#------------------------------------------------------------------------------
#$Date: 2019-11-07 20:42:01 +0100 (jue 07 de nov de 2019) $
#$Revision: 223583 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/19/7231971.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_7231971
loop_
_publ_author_name
'Zhang, Tianhe'
'Du, Jiang'
'Li, Zhimin'
'Lin, Xinyu'
'Wang, Lin'
'Yang, Li'
'Zhang, Tonglai'
_publ_section_title
;
 Alkali metal salts of 3,6-dinitramino-1,2,4,5-tetrazine: promising
 nitrogen-rich energetic materials
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              765
_journal_paper_doi               10.1039/C8CE01827H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.5(C96 H52 Co2 Mo48 N8 O178 P4 Zn16)'
_chemical_formula_sum            'C48 H26 Co Mo24 N4 O89 P2 Zn8'
_chemical_formula_weight         5029.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1zjbmg
_audit_creation_date             2018-03-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2018-09-06 deposited with the CCDC.
2018-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.386(4)
_cell_length_b                   23.565(6)
_cell_length_c                   45.325(11)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.011
_cell_measurement_theta_min      2.353
_cell_volume                     18570(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            65134
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.523
_exptl_absorpt_coefficient_mu    2.741
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1062 before and 0.0784 after correction. The Ratio of minimum to maximum transmission is 0.5475. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'dull light violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       block
_exptl_crystal_F_000             9436
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
TITL mo_lan_0m in Fmmm #69
CELL   17.3860   23.5650   45.3250     90.00     90.00     90.00
SPGR Fmmm
# Solvent Accessible Volume =      9466
# Electrons Found in S.A.V. =      2897
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.500 0.260 0.204 !       7.49 eA-3
Q102 0.750 0.250 0.227 !       5.11 eA-3
C103 0.250 0.251 0.203 !       3.84 eA-3
C104 0.835 0.226 0.187 !       3.80 eA-3
C105 0.173 0.502 0.352 !       2.95 eA-3
C106 0.679 0.460 0.136 !       2.45 eA-3
Q107 0.328 0.070 0.181 !       2.33 eA-3
Q108 0.401 0.364 0.235 !       2.31 eA-3
Q109 0.831 0.501 0.293 !       2.29 eA-3
Q110 0.500 0.428 0.224 !       2.08 eA-3
Q111 0.101 0.366 0.223 !       2.04 eA-3
Q112 0.904 0.500 0.176 !       2.01 eA-3
Q113 0.180 0.070 0.274 !       1.92 eA-3
Q114 0.601 0.365 0.259 !       1.84 eA-3
Q115 0.905 0.502 0.145 !       1.81 eA-3
Q116 1.000 0.433 0.321 !       1.77 eA-3
Q117 0.500 0.429 0.200 !       1.74 eA-3
Q118 0.165 0.502 0.254 !       1.67 eA-3
C119 0.687 0.502 0.121 !       1.59 eA-3
C120 1.000 0.500 0.000 !       1.58 eA-3
Q121 0.821 0.344 0.121 !       1.57 eA-3
Q122 0.823 0.422 0.205 !       1.57 eA-3
C123 1.000 0.376 0.047 !       1.51 eA-3
C124 0.771 0.345 0.125 !       1.51 eA-3
Q125 0.500 0.064 0.229 !       1.40 eA-3
C126 0.711 0.503 0.059 !       1.38 eA-3
C127 1.000 0.406 0.063 !       1.38 eA-3
C128 0.750 0.249 0.145 !       1.37 eA-3
C129 0.828 0.093 0.136 !       1.33 eA-3
C130 0.475 0.124 0.066 !       1.31 eA-3
