N1
 2.8 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C8(H8), C10(H10), C9(H9), C2(H2), C23(H23), C1(H1A), C13(H13),
  C14(H14), C15(H15), C4(H4), C16(H16), C21(H21), C22(H22), C20(H20), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo4 Mo 0.03183(3) 0.00314(3) 0.40650(2) 0.03475(12) Uani 1 1 d . . . . .
Mo1 Mo 0.05610(3) 0.14984(3) 0.50550(3) 0.03948(13) Uani 1 1 d . . . . .
Mo3 Mo 0.12523(3) -0.09410(3) 0.52115(3) 0.04111(13) Uani 1 1 d . . . . .
Mo2 Mo 0.14865(3) 0.05133(3) 0.62567(3) 0.04353(14) Uani 1 1 d . . . . .
O12 O -0.0066(2) 0.1034(2) 0.42746(19) 0.0375(8) Uani 1 1 d . . . . .
O13 O 0.0523(2) -0.0983(2) 0.4395(2) 0.0384(8) Uani 1 1 d . . . . .
O11 O 0.0709(2) 0.0228(2) 0.51803(19) 0.0360(8) Uani 1 1 d . . . . .
O10 O 0.0941(2) 0.1406(2) 0.6025(2) 0.0444(9) Uani 1 1 d . . . . .
O9 O 0.1492(2) -0.0555(2) 0.6162(2) 0.0424(9) Uani 1 1 d . . . . .
O3 O 0.1119(2) 0.0237(2) 0.3624(2) 0.0464(10) Uani 1 1 d . . . . .
O7 O -0.0315(2) -0.0195(2) 0.3373(2) 0.0444(9) Uani 1 1 d . . . . .
O6 O 0.0149(3) 0.2359(2) 0.5092(2) 0.0518(11) Uani 1 1 d . . . . .
O2 O 0.1992(2) -0.0633(3) 0.4709(3) 0.0539(11) Uani 1 1 d D . . . .
O4 O 0.1348(3) 0.1633(3) 0.4561(2) 0.0538(11) Uani 1 1 d . . . . .
O8 O 0.1387(3) -0.1879(3) 0.5334(3) 0.0566(12) Uani 1 1 d . . . . .
O1 O 0.2267(3) 0.0698(3) 0.5768(3) 0.0579(12) Uani 1 1 d . . . . .
N2 N 0.4962(3) 0.2907(3) 0.1971(3) 0.0526(13) Uani 1 1 d . . . . .
O5 O 0.1730(3) 0.0653(3) 0.7147(2) 0.0622(13) Uani 1 1 d . . . . .
C3 C 0.3755(3) 0.1475(3) 0.3384(3) 0.0468(14) Uani 1 1 d . . . . .
C6 C 0.4210(4) 0.1950(3) 0.2888(3) 0.0455(14) Uani 1 1 d . . . . .
N1 N 0.2887(4) 0.0617(4) 0.4284(4) 0.0755(19) Uani 1 1 d D . . . .
H1 H 0.261698 0.034572 0.456982 0.091 Uiso 1 1 calc R U . . .
C7 C 0.4101(4) 0.1928(4) 0.2135(3) 0.0542(16) Uani 1 1 d . . . . .
H7 H 0.377026 0.158543 0.193026 0.065 Uiso 1 1 calc R U . . .
C8 C 0.4483(4) 0.2416(4) 0.1696(3) 0.0544(17) Uani 1 1 d . . . . .
H8 H 0.440577 0.240313 0.119112 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4794(4) 0.4181(4) 0.1489(4) 0.0563(17) Uani 1 1 d . . . . .
C10 C 0.5104(5) 0.2913(4) 0.2687(4) 0.069(2) Uani 1 1 d . . . . .
H10 H 0.545800 0.324395 0.287053 0.083 Uiso 1 1 calc R U . . .
C9 C 0.4738(5) 0.2441(4) 0.3162(4) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.484458 0.245190 0.366165 0.081 Uiso 1 1 calc R U . . .
C24 C 0.3541(4) 0.6226(4) 0.1613(5) 0.068(2) Uani 1 1 d . . . . .
C11 C 0.5281(4) 0.3498(4) 0.1498(4) 0.065(2) Uani 1 1 d . . . . .
H11A H 0.533475 0.330732 0.100143 0.078 Uiso 1 1 calc R U . . .
H11B H 0.577142 0.363269 0.167696 0.078 Uiso 1 1 calc R U . . .
C2 C 0.3428(5) 0.0816(4) 0.3141(4) 0.065(2) Uani 1 1 d . . . . .
H2 H 0.350727 0.065466 0.266120 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3960(4) 0.5515(4) 0.1534(4) 0.0610(18) Uani 1 1 d . . . . .
C19 C 0.3288(4) 0.6645(5) 0.1009(5) 0.072(2) Uani 1 1 d . . . . .
C23 C 0.3388(5) 0.6487(5) 0.2316(6) 0.083(3) Uani 1 1 d . . . . .
H23 H 0.355591 0.621721 0.272089 0.099 Uiso 1 1 calc R U . . .
C18 C 0.3425(5) 0.6392(6) 0.0258(6) 0.083(3) Uani 1 1 d . . . . .
C1 C 0.2992(5) 0.0404(5) 0.3601(5) 0.071(2) Uani 1 1 d . . . . .
H1A H 0.276581 -0.003190 0.342992 0.085 Uiso 1 1 calc R U . . .
C13 C 0.4997(5) 0.4793(5) 0.1082(5) 0.077(2) Uani 1 1 d . . . . .
H13 H 0.542174 0.476993 0.079174 0.093 Uiso 1 1 calc R U . . .
C14 C 0.4146(5) 0.4233(4) 0.1912(4) 0.069(2) Uani 1 1 d . . . . .
H14 H 0.399131 0.382225 0.218839 0.083 Uiso 1 1 calc R U . . .
C15 C 0.3732(5) 0.4889(4) 0.1924(5) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.329495 0.490956 0.219706 0.083 Uiso 1 1 calc R U . . .
C4 C 0.3634(5) 0.1684(5) 0.4100(4) 0.076(2) Uani 1 1 d . . . . .
H4 H 0.385154 0.211845 0.428429 0.091 Uiso 1 1 calc R U . . .
C16 C 0.4579(5) 0.5450(5) 0.1095(5) 0.083(3) Uani 1 1 d . . . . .
H16 H 0.472103 0.585254 0.080162 0.100 Uiso 1 1 calc R U . . .
N3 N 0.3518(5) 0.6199(7) -0.0310(6) 0.132(4) Uani 1 1 d . . . . .
C21 C 0.2749(5) 0.7552(5) 0.1837(8) 0.096(3) Uani 1 1 d . . . . .
H21 H 0.248355 0.799277 0.191191 0.115 Uiso 1 1 calc R U . . .
C22 C 0.2991(6) 0.7141(5) 0.2422(7) 0.097(3) Uani 1 1 d . . . . .
H22 H 0.288658 0.730335 0.289689 0.117 Uiso 1 1 calc R U . . .
C20 C 0.2898(5) 0.7313(5) 0.1139(7) 0.092(3) Uani 1 1 d . . . . .
H20 H 0.273841 0.760001 0.074255 0.111 Uiso 1 1 calc R U . . .
C5 C 0.3191(6) 0.1248(6) 0.4543(5) 0.095(3) Uani 1 1 d . . . . .
H5 H 0.310249 0.139357 0.502559 0.114 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mo4 Mo1 3.2052(7) . ?
Mo4 Mo3 3.1899(7) . ?
Mo4 O12 1.954(4) . ?
Mo4 O13 1.940(4) . ?
Mo4 O11 2.177(4) . ?
Mo4 O11 2.347(3) 5_556 ?
Mo4 O3 1.687(4) . ?
Mo4 O7 1.745(4) . ?
Mo1 O12 1.994(4) . ?
Mo1 O13 2.374(4) 5_556 ?
Mo1 O11 2.291(4) . ?
Mo1 O10 1.901(4) . ?
Mo1 O6 1.704(4) . ?
Mo1 O4 1.693(4) . ?
Mo3 O12 2.333(4) 5_556 ?
Mo3 O13 1.984(4) . ?
Mo3 O11 2.301(4) . ?
Mo3 O9 1.913(4) . ?
Mo3 O2 1.705(4) . ?
Mo3 O8 1.703(4) . ?
Mo2 O11 2.460(4) . ?
Mo2 O10 1.915(4) . ?
Mo2 O9 1.911(4) . ?
Mo2 O7 2.281(4) 5_556 ?
Mo2 O1 1.693(4) . ?
Mo2 O5 1.697(4) . ?
N2 C8 1.325(8) . ?
N2 C10 1.328(9) . ?
N2 C11 1.477(8) . ?
C3 C6 1.482(8) . ?
C3 C2 1.385(9) . ?
C3 C4 1.373(9) . ?
C6 C7 1.386(8) . ?
C6 C9 1.385(9) . ?
N1 H1 0.8600 . ?
N1 C1 1.314(10) . ?
N1 C5 1.337(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(9) . ?
C8 H8 0.9300 . ?
C12 C11 1.500(10) . ?
C12 C13 1.368(10) . ?
C12 C14 1.398(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.373(10) . ?
C9 H9 0.9300 . ?
C24 C17 1.480(11) . ?
C24 C19 1.405(11) . ?
C24 C23 1.389(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C1 1.363(10) . ?
C17 C15 1.384(10) . ?
C17 C16 1.374(11) . ?
C19 C18 1.460(14) . ?
C19 C20 1.402(13) . ?
C23 H23 0.9300 . ?
C23 C22 1.381(12) . ?
C18 N3 1.103(13) . ?
C1 H1A 0.9300 . ?
C13 H13 0.9300 . ?
C13 C16 1.390(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(11) . ?
C15 H15 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.373(11) . ?
C16 H16 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.364(14) . ?
C21 C20 1.366(14) . ?
C22 H22 0.9300 . ?
C20 H20 0.9300 . ?
C5 H5 0.9300 . ?

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
Mo3 Mo4 Mo1 90.199(18) . . ?
O12 Mo4 Mo1 36.13(11) . . ?
O12 Mo4 Mo3 123.72(11) . . ?
O12 Mo4 O11 77.57(15) . . ?
O12 Mo4 O11 77.73(14) . 5_556 ?
O13 Mo4 Mo1 124.08(11) . . ?
O13 Mo4 Mo3 36.08(12) . . ?
O13 Mo4 O12 149.20(15) . . ?
O13 Mo4 O11 78.49(15) . . ?
O13 Mo4 O11 77.53(14) . 5_556 ?
O11 Mo4 Mo1 86.47(9) 5_556 . ?
O11 Mo4 Mo1 45.59(10) . . ?
O11 Mo4 Mo3 46.16(10) . . ?
O11 Mo4 Mo3 85.62(9) 5_556 . ?
O11 Mo4 O11 74.89(15) . 5_556 ?
O3 Mo4 Mo1 88.54(14) . . ?
O3 Mo4 Mo3 88.88(15) . . ?
O3 Mo4 O12 101.32(18) . . ?
O3 Mo4 O13 100.83(18) . . ?
O3 Mo4 O11 97.68(17) . . ?
O3 Mo4 O11 172.56(17) . 5_556 ?
O3 Mo4 O7 105.24(19) . . ?
O7 Mo4 Mo1 133.12(14) . . ?
O7 Mo4 Mo3 133.61(14) . . ?
O7 Mo4 O12 97.00(18) . . ?
O7 Mo4 O13 97.53(18) . . ?
O7 Mo4 O11 82.19(16) . 5_556 ?
O7 Mo4 O11 157.07(16) . . ?
O12 Mo1 Mo4 35.29(11) . . ?
O12 Mo1 O13 71.13(14) . 5_556 ?
O12 Mo1 O11 74.13(14) . . ?
O13 Mo1 Mo4 79.06(9) 5_556 . ?
O11 Mo1 Mo4 42.76(9) . . ?
O11 Mo1 O13 70.78(12) . 5_556 ?
O10 Mo1 Mo4 120.03(12) . . ?
O10 Mo1 O12 146.03(16) . . ?
