#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:43:40 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707348.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_7707348
loop_
_publ_author_name
'Wang, Kuiyuan'
'Prior, Timothy J.'
'Hughes, David L.'
'Arbaoui, Abdessamad'
'Redshaw, Carl'
_publ_section_title
;
 Coordination chemistry of [2 + 2] Schiff-base macrocycles derived from
 the dianilines
 [(2-NH₂C₆H₄)₂X] (X =
 CH₂CH₂, O): structural studies and ROP capability
 towards cyclic esters.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8057
_journal_page_last               8069
_journal_paper_doi               10.1039/d1dt00711d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
;
C42 H30 Br2 Co2 N4 O4, C3 H6 O + [3 (C3 H6 O)]
;
_chemical_formula_sum            'C45 H36 Br2 Co2 N4 O5'
_chemical_formula_weight         990.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.235(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4774(8)
_cell_length_b                   14.5787(10)
_cell_length_c                   26.021(3)
_cell_measurement_reflns_used    3319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.4490
_cell_measurement_theta_min      3.3790
_cell_volume                     4284.7(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.1268
_diffrn_reflns_Laue_measured_fraction_full 0.795
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6241
_diffrn_reflns_point_group_measured_fraction_full 0.795
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.229
_diffrn_reflns_theta_min         6.071
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    8.652
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.40360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       lath
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.520
_refine_diff_density_min         -2.021
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6241
_refine_ls_number_restraints     864
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1943
_refine_ls_R_factor_gt           0.1281
_refine_ls_shift/su_max          0.007
_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          0.3311
_refine_ls_wR_factor_ref         0.3709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3471
_reflns_number_total             6241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00711d2.cif
_cod_data_source_block           FeROP7
_cod_depositor_comments
'Adding full bibliography for 7707347--7707359.cif.'
_cod_original_cell_volume        4284.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707348
_platon_squeeze_void_probe_radius 1.20
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.1940(2) 0.35541(18) 0.65764(9) 0.0368(7) Uani 1 1 d . U . . .
Co2 Co 0.2930(2) 0.55847(17) 0.65212(9) 0.0367(6) Uani 1 1 d . U . . .
Br1 Br 0.09066(15) 0.40531(13) 0.72613(7) 0.0463(5) Uani 1 1 d . U . . .
Br2 Br 0.38739(15) 0.55317(11) 0.74301(6) 0.0416(5) Uani 1 1 d . U . . .
C1 C 0.4495(14) 0.3826(12) 0.6461(5) 0.041(3) Uani 1 1 d . U . . .
C2 C 0.5353(14) 0.4287(12) 0.6231(6) 0.041(3) Uani 1 1 d . U . . .
C3 C 0.6443(14) 0.3945(12) 0.6244(5) 0.040(3) Uani 1 1 d . U . . .
H3 H 0.699064 0.430870 0.609907 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6810(13) 0.3148(12) 0.6443(6) 0.039(3) Uani 1 1 d . U . . .
C5 C 0.5987(13) 0.2625(12) 0.6693(6) 0.039(3) Uani 1 1 d . U . . .
H5 H 0.622334 0.205735 0.685791 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4850(13) 0.2962(12) 0.6690(6) 0.039(3) Uani 1 1 d . U . . .
C7 C 0.8044(16) 0.2768(14) 0.6497(8) 0.063(6) Uani 1 1 d . U . . .
H7A H 0.840862 0.298462 0.620596 0.094 Uiso 1 1 calc R U . . .
H7B H 0.801115 0.209634 0.649231 0.094 Uiso 1 1 calc R U . . .
H7C H 0.851599 0.297576 0.682762 0.094 Uiso 1 1 calc R U . . .
C8 C 0.4099(13) 0.2384(11) 0.6952(6) 0.039(3) Uani 1 1 d . U . . .
H8 H 0.445845 0.185980 0.713094 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2496(13) 0.1951(11) 0.7310(6) 0.037(3) Uani 1 1 d . U . . .
C10 C 0.3068(13) 0.1675(11) 0.7799(6) 0.038(3) Uani 1 1 d . U . . .
H10 H 0.387944 0.182712 0.790632 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2508(14) 0.1191(12) 0.8134(6) 0.042(3) Uani 1 1 d . U . . .
