#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:45:59 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/61/7236169.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_7236169
loop_
_publ_author_name
'Xu, Yu-Ci'
'Chen, Yu'
'Qiu, Hai-Jiang'
'Zeng, Xiao-Shan'
'Xu, Hui-Ling'
'Li, Jie'
'Zeng, Yong-Fei'
'Xiao, Dong-Rong'
_publ_section_title
;
 Metal nuclearity affects network connectivity: a series of highly
 connected metal--organic frameworks based on polynuclear metal clusters
 as secondary building units
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8182
_journal_paper_doi               10.1039/C6CE01287F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C68 H48 Co7 N10 O35, 2(H2 O), 2(H2 O)'
_chemical_formula_sum            'C68 H56 Co7 N10 O39'
_chemical_formula_weight         2049.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-07-06
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-08-25 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                98.732(2)
_cell_angle_beta                 107.645(2)
_cell_angle_gamma                109.102(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5995(2)
_cell_length_b                   12.1967(3)
_cell_length_c                   16.3411(4)
_cell_measurement_reflns_used    13841
_cell_measurement_temperature    288.53(10)
_cell_measurement_theta_max      71.4310
_cell_measurement_theta_min      4.5380
_cell_volume                     1826.92(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      288.53(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   57.00  107.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203  178.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00  102.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   74.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203  -99.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega  -32.00   62.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203  -77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega  -32.00   62.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203  -77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega  -34.00   54.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203  -38.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega    8.00  103.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  8 omega   16.00  104.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203   38.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
  9 omega    1.00   74.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203  -99.0000  -30.0000 73

#__ type_ start__ end____ width___ exp.time_
 10 omega   18.00  102.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega    8.00  103.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 12 omega   18.00  102.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
 13 omega  -32.00   52.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203  -57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 14 omega   87.00  178.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   91.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 16 omega   87.00  178.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   91.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00  110.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -90.0000 71

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   91.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   91.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 21 omega   91.00  176.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 22 omega   40.00  135.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00  116.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -112.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 24 omega   39.00  110.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -60.0000 71

#__ type_ start__ end____ width___ exp.time_
 25 omega   38.00   91.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 26 omega   39.00  110.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
 27 omega   40.00   98.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 28 omega   38.00   91.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 29 omega   40.00   98.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
 30 omega   39.00  110.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
 31 omega   40.00  135.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 32 omega   57.00  107.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203  178.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
 33 omega  -36.00   65.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203  -19.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 34 omega    8.00  103.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 35 omega   16.00  104.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203   38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
 36 omega  -32.00   52.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203  -57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 37 omega    1.00   74.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203  -99.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
 38 omega    0.00   27.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203   93.0000  162.2068 27

#__ type_ start__ end____ width___ exp.time_
 39 omega   18.00  102.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203   57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 40 omega    8.00  103.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 41 omega   18.00  102.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 42 omega    1.00   74.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203  -99.0000   60.0000 73

#__ type_ start__ end____ width___ exp.time_
 43 omega    6.00  107.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203   19.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
 44 omega    8.00  103.00   1.0000    2.1450
omega____ theta____ kappa____ phi______ frames
    -       35.2203   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 45 omega   87.00  178.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 46 omega   70.00  178.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000    0.0000 108

#__ type_ start__ end____ width___ exp.time_
 47 omega   81.00  176.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 48 omega   81.00  176.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 49 omega   81.00  176.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 50 omega   81.00  176.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 51 omega   81.00  176.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 52 omega   91.00  176.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 53 omega   87.00  166.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
 54 omega   91.00  176.00   1.0000   12.5750
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1258670000
_diffrn_orient_matrix_UB_12      -0.0945098000
_diffrn_orient_matrix_UB_13      0.0122188000
_diffrn_orient_matrix_UB_21      -0.0951822000
_diffrn_orient_matrix_UB_22      -0.0252777000
_diffrn_orient_matrix_UB_23      -0.0987034000
_diffrn_orient_matrix_UB_31      0.0519017000
_diffrn_orient_matrix_UB_32      -0.0990048000
_diffrn_orient_matrix_UB_33      -0.0268333000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34095
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.648
_diffrn_reflns_theta_min         4.563
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1031
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0397P)²+1.7212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5876
_reflns_number_total             7067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01287f2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1826.91(8)
_cod_database_code               7236169
_chemical_oxdiff_formula         'C1 H1 N1 O1 Co1'
_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.
