#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:28:55 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249366.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_7249366
loop_
_publ_author_name
'Xu, Li-Mei'
'Wang, Qian'
'Zhang, Lin'
'Shen, Jin-Qiu'
'Chen, Xiao-Lu'
'Zhang, Jian-Yong'
'Liu, Zhen-Jiang'
_publ_section_title
;
 Controllable assembly over two CoII-based coordination polymers:
 structures and catalytic properties towards the alkene oxyalkylation
 reaction
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              6134
_journal_page_last               6142
_journal_paper_doi               10.1039/D4CE00857J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C32 H24 Br Co N3 O4, 20[H2O]'
_chemical_formula_sum            'C32 H64 Br Co N3 O24'
_chemical_formula_weight         1013.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-26 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1870(6)
_cell_length_b                   14.6764(6)
_cell_length_c                   23.0468(9)
_cell_measurement_reflns_used    6576
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      75.1780
_cell_measurement_theta_min      3.4590
_cell_volume                     5136.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00   3.00   0.50    0.10    --   47.70  -6.00 114.00   50
  2  ω     37.00  68.00   0.50    0.40    --  106.49 -61.00 120.00   62
  3  ω    116.00 169.00   0.50    0.40    --  106.49  30.00   0.00  106
  4  ω    111.00 155.00   0.50    0.40    --  106.49 124.00  65.00   88
  5  ω    -17.00  10.00   0.50    0.10    --   47.70 -19.00-120.00   54
  6  ω    -27.00  18.00   0.50    0.10    --  -47.70  19.00 -90.00   90
  7  ω    -75.00 -49.00   0.50    0.10    --  -47.70 125.00  30.00   52
  8  ω    -91.00 -44.00   0.50    0.40    --  -86.25 134.00 -29.00   94
  9  ω    -42.00  26.00   0.50    0.10    --  -47.70  37.00  30.00  136
 10  ω   -150.00 -63.00   0.50    0.40    --  -86.25  -6.00 114.00  174
 11  ω   -119.00 -94.00   0.50    0.10    --  -47.70-125.00-150.00   50
 12  ω     36.00 110.00   0.50    0.40    --  106.49-125.00  90.00  148
 13  ω     72.00 109.00   0.50    0.40    --  106.49-125.00 120.00   74
 14  ω     35.00  68.00   0.50    0.40    --  106.49-125.00 120.00   66
 15  ω     76.00 101.00   0.50    0.40    --  106.49-125.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0374374000
_diffrn_orient_matrix_UB_12      -0.0078471000
_diffrn_orient_matrix_UB_13      0.0619039000
_diffrn_orient_matrix_UB_21      -0.0943761000
_diffrn_orient_matrix_UB_22      -0.0020286000
_diffrn_orient_matrix_UB_23      0.0245224000
_diffrn_orient_matrix_UB_31      -0.0007168000
_diffrn_orient_matrix_UB_32      -0.1046392000
_diffrn_orient_matrix_UB_33      -0.0051831000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21937
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.881
_diffrn_reflns_theta_min         3.485
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       rod
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.00050(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         5331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0610
_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)+(0.1020P)²+0.0553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3844
_reflns_number_total             5331
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00857j2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 7249365--7249366.cif.'
_cod_database_code               7249366
_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   0.730
_shelx_estimated_absorpt_t_min   0.679
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C9(0.5) H9(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10)
3.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18)
;
_platon_squeeze_void_probe_radius 1.20
_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 2.406
_oxdiff_exptl_absorpt_empirical_full_min 0.651
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-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
Br1 Br 0.28071(4) 0.250000 1.00281(3) 0.1009(3) Uani 1 2 d S T P . .
Co1 Co 0.77201(4) 0.250000 1.16647(3) 0.0375(2) Uani 1 2 d S T P . .
O1 O 0.6289(3) 0.250000 1.0521(2) 0.1055(16) Uani 1 2 d S T P . .
O2 O 0.64424(19) 0.250000 1.14693(16) 0.0545(8) Uani 1 2 d S T P . .
O3 O 0.2509(2) 0.250000 1.23844(15) 0.0565(8) Uani 1 2 d S T P . .
O4 O 0.3840(2) 0.250000 1.27459(13) 0.0489(7) Uani 1 2 d S T P . .
