#------------------------------------------------------------------------------
#$Date: 2020-03-07 04:34:42 +0200 (Sat, 07 Mar 2020) $
#$Revision: 249164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240082.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_7240082
loop_
_publ_author_name
'Li, Ai-Ling'
'Qu, Yun-Hua'
'Fu, Lianshe'
'han, chao'
'Cui, Guang Hua'
_publ_section_title
;
 Multidimensional luminescent cobalt(II)-coordination polymers as sensors
 with extremely high sensitivity and selectivity for detecting of
 acetylacetone, benzaldehyde and Cr2O72--
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00077A
_journal_year                    2020
_chemical_formula_moiety         'C52 H37 Br4 Co N8 O4'
_chemical_formula_sum            'C52 H37 Br4 Co N8 O4'
_chemical_formula_weight         1216.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                104.0240(10)
_cell_angle_beta                 99.077(2)
_cell_angle_gamma                112.104(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0843(7)
_cell_length_b                   13.9824(9)
_cell_length_c                   17.4272(10)
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.38
_cell_volume                     2332.9(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34299
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_min         2.361
_exptl_absorpt_coefficient_mu    3.851
_exptl_absorpt_correction_T_max  0.6031
_exptl_absorpt_correction_T_min  0.4812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.128
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0450
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9634
_reflns_number_total             11596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00077a2.cif
_cod_data_source_block           2_CCDC1
_cod_database_code               7240082
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C37(H37A,H37B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 N8(H8), C10(H10), C1(H1), C3(H3), C18(H18), C21(H21), C12(H12), C23(H23),
 C4(H4), C16(H16), C14(H14), C6(H6), C5(H5), C20(H20), C36(H36), C43(H43),
 C19(H19), C25(H25), C38(H38), C32(H32), C34(H34), C28(H28), C13(H13), C42(H42),
  C40(H40), C33(H33), C26(H26), C27(H27), C41(H41)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 -0.06618(3) 0.37494(3) 0.30370(2) 0.03274(9) Uani 1 1 d . . . . .
Br2 Br 0.23574(3) 0.57653(3) 0.40676(2) 0.03268(9) Uani 1 1 d . . . . .
Br3 Br 0.58445(4) 0.79677(3) 0.98008(2) 0.03924(10) Uani 1 1 d . . . . .
Br4 Br 0.46753(4) 1.09024(3) 0.84506(2) 0.04839(12) Uani 1 1 d . . . . .
Co1 Co 0.53818(3) 0.78596(3) 0.70384(2) 0.02084(10) Uani 1 1 d . . . . .
O3 O 0.36039(18) 0.67536(16) 0.61588(12) 0.0243(4) Uani 1 1 d . . . . .
O4 O 0.2546(2) 0.77893(18) 0.59230(15) 0.0385(5) Uani 1 1 d . . . . .
N5 N 0.5151(2) 0.6462(2) 0.74882(15) 0.0294(5) Uani 1 1 d . . . . .
N2 N 0.9321(2) 0.8461(2) 0.68011(14) 0.0254(5) Uani 1 1 d . . . . .
N4 N 1.4272(2) 1.0976(2) 0.36377(15) 0.0270(5) Uani 1 1 d . . . . .
O1 O 0.4433(3) 0.8334(2) 0.79018(14) 0.0475(6) Uani 1 1 d . . . . .
N1 N 0.7132(2) 0.78384(19) 0.67527(14) 0.0240(5) Uani 1 1 d . . . . .
N3 N 1.4003(2) 1.0659(2) 0.48102(15) 0.0271(5) Uani 1 1 d . . . . .
O2 O 0.6650(3) 0.9257(2) 0.83892(17) 0.0535(7) Uani 1 1 d . . . . .
C50 C 0.1272(2) 0.5891(2) 0.54340(16) 0.0200(5) Uani 1 1 d . . . . .
C52 C -0.0272(3) 0.4476(2) 0.41710(16) 0.0212(5) Uani 1 1 d . . . . .
N6 N 0.3745(3) 0.4856(2) 0.75314(17) 0.0375(6) Uani 1 1 d . . . . .
