#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:36:20 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236288 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/65/7236540.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_7236540
loop_
_publ_author_name
'Huang, Qing'
'Wei, Tao'
'Zhang, Mi'
'Dong, Long-Zhang'
'Zhang, A-Man'
'Li, Shun-Li'
'Liu, Wen-Jing'
'Liu, Jiang'
'Lan, Ya-Qian'
_publ_section_title
;
 A highly stable polyoxometalate-based metal--organic framework with
 π--π stacking for enhancing lithium ion battery performance
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              8477
_journal_paper_doi               10.1039/C7TA00900C
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety
'0.5(C180 H120 Mo24 N60 O80 P2 Zn8), 2(C18 H12 N6), 2(H2 O)'
_chemical_formula_sum            'C126 H88 Mo12 N42 O42 P Zn4'
_chemical_formula_weight         4306.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc1n5jn0
_audit_creation_date             2016-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-12-27 deposited with the CCDC.
2017-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.970(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.409(6)
_cell_length_b                   11.458(4)
_cell_length_c                   33.879(10)
_cell_measurement_reflns_used    7833
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.654
_cell_measurement_theta_min      2.104
_cell_volume                     7016(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            39309
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.888
_diffrn_reflns_theta_max         24.888
_diffrn_reflns_theta_min         1.777
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.811
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1123 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.7261.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_description       plate
_exptl_crystal_F_000             4226
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         11978
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+45.0860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7797
_reflns_number_total             11978
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ta00900c2.cif
_cod_data_source_block           NNU-11
_cod_database_code               7236540
_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
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O19) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
3.a Riding coordinates:
 O21W(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C2(H2), C20(H20), C21(H21), C30(H30), C37(H37), C28(H28), C38(H38),
 C1(H1), C39(H39), C31(H31), C12(H12), C18(H18), C41(H41), C33(H33), C23(H23),
 C36(H36), C15(H15), C5(H5), C10(H10), C45(H45), C19(H19), C56(H56), C49(H49),
 C4(H4), C13(H13), C59(H59), C61(H61), C34(H34), C35(H35), C48(H48), C58(H58),
 C57(H57), C16(H16), C17(H17), C62(H62), C11(H11), C47(H47), C64(H64), C63(H63),
  C51(H51), C46(H46)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.37770(5) 0.59250(7) 0.34048(3) 0.0247(2) Uani 1 1 d . . .
Mo4 Mo 0.43847(5) 0.59307(7) 0.24785(3) 0.0253(2) Uani 1 1 d . . .
Mo6 Mo 0.27830(5) 0.20888(7) 0.20856(3) 0.0312(2) Uani 1 1 d . . .
Mo3 Mo 0.33281(5) 0.81353(7) 0.27285(3) 0.0353(3) Uani 1 1 d . . .
Mo5 Mo 0.39491(5) 0.43101(9) 0.19576(3) 0.0311(2) Uani 1 1 d . . .
Mo2 Mo 0.28787(5) 0.43099(9) 0.35458(3) 0.0293(2) Uani 1 1 d . . .
Zn2 Zn 0.40565(6) 0.30033(9) 0.29360(3) 0.0210(3) Uani 1 1 d . . .
Zn1 Zn 0.30130(7) 0.72842(13) 0.16992(4) 0.0476(4) Uani 1 1 d . . .
P1 P 0.2500 0.5119(3) 0.2500 0.0132(7) Uani 1 2 d S T P
O8 O 0.3758(3) 0.4266(5) 0.33007(18) 0.0203(14) Uani 1 1 d . . .
O3 O 0.3752(3) 0.5984(6) 0.19446(19) 0.0292(16) Uani 1 1 d . U .
O7 O 0.3131(4) 0.2234(5) 0.2679(2) 0.0300(17) Uani 1 1 d . . .
N13 N 0.4982(4) 0.2158(7) 0.2735(3) 0.029(2) Uani 1 1 d . . .
N7 N 0.4000(5) 0.8143(9) 0.1600(3) 0.040(2) Uani 1 1 d . . .
O1 O 0.2707(4) 0.7991(5) 0.2186(2) 0.0343(18) Uani 1 1 d . . .
O2 O 0.4114(4) 0.7601(6) 0.2524(2) 0.0322(17) Uani 1 1 d . . .
O5 O 0.3170(3) 0.5895(5) 0.26904(18) 0.0171(14) Uani 1 1 d . . .
O6 O 0.4256(3) 0.4270(5) 0.25428(19) 0.0242(15) Uani 1 1 d . . .
O20 O 0.2239(4) 0.2616(6) 0.1614(2) 0.0357(19) Uani 1 1 d . . .
N1 N 0.2386(5) 0.8181(9) 0.1186(3) 0.042(3) Uani 1 1 d . . .
N6 N -0.0536(5) 0.7916(7) -0.1507(3) 0.030(2) Uani 1 1 d . . .
O10 O 0.4645(3) 0.5925(5) 0.31024(19) 0.0228(15) Uani 1 1 d . . .
O11 O 0.2747(4) 0.5990(6) 0.34615(19) 0.0300(17) Uani 1 1 d . . .
O14 O 0.4270(4) 0.6093(7) 0.3862(2) 0.046(2) Uani 1 1 d . . .
C40 C 0.6213(5) 0.1002(9) 0.2573(3) 0.030(2) Uani 1 1 d . . .
O19 O 0.2848(4) 0.0644(7) 0.2009(2) 0.0452(19) Uani 1 1 d . U .
C29 C -0.0655(6) 0.9034(9) -0.1476(3) 0.031(2) Uani 1 1 d . . .
H29 H -0.0966 0.9404 -0.1687 0.038 Uiso 1 1 calc R . .
N8 N 0.6646(5) 0.8971(7) 0.1502(3) 0.035(2) Uani 1 1 d . . .
O12 O 0.3649(4) 0.7606(6) 0.3234(2) 0.0338(18) Uani 1 1 d . . .
O4 O 0.2721(3) 0.4351(5) 0.21671(18) 0.0208(14) Uani 1 1 d . . .
C42 C 0.6899(6) 0.0381(9) 0.2516(3) 0.028(2) Uani 1 1 d . . .
N15 N 0.6862(4) -0.0789(7) 0.2509(3) 0.029(2) Uani 1 1 d . . .
O13 O 0.3483(4) 0.9571(7) 0.2777(2) 0.046(2) Uani 1 1 d . U .
N3 N 0.0850(5) 0.9260(7) -0.0157(2) 0.029(2) Uani 1 1 d . . .
C2 C 0.4784(6) 0.9819(10) 0.1619(3) 0.038(3) Uani 1 1 d . . .
H2 H 0.4832 1.0623 0.1651 0.046 Uiso 1 1 calc R . .
O18 O 0.3204(4) 0.4286(9) 0.1452(2) 0.056(3) Uani 1 1 d . . .
C27 C 0.0108(6) 0.9165(9) -0.0826(3) 0.031(2) Uani 1 1 d . . .
C20 C 0.2252(6) 0.9336(11) 0.1172(3) 0.044(3) Uani 1 1 d . . .
H20 H 0.2442 0.9761 0.1402 0.053 Uiso 1 1 calc R . .