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Sof(O9)=1-FVAR(1)
 Sof(O10)=FVAR(1)
 Sof(O5W)=1-FVAR(2)
 Sof(O5WA)=FVAR(2)
 Fixed Sof: O15(0.5)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O16(H16), O4W(H4WA,H4WB)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C8(H8), C10(H10), C12(H12), C19(H19), C21(H21),
 C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
  C34(H34)
;
_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, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.49555(4) 0.49448(4) 1.23610(3) 0.01583(10) Uani 1 1 d . . . . .
Co2 Co 0.34910(4) 0.46606(4) 0.50826(3) 0.01643(10) Uani 1 1 d . . . . .
Co3 Co 0.35040(4) 0.29058(4) 0.32560(3) 0.01747(10) Uani 1 1 d . . . . .
Co4 Co 0.0000 0.0000 0.5000 0.03545(19) Uani 1 2 d S T P . .
O1W O 0.61496(19) 0.60633(17) 1.37486(11) 0.0186(4) Uani 1 1 d . . . . .
H1WA H 0.5754 0.6548 1.3715 0.028 Uiso 1 1 d R . . . .
H1WB H 0.6971 0.6265 1.3732 0.028 Uiso 1 1 d R . . . .
O1 O 0.4414(2) 0.62825(17) 1.19668(13) 0.0240(4) Uani 1 1 d . . . . .
O2W O 0.0726(3) -0.1431(2) 0.49187(16) 0.0484(7) Uani 1 1 d . . . . .
H2WA H 0.1628 -0.1364 0.5229 0.073 Uiso 1 1 d R . . . .
H2WB H 0.0081 -0.2053 0.4492 0.073 Uiso 1 1 d R . . . .
O2 O 0.4762(3) 0.7436(2) 1.32752(14) 0.0387(6) Uani 1 1 d . . . . .
O3 O 0.3966(3) 1.12779(19) 1.33613(14) 0.0321(5) Uani 1 1 d . . . . .
O3W O -0.1966(3) -0.1254(2) 0.48482(15) 0.0481(7) Uani 1 1 d . . . . .
H3WA H -0.1857 -0.1729 0.5190 0.072 Uiso 1 1 d R . . . .
H3WB H -0.2493 -0.0898 0.4992 0.072 Uiso 1 1 d R . . . .
O4 O 0.2792(2) 1.15229(19) 1.20960(14) 0.0297(5) Uani 1 1 d . . . . .
O5W O 0.3292(15) -0.155(5) 0.537(3) 0.23(2) Uani 0.39(3) 1 d . . . A 2
O5WA O 0.3133(15) -0.2140(10) 0.4688(16) 0.155(7) Uani 0.61(3) 1 d . . . A 1
O5 O -0.1504(2) 0.77957(19) 0.67117(15) 0.0313(5) Uani 1 1 d . . . . .
O6 O -0.1458(2) 0.6791(2) 0.54724(13) 0.0282(5) Uani 1 1 d . . . . .
O7 O 0.2802(2) 0.57851(19) 0.57288(12) 0.0252(4) Uani 1 1 d . . . . .
O8 O 0.4615(2) 0.63896(17) 0.70584(12) 0.0200(4) Uani 1 1 d . . . . .
O9 O 0.0961(9) 0.8414(9) 0.9379(5) 0.087(3) Uani 0.445(7) 1 d . U . . .
O10 O 0.4306(6) 0.8459(7) 0.9661(3) 0.080(2) Uani 0.555(7) 1 d . U . . .
O11 O -0.3124(2) 0.54743(19) 0.21593(13) 0.0257(4) Uani 1 1 d . . . . .
