#------------------------------------------------------------------------------
#$Date: 2020-05-07 19:26:23 +0300 (Thu, 07 May 2020) $
#$Revision: 251863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134924.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_4134924
loop_
_publ_author_name
'Liu, Lizhen'
'Yao, Zizhu'
'Ye, Yingxiang'
'Yang, Yike'
'Lin, Quanjie'
'Zhang, Zhangjing'
'O'Keeffe, Michael'
'Xiang, Shengchang'
_publ_section_title
;
 Integrating pillared-layer strategy and pore-space partition method to
 construct multicomponent MOFs for C2H2/CO2 separation.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00612
_journal_year                    2020
_chemical_formula_moiety         'C57 H33 Co4.5 N4 O17.5'
_chemical_formula_sum            'C57 H33 Co4.5 N4 O17.5'
_chemical_formula_weight         1319.06
_space_group_crystal_system      tetragonal
_space_group_IT_number           118
_space_group_name_Hall           'P -4 -2n'
_space_group_name_H-M_alt        'P -4 n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.9069(4)
_cell_length_b                   21.9069(4)
_cell_length_c                   39.6456(13)
_cell_measurement_reflns_used    14299
_cell_measurement_temperature    293.26(16)
_cell_measurement_theta_max      28.1240
_cell_measurement_theta_min      3.6920
_cell_volume                     19026.4(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.26(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -64.00  35.00   0.30   98.03    --   10.21 -38.00 150.00  330
  2  ω    -35.00  -9.80   0.30   98.03    --   10.21 -19.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0021637000
_diffrn_orient_matrix_UB_12      0.0117750000
_diffrn_orient_matrix_UB_13      -0.0166500000
_diffrn_orient_matrix_UB_21      0.0295707000
_diffrn_orient_matrix_UB_22      0.0128024000
_diffrn_orient_matrix_UB_23      0.0015807000
_diffrn_orient_matrix_UB_31      0.0129629000
_diffrn_orient_matrix_UB_32      -0.0272960000
_diffrn_orient_matrix_UB_33      -0.0064160000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            59107
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.338
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    0.921
_exptl_crystal_description       block
_exptl_crystal_F_000             5316
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;

;
_refine_diff_density_max         1.978
_refine_diff_density_min         -2.593
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Flack x determined using 4882 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.499(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         19224
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0922
_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)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2674
_refine_ls_wR_factor_ref         0.2939
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                13218
_reflns_number_total             19224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00612_si_002.cif
_cod_data_source_block           FJU-6-NDC
_cod_original_cell_volume        19026.3(10)
_cod_original_formula_sum        'C57 H33 Co4.50 N4 O17.50'
_cod_database_code               4134924
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C1 H1 O1 N1 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.
;
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.984
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C53-C53_$1
 2.78 with sigma of 0.02
 C54_$1-C54
 2.78 with sigma of 0.02
 C57-C57_$1
 2.78 with sigma of 0.02
 C57-C53
 1.4 with sigma of 0.02
 C54-C53
 1.4 with sigma of 0.02
 C54-C57_$1
 1.4 with sigma of 0.02
 C57_$1-C53_$1
 1.4 with sigma of 0.02
 C54_$1-C53_$1
 1.4 with sigma of 0.02
 C58-C55_$1
 2.78 with sigma of 0.02
 C56_$1-C57
 2.78 with sigma of 0.02
 C59-C54_$1
 2.78 with sigma of 0.02
 C58-C59
 1.4 with sigma of 0.02
 C56_$1-C59
 1.4 with sigma of 0.02
 C55_$1-C56_$1
 1.4 with sigma of 0.02
 C55_$1-C54_$1
 1.4 with sigma of 0.02
 C54_$1-C57
 1.4 with sigma of 0.02
 C58-C57
 1.4 with sigma of 0.02
 O14-C27
 1.23 with sigma of 0.02
 C57-C53 \\sim C54-C53 \\sim C54-C57_$1 \\sim C57_$1-C53_$1 \\sim C54_$1-C53_$1
\\sim C54_$1-C57
 with sigma of 0.02
 C58-C59 \\sim C58-C57 \\sim C56_$1-C59 \\sim C55_$1-C56_$1 \\sim C55_$1-C54_$1
\\sim C54_$1-C57
 with sigma of 0.02
3. Restrained planarity
 C57, C53, C54, C57_$1, C53_$1, C54_$1
 with sigma of 0.1
 C58, C59, C56_$1, C55_$1, C54_$1, C57
 with sigma of 0.1
4. Rigid bond restraints
 C42, C43, N48, C45, C44, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C56, C55, C54, C53, C57, C58, C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O14, C27, O13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C41 \\sim C44 \\sim C45 \\sim N48 \\sim C43 \\sim C42: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C58 \\sim C59 \\sim C57 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
O14 \\sim C27 \\sim O13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(O19)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(N48) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C48) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Others
 Fixed Sof: C56(0.5) H56(0.5) C58(0.5) H58(0.5) C55(0.5) H55(0.5) C59(0.5)
 H59(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C47(H47), C46(H46), C5(H5), C6(H6), C4(H4), C3(H3), C32(H32),
 C29(H29), C31(H31), C34(H34), C35(H35), C19(H19), C49(H49), C11(H11), C28(H28),
  C42(H42), C43(H43), C45(H45), C44(H44), C9(H9), C13(H13), C16(H16), C22(H22),
 C23(H23), C25(H25), C24(H24), C18(H18), C48(H48), C36(H36), C15(H15), C56(H56),
  C58(H58), C55(H55), C59(H59)
7.b Fitted hexagon refined as free rotating group:
 C2(C5,C6,C7,C4,C3), C41(C42,C43,N48,C45,C44), C21(C22,C23,C26,C25,C24)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.513
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.88309(6) 0.26742(7) 0.02403(4) 0.0303(4) Uani 1 1 d . . . . .
