#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:10:44 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/26/7242633.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7242633
loop_
_publ_author_name
'Wang, Xiang'
'Li, Yunhui'
'Zhang, Tong'
'Ma, Sijia'
'Wang, Xiuli'
_publ_section_title
;
 Assembly, structures and properties of polyoxometalate-based
 supramolecular complexes involving in situ transformation of
 single-branch N-donor cyano ligands
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3477
_journal_page_last               3487
_journal_paper_doi               10.1039/D1CE00298H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C120 H98 Cu4 Mo12 N16 O60 P'
_chemical_formula_sum            'C120 H98 Cu4 Mo12 N16 O60 P'
_chemical_formula_weight         4160.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-01-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-02-07 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                98.825(2)
_cell_angle_beta                 92.764(2)
_cell_angle_gamma                112.2100(10)
_cell_formula_units_Z            1
_cell_length_a                   14.3860(10)
_cell_length_b                   14.6213(10)
_cell_length_c                   18.0964(13)
_cell_measurement_reflns_used    2061
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.29
_cell_volume                     3458.7(4)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_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    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.1279
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19391
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         1.531
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2045
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         12171
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0552
_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)+(0.0346P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6488
_reflns_number_total             12214
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00298h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242631--7242636.cif.'
_cod_database_code               7242633
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O29) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C59A) \\sim Ueq, Uanis(C59B) \\sim Ueq, Uanis(O21B) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(O21B)=1-FVAR(1)
 Sof(O21A)=FVAR(1)
 Sof(C59B)=1-FVAR(2)
 Sof(C59A)=FVAR(2)
 Fixed Sof: O26(0.5) O27(0.5) O28(0.5) O29(0.5)
4.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C21(H21A,H21B), C39(H39A,H39B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C11(H11A), C12(H12), C15(H15), C16(H16), C18(H18),
 C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
  C33(H33), C34(H34), C35(H35), C37(H37), C40(H40), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C52(H52), C53(H53),
  C54(H54), C56(H56), C57(H57), C58(H58), C60(H60)
4.d Idealised tetrahedral OH refined as rotating group:
 O11(H11), O19(H19), O25(H25A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O30 O 0.2555(4) 0.9934(5) -0.2219(4) 0.0529(18) Uani 1 1 d . . . . .
Mo1 Mo 0.27472(5) 1.03759(5) 0.03369(4) 0.0291(2) Uani 1 1 d . . . . .
Cu1 Cu 0.55846(8) 0.31314(8) 0.45425(6) 0.0336(3) Uani 1 1 d . . . . .
O1W O 0.4745(4) 0.3831(4) 0.4969(3) 0.0443(16) Uani 1 1 d . . . . .
H1WA H 0.448104 0.404053 0.461691 0.066 Uiso 1 1 d R U . . .
H1WB H 0.512132 0.439178 0.527554 0.066 Uiso 1 1 d R U . . .
O1 O 0.2057(4) 0.7239(4) 0.0939(4) 0.0465(17) Uani 1 1 d . . . . .
N1 N 0.6556(5) 0.2595(5) 0.4101(4) 0.0373(19) Uani 1 1 d . . . . .
C1 C -0.1240(6) 0.6460(6) 0.1192(5) 0.030(2) Uani 1 1 d . . . . .
Mo2 Mo 0.33382(6) 0.99526(5) -0.15274(4) 0.0333(2) Uani 1 1 d . . . . .
Cu2 Cu 0.04857(8) 0.58829(8) 0.09009(7) 0.0371(3) Uani 1 1 d . . . . .
O2 O 0.5312(4) 0.3486(4) 0.3575(3) 0.0413(16) Uani 1 1 d . . . . .
O2W O 0.4247(5) 0.1643(4) 0.4226(3) 0.0512(18) Uani 1 1 d . . . . .
H2WA H 0.366467 0.172412 0.423544 0.077 Uiso 1 1 d R U . . .
H2WB H 0.421533 0.136295 0.374712 0.077 Uiso 1 1 d R U . . .
N2 N 0.7800(5) 0.2520(6) 0.3479(4) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.4749(7) 0.5152(7) 0.2527(5) 0.042(2) Uani 1 1 d . . . . .
H2 H 0.507593 0.575845 0.286067 0.051 Uiso 1 1 calc R U . . .
Mo3 Mo 0.29861(5) 0.81112(6) 0.06130(5) 0.0323(2) Uani 1 1 d . . . . .
O3 O 0.4681(4) 1.3329(4) -0.0398(3) 0.0365(15) Uani 1 1 d . . . . .
C3 C 0.4774(6) 0.4284(7) 0.2708(5) 0.029(2) Uani 1 1 d . . . . .
N3 N 0.5939(5) 0.3021(5) 0.5585(4) 0.0386(19) Uani 1 1 d . . . . .
Mo4 Mo 0.47781(6) 1.22760(6) -0.02765(4) 0.0322(2) Uani 1 1 d . . . . .
O4 O 0.5888(4) 0.5163(5) 0.3840(3) 0.0409(16) Uani 1 1 d . . . . .
N4 N 0.1087(5) 0.4948(5) 0.0827(4) 0.0298(18) Uani 1 1 d . . . . .
C4 C 0.3749(6) 0.4215(7) 0.1355(5) 0.029(2) Uani 1 1 d . . . . .
Mo5 Mo 0.43914(6) 1.03856(6) 0.18825(4) 0.0345(2) Uani 1 1 d . . . . .
O5 O 0.2374(4) 0.8995(4) 0.0438(4) 0.0526(19) Uani 1 1 d . . . . .
N5 N -0.0237(5) 0.6710(5) 0.1043(4) 0.0307(18) Uani 1 1 d . . . . .
C5 C 0.3235(6) 0.4219(6) 0.0614(5) 0.032(2) Uani 1 1 d . . . . .
H5A H 0.366041 0.479221 0.041012 0.039 Uiso 1 1 calc R U . . .
H5B H 0.315079 0.361439 0.026176 0.039 Uiso 1 1 calc R U . . .
Mo6 Mo 0.64095(6) 1.22977(6) 0.12654(5) 0.0367(2) Uani 1 1 d . . . . .
O6 O 0.1693(4) 1.0529(4) 0.0506(4) 0.0496(18) Uani 1 1 d . . . . .
N6 N 0.2234(5) 0.4270(5) 0.0687(4) 0.0281(17) Uani 1 1 d . . . . .
C6 C 0.5371(6) 0.4321(7) 0.3425(5) 0.032(2) Uani 1 1 d . . . . .
O7 O 0.7105(4) 1.3368(4) 0.1841(3) 0.0432(17) Uani 1 1 d . . . . .
N7 N -0.0568(5) 0.8083(5) 0.1228(4) 0.0327(18) Uani 1 1 d . . . . .
C7 C 0.7159(6) 0.2969(7) 0.3620(5) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.714745 0.349601 0.339604 0.043 Uiso 1 1 calc R U . . .
O8 O 0.7028(4) 1.1442(4) 0.1537(4) 0.054(2) Uani 1 1 d . . . . .
C8 C -0.1993(6) 0.5527(7) 0.1234(5) 0.041(2) Uani 1 1 d . . . . .
H8 H -0.186757 0.494280 0.115859 0.049 Uiso 1 1 calc R U . . .
N8 N 0.6748(7) 0.2973(7) 0.6657(4) 0.063(3) Uani 1 1 d . . . . .
P009 P 0.500000 1.000000 0.000000 0.0161(7) Uani 1 2 d S . P . .
O9 O 0.3424(4) 1.0684(4) 0.1345(4) 0.0512(18) Uani 1 1 d . . . . .
C9 C 0.1343(6) 0.3503(6) 0.0778(5) 0.028(2) Uani 1 1 d . . . . .
O10 O 0.3625(5) 0.9024(4) 0.1546(4) 0.057(2) Uani 1 1 d . . . . .
C10 C 0.0636(6) 0.3918(6) 0.0854(4) 0.027(2) Uani 1 1 d . . . . .
O11 O 1.2756(5) 0.4792(5) 0.5187(4) 0.0525(18) Uani 1 1 d . . . . .
H11 H 1.325740 0.478867 0.542004 0.079 Uiso 1 1 calc R U . . .
C11 C -0.0348(7) 0.3352(6) 0.0935(5) 0.037(2) Uani 1 1 d . . . . .
H11A H -0.082442 0.363780 0.099470 0.044 Uiso 1 1 calc R U . . .
O12 O 0.3589(5) 1.1651(4) 0.0206(3) 0.060(2) Uani 1 1 d . . . . .