O12 O -0.1406(2) 0.6529(2) 0.35014(13) 0.0306(5) Uani 1 1 d . . . . .
O13 O 0.2798(2) 0.5249(2) 0.39532(12) 0.0266(5) Uani 1 1 d . . . . .
O14 O 0.3058(2) 0.43211(17) 0.27612(12) 0.0208(4) Uani 1 1 d . . . . .
O15 O -0.1609(7) 0.5244(8) -0.0202(4) 0.079(2) Uani 0.5 1 d . . . . .
O16 O 0.45447(19) 0.38206(16) 0.45508(11) 0.0174(4) Uani 1 1 d . . . . .
H16 H 0.4687 0.3271 0.4792 0.026 Uiso 1 1 d R . . . .
N1 N 0.2083(3) 0.8138(3) 0.96449(17) 0.0371(7) Uani 1 1 d . . . . .
N2 N 0.2863(3) 0.8005(3) 0.92541(18) 0.0462(8) Uani 1 1 d . . . . .
N3 N -0.0409(3) 0.5124(3) 0.01699(16) 0.0297(6) Uani 1 1 d . . . . .
N4 N 0.3813(3) 0.3706(2) 1.10390(14) 0.0213(5) Uani 1 1 d . . . . .
N5 N 0.0699(3) 0.0416(2) 0.64649(17) 0.0359(7) Uani 1 1 d . . . . .
C1 C 0.3227(3) 0.7664(3) 1.1032(2) 0.0280(7) Uani 1 1 d . . . . .
H1 H 0.3210 0.6966 1.0699 0.034 Uiso 1 1 calc R . . . .
C2 C 0.3765(3) 0.7961(3) 1.19599(19) 0.0223(6) Uani 1 1 d . . . . .
C3 C 0.3800(3) 0.9013(3) 1.24515(18) 0.0241(6) Uani 1 1 d . . . . .
H3 H 0.4169 0.9217 1.3073 0.029 Uiso 1 1 calc R . . . .
C4 C 0.3284(3) 0.9757(3) 1.20162(19) 0.0251(6) Uani 1 1 d . . . . .
C5 C 0.2728(4) 0.9458(3) 1.1089(2) 0.0293(7) Uani 1 1 d . . . . .
H5 H 0.2371 0.9954 1.0797 0.035 Uiso 1 1 calc R . . . .
C6 C 0.2712(4) 0.8424(3) 1.06066(19) 0.0296(7) Uani 1 1 d . . . . .
C7 C 0.2303(4) 0.7704(3) 0.82831(19) 0.0321(7) Uani 1 1 d . . . . .
C8 C 0.1021(3) 0.7756(3) 0.77660(19) 0.0279(7) Uani 1 1 d . . . . .
H8 H 0.0504 0.8060 0.8037 0.033 Uiso 1 1 calc R . . . .
C9 C 0.0528(3) 0.7349(3) 0.68437(18) 0.0205(6) Uani 1 1 d . . . . .
C10 C 0.1284(3) 0.6872(3) 0.64388(17) 0.0194(5) Uani 1 1 d . . . . .
H10 H 0.0924 0.6563 0.5821 0.023 Uiso 1 1 calc R . . . .
C11 C 0.2589(3) 0.6859(3) 0.69652(18) 0.0200(6) Uani 1 1 d . . . . .
C12 C 0.3096(3) 0.7289(3) 0.78849(19) 0.0306(7) Uani 1 1 d . . . . .
H12 H 0.3976 0.7299 0.8236 0.037 Uiso 1 1 calc R . . . .
C13 C 0.4360(3) 0.7169(3) 1.24450(19) 0.0233(6) Uani 1 1 d . . . . .
C14 C 0.3349(3) 1.0917(3) 1.25245(19) 0.0250(6) Uani 1 1 d . . . . .
C15 C -0.0919(3) 0.7313(3) 0.62990(18) 0.0211(6) Uani 1 1 d . . . . .
C16 C 0.3376(3) 0.6301(2) 0.65465(17) 0.0188(5) Uani 1 1 d . . . . .
