#------------------------------------------------------------------------------
#$Date: 2019-11-03 10:56:03 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/80/4128066.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_4128066
loop_
_publ_author_name
'Castillo-Blas, Celia'
'López-Salas, Nieves'
'Gutiérrez, María C'
'Puente-Orench, Inés'
'Gutiérrez-Puebla, Enrique'
'Ferrer, M. Luisa'
'Monge, M Ángeles'
'Gándara, Felipe'
_publ_section_title
;
 Encoding Metal-Cation Arrangements in Metal-Organic Frameworks for
 Programming the Composition of Electrocatalytically Active Multimetal
 Oxides.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1766
_journal_page_last               1774
_journal_paper_doi               10.1021/jacs.8b12860
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'C17 H8 Ca0.07 Co0.27 F6 Mn0.43 O4 Zn0.23, O0.38'
_chemical_formula_sum            'C17 H8 Ca0.07 Co0.27 F6 Mn0.43 O4.38 Zn0.23'
_chemical_formula_weight         453.68
_space_group_crystal_system      hexagonal
_space_group_IT_number           179
_space_group_name_Hall           'P 65 2 (0 0 1)'
_space_group_name_H-M_alt        'P 65 2 2'
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   21.2716(12)
_cell_length_b                   21.2716(12)
_cell_length_c                   15.1756(11)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    250
_cell_measurement_theta_max      65.662
_cell_measurement_theta_min      2.398
_cell_volume                     5946.7(6)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      250
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Vantec 500'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27460
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        65.861
_diffrn_reflns_theta_max         65.861
_diffrn_reflns_theta_min         2.398
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.474
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1656 before and 0.1061 after correction. The Ratio of minimum to maximum transmission is 0.5651. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       needle
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details
;
 Flack x determined using 1163 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.618
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.618
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0774
_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          0.2006
_refine_ls_wR_factor_ref         0.2064
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3120
_reflns_number_total             3440
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Zn0.24Mn0.37Co0.31Ca0.08(hfipbb).cif
_cod_data_source_block           1444
_cod_original_cell_volume        5946.7(8)
_cod_database_code               4128066
_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_max   0.735
_shelx_estimated_absorpt_t_min   0.515
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Mn02, Ca02}
3. Uiso/Uaniso restraints and constraints
Uanis(Zn01) = Uanis(Co01)
Uanis(Mn02) = Uanis(Ca02)
4. Others
 Sof(Co01)=0.5*(1-FVAR(2))
 Sof(Zn01)=0.5*FVAR(2)
 Sof(Ca02)=0.5*(1-FVAR(3))
 Sof(Mn02)=0.5*FVAR(3)
 Fixed Sof: O1(0.125) O0AA(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00J(H00J), C00K(H00K), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.2826(3) 0.7174(3) 0.0833 0.0227(5) Uani 0.46(2) 2 d S T P A 1
Mn02 Mn 0.32476(4) 0.64951(9) 0.2500 0.0215(6) Uani 0.87(4) 2 d S T P B 1
O003 O -0.2553(3) 0.3746(3) 0.5204(4) 0.0267(12) Uani 1 1 d . . . . .
F004 F -0.0937(4) 0.7041(4) 0.3164(5) 0.066(2) Uani 1 1 d . . . . .
O005 O -0.2669(3) 0.4244(3) 0.6449(4) 0.0327(14) Uani 1 1 d . . . . .
O006 O 0.2300(3) 0.6555(3) 0.2749(4) 0.0359(15) Uani 1 1 d . . . . .
F007 F 0.0474(4) 0.7377(4) 0.5718(5) 0.071(2) Uani 1 1 d . . . . .
O008 O 0.2036(4) 0.7012(4) 0.1575(4) 0.0428(17) Uani 1 1 d . . . . .
F009 F 0.0835(4) 0.8248(4) 0.4785(6) 0.088(3) Uani 1 1 d . . . . .
F00A F -0.0154(4) 0.8125(4) 0.3567(6) 0.077(3) Uani 1 1 d . . . . .
F00B F -0.0117(4) 0.7938(3) 0.5557(6) 0.084(3) Uani 1 1 d . . . . .
F00C F -0.1107(4) 0.7483(4) 0.4345(6) 0.083(3) Uani 1 1 d . . . . .