Co5 Co 0.55312(4) 0.05312(4) 0.2500 0.0241(3) Uani 1 2 d S T P . .
Co2 Co 0.76725(6) 0.38320(7) 0.02406(4) 0.0291(4) Uani 1 1 d . . . . .
Co3 Co 0.75280(7) 0.25289(7) 0.07432(2) 0.0276(3) Uani 1 1 d . . . . .
Co4 Co 0.54491(12) -0.04447(10) 0.17796(4) 0.0733(5) Uani 1 1 d . . . . .
O19 O 0.8001(3) 0.3013(3) 0.03880(9) 0.0194(8) Uani 1 1 d . U . . .
O17 O 0.5000 0.0000 0.28277(11) 0.0132(10) Uani 1 2 d S T P . .
O13 O 1.3758(2) 0.0111(3) 0.2506(3) 0.0464(14) Uani 1 1 d . U . . .
O4 O 0.6482(4) 0.6778(4) -0.0166(3) 0.061(3) Uani 1 1 d . U . . .
O16 O 0.5975(5) 0.0952(4) 0.20881(14) 0.0497(14) Uani 1 1 d . . . . .
N7 N 0.7382(4) 0.4698(4) 0.0078(3) 0.036(3) Uani 1 1 d . . . . .
O1 O 1.1820(4) 0.1541(4) -0.0122(2) 0.048(2) Uani 1 1 d . . . . .
O3 O 0.7368(6) 0.6748(5) -0.0458(3) 0.075(4) Uani 1 1 d . . . . .
C52 C 0.9076(5) 0.4040(6) 0.0341(2) 0.0393(19) Uani 1 1 d . . . . .
O8 O 0.9217(4) 0.3523(5) 0.0315(4) 0.083(4) Uani 1 1 d . . . . .
C53 C 0.9553(5) 0.4532(5) 0.0381(2) 0.050(2) Uani 1 1 d D U . . .
N13 N 0.7006(5) 0.1977(5) 0.10997(16) 0.0396(15) Uani 1 1 d . . . . .
N14 N 0.9743(5) 0.2399(5) 0.0066(3) 0.043(3) Uani 1 1 d . . . . .
C38 C 0.7100(7) 0.5903(7) -0.0138(4) 0.053(4) Uani 1 1 d . . . . .
O2 O 1.1730(4) 0.2301(5) -0.0480(3) 0.059(3) Uani 1 1 d . U . . .
C50 C 1.0892(5) 0.2100(5) -0.0141(3) 0.034(3) Uani 1 1 d . . . . .
O9 O 0.7923(5) 0.3661(5) -0.0263(2) 0.066(3) Uani 1 1 d . . . . .
O6 O 0.9102(4) 0.2395(6) 0.4282(3) 0.077(4) Uani 1 1 d . . . . .
C39 C 0.6982(6) 0.6537(6) -0.0258(4) 0.046(3) Uani 1 1 d . . . . .
C51 C 1.1549(4) 0.1955(6) -0.0266(4) 0.035(3) Uani 1 1 d . . . . .
O10 O 0.8665(6) 0.2953(6) -0.0268(3) 0.076(3) Uani 1 1 d . . . . .
O7 O 0.8524(4) 0.4247(4) 0.0340(3) 0.066(3) Uani 1 1 d . . . . .
C30 C 0.6271(7) 0.1304(8) 0.1535(2) 0.056(3) Uani 1 1 d . . . . .
O5 O 0.8296(4) 0.2307(6) 0.3961(3) 0.075(4) Uani 1 1 d . . . . .
C37 C 0.7645(8) 0.5653(7) -0.0209(7) 0.092(7) Uani 1 1 d . . . . .