C17 C -0.1826(3) 0.5946(3) 0.27073(18) 0.0208(6) Uani 1 1 d . . . . .
C18 C -0.0753(3) 0.5719(3) 0.23538(18) 0.0199(6) Uani 1 1 d . . . . .
C19 C -0.1003(3) 0.5538(3) 0.14459(18) 0.0239(6) Uani 1 1 d . . . . .
H19 H -0.1803 0.5614 0.1065 0.029 Uiso 1 1 calc R . . . .
C20 C -0.0071(3) 0.5246(3) 0.11097(18) 0.0226(6) Uani 1 1 d . . . . .
C21 C 0.1081(3) 0.5049(3) 0.16528(17) 0.0212(6) Uani 1 1 d . . . . .
H21 H 0.1673 0.4810 0.1415 0.025 Uiso 1 1 calc R . . . .
C22 C 0.1328(3) 0.5216(2) 0.25523(17) 0.0180(5) Uani 1 1 d . . . . .
C23 C 0.0444(3) 0.5585(2) 0.29078(17) 0.0186(5) Uani 1 1 d . . . . .
H23 H 0.0655 0.5743 0.3520 0.022 Uiso 1 1 calc R . . . .
C24 C 0.2500(3) 0.4930(2) 0.31387(17) 0.0186(5) Uani 1 1 d . . . . .
C25 C 0.2460(3) 0.2866(3) 1.07198(19) 0.0269(6) Uani 1 1 d . . . . .
H25 H 0.1958 0.2782 1.1100 0.032 Uiso 1 1 calc R . . . .
C26 C 0.1772(3) 0.2116(3) 0.98508(19) 0.0317(7) Uani 1 1 d . . . . .
H26 H 0.0833 0.1547 0.9662 0.038 Uiso 1 1 calc R . . . .
C27 C 0.2486(3) 0.2215(3) 0.92670(18) 0.0270(6) Uani 1 1 d . . . . .
C28 C 0.3887(3) 0.3090(3) 0.95937(19) 0.0303(7) Uani 1 1 d . . . . .
H28 H 0.4407 0.3200 0.9224 0.036 Uiso 1 1 calc R . . . .
C29 C 0.4496(3) 0.3790(3) 1.04642(19) 0.0284(7) Uani 1 1 d . . . . .
H29 H 0.5440 0.4358 1.0669 0.034 Uiso 1 1 calc R . . . .
C30 C -0.0107(4) 0.0702(3) 0.6877(2) 0.0411(9) Uani 1 1 d . . . . .
H30 H -0.1062 0.0530 0.6533 0.049 Uiso 1 1 calc R . . . .
C31 C 0.0395(4) 0.1238(3) 0.7785(2) 0.0357(8) Uani 1 1 d . . . . .
H31 H -0.0209 0.1424 0.8041 0.043 Uiso 1 1 calc R . . . .
C32 C 0.1813(3) 0.1493(3) 0.83090(19) 0.0299(7) Uani 1 1 d . . . . .
C33 C 0.2624(4) 0.1127(3) 0.7894(2) 0.0386(8) Uani 1 1 d . . . . .
H33 H 0.3561 0.1234 0.8227 0.046 Uiso 1 1 calc R . . . .
C34 C 0.2035(4) 0.0602(3) 0.6981(2) 0.0386(8) Uani 1 1 d . . . . .
H34 H 0.2599 0.0365 0.6713 0.046 Uiso 1 1 calc R . . . .
O4W O -0.3916(7) -0.0574(7) 0.5137(4) 0.178(3) Uani 1 1 d . . . . .
H4WA H -0.4426 -0.1096 0.5323 0.267 Uiso 1 1 d R . . . .
H4WB H -0.4450 -0.0520 0.4651 0.267 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 0.0181 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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
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
O1W Co1 O14 85.66(7) . 1_556
O1 Co1 O1W 92.16(8) . .
O1 Co1 O8 170.29(8) . 2_667
O1 Co1 O11 95.25(8) . 1_656
O1 Co1 O14 91.16(8) . 1_556
O1 Co1 N4 93.17(8) . .