H11 H 0.292531 0.106126 0.847542 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1318(16) 0.0874(13) 0.7990(6) 0.047(4) Uani 1 1 d . U . . .
H12 H 0.096034 0.049671 0.821558 0.056 Uiso 1 1 calc R U . . .
C13 C 0.0689(14) 0.1153(10) 0.7488(6) 0.035(3) Uani 1 1 d . U . . .
H13 H -0.012272 0.100171 0.737910 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1294(15) 0.1645(12) 0.7170(6) 0.041(3) Uani 1 1 d . U . . .
C15 C 0.0940(14) 0.1507(12) 0.6236(6) 0.039(3) Uani 1 1 d . U . . .
C16 C 0.1094(16) 0.0606(13) 0.6210(7) 0.049(4) Uani 1 1 d . U . . .
H16 H 0.113333 0.021819 0.650654 0.058 Uiso 1 1 calc R U . . .
C17 C 0.120(2) 0.0265(16) 0.5714(7) 0.062(5) Uani 1 1 d . U . . .
H17 H 0.128744 -0.037709 0.567459 0.075 Uiso 1 1 calc R U . . .
C18 C 0.117(2) 0.0814(15) 0.5288(7) 0.065(5) Uani 1 1 d . U . . .
H18 H 0.128168 0.056253 0.496434 0.078 Uiso 1 1 calc R U . . .
C19 C 0.098(2) 0.1713(14) 0.5334(7) 0.059(5) Uani 1 1 d . U . . .
H19 H 0.089416 0.208785 0.503105 0.070 Uiso 1 1 calc R U . . .
C20 C 0.0895(15) 0.2118(12) 0.5814(6) 0.041(3) Uani 1 1 d . U . . .
C21 C 0.0019(13) 0.3526(11) 0.5610(6) 0.039(3) Uani 1 1 d . U . . .
H21 H -0.046459 0.318324 0.534358 0.046 Uiso 1 1 calc R U . . .
C22 C 0.0495(12) 0.5099(11) 0.5927(6) 0.034(3) Uani 1 1 d . U . . .
C23 C -0.0240(14) 0.4489(12) 0.5627(6) 0.044(3) Uani 1 1 d . U . . .
C24 C -0.1323(14) 0.4835(12) 0.5315(6) 0.042(3) Uani 1 1 d . U . . .
H24 H -0.179475 0.441650 0.508755 0.050 Uiso 1 1 calc R U . . .
C25 C -0.1717(14) 0.5722(12) 0.5324(6) 0.042(3) Uani 1 1 d . U . . .
C26 C -0.0977(14) 0.6327(12) 0.5640(6) 0.042(3) Uani 1 1 d . U . . .
H26 H -0.123396 0.694299 0.565956 0.051 Uiso 1 1 calc R U . . .
C27 C 0.0091(12) 0.6091(11) 0.5924(5) 0.035(3) Uani 1 1 d . U . . .
C28 C -0.2862(16) 0.6015(15) 0.4970(7) 0.055(4) Uani 1 1 d . U . . .
H28A H -0.270374 0.614612 0.461982 0.083 Uiso 1 1 calc R U . . .
H28B H -0.317201 0.656780 0.511333 0.083 Uiso 1 1 calc R U . . .
H28C H -0.344642 0.552066 0.495088 0.083 Uiso 1 1 calc R U . . .
C29 C 0.0781(13) 0.6776(12) 0.6226(5) 0.037(3) Uani 1 1 d . U . . .
H29 H 0.038409 0.734484 0.624006 0.044 Uiso 1 1 calc R U . . .
C30 C 0.2276(14) 0.7536(12) 0.6766(6) 0.040(3) Uani 1 1 d . U . . .
C31 C 0.1551(16) 0.8065(13) 0.7051(6) 0.045(3) Uani 1 1 d . U . . .
H31 H 0.076735 0.786889 0.706406 0.055 Uiso 1 1 calc R U . . .
C32 C 0.1995(16) 0.8873(12) 0.7312(6) 0.046(3) Uani 1 1 d . U . . .
H32 H 0.150231 0.922346 0.749537 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3155(16) 0.9165(13) 0.7305(6) 0.047(3) Uani 1 1 d . U . . .