H37 H 0.7937 0.5891 -0.0317 0.111 Uiso 1 1 calc R . . . .
O11 O 0.8248(6) 0.2392(7) 0.1035(3) 0.085(4) Uani 1 1 d . . . . .
C47 C 1.0596(7) 0.1750(7) 0.0067(5) 0.074(6) Uani 1 1 d . . . . .
H47 H 1.0776 0.1394 0.0146 0.089 Uiso 1 1 calc R . . . .
O12 O 0.9103(5) 0.2418(6) 0.0711(2) 0.066(3) Uani 1 1 d . . . . .
C46 C 0.9973(8) 0.1915(8) 0.0178(4) 0.067(4) Uani 1 1 d . . . . .
H46 H 0.9758 0.1667 0.0327 0.080 Uiso 1 1 calc R . . . .
C2 C 0.9203(4) 0.2130(6) 0.1289(2) 0.056(4) Uani 1 1 d . U . . .
C5 C 0.8911(3) 0.1949(7) 0.1583(2) 0.097(7) Uani 1 1 d G . . . .
H5 H 0.8491 0.1891 0.1585 0.116 Uiso 1 1 calc R . . . .
C6 C 0.9248(4) 0.1855(8) 0.1876(2) 0.130(11) Uani 1 1 d G . . . .
H6 H 0.9052 0.1734 0.2073 0.156 Uiso 1 1 calc R . . . .
C7 C 0.9876(4) 0.1942(9) 0.1874(2) 0.114(10) Uani 1 1 d G . . . .
C4 C 1.0168(3) 0.2123(10) 0.1579(3) 0.154(13) Uani 1 1 d G . . . .
H4 H 1.0589 0.2182 0.1578 0.185 Uiso 1 1 calc R . . . .
C3 C 0.9832(4) 0.2217(8) 0.1287(2) 0.138(11) Uani 1 1 d G . . . .
H3 H 1.0027 0.2339 0.1089 0.166 Uiso 1 1 calc R . . . .
C32 C 0.6598(7) 0.1577(7) 0.0986(2) 0.057(2) Uani 1 1 d . . . . .
H32 H 0.6566 0.1520 0.0754 0.068 Uiso 1 1 calc R . . . .
C29 C 0.6721(9) 0.1676(8) 0.1650(2) 0.077(4) Uani 1 1 d . . . . .
H29 H 0.6787 0.1714 0.1881 0.092 Uiso 1 1 calc R . . . .
C40 C 0.8401(6) 0.3400(9) -0.0398(2) 0.074(4) Uani 1 1 d . . . . .
C31 C 0.6217(7) 0.1237(8) 0.1196(2) 0.061(3) Uani 1 1 d . . . . .
H31 H 0.5931 0.0969 0.1105 0.073 Uiso 1 1 calc R . . . .
C34 C 0.6849(6) 0.4972(6) 0.0133(4) 0.055(4) Uani 1 1 d . . . . .
H34 H 0.6553 0.4744 0.0244 0.066 Uiso 1 1 calc R . . . .
C1 C 0.8861(6) 0.2354(7) 0.0970(5) 0.063(5) Uani 1 1 d . . . . .
C35 C 0.6693(6) 0.5541(6) 0.0045(5) 0.066(5) Uani 1 1 d . . . . .
H35 H 0.6313 0.5695 0.0105 0.079 Uiso 1 1 calc R . . . .
C19 C 0.9821(7) 0.2129(13) 0.3719(4) 0.121(10) Uani 1 1 d . . . . .
H19 H 1.0033 0.2197 0.3918 0.145 Uiso 1 1 calc R . . . .
C49 C 1.0587(6) 0.2619(7) -0.0252(4) 0.056(4) Uani 1 1 d . . . . .
H49 H 1.0756 0.2869 -0.0418 0.067 Uiso 1 1 calc R . . . .
C17 C 0.9246(8) 0.2201(13) 0.3707(4) 0.116(9) Uani 1 1 d . . . . .
C11 C 1.0825(7) 0.1565(13) 0.2194(3) 0.124(11) Uani 1 1 d . . . . .
H11 H 1.1027 0.1542 0.1988 0.148 Uiso 1 1 calc R . . . .
C28 C 0.7083(7) 0.1998(8) 0.1426(3) 0.061(3) Uani 1 1 d . . . . .
H28 H 0.7396 0.2240 0.1511 0.074 Uiso 1 1 calc R . . . .
C12 C 1.1102(6) 0.1410(9) 0.2472(5) 0.106(6) Uani 1 1 d . . . . .
C10 C 1.0214(9) 0.1792(14) 0.2813(4) 0.121(10) Uani 1 1 d . . . . .