C21 C 0.1866(6) 0.9947(10) 0.0854(3) 0.036(3) Uani 1 1 d . . .
H21 H 0.1814 1.0753 0.0866 0.043 Uiso 1 1 calc R . .
C24 C 0.1149(5) 0.9910(8) 0.0156(3) 0.027(2) Uani 1 1 d . . .
O15 O 0.3189(5) 0.4134(8) 0.4035(2) 0.055(2) Uani 1 1 d . . .
O9 O 0.3676(4) 0.2628(7) 0.2016(2) 0.0389(19) Uani 1 1 d . . .
C30 C -0.0115(6) 0.7373(8) -0.1193(3) 0.034(3) Uani 1 1 d . . .
H30 H -0.0027 0.6576 -0.1209 0.041 Uiso 1 1 calc R . .
N4 N 0.0401(5) 1.1002(7) -0.0491(2) 0.029(2) Uani 1 1 d . . .
N14 N 0.7500 0.1021(10) 0.2500 0.032(3) Uani 1 2 d S T P
N10 N 0.7385(5) 1.0640(8) 0.1471(3) 0.036(2) Uani 1 1 d . . .
C43 C 0.7500 -0.1323(12) 0.2500 0.032(4) Uani 1 2 d S T P
C44 C 0.7500 -0.2624(12) 0.2500 0.031(4) Uani 1 2 d S T P
N20 N 0.5157(7) -0.2023(10) 0.0332(4) 0.075(4) Uani 1 1 d . . .
C37 C 0.5606(6) 0.2738(9) 0.2738(4) 0.040(3) Uani 1 1 d . . .
H37 H 0.5623 0.3532 0.2795 0.048 Uiso 1 1 calc R . .
N9 N 0.6107(5) 1.0854(8) 0.1497(3) 0.037(2) Uani 1 1 d . . .
C22 C 0.1556(5) 0.9328(8) 0.0512(3) 0.026(2) Uani 1 1 d . . .
C8 C 0.7280(6) 0.9505(10) 0.1494(3) 0.034(3) Uani 1 1 d . . .
C28 C -0.0343(6) 0.9703(9) -0.1143(3) 0.032(3) Uani 1 1 d . . .
H28 H -0.0439 1.0499 -0.1136 0.039 Uiso 1 1 calc R . .
C9 C 0.7949(6) 0.8755(10) 0.1524(3) 0.034(3) Uani 1 1 d . . .
C3 C 0.5354(6) 0.9168(9) 0.1530(3) 0.032(2) Uani 1 1 d . . .
C38 C 0.4956(6) 0.1013(8) 0.2641(3) 0.032(3) Uani 1 1 d . . .
H38 H 0.4514 0.0611 0.2631 0.038 Uiso 1 1 calc R . .
C1 C 0.4127(6) 0.9263(10) 0.1663(3) 0.039(3) Uani 1 1 d . . .
H1 H 0.3757 0.9713 0.1740 0.047 Uiso 1 1 calc R . .
C39 C 0.5566(6) 0.0415(8) 0.2561(3) 0.033(3) Uani 1 1 d . . .
H39 H 0.5533 -0.0376 0.2499 0.039 Uiso 1 1 calc R . .
C54 C 0.5540(7) -0.1073(13) 0.0448(4) 0.056(4) Uani 1 1 d . . .
N16 N 0.7500 -0.5046(13) 0.2500 0.089(7) Uani 1 2 d S T P
N2 N 0.1090(5) 1.1091(7) 0.0165(3) 0.032(2) Uani 1 1 d . . .
C31 C 0.0189(7) 0.7974(9) -0.0849(3) 0.042(3) Uani 1 1 d . . .
H31 H 0.0453 0.7570 -0.0630 0.051 Uiso 1 1 calc R . .
C26 C 0.0467(6) 0.9834(8) -0.0472(3) 0.028(2) Uani 1 1 d . . .
O16 O 0.5241(4) 0.6109(7) 0.2404(3) 0.047(2) Uani 1 1 d . . .
C12 C 0.9244(7) 0.8492(11) 0.1616(4) 0.049(3) Uani 1 1 d . . .
H12 H 0.9713 0.8821 0.1642 0.059 Uiso 1 1 calc R . .
C18 C 0.6274(8) 1.3301(11) 0.1510(5) 0.068(5) Uani 1 1 d . . .
H18 H 0.5866 1.2998 0.1600 0.082 Uiso 1 1 calc R . .
C32 C 0.0780(6) 1.2877(8) -0.0199(3) 0.031(2) Uani 1 1 d . . .
C6 C 0.6074(7) 0.9694(10) 0.1503(3) 0.036(3) Uani 1 1 d . . .
C41 C 0.6231(6) 0.2196(9) 0.2658(3) 0.034(3) Uani 1 1 d . . .
H41 H 0.6662 0.2623 0.2660 0.041 Uiso 1 1 calc R . .
C33 C 0.0670(7) 1.3390(11) -0.0569(3) 0.045(3) Uani 1 1 d . . .
H33 H 0.0536 1.2957 -0.0804 0.054 Uiso 1 1 calc R . .
C25 C 0.0747(6) 1.1586(8) -0.0174(3) 0.027(2) Uani 1 1 d . . .
N5 N 0.0911(6) 1.5291(9) -0.0259(4) 0.057(3) Uani 1 1 d . . .
C23 C 0.1658(7) 0.8111(9) 0.0517(3) 0.040(3) Uani 1 1 d . . .
H23 H 0.1443 0.7657 0.0298 0.048 Uiso 1 1 calc R . .
C36 C 0.0912(7) 1.3564(10) 0.0137(4) 0.047(3) Uani 1 1 d . . .
H36 H 0.0964 1.3237 0.0392 0.056 Uiso 1 1 calc R . .
N11 N 0.9208(5) 0.7356(10) 0.1646(3) 0.053(3) Uani 1 1 d . . .
C15 C 0.7418(9) 1.3054(12) 0.1284(6) 0.080(5) Uani 1 1 d . . .
H15 H 0.7805 1.2608 0.1225 0.096 Uiso 1 1 calc R . .
C5 C 0.4555(7) 0.7512(11) 0.1498(4) 0.052(3) Uani 1 1 d . . .
H5 H 0.4480 0.6718 0.1452 0.062 Uiso 1 1 calc R . .
C52 C 0.4539(8) -0.0057(12) 0.0502(4) 0.050(3) Uani 1 1 d . . .
C55 C 0.6358(7) -0.1096(13) 0.0457(4) 0.056(4) Uani 1 1 d . . .
C10 C 0.7886(7) 0.7543(11) 0.1540(4) 0.058(4) Uani 1 1 d . . .
H10 H 0.7426 0.7182 0.1508 0.070 Uiso 1 1 calc R . .
C45 C 0.6845(7) -0.3253(10) 0.2426(4) 0.053(4) Uani 1 1 d . . .
H45 H 0.6392 -0.2869 0.2379 0.063 Uiso 1 1 calc R . .
C19 C 0.2082(6) 0.7605(10) 0.0852(3) 0.037(3) Uani 1 1 d . . .
H19 H 0.2164 0.6805 0.0845 0.045 Uiso 1 1 calc R . .