C131 0.713 0.166 0.110 !       1.31 eA-3
Q132 0.162 0.118 0.149 !       1.29 eA-3
C133 0.852 0.196 0.168 !       1.29 eA-3
Q134 0.500 0.125 0.196 !       1.26 eA-3
C135 0.273 0.220 0.152 !       1.23 eA-3
C136 0.715 0.305 0.363 !       1.23 eA-3
Q137 0.500 0.195 0.288 !       1.22 eA-3
Q138 1.000 0.430 0.358 !       1.21 eA-3
Q139 1.000 0.177 0.180 !       1.21 eA-3
C140 1.000 0.444 0.057 !       1.21 eA-3
Q141 0.750 0.125 0.251 !       1.21 eA-3
Q142 0.737 0.499 0.031 !       1.20 eA-3
Q143 0.671 0.063 0.145 !       1.15 eA-3
Q144 0.446 0.500 0.426 !       1.15 eA-3
Q145 0.091 0.504 0.312 !       1.15 eA-3
C146 0.716 0.444 0.086 !       1.13 eA-3
Q147 0.359 0.500 0.109 !       1.13 eA-3
C148 0.310 0.164-0.002 !       1.11 eA-3
C149 0.700 0.133 0.105 !       1.11 eA-3
C150 0.268 0.245 0.085 !       1.10 eA-3
C151 0.289 0.194 0.122 !       1.10 eA-3
C152 0.689 0.445 0.109 !       1.08 eA-3
C153 0.281 0.178 0.067 !       1.07 eA-3
Q154 0.888 0.496 0.125 !       1.07 eA-3
Q155 0.179 0.501 0.063 !       1.07 eA-3
C156 0.784 0.100 0.015 !       1.07 eA-3
C157 0.283 0.298 0.398 !       1.07 eA-3
C158 0.801 0.498 0.402 !       1.06 eA-3
Q159 0.500 0.345 0.663 !       1.06 eA-3
Q160 1.000 0.345 0.163 !       1.06 eA-3
C161 0.253 0.278 0.085 !       1.06 eA-3
C162 0.094 0.267 0.301 !       1.06 eA-3
Q163 0.661 0.391 0.000 !       1.05 eA-3
C164 0.899 0.500 0.027 !       1.05 eA-3
Q165 0.563 0.230 0.318 !       1.05 eA-3
Q166 0.437 0.270 0.182 !       1.05 eA-3
Q167 0.063 0.230 0.818 !       1.05 eA-3
Q168 0.341 0.469 0.222 !       1.05 eA-3
C169 0.243 0.414 0.000 !       1.04 eA-3
C170 0.685 0.013 0.426 !       1.04 eA-3
Q171 1.000 0.383 0.139 !       1.04 eA-3
C172 0.903 0.226 0.185 !       1.04 eA-3
Q173 0.694 0.501 0.039 !       1.03 eA-3
Q174 1.000 0.497 0.254 !       1.03 eA-3
Q175 0.407 0.501 0.281 !       1.02 eA-3
Q176 0.582 0.501 0.238 !       1.02 eA-3
C177 0.282 0.016 0.414 !       1.02 eA-3
Q178 0.500 0.495 0.031 !       1.02 eA-3
Q179 0.500 0.077 0.194 !       1.01 eA-3
C180 0.260 0.204 0.359 !       1.01 eA-3
Q181 0.375 0.499 0.230 !       1.00 eA-3
C182 0.192 0.463 0.442 !       1.00 eA-3
C183 0.096 0.421 0.044 !       0.99 eA-3
C184 0.101 0.484 0.001 !       0.99 eA-3
Q185 0.376 0.360 0.195 !       0.98 eA-3
C186 0.685 0.414 0.118 !       0.98 eA-3
Q187 0.379 0.314 0.187 !       0.97 eA-3
Q188 0.950 0.498 0.105 !       0.97 eA-3
C189 0.941 0.370 0.047 !       0.97 eA-3
Q190 0.403 0.015 0.348 !       0.97 eA-3
Q191 0.141 0.337 0.233 !       0.97 eA-3
Q192 0.139 0.055 0.163 !       0.97 eA-3
C193 0.266 0.454 0.060 !       0.97 eA-3
Q194 0.419 0.498 0.223 !       0.97 eA-3
Q195 0.647 0.039 0.304 !       0.97 eA-3
C196 0.550 0.062 0.063 !       0.96 eA-3
C197 0.403 0.132 0.061 !       0.95 eA-3
Q198 0.907 0.363 0.187 !       0.95 eA-3
Q199 0.389 0.313 0.157 !       0.94 eA-3
;
_refine_diff_density_max         2.805
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5702
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0495
_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)+(0.0644P)²+559.6918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4624
_reflns_number_total             5702
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01827h2.cif
_cod_data_source_block           Co-PMOF
_cod_depositor_comments
'Adding full bibliography for 7231971--7231978.cif.'