C12 C 0.2036(6) 0.5107(6) 0.0721(5) 0.033(2) Uani 1 1 d . . . . .
H12 H 0.251523 0.572928 0.067526 0.040 Uiso 1 1 calc R U . . .
O13 O 0.4452(4) 0.9946(4) -0.2016(5) 0.069(2) Uani 1 1 d . . . . .
C13 C -0.1455(6) 0.7321(6) 0.1321(5) 0.029(2) Uani 1 1 d . . . . .
O14 O 0.5363(4) 1.1700(4) 0.1809(4) 0.064(2) Uani 1 1 d . . . . .
C14 C 0.9644(7) 0.3204(7) 0.3378(5) 0.040(2) Uani 1 1 d . . . . .
O15 O 0.4110(6) 1.0580(5) 0.2755(3) 0.068(2) Uani 1 1 d . . . . .
C15 C 0.4241(6) 0.5132(6) 0.1851(5) 0.035(2) Uani 1 1 d . . . . .
H15 H 0.422746 0.572203 0.172805 0.042 Uiso 1 1 calc R U . . .
O16 O 0.4018(5) 1.1341(4) -0.1163(3) 0.060(2) Uani 1 1 d . . . . .
C16 C -0.2914(7) 0.5508(7) 0.1391(5) 0.042(2) Uani 1 1 d . . . . .
H16 H -0.342777 0.489761 0.141955 0.050 Uiso 1 1 calc R U . . .
O17 O 1.3303(5) 0.4134(6) 0.4191(4) 0.073(2) Uani 1 1 d . . . . .
C17 C 0.5237(8) 0.2618(7) 0.6092(5) 0.044(3) Uani 1 1 d . . . . .
O18 O 0.2534(6) 0.9939(4) -0.0705(4) 0.070(2) Uani 1 1 d . . . . .
C18 C 0.3764(7) 0.3373(6) 0.1557(5) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.342593 0.276171 0.123141 0.048 Uiso 1 1 calc R U . . .
O19 O 0.0816(6) 1.1316(7) 0.4815(5) 0.087(3) Uani 1 1 d . . . . .
H19 H 0.111382 1.169937 0.520893 0.131 Uiso 1 1 calc R U . . .
C19 C 0.7610(7) 0.1790(7) 0.3910(5) 0.041(2) Uani 1 1 d . . . . .
O20 O 0.2815(5) 0.7585(7) -0.0404(4) 0.084(3) Uani 1 1 d . . . . .
C20 C 0.6787(7) 0.1811(7) 0.4297(5) 0.037(2) Uani 1 1 d . . . . .
O21B O 0.5387(15) 1.238(2) 0.0654(8) 0.028(5) Uani 0.47(5) 1 d . U P A 2
C21 C -0.0354(6) 0.9167(6) 0.1339(5) 0.040(2) Uani 1 1 d . . . . .
H21A H -0.097878 0.925644 0.123357 0.048 Uiso 1 1 calc R U . . .
H21B H 0.010114 0.946672 0.098457 0.048 Uiso 1 1 calc R U . . .
O22 O 0.5970(5) 1.2387(7) -0.0718(4) 0.085(3) Uani 1 1 d . . . . .
C22 C -0.2388(6) 0.7299(7) 0.1463(5) 0.041(2) Uani 1 1 d . . . . .
H22 H -0.252257 0.787866 0.152483 0.049 Uiso 1 1 calc R U . . .
O23 O 0.2364(6) 1.1706(7) 0.4521(4) 0.092(3) Uani 1 1 d . . . . .
C23 C 0.1103(8) 0.2476(7) 0.0759(5) 0.047(3) Uani 1 1 d . . . . .
H23 H 0.158137 0.219385 0.069639 0.056 Uiso 1 1 calc R U . . .
O24 O 1.1595(6) 0.2639(7) 0.6121(5) 0.096(3) Uani 1 1 d . . . . .
C24 C 0.4266(7) 0.3383(6) 0.2233(5) 0.042(3) Uani 1 1 d . . . . .
H24 H 0.425704 0.278778 0.236185 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9864(7) 0.3741(7) 0.4107(6) 0.052(3) Uani 1 1 d . . . . .
H25 H 0.935680 0.386118 0.435347 0.063 Uiso 1 1 calc R U . . .
O25 O 1.2216(6) 0.4211(7) 0.6742(5) 0.093(3) Uani 1 1 d . . . . .
H25A H 1.275102 0.417113 0.664234 0.139 Uiso 1 1 calc R U . . .
C26 C 0.0113(7) 0.9699(7) 0.2126(6) 0.042(2) Uani 1 1 d . . . . .
O26 O 0.4609(7) 0.9562(7) -0.0832(5) 0.017(2) Uani 0.5 1 d . U P A 2
C27 C 0.4192(7) 0.2327(7) 0.6017(5) 0.048(3) Uani 1 1 d . . . . .
H27 H 0.384557 0.233208 0.557127 0.058 Uiso 1 1 calc R U . . .
O27 O 0.5605(7) 1.1189(7) 0.0054(6) 0.022(3) Uani 0.5 1 d . . P A 1
C28 C -0.0601(7) 0.2337(7) 0.0926(5) 0.041(2) Uani 1 1 d . . . . .
H28 H -0.126321 0.193205 0.097704 0.049 Uiso 1 1 calc R U . . .
O28 O 0.5769(7) 0.9597(7) 0.0243(5) 0.020(2) Uani 0.5 1 d . . P A 2
C29 C 0.8032(8) 0.1098(8) 0.4004(6) 0.060(3) Uani 1 1 d . . . . .
H29 H 0.857189 0.108062 0.374726 0.072 Uiso 1 1 calc R U . . .
O29 O 0.5820(7) 1.0164(7) -0.0488(5) 0.018(2) Uani 0.5 1 d . U P A 1
C30 C -0.3110(7) 0.6387(7) 0.1509(5) 0.046(3) Uani 1 1 d . . . . .
H30 H -0.374619 0.634680 0.162244 0.056 Uiso 1 1 calc R U . . .
C31 C 1.1612(7) 0.3981(7) 0.4102(6) 0.045(3) Uani 1 1 d . . . . .
C32 C 1.2636(8) 0.4295(7) 0.4490(6) 0.048(3) Uani 1 1 d . . . . .
C33 C 0.0112(7) 0.1908(7) 0.0840(5) 0.046(3) Uani 1 1 d . . . . .
H33 H -0.008445 0.122448 0.083785 0.055 Uiso 1 1 calc R U . . .
C34 C 1.0846(7) 0.4105(7) 0.4475(6) 0.053(3) Uani 1 1 d . . . . .
H34 H 1.098143 0.443271 0.497481 0.064 Uiso 1 1 calc R U . . .
C35 C 0.0112(6) 0.7696(7) 0.1070(5) 0.036(2) Uani 1 1 d . . . . .
H35 H 0.076703 0.807599 0.098550 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1472(8) 1.1289(8) 0.4342(6) 0.055(3) Uani 1 1 d . . . . .
C37 C 1.1388(7) 0.3485(8) 0.3362(5) 0.052(3) Uani 1 1 d . . . . .
H37 H 1.190090 0.339968 0.310316 0.062 Uiso 1 1 calc R U . . .
C38 C 0.5741(9) 0.2605(8) 0.6752(6) 0.058(3) Uani 1 1 d . . . . .
C39 C 0.8583(6) 0.2771(7) 0.2974(5) 0.044(3) Uani 1 1 d . . . . .
H39A H 0.850095 0.325325 0.269176 0.053 Uiso 1 1 calc R U . . .
H39B H 0.849387 0.216874 0.261669 0.053 Uiso 1 1 calc R U . . .
C40 C -0.0009(7) 1.0122(8) 0.3434(6) 0.059(3) Uani 1 1 d . . . . .
H40 H -0.041060 1.005564 0.382638 0.070 Uiso 1 1 calc R U . . .
C41 C 0.0994(7) 1.0704(8) 0.3586(6) 0.050(3) Uani 1 1 d . . . . .
C42 C 0.6815(8) 0.3197(8) 0.5969(6) 0.063(3) Uani 1 1 d . . . . .
H42 H 0.742870 0.345520 0.577367 0.076 Uiso 1 1 calc R U . . .
C43 C -0.0445(7) 0.9633(8) 0.2724(6) 0.058(3) Uani 1 1 d . . . . .
H43 H -0.113611 0.924580 0.264332 0.070 Uiso 1 1 calc R U . . .
C44 C 1.0425(7) 0.3116(8) 0.3001(5) 0.059(3) Uani 1 1 d . . . . .