C56 C 0.6757(8) -0.0082(13) 0.0502(4) 0.058(4) Uani 1 1 d . . .
H56 H 0.6536 0.0637 0.0527 0.069 Uiso 1 1 calc R . .
C7 C 0.6772(6) 1.1280(10) 0.1467(3) 0.038(3) Uani 1 1 d . . .
N18 N 0.5253(6) -0.0058(10) 0.0530(3) 0.049(3) Uani 1 1 d . . .
C14 C 0.6820(7) 1.2559(10) 0.1425(4) 0.049(3) Uani 1 1 d . . .
C50 C 0.4193(8) 0.1055(14) 0.0610(4) 0.061(4) Uani 1 1 d . . .
C49 C 0.3438(9) 0.1168(16) 0.0563(5) 0.083(5) Uani 1 1 d . . .
H49 H 0.3125 0.0551 0.0469 0.100 Uiso 1 1 calc R . .
C4 C 0.5225(7) 0.7975(10) 0.1458(3) 0.041(3) Uani 1 1 d . . .
H4 H 0.5588 0.7504 0.1383 0.049 Uiso 1 1 calc R . .
O17 O 0.4715(4) 0.4162(9) 0.1773(2) 0.060(3) Uani 1 1 d . . .
N19 N 0.4094(6) -0.0957(11) 0.0405(4) 0.061(3) Uani 1 1 d . . .
N22 N 0.7884(7) -0.1163(18) 0.0483(5) 0.092(5) Uani 1 1 d . . .
C13 C 0.8657(6) 0.9234(10) 0.1552(3) 0.039(3) Uani 1 1 d . . .
H13 H 0.8724 1.0033 0.1528 0.046 Uiso 1 1 calc R . .
C59 C 0.6722(9) -0.2146(15) 0.0453(5) 0.081(5) Uani 1 1 d . . .
H59 H 0.6474 -0.2854 0.0452 0.098 Uiso 1 1 calc R . .
C61 C 0.3233(11) -0.2862(17) 0.0087(7) 0.114(7) Uani 1 1 d . . .
H61 H 0.3001 -0.2194 0.0158 0.137 Uiso 1 1 calc R . .
C53 C 0.4428(9) -0.1923(13) 0.0299(5) 0.071(4) Uani 1 1 d . . .
C34 C 0.0767(7) 1.4593(10) -0.0578(4) 0.047(3) Uani 1 1 d . . .
H34 H 0.0729 1.4940 -0.0829 0.056 Uiso 1 1 calc R . .
C35 C 0.0966(8) 1.4765(10) 0.0088(4) 0.060(4) Uani 1 1 d . . .
H35 H 0.1047 1.5225 0.0318 0.071 Uiso 1 1 calc R . .
N12 N 0.6883(10) 1.4987(11) 0.1311(7) 0.130(7) Uani 1 1 d . . .
C48 C 0.3156(11) 0.223(2) 0.0661(9) 0.178(15) Uani 1 1 d . . .
H48 H 0.2647 0.2323 0.0628 0.214 Uiso 1 1 calc R . .
C58 C 0.7468(9) -0.210(2) 0.0450(6) 0.101(7) Uani 1 1 d . . .
H58 H 0.7701 -0.2806 0.0421 0.121 Uiso 1 1 calc R . .
C57 C 0.7523(9) -0.0184(18) 0.0509(4) 0.078(5) Uani 1 1 d . . .
H57 H 0.7798 0.0503 0.0534 0.094 Uiso 1 1 calc R . .
C16 C 0.7392(12) 1.4266(15) 0.1239(8) 0.129(9) Uani 1 1 d . . .
H16 H 0.7788 1.4603 0.1146 0.155 Uiso 1 1 calc R . .
C17 C 0.6338(9) 1.4486(12) 0.1462(7) 0.098(7) Uani 1 1 d . . .
H17 H 0.5982 1.4966 0.1539 0.118 Uiso 1 1 calc R . .
C62 C 0.2809(14) -0.385(2) -0.0078(10) 0.177(14) Uani 1 1 d . . .
H62 H 0.2296 -0.3794 -0.0136 0.213 Uiso 1 1 calc R . .
C11 C 0.8532(8) 0.6898(12) 0.1607(5) 0.064(4) Uani 1 1 d . . .
H11 H 0.8494 0.6092 0.1627 0.077 Uiso 1 1 calc R . .
C47 C 0.4281(13) 0.298(2) 0.0840(12) 0.23(2) Uani 1 1 d . . .
H47 H 0.4572 0.3620 0.0940 0.278 Uiso 1 1 calc R . .
C64 C 0.4249(13) -0.386(2) -0.0023(14) 0.27(3) Uani 1 1 d . . .
H64 H 0.4755 -0.3895 -0.0021 0.323 Uiso 1 1 calc R . .
C63 C 0.3796(18) -0.476(2) -0.0190(17) 0.33(3) Uani 1 1 d . . .
H63 H 0.3983 -0.5342 -0.0334 0.400 Uiso 1 1 calc R . .
N21 N 0.3107(14) -0.4803(19) -0.0147(14) 0.28(2) Uani 1 1 d . . .
C60 C 0.3968(10) -0.2921(15) 0.0136(8) 0.123(9) Uani 1 1 d . . .
C51 C 0.4638(10) 0.1970(17) 0.0748(7) 0.114(8) Uani 1 1 d . . .
H51 H 0.5151 0.1925 0.0780 0.137 Uiso 1 1 calc R . .
N17 N 0.3576(10) 0.3089(19) 0.0794(10) 0.251(19) Uani 1 1 d . . .
C46 C 0.6873(8) -0.4442(11) 0.2421(6) 0.079(5) Uani 1 1 d . . .
H46 H 0.6430 -0.4852 0.2359 0.094 Uiso 1 1 calc R . .
O21W O 0.3437(12) 0.567(2) 0.0947(7) 0.228(11) Uani 1 1 d . . .
H21A H 0.3647 0.6329 0.0998 0.343 Uiso 1 1 d R . .
H21B H 0.3321 0.5577 0.0694 0.343 Uiso 1 1 d R . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O8 Mo1 Mo2 48.69(18) . .
O8 Mo1 O5 79.5(2) . .
O8 Mo1 O10 84.1(2) . .
O8 Mo1 O11 94.1(3) . .
O8 Mo1 O12 153.2(3) . .
O5 Mo1 Mo2 89.14(13) . .
O10 Mo1 Mo2 132.63(18) . .
O10 Mo1 O5 76.2(2) . .
O11 Mo1 Mo2 48.6(2) . .
O11 Mo1 O5 80.2(2) . .
O11 Mo1 O10 156.2(3) . .
O11 Mo1 O12 85.9(3) . .
O14 Mo1 Mo2 99.6(3) . .
O14 Mo1 O8 105.9(3) . .
O14 Mo1 O5 171.3(3) . .
O14 Mo1 O10 97.3(3) . .
O14 Mo1 O11 105.9(3) . .
O14 Mo1 O12 99.9(3) . .
O12 Mo1 Mo2 133.9(2) . .
O12 Mo1 O5 74.0(2) . .
O12 Mo1 O10 85.2(3) . .
O3 Mo4 Mo5 48.5(2) . .
