#------------------------------------------------------------------------------
#$Date: 2022-11-03 01:52:09 +0200 (Thu, 03 Nov 2022) $
#$Revision: 278919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711684.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_7711684
loop_
_publ_author_name
'Wang, Ting'
'Jiang, Zhi-Jie'
'Wang, Ying'
'Wei, Rong-Jia'
'Zeng, Heng'
'Lu, Weigang'
'Li, Dan'
_publ_section_title
;
 An ato-Topology Metal-Organic Framework with Large C2H2 Adsorption and
 C2H2/CO2 Separation Capacity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02968E
_journal_year                    2022
_chemical_formula_moiety
'C16 H12 Co N4 O5, 0.5(O), C2 H6 O, C4 H9 N O, 1[H2O]'
_chemical_formula_sum            'C22 H30 Co N5 O8.5'
_chemical_formula_weight         559.44
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-10-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-10-31 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   41.7037(7)
_cell_length_b                   41.7037(7)
_cell_length_c                   9.8644(2)
_cell_measurement_reflns_used    3926
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.4670
_cell_measurement_theta_min      4.2460
_cell_volume                     14857.7(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 193.00   0.50   13.76    --  105.10  39.00 -42.00  222
  2  ω     78.00 121.00   0.50   13.76    --  105.10 -40.00-157.00   86
  3  ω     -3.00  31.00   0.50    3.44    --   -0.90 -82.00  60.00   68
  4  ω    -36.00  32.00   0.50    3.44    --   -0.90 -82.00-150.00  136
  5  ω     76.00 119.00   0.50   13.76    --  105.10  77.00-120.00   86
  6  ω    138.00 194.00   0.50   13.76    --  105.10  77.00-120.00  112
  7  ω     92.00 183.00   0.50   13.76    --  105.10  38.00   0.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16707
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.665
_diffrn_reflns_theta_min         4.240
_exptl_absorpt_coefficient_mu    4.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       block
_exptl_crystal_F_000             5256
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0718
_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)+(0.1239P)²+41.3451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5501
_reflns_number_total             6737
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02968e2.cif
_cod_data_source_block           as-synthesized_jnu-7_100k
_cod_original_cell_volume        14857.7(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C22 H30 Co N5 O8.50'
_cod_database_code               7711684
_shelx_shelxl_version_number     2018/3
_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   0.808
_shelx_estimated_absorpt_t_min   0.664
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O6(0.5)
3.a Rotating group:
 O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C)
3.e Idealised tetrahedral OH refined as rotating group:
 O7(H7A)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 168 electrons were 
found in a volume of 4308Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 180 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.38001(2) 0.48180(2) 0.91341(5) 0.01937(17) Uani 1 1 d . . . . .
O1 O 0.34271(7) 0.45751(7) 0.7607(2) 0.0248(5) Uani 1 1 d . . . . .
O2 O 0.29679(8) 0.46566(10) 0.8384(3) 0.0435(8) Uani 1 1 d . . . . .
O3 O 0.18899(7) 0.43423(7) 0.5496(2) 0.0255(5) Uani 1 1 d . . . . .
O4 O 0.19148(7) 0.42634(7) 0.3303(2) 0.0236(5) Uani 1 1 d . . . . .
O5 O 0.35831(8) 0.51762(8) 0.9571(3) 0.0377(7) Uani 1 1 d . . . . .
H5A H 0.335953 0.507512 0.929875 0.057 Uiso 1 1 d R U . . .
H5B H 0.369693 0.537292 0.909785 0.057 Uiso 1 1 d R U . . .
N1 N 0.31452(8) 0.43114(8) 0.2586(3) 0.0225(6) Uani 1 1 d . . . . .
N2 N 0.35026(8) 0.45053(8) 0.0817(3) 0.0236(6) Uani 1 1 d . . . . .
N3 N 0.32607(8) 0.41342(8) 0.0635(3) 0.0236(6) Uani 1 1 d . . . . .