_cod_original_cell_volume        18569(8)
_cod_database_code               7231971
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.811
_shelx_estimated_absorpt_t_min   0.684
_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
C5 \\sim C2 \\sim C3 \\sim C4 \\sim O1 \\sim C1 \\sim N1 \\sim N2 \\sim C9
\\sim C7 \\sim C6 \\sim C8 \\sim C10: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O1W(0.125) H1WA(0.125) H1WB(0.125)
4.a Riding coordinates:
 O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C4(H4), C3(H3)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
Mo4 Mo 0.500000 0.06795(3) 0.29993(2) 0.01966(17) Uani 1 2 d S T P
Mo3 Mo 0.60104(3) 0.13035(2) 0.24349(2) 0.01957(14) Uani 1 1 d . . .
Mo2 Mo 0.67644(3) 0.07435(2) 0.20292(2) 0.01874(13) Uani 1 1 d . . .
Mo1 Mo 0.59141(4) 0.000000 0.14646(2) 0.02733(19) Uani 1 2 d S T P
Zn2 Zn 0.66837(5) 0.000000 0.27457(2) 0.0182(2) Uani 1 2 d S T P
Zn1 Zn 0.500000 0.12561(5) 0.17084(3) 0.0283(3) Uani 1 2 d S T P
P1 P 0.500000 0.000000 0.22316(6) 0.0129(5) Uani 1 4 d S T P
O12 O 0.7358(3) 0.000000 0.20242(12) 0.0179(11) Uani 1 2 d S T P
O7 O 0.6665(2) 0.06269(17) 0.24530(9) 0.0188(8) Uani 1 1 d . . .
O8 O 0.5700(3) 0.000000 0.29638(13) 0.0211(12) Uani 1 2 d S T P
O13 O 0.500000 0.1708(3) 0.24475(15) 0.0275(14) Uani 1 2 d S T P
O3 O 0.500000 0.0544(2) 0.24286(13) 0.0194(12) Uani 1 2 d S T P
O2 O 0.5742(3) 0.000000 0.20379(12) 0.0175(11) Uani 1 2 d S T P
O6 O 0.5849(2) 0.12385(18) 0.20134(10) 0.0249(9) Uani 1 1 d . . .
O4 O 0.500000 0.0514(3) 0.15053(14) 0.0286(14) Uani 1 2 d S T P
O11 O 0.7507(3) 0.11870(19) 0.19830(10) 0.0284(10) Uani 1 1 d . . .
O9 O 0.5790(2) 0.11118(18) 0.28638(10) 0.0239(9) Uani 1 1 d . . .
O5 O 0.6516(2) 0.0579(2) 0.16013(10) 0.0281(10) Uani 1 1 d . . .
O15 O 0.500000 0.0784(3) 0.33653(14) 0.0309(15) Uani 1 2 d S T P
Co1 Co 0.500000 0.500000 0.000000 0.0333(7) Uani 1 8 d S T P
N1 N 0.500000 0.4165(5) 0.000000 0.055(3) Uani 1 4 d S TU P
N2 N 0.500000 0.500000 0.0438(3) 0.045(3) Uani 1 4 d S TU P
O14 O 0.6608(2) 0.18569(18) 0.24799(12) 0.0307(10) Uani 1 1 d . . .
C9 C 0.500000 0.4536(5) 0.0620(2) 0.051(2) Uani 1 2 d S TU P
C8 C 0.500000 0.3977(5) 0.0536(3) 0.057(2) Uani 1 2 d S TU P
C10 C 0.500000 0.4710(5) 0.0919(3) 0.055(3) Uani 1 2 d S TU P
H10 H 0.500000 0.447414 0.108361 0.066 Uiso 1 2 calc RS T P
C7 C 0.500000 0.3816(5) 0.0244(3) 0.066(3) Uani 1 2 d S TU P
C5 C 0.500000 0.3518(6) 0.0769(3) 0.073(3) Uani 1 2 d S TU P
O1 O 0.5602(8) 0.1853(4) 0.1421(2) 0.130(4) Uani 1 1 d . U .
C1 C 0.500000 0.2077(8) 0.1347(5) 0.117(4) Uani 1 2 d S TU P
C2 C 0.500000 0.2574(8) 0.1145(5) 0.113(4) Uani 1 2 d S TU P
C6 C 0.500000 0.3233(6) 0.0149(3) 0.089(4) Uani 1 2 d S TU P
H6 H 0.500000 0.291517 0.026982 0.106 Uiso 1 2 calc RS T P
C4 C 0.5658(10) 0.3287(6) 0.0869(3) 0.116(4) Uani 1 1 d . U .