O3 Mo4 O2 85.9(3) . .
O3 Mo4 O5 81.8(2) . .
O3 Mo4 O10 157.3(3) . .
O2 Mo4 Mo5 134.0(2) . .
O2 Mo4 O5 75.0(2) . .
O2 Mo4 O10 86.4(3) . .
O5 Mo4 Mo5 90.35(13) . .
O6 Mo4 Mo5 48.77(19) . .
O6 Mo4 O3 94.0(3) . .
O6 Mo4 O2 154.0(3) . .
O6 Mo4 O5 79.3(2) . .
O6 Mo4 O10 83.8(3) . .
O10 Mo4 Mo5 132.46(17) . .
O10 Mo4 O5 75.6(2) . .
O16 Mo4 Mo5 99.5(3) . .
O16 Mo4 O3 105.7(3) . .
O16 Mo4 O2 98.8(3) . .
O16 Mo4 O5 170.0(3) . .
O16 Mo4 O6 106.2(3) . .
O16 Mo4 O10 96.5(3) . .
O7 Mo6 Mo6 37.38(19) 2 2
O7 Mo6 Mo6 37.5(2) . 2
O7 Mo6 O7 74.0(3) . 2
O20 Mo6 Mo6 123.9(2) . 2
O20 Mo6 O7 150.8(3) . .
O20 Mo6 O7 87.6(3) . 2
O19 Mo6 Mo6 100.5(3) . 2
O19 Mo6 O7 103.5(3) . 2
O19 Mo6 O7 102.6(3) . .
O19 Mo6 O20 103.6(4) . .
O19 Mo6 O9 102.8(4) . .
O9 Mo6 Mo6 124.9(2) . 2
O9 Mo6 O7 88.7(3) . .
O9 Mo6 O7 151.1(3) . 2
O9 Mo6 O20 97.7(3) . .
O1 Mo3 Mo3 37.6(2) . 2
O1 Mo3 Mo3 37.4(2) 2 2
O1 Mo3 O1 74.1(4) . 2
O2 Mo3 Mo3 125.3(2) . 2
O2 Mo3 O1 88.8(3) . .
O2 Mo3 O1 151.5(3) . 2
O12 Mo3 Mo3 125.3(2) . 2
O12 Mo3 O1 89.1(3) . 2
O12 Mo3 O1 151.6(3) . .
O12 Mo3 O2 96.2(3) . .
O13 Mo3 Mo3 100.3(3) . 2
O13 Mo3 O1 103.4(3) . .
O13 Mo3 O1 102.6(3) . 2
O13 Mo3 O2 103.6(4) . .
O13 Mo3 O12 102.6(3) . .
O3 Mo5 Mo4 48.74(19) . .
O3 Mo5 O6 93.6(3) . .
O3 Mo5 O4 79.3(2) . .
O3 Mo5 O18 84.2(3) . .
O3 Mo5 O9 153.6(3) . .
O6 Mo5 Mo4 48.07(18) . .
O6 Mo5 O4 79.3(2) . .
O6 Mo5 O18 153.5(3) . .
O6 Mo5 O9 84.7(3) . .
O4 Mo5 Mo4 88.42(14) . .
O18 Mo5 Mo4 132.5(3) . .
O18 Mo5 O4 74.4(3) . .
O18 Mo5 O9 85.8(4) . .
O9 Mo5 Mo4 132.3(2) . .
O9 Mo5 O4 74.5(2) . .
O17 Mo5 Mo4 99.0(3) . .
O17 Mo5 O3 105.1(4) . .
O17 Mo5 O6 106.2(3) . .
O17 Mo5 O4 172.6(3) . .
O17 Mo5 O18 99.8(4) . .
O17 Mo5 O9 100.7(4) . .
O8 Mo2 Mo1 47.92(18) . .
O8 Mo2 O20 85.2(3) . 2
O8 Mo2 O4 80.6(2) . 2
O8 Mo2 O18 155.5(3) . 2
O20 Mo2 Mo1 132.7(2) 2 .
O20 Mo2 O4 75.4(2) 2 2
O11 Mo2 Mo1 48.3(2) . .
O11 Mo2 O8 93.0(3) . .
O11 Mo2 O20 154.8(3) . 2
O11 Mo2 O4 79.5(2) . 2
O11 Mo2 O18 85.3(3) . 2
O4 Mo2 Mo1 89.32(14) 2 .
O18 Mo2 Mo1 133.2(3) 2 .
O18 Mo2 O20 86.1(4) 2 2
O18 Mo2 O4 75.0(3) 2 2
O15 Mo2 Mo1 99.2(3) . .
O15 Mo2 O8 105.4(3) . .
O15 Mo2 O20 98.7(4) . 2
O15 Mo2 O11 106.0(4) . .
O15 Mo2 O4 171.4(3) . 2
O15 Mo2 O18 98.6(4) . 2
O8 Zn2 N13 145.0(3) . .
O8 Zn2 O6 89.6(2) . .
O8 Zn2 N6 84.6(3) . 4_666
O7 Zn2 O8 106.0(3) . .
O7 Zn2 N13 109.0(3) . .
O7 Zn2 O6 106.0(3) . .
O7 Zn2 N6 107.1(3) . 4_666
O6 Zn2 N13 82.2(3) . .
O6 Zn2 N6 146.6(3) . 4_666
N6 Zn2 N13 83.9(3) 4_666 .
O3 Zn1 N7 83.2(3) . .
O3 Zn1 N1 150.7(4) . .
N7 Zn1 N1 89.7(3) . .
O1 Zn1 O3 103.0(3) . .
O1 Zn1 N7 108.7(3) . .
O1 Zn1 N1 106.2(4) . .
O1 Zn1 O11 103.1(3) . 2
O11 Zn1 O3 87.1(3) 2 .
O11 Zn1 N7 148.1(4) 2 .
O11 Zn1 N1 84.1(3) 2 .
O5 P1 O5 110.4(5) . 2
O4 P1 O5 108.7(3) 2 .
O4 P1 O5 109.2(3) 2 2
O4 P1 O5 108.7(3) . 2
O4 P1 O5 109.2(3) . .
O4 P1 O4 110.6(5) 2 .
Mo1 O8 Mo2 83.4(2) . .
Mo1 O8 Zn2 144.0(3) . .
Mo2 O8 Zn2 127.9(3) . .
Mo4 O3 Zn1 128.3(4) . .
Mo5 O3 Mo4 82.7(2) . .
Mo5 O3 Zn1 144.8(3) . .
Mo6 O7 Mo6 105.1(3) . 2
Zn2 O7 Mo6 125.7(4) . 2
Zn2 O7 Mo6 124.6(4) . .
C37 N13 Zn2 120.2(7) . .
C37 N13 C38 118.8(9) . .
C38 N13 Zn2 120.7(7) . .
C1 N7 Zn1 123.5(8) . .
C1 N7 C5 116.3(10) . .
C5 N7 Zn1 120.0(8) . .
Mo3 O1 Mo3 105.0(4) . 2
Mo3 O1 Zn1 125.3(3) 2 .
Mo3 O1 Zn1 126.3(4) . .
Mo3 O2 Mo4 125.4(3) . .