N1 N 0.8588(2) 0.250000 1.09263(17) 0.0483(8) Uani 1 2 d S T P . .
N2 N 1.22172(16) 0.60068(17) 0.83770(12) 0.0509(7) Uani 1 1 d . . . . .
C1 C 0.5989(3) 0.250000 1.1014(2) 0.0513(11) Uani 1 2 d S T P . .
C2 C 0.5004(3) 0.250000 1.1094(2) 0.0468(10) Uani 1 2 d S T P . .
C2O C 1.07971(19) 0.33300(17) 0.93205(14) 0.0447(7) Uani 1 1 d . . . . .
C3 C 0.4459(3) 0.250000 1.0614(2) 0.0542(11) Uani 1 2 d S T P . .
H3 H 0.470417 0.250000 1.023504 0.065 Uiso 1 2 calc R U P . .
C4 C 0.3552(3) 0.250000 1.0689(2) 0.0567(11) Uani 1 2 d S T P . .
C5 C 0.3173(3) 0.250000 1.1241(2) 0.0522(11) Uani 1 2 d S T P . .
H5 H 0.255135 0.250000 1.128525 0.063 Uiso 1 2 calc R U P . .
C6 C 0.3718(3) 0.250000 1.1720(2) 0.0440(10) Uani 1 2 d S T P . .
C7 C 0.4635(3) 0.250000 1.16497(18) 0.0416(9) Uani 1 2 d S T P . .
H7 H 0.500684 0.250000 1.198114 0.050 Uiso 1 2 calc R U P . .
C8 C 0.3336(3) 0.250000 1.2315(2) 0.0449(10) Uani 1 2 d S T P . .
C9 C 0.9451(4) 0.2307(6) 1.1014(3) 0.055(3) Uani 0.5 1 d . . P . .
H9 H 0.963593 0.196793 1.136962 0.066 Uiso 0.5 1 calc R U P . .
C10 C 1.0071(4) 0.250000 1.0578(3) 0.096(2) Uani 1 2 d S T P . .
H10 H 1.071221 0.249997 1.067564 0.115 Uiso 1 2 calc R U P . .
C11 C 0.9818(3) 0.250000 1.0011(2) 0.0475(10) Uani 1 2 d S T P . .
C12 C 0.8927(4) 0.250000 0.9915(3) 0.0891(19) Uani 1 2 d S T P . .
H12 H 0.870587 0.250000 0.952959 0.107 Uiso 1 2 calc R U P . .
C13 C 0.8353(4) 0.250000 1.0377(3) 0.0850(18) Uani 1 2 d S T P . .
H13 H 0.774066 0.250000 1.029314 0.102 Uiso 1 2 calc R U P . .
C14 C 1.1668(3) 0.5516(2) 0.80635(18) 0.0722(11) Uani 1 1 d . . . . .
H14 H 1.142179 0.578479 0.772542 0.087 Uiso 1 1 calc R U . . .
C15 C 1.1429(3) 0.4632(2) 0.81986(18) 0.0754(12) Uani 1 1 d . . . . .
H15 H 1.102165 0.431242 0.796110 0.090 Uiso 1 1 calc R U . . .
C16 C 1.17865(19) 0.42192(17) 0.86800(14) 0.0434(7) Uani 1 1 d . . . . .
C17 C 1.2403(3) 0.4710(2) 0.8978(2) 0.0730(11) Uani 1 1 d . . . . .
H17 H 1.269308 0.444272 0.930136 0.088 Uiso 1 1 calc R U . . .
C18 C 1.2606(2) 0.5585(2) 0.8817(2) 0.0703(12) Uani 1 1 d . . . . .
H18 H 1.304534 0.590340 0.902953 0.084 Uiso 1 1 calc R U . . .
C19 C 1.0477(3) 0.250000 0.9530(2) 0.0460(10) Uani 1 2 d S T P . .
C21 C 1.14476(19) 0.33236(17) 0.88856(14) 0.0432(7) Uani 1 1 d . . . . .
C22 C 1.1780(3) 0.250000 0.86637(19) 0.0434(9) Uani 1 2 d S T P . .
C23 C 1.0451(3) 0.4209(2) 0.95536(19) 0.0747(12) Uani 1 1 d . . . . .