H44 H 1.029737 0.280451 0.249714 0.071 Uiso 1 1 calc R U . . .
C45 C 0.3687(8) 0.2033(7) 0.6617(6) 0.061(3) Uani 1 1 d . . . . .
H45 H 0.299100 0.184745 0.658605 0.073 Uiso 1 1 calc R U . . .
C46 C 0.5239(10) 0.2258(8) 0.7360(6) 0.063(3) Uani 1 1 d . . . . .
H46 H 0.557984 0.219887 0.778878 0.075 Uiso 1 1 calc R U . . .
C47 C 0.4226(10) 0.2011(8) 0.7286(7) 0.069(4) Uani 1 1 d . . . . .
H47 H 0.387149 0.182027 0.769030 0.083 Uiso 1 1 calc R U . . .
C48 C 1.0468(9) 0.3320(10) 0.6645(6) 0.057(3) Uani 1 1 d . . . . .
C49 C 0.1109(8) 1.0275(10) 0.2282(7) 0.087(4) Uani 1 1 d . . . . .
H49 H 0.151054 1.033079 0.189012 0.104 Uiso 1 1 calc R U . . .
C50 C 0.6388(7) 0.1135(7) 0.4756(6) 0.056(3) Uani 1 1 d . . . . .
H50 H 0.583659 0.113351 0.500479 0.067 Uiso 1 1 calc R U . . .
C51 C 1.1459(10) 0.3344(10) 0.6471(6) 0.064(3) Uani 1 1 d . . . . .
C52 C 1.0329(11) 0.4151(10) 0.7017(6) 0.083(4) Uani 1 1 d . . . . .
H52 H 1.088176 0.475588 0.717497 0.099 Uiso 1 1 calc R U . . .
C53 C 0.9369(13) 0.4084(12) 0.7154(7) 0.090(5) Uani 1 1 d . . . . .
H53 H 0.928816 0.466710 0.736475 0.108 Uiso 1 1 calc R U . . .
C54 C 0.7643(9) 0.0449(9) 0.4476(7) 0.077(4) Uani 1 1 d . . . . .
H54 H 0.793295 -0.000331 0.455409 0.093 Uiso 1 1 calc R U . . .
C55 C 0.8537(11) 0.3207(14) 0.6997(8) 0.092(5) Uani 1 1 d . . . . .
C56 C 0.6821(9) 0.0448(8) 0.4844(7) 0.076(4) Uani 1 1 d . . . . .
H56 H 0.655495 -0.001777 0.515370 0.091 Uiso 1 1 calc R U . . .
C57 C 0.9623(11) 0.2459(11) 0.6434(8) 0.108(5) Uani 1 1 d . . . . .
H57 H 0.967731 0.188890 0.616550 0.130 Uiso 1 1 calc R U . . .
C58 C 0.1555(8) 1.0780(10) 0.2988(7) 0.086(4) Uani 1 1 d . . . . .
H58 H 0.224313 1.117836 0.306492 0.104 Uiso 1 1 calc R U . . .
C59B C 0.7423(17) 0.293(2) 0.7278(11) 0.047(8) Uani 0.56(5) 1 d . U P B 2
C60 C 0.8688(11) 0.2418(13) 0.6611(9) 0.131(7) Uani 1 1 d . . . . .
H60 H 0.813187 0.181552 0.645678 0.157 Uiso 1 1 calc R U . . .
O21A O 0.5662(14) 1.293(2) 0.0703(6) 0.027(6) Uani 0.53(5) 1 d . . P A 1
C59A C 0.769(2) 0.352(3) 0.7290(14) 0.056(10) Uani 0.44(5) 1 d . U P B 1
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mo1 O9 85.0(2) . . ?
O5 Mo1 O28 91.9(3) . 2_675 ?
O5 Mo1 O29 64.7(3) . 2_675 ?
O6 Mo1 O5 100.6(3) . . ?
O6 Mo1 O9 101.0(3) . . ?
O6 Mo1 O12 102.0(3) . . ?
O6 Mo1 O18 101.9(3) . . ?
O6 Mo1 O28 161.7(3) . 2_675 ?
O6 Mo1 O29 158.8(3) . 2_675 ?
O9 Mo1 O28 93.4(3) . 2_675 ?
O9 Mo1 O29 64.1(3) . 2_675 ?
O12 Mo1 O5 157.3(3) . . ?
O12 Mo1 O9 88.5(3) . . ?
O12 Mo1 O18 89.7(3) . . ?
O12 Mo1 O28 66.7(3) . 2_675 ?
O12 Mo1 O29 92.8(3) . 2_675 ?
O18 Mo1 O5 87.9(3) . . ?
O18 Mo1 O9 157.0(3) . . ?
O18 Mo1 O28 65.0(3) . 2_675 ?
O18 Mo1 O29 93.1(3) . 2_675 ?
O28 Mo1 O29 39.5(3) 2_675 2_675 ?
O1W Cu1 N1 172.8(3) . . ?
O1W Cu1 O2W 92.7(2) . . ?
O1W Cu1 N3 86.8(3) . . ?
N1 Cu1 O2W 94.0(3) . . ?
O2 Cu1 O1W 87.6(2) . . ?
O2 Cu1 N1 89.8(3) . . ?
O2 Cu1 O2W 90.4(2) . . ?
O2 Cu1 N3 170.3(3) . . ?
N3 Cu1 N1 94.8(3) . . ?
N3 Cu1 O2W 97.7(3) . . ?
Cu1 O1W H1WA 110.6 . . ?
Cu1 O1W H1WB 110.5 . . ?
H1WA O1W H1WB 103.0 . . ?
Mo3 O1 Cu2 157.4(4) . . ?
C7 N1 Cu1 125.8(6) . . ?
C7 N1 C20 106.8(7) . . ?
C20 N1 Cu1 127.1(6) . . ?
N5 C1 C8 130.3(8) . . ?
C13 C1 N5 110.2(7) . . ?
C13 C1 C8 119.4(8) . . ?
O30 Mo2 O8 101.7(3) . 2_675 ?
O30 Mo2 O13 102.2(3) . . ?
O30 Mo2 O16 101.7(3) . . ?
O30 Mo2 O18 100.3(3) . . ?
O30 Mo2 O26 159.9(3) . . ?
O30 Mo2 O28 158.1(3) . 2_675 ?
O8 Mo2 O18 86.4(3) 2_675 . ?
O8 Mo2 O26 66.0(3) 2_675 . ?
O8 Mo2 O28 91.8(3) 2_675 2_675 ?
O13 Mo2 O8 88.0(2) . 2_675 ?
O13 Mo2 O16 89.9(3) . . ?
O13 Mo2 O18 157.5(3) . . ?
O13 Mo2 O26 63.1(3) . . ?
O13 Mo2 O28 95.4(3) . 2_675 ?
O16 Mo2 O8 156.5(3) . 2_675 ?
O16 Mo2 O18 86.7(2) . . ?
O16 Mo2 O26 92.3(3) . . ?
O16 Mo2 O28 65.1(3) . 2_675 ?
O18 Mo2 O26 94.8(3) . . ?
O18 Mo2 O28 63.1(3) . 2_675 ?
N4 Cu2 O1 92.3(2) . . ?
N4 Cu2 N5 172.6(3) . . ?
N5 Cu2 O1 94.0(2) . . ?
C6 O2 Cu1 129.8(6) . . ?
Cu1 O2W H2WA 111.4 . . ?
Cu1 O2W H2WB 111.3 . . ?
H2WA O2W H2WB 102.4 . . ?
C7 N2 C19 107.5(7) . . ?
C7 N2 C39 126.7(8) . . ?
C19 N2 C39 125.8(8) . . ?
C3 C2 H2 119.8 . . ?
C3 C2 C15 120.5(8) . . ?
C15 C2 H2 119.8 . . ?
O1 Mo3 O5 101.2(3) . . ?
O1 Mo3 O10 99.4(3) . . ?
O1 Mo3 O20 102.9(3) . . ?
O1 Mo3 O22 99.7(3) . 2_675 ?
O1 Mo3 O27 158.7(3) . 2_675 ?
O1 Mo3 O29 158.0(3) . 2_675 ?
O5 Mo3 O10 87.0(3) . . ?
O5 Mo3 O22 158.9(3) . 2_675 ?
O5 Mo3 O27 95.9(3) . 2_675 ?
O5 Mo3 O29 64.8(3) . 2_675 ?
O10 Mo3 O27 94.0(3) . 2_675 ?
O10 Mo3 O29 64.5(3) . 2_675 ?
O20 Mo3 O5 91.4(3) . . ?