C20 C 0.8803(7) 0.2289(7) 0.4010(3) 0.050(4) Uani 1 1 d . . . . .
C14 C 0.9887(8) 0.1833(12) 0.3128(4) 0.105(7) Uani 1 1 d . . . . .
C41 C 0.8662(5) 0.3678(5) -0.07404(18) 0.079(3) Uani 1 1 d . U . . .
C42 C 0.9115(5) 0.3372(4) -0.0918(2) 0.062(3) Uani 1 1 d G U . . .
H42 H 0.9258 0.2997 -0.0841 0.074 Uiso 1 1 calc R . . . .
C43 C 0.9355(4) 0.3625(5) -0.1211(2) 0.070(3) Uani 1 1 d G U . . .
H43 H 0.9658 0.3420 -0.1330 0.084 Uiso 1 1 calc R . . . .
N48 N 0.9142(6) 0.4185(5) -0.13259(19) 0.093(3) Uani 1 1 d G U . . .
C45 C 0.8689(7) 0.4492(5) -0.1148(3) 0.130(7) Uani 1 1 d G U . . .
H45 H 0.8547 0.4867 -0.1225 0.156 Uiso 1 1 calc R . . . .
C44 C 0.8449(6) 0.4238(6) -0.0856(3) 0.116(6) Uani 1 1 d G U . . .
H44 H 0.8146 0.4444 -0.0737 0.139 Uiso 1 1 calc R . . . .
C9 C 0.9935(6) 0.1898(10) 0.2495(5) 0.119(7) Uani 1 1 d . . . . .
H9 H 0.9544 0.2062 0.2484 0.142 Uiso 1 1 calc R . . . .
C13 C 1.0808(9) 0.1566(10) 0.2821(5) 0.094(6) Uani 1 1 d . U . . .
H13 H 1.1018 0.1510 0.3023 0.113 Uiso 1 1 calc R . . . .
C8 C 1.0237(9) 0.1761(10) 0.2209(4) 0.090(6) Uani 1 1 d . . . . .
C16 C 0.8934(11) 0.2022(12) 0.3399(5) 0.121(9) Uani 1 1 d . . . . .
H16 H 0.8510 0.2001 0.3394 0.145 Uiso 1 1 calc R . . . .
C21 C 1.1749(4) 0.1186(6) 0.2456(3) 0.085(4) Uani 1 1 d . . . . .
C22 C 1.1982(4) 0.0781(5) 0.2693(2) 0.104(6) Uani 1 1 d G . . . .
H22 H 1.1754 0.0683 0.2884 0.125 Uiso 1 1 calc R . . . .
C23 C 1.2555(5) 0.0522(5) 0.2646(2) 0.079(5) Uani 1 1 d G . . . .
H23 H 1.2710 0.0252 0.2805 0.095 Uiso 1 1 calc R . . . .
C26 C 1.2895(4) 0.0668(5) 0.2362(2) 0.062(3) Uani 1 1 d G . . . .
C25 C 1.2663(4) 0.1073(5) 0.2124(2) 0.105(7) Uani 1 1 d G . . . .
H25 H 1.2891 0.1171 0.1934 0.126 Uiso 1 1 calc R . . . .
C24 C 1.2090(5) 0.1332(6) 0.2171(3) 0.119(8) Uani 1 1 d G . . . .
H24 H 1.1934 0.1603 0.2012 0.143 Uiso 1 1 calc R . . . .
C18 C 1.0120(9) 0.1954(12) 0.3438(3) 0.124(9) Uani 1 1 d . . . . .
H18 H 1.0540 0.1910 0.3460 0.149 Uiso 1 1 calc R . . . .
C48 C 1.0031(6) 0.2753(6) -0.0112(4) 0.062(4) Uani 1 1 d . U . . .
H48 H 0.9863 0.3135 -0.0155 0.075 Uiso 1 1 calc R . . . .
O15 O 0.5551(7) 0.0471(5) 0.16101(19) 0.109(5) Uani 1 1 d . . . . .
O14 O 1.3693(4) 0.0413(6) 0.1996(2) 0.087(3) Uani 1 1 d D U . . .
C36 C 0.7793(9) 0.5055(8) -0.0126(4) 0.068(4) Uani 1 1 d . U . . .
H36 H 0.8156 0.4884 -0.0202 0.081 Uiso 1 1 calc R . . . .
C15 C 0.9239(14) 0.190(2) 0.3139(5) 0.21(2) Uani 1 1 d . . . . .
H15 H 0.9025 0.1839 0.2939 0.258 Uiso 1 1 calc R . . . .
C54 C 0.9383(5) 0.5133(6) 0.0425(5) 0.124(6) Uani 1 1 d D U . . .
C57 C 1.0177(7) 0.4407(5) 0.0384(6) 0.171(8) Uani 1 1 d D U . . .