O10 Mo1 O13 82.46(15) . 5_556 ?
O10 Mo1 O11 77.28(15) . . ?
O6 Mo1 Mo4 134.21(15) . . ?
O6 Mo1 O12 98.99(19) . . ?
O6 Mo1 O13 88.60(17) . 5_556 ?
O6 Mo1 O11 159.37(17) . . ?
O6 Mo1 O10 101.38(19) . . ?
O4 Mo1 Mo4 86.00(15) . . ?
O4 Mo1 O12 98.77(18) . . ?
O4 Mo1 O13 164.53(18) . 5_556 ?
O4 Mo1 O11 95.48(18) . . ?
O4 Mo1 O10 101.9(2) . . ?
O4 Mo1 O6 104.9(2) . . ?
O12 Mo3 Mo4 79.67(9) 5_556 . ?
O13 Mo3 Mo4 35.15(11) . . ?
O13 Mo3 O12 72.21(14) . 5_556 ?
O13 Mo3 O11 74.65(14) . . ?
O11 Mo3 Mo4 43.03(9) . . ?
O11 Mo3 O12 71.76(13) . 5_556 ?
O9 Mo3 Mo4 121.04(12) . . ?
O9 Mo3 O12 82.44(15) . 5_556 ?
O9 Mo3 O13 147.27(16) . . ?
O9 Mo3 O11 78.01(15) . . ?
O2 Mo3 Mo4 83.35(15) . . ?
O2 Mo3 O12 161.88(18) . 5_556 ?
O2 Mo3 O13 97.20(19) . . ?
O2 Mo3 O11 91.48(17) . . ?
O2 Mo3 O9 101.2(2) . . ?
O8 Mo3 Mo4 133.93(17) . . ?
O8 Mo3 O12 90.43(18) . 5_556 ?
O8 Mo3 O13 98.9(2) . . ?
O8 Mo3 O11 162.12(18) . . ?
O8 Mo3 O9 101.7(2) . . ?
O8 Mo3 O2 106.0(2) . . ?
O10 Mo2 O11 72.89(14) . . ?
O10 Mo2 O7 78.43(16) . 5_556 ?
O9 Mo2 O11 74.09(15) . . ?
O9 Mo2 O10 144.12(17) . . ?
O9 Mo2 O7 77.54(16) . 5_556 ?
O7 Mo2 O11 70.14(13) 5_556 . ?
O1 Mo2 O11 95.27(18) . . ?
O1 Mo2 O10 98.4(2) . . ?
O1 Mo2 O9 98.1(2) . . ?
O1 Mo2 O7 165.38(19) . 5_556 ?
O1 Mo2 O5 105.1(2) . . ?
O5 Mo2 O11 159.65(19) . . ?
O5 Mo2 O10 102.7(2) . . ?
O5 Mo2 O9 103.3(2) . . ?
O5 Mo2 O7 89.5(2) . 5_556 ?
Mo4 O12 Mo1 108.58(18) . . ?
Mo4 O12 Mo3 109.66(16) . 5_556 ?
Mo1 O12 Mo3 105.08(15) . 5_556 ?
Mo4 O13 Mo1 109.63(16) . 5_556 ?
Mo4 O13 Mo3 108.77(18) . . ?
Mo3 O13 Mo1 103.89(15) . 5_556 ?
Mo4 O11 Mo4 105.11(15) . 5_556 ?
Mo4 O11 Mo1 91.65(13) . . ?
Mo4 O11 Mo3 90.81(13) . . ?
Mo4 O11 Mo2 91.19(12) 5_556 . ?
Mo4 O11 Mo2 163.67(17) . . ?
Mo1 O11 Mo4 99.30(14) . 5_556 ?
Mo1 O11 Mo3 161.14(17) . . ?
Mo1 O11 Mo2 86.62(12) . . ?
Mo3 O11 Mo4 98.09(13) . 5_556 ?
Mo3 O11 Mo2 85.79(12) . . ?
Mo1 O10 Mo2 117.4(2) . . ?
Mo2 O9 Mo3 116.00(19) . . ?
Mo4 O7 Mo2 116.48(19) . 5_556 ?
C8 N2 C10 120.1(6) . . ?
C8 N2 C11 120.1(6) . . ?
C10 N2 C11 119.5(6) . . ?
C2 C3 C6 121.5(6) . . ?
C4 C3 C6 120.7(6) . . ?
C4 C3 C2 117.8(6) . . ?
C7 C6 C3 120.6(6) . . ?
C9 C6 C3 121.3(6) . . ?
C9 C6 C7 118.0(6) . . ?
C1 N1 H1 119.4 . . ?
C1 N1 C5 121.2(7) . . ?
C5 N1 H1 119.4 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(6) . . ?
C8 C7 H7 120.3 . . ?
N2 C8 C7 121.7(6) . . ?
N2 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C13 C12 C11 119.8(7) . . ?
C13 C12 C14 117.9(8) . . ?
C14 C12 C11 122.2(6) . . ?
N2 C10 H10 119.3 . . ?
N2 C10 C9 121.4(6) . . ?
C9 C10 H10 119.3 . . ?
C6 C9 H9 120.4 . . ?
C10 C9 C6 119.3(6) . . ?
C10 C9 H9 120.4 . . ?
C19 C24 C17 122.8(8) . . ?
C23 C24 C17 118.5(8) . . ?
C23 C24 C19 118.7(8) . . ?
N2 C11 C12 111.0(6) . . ?
N2 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120.3(7) . . ?
C1 C2 H2 119.9 . . ?
C15 C17 C24 119.3(7) . . ?
C16 C17 C24 122.7(7) . . ?
C16 C17 C15 118.0(8) . . ?
C24 C19 C18 121.0(9) . . ?
C20 C19 C24 118.7(9) . . ?
C20 C19 C18 120.3(9) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 120.9(10) . . ?
C22 C23 H23 119.5 . . ?
N3 C18 C19 179.0(10) . . ?
N1 C1 C2 120.6(7) . . ?
N1 C1 H1A 119.7 . . ?
C2 C1 H1A 119.7 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C16 121.2(8) . . ?
C16 C13 H13 119.4 . . ?
C12 C14 H14 119.7 . . ?
C15 C14 C12 120.7(7) . . ?
C15 C14 H14 119.7 . . ?
C17 C15 C14 120.9(8) . . ?
C17 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(8) . . ?
C5 C4 H4 120.1 . . ?
C17 C16 C13 121.2(8) . . ?
C17 C16 H16 119.4 . . ?
C13 C16 H16 119.4 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.9(10) . . ?
C20 C21 H21 120.1 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.5(11) . . ?
C21 C22 H22 119.8 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(9) . . ?
C21 C20 H20 119.4 . . ?
N1 C5 C4 120.4(8) . . ?
N1 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 Mo4 O7 Mo2 -77.4(2) . . . 5_556 ?
Mo3 Mo4 O7 Mo2 76.6(3) . . . 5_556 ?
O12 Mo4 O7 Mo2 -76.2(2) . . . 5_556 ?
O13 Mo4 O7 Mo2 76.5(2) . . . 5_556 ?
O11 Mo4 O7 Mo2 -1.7(6) . . . 5_556 ?
O11 Mo4 O7 Mo2 0.28(19) 5_556 . . 5_556 ?
O3 Mo4 O7 Mo2 180.0(2) . . . 5_556 ?
N2 C10 C9 C6 -0.1(13) . . . . ?
C3 C6 C7 C8 174.6(6) . . . . ?
C3 C6 C9 C10 -174.8(7) . . . . ?
C3 C2 C1 N1 -1.3(13) . . . . ?
C3 C4 C5 N1 1.0(15) . . . . ?
C6 C3 C2 C1 -177.7(7) . . . . ?
C6 C3 C4 C5 177.8(8) . . . . ?
C6 C7 C8 N2 0.5(11) . . . . ?
C7 C6 C9 C10 3.4(12) . . . . ?
C8 N2 C10 C9 -3.1(13) . . . . ?
C8 N2 C11 C12 88.1(8) . . . . ?
C12 C13 C16 C17 2.0(14) . . . . ?
C12 C14 C15 C17 -1.8(13) . . . . ?
C10 N2 C8 C7 2.9(11) . . . . ?
C10 N2 C11 C12 -85.7(9) . . . . ?
C9 C6 C7 C8 -3.6(11) . . . . ?
C24 C17 C15 C14 -174.4(8) . . . . ?
C24 C17 C16 C13 174.3(8) . . . . ?
C24 C19 C20 C21 -1.4(12) . . . . ?
C24 C23 C22 C21 -1.0(14) . . . . ?
C11 N2 C8 C7 -171.0(7) . . . . ?
C11 N2 C10 C9 170.8(8) . . . . ?
C11 C12 C13 C16 -176.4(8) . . . . ?
C11 C12 C14 C15 176.2(7) . . . . ?
C2 C3 C6 C7 24.9(10) . . . . ?
C2 C3 C6 C9 -157.0(7) . . . . ?
C2 C3 C4 C5 -1.0(13) . . . . ?
C17 C24 C19 C18 0.3(11) . . . . ?
C17 C24 C19 C20 -179.8(7) . . . . ?
C17 C24 C23 C22 -179.1(7) . . . . ?
C19 C24 C17 C15 -129.8(8) . . . . ?
C19 C24 C17 C16 51.4(11) . . . . ?
C19 C24 C23 C22 0.5(12) . . . . ?
C23 C24 C17 C15 49.8(11) . . . . ?
C23 C24 C17 C16 -129.0(9) . . . . ?
C23 C24 C19 C18 -179.2(7) . . . . ?
C23 C24 C19 C20 0.7(11) . . . . ?
C18 C19 C20 C21 178.5(8) . . . . ?
C1 N1 C5 C4 -1.1(15) . . . . ?
C13 C12 C11 N2 179.8(7) . . . . ?
C13 C12 C14 C15 -0.9(12) . . . . ?
C14 C12 C11 N2 2.7(10) . . . . ?
C14 C12 C13 C16 0.8(13) . . . . ?
C15 C17 C16 C13 -4.5(13) . . . . ?
C4 C3 C6 C7 -153.9(8) . . . . ?
C4 C3 C6 C9 24.2(11) . . . . ?
C4 C3 C2 C1 1.2(12) . . . . ?
C16 C17 C15 C14 4.4(12) . . . . ?
C22 C21 C20 C19 1.0(14) . . . . ?
C20 C21 C22 C23 0.3(14) . . . . ?
C5 N1 C1 C2 1.3(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.213 0.658 0.839 39.2 4.8 ?
2 0.213 0.842 0.339 39.2 5.6 ?
3 0.287 0.158 0.839 39.2 5.3 ?
4 0.287 0.342 0.339 39.2 4.8 ?
5 0.713 0.658 0.661 39.2 5.1 ?
6 0.713 0.842 0.161 39.2 4.8 ?
7 0.787 0.158 0.661 39.2 4.8 ?
8 0.787 0.342 0.161 39.2 5.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2bpdyd
_database_code_depnum_ccdc_archive 'CCDC 2165534'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2022-04-09 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(Mo8 O26), 6(C21 H24 N2)'
_chemical_formula_sum            'C126 H144 Mo24 N12 O78'
_chemical_formula_weight         5377.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8840(11)
_cell_length_b                   19.751(2)
_cell_length_c                   22.224(2)
_cell_angle_alpha                112.952(2)
_cell_angle_beta                 100.852(2)
_cell_angle_gamma                98.568(2)
_cell_volume                     4187.8(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4190
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.094
_cell_measurement_theta_min      2.253
_shelx_estimated_absorpt_T_max   0.6079
_shelx_estimated_absorpt_T_min   0.5568
_exptl_absorpt_coefficient_mu    1.822
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0640 before and 0.0429 after correction.