N7 N 0.0385(3) 0.1648(2) 0.99628(17) 0.0373(6) Uani 1 1 d . . . . .
C51 C 0.0982(2) 0.5344(2) 0.46021(16) 0.0213(5) Uani 1 1 d . . . . .
N8 N -0.0078(3) 0.1193(2) 1.10574(17) 0.0436(7) Uani 1 1 d . . . . .
H8 H -0.008203 0.092444 1.145208 0.052 Uiso 1 1 calc R . . . .
C10 C 1.2448(3) 1.0073(2) 0.63904(16) 0.0230(5) Uani 1 1 d . . . . .
H10 H 1.294935 0.971561 0.655058 0.028 Uiso 1 1 calc R . . . .
C49 C 0.2596(3) 0.6924(2) 0.58879(16) 0.0216(5) Uani 1 1 d . . . . .
C2 C 0.7255(3) 0.7262(2) 0.60277(17) 0.0237(5) Uani 1 1 d . . . . .
C47 C 0.4875(3) 1.0395(2) 0.93509(17) 0.0268(6) Uani 1 1 d . . . . .
C7 C 0.8631(3) 0.7640(2) 0.60465(17) 0.0236(5) Uani 1 1 d . . . . .
C11 C 1.2897(3) 1.0751(2) 0.59358(17) 0.0246(6) Uani 1 1 d . . . . .
C9 C 1.1242(3) 0.9919(2) 0.66130(17) 0.0234(5) Uani 1 1 d . . . . .
C24 C 0.5895(3) 0.5885(3) 0.76516(18) 0.0292(6) Uani 1 1 d . . . . .
C46 C 0.5276(3) 0.9549(2) 0.92696(17) 0.0265(6) Uani 1 1 d . . . . .
C48 C 0.5390(3) 0.9164(2) 0.99309(17) 0.0249(5) Uani 1 1 d . . . . .
C1 C 0.8383(3) 0.8549(2) 0.71871(17) 0.0242(5) Uani 1 1 d . . . . .
H1 H 0.859443 0.905449 0.770326 0.029 Uiso 1 1 calc R . . . .
C22 C 1.3293(3) 0.9903(2) 0.34501(18) 0.0258(6) Uani 1 1 d . . . . .
C8 C 1.0782(3) 0.9151(3) 0.70926(19) 0.0305(6) Uani 1 1 d . . . . .
H8A H 1.125600 0.869013 0.704612 0.037 Uiso 1 1 calc R . . . .
H8B H 1.101939 0.957399 0.766947 0.037 Uiso 1 1 calc R . . . .
C3 C 0.6267(3) 0.6427(2) 0.53360(19) 0.0305(6) Uani 1 1 d . . . . .
H3 H 0.535077 0.616525 0.530944 0.037 Uiso 1 1 calc R . . . .
C35 C 0.1703(3) 0.2740(2) 0.92005(18) 0.0285(6) Uani 1 1 d . . . . .
C29 C 0.5017(3) 0.4867(3) 0.76706(19) 0.0357(7) Uani 1 1 d . . . . .
C18 C 1.2284(3) 0.8677(3) 0.4200(2) 0.0349(7) Uani 1 1 d . . . . .
H18 H 1.219438 0.854070 0.468962 0.042 Uiso 1 1 calc R . . . .
C21 C 1.2577(3) 0.9081(3) 0.2700(2) 0.0343(7) Uani 1 1 d . . . . .
H21 H 1.267096 0.920466 0.220708 0.041 Uiso 1 1 calc R . . . .
C12 C 1.2154(3) 1.1292(3) 0.5698(2) 0.0310(6) Uani 1 1 d . . . . .
H12 H 1.245769 1.175387 0.539627 0.037 Uiso 1 1 calc R . . . .
C23 C 0.3900(3) 0.5822(3) 0.74384(18) 0.0328(7) Uani 1 1 d . . . . .
H23 H 0.318721 0.601532 0.734754 0.039 Uiso 1 1 calc R . . . .
C17 C 1.3136(3) 0.9702(2) 0.41933(18) 0.0251(6) Uani 1 1 d . . . . .
C4 C 0.6709(3) 0.6008(3) 0.4693(2) 0.0359(7) Uani 1 1 d . . . . .