C56 C 0.8768(11) 0.5802(13) 0.0794(9) 0.114(10) Uani 0.5 1 d D U . . .
H56 H 0.8403 0.5884 0.0905 0.136 Uiso 0.5 1 calc R . . . .
C58 C 1.0263(19) 0.3852(13) 0.0566(13) 0.214(14) Uani 0.5 1 d D U . . .
H58 H 0.9962 0.3553 0.0558 0.256 Uiso 0.5 1 calc R . . . .
C55 C 0.8884(12) 0.5224(13) 0.0658(9) 0.112(9) Uani 0.5 1 d D U . . .
H55 H 0.8638 0.4896 0.0719 0.134 Uiso 0.5 1 calc R . . . .
C59 C 1.0788(16) 0.3748(14) 0.0757(11) 0.242(18) Uani 0.5 1 d D U . . .
H59 H 1.0842 0.3372 0.0862 0.291 Uiso 0.5 1 calc R . . . .
C27 C 1.3495(5) 0.0353(7) 0.2284(3) 0.059(3) Uani 1 1 d D U . . .
C33 C 0.5916(8) 0.0841(7) 0.1766(2) 0.067(3) Uani 1 1 d . U . . .
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'
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'
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
_geom_angle_publ_flag
O19 Co1 O1 92.4(3) . 4_645 ?
O19 Co1 O8 89.8(3) . . ?
O19 Co1 N14 174.5(3) . . ?
O19 Co1 O10 90.9(3) . . ?
O1 Co1 N14 92.2(4) 4_645 . ?
O1 Co1 O10 88.7(5) 4_645 . ?
O8 Co1 O1 175.2(5) . 4_645 ?
O8 Co1 N14 85.4(4) . . ?
O8 Co1 O10 87.0(6) . . ?
O10 Co1 N14 86.3(4) . . ?
O12 Co1 O19 95.6(3) . . ?
O12 Co1 O1 94.1(4) . 4_645 ?
O12 Co1 O8 89.8(6) . . ?
O12 Co1 N14 86.9(4) . . ?
O12 Co1 O10 172.8(5) . . ?
O17 Co5 O17 76.58(19) 5_545 . ?
O17 Co5 O13 91.9(2) 5_545 6_565 ?
O17 Co5 O13 92.7(2) 5_545 3_755 ?
O17 Co5 O13 92.7(2) . 6_565 ?
O17 Co5 O13 91.9(2) . 3_755 ?
O17 Co5 O16 91.06(19) 5_545 . ?
O17 Co5 O16 167.61(19) 5_545 5_545 ?
O17 Co5 O16 167.61(19) . . ?
O17 Co5 O16 91.06(19) . 5_545 ?
O13 Co5 O13 174.2(3) 6_565 3_755 ?
O13 Co5 O16 88.5(4) 6_565 . ?
O13 Co5 O16 87.8(4) 6_565 5_545 ?
O13 Co5 O16 88.5(4) 3_755 5_545 ?
O13 Co5 O16 87.8(4) 3_755 . ?
O16 Co5 O16 101.3(3) . 5_545 ?
O19 Co2 O4 94.7(3) . 2_565 ?
O19 Co2 N7 176.7(3) . . ?
O19 Co2 O9 91.4(3) . . ?
O19 Co2 O6 95.4(3) . 5_545 ?
O19 Co2 O7 90.8(3) . . ?
O4 Co2 N7 88.3(4) 2_565 . ?
O4 Co2 O9 93.0(5) 2_565 . ?
O4 Co2 O7 172.9(4) 2_565 . ?
N7 Co2 O9 87.1(4) . . ?
N7 Co2 O7 86.4(4) . . ?
O9 Co2 O7 91.4(5) . . ?
O6 Co2 O4 87.0(5) 5_545 2_565 ?
O6 Co2 N7 86.2(4) 5_545 . ?
O6 Co2 O9 173.2(4) 5_545 . ?
O6 Co2 O7 88.0(5) 5_545 . ?
O19 Co3 O3 89.2(4) . 2_565 ?
O19 Co3 N13 176.7(2) . . ?
O19 Co3 O2 90.0(3) . 4_645 ?
O19 Co3 O5 94.9(3) . 5_545 ?
O3 Co3 N13 88.9(4) 2_565 . ?
O3 Co3 O2 88.1(4) 2_565 4_645 ?
O3 Co3 O5 91.5(6) 2_565 5_545 ?
O2 Co3 N13 87.3(4) 4_645 . ?
O2 Co3 O5 175.0(4) 4_645 5_545 ?
O5 Co3 N13 87.8(4) 5_545 . ?
O11 Co3 O19 94.4(4) . . ?
O11 Co3 O3 176.3(5) . 2_565 ?