H23A H 1.074635 0.471785 0.935938 0.112 Uiso 1 1 calc R U . . .
H23B H 0.981564 0.424451 0.948254 0.112 Uiso 1 1 calc R U . . .
H23C H 1.056338 0.424004 0.997180 0.112 Uiso 1 1 calc R U . . .
C24 C 1.2496(4) 0.250000 0.8213(3) 0.0724(17) Uani 1 2 d S T P . .
H24A H 1.264463 0.312946 0.811019 0.109 Uiso 0.5 1 calc R U P . .
H24B H 1.301920 0.219443 0.836846 0.109 Uiso 0.5 1 calc R U P . .
H24C H 1.229126 0.217611 0.786653 0.109 Uiso 0.5 1 calc R U P . .
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'
Br Br -0.6763 1.2805 '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
_geom_angle_publ_flag
O2 Co1 O3 94.75(14) . 6_658 ?
O2 Co1 O4 154.46(14) . 6_658 ?
O2 Co1 N1 114.70(15) . . ?
O2 Co1 N2 91.85(7) . 5_767 ?
O2 Co1 N2 91.85(7) . 3_747 ?
O4 Co1 O3 59.71(11) 6_658 6_658 ?
O4 Co1 N2 89.62(7) 6_658 5_767 ?
O4 Co1 N2 89.62(7) 6_658 3_747 ?
N1 Co1 O3 150.56(14) . 6_658 ?
N1 Co1 O4 90.85(13) . 6_658 ?
N1 Co1 N2 86.50(7) . 5_767 ?
N1 Co1 N2 86.50(7) . 3_747 ?
N2 Co1 O3 92.84(8) 3_747 6_658 ?
N2 Co1 O3 92.84(8) 5_767 6_658 ?
N2 Co1 N2 172.94(14) 3_747 5_767 ?
C1 O2 Co1 136.3(3) . . ?
C8 O3 Co1 88.9(3) . 6_558 ?
C8 O4 Co1 91.0(3) . 6_558 ?
C9 N1 Co1 118.3(4) 7_565 . ?
C9 N1 Co1 118.3(4) . . ?
C9 N1 C9 24.1(7) . 7_565 ?
C13 N1 Co1 126.5(3) . . ?
C13 N1 C9 113.9(5) . . ?
C13 N1 C9 113.9(5) . 7_565 ?
C14 N2 Co1 123.3(2) . 5_767 ?
C14 N2 C18 116.5(3) . . ?
C18 N2 Co1 118.6(2) . 5_767 ?
O1 C1 O2 124.9(4) . . ?
O1 C1 C2 118.8(5) . . ?
O2 C1 C2 116.2(4) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 C7 119.5(4) . . ?
C7 C2 C1 120.7(4) . . ?
C19 C2O C21 119.0(3) . . ?
C19 C2O C23 120.4(3) . . ?
C21 C2O C23 120.6(3) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 Br1 119.5(4) . . ?
C3 C4 C5 121.4(4) . . ?
C5 C4 Br1 119.0(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 C8 120.3(4) . . ?
C7 C6 C8 119.5(4) . . ?
C2 C7 C6 120.3(4) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O3 C8 C6 120.2(4) . . ?
O4 C8 O3 120.4(4) . . ?
O4 C8 C6 119.5(4) . . ?
N1 C9 H9 119.9 . . ?
N1 C9 C10 120.0(6) . . ?
C9 C9 N1 78.0(3) 7_565 . ?
C9 C9 H9 119.9 7_565 . ?
C9 C9 C10 78.4(3) 7_565 . ?
C10 C9 H9 119.9 . . ?
C9 C10 C9 23.2(7) . 7_565 ?
C9 C10 H10 119.4 . . ?
C9 C10 H10 119.4 7_565 . ?
C11 C10 C9 119.8(5) . 7_565 ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 115.7(5) . . ?
C10 C11 C19 121.5(4) . . ?
C12 C11 C19 122.8(5) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
N1 C13 C12 124.9(5) . . ?
N1 C13 H13 117.5 . . ?
C12 C13 H13 117.5 . . ?
N2 C14 H14 118.1 . . ?
N2 C14 C15 123.7(4) . . ?
