#------------------------------------------------------------------------------
#$Date: 2019-11-09 17:39:40 +0200 (Sat, 09 Nov 2019) $
#$Revision: 225432 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/52/4515265.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_4515265
loop_
_publ_author_name
'Cheng, Weiwei'
'Shen, Feng-Cui'
'Xue, Yun-shan'
'Luo, Ximing'
'Fang, Min'
'Lan, Ya-Qian'
'Xu, Yan'
_publ_section_title
;
 A Pair of Rare Three-Dimensional Chiral Polyoxometalate-Based
 Metal--Organic Framework Enantiomers Featuring Superior Performance as
 the Anode of Lithium-Ion Battery
;
_journal_issue                   9
_journal_name_full               'ACS Applied Energy Materials'
_journal_page_first              4931
_journal_paper_doi               10.1021/acsaem.8b00938
_journal_volume                  1
_journal_year                    2018
_chemical_absolute_configuration L
_chemical_formula_sum            'C36 H43 Mo12 N6 O41 P Zn4'
_chemical_formula_weight         2659.49
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.711(3)
_cell_length_b                   22.711(3)
_cell_length_c                   13.3033(19)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.12
_cell_measurement_theta_min      2.57
_cell_volume                     5942.4(14)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43725
_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         25.499
_diffrn_reflns_theta_min         1.035
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.230
_exptl_crystal_description       block
_exptl_crystal_F_000             3804
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details
;
 Flack x determined using 2033 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       0.00013(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7397
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0566
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1697
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5522
_reflns_number_total             7397
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ae8b00938_si_002.cif
_cod_data_source_block           a01
_cod_original_cell_volume        5942.1(17)
_cod_database_code               4515265
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.652
_shelx_estimated_absorpt_t_max   0.706
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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 -0.77047(9) -0.13465(9) 0.34707(12) 0.0508(4) Uani 1 1 d . . .
Mo2 Mo -0.54240(9) -0.06570(10) 0.13964(12) 0.0502(4) Uani 1 1 d . . .
Mo3 Mo -0.82302(9) -0.02106(10) 0.26118(12) 0.0518(4) Uani 1 1 d . . .
Mo4 Mo -0.70774(10) -0.17637(9) 0.22362(13) 0.0521(5) Uani 1 1 d . . .
Mo5 Mo -0.69654(9) 0.02974(9) 0.43821(11) 0.0515(5) Uani 1 1 d . . .
Mo6 Mo -0.54592(10) 0.13190(10) 0.35862(12) 0.0568(5) Uani 1 1 d . . .
Zn1 Zn -0.59216(12) -0.03770(13) 0.38243(16) 0.0529(6) Uani 1 1 d . . .
Zn2 Zn -0.14273(13) 0.17956(13) 0.91602(17) 0.0582(6) Uani 1 1 d . . .
P1 P -0.6635(3) 0.0000 0.1667 0.0439(15) Uani 1 2 d S T P
O1 O -0.7133(7) -0.0193(7) 0.2576(8) 0.052(3) Uani 1 1 d . . .
O2 O -0.7651(7) 0.0703(6) 0.2008(8) 0.049(3) Uani 1 1 d . . .
O3 O -0.6428(7) 0.1151(7) 0.3604(9) 0.056(3) Uani 1 1 d . . .
O4 O -0.6763(7) -0.1179(6) 0.3432(9) 0.048(3) Uani 1 1 d . . .
O5 O -0.7877(7) -0.1660(7) 0.2067(10) 0.058(4) Uani 1 1 d . . .
O6 O -0.5327(7) -0.0192(6) 0.2673(9) 0.048(3) Uani 1 1 d . . .
O7 O -0.6062(7) 0.0378(7) 0.4174(8) 0.053(3) Uani 1 1 d . . .
O8 O -0.5937(6) 0.0600(6) 0.1954(8) 0.047(3) Uani 1 1 d . . .