O11 Co3 N13 87.4(5) . . ?
O11 Co3 O2 91.2(6) . 4_645 ?
O11 Co3 O5 88.9(4) . 5_545 ?
O17 Co4 Co4 48.35(9) 5_545 3_655 ?
O17 Co4 N48 172(2) 5_545 4_645 ?
O17 Co4 O15 77.2(3) 5_545 3_655 ?
O17 Co4 O15 81.1(3) 5_545 . ?
N48 Co4 Co4 124(2) 4_645 3_655 ?
N48 Co4 O15 96(2) 4_645 3_655 ?
O15 Co4 Co4 48.6(3) 3_655 3_655 ?
O15 Co4 Co4 54.0(5) . 3_655 ?
O15 Co4 N48 95(3) . 4_645 ?
O15 Co4 O15 91.8(4) . 3_655 ?
O14 Co4 Co4 128.5(3) 3_755 3_655 ?
O14 Co4 O17 96.0(3) 3_755 5_545 ?
O14 Co4 N48 91(2) 3_755 4_645 ?
O14 Co4 O15 90.2(6) 3_755 . ?
O14 Co4 O15 172.5(4) 3_755 3_655 ?
Co2 O19 Co1 123.71(18) . . ?
Co2 O19 Co3 118.6(4) . . ?
Co3 O19 Co1 117.3(4) . . ?
Co5 O17 Co5 103.42(19) . 3_655 ?
Co4 O17 Co5 117.75(8) 6 . ?
Co4 O17 Co5 117.42(9) 5_545 . ?
Co4 O17 Co5 117.75(8) 5_545 3_655 ?
Co4 O17 Co5 117.42(9) 6 3_655 ?
Co4 O17 Co4 83.30(18) 6 5_545 ?
C27 O13 Co5 130.9(9) . 3_755 ?
C39 O4 Co2 129.1(9) . 4_655 ?
C33 O16 Co5 128.9(6) . . ?
C34 N7 Co2 128.6(8) . . ?
C34 N7 C36 113.3(12) . . ?
C36 N7 Co2 118.1(9) . . ?
C51 O1 Co1 128.0(8) . 2_665 ?
C39 O3 Co3 136.8(10) . 4_655 ?
O8 C52 C53 121.0(12) . . ?
O8 C52 O7 125.6(7) . . ?
O7 C52 C53 113.5(12) . . ?
C52 O8 Co1 140.4(9) . . ?
C54 C53 C52 120.5(12) . . ?
C54 C53 C57 116.9(7) . . ?
C57 C53 C52 122.6(13) . . ?
C32 N13 Co3 119.9(5) . . ?
C28 N13 Co3 123.6(6) . . ?
C28 N13 C32 116.5(8) . . ?
C46 N14 Co1 118.9(10) . . ?
C48 N14 Co1 118.5(8) . . ?
C48 N14 C46 122.2(13) . . ?
C37 C38 C39 118.0(13) . . ?
C37 C38 C35 116.3(13) . . ?
C35 C38 C39 125.7(13) . . ?
C51 O2 Co3 138.3(8) . 2_665 ?
C47 C50 C51 123.0(10) . . ?
C47 C50 C49 116.3(11) . . ?
C49 C50 C51 120.7(10) . . ?
C40 O9 Co2 132.4(8) . . ?
C20 O6 Co2 132.4(9) . 5_545 ?
O4 C39 C38 116.6(13) . . ?
O3 C39 O4 127.8(13) . . ?
O3 C39 C38 115.4(12) . . ?
O1 C51 C50 116.8(11) . . ?
O2 C51 O1 129.4(11) . . ?
O2 C51 C50 113.6(10) . . ?
C40 O10 Co1 133.8(9) . . ?
C52 O7 Co2 132.6(8) . . ?
C29 C30 C31 117.4(9) . . ?
C29 C30 C33 123.5(9) . . ?
C31 C30 C33 117.5(9) . . ?
C20 O5 Co3 134.3(9) . 5_545 ?
C38 C37 C36 122.9(15) . . ?
C1 O11 Co3 133.0(11) . . ?
C50 C47 C46 120.5(12) . . ?
C1 O12 Co1 135.0(11) . . ?
N14 C46 C47 118.0(14) . . ?
C5 C2 C3 120.0 . . ?
C5 C2 C1 123.6(9) . . ?
C3 C2 C1 115.6(9) . . ?
C2 C5 C6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C4 120.0 . . ?
C6 C7 C8 116.8(10) . . ?
C4 C7 C8 122.9(10) . . ?
C3 C4 C7 120.0 . . ?
C4 C3 C2 120.0 . . ?
N13 C32 C31 123.6(9) . . ?
C30 C29 C28 120.4(9) . . ?
O9 C40 C41 118.0(15) . . ?