C15 C14 H14 118.1 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C21 120.6(3) . . ?
C17 C16 C15 116.3(3) . . ?
C17 C16 C21 122.8(3) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
N2 C18 C17 122.9(3) . . ?
N2 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C2O C19 C2O 121.3(4) 7_565 . ?
C2O C19 C11 119.32(19) . . ?
C2O C19 C11 119.32(19) 7_565 . ?
C2O C21 C16 117.6(2) . . ?
C22 C21 C2O 121.1(3) . . ?
C22 C21 C16 121.2(3) . . ?
C21 C22 C21 118.5(4) 7_565 . ?
C21 C22 C24 120.74(18) . . ?
C21 C22 C24 120.73(18) 7_565 . ?
C2O C23 H23A 109.5 . . ?
C2O C23 H23B 109.5 . . ?
C2O C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24A 109.470(6) . 7_565 ?
C22 C24 H24B 109.5(3) . 7_565 ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5(3) . 7_565 ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24A 141.0 . 7_565 ?
H24A C24 H24B 58.0 . 7_565 ?
H24A C24 H24B 109.5 7_565 7_565 ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 7_565 7_565 ?
H24A C24 H24C 54.5 . 7_565 ?
H24B C24 H24A 58.0 . 7_565 ?
H24B C24 H24B 54.5 . 7_565 ?
H24B C24 H24C 109.5 7_565 7_565 ?
H24B C24 H24C 141.0 . 7_565 ?
H24B C24 H24C 109.5 . . ?
H24C C24 H24A 54.5 . 7_565 ?
H24C C24 H24B 141.0 . 7_565 ?
H24C C24 H24C 58.0 . 7_565 ?
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
Br1 C4 1.897(5) . ?
Co1 O2 1.992(3) . ?
Co1 O3 2.215(4) 6_658 ?
Co1 O4 2.177(3) 6_658 ?
Co1 N1 2.153(4) . ?
Co1 N2 2.196(3) 3_747 ?
Co1 N2 2.196(3) 5_767 ?
O1 C1 1.225(6) . ?
O2 C1 1.255(6) . ?
O3 C8 1.266(5) . ?
O4 C8 1.254(5) . ?
N1 C9 1.355(7) 7_565 ?
N1 C9 1.355(7) . ?
N1 C13 1.315(7) . ?
N2 C14 1.318(4) . ?
N2 C18 1.326(4) . ?
C1 C2 1.508(6) . ?
C2 C3 1.382(6) . ?
C2 C7 1.397(6) . ?
C2O C19 1.398(3) . ?
C2O C21 1.407(4) . ?
C2O C23 1.492(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(6) . ?
C4 C5 1.396(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(6) . ?
C6 C7 1.402(6) . ?
C6 C8 1.489(6) . ?
C7 H7 0.9500 . ?
C9 C9 0.566(17) 7_565 ?
C9 H9 1.0000 . ?
C9 C10 1.406(8) . ?
C10 H10 1.0000 . ?
C10 C11 1.362(8) . ?
C11 C12 1.370(7) . ?
C11 C19 1.494(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(5) . ?
C16 C17 1.367(5) . ?
C16 C21 1.489(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(4) . ?
C18 H18 0.9500 . ?
C21 C22 1.406(3) . ?
C22 C24 1.504(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24A 0.9800 7_565 ?
C24 H24B 0.9800 . ?
C24 H24B 0.9800 7_565 ?
C24 H24C 0.9800 7_565 ?
C24 H24C 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
Br1 C4 C5 C6 180.000(2) . . . . ?
Co1 O2 C1 O1 0.000(3) . . . . ?
Co1 O2 C1 C2 180.000(2) . . . . ?
Co1 O3 C8 O4 0.000(2) 6_558 . . . ?
Co1 O3 C8 C6 180.000(2) 6_558 . . . ?
Co1 O4 C8 O3 0.000(2) 6_558 . . . ?
Co1 O4 C8 C6 180.000(2) 6_558 . . . ?
Co1 N1 C9 C9 -96.6(2) . . . 7_565 ?
Co1 N1 C9 C10 -165.5(4) . . . . ?
Co1 N1 C13 C12 180.000(2) . . . . ?
Co1 N2 C14 C15 -159.9(4) 5_767 . . . ?