H4 H 0.607584 0.545380 0.422384 0.043 Uiso 1 1 calc R . . . .
C16 C 1.4651(3) 1.1377(2) 0.44417(19) 0.0279(6) Uani 1 1 d . . . . .
H16 H 1.530274 1.208593 0.473436 0.033 Uiso 1 1 calc R . . . .
C15 C 1.4193(3) 1.0881(3) 0.56979(19) 0.0323(7) Uani 1 1 d . . . . .
H15A H 1.488477 1.162023 0.598943 0.039 Uiso 1 1 calc R . . . .
H15B H 1.450974 1.038339 0.586537 0.039 Uiso 1 1 calc R . . . .
C14 C 1.0508(3) 1.0457(3) 0.63697(19) 0.0308(6) Uani 1 1 d . . . . .
H14 H 0.970697 1.036028 0.651262 0.037 Uiso 1 1 calc R . . . .
C6 C 0.9081(3) 0.7226(3) 0.54050(19) 0.0318(7) Uani 1 1 d . . . . .
H6 H 0.999461 0.748844 0.542461 0.038 Uiso 1 1 calc R . . . .
C5 C 0.8081(4) 0.6397(3) 0.4733(2) 0.0348(7) Uani 1 1 d . . . . .
H5 H 0.833450 0.608526 0.428878 0.042 Uiso 1 1 calc R . . . .
C39 C -0.0531(3) 0.2036(3) 1.0161(2) 0.0388(7) Uani 1 1 d . . . . .
C31 C 0.2527(3) 0.3886(3) 0.8383(2) 0.0354(7) Uani 1 1 d . . . . .
C20 C 1.1720(3) 0.8077(3) 0.2711(2) 0.0421(8) Uani 1 1 d . . . . .
H20 H 1.121942 0.751342 0.221486 0.051 Uiso 1 1 calc R . . . .
C36 C 0.1757(3) 0.2873(3) 0.84395(19) 0.0325(7) Uani 1 1 d . . . . .
H36 H 0.127116 0.227469 0.796152 0.039 Uiso 1 1 calc R . . . .
C43 C -0.1729(3) 0.2005(3) 1.1198(2) 0.0455(9) Uani 1 1 d . . . . .
H43 H -0.197619 0.177211 1.163014 0.055 Uiso 1 1 calc R . . . .
C45 C 0.5486(4) 0.9013(3) 0.8461(2) 0.0376(7) Uani 1 1 d . . . . .
C44 C -0.0822(3) 0.1739(3) 1.08502(19) 0.0381(8) Uani 1 1 d . . . . .
C19 C 1.1585(3) 0.7881(3) 0.3451(2) 0.0423(8) Uani 1 1 d . . . . .
H19 H 1.100106 0.718802 0.343282 0.051 Uiso 1 1 calc R . . . .
C25 C 0.7289(3) 0.6168(3) 0.7803(2) 0.0384(7) Uani 1 1 d . . . . .
H25 H 0.789912 0.684044 0.780208 0.046 Uiso 1 1 calc R . . . .
C37 C 0.0841(4) 0.1614(3) 0.9217(2) 0.0378(7) Uani 1 1 d . . . . .
H37A H 0.005527 0.124808 0.874044 0.045 Uiso 1 1 calc R . . . .
H37B H 0.135988 0.118830 0.917992 0.045 Uiso 1 1 calc R . . . .
C38 C 0.0631(3) 0.1172(3) 1.0530(2) 0.0400(8) Uani 1 1 d . . . . .
H38 H 0.124191 0.086312 1.053894 0.048 Uiso 1 1 calc R . . . .
C32 C 0.3241(3) 0.4775(3) 0.9095(2) 0.0429(8) Uani 1 1 d . . . . .
H32 H 0.373369 0.546188 0.906277 0.051 Uiso 1 1 calc R . . . .
C30 C 0.2483(4) 0.3997(3) 0.7537(2) 0.0488(10) Uani 1 1 d . . . . .
H30A H 0.232517 0.330587 0.714854 0.059 Uiso 1 1 calc R . . . .
H30B H 0.173396 0.416457 0.735984 0.059 Uiso 1 1 calc R . . . .