O10 C40 O9 123.0(10) . . ?
O10 C40 C41 119.0(13) . . ?
C30 C31 C32 118.7(9) . . ?
N7 C34 C35 127.1(12) . . ?
O11 C1 C2 110.0(15) . . ?
O12 C1 O11 127.1(16) . . ?
O12 C1 C2 122.5(12) . . ?
C34 C35 C38 120.0(13) . . ?
C17 C19 C18 119.2(16) . . ?
C48 C49 C50 118.2(11) . . ?
C19 C17 C20 127.2(14) . . ?
C19 C17 C16 117.6(16) . . ?
C16 C17 C20 112.9(15) . . ?
C12 C11 C8 119.1(14) . . ?
N13 C28 C29 123.0(10) . . ?
C11 C12 C13 120.0(10) . . ?
C11 C12 C21 119.2(14) . . ?
C21 C12 C13 119.9(16) . . ?
C9 C10 C14 123.0(15) . . ?
C13 C10 C14 117.8(17) . . ?
C13 C10 C9 118.7(16) . . ?
O6 C20 C17 110.7(13) . . ?
O5 C20 O6 129.9(13) . . ?
O5 C20 C17 119.0(12) . . ?
C18 C14 C10 127.7(19) . . ?
C18 C14 C15 108.9(15) . . ?
C15 C14 C10 121.9(17) . . ?
C42 C41 C40 120.2(11) . . ?
C42 C41 C44 120.0 . . ?
C44 C41 C40 119.8(11) . . ?
C41 C42 C43 120.0 . . ?
N48 C43 C42 120.0 . . ?
C43 N48 Co4 117.3(7) . 2_665 ?
C45 N48 Co4 122.7(7) . 2_665 ?
C45 N48 C43 120.0 . . ?
N48 C45 C44 120.0 . . ?
C45 C44 C41 120.0 . . ?
C8 C9 C10 120.0(10) . . ?
C10 C13 C12 116.3(17) . . ?
C11 C8 C7 120.7(14) . . ?
C9 C8 C7 113.7(13) . . ?
C9 C8 C11 125.0(16) . . ?
C15 C16 C17 120(2) . . ?
C22 C21 C12 121.7(9) . . ?
C22 C21 C24 120.0 . . ?
C24 C21 C12 117.8(9) . . ?
C23 C22 C21 120.0 . . ?
C26 C23 C22 120.0 . . ?
C23 C26 C25 120.0 . . ?
C23 C26 C27 121.6(7) . . ?
C25 C26 C27 118.1(7) . . ?
C26 C25 C24 120.0 . . ?
C25 C24 C21 120.0 . . ?
C19 C18 C14 128.5(17) . . ?
N14 C48 C49 123.8(11) . . ?
Co4 O15 Co4 77.5(3) . 3_655 ?
C33 O15 Co4 117.7(10) . 3_655 ?
C33 O15 Co4 120.3(11) . . ?
C27 O14 Co4 135.2(8) . 3_755 ?
C37 C36 N7 119.9(16) . . ?
C16 C15 C14 125(2) . . ?
C53 C54 C57 119.0(9) . 3_765 ?
C53 C54 C55 114.7(17) . . ?
C57 C54 C55 119.5(19) 3_765 . ?
C53 C57 C54 122.2(10) . 3_765 ?
C53 C57 C58 108(2) . . ?
C54 C57 C58 118(2) 3_765 . ?
C59 C56 C55 118(2) 3_765 . ?
C59 C58 C57 121(3) . . ?
C56 C55 C54 121(2) . . ?
C56 C59 C58 121(3) 3_765 . ?
O13 C27 C26 118.5(9) . . ?
O13 C27 O14 124.8(11) . . ?
O14 C27 C26 116.4(10) . . ?
O16 C33 C30 113.4(9) . . ?
O15 C33 O16 130.1(9) . . ?
O15 C33 C30 115.7(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O19 2.049(8) . ?
Co1 O1 2.094(8) 4_645 ?
Co1 O8 2.064(10) . ?
Co1 N14 2.199(9) . ?
Co1 O10 2.138(11) . ?
Co1 O12 2.037(10) . ?
Co5 O17 2.097(3) . ?
Co5 O17 2.097(3) 5_545 ?
Co5 O13 2.099(5) 6_565 ?
Co5 O13 2.099(5) 3_755 ?
Co5 O16 2.112(5) 5_545 ?
Co5 O16 2.112(5) . ?
Co2 O19 2.020(8) . ?
Co2 O4 2.097(8) 2_565 ?
Co2 N7 2.103(10) . ?
Co2 O9 2.105(10) . ?
Co2 O6 2.075(11) 5_545 ?
Co2 O7 2.113(9) . ?
Co3 O19 2.044(4) . ?