N4 N 0.22198(8) 0.28874(8) 0.2182(3) 0.0206(6) Uani 1 1 d . . . . .
C1 C 0.31202(10) 0.45653(11) 0.7508(4) 0.0287(8) Uani 1 1 d . . . . .
C2 C 0.29342(9) 0.44494(10) 0.6129(3) 0.0234(7) Uani 1 1 d . . . . .
C3 C 0.25840(9) 0.44094(10) 0.5942(3) 0.0237(7) Uani 1 1 d . . . . .
H3 H 0.245679 0.443484 0.669593 0.028 Uiso 1 1 calc R U . . .
C4 C 0.24190(9) 0.43332(9) 0.4672(3) 0.0216(7) Uani 1 1 d . . . . .
C5 C 0.26065(9) 0.43006(9) 0.3559(3) 0.0213(7) Uani 1 1 d . . . . .
H5 H 0.250092 0.425743 0.267817 0.026 Uiso 1 1 calc R U . . .
C6 C 0.29498(9) 0.43325(9) 0.3763(3) 0.0219(7) Uani 1 1 d . . . . .
C7 C 0.31177(9) 0.44054(10) 0.5022(3) 0.0238(7) Uani 1 1 d . . . . .
H7 H 0.335327 0.442508 0.513230 0.029 Uiso 1 1 calc R U . . .
C8 C 0.20517(9) 0.43085(9) 0.4467(3) 0.0212(7) Uani 1 1 d . . . . .
C9 C 0.36430(12) 0.49854(11) 0.2583(4) 0.0364(9) Uani 1 1 d . . . . .
H9A H 0.348635 0.509900 0.256756 0.055 Uiso 1 1 calc R U . . .
H9B H 0.386828 0.513769 0.205558 0.055 Uiso 1 1 calc R U . . .
H9C H 0.370989 0.496824 0.352191 0.055 Uiso 1 1 calc R U . . .
C10 C 0.34388(9) 0.46112(10) 0.1988(3) 0.0242(7) Uani 1 1 d . . . . .
C11 C 0.30451(9) 0.40210(9) 0.1707(3) 0.0214(7) Uani 1 1 d . . . . .
C12 C 0.27559(9) 0.36362(10) 0.1910(3) 0.0229(7) Uani 1 1 d . . . . .
C13 C 0.25912(10) 0.34887(10) 0.3163(3) 0.0241(7) Uani 1 1 d . . . . .
H13 H 0.265942 0.364093 0.394763 0.029 Uiso 1 1 calc R U . . .
C14 C 0.23272(10) 0.31172(10) 0.3240(3) 0.0235(7) Uani 1 1 d . . . . .
H14 H 0.221599 0.302012 0.409498 0.028 Uiso 1 1 calc R U . . .
C15 C 0.23805(10) 0.30263(10) 0.0979(3) 0.0254(7) Uani 1 1 d . . . . .
H15 H 0.231064 0.286457 0.022067 0.030 Uiso 1 1 calc R U . . .
C16 C 0.26436(11) 0.33953(10) 0.0799(3) 0.0283(8) Uani 1 1 d . . . . .
H16 H 0.274731 0.348441 -0.007195 0.034 Uiso 1 1 calc R U . . .
O6 O 0.3904(3) 0.5866(3) 0.843(2) 0.150(7) Uani 0.5 1 d . . P . .
O7 O 0.07858(12) 0.36915(11) 0.9069(4) 0.0606(10) Uani 1 1 d . . . . .
H7A H 0.094852 0.364340 0.933568 0.091 Uiso 1 1 calc R U . . .
C17 C 0.02998(15) 0.30719(16) 0.9724(5) 0.0564(13) Uani 1 1 d . . . . .
H17A H 0.022032 0.299559 0.878726 0.085 Uiso 1 1 calc R U . . .
H17B H 0.008761 0.294055 1.033438 0.085 Uiso 1 1 calc R U . . .
H17C H 0.049190 0.301206 0.996574 0.085 Uiso 1 1 calc R U . . .