C00D C -0.1865(4) 0.5030(4) 0.5360(6) 0.0282(18) Uani 1 1 d . . . . .
C00E C 0.1948(4) 0.6799(5) 0.2369(6) 0.033(2) Uani 1 1 d . . . . .
C00F C 0.1018(5) 0.7185(5) 0.2491(7) 0.040(2) Uani 1 1 d . . . . .
H00F H 0.1129 0.7355 0.1908 0.048 Uiso 1 1 calc R . . . .
C00G C -0.2409(4) 0.4300(4) 0.5701(6) 0.0287(18) Uani 1 1 d . . . . .
C00H C -0.1643(5) 0.5647(5) 0.5869(7) 0.035(2) Uani 1 1 d . . . . .
H00H H -0.1861 0.5605 0.6421 0.042 Uiso 1 1 calc R . . . .
C00I C -0.0792(4) 0.6396(4) 0.4755(6) 0.0312(19) Uani 1 1 d . . . . .
C00J C -0.1041(5) 0.5774(5) 0.4253(6) 0.0331(19) Uani 1 1 d . . . . .
H00J H -0.0837 0.5814 0.3692 0.040 Uiso 1 1 calc R . . . .
C00K C -0.1114(5) 0.6313(5) 0.5587(6) 0.040(2) Uani 1 1 d . . . . .
H00K H -0.0963 0.6720 0.5954 0.048 Uiso 1 1 calc R . . . .
C00L C 0.0337(4) 0.7025(5) 0.3815(6) 0.032(2) Uani 1 1 d . . . . .
C00M C 0.1365(4) 0.6844(5) 0.2877(6) 0.0324(19) Uani 1 1 d . . . . .
C00N C 0.1188(5) 0.6592(5) 0.3734(6) 0.036(2) Uani 1 1 d . . . . .
H00N H 0.1422 0.6368 0.4007 0.044 Uiso 1 1 calc R . . . .
C00O C 0.0674(5) 0.6669(5) 0.4183(7) 0.039(2) Uani 1 1 d . . . . .
H00O H 0.0545 0.6478 0.4755 0.047 Uiso 1 1 calc R . . . .
C00P C -0.1566(5) 0.5108(5) 0.4528(6) 0.0314(19) Uani 1 1 d . . . . .
H00P H -0.1726 0.4703 0.4156 0.038 Uiso 1 1 calc R . . . .
C00Q C 0.0516(5) 0.7273(6) 0.2962(8) 0.045(3) Uani 1 1 d . . . . .
H00Q H 0.0290 0.7507 0.2696 0.055 Uiso 1 1 calc R . . . .
C00R C 0.0252(6) 0.7672(6) 0.5132(10) 0.061(4) Uani 1 1 d . . . . .
C00S C -0.0597(6) 0.7450(6) 0.3854(10) 0.057(4) Uani 1 1 d . . . . .
C00T C -0.0204(5) 0.7128(5) 0.4383(7) 0.040(2) Uani 1 1 d . . . . .
O1 O 0.0000 0.458(10) 0.1667 0.31(11) Uiso 0.25 2 d S T P . .
Co01 Co 0.2832(3) 0.7168(3) 0.0833 0.0227(5) Uani 0.54(2) 2 d S T P A 2
Ca02 Ca 0.32476(4) 0.64951(9) 0.2500 0.0215(6) Uani 0.13(4) 2 d S T P A 2
O0AA O -0.023(5) 0.487(4) 0.200(5) 0.17(3) Uiso 0.25 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 0.0181 0.0091 '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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O003 Zn01 O003 106.2(6) 4_564 7_565
O008 Zn01 O003 114.8(3) . 7_565
O008 Zn01 O003 114.8(3) 10_665 4_564
O008 Zn01 O003 108.0(3) 10_665 7_565
O008 Zn01 O003 108.0(3) . 4_564
O008 Zn01 O008 105.3(7) 10_665 .