O20 Mo3 O10 157.6(3) . . ?
O20 Mo3 O22 87.4(3) . 2_675 ?
O20 Mo3 O27 63.9(3) . 2_675 ?
O20 Mo3 O29 94.6(3) . 2_675 ?
O22 Mo3 O10 86.2(3) 2_675 . ?
O22 Mo3 O27 64.6(3) 2_675 2_675 ?
O22 Mo3 O29 94.3(3) 2_675 2_675 ?
O27 Mo3 O29 43.0(3) 2_675 2_675 ?
C2 C3 C6 120.1(8) . . ?
C24 C3 C2 120.2(8) . . ?
C24 C3 C6 119.7(8) . . ?
C17 N3 Cu1 125.4(6) . . ?
C42 N3 Cu1 132.0(7) . . ?
C42 N3 C17 102.4(8) . . ?
O3 Mo4 O12 102.0(3) . . ?
O3 Mo4 O16 103.3(3) . . ?
O3 Mo4 O21B 112.2(9) . . ?
O3 Mo4 O22 101.1(3) . . ?
O3 Mo4 O27 157.3(3) . . ?
O3 Mo4 O21A 92.6(8) . . ?
O12 Mo4 O27 94.7(3) . . ?
O12 Mo4 O21A 93.4(6) . . ?
O16 Mo4 O12 84.9(2) . . ?
O16 Mo4 O27 93.3(3) . . ?
O16 Mo4 O21A 164.0(8) . . ?
O21B Mo4 O12 81.0(7) . . ?
O21B Mo4 O16 143.8(10) . . ?
O21B Mo4 O22 91.7(5) . . ?
O22 Mo4 O12 156.9(3) . . ?
O22 Mo4 O16 88.4(3) . . ?
O22 Mo4 O27 63.6(3) . . ?
O22 Mo4 O21A 87.0(4) . . ?
O21A Mo4 O27 70.9(7) . . ?
C10 N4 Cu2 128.2(5) . . ?
C12 N4 Cu2 127.3(6) . . ?
C12 N4 C10 104.5(7) . . ?
C15 C4 C5 118.2(8) . . ?
C18 C4 C5 123.0(8) . . ?
C18 C4 C15 118.8(8) . . ?
O9 Mo5 O13 155.9(3) . 2_675 ?
O9 Mo5 O14 87.5(3) . . ?
O9 Mo5 O26 93.0(3) . 2_675 ?
O9 Mo5 O29 64.5(3) . 2_675 ?
O10 Mo5 O9 89.3(2) . . ?
O10 Mo5 O13 88.0(3) . 2_675 ?
O10 Mo5 O14 155.3(3) . . ?
O10 Mo5 O26 91.2(3) . 2_675 ?
O10 Mo5 O29 65.6(3) . 2_675 ?
O13 Mo5 O14 85.0(2) 2_675 . ?
O13 Mo5 O26 63.1(3) 2_675 2_675 ?
O13 Mo5 O29 92.7(3) 2_675 2_675 ?
O14 Mo5 O26 64.5(3) . 2_675 ?
O14 Mo5 O29 91.1(3) . 2_675 ?
O15 Mo5 O9 101.2(3) . . ?
O15 Mo5 O10 102.9(3) . . ?
O15 Mo5 O13 102.7(3) . 2_675 ?
O15 Mo5 O14 101.8(3) . . ?
O15 Mo5 O26 160.0(4) . 2_675 ?
O15 Mo5 O29 160.6(3) . 2_675 ?
O26 Mo5 O29 39.4(3) 2_675 2_675 ?
Mo3 O5 Mo1 139.5(3) . . ?
C1 N5 Cu2 128.9(5) . . ?
C35 N5 C1 103.8(7) . . ?
C35 N5 Cu2 127.3(6) . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N6 C5 C4 112.1(6) . . ?
N6 C5 H5A 109.2 . . ?
N6 C5 H5B 109.2 . . ?
O7 Mo6 O8 100.9(3) . . ?
O7 Mo6 O14 103.1(3) . . ?
O7 Mo6 O20 100.7(3) . 2_675 ?
O7 Mo6 O21B 113.7(10) . . ?
O7 Mo6 O27 156.5(3) . . ?
O7 Mo6 O21A 93.6(8) . . ?
O8 Mo6 O20 86.7(3) . 2_675 ?
O8 Mo6 O27 93.2(3) . . ?
O8 Mo6 O21A 163.7(7) . . ?
O14 Mo6 O8 88.9(2) . . ?
O14 Mo6 O20 156.2(3) . 2_675 ?
O14 Mo6 O21B 82.8(7) . . ?
O14 Mo6 O27 95.8(3) . . ?
O14 Mo6 O21A 94.9(6) . . ?
O20 Mo6 O27 61.2(3) 2_675 . ?
O20 Mo6 O21A 83.4(4) 2_675 . ?
O21B Mo6 O8 145.4(10) . . ?
O21A Mo6 O27 70.7(7) . . ?
C9 N6 C5 127.6(7) . . ?
C12 N6 C5 125.5(7) . . ?
C12 N6 C9 106.8(6) . . ?
O2 C6 C3 116.5(8) . . ?
O2 C6 O4 124.2(8) . . ?
O4 C6 C3 119.4(8) . . ?
C13 N7 C21 127.1(7) . . ?
C35 N7 C13 108.7(7) . . ?
C35 N7 C21 124.0(7) . . ?
N1 C7 N2 113.0(8) . . ?
N1 C7 H7 123.5 . . ?
N2 C7 H7 123.5 . . ?
Mo6 O8 Mo2 138.0(3) . 2_675 ?
C1 C8 H8 121.2 . . ?
C16 C8 C1 117.5(9) . . ?
C16 C8 H8 121.2 . . ?
C38 N8 C59B 114.9(12) . . ?
C38 N8 C59A 127.9(12) . . ?
C42 N8 C38 106.8(9) . . ?
C42 N8 C59B 137.9(12) . . ?
C42 N8 C59A 119.9(15) . . ?
O26 P009 O26 180.0 2_675 . ?
O27 P009 O27 180.0 2_675 . ?
O28 P009 O26 109.3(5) . . ?
O28 P009 O26 70.7(5) 2_675 . ?
O29 P009 O26 112.9(5) . 2_675 ?
O29 P009 O26 67.1(5) 2_675 2_675 ?
O29 P009 O27 71.2(5) . . ?
O29 P009 O27 71.2(5) 2_675 2_675 ?
O29 P009 O27 108.8(5) 2_675 . ?
O29 P009 O27 108.8(5) . 2_675 ?
O29 P009 O28 67.2(5) 2_675 2_675 ?
O29 P009 O28 112.8(5) . 2_675 ?
O29 P009 O29 180.0 2_675 . ?
Mo5 O9 Mo1 139.1(3) . . ?
N6 C9 C23 131.3(8) . . ?
C10 C9 N6 106.3(7) . . ?
C10 C9 C23 122.3(8) . . ?
Mo5 O10 Mo3 138.8(4) . . ?
C9 C10 N4 109.5(7) . . ?
C9 C10 C11 121.6(8) . . ?
C11 C10 N4 128.9(7) . . ?
C32 O11 H11 109.5 . . ?
C10 C11 H11A 121.4 . . ?
C10 C11 C28 117.1(8) . . ?
C28 C11 H11A 121.4 . . ?
Mo1 O12 Mo4 139.0(3) . . ?
N4 C12 N6 112.9(7) . . ?
N4 C12 H12 123.6 . . ?
N6 C12 H12 123.6 . . ?
Mo2 O13 Mo5 140.0(4) . 2_675 ?
N7 C13 C1 104.1(7) . . ?
C22 C13 C1 123.1(8) . . ?
C22 C13 N7 132.8(8) . . ?
Mo6 O14 Mo5 140.3(4) . . ?
C25 C14 C39 121.4(8) . . ?
C44 C14 C25 118.8(8) . . ?
C44 C14 C39 119.6(8) . . ?
C2 C15 C4 119.3(8) . . ?
C2 C15 H15 120.4 . . ?
C4 C15 H15 120.4 . . ?
Mo2 O16 Mo4 141.3(4) . . ?
C8 C16 H16 119.2 . . ?
C8 C16 C30 121.6(9) . . ?
C30 C16 H16 119.2 . . ?
C27 C17 N3 129.4(9) . . ?
C38 C17 N3 110.0(9) . . ?
C38 C17 C27 120.5(10) . . ?
Mo1 O18 Mo2 137.8(4) . . ?
C4 C18 H18 118.8 . . ?