Mo1 O5 Mo4 91.1(2) . .
P1 O5 Mo1 126.1(3) . .
P1 O5 Mo4 125.3(3) . .
Mo4 O6 Mo5 83.2(3) . .
Mo4 O6 Zn2 144.2(3) . .
Mo5 O6 Zn2 128.5(3) . .
Mo6 O20 Mo2 124.7(4) . 2
C20 N1 Zn1 124.2(8) . .
C19 N1 Zn1 121.4(8) . .
C19 N1 C20 114.3(9) . .
C29 N6 Zn2 120.8(7) . 4_565
C29 N6 C30 118.0(9) . .
C30 N6 Zn2 121.1(7) . 4_565
Mo1 O10 Mo4 117.2(3) . .
Mo1 O11 Mo2 83.1(3) . .
Mo1 O11 Zn1 129.3(4) . 2
Mo2 O11 Zn1 144.6(4) . 2
C39 C40 C42 121.1(9) . .
C39 C40 C41 118.4(9) . .
C41 C40 C42 120.4(9) . .
N6 C29 H29 118.1 . .
N6 C29 C28 123.8(10) . .
C28 C29 H29 118.1 . .
C8 N8 C6 114.3(9) . .
Mo3 O12 Mo1 126.3(3) . .
Mo2 O4 Mo5 89.0(2) 2 .
P1 O4 Mo5 126.7(3) . .
P1 O4 Mo2 126.7(3) . 2
N15 C42 C40 115.8(9) . .
N14 C42 C40 118.0(9) . .
N14 C42 N15 126.0(9) . .
C43 N15 C42 114.7(9) . .
C24 N3 C26 116.0(8) . .
C3 C2 H2 120.3 . .
C3 C2 C1 119.3(11) . .
C1 C2 H2 120.3 . .
Mo5 O18 Mo2 121.6(4) . 2
C28 C27 C31 117.1(10) . .
C28 C27 C26 121.0(9) . .
C31 C27 C26 121.8(9) . .
N1 C20 H20 116.7 . .
N1 C20 C21 126.6(11) . .
C21 C20 H20 116.7 . .
C20 C21 H21 121.1 . .
C20 C21 C22 117.8(11) . .
C22 C21 H21 121.1 . .
N3 C24 C22 118.4(9) . .
N3 C24 N2 123.7(9) . .
N2 C24 C22 117.9(9) . .
Mo6 O9 Mo5 126.1(4) . .
N6 C30 H30 119.4 . .
N6 C30 C31 121.3(9) . .
C31 C30 H30 119.4 . .
C25 N4 C26 116.2(9) . .
C42 N14 C42 113.4(12) . 2_655
C8 N10 C7 113.9(9) . .
N15 C43 N15 125.2(13) . 2_655
N15 C43 C44 117.4(6) 2_655 .
N15 C43 C44 117.4(7) . .
C45 C44 C43 121.4(7) . .
C45 C44 C43 121.4(7) 2_655 .
C45 C44 C45 117.3(14) . 2_655
C54 N20 C53 115.4(13) . .
N13 C37 H37 119.1 . .
N13 C37 C41 121.8(10) . .
C41 C37 H37 119.1 . .
C6 N9 C7 114.2(10) . .
C21 C22 C24 121.6(9) . .
C21 C22 C23 117.7(9) . .
C23 C22 C24 120.7(9) . .
N8 C8 C9 117.0(10) . .
N10 C8 N8 126.7(10) . .
N10 C8 C9 116.3(9) . .
C29 C28 H28 120.6 . .
C27 C28 C29 118.8(9) . .
C27 C28 H28 120.6 . .
C10 C9 C8 120.2(10) . .
C10 C9 C13 118.0(11) . .
C13 C9 C8 121.7(10) . .
C2 C3 C6 121.9(10) . .
C2 C3 C4 117.4(10) . .
C4 C3 C6 120.7(10) . .
N13 C38 H38 118.9 . .
N13 C38 C39 122.2(10) . .
C39 C38 H38 118.9 . .
N7 C1 C2 123.9(11) . .
N7 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C40 C39 C38 119.1(9) . .
C40 C39 H39 120.5 . .
C38 C39 H39 120.5 . .
N20 C54 C55 118.1(13) . .
N20 C54 N18 125.1(13) . .
N18 C54 C55 116.6(13) . .
C46 N16 C46 117.3(16) 2_655 .
C25 N2 C24 115.6(9) . .
C27 C31 C30 120.9(10) . .
C27 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
N3 C26 C27 118.8(9) . .
N3 C26 N4 123.8(9) . .
N4 C26 C27 117.4(9) . .
N11 C12 H12 117.2 . .
N11 C12 C13 125.7(12) . .
C13 C12 H12 117.2 . .
C14 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C17 C18 C14 119.9(13) . .
C33 C32 C25 118.7(10) . .
C36 C32 C33 119.3(11) . .
C36 C32 C25 122.0(10) . .
N8 C6 C3 117.7(9) . .
N9 C6 N8 125.4(10) . .
N9 C6 C3 116.9(10) . .
C40 C41 H41 120.2 . .
C37 C41 C40 119.5(10) . .
C37 C41 H41 120.2 . .
C32 C33 H33 121.7 . .
C32 C33 C34 116.6(11) . .
C34 C33 H33 121.7 . .
N4 C25 N2 124.3(9) . .
N4 C25 C32 118.5(9) . .
N2 C25 C32 117.2(9) . .
C35 N5 C34 114.9(11) . .
C22 C23 H23 120.6 . .
C19 C23 C22 118.7(10) . .
C19 C23 H23 120.6 . .
C32 C36 H36 120.8 . .
C32 C36 C35 118.4(11) . .
C35 C36 H36 120.8 . .
C12 N11 C11 116.5(11) . .
C14 C15 H15 122.4 . .
C16 C15 H15 122.4 . .
C16 C15 C14 115.3(15) . .
N7 C5 H5 118.1 . .
N7 C5 C4 123.9(12) . .
C4 C5 H5 118.1 . .
N18 C52 C50 117.0(12) . .
N18 C52 N19 126.1(13) . .
N19 C52 C50 116.8(13) . .
C56 C55 C54 120.2(13) . .
C56 C55 C59 119.4(14) . .
C59 C55 C54 120.2(14) . .
C9 C10 H10 121.2 . .
C11 C10 C9 117.6(12) . .
C11 C10 H10 121.2 . .
C44 C45 H45 120.4 . .
C46 C45 C44 119.3(12) . .
C46 C45 H45 120.4 . .
N1 C19 C23 124.8(11) . .
N1 C19 H19 117.6 . .
C23 C19 H19 117.6 . .
C55 C56 H56 121.8 . .
C55 C56 C57 116.5(15) . .
C57 C56 H56 121.8 . .
N10 C7 C14 118.4(10) . .
N9 C7 N10 125.3(10) . .
N9 C7 C14 116.3(10) . .
C52 N18 C54 115.0(12) . .
C18 C14 C15 118.0(12) . .
C18 C14 C7 121.9(11) . .
C15 C14 C7 120.1(12) . .
C49 C50 C52 121.3(13) . .
C51 C50 C52 118.8(14) . .
C51 C50 C49 119.8(15) . .