The Ratio of minimum to maximum transmission is 0.7634.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24036
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.180
_diffrn_reflns_theta_max         25.180
_diffrn_reflns_theta_min         1.852
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9518
_reflns_number_total             14965
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.205
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         14965
_refine_ls_number_restraints     836
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      0.896
_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)+(0.0841P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43-C45
 2.42 with sigma of 0.02
 C45A-C44A
 2.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: C23(0.5) H23a(0.5) H23b(0.5) H23c(0.5) C24(0.5) H24a(0.5)
 H24b(0.5) H24c(0.5) C22(0.5) H22a(0.5) H22b(0.5) H22c(0.5) C23A(0.5) H23d(0.5)
 H23e(0.5) H23f(0.5) C24A(0.5) H24d(0.5) H24e(0.5) H24f(0.5) C22A(0.5)
 H22d(0.5) H22e(0.5) H22f(0.5) C43(0.5) H43a(0.5) H43b(0.5) H43c(0.5) C45(0.5)
 H45a(0.5) H45b(0.5) H45c(0.5) C44(0.5) H44a(0.5) H44b(0.5) H44c(0.5) C44A(0.5)
 H44d(0.5) H44e(0.5) H44f(0.5) C45A(0.5) H45d(0.5) H45e(0.5) H45f(0.5)
 C43A(0.5) H43d(0.5) H43e(0.5) H43f(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C53(H53a,H53b), C11(H11a,H11b), C32(H32a,H32b)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N3(H3), C39(H39), C41(H41), C12(H12), C13(H13), C14(H14), C40(H40),
 C62(H62), C33(H33), C60(H60), C54(H54), C8(H8), C61(H61), C48(H48), C56(H56),
 C9(H9), C21(H21), C58(H58), C15(H15), C63(H63), N1(H1), C35(H35), C42(H42),
 C34(H34), C6(H6), C50(H50), C55(H55), C7(H7), C51(H51), C49(H49), C27(H27),
 C20(H20), C36(H36), C18(H18), C28(H28), C31(H31), C19(H19), C29(H29)
5.c Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C2(H2a,H2b,H2c), C22(H22a,H22b,
 H22c), C4(H4a,H4b,H4c), C1(H1a,H1b,H1c), C23A(H23d,H23e,H23f), C24A(H24d,H24e,
 H24f), C22A(H22d,H22e,H22f), C43(H43a,H43b,H43c), C45(H45a,H45b,H45c),
 C44(H44a,H44b,H44c), C44A(H44d,H44e,H44f), C45A(H45d,H45e,H45f), C43A(H43d,
 H43e,H43f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo11 Mo 0.05448(7) 0.92471(4) 1.01742(4) 0.02844(18) Uani 1 1 d . U . . .
Mo5 Mo -0.03113(7) 1.57618(4) 1.56626(4) 0.03104(19) Uani 1 1 d . U . . .
Mo2 Mo 0.54578(7) 1.58282(4) 1.98791(4) 0.03183(19) Uani 1 1 d . U . . .
Mo12 Mo -0.23026(7) 0.98808(4) 1.08022(4) 0.0345(2) Uani 1 1 d . U . . .
Mo10 Mo 0.29341(7) 1.11686(4) 1.08679(4) 0.03342(19) Uani 1 1 d . U . . .
Mo3 Mo 0.75139(7) 1.48131(5) 1.98522(4) 0.0367(2) Uani 1 1 d . U . . .
Mo1 Mo 0.33020(7) 1.44340(5) 1.86514(4) 0.0360(2) Uani 1 1 d . U . . .
Mo7 Mo 0.29818(7) 1.46219(5) 1.56382(4) 0.0370(2) Uani 1 1 d . U . . .
Mo8 Mo 0.24226(7) 1.60377(4) 1.53357(4) 0.0357(2) Uani 1 1 d . U . . .
Mo6 Mo 0.01983(8) 1.43140(5) 1.59287(4) 0.0366(2) Uani 1 1 d . U . . .
Mo9 Mo 0.06535(8) 1.10651(5) 1.16883(4) 0.0392(2) Uani 1 1 d . U . . .
Mo4 Mo 0.53714(8) 1.33878(5) 1.86183(4) 0.0420(2) Uani 1 1 d . U . . .
O2 O -0.1122(5) 1.4848(3) 1.5721(3) 0.0345(13) Uani 1 1 d . U . . .
O8 O 0.0671(5) 1.6236(3) 1.5226(3) 0.0354(13) Uani 1 1 d . U . . .
O28 O 0.1715(5) 1.1591(3) 1.1331(3) 0.0373(14) Uani 1 1 d . U . . .
O9 O 0.1093(5) 1.5113(3) 1.5483(3) 0.0329(14) Uani 1 1 d . . . . .
O33 O 0.1440(5) 1.0143(3) 1.0852(3) 0.0368(14) Uani 1 1 d . U . . .
O21 O 0.7041(5) 1.5750(3) 2.0396(3) 0.0344(13) Uani 1 1 d . U . . .
O6 O 0.3386(5) 1.5294(3) 1.5225(3) 0.0391(14) Uani 1 1 d . U . . .
O30 O 0.3629(5) 1.1931(3) 1.0766(3) 0.0442(16) Uani 1 1 d . U . . .
O22 O 0.5302(5) 1.4640(3) 1.9395(3) 0.0312(13) Uani 1 1 d . . . . .
O15 O 0.3614(5) 1.5450(3) 1.9438(3) 0.0342(13) Uani 1 1 d . U . . .
O34 O -0.0651(6) 1.0173(3) 1.1427(3) 0.0420(14) Uani 1 1 d . U . . .
O1 O -0.1721(5) 1.6036(3) 1.5455(3) 0.0377(14) Uani 1 1 d . U . . .
O4 O 0.1619(5) 1.3947(3) 1.5714(3) 0.0380(14) Uani 1 1 d . U . . .
O14 O 0.5367(6) 1.6680(3) 2.0495(3) 0.0388(14) Uani 1 1 d . U . . .
O38 O -0.3000(6) 0.9101(4) 1.0877(3) 0.0442(16) Uani 1 1 d . U . . .
O32 O 0.3156(5) 1.0345(3) 1.0118(3) 0.0354(14) Uani 1 1 d . U . . .
O35 O 0.0864(6) 0.9197(3) 0.9407(3) 0.0411(15) Uani 1 1 d . U . . .
O17 O 0.3606(6) 1.3455(3) 1.8369(3) 0.0438(15) Uani 1 1 d . U . . .
O12 O 0.3022(6) 1.6619(3) 1.6181(3) 0.0450(16) Uani 1 1 d . U . . .
O37 O -0.1145(5) 0.9140(3) 1.0088(3) 0.0305(13) Uani 1 1 d . U . . .
O19 O 0.6935(6) 1.3745(3) 1.9341(3) 0.0427(14) Uani 1 1 d . U . . .
O23 O 0.3916(6) 1.4762(4) 1.8147(3) 0.0438(16) Uani 1 1 d . U . . .
O7 O 0.3101(6) 1.6500(4) 1.4944(3) 0.0512(17) Uani 1 1 d . U . . .
O39 O -0.3024(6) 1.0556(3) 1.1203(3) 0.0480(16) Uani 1 1 d . U . . .
O31 O 0.4035(6) 1.1168(4) 1.1509(3) 0.0483(17) Uani 1 1 d . U . . .
O5 O 0.4119(6) 1.4125(4) 1.5507(3) 0.0494(17) Uani 1 1 d . U . . .
O3 O -0.0728(6) 1.3604(4) 1.6001(3) 0.0525(17) Uani 1 1 d . U . . .
O014 O 0.0980(6) 0.8532(3) 1.0333(4) 0.0457(17) Uani 1 1 d . U . . .
O13 O 0.3542(6) 1.5280(4) 1.6466(3) 0.0448(16) Uani 1 1 d . U . . .
O25 O 0.5967(6) 1.6065(3) 1.9302(3) 0.0434(16) Uani 1 1 d . U . . .
O10 O 0.0368(6) 1.6335(3) 1.6502(3) 0.0426(15) Uani 1 1 d . U . . .
O29 O 0.1738(6) 1.1034(4) 1.2320(3) 0.0551(18) Uani 1 1 d . U . . .
O11 O 0.0892(6) 1.4997(4) 1.6742(3) 0.0468(16) Uani 1 1 d . U . . .
O26 O 0.7940(6) 1.5079(4) 1.9269(3) 0.0471(16) Uani 1 1 d . U . . .
O16 O 0.1668(6) 1.4224(4) 1.8336(3) 0.0541(18) Uani 1 1 d . U . . .
O24 O 0.5968(6) 1.3687(4) 1.8087(3) 0.0530(18) Uani 1 1 d . U . . .
O18 O 0.5219(7) 1.2448(4) 1.8282(4) 0.064(2) Uani 1 1 d . U . . .
O27 O -0.0031(7) 1.1768(4) 1.2083(4) 0.0582(19) Uani 1 1 d . U . . .
N2 N 0.4064(7) 1.2663(4) 1.3567(4) 0.0439(18) Uani 1 1 d . U . . .
N5 N 0.3186(7) 0.6564(5) 0.7491(4) 0.0480(19) Uani 1 1 d . U . . .
H5 H 0.310394 0.629733 0.706745 0.058 Uiso 1 1 calc R U . . .
N4 N -0.1359(7) 0.7522(4) 1.0797(4) 0.0389(16) Uani 1 1 d . U . . .
N6 N 0.3703(7) 0.8682(5) 1.0904(4) 0.0448(18) Uani 1 1 d . U . . .
O20 O 0.8932(6) 1.4909(4) 2.0387(3) 0.0537(18) Uani 1 1 d . U . . .
N3 N 0.0230(7) 0.5995(5) 0.7743(4) 0.0489(19) Uani 1 1 d . U . . .
H3 H 0.039410 0.580523 0.735564 0.059 Uiso 1 1 calc R U . . .
C37 C 0.3592(8) 0.7856(5) 0.9564(4) 0.0342(18) Uani 1 1 d . U . . .
C26 C 0.7205(10) 1.0559(6) 1.3073(5) 0.052(2) Uani 1 1 d . U . . .
C52 C -0.0535(10) 0.8277(6) 1.2045(5) 0.050(2) Uani 1 1 d . U . . .
C57 C -0.0706(8) 0.6888(5) 0.9604(4) 0.0312(17) Uani 1 1 d . U . . .
C59 C -0.0334(8) 0.6580(5) 0.8964(5) 0.0364(19) Uani 1 1 d . U . . .
C39 C 0.3606(8) 0.6678(5) 0.8587(5) 0.040(2) Uani 1 1 d . U . . .
H39 H 0.380303 0.646119 0.888564 0.048 Uiso 1 1 calc R U . . .
C41 C 0.3033(9) 0.7279(6) 0.7699(5) 0.047(2) Uani 1 1 d . U . . .
H41 H 0.283174 0.747413 0.738461 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4108(9) 1.3354(6) 1.4031(5) 0.045(2) Uani 1 1 d . U . . .
H12 H 0.427181 1.344934 1.448687 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3915(8) 1.3914(6) 1.3846(5) 0.042(2) Uani 1 1 d . U . . .
H13 H 0.394660 1.438987 1.417554 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3476(9) 1.4400(6) 1.2972(5) 0.043(2) Uani 1 1 d . U . . .
C14 C 0.3812(9) 1.2518(6) 1.2908(5) 0.048(2) Uani 1 1 d . U . . .
H14 H 0.377477 1.203501 1.258950 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3675(8) 1.3790(5) 1.3181(5) 0.041(2) Uani 1 1 d . U . . .
C40 C 0.3173(9) 0.7714(5) 0.8370(5) 0.042(2) Uani 1 1 d . U . . .
H40 H 0.306866 0.820615 0.851449 0.050 Uiso 1 1 calc R U . . .
C62 C -0.0057(9) 0.6675(5) 0.7957(5) 0.041(2) Uani 1 1 d . U . . .
H62 H -0.005172 0.693936 0.769046 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4033(8) 0.9036(6) 1.0544(5) 0.049(2) Uani 1 1 d . U . . .
H33 H 0.431581 0.956200 1.074986 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3917(10) 1.2125(6) 1.4410(6) 0.053(2) Uani 1 1 d . U . . .
C60 C -0.0359(8) 0.6983(5) 0.8564(4) 0.0376(19) Uani 1 1 d . U . . .
H60 H -0.057416 0.744852 0.870681 0.045 Uiso 1 1 calc R U . . .