C4 C18 C24 122.4(8) . . ?
C24 C18 H18 118.8 . . ?
C36 O19 H19 109.5 . . ?
N2 C19 C20 105.9(8) . . ?
N2 C19 C29 133.6(10) . . ?
C29 C19 C20 120.5(10) . . ?
Mo3 O20 Mo6 139.6(4) . 2_675 ?
N1 C20 C19 106.7(8) . . ?
C50 C20 N1 133.3(9) . . ?
C50 C20 C19 120.0(9) . . ?
Mo4 O21B Mo6 150.4(9) . . ?
N7 C21 H21A 109.2 . . ?
N7 C21 H21B 109.2 . . ?
N7 C21 C26 112.1(7) . . ?
H21A C21 H21B 107.9 . . ?
C26 C21 H21A 109.2 . . ?
C26 C21 H21B 109.2 . . ?
Mo4 O22 Mo3 136.7(4) . 2_675 ?
C13 C22 H22 121.6 . . ?
C30 C22 C13 116.7(8) . . ?
C30 C22 H22 121.6 . . ?
C9 C23 H23 122.0 . . ?
C33 C23 C9 115.9(8) . . ?
C33 C23 H23 122.0 . . ?
C3 C24 C18 118.7(8) . . ?
C3 C24 H24 120.6 . . ?
C18 C24 H24 120.6 . . ?
C14 C25 H25 119.9 . . ?
C14 C25 C34 120.1(9) . . ?
C34 C25 H25 119.9 . . ?
C51 O25 H25A 109.5 . . ?
C43 C26 C21 122.2(9) . . ?
C49 C26 C21 121.5(9) . . ?
C49 C26 C43 116.3(10) . . ?
Mo5 O26 Mo2 93.4(3) 2_675 . ?
P009 O26 Mo2 123.5(5) . . ?
P009 O26 Mo5 127.3(5) . 2_675 ?
P009 O26 O28 54.2(4) . 2_675 ?
O28 O26 Mo2 69.3(4) 2_675 . ?
C17 C27 H27 120.9 . . ?
C45 C27 C17 118.2(10) . . ?
C45 C27 H27 120.9 . . ?
Mo3 O27 Mo4 94.4(3) 2_675 . ?
Mo3 O27 Mo6 95.1(3) 2_675 . ?
Mo4 O27 Mo6 92.9(3) . . ?
P009 O27 Mo3 123.4(5) . 2_675 ?
P009 O27 Mo4 122.3(5) . . ?
P009 O27 Mo6 121.1(5) . . ?
C11 C28 H28 119.2 . . ?
C11 C28 C33 121.5(8) . . ?
C33 C28 H28 119.2 . . ?
Mo1 O28 Mo2 92.9(3) 2_675 2_675 ?
P009 O28 Mo1 128.0(5) . 2_675 ?
P009 O28 Mo2 123.8(5) . 2_675 ?
P009 O28 O26 55.1(4) . 2_675 ?
C19 C29 H29 120.7 . . ?
C54 C29 C19 118.7(10) . . ?
C54 C29 H29 120.7 . . ?
Mo1 O29 Mo3 90.9(3) 2_675 2_675 ?
Mo1 O29 Mo5 91.5(3) 2_675 2_675 ?
Mo5 O29 Mo3 90.1(3) 2_675 2_675 ?
P009 O29 Mo1 125.3(5) . 2_675 ?
P009 O29 Mo3 122.4(5) . 2_675 ?
P009 O29 Mo5 126.3(5) . 2_675 ?
C16 C30 H30 119.2 . . ?
C22 C30 C16 121.5(8) . . ?
C22 C30 H30 119.2 . . ?
C34 C31 C32 121.4(9) . . ?
C34 C31 C37 118.6(8) . . ?
C37 C31 C32 119.9(9) . . ?
O11 C32 C31 113.5(9) . . ?
O17 C32 O11 123.7(9) . . ?
O17 C32 C31 122.7(10) . . ?
C23 C33 C28 121.5(8) . . ?
C23 C33 H33 119.2 . . ?
C28 C33 H33 119.2 . . ?
C25 C34 H34 119.8 . . ?
C31 C34 C25 120.3(9) . . ?
C31 C34 H34 119.8 . . ?
N5 C35 H35 123.4 . . ?
N7 C35 N5 113.2(8) . . ?
N7 C35 H35 123.4 . . ?
O19 C36 C41 113.2(9) . . ?
O23 C36 O19 122.1(11) . . ?
O23 C36 C41 124.7(10) . . ?
C31 C37 H37 119.3 . . ?
C44 C37 C31 121.4(9) . . ?
C44 C37 H37 119.3 . . ?
N8 C38 C17 106.1(9) . . ?
N8 C38 C46 131.4(11) . . ?
C17 C38 C46 122.5(11) . . ?
N2 C39 C14 113.4(7) . . ?
N2 C39 H39A 108.9 . . ?
N2 C39 H39B 108.9 . . ?
C14 C39 H39A 108.9 . . ?
C14 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 H40 119.0 . . ?
C41 C40 C43 121.9(10) . . ?
C43 C40 H40 119.0 . . ?
C40 C41 C36 122.9(10) . . ?
C40 C41 C58 116.9(10) . . ?
C58 C41 C36 120.2(10) . . ?
N3 C42 N8 114.7(10) . . ?
N3 C42 H42 122.7 . . ?
N8 C42 H42 122.7 . . ?
C26 C43 H43 119.3 . . ?
C40 C43 C26 121.4(10) . . ?
C40 C43 H43 119.3 . . ?
C14 C44 H44 119.8 . . ?
C37 C44 C14 120.5(9) . . ?
C37 C44 H44 119.8 . . ?
C27 C45 H45 120.0 . . ?
C27 C45 C47 120.0(10) . . ?
C47 C45 H45 120.0 . . ?
C38 C46 H46 122.0 . . ?
C47 C46 C38 116.0(11) . . ?
C47 C46 H46 122.0 . . ?
C45 C47 H47 118.7 . . ?
C46 C47 C45 122.6(10) . . ?
C46 C47 H47 118.7 . . ?
C52 C48 C51 122.9(13) . . ?
C57 C48 C51 120.5(12) . . ?
C57 C48 C52 116.5(11) . . ?
C26 C49 H49 118.5 . . ?
C26 C49 C58 123.0(10) . . ?
C58 C49 H49 118.5 . . ?
C20 C50 H50 120.6 . . ?
C20 C50 C56 118.8(10) . . ?
C56 C50 H50 120.6 . . ?
O24 C51 O25 121.8(12) . . ?
O24 C51 C48 124.2(13) . . ?
O25 C51 C48 114.0(11) . . ?
C48 C52 H52 119.9 . . ?
C48 C52 C53 120.1(13) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 118.4 . . ?
C55 C53 C52 123.2(14) . . ?
C55 C53 H53 118.4 . . ?
C29 C54 H54 119.4 . . ?
C29 C54 C56 121.3(11) . . ?
C56 C54 H54 119.4 . . ?
C53 C55 C59B 130.0(17) . . ?
C53 C55 C59A 103(2) . . ?
C60 C55 C53 115.0(14) . . ?
C60 C55 C59B 114.6(18) . . ?
C60 C55 C59A 142(2) . . ?
C50 C56 H56 119.6 . . ?
C54 C56 C50 120.8(11) . . ?
C54 C56 H56 119.6 . . ?
C48 C57 H57 119.4 . . ?
C48 C57 C60 121.1(13) . . ?
C60 C57 H57 119.4 . . ?
C41 C58 H58 119.8 . . ?
C49 C58 C41 120.5(10) . . ?
C49 C58 H58 119.8 . . ?
N8 C59B C55 107.3(14) . . ?
C55 C60 C57 123.5(16) . . ?
C55 C60 H60 118.3 . . ?
C57 C60 H60 118.3 . . ?
Mo6 O21A Mo4 125.1(14) . . ?
C55 C59A N8 105.6(18) . . ?
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
O30 Mo2 1.633(6) . ?
Mo1 O5 1.924(5) . ?
Mo1 O6 1.650(5) . ?
Mo1 O9 1.930(6) . ?
Mo1 O12 1.859(5) . ?
Mo1 O18 1.867(6) . ?
Mo1 O28 2.413(9) 2_675 ?
Mo1 O29 2.488(9) 2_675 ?
Cu1 O1W 1.971(5) . ?
Cu1 N1 1.987(7) . ?
Cu1 O2 1.963(6) . ?
Cu1 O2W 2.261(6) . ?
Cu1 N3 1.977(7) . ?
O1W H1WA 0.8764 . ?