C18 C 0.04520(16) 0.34805(15) 0.9856(5) 0.0529(12) Uani 1 1 d . . . . .
H18A H 0.026286 0.354177 0.955043 0.063 Uiso 1 1 calc R U . . .
H18B H 0.050616 0.355175 1.082193 0.063 Uiso 1 1 calc R U . . .
O8 O 0.12350(11) 0.34464(17) 1.0210(4) 0.0834(15) Uani 1 1 d . . . . .
N5 N 0.18137(13) 0.37428(14) 0.9400(5) 0.0598(12) Uani 1 1 d . . . . .
C19 C 0.1695(2) 0.3865(3) 0.8171(6) 0.089(2) Uani 1 1 d . . . . .
H19A H 0.142786 0.370254 0.803442 0.133 Uiso 1 1 calc R U . . .
H19B H 0.182846 0.385082 0.737693 0.133 Uiso 1 1 calc R U . . .
H19C H 0.174923 0.412016 0.829438 0.133 Uiso 1 1 calc R U . . .
C20 C 0.22131(17) 0.3890(2) 0.9492(7) 0.0719(18) Uani 1 1 d . . . . .
H20A H 0.234108 0.416107 0.949878 0.108 Uiso 1 1 calc R U . . .
H20B H 0.229613 0.380553 0.870999 0.108 Uiso 1 1 calc R U . . .
H20C H 0.226994 0.380163 1.032902 0.108 Uiso 1 1 calc R U . . .
C21 C 0.15719(16) 0.35396(16) 1.0327(5) 0.0520(12) Uani 1 1 d . . . . .
C22 C 0.17001(15) 0.34263(16) 1.1533(5) 0.0512(12) Uani 1 1 d . . . . .
H22A H 0.148564 0.323791 1.203609 0.077 Uiso 1 1 calc R U . . .
H22B H 0.184403 0.364196 1.211658 0.077 Uiso 1 1 calc R U . . .
H22C H 0.185571 0.332379 1.124839 0.077 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
O1 Co1 O3 93.73(10) . 15_556 ?
O1 Co1 O4 154.52(10) . 15_556 ?
O1 Co1 O5 90.67(11) . . ?
O1 Co1 N2 102.09(11) . 1_556 ?
O1 Co1 N4 91.20(10) . 9 ?
O1 Co1 C8 124.17(11) . 15_556 ?
O3 Co1 O4 61.12(9) 15_556 15_556 ?
O3 Co1 O5 91.45(11) 15_556 . ?
O3 Co1 C8 30.77(10) 15_556 15_556 ?
O4 Co1 C8 30.44(10) 15_556 15_556 ?
O5 Co1 O4 86.27(10) . 15_556 ?
O5 Co1 C8 86.89(12) . 15_556 ?
N2 Co1 O3 164.12(11) 1_556 15_556 ?
N2 Co1 O4 103.01(10) 1_556 15_556 ?
N2 Co1 O5 87.10(12) 1_556 . ?
N2 Co1 N4 88.74(11) 1_556 9 ?
N2 Co1 C8 133.37(11) 1_556 15_556 ?
N4 Co1 O3 92.27(11) 9 15_556 ?
N4 Co1 O4 93.68(10) 9 15_556 ?
N4 Co1 O5 175.72(12) 9 . ?
N4 Co1 C8 95.24(11) 9 15_556 ?
C1 O1 Co1 125.7(2) . . ?
C8 O3 Co1 89.55(19) . 14_456 ?
C8 O4 Co1 87.4(2) . 14_456 ?
Co1 O5 H5A 109.3 . . ?
Co1 O5 H5B 109.6 . . ?
H5A O5 H5B 104.4 . . ?
C10 N1 C6 124.3(3) . . ?
C10 N1 C11 105.8(3) . . ?
C11 N1 C6 128.9(3) . . ?
N3 N2 Co1 118.1(2) . 1_554 ?
C10 N2 Co1 130.3(2) . 1_554 ?
C10 N2 N3 109.7(3) . . ?