H33 H 0.345404 0.971663 0.747313 0.056 Uiso 1 1 calc R U . . .
C34 C 0.3842(16) 0.8629(12) 0.7048(6) 0.043(3) Uani 1 1 d . U . . .
H34 H 0.464377 0.879872 0.705346 0.052 Uiso 1 1 calc R U . . .
C35 C 0.3416(14) 0.7864(11) 0.6784(6) 0.039(3) Uani 1 1 d . U . . .
C36 C 0.3928(15) 0.7379(13) 0.5990(6) 0.042(3) Uani 1 1 d . U . . .
C37 C 0.3638(19) 0.8195(14) 0.5727(6) 0.052(4) Uani 1 1 d . U . . .
H37 H 0.351276 0.874065 0.590935 0.062 Uiso 1 1 calc R U . . .
C38 C 0.354(2) 0.8189(16) 0.5182(7) 0.066(6) Uani 1 1 d . U . . .
H38 H 0.333492 0.873876 0.499124 0.080 Uiso 1 1 calc R U . . .
C39 C 0.372(3) 0.7396(16) 0.4918(8) 0.082(8) Uani 1 1 d . U . . .
H39 H 0.364166 0.740031 0.454807 0.099 Uiso 1 1 calc R U . . .
C40 C 0.4032(19) 0.6603(15) 0.5192(7) 0.054(4) Uani 1 1 d . U . . .
H40 H 0.423295 0.607176 0.501499 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4052(18) 0.6572(13) 0.5721(6) 0.050(4) Uani 1 1 d . U . . .
C42 C 0.5067(13) 0.5206(11) 0.5994(5) 0.037(3) Uani 1 1 d . U . . .
H42 H 0.560394 0.543519 0.578549 0.045 Uiso 1 1 calc R U . . .
N1 N 0.2973(10) 0.2521(9) 0.6966(5) 0.037(3) Uani 1 1 d . U . . .
N2 N 0.0816(11) 0.3076(9) 0.5909(5) 0.038(2) Uani 1 1 d . U . . .
N3 N 0.1865(11) 0.6764(10) 0.6489(5) 0.040(3) Uani 1 1 d . U . . .
N4 N 0.4171(12) 0.5740(9) 0.6035(5) 0.041(3) Uani 1 1 d . U . . .
O1 O 0.3417(9) 0.4151(7) 0.6453(4) 0.037(2) Uani 1 1 d . U . . .
O2 O 0.0678(9) 0.1964(8) 0.6676(4) 0.039(2) Uani 1 1 d . U . . .
O3 O 0.1524(9) 0.4890(7) 0.6180(4) 0.043(2) Uani 1 1 d . U . . .
O4 O 0.4134(11) 0.7323(8) 0.6528(4) 0.042(2) Uani 1 1 d . U . . .
C50 C 0.297(2) 0.3513(16) 0.8628(11) 0.088(7) Uani 1 1 d . U . . .
H50A H 0.348736 0.394147 0.848277 0.131 Uiso 1 1 calc R U . . .
H50B H 0.344612 0.316537 0.891412 0.131 Uiso 1 1 calc R U . . .
H50C H 0.260478 0.308908 0.835517 0.131 Uiso 1 1 calc R U . . .
C51 C 0.2046(17) 0.4030(13) 0.8829(6) 0.048(4) Uani 1 1 d . U . . .
C52 C 0.189(2) 0.5007(16) 0.8692(9) 0.076(6) Uani 1 1 d . U . . .
H52A H 0.256520 0.521639 0.853700 0.114 Uiso 1 1 calc R U . . .
H52B H 0.115796 0.509118 0.844108 0.114 Uiso 1 1 calc R U . . .
H52C H 0.185849 0.536472 0.900815 0.114 Uiso 1 1 calc R U . . .
O5 O 0.1311(18) 0.3636(11) 0.9027(6) 0.086(5) 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 0.0181 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'
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'
Co Co -2.3653 3.6143 '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'
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 N1 88.1(5) . . ?
O1 Co1 N2 115.5(4) . . ?
N1 Co1 N2 112.3(5) . . ?
O1 Co1 O3 70.0(4) . . ?
N1 Co1 O3 157.8(5) . . ?
N2 Co1 O3 81.7(5) . . ?