C54 C -0.1936(8) 0.7620(5) 1.0265(5) 0.0357(19) Uani 1 1 d . U . . .
H54 H -0.255521 0.789998 1.029562 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3472(8) 0.7413(5) 0.8835(5) 0.0354(18) Uani 1 1 d . U . . .
C30 C 0.4895(10) 0.9626(6) 1.2091(5) 0.053(2) Uani 1 1 d . U . . .
C8 C 0.2264(10) 1.2207(6) 1.4995(6) 0.057(2) Uani 1 1 d . U . . .
H8 H 0.142277 1.223839 1.500430 0.068 Uiso 1 1 calc R U . . .
C61 C -0.0013(9) 0.5881(5) 0.8730(5) 0.045(2) Uani 1 1 d . U . . .
H61 H 0.000983 0.560611 0.898811 0.054 Uiso 1 1 calc R U . . .
C48 C 0.3969(8) 0.8645(5) 0.9871(5) 0.041(2) Uani 1 1 d . U . . .
H48 H 0.417733 0.890627 0.962026 0.049 Uiso 1 1 calc R U . . .
C56 C -0.1600(8) 0.7297(5) 0.9664(5) 0.0358(19) Uani 1 1 d . U . . .
H56 H -0.200138 0.736520 0.929046 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2676(10) 1.2175(6) 1.4447(6) 0.059(3) Uani 1 1 d . U . . .
H9 H 0.210666 1.218647 1.408474 0.071 Uiso 1 1 calc R U . . .
C21 C 0.3576(9) 1.4367(6) 1.2339(5) 0.050(2) Uani 1 1 d . U . . .
H21 H 0.372801 1.393618 1.202250 0.059 Uiso 1 1 calc R U . . .
C58 C -0.0146(9) 0.6761(5) 1.0156(5) 0.0384(19) Uani 1 1 d . U . . .
H58 H 0.044357 0.646146 1.012416 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3609(9) 1.3060(6) 1.2697(5) 0.049(2) Uani 1 1 d . U . . .
H15 H 0.342908 1.294948 1.223805 0.059 Uiso 1 1 calc R U . . .
C63 C 0.0265(9) 0.5607(6) 0.8122(5) 0.051(2) Uani 1 1 d . U . . .
H63 H 0.048322 0.514305 0.796601 0.061 Uiso 1 1 calc R U . . .
N1 N 0.3214(9) 1.5565(6) 1.2642(5) 0.069(2) Uani 1 1 d . U . . .
H1 H 0.313277 1.593665 1.253933 0.082 Uiso 1 1 calc R U . . .
C35 C 0.3289(9) 0.7498(6) 0.9962(5) 0.048(2) Uani 1 1 d . U . . .
H35 H 0.305127 0.697155 0.977855 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3107(11) 1.2192(7) 1.5543(6) 0.063(3) Uani 1 1 d . U . . .
C42 C 0.3456(9) 0.6268(6) 0.7916(5) 0.046(2) Uani 1 1 d . U . . .
H42 H 0.354523 0.577172 0.775768 0.055 Uiso 1 1 calc R U . . .
C34 C 0.3342(9) 0.7921(6) 1.0622(5) 0.050(2) Uani 1 1 d . U . . .
H34 H 0.312352 0.767702 1.088397 0.059 Uiso 1 1 calc R U . . .
C6 C 0.4334(11) 1.2170(6) 1.5510(6) 0.061(3) Uani 1 1 d . U . . .
H6 H 0.491735 1.217367 1.587594 0.074 Uiso 1 1 calc R U . . .
C50 C 0.0188(10) 0.8992(6) 1.2187(6) 0.056(2) Uani 1 1 d . U . . .
H50 H -0.004561 0.922717 1.190860 0.067 Uiso 1 1 calc R U . . .
C47 C 0.1668(11) 0.9017(6) 1.3173(6) 0.060(2) Uani 1 1 d . U . . .
C55 C -0.0493(9) 0.7093(5) 1.0749(5) 0.042(2) Uani 1 1 d . U . . .
H55 H -0.012258 0.701923 1.112452 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4746(11) 1.2141(6) 1.4951(6) 0.059(3) Uani 1 1 d . U . . .
H7 H 0.559675 1.213207 1.494778 0.071 Uiso 1 1 calc R U . . .
C51 C -0.0158(11) 0.7940(6) 1.2455(5) 0.061(3) Uani 1 1 d . U . . .
H51 H -0.061764 0.745908 1.236398 0.073 Uiso 1 1 calc R U . . .
C49 C 0.1269(11) 0.9355(6) 1.2752(6) 0.060(3) Uani 1 1 d . U . . .
H49 H 0.173440 0.983640 1.284757 0.071 Uiso 1 1 calc R U . . .
C25 C 0.8400(11) 1.1060(7) 1.3611(7) 0.073(3) Uani 1 1 d . U . . .
C27 C 0.6248(12) 1.0843(6) 1.2864(6) 0.068(3) Uani 1 1 d . U . . .
H27 H 0.636885 1.136685 1.304200 0.081 Uiso 1 1 calc R U . . .
C53 C -0.1702(9) 0.7883(6) 1.1461(5) 0.050(2) Uani 1 1 d . U . . .
H53A H -0.220225 0.824343 1.143700 0.061 Uiso 1 1 calc R U . . .
H53B H -0.223320 0.749382 1.152968 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3453(10) 1.4963(7) 1.2189(6) 0.058(2) Uani 1 1 d . U . . .
H20 H 0.353421 1.494771 1.177505 0.069 Uiso 1 1 calc R U . . .
C36 C 0.0911(11) 0.8319(6) 1.3007(6) 0.061(3) Uani 1 1 d . U . . .
H36 H 0.113160 0.808154 1.328545 0.073 Uiso 1 1 calc R U . . .
C11 C 0.4313(11) 1.2079(6) 1.3786(5) 0.057(2) Uani 1 1 d . U . . .
H11A H 0.523033 1.210404 1.386920 0.068 Uiso 1 1 calc R U . . .
H11B H 0.386576 1.158705 1.341619 0.068 Uiso 1 1 calc R U . . .
C18 C 0.3211(10) 1.5045(6) 1.3410(6) 0.058(2) Uani 1 1 d . U . . .
H18 H 0.311169 1.507740 1.382622 0.069 Uiso 1 1 calc R U . . .
C32 C 0.3628(9) 0.9118(7) 1.1600(5) 0.060(3) Uani 1 1 d . U . . .
H32A H 0.329256 0.876549 1.176900 0.072 Uiso 1 1 calc R U . . .
H32B H 0.301853 0.942691 1.158485 0.072 Uiso 1 1 calc R U . . .
C28 C 0.7006(11) 0.9788(6) 1.2755(7) 0.081(3) Uani 1 1 d . U . . .
H28 H 0.765940 0.956858 1.286737 0.097 Uiso 1 1 calc R U . . .
C31 C 0.5069(11) 1.0380(6) 1.2386(6) 0.062(3) Uani 1 1 d . U . . .
H31 H 0.441348 1.059933 1.227512 0.074 Uiso 1 1 calc R U . . .
C46 C 0.2796(14) 0.9434(8) 1.3798(7) 0.082(3) Uani 1 1 d . U . . .
C19 C 0.3092(12) 1.5633(7) 1.3250(6) 0.070(3) Uani 1 1 d . U . . .
H19 H 0.293098 1.606996 1.355349 0.084 Uiso 1 1 calc R U . . .
C29 C 0.5857(11) 0.9315(7) 1.2266(7) 0.083(3) Uani 1 1 d . U . . .
H29 H 0.575295 0.879234 1.206221 0.099 Uiso 1 1 calc R U . . .
C3 C 0.2645(16) 1.2221(10) 1.6139(7) 0.094(4) Uani 1 1 d . U . . .
C23 C 0.929(3) 1.0629(17) 1.3857(16) 0.103(8) Uani 0.5 1 d . U P A 1
H23A H 0.880605 1.027905 1.397854 0.154 Uiso 0.5 1 calc R U P A 1
H23B H 0.997754 1.098393 1.424598 0.154 Uiso 0.5 1 calc R U P A 1
H23C H 0.965529 1.035472 1.350052 0.154 Uiso 0.5 1 calc R U P A 1
C24 C 0.909(3) 1.1662(18) 1.3418(16) 0.097(7) Uani 0.5 1 d . U P A 1
H24A H 0.959630 1.143921 1.312054 0.146 Uiso 0.5 1 calc R U P A 1
H24B H 0.963602 1.208235 1.382160 0.146 Uiso 0.5 1 calc R U P A 1
H24C H 0.845209 1.183573 1.319209 0.146 Uiso 0.5 1 calc R U P A 1
C2 C 0.3342(18) 1.1874(10) 1.6539(9) 0.133(6) Uani 1 1 d . U . . .
H2A H 0.317694 1.133768 1.626749 0.199 Uiso 1 1 calc R U . . .
H2B H 0.304621 1.196148 1.693772 0.199 Uiso 1 1 calc R U . . .
H2C H 0.425168 1.209767 1.667090 0.199 Uiso 1 1 calc R U . . .
C22 C 0.804(3) 1.1560(16) 1.4256(16) 0.090(7) Uani 0.5 1 d . U P A 1
H22A H 0.767146 1.194075 1.417791 0.135 Uiso 0.5 1 calc R U P A 1
H22B H 0.880290 1.180097 1.463095 0.135 Uiso 0.5 1 calc R U P A 1
H22C H 0.742600 1.124900 1.435832 0.135 Uiso 0.5 1 calc R U P A 1
C4 C 0.131(2) 1.1735(14) 1.5931(10) 0.198(9) Uani 1 1 d . U . . .
H4A H 0.069728 1.203375 1.591639 0.297 Uiso 1 1 calc R U . . .
H4B H 0.122295 1.153182 1.625336 0.297 Uiso 1 1 calc R U . . .
H4C H 0.115824 1.132627 1.548992 0.297 Uiso 1 1 calc R U . . .
C1 C 0.282(2) 1.2993(11) 1.6644(9) 0.156(6) Uani 1 1 d . U . . .
H1A H 0.349872 1.332593 1.659994 0.233 Uiso 1 1 calc R U . . .
H1B H 0.304338 1.301087 1.708980 0.233 Uiso 1 1 calc R U . . .
H1C H 0.203217 1.314981 1.657470 0.233 Uiso 1 1 calc R U . . .