O003 Mn02 O003 83.8(3) 6_664 7_565
O005 Mn02 O003 88.8(2) 4_564 7_565
O005 Mn02 O003 164.8(2) 8_666 7_565
O005 Mn02 O003 164.8(2) 4_564 6_664
O005 Mn02 O003 88.8(2) 8_666 6_664
O005 Mn02 O005 101.2(3) 8_666 4_564
O006 Mn02 O003 79.8(2) . 6_664
O006 Mn02 O003 95.7(2) 11 6_664
O006 Mn02 O003 95.7(2) . 7_565
O006 Mn02 O003 79.8(2) 11 7_565
O006 Mn02 O005 96.0(3) . 8_666
O006 Mn02 O005 87.8(2) 11 8_666
O006 Mn02 O005 96.0(3) 11 4_564
O006 Mn02 O005 87.8(2) . 4_564
O006 Mn02 O006 174.0(4) 11 .
Zn01 O003 Mn02 96.7(2) 4_565 5_455
C00G O003 Zn01 115.7(5) . 4_565
C00G O003 Mn02 123.7(5) . 5_455
C00G O003 Co01 115.5(5) . 4_565
C00G O003 Ca02 123.7(5) . 5_455
Co01 O003 Ca02 96.5(2) 4_565 5_455
C00G O005 Mn02 144.6(6) . 4_565
C00G O005 Ca02 144.6(6) . 4_565
C00E O006 Mn02 137.0(6) . .
C00E O006 Ca02 137.0(6) . .
C00E O008 Zn01 125.8(6) . .
C00E O008 Co01 125.4(6) . .
C00H C00D C00G 120.9(8) . .
C00P C00D C00G 120.8(8) . .
C00P C00D C00H 118.4(8) . .
O006 C00E O008 125.3(8) . .
O006 C00E C00M 118.4(9) . .
O006 C00E Ca02 27.3(4) . .
O008 C00E C00M 116.3(8) . .
O008 C00E Ca02 98.4(5) . .
C00M C00E Ca02 145.0(7) . .
C00M C00F H00F 119.9 . .
C00Q C00F H00F 119.9 . .
C00Q C00F C00M 120.1(10) . .
O003 C00G C00D 116.8(8) . .
O003 C00G Ca02 101.4(5) . 4_565
O005 C00G O003 123.5(7) . .
O005 C00G C00D 119.6(7) . .
O005 C00G Ca02 22.5(4) . 4_565
C00D C00G Ca02 140.8(6) . 4_565
C00D C00H H00H 119.2 . .
C00K C00H C00D 121.5(9) . .
C00K C00H H00H 119.2 . .
C00J C00I C00K 116.5(8) . .
C00J C00I C00T 119.7(8) . .
C00K C00I C00T 123.8(8) . .
C00I C00J H00J 118.3 . .
C00P C00J C00I 123.4(9) . .
C00P C00J H00J 118.3 . .
C00H C00K C00I 120.6(8) . .
C00H C00K H00K 119.7 . .
C00I C00K H00K 119.7 . .
C00O C00L C00T 118.5(9) . .
C00Q C00L C00O 117.7(9) . .
C00Q C00L C00T 123.8(9) . .
C00F C00M C00E 119.0(9) . .
C00N C00M C00E 122.0(8) . .
C00N C00M C00F 118.9(8) . .
C00M C00N H00N 120.0 . .
C00O C00N C00M 120.0(9) . .
C00O C00N H00N 120.0 . .
C00L C00O H00O 119.1 . .
C00N C00O C00L 121.7(9) . .
C00N C00O H00O 119.1 . .
C00D C00P H00P 120.2 . .
C00J C00P C00D 119.6(8) . .
C00J C00P H00P 120.2 . .
C00F C00Q C00L 121.5(10) . .
C00F C00Q H00Q 119.3 . .
C00L C00Q H00Q 119.3 . .
F007 C00R F009 108.3(11) . .
F007 C00R F00B 107.7(11) . .
F007 C00R C00T 112.2(9) . .
F009 C00R C00T 109.8(11) . .
F00B C00R F009 105.9(9) . .
F00B C00R C00T 112.6(10) . .
F004 C00S F00A 108.0(11) . .
F004 C00S F00C 106.6(10) . .
F004 C00S C00T 111.0(8) . .
F00A C00S F00C 106.2(9) . .
F00A C00S C00T 113.4(9) . .
F00C C00S C00T 111.3(10) . .
C00I C00T C00L 110.5(7) . .