O9 O -0.6129(7) -0.1483(8) 0.2016(9) 0.057(4) Uani 1 1 d . . .
O10 O -0.5269(7) 0.1949(7) 0.2619(10) 0.059(4) Uani 1 1 d . . .
O11 O -0.8424(7) -0.1070(7) 0.3283(10) 0.056(3) Uani 1 1 d . . .
O12 O -0.4826(7) 0.1058(7) 0.3256(9) 0.056(3) Uani 1 1 d . . .
O13 O -0.7325(7) -0.0616(7) 0.4552(9) 0.059(4) Uani 1 1 d . . .
O14 O -0.8973(9) -0.0268(10) 0.2815(11) 0.076(5) Uani 1 1 d . . .
O15 O -0.7729(8) 0.0267(7) 0.3901(10) 0.059(4) Uani 1 1 d . . .
O16 O -0.4769(8) -0.0794(8) 0.1335(11) 0.065(4) Uani 1 1 d . . .
O17 O -0.6886(7) 0.0575(8) 0.5563(9) 0.064(4) Uani 1 1 d . . .
O18 O -0.7375(8) -0.2546(7) 0.2663(12) 0.073(4) Uani 1 1 d . . .
O19 O -0.5143(10) 0.1805(8) 0.4654(11) 0.080(5) Uani 1 1 d . . .
O20 O -0.8144(9) -0.2034(8) 0.4153(11) 0.076(5) Uani 1 1 d . . .
N1 N -0.2270(9) 0.0896(9) 0.9360(13) 0.058(4) Uani 1 1 d . . .
N2 N -0.5718(9) -0.0726(9) 0.5058(13) 0.058(4) Uani 1 1 d . . .
N3 N 0.1087(12) 0.2161(11) 1.1686(15) 0.085(5) Uani 1 1 d D U .
C1 C -0.2792(15) 0.0711(16) 1.0049(18) 0.086(8) Uani 1 1 d . . .
H1A H -0.2711 0.1015 1.0569 0.103 Uiso 1 1 calc R U .
C2 C -0.3397(10) 0.0141(12) 1.0045(18) 0.069(7) Uani 1 1 d . . .
H2A H -0.3706 0.0039 1.0567 0.083 Uiso 1 1 calc R U .
C3 C -0.3550(11) -0.0305(10) 0.9205(15) 0.053(5) Uani 1 1 d . . .
C4 C -0.3062(11) -0.0163(11) 0.8515(17) 0.065(6) Uani 1 1 d . . .
H4A H -0.3135 -0.0481 0.8018 0.077 Uiso 1 1 calc R U .
C5 C -0.2431(15) 0.0469(12) 0.8531(19) 0.092(10) Uani 1 1 d . . .
H5A H -0.2132 0.0593 0.7992 0.111 Uiso 1 1 calc R U .
C6 C -0.6028(13) -0.0769(15) 0.5924(16) 0.082(8) Uani 1 1 d . . .
H6A H -0.6361 -0.0645 0.5942 0.099 Uiso 1 1 calc R U .
C7 C -0.5872(13) -0.0993(14) 0.6803(17) 0.079(7) Uani 1 1 d . U .
H7A H -0.6074 -0.0972 0.7400 0.094 Uiso 1 1 calc R U .
C8 C -0.5447(10) -0.1235(11) 0.6830(15) 0.051(5) Uani 1 1 d . . .
C9 C -0.5140(16) -0.1219(14) 0.5938(19) 0.083(8) Uani 1 1 d . . .
H9A H -0.4852 -0.1400 0.5910 0.099 Uiso 1 1 calc R U .
C10 C -0.5242(13) -0.0948(12) 0.5091(16) 0.070(7) Uani 1 1 d . . .
H10A H -0.4990 -0.0908 0.4519 0.084 Uiso 1 1 calc R U .
C11 C -0.5240(12) -0.1422(11) 0.7766(16) 0.066(6) Uani 1 1 d . . .
H11A H -0.5155 -0.1794 0.7643 0.079 Uiso 1 1 calc R U .