C50 C49 H49 121.0 . .
C50 C49 C48 118.0(16) . .
C48 C49 H49 121.0 . .
C3 C4 H4 120.5 . .
C5 C4 C3 119.0(11) . .
C5 C4 H4 120.5 . .
C52 N19 C53 114.5(12) . .
C58 N22 C57 114.2(15) . .
C9 C13 H13 121.1 . .
C12 C13 C9 117.9(11) . .
C12 C13 H13 121.1 . .
C55 C59 H59 121.5 . .
C58 C59 C55 116.9(17) . .
C58 C59 H59 121.5 . .
C62 C61 H61 120.8 . .
C60 C61 H61 120.8 . .
C60 C61 C62 118(2) . .
N20 C53 N19 123.5(15) . .
N20 C53 C60 117.8(14) . .
N19 C53 C60 118.7(14) . .
C33 C34 H34 117.1 . .
N5 C34 C33 125.9(11) . .
N5 C34 H34 117.1 . .
N5 C35 C36 124.6(12) . .
N5 C35 H35 117.7 . .
C36 C35 H35 117.7 . .
C16 N12 C17 114.6(14) . .
C49 C48 H48 118.9 . .
N17 C48 C49 122.1(18) . .
N17 C48 H48 118.9 . .
N22 C58 C59 126.8(19) . .
N22 C58 H58 116.6 . .
C59 C58 H58 116.6 . .
C56 C57 H57 117.1 . .
N22 C57 C56 125.8(17) . .
N22 C57 H57 117.1 . .
C15 C16 H16 115.9 . .
N12 C16 C15 128.2(16) . .
N12 C16 H16 115.9 . .
C18 C17 H17 118.1 . .
N12 C17 C18 123.8(15) . .
N12 C17 H17 118.1 . .
C61 C62 H62 118.8 . .
N21 C62 C61 122(2) . .
N21 C62 H62 118.8 . .
N11 C11 C10 124.3(13) . .
N11 C11 H11 117.9 . .
C10 C11 H11 117.9 . .
C51 C47 H47 118.0 . .
N17 C47 H47 118.0 . .
N17 C47 C51 124.0(19) . .
C63 C64 H64 119.6 . .
C60 C64 H64 119.6 . .
C60 C64 C63 121(2) . .
C64 C63 H63 119.7 . .
N21 C63 C64 121(3) . .
N21 C63 H63 119.7 . .
C62 N21 C63 117(2) . .
C61 C60 C53 120.5(17) . .
C61 C60 C64 117(2) . .
C64 C60 C53 122.2(18) . .
C50 C51 C47 116.0(17) . .
C50 C51 H51 122.0 . .
C47 C51 H51 122.0 . .
C48 N17 C47 120.0(18) . .
N16 C46 C45 123.4(14) . .
N16 C46 H46 118.3 . .
C45 C46 H46 118.3 . .
H21A O21W H21B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.5862(14) .
Mo1 O8 1.932(6) .
Mo1 O5 2.465(6) .
Mo1 O10 2.056(6) .
Mo1 O11 1.944(7) .
Mo1 O14 1.652(8) .
Mo1 O12 2.012(7) .
Mo4 Mo5 2.5819(14) .
Mo4 O3 1.957(6) .
Mo4 O2 1.991(7) .
Mo4 O5 2.475(6) .
Mo4 O6 1.935(6) .
Mo4 O10 2.077(6) .
Mo4 O16 1.657(7) .
Mo6 Mo6 3.176(2) 2
Mo6 O7 2.002(7) 2
Mo6 O7 1.997(7) .
Mo6 O20 1.819(7) .
Mo6 O19 1.684(8) .
Mo6 O9 1.813(7) .
Mo3 Mo3 3.1458(19) 2
Mo3 O1 1.977(7) .
Mo3 O1 1.987(8) 2
Mo3 O2 1.825(7) .
Mo3 O12 1.808(8) .
Mo3 O13 1.673(8) .
Mo5 O3 1.951(7) .
Mo5 O6 1.956(6) .
Mo5 O4 2.495(6) .
Mo5 O18 1.981(7) .
Mo5 O9 2.011(8) .
Mo5 O17 1.656(7) .
Mo2 O8 1.956(6) .
Mo2 O20 2.015(8) 2
Mo2 O11 1.954(7) .
Mo2 O4 2.458(6) 2
Mo2 O18 1.994(7) 2
Mo2 O15 1.659(7) .
Zn2 O8 2.045(6) .
Zn2 O7 1.968(6) .
Zn2 N13 2.180(8) .
Zn2 O6 2.050(6) .
Zn2 N6 2.165(8) 4_666
Zn1 O3 2.082(6) .
Zn1 N7 2.147(9) .
Zn1 O1 2.013(8) .
Zn1 N1 2.156(9) .
Zn1 O11 2.040(7) 2
P1 O5 1.557(6) 2
P1 O5 1.557(6) .
P1 O4 1.545(6) 2
P1 O4 1.545(6) .
O7 Mo6 2.002(7) 2
N13 C37 1.325(13) .
N13 C38 1.348(12) .
N7 C1 1.315(14) .
N7 C5 1.350(16) .
O1 Mo3 1.987(7) 2
O20 Mo2 2.015(8) 2
N1 C20 1.345(15) .
N1 C19 1.337(14) .
N6 Zn2 2.165(8) 4_565
N6 C29 1.308(12) .
N6 C30 1.344(13) .
O11 Zn1 2.040(7) 2
C40 C42 1.495(13) .
C40 C39 1.362(14) .
C40 C41 1.398(14) .
C29 H29 0.9300 .
C29 C28 1.394(14) .
N8 C8 1.322(13) .
N8 C6 1.339(14) .
O4 Mo2 2.458(6) 2
C42 N15 1.342(12) .
C42 N14 1.336(12) .
N15 C43 1.330(10) .
N3 C24 1.327(12) .
N3 C26 1.335(12) .
C2 H2 0.9300 .
C2 C3 1.367(15) .
C2 C1 1.399(15) .
O18 Mo2 1.994(7) 2
C27 C28 1.373(14) .
C27 C31 1.377(14) .
C27 C26 1.468(14) .
C20 H20 0.9300 .
C20 C21 1.367(15) .
C21 H21 0.9300 .
C21 C22 1.385(14) .
C24 C22 1.455(13) .
C24 N2 1.359(12) .
C30 H30 0.9300 .
C30 C31 1.379(14) .
N4 C26 1.344(12) .
N4 C25 1.321(12) .
N14 C42 1.336(12) 2_655
N10 C8 1.320(14) .
N10 C7 1.345(14) .
C43 N15 1.330(10) 2_655
C43 C44 1.490(19) .
C44 C45 1.387(13) 2_655
C44 C45 1.387(13) .
N20 C54 1.316(17) .
N20 C53 1.330(18) .
C37 H37 0.9300 .
C37 C41 1.378(14) .
N9 C6 1.331(13) .
N9 C7 1.338(14) .
C22 C23 1.406(14) .
C8 C9 1.490(15) .
C28 H28 0.9300 .
C9 C10 1.396(16) .
C9 C13 1.401(15) .
C3 C6 1.476(15) .
C3 C4 1.402(15) .