C11 N3 N2 106.6(3) . . ?
C14 N4 Co1 119.9(2) . 5_554 ?
C14 N4 C15 117.8(3) . . ?
C15 N4 Co1 122.0(2) . 5_554 ?
O1 C1 C2 115.3(3) . . ?
O2 C1 O1 127.0(3) . . ?
O2 C1 C2 117.6(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C7 119.3(3) . . ?
C7 C2 C1 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 C8 120.7(3) . . ?
C5 C4 C8 119.5(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 N1 117.7(3) . . ?
C7 C6 N1 119.7(3) . . ?
C7 C6 C5 122.5(3) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 C2 118.7(3) . . ?
C6 C7 H7 120.7 . . ?
O3 C8 Co1 59.68(17) . 14_456 ?
O3 C8 C4 118.0(3) . . ?
O4 C8 Co1 62.15(18) . 14_456 ?
O4 C8 O3 121.5(3) . . ?
O4 C8 C4 120.5(3) . . ?
C4 C8 Co1 172.8(2) . 14_456 ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N1 C10 C9 125.0(3) . . ?
N2 C10 N1 108.1(3) . . ?
N2 C10 C9 126.9(3) . . ?
N1 C11 C12 127.0(3) . . ?
N3 C11 N1 109.8(3) . . ?
N3 C11 C12 123.1(3) . . ?
C13 C12 C11 124.0(3) . . ?
C13 C12 C16 117.5(3) . . ?
C16 C12 C11 118.5(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
N4 C14 C13 123.7(3) . . ?
N4 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
N4 C15 H15 118.7 . . ?
N4 C15 C16 122.7(3) . . ?
C16 C15 H15 118.7 . . ?
C12 C16 H16 120.3 . . ?
C15 C16 C12 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C18 O7 H7A 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
O7 C18 C17 112.2(4) . . ?
O7 C18 H18A 109.2 . . ?
O7 C18 H18B 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 N5 C19 114.3(5) . . ?
C21 N5 C19 120.5(5) . . ?
C21 N5 C20 125.1(5) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 N5 120.9(5) . . ?
O8 C21 C22 120.1(5) . . ?
N5 C21 C22 119.0(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 O1 2.034(2) . ?
Co1 O3 2.135(2) 15_556 ?
Co1 O4 2.189(2) 15_556 ?
Co1 O5 2.142(3) . ?
Co1 N2 2.092(3) 1_556 ?
Co1 N4 2.115(3) 9 ?
Co1 C8 2.473(3) 15_556 ?
O1 C1 1.264(4) . ?
O2 C1 1.240(5) . ?
O3 C8 1.265(4) . ?
O4 C8 1.254(4) . ?
O5 H5A 0.8522 . ?
O5 H5B 0.8524 . ?
N1 C6 1.447(4) . ?
N1 C10 1.371(4) . ?
N1 C11 1.374(4) . ?
N2 N3 1.372(4) . ?
N2 C10 1.311(4) . ?
N3 C11 1.313(4) . ?
N4 C14 1.334(4) . ?
N4 C15 1.343(4) . ?
C1 C2 1.520(5) . ?
C2 C3 1.397(5) . ?
C2 C7 1.397(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 C5 1.393(5) . ?
C4 C8 1.496(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(5) . ?
C6 C7 1.383(5) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.475(5) . ?
C11 C12 1.461(5) . ?
C12 C13 1.398(5) . ?
C12 C16 1.400(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
O7 H7A 0.8400 . ?
O7 C18 1.446(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.497(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O8 C21 1.262(7) . ?
N5 C19 1.492(7) . ?
N5 C20 1.462(7) . ?
N5 C21 1.310(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.475(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 -10.0(6) . . . . ?
Co1 O1 C1 C2 166.2(2) . . . . ?
Co1 O3 C8 O4 -6.3(3) 14_456 . . . ?
Co1 O3 C8 C4 172.2(3) 14_456 . . . ?
Co1 O4 C8 O3 6.1(3) 14_456 . . . ?