Co3 O3 2.061(10) 2_565 ?
Co3 N13 2.184(6) . ?
Co3 O2 2.070(9) 4_645 ?
Co3 O5 2.105(10) 5_545 ?
Co3 O11 1.978(11) . ?
Co4 Co4 2.769(3) 3_655 ?
Co4 O17 2.083(3) 5_545 ?
Co4 N48 2.17(3) 4_645 ?
Co4 O15 2.126(10) . ?
Co4 O15 2.293(15) 3_655 ?
Co4 O14 2.067(10) 3_755 ?
O17 Co5 2.097(3) 3_655 ?
O17 Co4 2.083(3) 6 ?
O17 Co4 2.083(3) 5_545 ?
O13 Co5 2.099(5) 3_755 ?
O13 C27 1.178(14) . ?
O4 Co2 2.097(8) 4_655 ?
O4 C39 1.269(16) . ?
O16 C33 1.308(11) . ?
N7 C34 1.329(15) . ?
N7 C36 1.441(19) . ?
O1 Co1 2.094(8) 2_665 ?
O1 C51 1.226(15) . ?
O3 Co3 2.061(10) 4_655 ?
O3 C39 1.249(18) . ?
C52 O8 1.179(17) . ?
C52 C53 1.509(9) . ?
C52 O7 1.291(17) . ?
C53 C54 1.378(10) . ?
C53 C57 1.393(10) . ?
N13 C32 1.330(11) . ?
N13 C28 1.304(12) . ?
N14 C46 1.26(2) . ?
N14 C48 1.222(16) . ?
C38 C39 1.490(19) . ?
C38 C37 1.34(2) . ?
C38 C35 1.397(19) . ?
O2 Co3 2.070(9) 2_665 ?
O2 C51 1.206(16) . ?
C50 C51 1.555(14) . ?
C50 C47 1.300(18) . ?
C50 C49 1.390(16) . ?
O9 C40 1.307(18) . ?
O6 Co2 2.075(11) 5_545 ?
O6 C20 1.281(16) . ?
O10 C40 1.25(2) . ?
C30 C29 1.358(15) . ?
C30 C31 1.359(13) . ?
C30 C33 1.571(13) . ?
O5 Co3 2.106(10) 5_545 ?
O5 C20 1.128(16) . ?
C37 C36 1.39(2) . ?
O11 C1 1.369(19) . ?
C47 C46 1.48(2) . ?
O12 C1 1.17(2) . ?
C2 C5 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1 1.548(19) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C4 1.3900 . ?
C7 C8 1.60(2) . ?
C4 C3 1.3900 . ?
C32 C31 1.394(13) . ?
C29 C28 1.386(15) . ?
C40 C41 1.593(13) . ?
C34 C35 1.339(19) . ?
C19 C17 1.27(2) . ?
C19 C18 1.35(2) . ?
C49 C48 1.372(17) . ?
C17 C20 1.557(19) . ?
C17 C16 1.45(3) . ?
C11 C12 1.30(2) . ?
C11 C8 1.36(2) . ?
C12 C13 1.56(2) . ?
C12 C21 1.502(13) . ?
C10 C14 1.44(2) . ?
C10 C9 1.42(2) . ?
C10 C13 1.39(3) . ?
C14 C18 1.36(2) . ?
C14 C15 1.43(3) . ?
C41 C42 1.3900 . ?
C41 C44 1.3900 . ?
C42 C43 1.3900 . ?
C43 N48 1.3900 . ?
N48 Co4 2.167(6) 2_665 ?
N48 C45 1.3900 . ?
C45 C44 1.3900 . ?
C9 C8 1.35(2) . ?
C16 C15 1.26(3) . ?
C21 C22 1.3900 . ?
C21 C24 1.3900 . ?
C22 C23 1.3900 . ?
C23 C26 1.3900 . ?
C26 C25 1.3900 . ?
C26 C27 1.516(13) . ?
C25 C24 1.3900 . ?
O15 Co4 2.293(15) 3_655 ?
O15 C33 1.294(14) . ?
O14 Co4 2.067(10) 3_755 ?
O14 C27 1.231(12) . ?
C54 C57 1.406(10) 3_765 ?
C54 C55 1.446(15) . ?
C57 C54 1.406(10) 3_765 ?
C57 C58 1.425(16) . ?
C56 C55 1.399(15) . ?
C56 C59 1.392(16) 3_765 ?
C58 C59 1.397(16) . ?
C59 C56 1.392(16) 3_765 ?
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 -0.011 -0.003 0.000 10116 1368 ' '
2 0.000 0.500 0.549 139 19 ' '
3 0.000 0.500 0.951 139 18 ' '
4 0.500 1.000 0.049 139 18 ' '
5 0.500 1.000 0.451 139 19 ' '