C38 H38 0.9300 .
C38 C39 1.386(14) .
C1 H1 0.9300 .
C39 H39 0.9300 .
C54 C55 1.500(18) .
C54 N18 1.328(16) .
N16 C46 1.329(15) 2_655
N16 C46 1.329(15) .
N2 C25 1.328(12) .
C31 H31 0.9300 .
C12 H12 0.9300 .
C12 N11 1.308(15) .
C12 C13 1.359(16) .
C18 H18 0.9300 .
C18 C14 1.388(17) .
C18 C17 1.375(18) .
C32 C33 1.366(15) .
C32 C25 1.484(13) .
C32 C36 1.366(15) .
C41 H41 0.9300 .
C33 H33 0.9300 .
C33 C34 1.391(16) .
N5 C34 1.331(15) .
N5 C35 1.307(16) .
C23 H23 0.9300 .
C23 C19 1.377(14) .
C36 H36 0.9300 .
C36 C35 1.392(16) .
N11 C11 1.333(16) .
C15 H15 0.9300 .
C15 C14 1.401(18) .
C15 C16 1.40(2) .
C5 H5 0.9300 .
C5 C4 1.372(16) .
C52 N18 1.300(16) .
C52 C50 1.501(19) .
C52 N19 1.319(16) .
C55 C56 1.368(19) .
C55 C59 1.379(19) .
C10 H10 0.9300 .
C10 C11 1.382(18) .
C45 H45 0.9300 .
C45 C46 1.364(16) .
C19 H19 0.9300 .
C56 H56 0.9300 .
C56 C57 1.41(2) .
C7 C14 1.476(15) .
C50 C49 1.37(2) .
C50 C51 1.36(2) .
C49 H49 0.9300 .
C49 C48 1.39(2) .
C4 H4 0.9300 .
N19 C53 1.347(18) .
N22 C58 1.31(2) .
N22 C57 1.32(2) .
C13 H13 0.9300 .
C59 H59 0.9300 .
C59 C58 1.38(2) .
C61 H61 0.9300 .
C61 C62 1.43(3) .
C61 C60 1.33(2) .
C53 C60 1.47(2) .
C34 H34 0.9300 .
C35 H35 0.9300 .
N12 C16 1.31(2) .
N12 C17 1.34(2) .
C48 H48 0.9300 .
C48 N17 1.28(2) .
C58 H58 0.9300 .
C57 H57 0.9300 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C62 H62 0.9300 .
C62 N21 1.26(3) .
C11 H11 0.9300 .
C47 H47 0.9300 .
C47 C51 1.40(3) .
C47 N17 1.28(3) .
C64 H64 0.9300 .
C64 C63 1.38(3) .
C64 C60 1.35(3) .
C63 H63 0.9300 .
C63 N21 1.30(3) .
C51 H51 0.9300 .
C46 H46 0.9300 .
O21W H21A 0.8501 .
O21W H21B 0.8501 .
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_4
Mo6 Mo6 O20 Mo2 80.2(5) 2 2
Mo6 Mo6 O9 Mo5 -79.6(5) 2 .
Mo3 Mo3 O2 Mo4 -77.9(4) 2 .
Mo3 Mo3 O12 Mo1 76.7(5) 2 .
Zn2 N13 C37 C41 172.3(9) . .
Zn2 N13 C38 C39 -171.8(8) . .
Zn2 N6 C29 C28 -172.8(8) 4_565 .
Zn2 N6 C30 C31 175.3(9) 4_565 .
Zn1 N7 C1 C2 176.6(8) . .
Zn1 N7 C5 C4 -175.1(9) . .
Zn1 N1 C20 C21 179.3(9) . .
Zn1 N1 C19 C23 178.0(9) . .
O7 Mo6 O20 Mo2 39.6(9) . 2
O7 Mo6 O20 Mo2 89.7(4) 2 2
O7 Mo6 O9 Mo5 -89.6(5) . .
O7 Mo6 O9 Mo5 -37.3(9) 2 .
N13 C37 C41 C40 -0.4(18) . .
N13 C38 C39 C40 -0.4(17) . .
N7 C5 C4 C3 0.7(19) . .
O1 Mo3 O2 Mo4 -87.8(4) . .
O1 Mo3 O2 Mo4 -35.4(9) 2 .
O1 Mo3 O12 Mo1 86.6(4) 2 .
O1 Mo3 O12 Mo1 33.7(9) . .
O2 Mo3 O12 Mo1 -65.3(5) . .
O5 P1 O5 Mo1 119.1(4) 2 .
O5 P1 O5 Mo4 -117.8(4) 2 .
O5 P1 O4 Mo5 120.9(4) 2 .
O5 P1 O4 Mo5 0.4(5) . .
O5 P1 O4 Mo2 -0.8(5) 2 2
O5 P1 O4 Mo2 -121.3(4) . 2
O20 Mo6 O9 Mo5 61.8(5) . .
N1 C20 C21 C22 2.3(19) . .
N6 C29 C28 C27 -0.9(18) . .
N6 C30 C31 C27 -4.0(19) . .
C40 C42 N15 C43 -173.3(7) . .
C40 C42 N14 C42 174.3(11) . 2_655
O19 Mo6 O20 Mo2 -167.0(4) . 2
O19 Mo6 O9 Mo5 167.7(5) . .
C29 N6 C30 C31 -0.6(17) . .
N8 C8 C9 C10 2.9(16) . .
N8 C8 C9 C13 -174.7(10) . .
O12 Mo3 O2 Mo4 64.1(5) . .
O4 P1 O5 Mo1 -0.7(5) 2 .
O4 P1 O5 Mo1 -121.4(4) . .
O4 P1 O5 Mo4 122.4(4) 2 .
O4 P1 O5 Mo4 1.6(5) . .
O4 P1 O4 Mo5 -119.2(4) 2 .
O4 P1 O4 Mo2 119.1(5) 2 2
C42 C40 C39 C38 175.9(10) . .
C42 C40 C41 C37 -175.6(10) . .
C42 N15 C43 N15 -1.1(6) . 2_655
C42 N15 C43 C44 178.9(6) . .
N15 C42 N14 C42 -1.3(8) . 2_655
N15 C43 C44 C45 -166.4(8) . 2_655
N15 C43 C44 C45 13.6(8) 2_655 2_655
N15 C43 C44 C45 13.6(8) . .
N15 C43 C44 C45 -166.4(8) 2_655 .
O13 Mo3 O2 Mo4 168.7(4) . .
O13 Mo3 O12 Mo1 -170.8(5) . .
N3 C24 C22 C21 -178.3(10) . .
N3 C24 C22 C23 2.9(15) . .
N3 C24 N2 C25 -4.3(15) . .
C2 C3 C6 N8 165.8(10) . .
C2 C3 C6 N9 -11.7(16) . .
C2 C3 C4 C5 -3.1(17) . .
C20 N1 C19 C23 -0.8(17) . .
C20 C21 C22 C24 -178.6(10) . .
C20 C21 C22 C23 0.1(16) . .
C21 C22 C23 C19 -2.5(17) . .
C24 N3 C26 C27 -178.7(9) . .
C24 N3 C26 N4 2.7(15) . .