C23A C 0.956(3) 1.0777(16) 1.3435(16) 0.099(8) Uani 0.5 1 d . U P A 2
H23D H 0.948859 1.028179 1.342412 0.149 Uiso 0.5 1 calc R U P A 2
H23E H 1.033060 1.111916 1.377040 0.149 Uiso 0.5 1 calc R U P A 2
H23F H 0.959211 1.074937 1.299732 0.149 Uiso 0.5 1 calc R U P A 2
C24A C 0.870(3) 1.1893(16) 1.3726(18) 0.100(8) Uani 0.5 1 d . U P A 2
H24D H 0.904183 1.193556 1.337001 0.150 Uiso 0.5 1 calc R U P A 2
H24E H 0.932833 1.219598 1.415574 0.150 Uiso 0.5 1 calc R U P A 2
H24F H 0.792650 1.206935 1.372454 0.150 Uiso 0.5 1 calc R U P A 2
C22A C 0.826(3) 1.1127(18) 1.4275(17) 0.102(8) Uani 0.5 1 d . U P A 2
H22D H 0.745229 1.124999 1.432927 0.152 Uiso 0.5 1 calc R U P A 2
H22E H 0.895566 1.152078 1.462825 0.152 Uiso 0.5 1 calc R U P A 2
H22F H 0.827097 1.065446 1.430139 0.152 Uiso 0.5 1 calc R U P A 2
C43 C 0.344(3) 1.0213(18) 1.3865(17) 0.118(8) Uani 0.5 1 d D U P B 1
H43A H 0.434306 1.025234 1.390450 0.177 Uiso 0.5 1 calc R U P B 1
H43B H 0.332821 1.060218 1.426174 0.177 Uiso 0.5 1 calc R U P B 1
H43C H 0.304875 1.027464 1.347022 0.177 Uiso 0.5 1 calc R U P B 1
C45 C 0.233(3) 0.956(2) 1.4400(15) 0.112(8) Uani 0.5 1 d D U P B 1
H45A H 0.289926 1.000490 1.477962 0.167 Uiso 0.5 1 calc R U P B 1
H45B H 0.231691 0.913055 1.449847 0.167 Uiso 0.5 1 calc R U P B 1
H45C H 0.147771 0.964026 1.431872 0.167 Uiso 0.5 1 calc R U P B 1
C44 C 0.379(3) 0.8979(18) 1.3710(17) 0.111(8) Uani 0.5 1 d . U P B 1
H44A H 0.337198 0.845570 1.341859 0.166 Uiso 0.5 1 calc R U P B 1
H44B H 0.424140 0.902569 1.414472 0.166 Uiso 0.5 1 calc R U P B 1
H44C H 0.439012 0.916452 1.351114 0.166 Uiso 0.5 1 calc R U P B 1
C44A C 0.314(3) 0.8928(15) 1.4171(15) 0.104(7) Uani 0.5 1 d D U P B 2
H44D H 0.239101 0.874659 1.428930 0.156 Uiso 0.5 1 calc R U P B 2
H44E H 0.382856 0.922284 1.457488 0.156 Uiso 0.5 1 calc R U P B 2
H44F H 0.339413 0.850383 1.387554 0.156 Uiso 0.5 1 calc R U P B 2
C45A C 0.236(3) 1.0066(15) 1.4354(15) 0.100(7) Uani 0.5 1 d D U P B 2
H45D H 0.216042 1.043610 1.419542 0.150 Uiso 0.5 1 calc R U P B 2
H45E H 0.303983 1.030978 1.476797 0.150 Uiso 0.5 1 calc R U P B 2
H45F H 0.160248 0.983640 1.443562 0.150 Uiso 0.5 1 calc R U P B 2
C43A C 0.389(3) 0.979(2) 1.3613(17) 0.117(8) Uani 0.5 1 d . U P B 2
H43D H 0.443537 0.944973 1.348752 0.175 Uiso 0.5 1 calc R U P B 2
H43E H 0.438111 1.025460 1.399511 0.175 Uiso 0.5 1 calc R U P B 2
H43F H 0.355248 0.989924 1.323771 0.175 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mo11 O33 1.790(6) . ?
Mo11 O35 1.772(6) . ?
Mo11 O37 1.785(5) . ?
Mo11 O014 1.693(5) . ?
Mo5 Mo8 3.2122(11) . ?
Mo5 O2 1.950(6) . ?
Mo5 O8 1.939(6) . ?
Mo5 O9 2.134(5) . ?
Mo5 O9 2.347(6) 2_588 ?
Mo5 O1 1.742(6) . ?
Mo5 O10 1.700(6) . ?
Mo2 Mo3 3.2132(11) . ?
Mo2 Mo1 3.2151(11) . ?
Mo2 O21 1.945(5) . ?
Mo2 O22 2.129(6) . ?
Mo2 O22 2.363(5) 2_689 ?
Mo2 O15 1.946(6) . ?
Mo2 O14 1.738(6) . ?
Mo2 O25 1.681(6) . ?
Mo12 O34 1.902(6) . ?
Mo12 O38 1.695(6) . ?
Mo12 O32 1.922(6) 2_577 ?
Mo12 O35 2.464(6) 2_577 ?
Mo12 O37 2.395(5) . ?
Mo12 O39 1.685(6) . ?
Mo10 O28 1.921(6) . ?
Mo10 O33 2.385(5) . ?
Mo10 O30 1.698(6) . ?
Mo10 O32 1.906(6) . ?
Mo10 O37 2.399(5) 2_577 ?
Mo10 O31 1.681(6) . ?
Mo3 O21 1.980(6) . ?
Mo3 O22 2.347(5) . ?
Mo3 O15 2.334(6) 2_689 ?
Mo3 O19 1.899(6) . ?
Mo3 O26 1.689(6) . ?
Mo3 O20 1.697(6) . ?
Mo1 O21 2.368(6) 2_689 ?
Mo1 O22 2.343(5) . ?
Mo1 O15 2.008(6) . ?
Mo1 O17 1.888(6) . ?
Mo1 O23 1.686(6) . ?
Mo1 O16 1.706(6) . ?
Mo7 O9 2.423(5) . ?
Mo7 O6 1.930(6) . ?
Mo7 O1 2.286(6) 2_588 ?
Mo7 O4 1.920(6) . ?
Mo7 O5 1.691(6) . ?
Mo7 O13 1.710(6) . ?
Mo8 O2 2.320(6) 2_588 ?
Mo8 O8 1.992(6) . ?
Mo8 O9 2.323(6) . ?
Mo8 O6 1.895(6) . ?
Mo8 O12 1.705(6) . ?
Mo8 O7 1.673(7) . ?
Mo6 O2 1.993(6) . ?
Mo6 O8 2.296(6) 2_588 ?
Mo6 O9 2.354(6) . ?
Mo6 O4 1.867(6) . ?
Mo6 O3 1.680(7) . ?
Mo6 O11 1.714(6) . ?
Mo9 O28 1.917(6) . ?
Mo9 O33 2.434(6) . ?
Mo9 O34 1.898(6) . ?
Mo9 O35 2.484(6) 2_577 ?
Mo9 O29 1.682(6) . ?
Mo9 O27 1.690(7) . ?
Mo4 O22 2.425(6) . ?
Mo4 O14 2.306(6) 2_689 ?
Mo4 O17 1.936(6) . ?
Mo4 O19 1.924(6) . ?
Mo4 O24 1.697(7) . ?
Mo4 O18 1.677(7) . ?
N2 C12 1.339(12) . ?
N2 C14 1.340(11) . ?
N2 C11 1.458(12) . ?
N5 H5 0.8600 . ?
N5 C41 1.351(12) . ?
N5 C42 1.303(12) . ?
N4 C54 1.329(11) . ?
N4 C55 1.350(11) . ?
N4 C53 1.513(12) . ?
N6 C33 1.313(12) . ?
N6 C34 1.344(12) . ?
N6 C32 1.473(12) . ?
N3 H3 0.8600 . ?
N3 C62 1.346(12) . ?
N3 C63 1.341(12) . ?
C37 C38 1.478(12) . ?
C37 C48 1.391(12) . ?
C37 C35 1.386(12) . ?
C26 C25 1.486(15) . ?
C26 C27 1.346(14) . ?
C26 C28 1.367(14) . ?
C52 C50 1.391(13) . ?
C52 C51 1.363(14) . ?
C52 C53 1.483(14) . ?
C57 C59 1.474(12) . ?
C57 C56 1.348(12) . ?
C57 C58 1.393(11) . ?
C59 C60 1.406(12) . ?
C59 C61 1.397(12) . ?
C39 H39 0.9300 . ?
C39 C38 1.378(12) . ?
C39 C42 1.355(13) . ?
C41 H41 0.9300 . ?
C41 C40 1.363(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.354(13) . ?
C13 H13 0.9300 . ?
C13 C16 1.365(12) . ?
C17 C16 1.478(13) . ?
C17 C21 1.409(13) . ?
C17 C18 1.378(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.356(13) . ?
C16 C15 1.405(13) . ?
C40 H40 0.9300 . ?
C40 C38 1.393(12) . ?
C62 H62 0.9300 . ?
C62 C60 1.371(12) . ?
C33 H33 0.9300 . ?
C33 C48 1.373(13) . ?
C10 C9 1.384(14) . ?
C10 C7 1.345(14) . ?
C10 C11 1.504(14) . ?
C60 H60 0.9300 . ?
C54 H54 0.9300 . ?
C54 C56 1.383(12) . ?
C30 C32 1.506(14) . ?
C30 C31 1.338(14) . ?
C30 C29 1.360(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.357(15) . ?
C8 C5 1.394(14) . ?
C61 H61 0.9300 . ?
C61 C63 1.357(13) . ?
C48 H48 0.9300 . ?
C56 H56 0.9300 . ?
C9 H9 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.361(14) . ?
C58 H58 0.9300 . ?
C58 C55 1.378(12) . ?
C15 H15 0.9300 . ?
C63 H63 0.9300 . ?
N1 H1 0.8600 . ?
N1 C20 1.324(14) . ?
N1 C19 1.339(14) . ?
C35 H35 0.9300 . ?
C35 C34 1.361(13) . ?
C5 C6 1.358(15) . ?
C5 C3 1.487(17) . ?
C42 H42 0.9300 . ?
C34 H34 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.382(15) . ?
C50 H50 0.9300 . ?
C50 C49 1.402(15) . ?
C47 C49 1.390(14) . ?
C47 C36 1.365(14) . ?
C47 C46 1.509(17) . ?
C55 H55 0.9300 . ?
C7 H7 0.9300 . ?
C51 H51 0.9300 . ?
C51 C36 1.380(15) . ?
C49 H49 0.9300 . ?
C25 C23 1.54(3) . ?
C25 C24 1.55(3) . ?
C25 C22 1.55(3) . ?
C25 C23A 1.51(3) . ?
C25 C24A 1.54(3) . ?
C25 C22A 1.47(4) . ?
C27 H27 0.9300 . ?
C27 C31 1.411(15) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C20 H20 0.9300 . ?
C36 H36 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C19 1.359(15) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C29 1.403(15) . ?
C31 H31 0.9300 . ?
C46 C43 1.53(3) . ?
C46 C45 1.46(3) . ?
C46 C44 1.50(3) . ?
C46 C44A 1.57(3) . ?
C46 C45A 1.59(3) . ?
C46 C43A 1.50(4) . ?
C19 H19 0.9300 . ?
C29 H29 0.9300 . ?
C3 C2 1.49(2) . ?
C3 C4 1.49(2) . ?
C3 C1 1.45(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?

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
O35 Mo11 O33 109.0(3) . . ?
O35 Mo11 O37 109.1(3) . . ?
O37 Mo11 O33 110.6(3) . . ?
O014 Mo11 O33 110.0(3) . . ?
O014 Mo11 O35 109.7(3) . . ?
O014 Mo11 O37 108.3(3) . . ?
O2 Mo5 Mo8 124.65(17) . . ?
O2 Mo5 O9 78.4(2) . . ?
O2 Mo5 O9 77.7(2) . 2_588 ?
O8 Mo5 Mo8 35.76(17) . . ?
O8 Mo5 O2 149.7(2) . . ?
O8 Mo5 O9 78.4(2) . . ?
O8 Mo5 O9 77.7(2) . 2_588 ?
O9 Mo5 Mo8 46.26(15) . . ?
O9 Mo5 Mo8 85.64(14) 2_588 . ?
O9 Mo5 O9 75.1(2) . 2_588 ?
O1 Mo5 Mo8 132.1(2) . . ?
O1 Mo5 O2 97.0(3) . . ?
O1 Mo5 O8 96.3(3) . . ?
O1 Mo5 O9 156.2(2) . . ?
O1 Mo5 O9 81.1(2) . 2_588 ?
O10 Mo5 Mo8 91.3(2) . . ?
O10 Mo5 O2 99.7(3) . . ?
O10 Mo5 O8 102.9(3) . . ?
O10 Mo5 O9 173.7(3) . 2_588 ?
O10 Mo5 O9 98.8(3) . . ?
O10 Mo5 O1 105.0(3) . . ?
Mo3 Mo2 Mo1 92.35(3) . . ?
O21 Mo2 Mo3 35.42(18) . . ?
O21 Mo2 Mo1 125.54(17) . . ?
O21 Mo2 O22 78.8(2) . . ?
O21 Mo2 O22 78.0(2) . 2_689 ?
O21 Mo2 O15 150.5(2) . . ?
O22 Mo2 Mo3 46.90(15) . . ?
O22 Mo2 Mo3 86.07(14) 2_689 . ?
O22 Mo2 Mo1 46.75(14) . . ?
O22 Mo2 Mo1 86.54(14) 2_689 . ?
O22 Mo2 O22 75.8(2) . 2_689 ?