O8 Co1 O1W 81.72(7) 2_667 .
O8 Co1 O14 80.91(7) 2_667 1_556
O8 Co1 N4 92.91(8) 2_667 .
O11 Co1 O1W 88.64(8) 1_656 .
O11 Co1 O8 92.15(8) 1_656 2_667
O11 Co1 O14 171.59(7) 1_656 1_556
O11 Co1 N4 91.52(9) 1_656 .
N4 Co1 O1W 174.63(8) . .
N4 Co1 O14 93.57(8) . 1_556
O6 Co2 O1W 85.64(7) 2_566 2_667
O6 Co2 O16 171.24(7) 2_566 2_666
O7 Co2 O1W 87.59(7) . 2_667
O7 Co2 O6 94.06(9) . 2_566
O7 Co2 O13 87.75(8) . .
O7 Co2 O16 87.30(8) . 2_666
O13 Co2 O1W 170.65(8) . 2_667
O13 Co2 O6 86.61(8) . 2_566
O13 Co2 O16 84.80(8) . 2_666
O16 Co2 O1W 103.07(7) 2_666 2_667
O16 Co2 O1W 93.14(7) . 2_667
O16 Co2 O6 96.93(8) . 2_566
O16 Co2 O7 169.00(8) . .
O16 Co2 O13 92.98(8) . .
O16 Co2 O16 81.85(8) . 2_666
O3 Co3 C14 30.54(8) 1_544 1_544
O4 Co3 O3 61.12(8) 1_544 1_544
O4 Co3 O8 83.89(8) 1_544 2_666
O4 Co3 O14 103.27(8) 1_544 .
O4 Co3 C14 30.60(9) 1_544 1_544
O5 Co3 O3 95.48(9) 2_566 1_544
O5 Co3 O4 88.33(9) 2_566 1_544
O5 Co3 O8 168.32(8) 2_566 2_666
O5 Co3 O14 91.09(8) 2_566 .
O5 Co3 C14 93.08(9) 2_566 1_544
O8 Co3 O3 88.39(8) 2_666 1_544
O8 Co3 C14 84.65(9) 2_666 1_544
O14 Co3 O3 162.75(8) . 1_544
O14 Co3 O8 82.28(7) . 2_666
O14 Co3 C14 133.32(9) . 1_544
O16 Co3 O3 96.96(8) . 1_544
O16 Co3 O4 157.92(8) . 1_544
O16 Co3 O5 96.94(8) . 2_566
O16 Co3 O8 93.51(7) . 2_666
O16 Co3 O14 98.07(7) . .
O16 Co3 C14 127.39(9) . 1_544
O2W Co4 O2W 180.00(5) . 2_556
O2W Co4 N5 87.28(10) 2_556 .
O2W Co4 N5 87.28(10) . 2_556
O2W Co4 N5 92.72(10) . .
O2W Co4 N5 92.72(10) 2_556 2_556
O3W Co4 O2W 92.25(11) 2_556 .
O3W Co4 O2W 87.75(11) 2_556 2_556
O3W Co4 O2W 87.75(11) . .
O3W Co4 O2W 92.25(11) . 2_556
O3W Co4 O3W 180.00(11) 2_556 .
O3W Co4 N5 89.30(10) 2_556 .
O3W Co4 N5 90.70(10) 2_556 2_556
O3W Co4 N5 89.30(10) . 2_556
O3W Co4 N5 90.70(10) . .
N5 Co4 N5 180.0 . 2_556
Co1 O1W Co2 124.24(9) . 2_667
C13 O1 Co1 127.64(18) . .
C14 O3 Co3 85.89(17) . 1_566
C14 O4 Co3 91.81(18) . 1_566
C15 O5 Co3 129.34(19) . 2_566
C15 O6 Co2 119.62(18) . 2_566
C16 O7 Co2 123.96(18) . .