H4 H 0.612402 0.344188 0.080806 0.139 Uiso 1 1 calc R . .
C3 C 0.5663(11) 0.2822(6) 0.1061(4) 0.129(4) Uani 1 1 d . U .
H3 H 0.612892 0.268274 0.113174 0.155 Uiso 1 1 calc R . .
O10 O 0.6067(4) 0.000000 0.11010(15) 0.0443(19) Uani 1 2 d S T P
O1W O 0.628(2) 0.500000 0.000000 0.093(11) Uani 0.5 4 d S T P
H1WA H 0.655867 0.500000 0.015310 0.140 Uiso 0.25 2 d RS T P
H1WB H 0.655867 0.500000 -0.015310 0.140 Uiso 0.25 2 d RS T 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'
Co Co 0.3494 0.9721 '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_
_citation_id
_citation_doi
_citation_year
1 10.1038/s41467-018-06938-z 2018
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 Mo4 Mo4 37.46(13) 2_655 2_655
O8 Mo4 Mo4 37.46(13) . 2_655
O8 Mo4 O8 74.2(3) 2_655 .
O9 Mo4 Mo4 124.11(13) . 2_655
O9 Mo4 Mo4 124.11(13) 19_655 2_655
O9 Mo4 O8 87.85(19) 19_655 2_655
O9 Mo4 O8 150.9(2) . 2_655
O9 Mo4 O8 87.85(19) . .
O9 Mo4 O8 150.9(2) 19_655 .
O9 Mo4 O9 98.2(3) . 19_655
O15 Mo4 Mo4 98.4(2) . 2_655
O15 Mo4 O8 101.3(3) . .
O15 Mo4 O8 101.3(3) . 2_655
O15 Mo4 O9 104.6(2) . .
O15 Mo4 O9 104.6(2) . 19_655
O7 Mo3 Mo2 47.79(12) . .
O7 Mo3 O13 153.69(19) . .
O7 Mo3 O3 80.04(15) . .
O7 Mo3 O9 83.63(17) . .
O13 Mo3 Mo2 134.5(2) . .
O13 Mo3 O3 74.02(18) . .
O13 Mo3 O9 85.0(2) . .
O3 Mo3 Mo2 89.02(11) . .
O6 Mo3 Mo2 48.65(12) . .
O6 Mo3 O7 93.50(17) . .
O6 Mo3 O13 86.5(2) . .
O6 Mo3 O3 80.26(18) . .
O6 Mo3 O9 153.94(17) . .
O9 Mo3 Mo2 130.92(12) . .
O9 Mo3 O3 73.73(18) . .
O14 Mo3 Mo2 99.62(17) . .
O14 Mo3 O7 105.48(19) . .
O14 Mo3 O13 99.8(2) . .
O14 Mo3 O3 171.4(2) . .
O14 Mo3 O6 105.7(2) . .
O14 Mo3 O9 100.0(2) . .
O12 Mo2 Mo3 134.19(16) . .
O12 Mo2 O2 75.93(17) . .
O7 Mo2 Mo3 48.22(11) . .
O7 Mo2 O12 86.24(19) . .
O7 Mo2 O2 79.78(17) . .
O7 Mo2 O6 92.75(17) . .
O7 Mo2 O5 154.03(18) . .
O2 Mo2 Mo3 89.21(11) . .
O6 Mo2 Mo3 47.43(14) . .
O6 Mo2 O12 156.59(18) . .
O6 Mo2 O2 80.87(16) . .
O6 Mo2 O5 84.63(19) . .
O11 Mo2 Mo3 99.18(16) . .
O11 Mo2 O12 98.3(2) . .
O11 Mo2 O7 106.2(2) . .
O11 Mo2 O2 171.6(2) . .
O11 Mo2 O6 104.4(2) . .
O11 Mo2 O5 99.4(2) . .
O5 Mo2 Mo3 131.55(13) . .
O5 Mo2 O12 86.1(2) . .
O5 Mo2 O2 74.29(18) . .
O4 Mo1 Mo1 37.64(16) 2_655 2_655
O4 Mo1 Mo1 37.64(16) . 2_655
O4 Mo1 O4 74.3(3) 2_655 .
O5 Mo1 Mo1 124.93(14) 20 2_655
O5 Mo1 Mo1 124.93(14) . 2_655
O5 Mo1 O4 88.4(2) . .
O5 Mo1 O4 150.8(2) 20 .