O1W H1WB 0.8768 . ?
O1 Cu2 2.367(5) . ?
O1 Mo3 1.667(5) . ?
N1 C7 1.292(10) . ?
N1 C20 1.397(10) . ?
C1 N5 1.399(9) . ?
C1 C8 1.401(11) . ?
C1 C13 1.394(10) . ?
Mo2 O8 1.901(5) 2_675 ?
Mo2 O13 1.869(6) . ?
Mo2 O16 1.881(5) . ?
Mo2 O18 1.926(6) . ?
Mo2 O26 2.458(9) . ?
Mo2 O28 2.468(10) 2_675 ?
Cu2 N4 1.866(6) . ?
Cu2 N5 1.868(6) . ?
O2 C6 1.264(9) . ?
O2W H2WA 0.8902 . ?
O2W H2WB 0.8912 . ?
N2 C7 1.332(9) . ?
N2 C19 1.370(11) . ?
N2 C39 1.459(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(11) . ?
C2 C15 1.386(11) . ?
Mo3 O5 1.872(6) . ?
Mo3 O10 1.926(6) . ?
Mo3 O20 1.849(7) . ?
Mo3 O22 1.914(6) 2_675 ?
Mo3 O27 2.378(9) 2_675 ?
Mo3 O29 2.511(9) 2_675 ?
O3 Mo4 1.644(5) . ?
C3 C6 1.503(11) . ?
C3 C24 1.369(11) . ?
N3 C17 1.419(11) . ?
N3 C42 1.324(11) . ?
Mo4 O12 1.931(6) . ?
Mo4 O16 1.915(6) . ?
Mo4 O21B 1.817(15) . ?
Mo4 O22 1.889(6) . ?
Mo4 O27 2.440(9) . ?
Mo4 O21A 2.004(16) . ?
O4 C6 1.266(10) . ?
N4 C10 1.406(9) . ?
N4 C12 1.325(9) . ?
C4 C5 1.502(10) . ?
C4 C15 1.400(11) . ?
C4 C18 1.345(11) . ?
Mo5 O9 1.880(6) . ?
Mo5 O10 1.858(6) . ?
Mo5 O13 1.916(6) 2_675 ?
Mo5 O14 1.931(6) . ?
Mo5 O15 1.658(6) . ?
Mo5 O26 2.431(9) 2_675 ?
Mo5 O29 2.495(9) 2_675 ?
N5 C35 1.327(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 N6 1.482(9) . ?
Mo6 O7 1.659(5) . ?
Mo6 O8 1.893(6) . ?
Mo6 O14 1.846(6) . ?
Mo6 O20 1.951(6) 2_675 ?
Mo6 O21B 1.851(14) . ?
Mo6 O27 2.454(10) . ?
Mo6 O21A 1.993(16) . ?
N6 C9 1.384(9) . ?
N6 C12 1.351(9) . ?
N7 C13 1.379(9) . ?
N7 C21 1.475(10) . ?
N7 C35 1.324(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C16 1.359(11) . ?
N8 C38 1.372(13) . ?
N8 C42 1.335(12) . ?
N8 C59B 1.47(2) . ?
N8 C59A 1.59(3) . ?
P009 O26 1.531(9) . ?
P009 O26 1.531(9) 2_675 ?
P009 O27 1.608(9) . ?
P009 O27 1.608(9) 2_675 ?
P009 O28 1.514(10) 2_675 ?
P009 O28 1.514(10) . ?
P009 O29 1.476(9) 2_675 ?
P009 O29 1.476(9) . ?
C9 C10 1.371(10) . ?
C9 C23 1.403(11) . ?
C10 C11 1.372(10) . ?
O11 H11 0.8200 . ?
O11 C32 1.323(11) . ?
C11 H11A 0.9300 . ?
C11 C28 1.385(11) . ?
C12 H12 0.9300 . ?
C13 C22 1.368(10) . ?
C14 C25 1.383(11) . ?
C14 C39 1.512(11) . ?
C14 C44 1.379(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C30 1.404(11) . ?
O17 C32 1.205(10) . ?
C17 C27 1.393(12) . ?
C17 C38 1.373(13) . ?
C18 H18 0.9300 . ?
C18 C24 1.385(11) . ?
O19 H19 0.8200 . ?
O19 C36 1.311(11) . ?
C19 C20 1.411(11) . ?
C19 C29 1.389(12) . ?
C20 C50 1.367(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C26 1.504(12) . ?
C22 H22 0.9300 . ?
C22 C30 1.364(11) . ?
O23 C36 1.196(11) . ?
C23 H23 0.9300 . ?
C23 C33 1.380(12) . ?
O24 C51 1.212(12) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C34 1.398(12) . ?
O25 H25A 0.8200 . ?
O25 C51 1.323(13) . ?
C26 C43 1.372(12) . ?
C26 C49 1.348(13) . ?
O26 O28 1.762(13) 2_675 ?
C27 H27 0.9300 . ?
C27 C45 1.369(12) . ?
C28 H28 0.9300 . ?
C28 C33 1.393(12) . ?
C29 H29 0.9300 . ?
C29 C54 1.356(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.471(12) . ?
C31 C34 1.375(12) . ?
C31 C37 1.381(12) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.477(13) . ?
C37 H37 0.9300 . ?
C37 C44 1.369(11) . ?
C38 C46 1.400(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40 0.9300 . ?
C40 C41 1.358(12) . ?
C40 C43 1.363(13) . ?
C41 C58 1.373(13) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C47 1.416(14) . ?
C46 H46 0.9300 . ?
C46 C47 1.357(14) . ?
C47 H47 0.9300 . ?
C48 C51 1.463(14) . ?
C48 C52 1.384(14) . ?
C48 C57 1.364(15) . ?
C49 H49 0.9300 . ?
C49 C58 1.365(14) . ?
C50 H50 0.9300 . ?
C50 C56 1.391(13) . ?
C52 H52 0.9300 . ?
C52 C53 1.385(16) . ?
C53 H53 0.9300 . ?
C53 C55 1.361(17) . ?
C54 H54 0.9300 . ?
C54 C56 1.384(14) . ?
C55 C59B 1.63(2) . ?
C55 C60 1.349(17) . ?
C55 C59A 1.54(3) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C57 C60 1.379(16) . ?
C58 H58 0.9300 . ?
C60 H60 0.9300 . ?
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
O30 Mo2 O13 Mo5 -158.4(5) . . . 2_675 ?
O30 Mo2 O16 Mo4 157.4(6) . . . . ?
Cu1 N1 C7 N2 173.5(5) . . . . ?
Cu1 N1 C20 C19 -172.1(6) . . . . ?
Cu1 N1 C20 C50 7.7(15) . . . . ?
Cu1 O2 C6 C3 -158.7(5) . . . . ?
Cu1 O2 C6 O4 20.8(13) . . . . ?
Cu1 N3 C17 C27 -8.0(14) . . . . ?
Cu1 N3 C17 C38 176.7(6) . . . . ?
Cu1 N3 C42 N8 -175.9(6) . . . . ?
O1 Cu2 N4 C10 172.9(7) . . . . ?
O1 Cu2 N4 C12 -8.7(7) . . . . ?
O1 Cu2 N5 C1 -170.1(7) . . . . ?
O1 Cu2 N5 C35 5.6(8) . . . . ?
O1 Mo3 O5 Mo1 158.0(5) . . . . ?
O1 Mo3 O20 Mo6 -157.9(6) . . . 2_675 ?
N1 C20 C50 C56 -178.5(10) . . . . ?
C1 N5 C35 N7 0.8(10) . . . . ?
C1 C8 C16 C30 -0.3(14) . . . . ?
C1 C13 C22 C30 3.0(14) . . . . ?
Cu2 O1 Mo3 O5 70.0(9) . . . . ?
Cu2 O1 Mo3 O10 158.8(8) . . . . ?
Cu2 O1 Mo3 O20 -24.0(9) . . . . ?
Cu2 O1 Mo3 O22 -113.5(8) . . . 2_675 ?
Cu2 O1 Mo3 O27 -73.0(12) . . . 2_675 ?
Cu2 O1 Mo3 O29 118.0(10) . . . 2_675 ?
Cu2 N4 C10 C9 180.0(6) . . . . ?
Cu2 N4 C10 C11 0.4(13) . . . . ?
Cu2 N4 C12 N6 -179.5(5) . . . . ?
Cu2 N5 C35 N7 -175.7(6) . . . . ?
N2 C19 C20 N1 -2.8(10) . . . . ?
N2 C19 C20 C50 177.4(9) . . . . ?