C34 C 0.2435(3) 0.3627(3) 0.9904(2) 0.0378(7) Uani 1 1 d . . . . .
H34 H 0.240688 0.355117 1.041745 0.045 Uiso 1 1 calc R . . . .
C28 C 0.5457(5) 0.4100(3) 0.7810(3) 0.0528(10) Uani 1 1 d . . . . .
H28 H 0.485290 0.342037 0.780257 0.063 Uiso 1 1 calc R . . . .
C13 C 1.0958(3) 1.1140(3) 0.5914(2) 0.0355(7) Uani 1 1 d . . . . .
H13 H 1.045664 1.149783 0.575285 0.043 Uiso 1 1 calc R . . . .
C42 C -0.2261(4) 0.2618(4) 1.0896(3) 0.0559(11) Uani 1 1 d . . . . .
H42 H -0.285245 0.282304 1.114149 0.067 Uiso 1 1 calc R . . . .
C40 C -0.1092(4) 0.2630(4) 0.9835(3) 0.0536(10) Uani 1 1 d . . . . .
H40 H -0.090670 0.280932 0.937302 0.064 Uiso 1 1 calc R . . . .
C33 C 0.3221(4) 0.4641(3) 0.9845(2) 0.0448(8) Uani 1 1 d . . . . .
H33 H 0.373805 0.523385 1.032207 0.054 Uiso 1 1 calc R . . . .
C26 C 0.7714(4) 0.5406(4) 0.7954(2) 0.0526(10) Uani 1 1 d . . . . .
H26 H 0.863265 0.557520 0.805762 0.063 Uiso 1 1 calc R . . . .
C27 C 0.6816(5) 0.4389(4) 0.7958(3) 0.0606(12) Uani 1 1 d . . . . .
H27 H 0.714858 0.390042 0.806248 0.073 Uiso 1 1 calc R . . . .
C41 C -0.1943(5) 0.2948(4) 1.0226(3) 0.0632(12) Uani 1 1 d . . . . .
H41 H -0.230399 0.338131 1.004276 0.076 Uiso 1 1 calc R . . . .
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'
Br Br -0.2901 2.4595 '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
O3 Co1 N5 84.01(9) . . ?
O3 Co1 N4 91.88(8) . 2_776 ?
O3 Co1 O1 94.77(9) . . ?
O3 Co1 N1 114.66(9) . . ?
N4 Co1 N5 166.65(10) 2_776 . ?
O1 Co1 N5 87.29(10) . . ?
O1 Co1 N4 105.74(10) . 2_776 ?
N1 Co1 N5 88.70(9) . . ?
N1 Co1 N4 81.47(9) . 2_776 ?
N1 Co1 O1 149.69(10) . . ?
C49 O3 Co1 127.14(18) . . ?
C24 N5 Co1 138.29(19) . . ?
C23 N5 Co1 114.9(2) . . ?
C23 N5 C24 104.9(3) . . ?
C7 N2 C8 126.0(2) . . ?
C1 N2 C7 107.1(2) . . ?
C1 N2 C8 126.7(3) . . ?
C22 N4 Co1 132.60(19) . 2_776 ?
C16 N4 Co1 117.4(2) . 2_776 ?
C16 N4 C22 105.0(2) . . ?
C45 O1 Co1 97.3(2) . . ?
C2 N1 Co1 128.62(18) . . ?
C1 N1 Co1 124.86(19) . . ?
C1 N1 C2 105.4(2) . . ?
C17 N3 C15 127.0(2) . . ?
C16 N3 C17 106.9(2) . . ?
C16 N3 C15 126.1(3) . . ?
C52 C50 C49 121.0(2) 2_566 . ?
C51 C50 C52 117.8(2) . 2_566 ?
C51 C50 C49 121.1(2) . . ?
C50 C52 Br1 118.2(2) 2_566 . ?
C51 C52 Br1 120.78(19) . . ?
C51 C52 C50 121.1(2) . 2_566 ?
C29 N6 C30 127.0(3) . . ?
C23 N6 C29 106.9(3) . . ?
C23 N6 C30 126.0(3) . . ?
C39 N7 C37 125.7(3) . . ?
