#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:50:44 +0100 (jue 07 de nov de 2019) $
#$Revision: 224117 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/95/7049550.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_7049550
loop_
_publ_author_name
'Li, Feng-Cai'
'Tan, Li-Kun'
'Li, Xi-Li'
'Kong, Hua-Jie'
'Ge, Li-Ming'
'Yue, Ling-Yu'
'Han, Li-Feng'
_publ_section_title
;
 Syntheses, structures and catalytic properties of Evans-Showell-type
 polyoxometalate-based 3D metal-organic complexes constructed from the
 semi-rigid bis(pyridylformyl)piperazine ligand and transition metals.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5831
_journal_page_last               5841
_journal_paper_doi               10.1039/c9dt00499h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'0.5(C32 H56 Co4 Mo20 N8 O96 Zn4), C16 H16 N4 O2'
_chemical_formula_sum            'C32 H44 Co2 Mo10 N8 O50 Zn2'
_chemical_formula_weight         2548.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-14 deposited with the CCDC.    2019-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.817(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.544(2)
_cell_length_b                   14.2328(12)
_cell_length_c                   24.246(3)
_cell_measurement_reflns_used    8085
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      29.3350
_cell_measurement_theta_min      4.0170
_cell_volume                     7187.4(13)
_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      298.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17793
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         3.648
_exptl_absorpt_coefficient_mu    2.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46922
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_description       block
_exptl_crystal_F_000             4904
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.009
_refine_diff_density_min         -2.305
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7033
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0921
_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)+(0.0456P)²+642.2031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5513
_reflns_number_total             7033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00499h2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7049549--7049550.cif.'
_cod_original_cell_volume        7187.6(12)
_cod_database_code               7049550
_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.
;
_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,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O11) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O25) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Rotating group:
 O22(H22A,H22B), O23(H23A,H23B), O24(H24A,H24B)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C13(H13)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
C1 C 0.6728(8) 0.1609(14) 0.4964(8) 0.050(5) Uani 1 1 d . .
H1 H 0.7099 0.1289 0.4945 0.060 Uiso 1 1 calc R .
C2 C 0.6700(9) 0.2008(18) 0.5470(8) 0.067(6) Uani 1 1 d . .
H2 H 0.7032 0.1912 0.5795 0.080 Uiso 1 1 calc R .
C3 C 0.6181(8) 0.2550(14) 0.5497(8) 0.050(5) Uani 1 1 d . .
H3 H 0.6170 0.2865 0.5831 0.060 Uiso 1 1 calc R .
C4 C 0.5678(7) 0.2614(11) 0.5016(7) 0.036(4) Uani 1 1 d . .
C5 C 0.5733(8) 0.2164(13) 0.4529(7) 0.042(4) Uani 1 1 d . .
H5 H 0.5396 0.2209 0.4202 0.051 Uiso 1 1 calc R .
C6 C 0.5053(8) 0.3115(12) 0.5008(7) 0.039(4) Uani 1 1 d . .
C7 C 0.5640(7) 0.4646(12) 0.5219(7) 0.037(4) Uani 1 1 d . .
H7A H 0.6002 0.4294 0.5158 0.044 Uiso 1 1 calc R .
H7B H 0.5750 0.4865 0.5611 0.044 Uiso 1 1 calc R .
C8 C 0.4489(8) 0.4518(12) 0.5180(7) 0.039(4) Uani 1 1 d . .
H8A H 0.4542 0.4726 0.5570 0.046 Uiso 1 1 calc R .
H8B H 0.4130 0.4085 0.5084 0.046 Uiso 1 1 calc R .
Co1 Co 0.43332(8) 0.53755(12) 0.23211(7) 0.0163(4) Uani 1 1 d . .
Mo1 Mo 0.49114(6) 0.69455(9) 0.17973(5) 0.0266(3) Uani 1 1 d . .
Mo2 Mo 0.64754(6) 0.69993(10) 0.22443(6) 0.0314(3) Uani 1 1 d . .
Mo3 Mo 0.72452(5) 0.53691(9) 0.31182(5) 0.0265(3) Uani 1 1 d . .