O1 Co1 Br1 122.2(3) . . ?
N1 Co1 Br1 99.9(4) . . ?
N2 Co1 Br1 113.6(3) . . ?
O3 Co1 Br1 89.2(3) . . ?
O3 Co2 N4 112.0(5) . . ?
O3 Co2 N3 88.8(5) . . ?
N4 Co2 N3 110.0(5) . . ?
O3 Co2 O1 70.9(4) . . ?
N4 Co2 O1 80.9(5) . . ?
N3 Co2 O1 159.5(5) . . ?
O3 Co2 Br2 127.6(3) . . ?
N4 Co2 Br2 111.2(4) . . ?
N3 Co2 Br2 102.8(3) . . ?
O1 Co2 Br2 88.4(3) . . ?
O1 C1 C2 123.0(14) . . ?
O1 C1 C6 121.5(14) . . ?
C2 C1 C6 115.4(14) . . ?
C3 C2 C1 122.1(15) . . ?
C3 C2 C42 118.7(15) . . ?
C1 C2 C42 119.1(14) . . ?
C4 C3 C2 124.9(16) . . ?
C3 C4 C5 116.8(14) . . ?
C3 C4 C7 126.5(15) . . ?
C5 C4 C7 116.2(14) . . ?
C6 C5 C4 119.7(15) . . ?
C5 C6 C1 120.9(14) . . ?
C5 C6 C8 115.1(14) . . ?
C1 C6 C8 123.9(13) . . ?
N1 C8 C6 126.2(14) . . ?
C10 C9 N1 125.8(14) . . ?
C10 C9 C14 114.9(14) . . ?
N1 C9 C14 119.3(13) . . ?
C11 C10 C9 122.4(15) . . ?
C10 C11 C12 122.4(15) . . ?
C11 C12 C13 116.9(14) . . ?
C14 C13 C12 118.0(15) . . ?
C13 C14 O2 119.2(14) . . ?
C13 C14 C9 125.2(14) . . ?
O2 C14 C9 115.3(13) . . ?
C16 C15 O2 124.1(14) . . ?
C16 C15 C20 124.9(15) . . ?
O2 C15 C20 110.7(16) . . ?
C15 C16 C17 115.4(17) . . ?
C18 C17 C16 123(2) . . ?
C19 C18 C17 119.0(19) . . ?
C18 C19 C20 122.0(18) . . ?
C19 C20 C15 115.5(18) . . ?
C19 C20 N2 125.8(15) . . ?
C15 C20 N2 118.6(14) . . ?
N2 C21 C23 128.0(15) . . ?
O3 C22 C23 123.7(15) . . ?
O3 C22 C27 118.9(13) . . ?
C23 C22 C27 117.3(14) . . ?
C22 C23 C21 122.8(15) . . ?
C22 C23 C24 118.2(16) . . ?
C21 C23 C24 119.0(14) . . ?
C25 C24 C23 124.9(15) . . ?
C24 C25 C26 116.0(15) . . ?
C24 C25 C28 120.4(15) . . ?
C26 C25 C28 123.4(16) . . ?
C27 C26 C25 124.1(16) . . ?
C26 C27 C29 118.9(15) . . ?
C26 C27 C22 119.3(14) . . ?
C29 C27 C22 121.7(13) . . ?
N3 C29 C27 131.6(15) . . ?
N3 C30 C35 122.2(14) . . ?
N3 C30 C31 122.4(15) . . ?
C35 C30 C31 115.4(15) . . ?
C32 C31 C30 120.4(16) . . ?
C33 C32 C31 120.7(15) . . ?
C34 C33 C32 117.7(17) . . ?
C35 C34 C33 122.1(17) . . ?
C34 C35 C30 123.7(15) . . ?
C34 C35 O4 121.1(15) . . ?
C30 C35 O4 115.1(14) . . ?
O4 C36 C37 122.3(14) . . ?
O4 C36 C41 116.5(14) . . ?
C37 C36 C41 121.1(15) . . ?
C36 C37 C38 117.6(16) . . ?
C39 C38 C37 121.1(17) . . ?
C40 C39 C38 119.7(18) . . ?
C39 C40 C41 120.4(18) . . ?
C40 C41 C36 119.5(16) . . ?