N2 C19 C29 C54 -178.5(11) . . . . ?
C2 C3 C6 O2 176.1(8) . . . . ?
C2 C3 C6 O4 -3.3(12) . . . . ?
C2 C3 C24 C18 2.6(14) . . . . ?
O3 Mo4 O21B Mo6 -122(4) . . . . ?
O3 Mo4 O22 Mo3 153.8(6) . . . 2_675 ?
C3 C2 C15 C4 0.3(13) . . . . ?
N3 C17 C27 C45 -174.8(9) . . . . ?
N3 C17 C38 N8 -1.4(11) . . . . ?
N3 C17 C38 C46 179.2(9) . . . . ?
N4 C10 C11 C28 178.5(8) . . . . ?
C4 C5 N6 C9 -75.8(10) . . . . ?
C4 C5 N6 C12 100.2(9) . . . . ?
C4 C18 C24 C3 -0.8(14) . . . . ?
O5 Mo1 O12 Mo4 29.2(11) . . . . ?
O5 Mo1 O18 Mo2 -105.3(5) . . . . ?
O5 Mo3 O20 Mo6 100.3(6) . . . 2_675 ?
N5 C1 C8 C16 180.0(9) . . . . ?
N5 C1 C13 N7 1.4(9) . . . . ?
N5 C1 C13 C22 178.4(8) . . . . ?
C5 C4 C15 C2 -177.9(7) . . . . ?
C5 C4 C18 C24 178.1(8) . . . . ?
C5 N6 C9 C10 177.3(7) . . . . ?
C5 N6 C9 C23 -6.5(14) . . . . ?
C5 N6 C12 N4 -176.6(7) . . . . ?
O6 Mo1 O12 Mo4 -156.8(6) . . . . ?
O6 Mo1 O18 Mo2 154.3(5) . . . . ?
N6 C9 C10 N4 -1.3(9) . . . . ?
N6 C9 C10 C11 178.3(8) . . . . ?
N6 C9 C23 C33 -177.2(9) . . . . ?
C6 C3 C24 C18 -176.6(8) . . . . ?
O7 Mo6 O8 Mo2 153.3(5) . . . 2_675 ?
O7 Mo6 O14 Mo5 -155.5(6) . . . . ?
O7 Mo6 O21B Mo4 120(4) . . . . ?
N7 C13 C22 C30 179.0(9) . . . . ?
N7 C21 C26 C43 -76.7(11) . . . . ?
N7 C21 C26 C49 103.7(11) . . . . ?
C7 N1 C20 C19 2.4(10) . . . . ?
C7 N1 C20 C50 -177.7(11) . . . . ?
C7 N2 C19 C20 2.1(10) . . . . ?
C7 N2 C19 C29 -179.5(10) . . . . ?
C7 N2 C39 C14 112.6(10) . . . . ?
O8 Mo2 O13 Mo5 -56.9(6) 2_675 . . 2_675 ?
O8 Mo2 O16 Mo4 -15.5(11) 2_675 . . . ?
O8 Mo6 O14 Mo5 -54.5(6) . . . . ?
O8 Mo6 O21B Mo4 -61(4) . . . . ?
C8 C1 N5 Cu2 -3.9(14) . . . . ?
C8 C1 N5 C35 179.6(9) . . . . ?
C8 C1 C13 N7 -179.5(8) . . . . ?
C8 C1 C13 C22 -2.5(13) . . . . ?
C8 C16 C30 C22 0.9(15) . . . . ?
N8 C38 C46 C47 175.3(11) . . . . ?
O9 Mo1 O12 Mo4 102.3(6) . . . . ?
O9 Mo1 O18 Mo2 -33.5(9) . . . . ?
O9 Mo5 O10 Mo3 50.6(6) . . . . ?
C9 N6 C12 N4 0.0(10) . . . . ?
C9 C10 C11 C28 -1.0(13) . . . . ?
C9 C23 C33 C28 0.8(14) . . . . ?
O10 Mo3 O5 Mo1 59.0(6) . . . . ?
O10 Mo3 O20 Mo6 14.9(12) . . . 2_675 ?
O10 Mo5 O9 Mo1 -53.3(5) . . . . ?
C10 N4 C12 N6 -0.8(9) . . . . ?
C10 C9 C23 C33 -1.5(13) . . . . ?
C10 C11 C28 C33 0.3(13) . . . . ?
C11 C28 C33 C23 -0.2(15) . . . . ?
O12 Mo1 O18 Mo2 52.1(6) . . . . ?
O12 Mo4 O21B Mo6 138(4) . . . . ?
O12 Mo4 O22 Mo3 -29.9(11) . . . 2_675 ?
C12 N4 C10 C9 1.3(9) . . . . ?
C12 N4 C10 C11 -178.3(9) . . . . ?
C12 N6 C9 C10 0.8(9) . . . . ?
C12 N6 C9 C23 177.0(9) . . . . ?
O13 Mo2 O16 Mo4 -100.2(6) . . . . ?
O13 Mo5 O9 Mo1 30.2(9) 2_675 . . . ?
O13 Mo5 O10 Mo3 -105.5(6) 2_675 . . . ?
C13 C1 N5 Cu2 175.0(6) . . . . ?
C13 C1 N5 C35 -1.4(9) . . . . ?
C13 C1 C8 C16 1.0(13) . . . . ?
C13 N7 C21 C26 91.9(10) . . . . ?
C13 N7 C35 N5 0.1(10) . . . . ?
C13 C22 C30 C16 -2.2(14) . . . . ?
O14 Mo5 O9 Mo1 102.2(5) . . . . ?
O14 Mo5 O10 Mo3 -32.0(10) . . . . ?
O14 Mo6 O8 Mo2 50.2(6) . . . 2_675 ?
O14 Mo6 O21B Mo4 -138(4) . . . . ?
C14 C25 C34 C31 3.7(16) . . . . ?
O15 Mo5 O9 Mo1 -156.3(5) . . . . ?
O15 Mo5 O10 Mo3 151.9(6) . . . . ?
C15 C2 C3 C6 176.9(8) . . . . ?
C15 C2 C3 C24 -2.3(14) . . . . ?
C15 C4 C5 N6 -79.9(9) . . . . ?
C15 C4 C18 C24 -1.2(14) . . . . ?
O16 Mo2 O13 Mo5 99.7(6) . . . 2_675 ?
O16 Mo4 O21B Mo6 70(4) . . . . ?
O16 Mo4 O22 Mo3 -103.0(6) . . . 2_675 ?
C17 N3 C42 N8 -1.3(12) . . . . ?
C17 C27 C45 C47 -1.3(15) . . . . ?
C17 C38 C46 C47 -5.5(16) . . . . ?
O18 Mo1 O12 Mo4 -54.7(6) . . . . ?
O18 Mo2 O13 Mo5 18.7(10) . . . 2_675 ?
O18 Mo2 O16 Mo4 57.5(6) . . . . ?
C18 C4 C5 N6 100.8(9) . . . . ?
C18 C4 C15 C2 1.5(13) . . . . ?
O19 C36 C41 C40 -10.1(16) . . . . ?
O19 C36 C41 C58 165.9(11) . . . . ?
C19 N2 C7 N1 -0.6(10) . . . . ?
C19 N2 C39 C14 -65.6(11) . . . . ?
C19 C20 C50 C56 1.3(15) . . . . ?
C19 C29 C54 C56 1.9(18) . . . . ?
O20 Mo3 O5 Mo1 -98.6(6) . . . . ?
O20 Mo6 O8 Mo2 -106.4(6) 2_675 . . 2_675 ?
O20 Mo6 O14 Mo5 24.8(11) 2_675 . . . ?
O20 Mo6 O21B Mo4 20(4) 2_675 . . . ?
C20 N1 C7 N2 -1.2(10) . . . . ?
C20 C19 C29 C54 -0.4(16) . . . . ?
C20 C50 C56 C54 0.2(17) . . . . ?
O21B Mo4 O22 Mo3 40.8(12) . . . 2_675 ?
O21B Mo6 O8 Mo2 -25.5(12) . . . 2_675 ?
O21B Mo6 O14 Mo5 91.8(11) . . . . ?
C21 N7 C13 C1 -176.6(8) . . . . ?
C21 N7 C13 C22 6.9(15) . . . . ?
C21 N7 C35 N5 175.9(8) . . . . ?
C21 C26 C43 C40 -179.9(9) . . . . ?
C21 C26 C49 C58 179.0(12) . . . . ?
O22 Mo3 O5 Mo1 -12.3(12) 2_675 . . . ?