Co1 O4 C8 C4 -172.3(3) 14_456 . . . ?
Co1 N2 N3 C11 -164.5(2) 1_554 . . . ?
Co1 N2 C10 N1 162.0(2) 1_554 . . . ?
Co1 N2 C10 C9 -18.1(6) 1_554 . . . ?
Co1 N4 C14 C13 174.6(3) 5_554 . . . ?
Co1 N4 C15 C16 -175.3(3) 5_554 . . . ?
O1 C1 C2 C3 176.3(3) . . . . ?
O1 C1 C2 C7 -7.9(5) . . . . ?
O2 C1 C2 C3 -7.1(6) . . . . ?
O2 C1 C2 C7 168.7(4) . . . . ?
N1 C6 C7 C2 175.7(3) . . . . ?
N1 C11 C12 C13 -14.9(6) . . . . ?
N1 C11 C12 C16 167.4(4) . . . . ?
N2 N3 C11 N1 -0.5(4) . . . . ?
N2 N3 C11 C12 -178.2(3) . . . . ?
N3 N2 C10 N1 -1.6(4) . . . . ?
N3 N2 C10 C9 178.4(4) . . . . ?
N3 C11 C12 C13 162.4(3) . . . . ?
N3 C11 C12 C16 -15.4(5) . . . . ?
N4 C15 C16 C12 1.3(6) . . . . ?
C1 C2 C3 C4 174.8(3) . . . . ?
C1 C2 C7 C6 -174.2(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C2 C3 C4 C8 -177.1(3) . . . . ?
C3 C2 C7 C6 1.6(5) . . . . ?
C3 C4 C5 C6 2.3(5) . . . . ?
C3 C4 C8 O3 -3.2(5) . . . . ?
C3 C4 C8 O4 175.3(3) . . . . ?
C4 C5 C6 N1 -177.8(3) . . . . ?
C4 C5 C6 C7 -1.8(5) . . . . ?
C5 C4 C8 O3 -179.4(3) . . . . ?
C5 C4 C8 O4 -0.9(5) . . . . ?
C5 C6 C7 C2 -0.2(5) . . . . ?
C6 N1 C10 N2 -168.1(3) . . . . ?
C6 N1 C10 C9 11.9(6) . . . . ?
C6 N1 C11 N3 168.3(3) . . . . ?
C6 N1 C11 C12 -14.2(6) . . . . ?
C7 C2 C3 C4 -1.1(5) . . . . ?
C8 C4 C5 C6 178.6(3) . . . . ?
C10 N1 C6 C5 103.6(4) . . . . ?
C10 N1 C6 C7 -72.4(5) . . . . ?
C10 N1 C11 N3 -0.4(4) . . . . ?
C10 N1 C11 C12 177.1(3) . . . . ?
C10 N2 N3 C11 1.3(4) . . . . ?
C11 N1 C6 C5 -63.1(5) . . . . ?
C11 N1 C6 C7 120.8(4) . . . . ?
C11 N1 C10 N2 1.2(4) . . . . ?
C11 N1 C10 C9 -178.8(4) . . . . ?
C11 C12 C13 C14 -178.2(3) . . . . ?
C11 C12 C16 C15 177.5(3) . . . . ?
C12 C13 C14 N4 0.4(5) . . . . ?
C13 C12 C16 C15 -0.4(5) . . . . ?
C14 N4 C15 C16 -1.4(5) . . . . ?
C15 N4 C14 C13 0.5(5) . . . . ?
C16 C12 C13 C14 -0.4(5) . . . . ?
C19 N5 C21 O8 -0.9(9) . . . . ?
C19 N5 C21 C22 -179.6(6) . . . . ?
C20 N5 C21 O8 174.8(6) . . . . ?
C20 N5 C21 C22 -3.9(9) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.398 1436.0 56.0 '6 H2O'
2 0.333 0.667 -0.048 1436.0 56.0 '6 H2O'
3 0.667 0.333 -0.382 1436.0 56.0 '6 H2O'