C40 C41 N4 125.0(15) . . ?
C36 C41 N4 115.5(14) . . ?
N4 C42 C2 128.3(14) . . ?
C8 N1 C9 115.1(13) . . ?
C8 N1 Co1 125.4(11) . . ?
C9 N1 Co1 119.3(9) . . ?
C21 N2 C20 117.4(14) . . ?
C21 N2 Co1 127.3(12) . . ?
C20 N2 Co1 115.0(10) . . ?
C29 N3 C30 117.9(14) . . ?
C29 N3 Co2 121.6(11) . . ?
C30 N3 Co2 120.4(10) . . ?
C42 N4 C41 116.5(14) . . ?
C42 N4 Co2 128.2(11) . . ?
C41 N4 Co2 115.3(11) . . ?
C1 O1 Co1 131.7(10) . . ?
C1 O1 Co2 126.6(10) . . ?
Co1 O1 Co2 99.7(5) . . ?
C15 O2 C14 115.8(13) . . ?
C22 O3 Co2 135.4(11) . . ?
C22 O3 Co1 123.4(10) . . ?
Co2 O3 Co1 98.6(4) . . ?
C36 O4 C35 116.3(11) . . ?
O5 C51 C52 120.1(19) . . ?
O5 C51 C50 120.7(19) . . ?
C52 C51 C50 118.1(19) . . ?
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 1.982(11) . ?
Co1 N1 2.067(12) . ?
Co1 N2 2.091(13) . ?
Co1 O3 2.216(11) . ?
Co1 Br1 2.421(3) . ?
Co2 O3 1.977(11) . ?
Co2 N4 2.079(13) . ?
Co2 N3 2.102(14) . ?
Co2 O1 2.179(11) . ?
Co2 Br2 2.421(3) . ?
C1 O1 1.322(19) . ?
C1 C2 1.41(2) . ?
C1 C6 1.42(2) . ?
C2 C3 1.34(2) . ?
C2 C42 1.49(2) . ?
C3 C4 1.31(2) . ?
C4 C5 1.45(2) . ?
C4 C7 1.50(2) . ?
C5 C6 1.39(2) . ?
C6 C8 1.46(2) . ?
C8 N1 1.315(18) . ?
C9 C10 1.38(2) . ?
C9 N1 1.40(2) . ?
C9 C14 1.43(2) . ?
C10 C11 1.37(2) . ?
C11 C12 1.43(2) . ?
C12 C13 1.43(2) . ?
C13 C14 1.37(2) . ?
C14 O2 1.431(19) . ?
C15 C16 1.33(3) . ?
C15 O2 1.403(19) . ?
C15 C20 1.41(2) . ?
C16 C17 1.41(3) . ?
C17 C18 1.36(3) . ?
C18 C19 1.34(3) . ?
C19 C20 1.40(2) . ?
C20 N2 1.42(2) . ?
C21 N2 1.27(2) . ?
C21 C23 1.44(2) . ?
C22 O3 1.281(18) . ?
C22 C23 1.37(2) . ?
C22 C27 1.52(2) . ?
C23 C24 1.45(2) . ?
C24 C25 1.37(2) . ?
C25 C26 1.39(2) . ?
C25 C28 1.52(2) . ?
C26 C27 1.36(2) . ?
C27 C29 1.42(2) . ?
C29 N3 1.309(19) . ?
C30 N3 1.38(2) . ?
C30 C35 1.39(2) . ?
C30 C31 1.43(2) . ?
C31 C32 1.41(3) . ?
C32 C33 1.40(3) . ?
C33 C34 1.37(2) . ?
C34 C35 1.35(2) . ?
C35 O4 1.392(19) . ?
C36 O4 1.380(17) . ?
C36 C37 1.38(3) . ?
C36 C41 1.39(3) . ?
C37 C38 1.40(2) . ?
C38 C39 1.38(3) . ?
C39 C40 1.37(3) . ?
C40 C41 1.37(2) . ?
C41 N4 1.46(2) . ?
C42 N4 1.31(2) . ?
C50 C51 1.47(3) . ?
C51 O5 1.21(2) . ?
C51 C52 1.47(3) . ?
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 0.500 0.000 0.500 198 65 ' '
2 0.500 0.500 1.000 198 65 ' '