Mo4 Mo 0.63923(5) 0.37437(9) 0.35745(5) 0.0227(3) Uani 1 1 d . .
Mo5 Mo 0.48266(5) 0.38455(8) 0.31336(5) 0.0195(3) Uani 1 1 d . .
N1 N 0.6255(6) 0.1661(10) 0.4506(5) 0.036(3) Uani 1 1 d . .
N2 N 0.5083(6) 0.4041(10) 0.5123(6) 0.037(3) Uani 1 1 d . .
O1 O 0.4348(5) 0.6669(8) 0.1182(5) 0.039(3) Uani 1 1 d . .
O2 O 0.4864(6) 0.8141(9) 0.1841(5) 0.047(3) Uani 1 1 d . .
O3 O 0.5715(4) 0.6831(7) 0.1624(4) 0.031(2) Uani 1 1 d . .
O4 O 0.6435(5) 0.8192(9) 0.2362(5) 0.051(3) Uani 1 1 d . .
O5 O 0.7021(5) 0.6915(8) 0.1846(4) 0.042(3) Uani 1 1 d . .
O6 O 0.7004(5) 0.6660(7) 0.2993(4) 0.029(2) Uani 1 1 d . .
O7 O 0.7748(5) 0.5238(8) 0.2683(5) 0.040(3) Uani 1 1 d . .
O8 O 0.7727(5) 0.5472(9) 0.3779(5) 0.048(3) Uani 1 1 d . .
O9 O 0.6991(4) 0.4074(7) 0.3138(4) 0.026(2) Uani 1 1 d . .
O10 O 0.6855(4) 0.3850(8) 0.4252(4) 0.036(2) Uani 1 1 d . .
O11 O 0.6338(5) 0.2568(7) 0.3428(4) 0.032(2) Uani 1 1 d . U
O12 O 0.5585(4) 0.3973(7) 0.3732(4) 0.023(2) Uani 1 1 d . .
O13 O 0.4809(4) 0.2657(7) 0.3068(4) 0.026(2) Uani 1 1 d . U
O14 O 0.4239(5) 0.4130(7) 0.3461(4) 0.029(2) Uani 1 1 d . .
O15 O 0.4967(4) 0.5363(7) 0.3000(3) 0.0214(19) Uani 1 1 d . .
O16 O 0.4378(4) 0.4065(7) 0.2323(4) 0.026(2) Uani 1 1 d . .
O17 O 0.3634(4) 0.5446(7) 0.2668(4) 0.028(2) Uani 1 1 d . .
O18 O 0.3671(4) 0.5268(6) 0.1593(4) 0.0208(19) Uani 1 1 d . .
O19 O 0.4371(4) 0.6703(6) 0.2341(4) 0.0197(18) Uani 1 1 d . U
O20 O 0.4553(5) 0.2670(9) 0.4901(6) 0.050(3) Uani 1 1 d . .
O22 O 0.5373(7) 0.1019(10) 0.3359(7) 0.076(5) Uani 1 1 d . .
H22A H 0.5287 0.0854 0.2988 0.114 Uiso 1 1 d GR .
H22B H 0.5170 0.1579 0.3337 0.114 Uiso 1 1 d GR .
O23 O 0.6368(9) 0.0560(14) 0.2917(9) 0.098(6) Uani 1 1 d . .
H23A H 0.6002 0.0218 0.2733 0.147 Uiso 1 1 d GR .
H23B H 0.6684 0.0098 0.2932 0.147 Uiso 1 1 d GR .
O24 O 0.7287(6) 0.1058(10) 0.3875(7) 0.067(4) Uani 1 1 d . .
H24A H 0.7420 0.1058 0.3552 0.101 Uiso 1 1 d GR .
H24B H 0.7453 0.0515 0.4036 0.101 Uiso 1 1 d GR .
O25 O 0.6283(9) -0.0307(13) 0.3996(8) 0.089(5) Uani 1 1 d . U
Zn1 Zn 0.63262(9) 0.11053(15) 0.37294(9) 0.0437(5) Uani 1 1 d . .