Co1 O8 Co3 100.16(8) 2_667 2_666
C16 O8 Co1 126.10(17) . 2_667
C16 O8 Co3 121.49(16) . 2_666
C17 O11 Co1 131.28(18) . 1_454
C24 O13 Co2 138.9(2) . .
Co3 O14 Co1 96.43(7) . 1_554
C24 O14 Co1 130.35(17) . 1_554
C24 O14 Co3 120.23(16) . .
Co2 O16 Co2 98.15(8) . 2_666
Co3 O16 Co2 117.64(8) . 2_666
Co3 O16 Co2 115.34(9) . .
O9 N1 C6 111.7(4) . .
N2 N1 O9 129.4(4) . .
N2 N1 C6 115.5(3) . .
O10 N2 C7 115.7(3) . .
N1 N2 O10 122.5(4) . .
N1 N2 C7 118.9(3) . .
O15 N3 C20 111.5(3) . .
N3 N3 O15 130.1(4) 2_565 .
N3 N3 C20 118.4(3) 2_565 .
C25 N4 Co1 126.27(19) . .
C25 N4 C29 116.1(2) . .
C29 N4 Co1 117.6(2) . .
C30 N5 Co4 120.8(2) . .
C34 N5 Co4 121.4(2) . .
C34 N5 C30 116.8(3) . .
C2 C1 C6 119.2(3) . .
C1 C2 C3 120.0(3) . .
C1 C2 C13 120.6(3) . .
C3 C2 C13 119.4(2) . .
C4 C3 C2 120.0(3) . .
C3 C4 C5 120.4(3) . .
C3 C4 C14 121.4(3) . .
C5 C4 C14 118.2(3) . .
C6 C5 C4 119.4(3) . .
C1 C6 N1 121.7(3) . .
C5 C6 N1 117.1(3) . .
C5 C6 C1 121.1(3) . .
C8 C7 N2 124.1(3) . .
C12 C7 N2 115.2(3) . .
C12 C7 C8 120.7(3) . .
C9 C8 C7 119.1(3) . .
C8 C9 C10 120.5(3) . .
C8 C9 C15 118.4(3) . .
C10 C9 C15 120.8(2) . .
C9 C10 C11 119.6(2) . .
C10 C11 C16 120.3(2) . .
C12 C11 C10 119.8(3) . .
C12 C11 C16 119.8(3) . .
C7 C12 C11 120.2(3) . .
O1 C13 C2 116.5(2) . .
O2 C13 O1 125.1(3) . .
O2 C13 C2 118.3(3) . .
O3 C14 Co3 63.57(16) . 1_566
O3 C14 C4 120.3(3) . .
O4 C14 Co3 57.59(15) . 1_566
O4 C14 O3 121.1(3) . .
O4 C14 C4 118.6(3) . .
C4 C14 Co3 174.9(2) . 1_566
O5 C15 O6 125.0(3) . .
O5 C15 C9 116.6(3) . .
O6 C15 C9 118.3(3) . .
O7 C16 O8 124.4(3) . .
O7 C16 C11 118.4(2) . .
O8 C16 C11 117.2(2) . .
O11 C17 C18 115.5(2) . .
O12 C17 O11 125.1(3) . .
O12 C17 C18 119.4(2) . .
C19 C18 C17 120.3(2) . .
C23 C18 C17 120.9(2) . .
C23 C18 C19 118.6(3) . .
C20 C19 C18 120.4(3) . .
C19 C20 N3 115.5(2) . .
C19 C20 C21 121.0(2) . .
C21 C20 N3 123.5(3) . .
C22 C21 C20 118.8(3) . .
C21 C22 C23 120.4(2) . .
C21 C22 C24 119.8(2) . .
C23 C22 C24 119.7(2) . .
C18 C23 C22 120.5(2) . .
O13 C24 O14 125.1(2) . .
O13 C24 C22 116.7(2) . .
O14 C24 C22 118.1(2) . .
N4 C25 C26 123.3(3) . .
C27 C26 C25 119.9(3) . .
C26 C27 C28 116.9(3) . .
C26 C27 C32 123.8(3) . .