C00I C00T C00R 111.9(9) . .
C00I C00T C00S 107.0(7) . .
C00L C00T C00R 106.3(8) . .
C00L C00T C00S 112.4(9) . .
C00S C00T C00R 108.8(10) . .
O0AA O1 O0AA 74(10) . 9
O003 Co01 O003 107.3(7) 4_564 7_565
O003 Co01 Ca02 87.5(4) 7_565 2_664
O003 Co01 Ca02 46.3(2) 7_565 .
O003 Co01 Ca02 87.5(4) 4_564 .
O003 Co01 Ca02 46.3(2) 4_564 2_664
O008 Co01 O003 108.0(3) . 4_564
O008 Co01 O003 114.8(3) . 7_565
O008 Co01 O003 108.0(3) 10_665 7_565
O008 Co01 O003 114.8(3) 10_665 4_564
O008 Co01 O008 104.2(7) 10_665 .
O008 Co01 Ca02 83.0(2) 10_665 2_664
O008 Co01 Ca02 83.0(2) . .
O008 Co01 Ca02 152.0(2) . 2_664
O008 Co01 Ca02 152.0(2) 10_665 .
Ca02 Co01 Ca02 103.5(3) 2_664 .
O003 Ca02 O003 83.8(3) 6_664 7_565
O003 Ca02 C00E 83.7(2) 6_664 .
O003 Ca02 C00E 81.1(2) 6_664 11
O003 Ca02 C00E 81.1(2) 7_565 .
O003 Ca02 C00E 83.7(2) 7_565 11
O003 Ca02 C00G 77.23(19) 6_664 8_666
O003 Ca02 C00G 153.4(2) 6_664 4_564
O003 Ca02 C00G 153.4(2) 7_565 8_666
O003 Ca02 C00G 77.24(19) 7_565 4_564
O003 Ca02 Co01 37.23(14) 6_664 3_565
O003 Ca02 Co01 37.23(14) 7_565 .
O003 Ca02 Co01 103.11(18) 6_664 .
O003 Ca02 Co01 103.11(18) 7_565 3_565
O005 Ca02 O003 88.8(2) 4_564 7_565
O005 Ca02 O003 164.8(2) 4_564 6_664
O005 Ca02 O003 164.8(2) 8_666 7_565
O005 Ca02 O003 88.8(2) 8_666 6_664
O005 Ca02 O005 101.2(3) 8_666 4_564
O005 Ca02 C00E 82.1(2) 4_564 .
O005 Ca02 C00E 111.4(3) 8_666 .
O005 Ca02 C00E 111.4(2) 4_564 11
O005 Ca02 C00E 82.1(2) 8_666 11
O005 Ca02 C00G 12.8(2) 4_564 4_564
O005 Ca02 C00G 113.6(2) 8_666 4_564
O005 Ca02 C00G 12.8(2) 8_666 8_666
O005 Ca02 C00G 113.6(2) 4_564 8_666
O005 Ca02 Co01 63.86(18) 4_564 .
O005 Ca02 Co01 63.86(19) 8_666 3_565
O005 Ca02 Co01 157.90(17) 8_666 .
O005 Ca02 Co01 157.90(17) 4_564 3_565
O006 Ca02 O003 95.7(2) 11 6_664
O006 Ca02 O003 95.7(2) . 7_565
O006 Ca02 O003 79.8(2) 11 7_565
O006 Ca02 O003 79.8(2) . 6_664
O006 Ca02 O005 87.8(2) . 4_564
O006 Ca02 O005 96.0(3) 11 4_564
O006 Ca02 O005 96.0(3) . 8_666
O006 Ca02 O005 87.8(2) 11 8_666
O006 Ca02 O006 174.0(4) 11 .
O006 Ca02 C00E 160.8(3) . 11
O006 Ca02 C00E 160.8(3) 11 .
O006 Ca02 C00E 15.7(3) 11 11
O006 Ca02 C00E 15.7(3) . .
O006 Ca02 C00G 99.1(2) 11 4_564
O006 Ca02 C00G 83.7(2) 11 8_666
O006 Ca02 C00G 99.1(2) . 8_666
O006 Ca02 C00G 83.7(2) . 4_564
O006 Ca02 Co01 109.0(2) 11 .
