#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:20:09 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 228379 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/23/7122380.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_7122380
loop_
_publ_author_name
'Zhang, Qing-Qing'
'Liu, Xiao-Fei'
'Ma, Lin'
'Wei, Yong-Sheng'
'Wang, Zhao-Yang'
'Xu, Hong'
'Zang, Shuang-Quan'
_publ_section_title
;
 Remoulding a MOF's pores by auxiliary ligand introduction for stability
 improvement and highly selective CO₂-capture.
;
_journal_issue                   85
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12029
_journal_page_last               12032
_journal_paper_doi               10.1039/c8cc06593d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         '0.5(C58 H36 Co6 N2 O32)'
_chemical_formula_sum            'C29 H18 Co3 N O16'
_chemical_formula_weight         813.23
_chemical_name_systematic        Co-pydc
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-24
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_audit_update_record
;
2018-06-25 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   14.5594(5)
_cell_length_b                   14.5594(5)
_cell_length_c                   13.7247(7)
_cell_measurement_reflns_used    5314
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.5970
_cell_measurement_theta_min      2.2240
_cell_volume                     2519.54(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_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      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  41.00   0.50    1.00    --    6.80 -57.00  30.00  210
  2  ω    -78.00  -9.00   0.50    1.00    --   -7.10 -57.00-120.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0435698000
_diffrn_orient_matrix_UB_12      0.0090306000
_diffrn_orient_matrix_UB_13      -0.0011338000
_diffrn_orient_matrix_UB_21      0.0350457000
_diffrn_orient_matrix_UB_22      0.0549758000
_diffrn_orient_matrix_UB_23      0.0075872000
_diffrn_orient_matrix_UB_31      0.0061842000
_diffrn_orient_matrix_UB_32      0.0079647000
_diffrn_orient_matrix_UB_33      -0.0511235000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12677
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_min         2.193
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 721 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.004(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1821
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0261
_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)+(0.0317P)²+0.7485P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                1706
_reflns_number_total             1821
_reflns_threshold_expression     'I > 2σ(I)'
_iucr_refine_instructions_details
;
TITL 20161020e3-1_a.res in P-62c
CELL 0.71073 14.5594 14.5594 13.7247 90 90 120
ZERR 2 0.0005 0.0005 0.0007 0 0 0
LATT -1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM +X,+Y,0.5-Z
SYMM -Y,+X-Y,0.5-Z
SYMM +Y-X,-X,0.5-Z
SYMM +Y,+X,-Z
SYMM -Y+X,-Y,-Z
SYMM -X,-X+Y,-Z
SYMM +Y,+X,0.5+Z
SYMM -Y+X,-Y,0.5+Z
SYMM -X,-X+Y,0.5+Z
SFAC C H Co N O
UNIT 58 36 6 2 32
DFIX 0.85 0.01 O2 H2b
DFIX 0.85 0.01 O2 H2a
DFIX 1.23 0.01 H2a H2b
DELU 0.001 0.001 Co1 O1
ISOR 0.001 0.002 O1 Co1
EADP C7 N1
EXYZ C7 N1
 
L.S. 50
PLAN  5
fmap 2
acta
MORE -1
BOND $H
CONF
OMIT 0 53
REM <olex2.extras>
REM <HklSrc "%.\\20161020E3-1-mask.hkl">
REM </olex2.extras>
 