C9 C 0.6607(7) 0.2378(13) 0.2120(7) 0.043(4) Uani 1 1 d . .
H9 H 0.6483 0.2118 0.2428 0.051 Uiso 1 1 calc R .
C10 C 0.6399(7) 0.1970(12) 0.1581(6) 0.036(3) Uani 1 1 d . .
H10 H 0.6142 0.1435 0.1518 0.043 Uiso 1 1 calc R .
C11 C 0.6592(7) 0.2401(12) 0.1153(6) 0.036(4) Uani 1 1 d . .
H11 H 0.6445 0.2164 0.0785 0.043 Uiso 1 1 calc R .
C12 C 0.6997(6) 0.3176(11) 0.1235(6) 0.026(3) Uani 1 1 d . .
C13 C 0.7187(7) 0.3503(12) 0.1769(7) 0.036(4) Uani 1 1 d . .
H13 H 0.7472 0.4006 0.1846 0.044 Uiso 1 1 calc R .
C14 C 0.7200(7) 0.3650(11) 0.0767(7) 0.032(3) Uani 1 1 d . .
C15 C 0.7749(9) 0.2206(12) 0.0570(7) 0.045(4) Uani 1 1 d . .
H15A H 0.7687 0.1996 0.0932 0.054 Uiso 1 1 calc R .
H15B H 0.8207 0.2261 0.0608 0.054 Uiso 1 1 calc R .
C16 C 0.7537(9) 0.3511(11) -0.0110(7) 0.043(4) Uani 1 1 d . .
H16A H 0.7990 0.3604 -0.0083 0.052 Uiso 1 1 calc R .
H16B H 0.7318 0.4109 -0.0193 0.052 Uiso 1 1 calc R .
N3 N 0.6980(6) 0.3134(10) 0.2198(5) 0.037(3) Uani 1 1 d . .
N4 N 0.7446(7) 0.3116(10) 0.0427(5) 0.039(3) Uani 1 1 d . .
O21 O 0.7076(5) 0.4479(8) 0.0689(5) 0.041(3) Uani 1 1 d . .
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'
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
N1 C1 C2 122.4(16) . .
C1 C2 C3 120.0(17) . .
C2 C3 C4 118.0(17) . .
C3 C4 C6 123.0(16) . .
C5 C4 C3 118.3(15) . .
C5 C4 C6 118.6(14) . .
N1 C5 C4 122.7(15) . .
N2 C6 C4 117.5(14) . .
O20 C6 C4 119.4(16) . .
O20 C6 N2 123.0(16) . .
N2 C7 C8 110.8(13) . 5_666
N2 C8 C7 108.9(13) . 5_666
Co1 Co1 Mo1 67.89(5) 2_655 .
Co1 Co1 Mo5 67.92(5) 2_655 .
Mo5 Co1 Mo1 135.81(6) . .
O15 Co1 Co1 41.7(2) . 2_655
O15 Co1 Co1 41.3(3) 2_655 2_655
O15 Co1 Mo1 95.3(3) . .
O15 Co1 Mo1 50.3(3) 2_655 .
O15 Co1 Mo5 48.7(3) . .
O15 Co1 Mo5 94.6(3) 2_655 .
O15 Co1 O15 83.0(4) . 2_655
O15 Co1 O16 87.8(4) . .
O15 Co1 O16 86.8(4) 2_655 .
O15 Co1 O17 177.1(4) 2_655 .
O15 Co1 O17 95.5(4) . .
O15 Co1 O18 95.9(4) 2_655 .
O15 Co1 O18 174.9(4) . .
O15 Co1 O19 88.2(4) . .
O15 Co1 O19 89.2(4) 2_655 .
O16 Co1 Co1 87.1(3) . 2_655
O16 Co1 Mo1 136.0(3) . .
O16 Co1 Mo5 41.5(3) . .
O16 Co1 O17 95.6(4) . .
O16 Co1 O18 87.2(4) . .
O16 Co1 O19 174.7(4) . .
O17 Co1 Co1 137.1(3) . 2_655
O17 Co1 Mo1 127.5(3) . .
O17 Co1 Mo5 86.2(3) . .