C28 C27 C32 119.2(3) . .
C29 C28 C27 119.6(3) . .
N4 C29 C28 124.0(3) . .
N5 C30 C31 123.8(3) . .
C30 C31 C32 119.0(3) . .
C31 C32 C27 121.9(3) . .
C33 C32 C27 120.5(3) . .
C33 C32 C31 117.4(3) . .
C34 C33 C32 119.6(3) . .
N5 C34 C33 123.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1W 2.1898(18) .
Co1 O1 2.0284(19) .
Co1 O8 2.1091(19) 2_667
Co1 O11 2.069(2) 1_656
Co1 O14 2.2360(19) 1_556
Co1 N4 2.155(2) .
Co2 O1W 2.2055(17) 2_667
Co2 O6 2.106(2) 2_566
Co2 O7 2.052(2) .
Co2 O13 2.0943(18) .
Co2 O16 2.0296(19) .
Co2 O16 2.1231(19) 2_666
Co3 O3 2.214(2) 1_544
Co3 O4 2.082(2) 1_544
Co3 O5 2.031(2) 2_566
Co3 O8 2.1470(19) 2_666
Co3 O14 2.1409(19) .
Co3 O16 2.0002(18) .
Co3 C14 2.465(3) 1_544
Co4 O2W 2.128(3) .
Co4 O2W 2.128(3) 2_556
Co4 O3W 2.056(2) 2_556
Co4 O3W 2.056(2) .
Co4 N5 2.202(2) 2_556
Co4 N5 2.201(2) .
O1W Co2 2.2055(17) 2_667
O1 C13 1.262(4) .
O2 C13 1.246(4) .
O3 Co3 2.214(2) 1_566
O3 C14 1.256(4) .
O4 Co3 2.082(2) 1_566
O4 C14 1.256(3) .
O5 Co3 2.031(2) 2_566
O5 C15 1.248(4) .
O6 Co2 2.106(2) 2_566
O6 C15 1.261(3) .
O7 C16 1.246(3) .
O8 Co1 2.1090(19) 2_667
O8 Co3 2.1470(19) 2_666
O8 C16 1.285(3) .
O9 N1 1.307(7) .
O10 N2 1.344(6) .
O11 Co1 2.069(2) 1_454
O11 C17 1.267(3) .
O12 C17 1.245(3) .
O13 C24 1.237(3) .
O14 Co1 2.2360(19) 1_554
O14 C24 1.285(3) .
O15 N3 1.300(6) .
O16 Co2 2.1231(18) 2_666
N1 N2 1.222(4) .
N1 C6 1.443(4) .
N2 C7 1.454(4) .
N3 N3 1.250(5) 2_565
N3 C20 1.439(3) .
N4 C25 1.342(4) .
N4 C29 1.346(4) .
N5 C30 1.333(5) .
N5 C34 1.332(5) .
C1 C2 1.389(4) .
C1 C6 1.392(4) .
C2 C3 1.390(4) .
C2 C13 1.512(4) .
C3 C4 1.383(4) .
C4 C5 1.388(4) .
C4 C14 1.498(4) .
C5 C6 1.373(4) .
C7 C8 1.393(4) .
C7 C12 1.377(4) .
C8 C9 1.384(4) .
C9 C10 1.389(4) .
C9 C15 1.505(4) .
C10 C11 1.397(4) .
C11 C12 1.382(4) .
C11 C16 1.484(4) .
C14 Co3 2.465(3) 1_566
C17 C18 1.503(4) .
C18 C19 1.394(4) .
C18 C23 1.393(4) .
C19 C20 1.380(4) .
C20 C21 1.391(4) .
C21 C22 1.382(4) .
C22 C23 1.395(4) .
C22 C24 1.498(4) .
C25 C26 1.388(4) .
C26 C27 1.382(4) .
C27 C28 1.392(4) .
C27 C32 1.493(4) .
C28 C29 1.372(4) .
C30 C31 1.384(4) .
C31 C32 1.385(4) .
C32 C33 1.383(5) .
C33 C34 1.382(4) .