O5 Mo1 O4 150.8(2) . 2_655
O5 Mo1 O4 88.4(2) 20 2_655
O5 Mo1 O5 96.6(3) . 20
O10 Mo1 Mo1 99.2(3) . 2_655
O10 Mo1 O4 102.5(3) . 2_655
O10 Mo1 O4 102.5(3) . .
O10 Mo1 O5 104.1(2) . 20
O10 Mo1 O5 104.1(2) . .
O12 Zn2 O7 111.59(15) 25_655 20
O12 Zn2 O7 111.60(15) 25_655 .
O12 Zn2 O8 117.9(2) 25_655 .
O7 Zn2 O7 96.1(2) . 20
O8 Zn2 O7 108.68(16) . 20
O8 Zn2 O7 108.68(16) . .
O6 Zn1 O6 93.7(2) . 19_655
O6 Zn1 O1 140.4(3) . 19_655
O6 Zn1 O1 140.4(3) 19_655 .
O6 Zn1 O1 94.1(3) . .
O6 Zn1 O1 94.0(3) 19_655 19_655
O6 Zn1 C1 117.2(3) 19_655 .
O6 Zn1 C1 117.2(3) . .
O4 Zn1 O6 107.48(17) . 19_655
O4 Zn1 O6 107.48(17) . .
O4 Zn1 O1 107.0(3) . 19_655
O4 Zn1 O1 107.0(3) . .
O4 Zn1 C1 111.9(6) . .
O1 Zn1 O1 57.3(6) 19_655 .
O1 Zn1 C1 28.7(3) 19_655 .
O1 Zn1 C1 28.7(3) . .
O3 P1 O3 110.3(5) 2_655 .
O2 P1 O3 108.76(14) 2_655 .
O2 P1 O3 108.76(14) . .
O2 P1 O3 108.76(14) . 2_655
O2 P1 O3 108.76(14) 2_655 2_655
O2 P1 O2 111.5(4) . 2_655
Mo2 O12 Mo2 119.0(3) 20 .
Zn2 O12 Mo2 115.11(15) 25_655 20
Zn2 O12 Mo2 115.11(15) 25_655 .
Mo3 O7 Zn2 130.0(2) . .
Mo2 O7 Mo3 83.99(16) . .
Mo2 O7 Zn2 139.7(2) . .
Mo4 O8 Mo4 105.1(3) 2_655 .
Zn2 O8 Mo4 124.20(16) . 2_655
Zn2 O8 Mo4 124.20(16) . .
Mo3 O13 Mo3 123.0(3) . 19_655
Mo3 O3 Mo3 88.92(19) . 19_655
P1 O3 Mo3 126.30(18) . .
P1 O3 Mo3 126.30(18) . 19_655
Mo2 O2 Mo2 89.17(18) 20 .
P1 O2 Mo2 126.70(17) . 20
P1 O2 Mo2 126.70(17) . .
Mo3 O6 Mo2 83.92(17) . .
Mo3 O6 Zn1 141.1(2) . .
Mo2 O6 Zn1 128.7(2) . .
Mo1 O4 Mo1 104.7(3) 2_655 .
Zn1 O4 Mo1 125.24(18) . 2_655
Zn1 O4 Mo1 125.24(18) . .
Mo4 O9 Mo3 126.2(2) . .
Mo1 O5 Mo2 126.1(2) . .
N1 Co1 N1 180.0 17_665 .
N1 Co1 N2 90.0 17_665 17_665
N1 Co1 N2 90.0 17_665 .
N1 Co1 N2 90.0 . .
N1 Co1 N2 90.0 . 17_665
N1 Co1 O1W 90.000(2) . .
N1 Co1 O1W 90.000(2) . 17_665
N1 Co1 O1W 90.000(3) 17_665 17_665
N1 Co1 O1W 90.000(3) 17_665 .
N2 Co1 N2 180.0 . 17_665
N2 Co1 O1W 90.000(3) . .
N2 Co1 O1W 90.000(2) 17_665 .
N2 Co1 O1W 90.000(3) . 17_665
N2 Co1 O1W 90.000(2) 17_665 17_665
O1W Co1 O1W 180.0 . 17_665
C7 N1 Co1 126.6(6) 18 .
C7 N1 Co1 126.6(6) . .
C7 N1 C7 106.8(13) 18 .
C9 N2 Co1 127.0(6) 2_665 .
C9 N2 Co1 127.0(6) . .