Co1 N2 C18 C17 160.6(4) 5_767 . . . ?
O1 C1 C2 C3 0.000(3) . . . . ?
O1 C1 C2 C7 180.000(2) . . . . ?
O2 C1 C2 C3 180.000(2) . . . . ?
O2 C1 C2 C7 0.000(2) . . . . ?
N1 C9 C10 C9 68.6(6) . . . 7_565 ?
N1 C9 C10 C11 -28.1(8) . . . . ?
N2 C14 C15 C16 -1.1(7) . . . . ?
C1 C2 C3 C4 180.000(2) . . . . ?
C1 C2 C7 C6 180.000(2) . . . . ?
C2 C3 C4 Br1 180.000(2) . . . . ?
C2 C3 C4 C5 0.000(3) . . . . ?
C2O C21 C22 C21 0.1(6) . . . 7_565 ?
C2O C21 C22 C24 -178.0(5) . . . . ?
C3 C2 C7 C6 0.000(2) . . . . ?
C3 C4 C5 C6 0.000(2) . . . . ?
C4 C5 C6 C7 0.000(2) . . . . ?
C4 C5 C6 C8 180.000(2) . . . . ?
C5 C6 C7 C2 0.000(2) . . . . ?
C5 C6 C8 O3 0.000(2) . . . . ?
C5 C6 C8 O4 180.000(2) . . . . ?
C7 C2 C3 C4 0.000(2) . . . . ?
C7 C6 C8 O3 180.000(2) . . . . ?
C7 C6 C8 O4 0.000(2) . . . . ?
C8 C6 C7 C2 180.000(2) . . . . ?
C9 N1 C9 C10 -68.9(6) 7_565 . . . ?
C9 N1 C13 C12 13.2(4) 7_565 . . . ?
C9 N1 C13 C12 -13.2(4) . . . . ?
C9 C9 C10 C11 -96.8(3) 7_565 . . . ?
C9 C10 C11 C12 -13.4(4) 7_565 . . . ?
C9 C10 C11 C12 13.4(4) . . . . ?
C9 C10 C11 C19 166.6(4) 7_565 . . . ?
C9 C10 C11 C19 -166.6(4) . . . . ?
C10 C11 C12 C13 0.000(3) . . . . ?
C10 C11 C19 C2O 88.2(4) . . . 7_565 ?
C10 C11 C19 C2O -88.2(4) . . . . ?
C11 C12 C13 N1 0.000(3) . . . . ?
C12 C11 C19 C2O -91.8(4) . . . 7_565 ?
C12 C11 C19 C2O 91.8(4) . . . . ?
C13 N1 C9 C9 95.4(2) . . . 7_565 ?
C13 N1 C9 C10 26.6(7) . . . . ?
C14 N2 C18 C17 -5.6(6) . . . . ?
C14 C15 C16 C17 -3.5(6) . . . . ?
C14 C15 C16 C21 171.0(4) . . . . ?
C15 C16 C17 C18 3.5(6) . . . . ?
C15 C16 C21 C2O -94.4(4) . . . . ?
C15 C16 C21 C22 87.1(5) . . . . ?
C16 C17 C18 N2 1.1(7) . . . . ?
C16 C21 C22 C21 178.5(2) . . . 7_565 ?
C16 C21 C22 C24 0.4(7) . . . . ?
C17 C16 C21 C2O 79.7(4) . . . . ?
C17 C16 C21 C22 -98.7(5) . . . . ?
C18 N2 C14 C15 5.6(6) . . . . ?
C19 C2O C21 C16 -178.9(3) . . . . ?
C19 C2O C21 C22 -0.4(5) . . . . ?
C19 C11 C12 C13 180.000(2) . . . . ?
C21 C2O C19 C2O 0.7(6) . . . 7_565 ?
C21 C2O C19 C11 177.1(4) . . . . ?
C21 C16 C17 C18 -170.9(4) . . . . ?
C23 C2O C19 C2O -179.5(3) . . . 7_565 ?
C23 C2O C19 C11 -3.1(6) . . . . ?
C23 C2O C21 C16 1.4(5) . . . . ?
C23 C2O C21 C22 179.8(4) . . . . ?
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 0.114 -0.100 0.373 2827 767 '80 H2O '