WGHT    0.031700    0.748500
FVAR       0.47858
CO1   3    0.187826    0.535243    0.750000    10.50000    0.01329    0.01250 =
         0.02704    0.00000    0.00000    0.00738
O4    5    0.406200    0.535443    0.642891    11.00000    0.02437    0.02909 =
         0.04882   -0.02153    0.00385    0.00761
O3    5    0.230983    0.462342    0.645200    11.00000    0.02478    0.04320 =
         0.07449   -0.03306   -0.00369    0.01901
PART 3
C7    1    0.095635    0.000000    0.500000    10.33333    0.01275    0.02110 =
         0.02629   -0.00678   -0.00339    0.01055
PART 0
O2    5    0.038804    0.394570    0.750000    10.50000    0.01607    0.01531 =
         0.13548    0.00000    0.00000   -0.00227
H2A   2    0.002983    0.328173    0.750000    10.50000   -1.20000
H2B   2   -0.015265    0.402464    0.750000    10.50000   -1.20000
C6    1    0.094728    0.094728    0.500000    10.50000    0.01506    0.01506 =
         0.02424   -0.00229    0.00229    0.00544
C4    1    0.206936    0.283139    0.553568    11.00000    0.01928    0.02096 =
         0.03152   -0.00272    0.00608    0.00972
AFIX  43
H4    2    0.149122    0.277906    0.587329    11.00000   -1.20000
AFIX   0
C2    1    0.303409    0.376697    0.556273    11.00000    0.02133    0.02519 =
         0.03138   -0.00390    0.00029    0.01224
C5    1    0.196153    0.196153    0.500000    10.50000    0.01734    0.01734 =
         0.03413   -0.00308    0.00308    0.00720
C1    1    0.315071    0.466215    0.619454    11.00000    0.02753    0.02252 =
         0.03179   -0.00432    0.00038    0.01237
C3    1    0.387129    0.387129    0.500000    10.50000    0.02434    0.02434 =
         0.03210   -0.00513    0.00513    0.00972
AFIX  43
H3    2    0.451005    0.451006    0.499999    10.50000   -1.20000
AFIX   0
PART 4
N1    4    0.095635    0.000000    0.500000    10.16667    0.01275    0.02110 =
         0.02629   -0.00678   -0.00339    0.01055
AFIX  43
H1    2    0.154703   -0.000001    0.500000    10.33333   -1.20000
AFIX   0
PART 0
O1    5    0.333333    0.666667    0.750000    10.16667    0.01100    0.01100 =
         0.01036    0.00000    0.00000    0.00550
AFIX  13
H1A   2    0.333333    0.666667    0.821404    10.16667   -1.20000
AFIX   0
HKLF 4
 
REM  20161020e3-1_a.res in P-62c
REM R1 =  0.0261 for    1706 Fo > 4sig(Fo)  and  0.0285 for all    1821 data
REM     84 parameters refined using     16 restraints
 
END  
     
WGHT      0.0316      0.7479 

REM Highest difference peak  0.314,  deepest hole -0.340,  1-sigma level  0.048
Q1    1   0.3219  0.5300  0.7500  10.50000  0.05    0.31
Q2    1   0.2254  0.3996  0.6375  11.00000  0.05    0.24
Q3    1   0.1199  0.3242  0.6313  11.00000  0.05    0.22
Q4    1   0.1791  0.2895  0.6373  11.00000  0.05    0.21
Q5    1   0.2624  0.5425  0.7500  10.50000  0.05    0.19

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0261 for 1706 Fo > 4sig(Fo) and 0.0285 for all 1821 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.31, deepest hole -0.34
  REM Mean Shift 0, Max Shift 0.000.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0285
  REM R1_gt = 0.0261
  REM wR_ref = 0.0691
  REM GOOF = 1.107
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 1821
  REM Reflections_gt = 1706
  REM Parameters = n/a
  REM Hole = -0.34
  REM Peak = 0.31
  REM Flack = 0.004(12)
  