O006 Ca02 Co01 68.5(2) . .
O006 Ca02 Co01 68.5(2) 11 3_565
O006 Ca02 Co01 109.0(2) . 3_565
C00E Ca02 C00E 159.5(3) 11 .
C00E Ca02 C00G 114.7(2) . 8_666
C00E Ca02 C00G 75.1(2) 11 8_666
C00E Ca02 C00G 114.7(2) 11 4_564
C00E Ca02 C00G 75.1(2) . 4_564
C00E Ca02 Co01 52.9(2) 11 3_565
C00E Ca02 Co01 52.9(2) . .
C00E Ca02 Co01 117.8(2) 11 .
C00E Ca02 Co01 117.8(2) . 3_565
C00G Ca02 C00G 126.2(3) 8_666 4_564
C00G Ca02 Co01 167.11(19) 4_564 3_565
C00G Ca02 Co01 51.05(18) 4_564 .
C00G Ca02 Co01 51.05(18) 8_666 3_565
C00G Ca02 Co01 167.11(19) 8_666 .
Co01 Ca02 Co01 135.00(14) 3_565 .
O1 O0AA O0AA 53(9) . 9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn01 O003 1.986(9) 7_565
Zn01 O003 1.986(9) 4_564
Zn01 O008 1.905(9) .
Zn01 O008 1.905(9) 10_665
Mn02 O003 2.356(5) 7_565
Mn02 O003 2.356(5) 6_664
Mn02 O005 2.143(5) 8_666
Mn02 O005 2.143(6) 4_564
Mn02 O006 2.116(5) .
Mn02 O006 2.116(5) 11
O003 Zn01 1.986(9) 4_565
O003 Mn02 2.356(5) 5_455
O003 C00G 1.300(10) .
O003 Co01 1.972(9) 4_565
O003 Ca02 2.356(5) 5_455
F004 C00S 1.322(16) .
O005 Mn02 2.143(5) 4_565
O005 C00G 1.242(10) .
O005 Ca02 2.143(5) 4_565
O006 C00E 1.245(11) .
O006 Ca02 2.116(5) .
F007 C00R 1.307(17) .
O008 C00E 1.267(12) .
O008 Co01 1.919(10) .
F009 C00R 1.340(12) .
F00A C00S 1.336(12) .
F00B C00R 1.339(14) .
F00C C00S 1.345(12) .
C00D C00G 1.491(11) .
C00D C00H 1.387(12) .
C00D C00P 1.386(12) .
C00E C00M 1.503(11) .
C00E Ca02 3.144(8) .
C00F H00F 0.9400 .
C00F C00M 1.396(13) .
C00F C00Q 1.374(13) .
C00G Ca02 3.237(9) 4_565
C00H H00H 0.9400 .
C00H C00K 1.365(13) .
C00I C00J 1.382(12) .
C00I C00K 1.405(13) .
C00I C00T 1.536(12) .
C00J H00J 0.9400 .
C00J C00P 1.358(12) .
C00K H00K 0.9400 .
C00L C00O 1.394(14) .
C00L C00Q 1.379(14) .
C00L C00T 1.538(12) .
C00M C00N 1.386(14) .
C00N H00N 0.9400 .
C00N C00O 1.367(13) .
C00O H00O 0.9400 .
C00P H00P 0.9400 .
C00Q H00Q 0.9400 .
C00R C00T 1.565(15) .
C00S C00T 1.545(16) .
O1 O0AA 1.10(18) 9
O1 O0AA 1.10(18) .
Co01 O003 1.972(9) 4_564
Co01 O003 1.972(9) 7_565
Co01 O008 1.919(10) 10_665
Co01 Ca02 3.239(8) 2_664
Co01 Ca02 3.239(8) .
Ca02 O003 2.356(5) 7_565
Ca02 O003 2.356(5) 6_664
Ca02 O005 2.143(6) 4_564
Ca02 O005 2.143(5) 8_666
Ca02 O006 2.116(5) 11
Ca02 C00E 3.144(8) 11
Ca02 C00G 3.237(9) 8_666
Ca02 C00G 3.237(9) 4_564
Ca02 Co01 3.239(8) 3_565
O0AA O0AA 1.32(16) 9