C9 N2 C9 106.0(13) 2_665 .
N2 C9 C8 126.8(10) . .
N2 C9 C10 110.2(10) . .
C8 C9 C10 122.9(10) . .
C9 C8 C7 122.1(10) . .
C9 C8 C5 119.5(12) . .
C7 C8 C5 118.3(12) . .
C10 C10 C9 106.8(7) 2_665 .
N1 C7 C6 109.1(11) . .
C8 C7 N1 127.4(10) . .
C8 C7 C6 123.5(11) . .
C4 C5 C8 121.6(7) . .
C4 C5 C8 121.6(7) 19_655 .
C4 C5 C4 116.6(15) . 19_655
C1 O1 Zn1 91.9(10) . .
O1 C1 Zn1 59.4(8) 19_655 .
O1 C1 Zn1 59.4(8) . .
O1 C1 O1 118.2(15) . 19_655
O1 C1 C2 120.8(8) . .
O1 C1 C2 120.8(8) 19_655 .
C2 C1 Zn1 177.6(18) . .
C3 C2 C1 121.0(8) . .
C3 C2 C1 121.0(8) 19_655 .
C3 C2 C3 117.8(16) . 19_655
C6 C6 C7 107.5(8) 18 .
C5 C4 C3 122.1(16) . .
C2 C3 C4 120.6(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo4 Mo4 3.2023(16) 2_655
Mo4 O8 2.017(4) 2_655
Mo4 O8 2.017(4) .
Mo4 O9 1.816(4) .
Mo4 O9 1.816(4) 19_655
Mo4 O15 1.677(6) .
Mo3 Mo2 2.6155(8) .
Mo3 O7 1.961(4) .
Mo3 O13 1.999(3) .
Mo3 O3 2.508(4) .
Mo3 O6 1.937(5) .
Mo3 O9 2.032(5) .
Mo3 O14 1.680(4) .
Mo2 O12 2.034(3) .
Mo2 O7 1.948(4) .
Mo2 O2 2.496(4) .
Mo2 O6 1.975(4) .
Mo2 O11 1.675(4) .
Mo2 O5 2.024(5) .
Mo1 Mo1 3.1783(17) 2_655
Mo1 O4 2.007(4) .
Mo1 O4 2.007(4) 2_655
Mo1 O5 1.829(5) 20
Mo1 O5 1.829(5) .
Mo1 O10 1.669(7) .
Zn2 O12 1.965(5) 25_655
Zn2 O7 1.986(4) .
Zn2 O7 1.986(4) 20
Zn2 O8 1.976(6) .
Zn1 O6 2.023(5) 19_655
Zn1 O6 2.023(5) .
Zn1 O4 1.976(7) .
Zn1 O1 2.183(9) 19_655
Zn1 O1 2.183(9) .
Zn1 C1 2.535(15) .
P1 O3 1.562(6) 2_655
P1 O3 1.562(6) .
P1 O2 1.561(6) 2_655
P1 O2 1.561(6) .
O12 Mo2 2.034(3) 20
O12 Zn2 1.965(5) 25_655
O8 Mo4 2.017(4) 2_655
O13 Mo3 1.999(3) 19_655
O3 Mo3 2.508(4) 19_655
O2 Mo2 2.496(4) 20
O4 Mo1 2.007(4) 2_655
Co1 N1 1.968(11) .
Co1 N1 1.968(11) 17_665
Co1 N2 1.987(12) .
Co1 N2 1.987(12) 17_665
Co1 O1W 2.22(4) .
Co1 O1W 2.22(4) 17_665
N1 C7 1.378(12) 18
N1 C7 1.378(12) .
N2 C9 1.368(13) .
N2 C9 1.368(13) 2_665
C9 C8 1.374(16) .
C9 C10 1.415(15) .
C8 C7 1.374(17) .
C8 C5 1.511(15) .
C10 C10 1.37(2) 2_665
C7 C6 1.440(17) .
C5 C4 1.344(16) .
C5 C4 1.344(16) 19_655
O1 C1 1.220(12) .
C1 O1 1.220(12) 19_655
C1 C2 1.488(19) .
C2 C3 1.347(18) 19_655
C2 C3 1.347(18) .
C6 C6 1.35(3) 18
C4 C3 1.402(14) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 0.342 0.000 4723 1452 ' '
2 -0.009 0.312 0.500 4723 1452 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 2 0.898