  
;
_cod_data_source_file            c8cc06593d2.cif
_cod_data_source_block           Co-pydc
_cod_depositor_comments
'Adding full bibliography for 7122380--7122382.cif.'
_cod_original_cell_volume        2519.5(2)
_cod_database_code               7122380
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H O N Co'
_chemical_oxdiff_usercomment     st
_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 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups, All O(H,H) groups
2. Shared sites
{C7, N1}
3. Restrained distances
 O2-H2B
 0.85 with sigma of 0.01
 O2-H2A
 0.85 with sigma of 0.01
 H2A-H2B
 1.23 with sigma of 0.01
4. Rigid bond restraints
 Co1, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(Co1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C7) = Uanis(N1)
6. Others
 Fixed Sof: C7(0.33333) N1(0.16667) H1(0.33333) H1A(0.16667)
7.a Ternary CH refined with riding coordinates:
 O1(H1A)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), N1(H1)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.333
_oxdiff_exptl_absorpt_empirical_full_min 0.589
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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 0.18783(4) 0.53524(4) 0.7500 0.01719(16) Uani 1 2 d S TU P . .
O4 O 0.40620(18) 0.53544(17) 0.64289(18) 0.0366(6) Uani 1 1 d . . . . .
O3 O 0.2310(2) 0.4623(2) 0.6452(2) 0.0466(7) Uani 1 1 d . . . . .
C7 C 0.0956(2) 0.0000 0.5000 0.0191(8) Uani 0.6667 2 d S T P A 3
O2 O 0.0388(3) 0.3946(3) 0.7500 0.0601(14) Uani 1 2 d DS T P . .
H2A H 0.003(4) 0.3282(11) 0.7500 0.072 Uiso 1 2 d DRS T P . .
H2B H -0.015(3) 0.402(5) 0.7500 0.072 Uiso 1 2 d DRS T P . .
C6 C 0.0947(3) 0.0947(3) 0.5000 0.0190(9) Uani 1 2 d S T P . .
C4 C 0.2069(2) 0.2831(2) 0.5536(2) 0.0241(7) Uani 1 1 d . . . . .
H4 H 0.1491 0.2779 0.5873 0.029 Uiso 1 1 calc R . . A .
C2 C 0.3034(2) 0.3767(2) 0.5563(2) 0.0257(7) Uani 1 1 d . . . . .
C5 C 0.1962(3) 0.1962(3) 0.5000 0.0236(10) Uani 1 2 d S T P A .
C1 C 0.3151(3) 0.4662(2) 0.6195(2) 0.0273(7) Uani 1 1 d . . . . .
C3 C 0.3871(3) 0.3871(3) 0.5000 0.0280(11) Uani 1 2 d S T P . .
H3 H 0.4510 0.4510 0.5000 0.034 Uiso 1 2 calc RS T P . .
N1 N 0.0956(2) 0.0000 0.5000 0.0191(8) Uani 0.3333 2 d S T P A 4
H1 H 0.1547 0.0000 0.5000 0.023 Uiso 0.6667 2 calc RS T P A 4
O1 O 0.3333 0.6667 0.7500 0.0108(8) Uani 1 6 d S TU P . .
H1A H 0.3333 0.6667 0.8214 0.013 Uiso 0.5 3 calc RS T P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0133(3) 0.0125(3) 0.0270(3) 0.000 0.000 0.0074(2)
O4 0.0244(13) 0.0291(13) 0.0488(14) -0.0215(11) 0.0039(12) 0.0076(11)
O3 0.0248(13) 0.0432(16) 0.0745(19) -0.0331(15) -0.0037(13) 0.0190(12)
C7 0.0127(13) 0.021(2) 0.0263(19) -0.0068(16) -0.0034(8) 0.0105(10)
O2 0.0161(18) 0.0153(17) 0.135(4) 0.000 0.000 -0.0023(15)
C6 0.0151(15) 0.0151(15) 0.024(2) -0.0023(8) 0.0023(8) 0.0054(16)
C4 0.0193(15) 0.0210(15) 0.0315(17) -0.0027(13) 0.0061(13) 0.0097(13)