O15 Mo2 Mo3 126.02(17) . . ?
O15 Mo2 Mo1 36.26(18) . . ?
O15 Mo2 O22 79.1(2) . . ?
O15 Mo2 O22 77.8(2) . 2_689 ?
O14 Mo2 Mo3 132.02(19) . . ?
O14 Mo2 Mo1 132.5(2) . . ?
O14 Mo2 O21 96.6(3) . . ?
O14 Mo2 O22 81.5(2) . 2_689 ?
O14 Mo2 O22 157.3(2) . . ?
O14 Mo2 O15 96.2(3) . . ?
O25 Mo2 Mo3 90.6(2) . . ?
O25 Mo2 Mo1 88.5(2) . . ?
O25 Mo2 O21 102.1(3) . . ?
O25 Mo2 O22 98.2(3) . . ?
O25 Mo2 O22 173.9(3) . 2_689 ?
O25 Mo2 O15 100.2(3) . . ?
O25 Mo2 O14 104.5(3) . . ?
O34 Mo12 O32 143.3(3) . 2_577 ?
O34 Mo12 O35 71.8(2) . 2_577 ?
O34 Mo12 O37 79.1(2) . . ?
O38 Mo12 O34 100.8(3) . . ?
O38 Mo12 O32 101.9(3) . 2_577 ?
O38 Mo12 O35 164.1(3) . 2_577 ?
O38 Mo12 O37 89.5(2) . . ?
O32 Mo12 O35 78.6(2) 2_577 2_577 ?
O32 Mo12 O37 72.6(2) 2_577 . ?
O37 Mo12 O35 75.44(19) . 2_577 ?
O39 Mo12 O34 102.9(3) . . ?
O39 Mo12 O38 105.0(3) . . ?
O39 Mo12 O32 98.6(3) . 2_577 ?
O39 Mo12 O35 90.5(3) . 2_577 ?
O39 Mo12 O37 164.5(3) . . ?
O28 Mo10 O33 72.7(2) . . ?
O28 Mo10 O37 80.1(2) . 2_577 ?
O33 Mo10 O37 75.97(19) . 2_577 ?
O30 Mo10 O28 99.0(3) . . ?
O30 Mo10 O33 164.5(2) . . ?
O30 Mo10 O32 102.1(3) . . ?
O30 Mo10 O37 89.8(2) . 2_577 ?
O32 Mo10 O28 145.3(2) . . ?
O32 Mo10 O33 80.0(2) . . ?
O32 Mo10 O37 72.8(2) . 2_577 ?
O31 Mo10 O28 101.0(3) . . ?
O31 Mo10 O33 90.9(3) . . ?
O31 Mo10 O30 103.7(3) . . ?
O31 Mo10 O32 100.4(3) . . ?
O31 Mo10 O37 166.0(3) . 2_577 ?
O21 Mo3 Mo2 34.71(16) . . ?
O21 Mo3 O22 73.0(2) . . ?
O21 Mo3 O15 72.2(2) . 2_689 ?
O22 Mo3 Mo2 41.49(14) . . ?
O15 Mo3 Mo2 78.84(13) 2_689 . ?
O15 Mo3 O22 71.20(19) 2_689 . ?
O19 Mo3 Mo2 118.78(18) . . ?
O19 Mo3 O21 145.3(2) . . ?
O19 Mo3 O22 77.3(2) . . ?
O19 Mo3 O15 81.8(2) . 2_689 ?
O26 Mo3 Mo2 85.5(2) . . ?
O26 Mo3 O21 98.0(3) . . ?
O26 Mo3 O22 93.3(2) . . ?
O26 Mo3 O15 163.4(3) . 2_689 ?
O26 Mo3 O19 101.2(3) . . ?
O26 Mo3 O20 104.8(3) . . ?
O20 Mo3 Mo2 135.0(3) . . ?
O20 Mo3 O21 100.3(3) . . ?
O20 Mo3 O22 161.5(3) . . ?
O20 Mo3 O15 90.3(3) . 2_689 ?
O20 Mo3 O19 102.3(3) . . ?
O21 Mo1 Mo2 78.24(14) 2_689 . ?
O22 Mo1 Mo2 41.45(14) . . ?
O22 Mo1 O21 70.81(18) . 2_689 ?
O15 Mo1 Mo2 34.96(16) . . ?
O15 Mo1 O21 70.9(2) . 2_689 ?
O15 Mo1 O22 72.9(2) . . ?
O17 Mo1 Mo2 118.33(18) . . ?
O17 Mo1 O21 83.7(2) . 2_689 ?
O17 Mo1 O22 76.9(2) . . ?
O17 Mo1 O15 145.5(2) . . ?
O23 Mo1 Mo2 85.2(2) . . ?
O23 Mo1 O21 163.3(3) . 2_689 ?
O23 Mo1 O22 95.4(2) . . ?
O23 Mo1 O15 96.4(3) . . ?
O23 Mo1 O17 102.8(3) . . ?
O23 Mo1 O16 105.1(3) . . ?
O16 Mo1 Mo2 135.8(2) . . ?
O16 Mo1 O21 88.4(3) . 2_689 ?
O16 Mo1 O22 159.2(3) . . ?
O16 Mo1 O15 100.9(3) . . ?
O16 Mo1 O17 101.4(3) . . ?
O6 Mo7 O9 74.6(2) . . ?
O6 Mo7 O1 76.7(2) . 2_588 ?
O1 Mo7 O9 69.8(2) 2_588 . ?
O4 Mo7 O9 74.7(2) . . ?
O4 Mo7 O6 144.9(2) . . ?
O4 Mo7 O1 77.0(2) . 2_588 ?
O5 Mo7 O9 163.7(3) . . ?
O5 Mo7 O6 101.2(3) . . ?
O5 Mo7 O1 93.9(3) . 2_588 ?
O5 Mo7 O4 103.5(3) . . ?
O5 Mo7 O13 105.1(3) . . ?
O13 Mo7 O9 91.2(2) . . ?
O13 Mo7 O6 97.6(3) . . ?
O13 Mo7 O1 161.0(3) . 2_588 ?
O13 Mo7 O4 99.7(3) . . ?
O2 Mo8 Mo5 78.81(14) 2_588 . ?
O2 Mo8 O9 71.5(2) 2_588 . ?
O8 Mo8 Mo5 34.67(16) . . ?
O8 Mo8 O2 71.6(2) . 2_588 ?
O8 Mo8 O9 73.0(2) . . ?
O9 Mo8 Mo5 41.59(14) . . ?
O6 Mo8 Mo5 119.31(18) . . ?
O6 Mo8 O2 83.3(2) . 2_588 ?
O6 Mo8 O8 146.1(2) . . ?
O6 Mo8 O9 77.7(2) . . ?
O12 Mo8 Mo5 85.8(2) . . ?
O12 Mo8 O2 164.3(2) . 2_588 ?
O12 Mo8 O8 97.4(3) . . ?
O12 Mo8 O9 94.9(3) . . ?
O12 Mo8 O6 101.7(3) . . ?
O7 Mo8 Mo5 136.4(2) . . ?
O7 Mo8 O2 88.2(3) . 2_588 ?
O7 Mo8 O8 101.8(3) . . ?
O7 Mo8 O9 159.6(3) . . ?
O7 Mo8 O6 99.8(3) . . ?
O7 Mo8 O12 105.4(3) . . ?
O2 Mo6 O8 72.2(2) . 2_588 ?
O2 Mo6 O9 72.4(2) . . ?
O8 Mo6 O9 71.2(2) 2_588 . ?
O4 Mo6 O2 146.2(2) . . ?
O4 Mo6 O8 84.2(2) . 2_588 ?
O4 Mo6 O9 77.3(2) . . ?
O3 Mo6 O2 100.5(3) . . ?
O3 Mo6 O8 91.3(3) . 2_588 ?
O3 Mo6 O9 162.4(3) . . ?
O3 Mo6 O4 103.9(3) . . ?
O3 Mo6 O11 105.7(3) . . ?
O11 Mo6 O2 94.6(3) . . ?
O11 Mo6 O8 160.3(3) . 2_588 ?
O11 Mo6 O9 91.1(3) . . ?
O11 Mo6 O4 100.8(3) . . ?
O28 Mo9 O33 71.6(2) . . ?
O28 Mo9 O35 78.6(2) . 2_577 ?
O33 Mo9 O35 76.8(2) . 2_577 ?
O34 Mo9 O28 142.4(3) . . ?
O34 Mo9 O33 79.8(2) . . ?
O34 Mo9 O35 71.4(2) . 2_577 ?
O29 Mo9 O28 102.6(3) . . ?
O29 Mo9 O33 90.2(3) . . ?
O29 Mo9 O34 101.4(3) . . ?
O29 Mo9 O35 166.0(3) . 2_577 ?
O29 Mo9 O27 104.7(4) . . ?
O27 Mo9 O28 98.3(3) . . ?
O27 Mo9 O33 163.7(3) . . ?
O27 Mo9 O34 103.2(3) . . ?
O27 Mo9 O35 88.8(3) . 2_577 ?
O14 Mo4 O22 70.12(19) 2_689 . ?
O17 Mo4 O22 74.0(2) . . ?
O17 Mo4 O14 78.2(2) . 2_689 ?
O19 Mo4 O22 74.9(2) . . ?
O19 Mo4 O14 77.3(2) . 2_689 ?
O19 Mo4 O17 145.5(3) . . ?
O24 Mo4 O22 94.8(3) . . ?
O24 Mo4 O14 164.9(3) . 2_689 ?
O24 Mo4 O17 99.3(3) . . ?
O24 Mo4 O19 98.0(3) . . ?
O18 Mo4 O22 159.8(3) . . ?
O18 Mo4 O14 89.7(3) . 2_689 ?
O18 Mo4 O17 102.3(3) . . ?
O18 Mo4 O19 101.5(3) . . ?
O18 Mo4 O24 105.4(4) . . ?
Mo5 O2 Mo8 110.3(3) . 2_588 ?
Mo5 O2 Mo6 110.5(3) . . ?
Mo6 O2 Mo8 102.7(2) . 2_588 ?
Mo5 O8 Mo8 109.6(3) . . ?
Mo5 O8 Mo6 111.6(2) . 2_588 ?
Mo8 O8 Mo6 103.6(2) . 2_588 ?
Mo9 O28 Mo10 122.9(3) . . ?
Mo5 O9 Mo5 104.9(2) . 2_588 ?
Mo5 O9 Mo7 92.36(19) 2_588 . ?
Mo5 O9 Mo7 162.7(3) . . ?
Mo5 O9 Mo8 92.1(2) . . ?
Mo5 O9 Mo6 96.5(2) 2_588 . ?
Mo5 O9 Mo6 92.3(2) . . ?
Mo8 O9 Mo5 97.5(2) . 2_588 ?
Mo8 O9 Mo7 85.89(18) . . ?
Mo8 O9 Mo6 163.7(3) . . ?
Mo6 O9 Mo7 85.19(18) . . ?
Mo11 O33 Mo10 131.3(3) . . ?
Mo11 O33 Mo9 128.3(3) . . ?
Mo10 O33 Mo9 88.78(19) . . ?
Mo2 O21 Mo3 109.9(3) . . ?
Mo2 O21 Mo1 110.5(2) . 2_689 ?
Mo3 O21 Mo1 103.4(2) . 2_689 ?
Mo8 O6 Mo7 115.5(3) . . ?
Mo2 O22 Mo2 104.2(2) . 2_689 ?
Mo2 O22 Mo3 91.61(19) . . ?
Mo2 O22 Mo1 91.8(2) . . ?
Mo2 O22 Mo4 163.7(3) . . ?
Mo2 O22 Mo4 92.10(18) 2_689 . ?
Mo3 O22 Mo2 97.39(19) . 2_689 ?
Mo3 O22 Mo4 85.51(19) . . ?
Mo1 O22 Mo2 98.05(19) . 2_689 ?
Mo1 O22 Mo3 162.9(3) . . ?
Mo1 O22 Mo4 86.52(18) . . ?
Mo2 O15 Mo3 111.2(2) . 2_689 ?