O22 Mo3 O20 Mo6 -58.6(7) 2_675 . . 2_675 ?
O22 Mo4 O21B Mo6 -20(4) . . . . ?
O23 C36 C41 C40 170.2(11) . . . . ?
O23 C36 C41 C58 -13.8(18) . . . . ?
C23 C9 C10 N4 -177.9(8) . . . . ?
C23 C9 C10 C11 1.7(13) . . . . ?
C24 C3 C6 O2 -4.7(12) . . . . ?
C24 C3 C6 O4 175.9(8) . . . . ?
C25 C14 C39 N2 -29.0(13) . . . . ?
C25 C14 C44 C37 5.2(16) . . . . ?
C26 C49 C58 C41 1(2) . . . . ?
O26 Mo2 O13 Mo5 7.1(5) . . . 2_675 ?
O26 Mo2 O16 Mo4 -37.2(6) . . . . ?
O26 Mo5 O9 Mo1 37.9(5) 2_675 . . . ?
O26 Mo5 O10 Mo3 -42.4(6) 2_675 . . . ?
O26 P009 O28 Mo1 52.8(7) . . . 2_675 ?
O26 P009 O28 Mo1 -127.2(7) 2_675 . . 2_675 ?
O26 P009 O28 Mo2 -0.2(5) 2_675 . . 2_675 ?
O26 P009 O28 Mo2 179.8(5) . . . 2_675 ?
O26 P009 O28 O26 180.000(4) . . . 2_675 ?
C27 C17 C38 N8 -177.2(9) . . . . ?
C27 C17 C38 C46 3.4(15) . . . . ?
C27 C45 C47 C46 -1.1(17) . . . . ?
O27 Mo3 O5 Mo1 -34.7(6) 2_675 . . . ?
O27 Mo3 O20 Mo6 4.3(6) 2_675 . . 2_675 ?
O27 Mo4 O22 Mo3 -8.4(5) . . . 2_675 ?
O27 Mo6 O8 Mo2 -45.6(6) . . . 2_675 ?
O27 Mo6 O14 Mo5 38.6(6) . . . . ?
O27 P009 O29 Mo1 -61.5(7) 2_675 . . 2_675 ?
O27 P009 O29 Mo1 118.5(7) . . . 2_675 ?
O27 P009 O29 Mo3 0.3(5) . . . 2_675 ?
O27 P009 O29 Mo3 -179.7(5) 2_675 . . 2_675 ?
O27 P009 O29 Mo5 -117.5(7) . . . 2_675 ?
O27 P009 O29 Mo5 62.5(7) 2_675 . . 2_675 ?
O28 Mo1 O12 Mo4 8.0(5) 2_675 . . . ?
O28 Mo1 O18 Mo2 -12.2(5) 2_675 . . . ?
O28 Mo2 O13 Mo5 34.8(6) 2_675 . . 2_675 ?
O28 Mo2 O16 Mo4 -4.3(5) 2_675 . . . ?
O28 P009 O26 Mo2 -0.2(5) 2_675 . . . ?
O28 P009 O26 Mo2 179.8(5) . . . . ?
O28 P009 O26 Mo5 -53.9(7) . . . 2_675 ?
O28 P009 O26 Mo5 126.1(7) 2_675 . . 2_675 ?
O28 P009 O26 O28 180.000(3) . . . 2_675 ?
C29 C19 C20 N1 178.6(8) . . . . ?
C29 C19 C20 C50 -1.2(14) . . . . ?
C29 C54 C56 C50 -1.9(19) . . . . ?
O29 Mo1 O12 Mo4 38.4(6) 2_675 . . . ?
O29 Mo1 O18 Mo2 -40.8(6) 2_675 . . . ?
O29 Mo3 O5 Mo1 -4.1(5) 2_675 . . . ?
O29 Mo3 O20 Mo6 35.4(6) 2_675 . . 2_675 ?
O29 Mo5 O9 Mo1 9.8(5) 2_675 . . . ?
O29 Mo5 O10 Mo3 -11.6(5) 2_675 . . . ?
O29 P009 O27 Mo3 -0.4(5) . . . 2_675 ?
O29 P009 O27 Mo3 179.6(5) 2_675 . . 2_675 ?
O29 P009 O27 Mo4 121.3(7) . . . . ?
O29 P009 O27 Mo4 -58.7(7) 2_675 . . . ?
O29 P009 O27 Mo6 -121.9(6) . . . . ?
O29 P009 O27 Mo6 58.1(6) 2_675 . . . ?
C31 C37 C44 C14 -2.1(17) . . . . ?
C32 C31 C34 C25 -175.7(10) . . . . ?
C32 C31 C37 C44 175.0(10) . . . . ?
C34 C31 C32 O11 -7.1(14) . . . . ?
C34 C31 C32 O17 174.9(10) . . . . ?
C34 C31 C37 C44 -0.3(16) . . . . ?
C35 N7 C13 C1 -0.9(9) . . . . ?
C35 N7 C13 C22 -177.5(10) . . . . ?
C35 N7 C21 C26 -83.2(10) . . . . ?
C36 C41 C58 C49 -177.2(12) . . . . ?
C37 C31 C32 O11 177.8(9) . . . . ?
C37 C31 C32 O17 -0.3(16) . . . . ?
C37 C31 C34 C25 -0.5(16) . . . . ?
C38 N8 C42 N3 0.5(13) . . . . ?
C38 N8 C59B C55 170.1(14) . . . . ?
C38 N8 C59A C55 146.5(14) . . . . ?
C38 C17 C27 C45 0.1(15) . . . . ?
C38 C46 C47 C45 4.3(17) . . . . ?
C39 N2 C7 N1 -179.1(7) . . . . ?
C39 N2 C19 C20 -179.4(7) . . . . ?
C39 N2 C19 C29 -1.1(16) . . . . ?
C39 C14 C25 C34 178.0(9) . . . . ?
C39 C14 C44 C37 -178.6(10) . . . . ?
C40 C41 C58 C49 -1.0(19) . . . . ?
C41 C40 C43 C26 0.5(17) . . . . ?
C42 N3 C17 C27 177.0(10) . . . . ?
C42 N3 C17 C38 1.7(11) . . . . ?
C42 N8 C38 C17 0.6(12) . . . . ?
C42 N8 C38 C46 179.9(11) . . . . ?
C42 N8 C59B C55 -2(3) . . . . ?
C42 N8 C59A C55 -63(3) . . . . ?
C43 C26 C49 C58 -0.6(19) . . . . ?
C43 C40 C41 C36 176.2(10) . . . . ?
C43 C40 C41 C58 0.1(17) . . . . ?
C44 C14 C25 C34 -6.0(16) . . . . ?
C44 C14 C39 N2 154.9(9) . . . . ?
C48 C52 C53 C55 6(2) . . . . ?
C48 C57 C60 C55 0(3) . . . . ?
C49 C26 C43 C40 -0.2(16) . . . . ?
C51 C48 C52 C53 179.0(11) . . . . ?
C51 C48 C57 C60 178.3(13) . . . . ?
C52 C48 C51 O24 -177.0(11) . . . . ?
C52 C48 C51 O25 3.9(16) . . . . ?
C52 C48 C57 C60 -2(2) . . . . ?
C52 C53 C55 C59B 164.9(14) . . . . ?
C52 C53 C55 C60 -8(2) . . . . ?
C52 C53 C55 C59A 176.9(15) . . . . ?
C53 C55 C59B N8 100.9(19) . . . . ?
C53 C55 C60 C57 5(2) . . . . ?
C53 C55 C59A N8 136.6(19) . . . . ?
C57 C48 C51 O24 2.3(18) . . . . ?
C57 C48 C51 O25 -176.8(12) . . . . ?
C57 C48 C52 C53 -0.3(18) . . . . ?
C59B N8 C38 C17 -174.1(14) . . . . ?
C59B N8 C38 C46 5(2) . . . . ?
C59B N8 C42 N3 173.4(19) . . . . ?
C59B C55 C60 C57 -168.9(15) . . . . ?
C60 C55 C59B N8 -87(2) . . . . ?
C60 C55 C59A N8 -37(4) . . . . ?
O21A Mo4 O22 Mo3 61.7(10) . . . 2_675 ?
O21A Mo6 O8 Mo2 -54(3) . . . 2_675 ?
O21A Mo6 O14 Mo5 109.7(9) . . . . ?
C59A N8 C38 C17 154(2) . . . . ?
C59A N8 C38 C46 -26(3) . . . . ?
C59A N8 C42 N3 -155.7(16) . . . . ?
C59A C55 C60 C57 178(2) . . . . ?