O17 Co1 O18 85.8(4) . .
O18 Co1 Co1 137.1(3) . 2_655
O18 Co1 Mo1 87.8(3) . .
O18 Co1 Mo5 126.6(3) . .
O19 Co1 Co1 87.6(3) . 2_655
O19 Co1 Mo1 41.0(3) . .
O19 Co1 Mo5 135.7(3) . .
O19 Co1 O17 88.3(4) . .
O19 Co1 O18 96.7(4) . .
O1 Mo1 Co1 85.3(4) . .
O1 Mo1 O3 105.8(5) . .
O1 Mo1 O15 88.7(4) . 2_655
O1 Mo1 O19 97.6(4) . .
O1 Mo1 O19 157.7(4) . 2_655
O2 Mo1 Co1 132.7(4) . .
O2 Mo1 O1 104.0(6) . .
O2 Mo1 O3 99.9(5) . .
O2 Mo1 O15 164.6(4) . 2_655
O2 Mo1 O19 97.5(5) . 2_655
O2 Mo1 O19 94.4(4) . .
O3 Mo1 Co1 122.3(3) . .
O3 Mo1 O15 84.5(4) . 2_655
O3 Mo1 O19 148.5(4) . .
O3 Mo1 O19 75.3(4) . 2_655
O15 Mo1 Co1 38.5(2) 2_655 .
O19 Mo1 Co1 75.9(2) 2_655 .
O19 Mo1 Co1 38.4(3) . .
O19 Mo1 O15 75.1(3) . 2_655
O19 Mo1 O15 69.1(3) 2_655 2_655
O19 Mo1 O19 75.1(4) . 2_655
O3 Mo2 O6 150.9(4) . .
O3 Mo2 O17 82.1(4) . 2_655
O3 Mo2 O19 73.3(3) . 2_655
O4 Mo2 O3 100.5(5) . .
O4 Mo2 O6 97.6(5) . .
O4 Mo2 O17 160.7(5) . 2_655
O4 Mo2 O19 91.6(5) . 2_655
O5 Mo2 O3 96.9(4) . .
O5 Mo2 O4 103.6(6) . .
O5 Mo2 O6 100.8(5) . .
O5 Mo2 O17 95.1(5) . 2_655
O5 Mo2 O19 163.4(4) . 2_655
O6 Mo2 O17 73.6(4) . 2_655
O6 Mo2 O19 83.6(3) . 2_655
O17 Mo2 O19 70.6(3) 2_655 2_655
O6 Mo3 O9 148.9(4) . .
O6 Mo3 O17 72.1(4) . 2_655
O6 Mo3 O18 83.5(4) . 2_655
O7 Mo3 O6 101.3(5) . .
O7 Mo3 O9 98.0(5) . .
O7 Mo3 O17 90.6(4) . 2_655
O7 Mo3 O18 158.1(4) . 2_655
O8 Mo3 O6 98.3(5) . .
O8 Mo3 O7 105.3(5) . .
O8 Mo3 O9 99.8(5) . .
O8 Mo3 O17 162.9(5) . 2_655
O8 Mo3 O18 94.9(4) . 2_655
O9 Mo3 O17 83.6(4) . 2_655
O9 Mo3 O18 69.9(3) . 2_655
O18 Mo3 O17 70.4(3) 2_655 2_655
O9 Mo4 O16 82.0(4) . 2_655
O9 Mo4 O18 71.2(4) . 2_655
O10 Mo4 O9 101.6(4) . .
O10 Mo4 O11 106.3(5) . .
O10 Mo4 O12 97.5(4) . .
O10 Mo4 O16 162.2(5) . 2_655
O10 Mo4 O18 94.8(5) . 2_655
O11 Mo4 O9 98.3(4) . .
O11 Mo4 O12 101.1(4) . .
O11 Mo4 O16 90.2(4) . 2_655
O11 Mo4 O18 158.1(4) . 2_655
O12 Mo4 O9 147.6(4) . .
O12 Mo4 O16 72.3(3) . 2_655
O12 Mo4 O18 81.5(4) . 2_655
O18 Mo4 O16 69.7(3) 2_655 2_655
O12 Mo5 Co1 122.3(3) . .