Mo2 O15 Mo1 108.8(3) . . ?
Mo1 O15 Mo3 103.7(2) . 2_689 ?
Mo9 O34 Mo12 126.1(3) . . ?
Mo5 O1 Mo7 116.8(3) . 2_588 ?
Mo6 O4 Mo7 117.3(3) . . ?
Mo2 O14 Mo4 116.2(3) . 2_689 ?
Mo10 O32 Mo12 121.5(3) . 2_577 ?
Mo11 O35 Mo12 130.1(3) . 2_577 ?
Mo11 O35 Mo9 129.8(3) . 2_577 ?
Mo12 O35 Mo9 86.43(19) 2_577 2_577 ?
Mo1 O17 Mo4 117.4(3) . . ?
Mo11 O37 Mo12 131.1(3) . . ?
Mo11 O37 Mo10 131.9(3) . 2_577 ?
Mo12 O37 Mo10 88.34(17) . 2_577 ?
Mo3 O19 Mo4 115.9(3) . . ?
C12 N2 C14 119.9(9) . . ?
C12 N2 C11 119.4(8) . . ?
C14 N2 C11 120.7(9) . . ?
C41 N5 H5 119.2 . . ?
C42 N5 H5 119.2 . . ?
C42 N5 C41 121.7(9) . . ?
C54 N4 C55 120.9(8) . . ?
C54 N4 C53 119.4(8) . . ?
C55 N4 C53 119.7(8) . . ?
C33 N6 C34 120.1(9) . . ?
C33 N6 C32 120.2(9) . . ?
C34 N6 C32 119.6(9) . . ?
C62 N3 H3 119.4 . . ?
C63 N3 H3 119.4 . . ?
C63 N3 C62 121.3(9) . . ?
C48 C37 C38 121.7(8) . . ?
C35 C37 C38 120.8(8) . . ?
C35 C37 C48 117.4(9) . . ?
C27 C26 C25 121.5(10) . . ?
C27 C26 C28 115.7(10) . . ?
C28 C26 C25 122.8(10) . . ?
C50 C52 C53 121.3(9) . . ?
C51 C52 C50 118.8(10) . . ?
C51 C52 C53 119.8(10) . . ?
C56 C57 C59 120.3(8) . . ?
C56 C57 C58 118.8(8) . . ?
C58 C57 C59 120.9(8) . . ?
C60 C59 C57 119.2(8) . . ?
C61 C59 C57 121.6(8) . . ?
C61 C59 C60 119.1(9) . . ?
C38 C39 H39 119.5 . . ?
C42 C39 H39 119.5 . . ?
C42 C39 C38 121.0(9) . . ?
N5 C41 H41 119.9 . . ?
N5 C41 C40 120.2(9) . . ?
C40 C41 H41 119.9 . . ?
N2 C12 H12 119.6 . . ?
N2 C12 C13 120.8(9) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C16 120.9(10) . . ?
C16 C13 H13 119.6 . . ?
C21 C17 C16 122.9(9) . . ?
C18 C17 C16 120.2(9) . . ?
C18 C17 C21 116.9(10) . . ?
N2 C14 H14 119.2 . . ?
N2 C14 C15 121.5(10) . . ?
C15 C14 H14 119.2 . . ?
C13 C16 C17 121.4(9) . . ?
C13 C16 C15 117.8(9) . . ?
C15 C16 C17 120.7(9) . . ?
C41 C40 H40 120.4 . . ?
C41 C40 C38 119.3(9) . . ?
C38 C40 H40 120.4 . . ?
N3 C62 H62 119.6 . . ?
N3 C62 C60 120.8(9) . . ?
C60 C62 H62 119.6 . . ?
N6 C33 H33 119.3 . . ?
N6 C33 C48 121.4(10) . . ?
C48 C33 H33 119.3 . . ?
C9 C10 C11 119.8(10) . . ?
C7 C10 C9 118.2(11) . . ?
C7 C10 C11 122.0(10) . . ?
C59 C60 H60 120.8 . . ?
C62 C60 C59 118.5(9) . . ?
C62 C60 H60 120.8 . . ?
N4 C54 H54 120.6 . . ?
N4 C54 C56 118.9(8) . . ?
C56 C54 H54 120.6 . . ?
C39 C38 C37 121.4(8) . . ?
C39 C38 C40 117.5(9) . . ?
C40 C38 C37 121.1(8) . . ?
C31 C30 C32 121.0(10) . . ?
C31 C30 C29 119.3(10) . . ?
C29 C30 C32 119.7(10) . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C5 119.6(11) . . ?
C5 C8 H8 120.2 . . ?
C59 C61 H61 120.4 . . ?
C63 C61 C59 119.2(9) . . ?
C63 C61 H61 120.4 . . ?
C37 C48 H48 120.1 . . ?
C33 C48 C37 119.9(9) . . ?
C33 C48 H48 120.1 . . ?
C57 C56 C54 121.9(9) . . ?
C57 C56 H56 119.1 . . ?
C54 C56 H56 119.1 . . ?
C10 C9 H9 118.9 . . ?
C8 C9 C10 122.1(10) . . ?
C8 C9 H9 118.9 . . ?
C17 C21 H21 119.9 . . ?
C20 C21 C17 120.3(10) . . ?
C20 C21 H21 119.9 . . ?
C57 C58 H58 121.0 . . ?
C55 C58 C57 118.0(8) . . ?
C55 C58 H58 121.0 . . ?
C14 C15 C16 119.1(9) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N3 C63 C61 121.1(9) . . ?
N3 C63 H63 119.5 . . ?
C61 C63 H63 119.5 . . ?
C20 N1 H1 117.9 . . ?
C20 N1 C19 124.1(11) . . ?
C19 N1 H1 117.9 . . ?
C37 C35 H35 120.2 . . ?
C34 C35 C37 119.7(10) . . ?
C34 C35 H35 120.2 . . ?
C8 C5 C3 119.3(12) . . ?
C6 C5 C8 117.5(11) . . ?
C6 C5 C3 123.1(12) . . ?
N5 C42 C39 120.3(9) . . ?
N5 C42 H42 119.8 . . ?
C39 C42 H42 119.8 . . ?
N6 C34 C35 121.5(10) . . ?
N6 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.3(11) . . ?
C7 C6 H6 118.8 . . ?
C52 C50 H50 120.1 . . ?
C52 C50 C49 119.8(10) . . ?
C49 C50 H50 120.1 . . ?
C49 C47 C46 121.0(11) . . ?
C36 C47 C49 115.1(11) . . ?
C36 C47 C46 123.7(11) . . ?
N4 C55 C58 121.4(8) . . ?
N4 C55 H55 119.3 . . ?
C58 C55 H55 119.3 . . ?
C10 C7 C6 120.0(11) . . ?
C10 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C52 C51 H51 120.3 . . ?
C52 C51 C36 119.5(10) . . ?
C36 C51 H51 120.3 . . ?
C50 C49 H49 119.0 . . ?
C47 C49 C50 122.0(10) . . ?
C47 C49 H49 119.0 . . ?
C26 C25 C23 114.0(14) . . ?
C26 C25 C24 111.4(16) . . ?
C26 C25 C22 109.6(15) . . ?
C26 C25 C23A 109.9(14) . . ?
C26 C25 C24A 115.8(16) . . ?
C23 C25 C24 114(2) . . ?
C23 C25 C22 104(2) . . ?
C24 C25 C22 102.1(18) . . ?
C23A C25 C24A 105.4(19) . . ?
C22A C25 C26 109.6(15) . . ?
C22A C25 C23A 114(2) . . ?
C22A C25 C24A 102(2) . . ?
C26 C27 H27 118.6 . . ?
C26 C27 C31 122.8(11) . . ?
C31 C27 H27 118.6 . . ?
N4 C53 H53A 109.3 . . ?
N4 C53 H53B 109.3 . . ?
C52 C53 N4 111.8(8) . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
C21 C20 H20 120.5 . . ?
N1 C20 C21 118.9(10) . . ?
N1 C20 H20 120.5 . . ?
C47 C36 C51 124.7(10) . . ?
C47 C36 H36 117.6 . . ?
C51 C36 H36 117.6 . . ?
N2 C11 C10 115.8(9) . . ?
N2 C11 H11A 108.3 . . ?
N2 C11 H11B 108.3 . . ?
C10 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.8(10) . . ?
C19 C18 H18 119.1 . . ?
N6 C32 C30 114.5(8) . . ?
N6 C32 H32A 108.6 . . ?
N6 C32 H32B 108.6 . . ?
C30 C32 H32A 108.6 . . ?
C30 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C26 C28 H28 118.7 . . ?
C26 C28 C29 122.6(11) . . ?
C29 C28 H28 118.7 . . ?
C30 C31 C27 119.9(10) . . ?
C30 C31 H31 120.0 . . ?
C27 C31 H31 120.0 . . ?
C47 C46 C43 112.1(16) . . ?
C47 C46 C44A 112.4(15) . . ?
C47 C46 C45A 108.4(15) . . ?
C45 C46 C47 109.0(17) . . ?
C45 C46 C43 106.9(18) . . ?
C45 C46 C44 116(2) . . ?
C44 C46 C47 107.0(15) . . ?
C44 C46 C43 106(2) . . ?
C44A C46 C45A 101.0(16) . . ?
C43A C46 C47 108.9(17) . . ?
C43A C46 C44A 116(2) . . ?
C43A C46 C45A 110(2) . . ?
N1 C19 C18 117.9(12) . . ?
N1 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C30 C29 C28 119.5(11) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C5 C3 C2 114.8(14) . . ?
C5 C3 C4 111.9(13) . . ?
C2 C3 C4 99.7(16) . . ?
C1 C3 C5 112.7(14) . . ?
C1 C3 C2 102.7(14) . . ?
C1 C3 C4 114.0(18) . . ?
C25 C23 H23A 109.5 . . ?
C25 C23 H23B 109.5 . . ?
C25 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C25 C22 H22A 109.5 . . ?
C25 C22 H22B 109.5 . . ?
C25 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C25 C23A H23D 109.5 . . ?
C25 C23A H23E 109.5 . . ?
C25 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C25 C24A H24D 109.5 . . ?
C25 C24A H24E 109.5 . . ?
C25 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C25 C22A H22D 109.5 . . ?
C25 C22A H22E 109.5 . . ?
C25 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C46 C43 H43A 109.5 . . ?
C46 C43 H43B 109.5 . . ?
C46 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C44 H44A 109.5 . . ?
C46 C44 H44B 109.5 . . ?
C46 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C44A H44D 109.5 . . ?
C46 C44A H44E 109.5 . . ?
C46 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C46 C45A H45D 109.5 . . ?
C46 C45A H45E 109.5 . . ?
C46 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C46 C43A H43D 109.5 . . ?
C46 C43A H43E 109.5 . . ?
C46 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo5 Mo8 O6 Mo7 -22.1(4) . . . . ?
Mo2 Mo3 O19 Mo4 23.0(4) . . . . ?
Mo2 Mo1 O17 Mo4 -19.4(4) . . . . ?
Mo3 Mo2 O14 Mo4 -77.7(3) . . . 2_689 ?
Mo1 Mo2 O14 Mo4 76.5(3) . . . 2_689 ?
Mo8 Mo5 O1 Mo7 75.7(3) . . . 2_588 ?
O2 Mo5 O1 Mo7 -76.4(3) . . . 2_588 ?
O2 Mo8 O6 Mo7 -95.3(3) 2_588 . . . ?
O2 Mo6 O4 Mo7 48.4(6) . . . . ?
O8 Mo5 O1 Mo7 76.4(3) . . . 2_588 ?
O8 Mo8 O6 Mo7 -53.2(6) . . . . ?
O8 Mo6 O4 Mo7 93.6(3) 2_588 . . . ?
O28 Mo9 O34 Mo12 -59.1(6) . . . . ?
O9 Mo5 O1 Mo7 -0.1(3) 2_588 . . 2_588 ?
O9 Mo5 O1 Mo7 0.8(8) . . . 2_588 ?
O9 Mo8 O6 Mo7 -22.8(3) . . . . ?