C24 C22 C23 C19 176.2(10) . .
C24 N2 C25 N4 8.0(16) . .
C24 N2 C25 C32 -170.1(9) . .
O9 Mo6 O20 Mo2 -61.7(5) . 2
C30 N6 C29 C28 3.1(16) . .
N14 C42 N15 C43 2.4(14) . .
N10 C8 C9 C10 -178.5(11) . .
N10 C8 C9 C13 4.0(16) . .
N10 C7 C14 C18 -164.9(13) . .
N10 C7 C14 C15 17.1(19) . .
C43 C44 C45 C46 178.7(11) . .
C44 C45 C46 N16 3(2) . .
N20 C54 C55 C56 167.9(14) . .
N20 C54 C55 C59 -17(2) . .
N20 C54 N18 C52 2(2) . .
N20 C53 C60 C61 -178(2) . .
N20 C53 C60 C64 -8(4) . .
C37 N13 C38 C39 2.0(16) . .
N9 C7 C14 C18 15.5(19) . .
N9 C7 C14 C15 -162.6(13) . .
C22 C24 N2 C25 176.7(9) . .
C22 C23 C19 N1 3.0(18) . .
C8 N8 C6 N9 0.0(16) . .
C8 N8 C6 C3 -177.3(9) . .
C8 N10 C7 N9 2.0(17) . .
C8 N10 C7 C14 -177.6(11) . .
C8 C9 C10 C11 -173.9(12) . .
C8 C9 C13 C12 173.9(11) . .
C28 C27 C31 C30 6.0(18) . .
C28 C27 C26 N3 174.4(10) . .
C28 C27 C26 N4 -6.9(16) . .
C9 C10 C11 N11 -2(2) . .
C3 C2 C1 N7 -4.0(18) . .
C38 N13 C37 C41 -1.6(17) . .
C1 N7 C5 C4 0.1(18) . .
C1 C2 C3 C6 -176.5(10) . .
C1 C2 C3 C4 4.6(16) . .
C39 C40 C42 N15 -9.2(15) . .
C39 C40 C42 N14 174.8(9) . .
C39 C40 C41 C37 2.0(17) . .
C54 N20 C53 N19 -5(2) . .
C54 N20 C53 C60 174.5(17) . .
C54 C55 C56 C57 179.9(12) . .
C54 C55 C59 C58 178.0(15) . .
N2 C24 C22 C21 0.8(15) . .
N2 C24 C22 C23 -177.9(10) . .
C31 C27 C28 C29 -3.6(17) . .
C31 C27 C26 N3 -3.6(16) . .
C31 C27 C26 N4 175.1(10) . .
C26 N3 C24 C22 178.3(9) . .
C26 N3 C24 N2 -0.8(15) . .
C26 C27 C28 C29 178.3(10) . .
C26 C27 C31 C30 -176.0(11) . .
C26 N4 C25 N2 -6.3(16) . .
C26 N4 C25 C32 171.8(9) . .
C12 N11 C11 C10 0(2) . .
C32 C33 C34 N5 -5(2) . .
C32 C36 C35 N5 -1(2) . .
C6 N8 C8 N10 -3.1(16) . .
C6 N8 C8 C9 175.4(9) . .
C6 N9 C7 N10 -4.5(17) . .
C6 N9 C7 C14 175.1(10) . .
C6 C3 C4 C5 178.1(11) . .
C41 C40 C42 N15 168.3(10) . .
C41 C40 C42 N14 -7.7(15) . .
C41 C40 C39 C38 -1.6(16) . .
C33 C32 C25 N4 -20.4(15) . .
C33 C32 C25 N2 157.8(10) . .
C33 C32 C36 C35 -3.2(19) . .
C25 N4 C26 N3 0.5(15) . .
C25 N4 C26 C27 -178.1(9) . .
C25 C32 C33 C34 -174.7(11) . .
C25 C32 C36 C35 177.2(12) . .
C36 C32 C33 C34 5.7(18) . .
C36 C32 C25 N4 159.3(11) . .
C36 C32 C25 N2 -22.6(16) . .
N11 C12 C13 C9 2(2) . .
C5 N7 C1 C2 1.5(17) . .
C52 C50 C49 C48 -179(2) . .
C52 C50 C51 C47 179(2) . .
C52 N19 C53 N20 8(2) . .
C52 N19 C53 C60 -172.1(17) . .
C55 C54 N18 C52 177.2(11) . .
C55 C56 C57 N22 -1(2) . .
C55 C59 C58 N22 6(3) . .
C10 C9 C13 C12 -3.6(18) . .
C45 C44 C45 C46 -1.2(11) 2_655 .
C19 N1 C20 C21 -2.0(18) . .
C56 C55 C59 C58 -7(2) . .
C7 N10 C8 N8 2.1(17) . .
C7 N10 C8 C9 -176.4(9) . .
C7 N9 C6 N8 3.4(16) . .
C7 N9 C6 C3 -179.3(10) . .
N18 C54 C55 C56 -7.3(19) . .
N18 C54 C55 C59 167.6(14) . .
N18 C52 C50 C49 175.4(14) . .
N18 C52 C50 C51 -3(2) . .
N18 C52 N19 C53 -5(2) . .
C14 C18 C17 N12 4(3) . .
C14 C15 C16 N12 0(4) . .
C50 C52 N18 C54 177.2(12) . .
C50 C52 N19 C53 178.1(13) . .
C50 C49 C48 N17 -1(5) . .
C49 C50 C51 C47 1(3) . .
C49 C48 N17 C47 0(6) . .
C4 C3 C6 N8 -15.4(15) . .
C4 C3 C6 N9 167.1(10) . .
N19 C52 N18 C54 0.6(19) . .
N19 C52 C50 C49 -8(2) . .
N19 C52 C50 C51 173.7(16) . .
N19 C53 C60 C61 1(3) . .
N19 C53 C60 C64 171(3) . .
C13 C9 C10 C11 4(2) . .
C13 C12 N11 C11 0(2) . .
C59 C55 C56 C57 5(2) . .
C61 C62 N21 C63 -22(7) . .
C53 N20 C54 C55 -174.9(14) . .
C53 N20 C54 N18 0(2) . .
C34 N5 C35 C36 2(2) . .
C35 N5 C34 C33 1(2) . .
C58 N22 C57 C56 0(3) . .
C57 N22 C58 C59 -2(3) . .
C16 C15 C14 C18 -1(3) . .
C16 C15 C14 C7 177.3(17) . .
C16 N12 C17 C18 -5(3) . .
C17 C18 C14 C15 -1(2) . .
C17 C18 C14 C7 -179.2(16) . .
C17 N12 C16 C15 3(4) . .
C62 C61 C60 C53 179(2) . .
C62 C61 C60 C64 9(4) . .
C64 C63 N21 C62 24(8) . .
C63 C64 C60 C61 -7(6) . .
C63 C64 C60 C53 -177(4) . .
C60 C61 C62 N21 6(5) . .
C60 C64 C63 N21 -9(8) . .
C51 C50 C49 C48 0(3) . .
C51 C47 N17 C48 1(7) . .
N17 C47 C51 C50 -1(6) . .
C46 N16 C46 C45 -1.4(12) 2_655 .