O12 Mo5 O15 84.0(4) . .
O12 Mo5 O16 75.6(3) . 2_655
O12 Mo5 O16 148.2(4) . .
O13 Mo5 Co1 132.7(3) . .
O13 Mo5 O12 99.3(4) . .
O13 Mo5 O14 106.2(5) . .
O13 Mo5 O15 163.2(4) . .
O13 Mo5 O16 94.0(4) . .
O13 Mo5 O16 95.3(4) . 2_655
O14 Mo5 Co1 87.2(3) . .
O14 Mo5 O12 102.6(4) . .
O14 Mo5 O15 89.0(4) . .
O14 Mo5 O16 101.1(4) . .
O14 Mo5 O16 158.4(4) . 2_655
O15 Mo5 Co1 38.9(2) . .
O15 Mo5 O16 69.4(3) . 2_655
O16 Mo5 Co1 38.6(3) . .
O16 Mo5 Co1 76.2(2) 2_655 .
O16 Mo5 O15 75.6(3) . .
O16 Mo5 O16 74.5(4) . 2_655
C1 N1 C5 118.4(15) . .
C1 N1 Zn1 121.7(11) . .
C5 N1 Zn1 119.6(11) . .
C6 N2 C7 127.6(13) . .
C6 N2 C8 118.1(13) . .
C7 N2 C8 114.3(13) . .
Mo1 O3 Mo2 117.3(5) . .
Mo3 O6 Mo2 117.2(5) . .
Mo4 O9 Mo3 118.8(4) . .
Mo4 O11 Zn1 149.3(6) . .
Mo5 O12 Mo4 118.9(5) . .
Co1 O15 Co1 96.9(4) . 2_655
Co1 O15 Mo1 91.2(4) 2_655 2_655
Co1 O15 Mo1 101.4(4) . 2_655
Co1 O15 Mo5 103.1(4) 2_655 .
Co1 O15 Mo5 92.4(4) . .
Mo5 O15 Mo1 158.9(4) . 2_655
Co1 O16 Mo4 99.4(4) . 2_655
Co1 O16 Mo5 100.4(4) . 2_655
Co1 O16 Mo5 99.9(4) . .
Mo5 O16 Mo4 155.7(5) . 2_655
Mo5 O16 Mo4 88.0(3) 2_655 2_655
Mo5 O16 Mo5 102.9(4) . 2_655
Co1 O17 Mo2 102.0(4) . 2_655
Co1 O17 Mo3 101.9(4) . 2_655
Mo2 O17 Mo3 92.3(4) 2_655 2_655
Co1 O18 Mo3 101.9(4) . 2_655
Co1 O18 Mo4 103.7(4) . 2_655
Mo4 O18 Mo3 95.8(3) 2_655 2_655
Co1 O19 Mo1 100.6(4) . .
Co1 O19 Mo1 100.9(4) . 2_655
Co1 O19 Mo2 99.1(4) . 2_655
Mo1 O19 Mo1 101.9(3) . 2_655
Mo1 O19 Mo2 154.6(4) . 2_655
Mo1 O19 Mo2 89.9(3) 2_655 2_655
N1 Zn1 O11 87.2(5) . .
N1 Zn1 O23 177.9(6) . .
N1 Zn1 O25 93.7(6) . .
O22 Zn1 N1 97.1(6) . .
O22 Zn1 O11 90.4(5) . .
O22 Zn1 O23 81.1(7) . .
O22 Zn1 O25 87.7(6) . .
O23 Zn1 O11 91.7(6) . .
O24 Zn1 N1 99.5(6) . .
O24 Zn1 O11 89.5(5) . .
O24 Zn1 O22 163.4(7) . .
O24 Zn1 O23 82.3(7) . .
O24 Zn1 O25 92.2(6) . .
O25 Zn1 O11 177.9(6) . .
O25 Zn1 O23 87.3(7) . .
N3 C9 C10 120.6(15) . .
C11 C10 C9 116.0(16) . .
C10 C11 C12 123.6(14) . .