H11B H -0.5599 -0.1569 0.8262 0.079 Uiso 1 1 calc R U .
C12 C -0.4578(12) -0.0787(13) 0.8163(19) 0.076(7) Uani 1 1 d . . .
H12A H -0.4692 -0.0448 0.8378 0.092 Uiso 1 1 calc R U .
H12B H -0.4260 -0.0593 0.7609 0.092 Uiso 1 1 calc R U .
C13 C -0.4206(11) -0.0928(12) 0.9068(14) 0.062(6) Uani 1 1 d . . .
H13A H -0.4476 -0.1035 0.9676 0.074 Uiso 1 1 calc R U .
H13B H -0.4139 -0.1307 0.8909 0.074 Uiso 1 1 calc R U .
C14 C 0.1067(17) 0.2380(16) 1.2614(16) 0.108(6) Uani 1 1 d D U .
H14A H 0.1182 0.2833 1.2674 0.129 Uiso 1 1 calc R U .
C15 C 0.0897(19) 0.2010(16) 1.348(2) 0.129(7) Uani 1 1 d D U .
H15A H 0.0834 0.2178 1.4084 0.155 Uiso 1 1 calc R U .
C16 C 0.082(2) 0.1377(17) 1.341(3) 0.136(8) Uani 1 1 d D U .
H16A H 0.0663 0.1072 1.3942 0.163 Uiso 1 1 calc R U .
C17 C 0.0999(18) 0.1210(17) 1.2513(19) 0.111(6) Uani 1 1 d D U .
H17A H 0.1039 0.0822 1.2479 0.133 Uiso 1 1 calc R U .
C18 C 0.1118(15) 0.1591(12) 1.167(2) 0.091(6) Uani 1 1 d D U .
H18A H 0.1223 0.1451 1.1076 0.110 Uiso 1 1 calc R U .
O1W O 0.088(3) 0.109(3) 1.522(5) 0.15(2) Uani 0.5 1 d . U P
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'
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'
Mo Mo -1.6832 0.6857 '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
O20 Mo1 O5 105.3(7) . .
O20 Mo1 O4 106.3(7) . .
O5 Mo1 O4 92.6(5) . .
O20 Mo1 O13 101.1(7) . .
O5 Mo1 O13 153.3(5) . .
O4 Mo1 O13 83.4(5) . .
O20 Mo1 O11 99.3(7) . .
O5 Mo1 O11 87.2(6) . .
O4 Mo1 O11 153.5(5) . .
O13 Mo1 O11 85.0(6) . .
O20 Mo1 Mo4 100.5(6) . .
O5 Mo1 Mo4 47.5(4) . .
O4 Mo1 Mo4 47.7(3) . .
O13 Mo1 Mo4 130.4(4) . .
O11 Mo1 Mo4 133.9(4) . .
O16 Mo2 O9 102.8(7) . .
O16 Mo2 O6 105.9(7) . .
O9 Mo2 O6 88.2(5) . .
O16 Mo2 O6 105.5(6) . 5
O9 Mo2 O6 150.8(6) . 5
O6 Mo2 O6 90.6(5) . 5
O16 Mo2 O12 100.5(7) . 5
O9 Mo2 O12 86.7(6) . 5
O6 Mo2 O12 153.6(6) . 5
O6 Mo2 O12 81.5(5) 5 5
O16 Mo2 Mo2 99.7(6) . 5
O9 Mo2 Mo2 133.9(4) . 5
O6 Mo2 Mo2 46.8(4) . 5
O6 Mo2 Mo2 46.6(4) 5 5
O12 Mo2 Mo2 127.7(4) 5 5
O14 Mo3 O11 97.7(7) . .
O14 Mo3 O2 104.2(7) . 5
O11 Mo3 O2 86.3(5) . 5
O14 Mo3 O2 105.5(7) . .
O11 Mo3 O2 156.0(6) . .
O2 Mo3 O2 94.1(5) 5 .