O9 Mo6 O4 Mo7 21.6(3) . . . . ?
O33 Mo11 O35 Mo12 1.6(5) . . . 2_577 ?
O33 Mo11 O35 Mo9 -125.1(4) . . . 2_577 ?
O33 Mo11 O37 Mo12 -10.1(4) . . . . ?
O33 Mo11 O37 Mo10 126.9(4) . . . 2_577 ?
O33 Mo9 O34 Mo12 -99.7(4) . . . . ?
O21 Mo2 O14 Mo4 -77.6(3) . . . 2_689 ?
O21 Mo3 O19 Mo4 54.3(6) . . . . ?
O21 Mo1 O17 Mo4 -92.4(3) 2_689 . . . ?
O22 Mo2 O14 Mo4 -0.9(8) . . . 2_689 ?
O22 Mo2 O14 Mo4 -0.9(3) 2_689 . . 2_689 ?
O22 Mo3 O19 Mo4 22.9(3) . . . . ?
O22 Mo1 O17 Mo4 -20.7(3) . . . . ?
O15 Mo2 O14 Mo4 75.8(3) . . . 2_689 ?
O15 Mo3 O19 Mo4 95.4(3) 2_689 . . . ?
O15 Mo1 O17 Mo4 -50.2(6) . . . . ?
O35 Mo11 O33 Mo10 -2.4(5) . . . . ?
O35 Mo11 O33 Mo9 128.6(3) . . . . ?
O35 Mo11 O37 Mo12 -130.0(3) . . . . ?
O35 Mo11 O37 Mo10 7.0(4) . . . 2_577 ?
O35 Mo9 O34 Mo12 -20.3(3) 2_577 . . . ?
O12 Mo8 O6 Mo7 69.7(4) . . . . ?
O37 Mo11 O33 Mo10 -122.4(4) . . . . ?
O37 Mo11 O33 Mo9 8.6(4) . . . . ?
O37 Mo11 O35 Mo12 122.5(4) . . . 2_577 ?
O37 Mo11 O35 Mo9 -4.2(4) . . . 2_577 ?
O23 Mo1 O17 Mo4 71.9(4) . . . . ?
O7 Mo8 O6 Mo7 177.8(3) . . . . ?
O3 Mo6 O4 Mo7 -176.5(3) . . . . ?
O014 Mo11 O33 Mo10 117.9(4) . . . . ?
O014 Mo11 O33 Mo9 -111.1(4) . . . . ?
O014 Mo11 O35 Mo12 -119.0(4) . . . 2_577 ?
O014 Mo11 O35 Mo9 114.4(4) . . . 2_577 ?
O014 Mo11 O37 Mo12 110.6(4) . . . . ?
O014 Mo11 O37 Mo10 -112.4(4) . . . 2_577 ?
O25 Mo2 O14 Mo4 178.0(3) . . . 2_689 ?
O10 Mo5 O1 Mo7 -178.4(3) . . . 2_588 ?
O29 Mo9 O34 Mo12 172.2(4) . . . . ?
O11 Mo6 O4 Mo7 -67.1(4) . . . . ?
O26 Mo3 O19 Mo4 -68.0(4) . . . . ?
O16 Mo1 O17 Mo4 -179.5(3) . . . . ?
O27 Mo9 O34 Mo12 63.9(5) . . . . ?
N2 C12 C13 C16 -0.1(14) . . . . ?
N2 C14 C15 C16 0.4(15) . . . . ?
N5 C41 C40 C38 -0.1(14) . . . . ?
N4 C54 C56 C57 0.0(13) . . . . ?
N6 C33 C48 C37 -2.3(14) . . . . ?
O20 Mo3 O19 Mo4 -176.0(3) . . . . ?
N3 C62 C60 C59 1.3(14) . . . . ?
C37 C35 C34 N6 -1.1(14) . . . . ?
C26 C27 C31 C30 -4(2) . . . . ?
C26 C28 C29 C30 0(2) . . . . ?
C52 C50 C49 C47 1.4(18) . . . . ?
C52 C51 C36 C47 -1.8(19) . . . . ?
C57 C59 C60 C62 -177.5(8) . . . . ?
C57 C59 C61 C63 177.0(9) . . . . ?
C57 C58 C55 N4 0.7(14) . . . . ?
C59 C57 C56 C54 -177.5(8) . . . . ?
C59 C57 C58 C55 177.1(8) . . . . ?
C59 C61 C63 N3 -0.3(15) . . . . ?
C41 N5 C42 C39 -0.8(14) . . . . ?
C41 C40 C38 C37 -178.1(8) . . . . ?
C41 C40 C38 C39 -0.4(13) . . . . ?
C12 N2 C14 C15 0.7(14) . . . . ?
C12 N2 C11 C10 31.3(13) . . . . ?
C12 C13 C16 C17 -179.3(9) . . . . ?
C12 C13 C16 C15 1.2(13) . . . . ?
C13 C16 C15 C14 -1.4(14) . . . . ?
C17 C16 C15 C14 179.2(9) . . . . ?
C17 C21 C20 N1 -1.2(16) . . . . ?
C17 C18 C19 N1 1.3(18) . . . . ?
C14 N2 C12 C13 -0.9(14) . . . . ?
C14 N2 C11 C10 -149.6(9) . . . . ?
C16 C17 C21 C20 -176.4(9) . . . . ?
C16 C17 C18 C19 176.4(10) . . . . ?
C62 N3 C63 C61 1.3(15) . . . . ?
C33 N6 C34 C35 -1.0(14) . . . . ?
C33 N6 C32 C30 -63.8(13) . . . . ?
C60 C59 C61 C63 -0.1(14) . . . . ?
C54 N4 C55 C58 2.1(13) . . . . ?
C54 N4 C53 C52 -133.0(9) . . . . ?
C38 C37 C48 C33 178.2(8) . . . . ?
C38 C37 C35 C34 -176.6(8) . . . . ?
C38 C39 C42 N5 0.3(14) . . . . ?
C8 C5 C6 C7 -1.7(18) . . . . ?
C8 C5 C3 C2 154.3(14) . . . . ?
C8 C5 C3 C4 42(2) . . . . ?
C8 C5 C3 C1 -88.5(18) . . . . ?
C61 C59 C60 C62 -0.4(13) . . . . ?
C48 C37 C38 C39 154.0(8) . . . . ?
C48 C37 C38 C40 -28.4(12) . . . . ?
C48 C37 C35 C34 1.4(13) . . . . ?
C56 C57 C59 C60 31.8(12) . . . . ?
C56 C57 C59 C61 -145.3(9) . . . . ?
C56 C57 C58 C55 -3.0(13) . . . . ?
C9 C10 C7 C6 3.0(16) . . . . ?
C9 C10 C11 N2 51.9(14) . . . . ?
C9 C8 C5 C6 2.0(17) . . . . ?
C9 C8 C5 C3 -179.5(12) . . . . ?
C21 C17 C16 C13 162.2(9) . . . . ?
C21 C17 C16 C15 -18.4(14) . . . . ?
C21 C17 C18 C19 -2.0(16) . . . . ?
C58 C57 C59 C60 -148.4(8) . . . . ?
C58 C57 C59 C61 34.6(13) . . . . ?
C58 C57 C56 C54 2.7(13) . . . . ?
C63 N3 C62 C60 -1.8(15) . . . . ?
C35 C37 C38 C39 -28.1(12) . . . . ?
C35 C37 C38 C40 149.5(9) . . . . ?
C35 C37 C48 C33 0.2(12) . . . . ?
C5 C8 C9 C10 0.2(17) . . . . ?
C5 C6 C7 C10 -0.8(18) . . . . ?
C42 N5 C41 C40 0.7(15) . . . . ?
C42 C39 C38 C37 177.9(8) . . . . ?
C42 C39 C38 C40 0.2(13) . . . . ?
C34 N6 C33 C48 2.7(13) . . . . ?
C34 N6 C32 C30 121.0(10) . . . . ?
C6 C5 C3 C2 -27(2) . . . . ?
C6 C5 C3 C4 -140.0(17) . . . . ?
C6 C5 C3 C1 89.9(18) . . . . ?
C50 C52 C51 C36 1.2(16) . . . . ?
C50 C52 C53 N4 78.6(12) . . . . ?
C55 N4 C54 C56 -2.4(12) . . . . ?
C55 N4 C53 C52 48.3(12) . . . . ?
C7 C10 C9 C8 -2.8(17) . . . . ?
C7 C10 C11 N2 -126.2(11) . . . . ?
C51 C52 C50 C49 -1.1(16) . . . . ?
C51 C52 C53 N4 -101.6(11) . . . . ?
C49 C47 C36 C51 2.0(18) . . . . ?
C49 C47 C46 C43 -3(2) . . . . ?
C49 C47 C46 C45 115(2) . . . . ?
C49 C47 C46 C44 -120(2) . . . . ?
C49 C47 C46 C44A -176.2(17) . . . . ?
C49 C47 C46 C45A 73(2) . . . . ?
C49 C47 C46 C43A -47(2) . . . . ?
C25 C26 C27 C31 -175.8(12) . . . . ?
C25 C26 C28 C29 177.5(13) . . . . ?
C27 C26 C25 C23 171.4(18) . . . . ?
C27 C26 C25 C24 -57(2) . . . . ?
C27 C26 C25 C22 55(2) . . . . ?
C27 C26 C25 C23A -140.6(19) . . . . ?
C27 C26 C25 C24A -21(2) . . . . ?
C27 C26 C25 C22A 93(2) . . . . ?
C27 C26 C28 C29 -3(2) . . . . ?
C53 N4 C54 C56 179.0(8) . . . . ?
C53 N4 C55 C58 -179.3(8) . . . . ?
C53 C52 C50 C49 178.7(10) . . . . ?
C53 C52 C51 C36 -178.5(10) . . . . ?
C20 N1 C19 C18 -0.5(18) . . . . ?
C36 C47 C49 C50 -1.7(17) . . . . ?
C36 C47 C46 C43 -178.2(18) . . . . ?
C36 C47 C46 C45 -60(2) . . . . ?
C36 C47 C46 C44 66(2) . . . . ?
C36 C47 C46 C44A 9(2) . . . . ?
C36 C47 C46 C45A -101.7(19) . . . . ?
C36 C47 C46 C43A 138.4(19) . . . . ?
C11 N2 C12 C13 178.2(9) . . . . ?
C11 N2 C14 C15 -178.4(9) . . . . ?
C11 C10 C9 C8 179.1(10) . . . . ?
C11 C10 C7 C6 -178.9(10) . . . . ?
C18 C17 C16 C13 -16.1(14) . . . . ?
C18 C17 C16 C15 163.3(9) . . . . ?
C18 C17 C21 C20 1.9(14) . . . . ?
C32 N6 C33 C48 -172.5(8) . . . . ?
C32 N6 C34 C35 174.2(9) . . . . ?
C32 C30 C31 C27 177.7(11) . . . . ?
C32 C30 C29 C28 -176.2(12) . . . . ?
C28 C26 C25 C23 -9(2) . . . . ?
C28 C26 C25 C24 122.3(19) . . . . ?
C28 C26 C25 C22 -125.4(19) . . . . ?
C28 C26 C25 C23A 39(2) . . . . ?
C28 C26 C25 C24A 158.2(19) . . . . ?
C28 C26 C25 C22A -87(2) . . . . ?
C28 C26 C27 C31 4.7(19) . . . . ?
C31 C30 C32 N6 116.5(12) . . . . ?
C31 C30 C29 C28 1(2) . . . . ?
C46 C47 C49 C50 -177.0(12) . . . . ?
C46 C47 C36 C51 177.1(12) . . . . ?
C19 N1 C20 C21 0.5(18) . . . . ?
C29 C30 C32 N6 -66.7(15) . . . . ?
C29 C30 C31 C27 0.9(18) . . . . ?
C3 C5 C6 C7 179.8(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 71.2 22.0 ?
2 -0.191 0.293 0.741 106.9 7.8 ?
3 0.191 0.707 0.259 106.9 7.3 ?
4 0.130 0.260 0.343 7.2 0.0 ?
5 0.870 0.740 0.657 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