C11 C12 C14 123.4(13) . .
C13 C12 C11 116.1(14) . .
C13 C12 C14 120.5(14) . .
C12 C13 N3 122.3(14) . .
N4 C14 C12 117.3(13) . .
O21 C14 C12 117.9(13) . .
O21 C14 N4 124.5(15) . .
N4 C15 C16 110.6(14) . 7_655
N4 C16 C15 105.7(14) . 7_655
C9 N3 C13 121.2(14) . .
C14 N4 C15 126.1(13) . .
C14 N4 C16 119.6(13) . .
C15 N4 C16 113.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.37(3) .
C1 N1 1.30(2) .
C2 C3 1.38(2) .
C3 C4 1.38(2) .
C4 C5 1.37(2) .
C4 C6 1.52(2) .
C5 N1 1.35(2) .
C6 N2 1.35(2) .
C6 O20 1.219(19) .
C7 C8 1.51(2) 5_666
C7 N2 1.448(19) .
C8 C7 1.51(2) 5_666
C8 N2 1.485(18) .
Co1 Co1 2.781(3) 2_655
Co1 Mo1 2.995(2) .
Co1 Mo5 2.946(2) .
Co1 O15 1.864(8) 2_655
Co1 O15 1.850(9) .
Co1 O16 1.868(9) .
Co1 O17 1.907(8) .
Co1 O18 1.972(9) .
Co1 O19 1.891(9) .
Mo1 O1 1.711(11) .
Mo1 O2 1.709(13) .
Mo1 O3 1.890(9) .
Mo1 O15 2.306(9) 2_655
Mo1 O19 2.285(8) 2_655
Mo1 O19 1.999(8) .
Mo2 O3 1.934(10) .
Mo2 O4 1.728(14) .
Mo2 O5 1.705(11) .
Mo2 O6 1.941(10) .
Mo2 O17 2.239(10) 2_655
Mo2 O19 2.336(8) 2_655
Mo3 O6 1.913(10) .
Mo3 O7 1.706(10) .
Mo3 O8 1.678(11) .
Mo3 O9 1.927(10) .
Mo3 O17 2.322(9) 2_655
Mo3 O18 2.261(8) 2_655
Mo4 O9 1.925(9) .
Mo4 O10 1.697(10) .
Mo4 O11 1.708(10) .
Mo4 O12 1.902(8) .
Mo4 O16 2.420(9) 2_655
Mo4 O18 2.206(9) 2_655
Mo5 O12 1.895(9) .
Mo5 O13 1.698(10) .
Mo5 O14 1.706(9) .
Mo5 O15 2.217(10) .
Mo5 O16 1.980(9) .
Mo5 O16 2.286(9) 2_655
N1 Zn1 2.085(13) .
O11 Zn1 2.210(11) .
O15 Co1 1.864(8) 2_655
O15 Mo1 2.306(9) 2_655
O16 Mo4 2.420(9) 2_655
O16 Mo5 2.286(9) 2_655
O17 Mo2 2.239(10) 2_655
O17 Mo3 2.322(9) 2_655
O18 Mo3 2.261(8) 2_655
O18 Mo4 2.206(9) 2_655
O19 Mo1 2.285(8) 2_655
O19 Mo2 2.336(8) 2_655
O22 Zn1 2.024(14) .
O23 Zn1 2.140(19) .
O24 Zn1 2.010(12) .
O25 Zn1 2.121(19) .
C9 C10 1.40(2) .
C9 N3 1.33(2) .
C10 C11 1.36(2) .
C11 C12 1.39(2) .
C12 C13 1.34(2) .
C12 C14 1.48(2) .
C13 N3 1.34(2) .
C14 N4 1.328(19) .
C14 O21 1.213(18) .
C15 C16 1.52(2) 7_655
C15 N4 1.45(2) .
C16 C15 1.52(2) 7_655
C16 N4 1.475(19) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 180.1 35.2 H2O
2 0.000 0.500 0.500 180.1 35.2 H2O
3 0.500 0.000 0.000 180.1 35.2 H2O
4 0.500 1.000 0.500 180.1 35.2 H2O