O14 Mo3 O15 100.4(7) . .
O11 Mo3 O15 86.3(6) . .
O2 Mo3 O15 154.9(5) 5 .
O2 Mo3 O15 83.3(5) . .
O14 Mo3 O1 171.1(6) . .
O11 Mo3 O1 75.6(5) . .
O2 Mo3 O1 81.3(5) 5 .
O2 Mo3 O1 80.7(5) . .
O15 Mo3 O1 73.6(5) . .
O14 Mo3 Mo3 100.2(5) . 5
O11 Mo3 Mo3 133.9(4) . 5
O2 Mo3 Mo3 48.2(3) 5 5
O2 Mo3 Mo3 48.2(3) . 5
O15 Mo3 Mo3 130.8(4) . 5
O1 Mo3 Mo3 88.7(3) . 5
O18 Mo4 O9 101.2(7) . .
O18 Mo4 O5 105.3(7) . .
O9 Mo4 O5 152.7(6) . .
O18 Mo4 O4 105.2(7) . .
O9 Mo4 O4 86.1(6) . .
O5 Mo4 O4 93.3(6) . .
O18 Mo4 O10 100.3(7) . 5
O9 Mo4 O10 87.3(5) . 5
O5 Mo4 O10 81.5(6) . 5
O4 Mo4 O10 154.4(5) . 5
O18 Mo4 Mo1 99.7(6) . .
O9 Mo4 Mo1 133.3(4) . .
O5 Mo4 Mo1 47.8(4) . .
O4 Mo4 Mo1 48.2(4) . .
O10 Mo4 Mo1 128.9(4) 5 .
O17 Mo5 O15 105.5(7) . .
O17 Mo5 O13 102.4(7) . .
O15 Mo5 O13 97.1(7) . .
O17 Mo5 O7 100.7(6) . .
O15 Mo5 O7 151.2(5) . .
O13 Mo5 O7 88.7(6) . .
O17 Mo5 O3 103.0(6) . .
O15 Mo5 O3 87.9(6) . .
O13 Mo5 O3 151.7(5) . .
O7 Mo5 O3 74.6(5) . .
O17 Mo5 Mo6 99.4(5) . .
O15 Mo5 Mo6 124.4(4) . .
O13 Mo5 Mo6 125.0(4) . .
O7 Mo5 Mo6 37.6(4) . .
O3 Mo5 Mo6 37.7(4) . .
O19 Mo6 O10 102.8(7) . .
O19 Mo6 O12 105.0(7) . .
O10 Mo6 O12 99.6(6) . .
O19 Mo6 O7 101.7(7) . .
O10 Mo6 O7 151.0(6) . .
O12 Mo6 O7 88.7(6) . .
O19 Mo6 O3 100.1(7) . .
O10 Mo6 O3 88.0(6) . .
O12 Mo6 O3 151.3(6) . .
O7 Mo6 O3 72.6(6) . .
O19 Mo6 Mo5 98.3(7) . .
O10 Mo6 Mo5 123.6(5) . .
O12 Mo6 Mo5 124.2(4) . .
O7 Mo6 Mo5 36.6(4) . .
O3 Mo6 Mo5 36.7(4) . .
O4 Zn1 O6 104.0(5) . .
O4 Zn1 O7 111.9(6) . .
O6 Zn1 O7 113.5(5) . .
O4 Zn1 N2 99.5(6) . .
O6 Zn1 N2 117.6(6) . .
O7 Zn1 N2 109.2(6) . .
O3 Zn2 O2 113.0(6) 2_565 2_565
O3 Zn2 O5 114.0(6) 2_565 4_566
O2 Zn2 O5 101.5(5) 2_565 4_566
O3 Zn2 N1 116.4(6) 2_565 .
O2 Zn2 N1 109.1(7) 2_565 .
O5 Zn2 N1 101.3(7) 4_566 .