C2 0.0213(16) 0.0252(17) 0.0314(16) -0.0039(13) 0.0003(13) 0.0122(14)
C5 0.0173(16) 0.0173(16) 0.034(2) -0.0031(10) 0.0031(10) 0.0072(17)
C1 0.0275(18) 0.0225(16) 0.0318(18) -0.0043(13) 0.0004(14) 0.0124(14)
C3 0.0243(18) 0.0243(18) 0.032(3) -0.0051(10) 0.0051(10) 0.010(2)
N1 0.0127(13) 0.021(2) 0.0263(19) -0.0068(16) -0.0034(8) 0.0105(10)
O1 0.0110(8) 0.0110(8) 0.0104(13) 0.000 0.000 0.0055(4)
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
O4 Co1 O4 89.73(14) 6_566 3_565
O4 Co1 O2 87.97(11) 3_565 .
O4 Co1 O2 87.97(11) 6_566 .
O3 Co1 O4 173.96(11) . 6_566
O3 Co1 O4 90.63(11) . 3_565
O3 Co1 O4 90.63(11) 4_556 6_566
O3 Co1 O4 173.96(11) 4_556 3_565
O3 Co1 O3 88.39(16) 4_556 .
O3 Co1 O2 86.02(11) 4_556 .
O3 Co1 O2 86.02(11) . .
O1 Co1 O4 93.57(7) . 3_565
O1 Co1 O4 93.57(7) . 6_566
O1 Co1 O3 92.42(7) . 4_556
O1 Co1 O3 92.42(7) . .
O1 Co1 O2 177.82(12) . .
C1 O4 Co1 132.9(2) . 2_665
C1 O3 Co1 135.9(2) . .
C6 C7 C6 119.1(4) 3 .
Co1 O2 H2A 150(4) . .
Co1 O2 H2B 116(4) . .
H2A O2 H2B 94.1(19) . .
C7 C6 C7 120.9(4) . 2
C7 C6 C5 119.53(19) . .
C7 C6 C5 119.53(19) 2 .
N1 C6 C5 119.53(19) 2 .
C2 C4 H4 119.9 . .
C2 C4 C5 120.2(3) . .
C5 C4 H4 119.9 . .
C4 C2 C1 119.2(3) . .
C4 C2 C3 119.8(3) . .
C3 C2 C1 121.0(3) . .
C4 C5 C6 120.5(2) . .
C4 C5 C6 120.5(2) 7_556 .
C4 C5 C4 119.1(4) . 7_556
O4 C1 O3 126.1(3) . .
O4 C1 C2 117.7(3) . .
O3 C1 C2 116.2(3) . .
C2 C3 C2 120.7(4) 7_556 .
C2 C3 H3 119.6 7_556 .
C2 C3 H3 119.6 . .
Co1 O1 Co1 119.999(1) . 2_665
Co1 O1 Co1 120.0 3_565 .
Co1 O1 Co1 120.0 3_565 2_665
Co1 O1 H1A 90.0 3_565 .
Co1 O1 H1A 90.0 . .
Co1 O1 H1A 90.0 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.084(2) 3_565
Co1 O4 2.084(2) 6_566
Co1 O3 2.063(2) .
Co1 O3 2.063(2) 4_556
Co1 O2 2.112(4) .
Co1 O1 2.0238(5) .
O4 Co1 2.084(2) 2_665
O4 C1 1.242(4) .
O3 C1 1.248(4) .
C7 C6 1.386(3) .
C7 C6 1.386(3) 3
O2 H2A 0.838(14) .
O2 H2B 0.851(14) .
C6 C7 1.386(3) 2
C6 C5 1.477(6) .
C6 N1 1.386(3) 2
C4 H4 0.9300 .
C4 C2 1.384(4) .
C4 C5 1.404(4) .
C2 C1 1.503(4) .
C2 C3 1.386(4) .
C5 C4 1.404(4) 7_556
C3 C2 1.386(4) 7_556
C3 H3 0.9300 .
O1 Co1 2.0238(5) 2_665
O1 Co1 2.0238(5) 3_565
O1 H1A 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Co1 O4 C1 O3 14.5(6) 2_665 .
Co1 O4 C1 C2 -163.9(2) 2_665 .
Co1 O3 C1 O4 -14.4(6) . .
Co1 O3 C1 C2 164.0(3) . .
C7 C6 C5 C4 -142.58(15) . .
C7 C6 C5 C4 37.42(15) . 7_556
C7 C6 C5 C4 37.42(15) 2 .
C7 C6 C5 C4 -142.58(15) 2 7_556
C6 C7 C6 C7 0.0 3 2
C6 C7 C6 C5 180.0 3 .
C6 C7 C6 N1 0.0 3 2
C4 C2 C1 O4 159.8(3) . .
C4 C2 C1 O3 -18.7(5) . .
C4 C2 C3 C2 -2.5(2) . 7_556
C2 C4 C5 C6 177.5(2) . .
C2 C4 C5 C4 -2.5(2) . 7_556
C5 C4 C2 C1 -175.9(3) . .
C5 C4 C2 C3 5.0(4) . .
C1 C2 C3 C2 178.4(3) . 7_556
C3 C2 C1 O4 -21.1(5) . .
C3 C2 C1 O3 160.4(3) . .
N1 C6 C5 C4 -142.58(15) 2 7_556
N1 C6 C5 C4 37.42(15) 2 .
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
1 -0.113 -0.166 -0.611 1350.6 808.4