O8 P1 O8 107.8(11) . 5
O8 P1 O1 110.5(6) . 5
O8 P1 O1 109.8(7) 5 5
O8 P1 O1 109.8(7) . .
O8 P1 O1 110.5(6) 5 .
O1 P1 O1 108.5(10) 5 .
P1 O1 Mo3 127.1(7) . .
Zn2 O2 Mo3 136.6(7) 3_454 5
Zn2 O2 Mo3 127.6(6) 3_454 .
Mo3 O2 Mo3 83.6(5) 5 .
Zn2 O3 Mo5 124.4(7) 3_454 .
Zn2 O3 Mo6 120.8(7) 3_454 .
Mo5 O3 Mo6 105.6(6) . .
Zn1 O4 Mo4 135.0(6) . .
Zn1 O4 Mo1 129.5(7) . .
Mo4 O4 Mo1 84.2(5) . .
Mo4 O5 Mo1 84.6(6) . .
Mo4 O5 Zn2 128.6(7) . 4_456
Mo1 O5 Zn2 136.2(8) . 4_456
Zn1 O6 Mo2 133.6(7) . .
Zn1 O6 Mo2 130.1(7) . 5
Mo2 O6 Mo2 86.5(5) . 5
Zn1 O7 Mo5 124.6(7) . .
Zn1 O7 Mo6 120.8(7) . .
Mo5 O7 Mo6 105.9(6) . .
Mo2 O9 Mo4 128.8(7) . .
Mo6 O10 Mo4 124.7(7) . 5
Mo3 O11 Mo1 122.7(6) . .
Mo6 O12 Mo2 126.0(7) . 5
Mo5 O13 Mo1 127.3(6) . .
Mo5 O15 Mo3 125.7(7) . .
C1 N1 C5 115(2) . .
C1 N1 Zn2 129.4(17) . .
C5 N1 Zn2 113.0(15) . .
C6 N2 C10 115.0(19) . .
C6 N2 Zn1 121.8(15) . .
C10 N2 Zn1 123.2(14) . .
C18 N3 C14 114(2) . .
C2 C1 N1 127(2) . .
C2 C1 H1A 116.5 . .
N1 C1 H1A 116.5 . .
C1 C2 C3 117(2) . .
C1 C2 H2A 121.4 . .
C3 C2 H2A 121.4 . .
C4 C3 C2 118.9(19) . .
C4 C3 C13 117.6(18) . .
C2 C3 C13 123.4(19) . .
C3 C4 C5 121.2(19) . .
C3 C4 H4A 119.4 . .
C5 C4 H4A 119.4 . .
N1 C5 C4 120(2) . .
N1 C5 H5A 120.2 . .
C4 C5 H5A 120.2 . .
N2 C6 C7 122(2) . .
N2 C6 H6A 118.9 . .
C7 C6 H6A 118.9 . .
C8 C7 C6 123(2) . .
C8 C7 H7A 118.5 . .
C6 C7 H7A 118.5 . .
C7 C8 C9 115.6(19) . .
C7 C8 C11 123(2) . .
C9 C8 C11 121(2) . .
C10 C9 C8 122(2) . .
C10 C9 H9A 118.9 . .
C8 C9 H9A 118.9 . .
C9 C10 N2 122(2) . .
C9 C10 H10A 119.1 . .
N2 C10 H10A 119.1 . .
C8 C11 C12 108.6(18) . .
C8 C11 H11A 110.0 . .
C12 C11 H11A 110.0 . .
C8 C11 H11B 110.0 . .
C12 C11 H11B 110.0 . .
H11A C11 H11B 108.3 . .
C11 C12 C13 115.5(19) . .
C11 C12 H12A 108.4 . .
C13 C12 H12A 108.4 . .
C11 C12 H12B 108.4 . .
C13 C12 H12B 108.4 . .
H12A C12 H12B 107.5 . .
C3 C13 C12 106.6(18) . .
C3 C13 H13A 110.4 . .
C12 C13 H13A 110.4 . .
C3 C13 H13B 110.4 . .
C12 C13 H13B 110.4 . .
H13A C13 H13B 108.6 . .
N3 C14 C15 127(3) . .
N3 C14 H14A 116.5 . .
C15 C14 H14A 116.5 . .
C14 C15 C16 116(3) . .
C14 C15 H15A 122.1 . .
C16 C15 H15A 122.1 . .
C17 C16 C15 117(4) . .
C17 C16 H16A 121.5 . .
C15 C16 H16A 121.5 . .
C18 C17 C16 122(3) . .
C18 C17 H17A 118.8 . .
C16 C17 H17A 118.8 . .
N3 C18 C17 121(3) . .
N3 C18 H18A 119.3 . .
C17 C18 H18A 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O20 1.643(13) .
Mo1 O5 1.966(13) .
Mo1 O4 1.978(13) .
Mo1 O13 2.034(14) .
Mo1 O11 2.038(13) .
Mo1 Mo4 2.641(2) .
Mo2 O16 1.667(14) .
Mo2 O9 1.938(14) .
Mo2 O6 1.953(12) .
Mo2 O6 1.961(13) 5
Mo2 O12 2.012(13) 5
Mo2 Mo2 2.683(4) 5
Mo3 O14 1.649(17) .
Mo3 O11 1.985(13) .
Mo3 O2 1.985(12) 5
Mo3 O2 1.987(12) .
Mo3 O15 2.044(15) .
Mo3 O1 2.472(13) .
Mo3 Mo3 2.648(3) 5
Mo4 O18 1.653(14) .
Mo4 O9 1.940(14) .
Mo4 O5 1.956(15) .
Mo4 O4 1.963(12) .
Mo4 O10 2.060(13) 5
Mo5 O17 1.669(13) .
Mo5 O15 1.817(15) .
Mo5 O13 1.823(14) .
Mo5 O7 1.986(14) .
Mo5 O3 1.988(14) .
Mo5 Mo6 3.205(3) .
Mo6 O19 1.720(14) .
Mo6 O10 1.809(13) .
Mo6 O12 1.860(14) .
Mo6 O7 2.030(13) .
Mo6 O3 2.036(15) .
Zn1 O4 1.939(13) .
Zn1 O6 1.944(13) .
Zn1 O7 1.952(13) .
Zn1 N2 1.976(17) .
Zn2 O3 1.925(13) 2_565
Zn2 O2 1.949(14) 2_565
Zn2 O5 1.973(14) 4_566
Zn2 N1 1.998(17) .
P1 O8 1.535(13) .
P1 O8 1.535(13) 5
P1 O1 1.562(13) 5
P1 O1 1.562(13) .
O2 Zn2 1.949(14) 3_454
O2 Mo3 1.985(12) 5
O3 Zn2 1.925(13) 3_454
O5 Zn2 1.973(14) 4_456
O6 Mo2 1.961(13) 5
O10 Mo4 2.060(13) 5
O12 Mo2 2.012(13) 5
N1 C1 1.39(3) .
N1 C5 1.39(3) .
N2 C6 1.33(3) .
N2 C10 1.40(3) .
N3 C18 1.331(13) .
N3 C14 1.341(13) .
C1 C2 1.34(4) .
C1 H1A 0.9300 .
C2 C3 1.43(3) .
C2 H2A 0.9300 .
C3 C4 1.35(3) .
C3 C13 1.47(3) .
C4 C5 1.43(3) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.39(3) .
C6 H6A 0.9300 .
C7 C8 1.33(3) .
C7 H7A 0.9300 .
C8 C9 1.37(3) .
C8 C11 1.47(3) .
C9 C10 1.36(3) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.57(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.59(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.363(14) .
C14 H14A 0.9300 .
C15 C16 1.368(14) .
C15 H15A 0.9300 .
C16 C17 1.366(14) .
C16 H16A 0.9300 .
C17 C18 1.353(14) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
O1W O1W 1.02(9) 4_558