C38 N7 C39 106.7(3) . . ?
C38 N7 C37 127.0(3) . . ?
C50 C51 Br2 118.61(19) . . ?
C50 C51 C52 121.2(2) . . ?
C52 C51 Br2 120.2(2) . . ?
C44 N8 H8 127.2 . . ?
C38 N8 H8 127.2 . . ?
C38 N8 C44 105.6(3) . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
O3 C49 C50 115.1(2) . . ?
O4 C49 O3 129.1(2) . . ?
O4 C49 C50 115.8(2) . . ?
N1 C2 C7 109.5(2) . . ?
N1 C2 C3 130.6(2) . . ?
C3 C2 C7 119.9(3) . . ?
C46 C47 Br4 118.4(2) . . ?
C48 C47 Br4 121.0(2) 2_677 . ?
C48 C47 C46 120.7(2) 2_677 . ?
N2 C7 C2 105.1(2) . . ?
C6 C7 N2 131.7(3) . . ?
C6 C7 C2 123.2(3) . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 C15 118.9(2) . . ?
C12 C11 C15 121.2(2) . . ?
C10 C9 C8 118.5(2) . . ?
C14 C9 C10 119.0(2) . . ?
C14 C9 C8 122.6(2) . . ?
N5 C24 C29 109.2(3) . . ?
N5 C24 C25 131.5(3) . . ?
C29 C24 C25 119.3(3) . . ?
C47 C46 C45 120.9(2) . . ?
C48 C46 C47 117.9(2) . . ?
C48 C46 C45 121.1(3) . . ?
C47 C48 Br3 120.6(2) 2_677 . ?
C47 C48 C46 121.5(3) 2_677 . ?
C46 C48 Br3 117.9(2) . . ?
N2 C1 H1 123.6 . . ?
N1 C1 N2 112.9(3) . . ?
N1 C1 H1 123.6 . . ?
N4 C22 C17 108.8(3) . . ?
C21 C22 N4 130.7(3) . . ?
C21 C22 C17 120.5(3) . . ?
N2 C8 C9 112.3(2) . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 H3 121.4 . . ?
C36 C35 C37 118.2(3) . . ?
C34 C35 C36 119.1(3) . . ?
C34 C35 C37 122.7(3) . . ?
N6 C29 C24 105.3(3) . . ?
N6 C29 C28 131.9(3) . . ?
C28 C29 C24 122.8(3) . . ?
C17 C18 H18 121.7 . . ?
C19 C18 H18 121.7 . . ?
C19 C18 C17 116.7(3) . . ?
C22 C21 H21 121.2 . . ?
C20 C21 C22 117.5(3) . . ?
C20 C21 H21 121.2 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
N5 C23 N6 113.6(3) . . ?
N5 C23 H23 123.2 . . ?
N6 C23 H23 123.2 . . ?
N3 C17 C22 105.7(2) . . ?
N3 C17 C18 132.6(3) . . ?
C18 C17 C22 121.7(3) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
N4 C16 N3 113.7(3) . . ?
N4 C16 H16 123.1 . . ?
N3 C16 H16 123.1 . . ?
N3 C15 C11 112.1(2) . . ?
N3 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
C11 C15 H15A 109.2 . . ?
C11 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C9 C14 H14 119.7 . . ?
C9 C14 C13 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C7 C6 H6 122.3 . . ?
C5 C6 C7 115.5(3) . . ?
C5 C6 H6 122.3 . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 H5 118.7 . . ?
N7 C39 C44 105.3(3) . . ?
N7 C39 C40 132.5(3) . . ?
C40 C39 C44 122.2(3) . . ?
C36 C31 C30 118.6(3) . . ?
C32 C31 C36 119.4(3) . . ?
C32 C31 C30 121.9(3) . . ?
C21 C20 H20 119.2 . . ?
C21 C20 C19 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C35 C36 H36 119.5 . . ?
C31 C36 C35 120.9(3) . . ?
C31 C36 H36 119.5 . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C42 C43 C44 118.6(3) . . ?
O1 C45 C46 116.1(3) . . ?
O2 C45 O1 124.0(3) . . ?
O2 C45 C46 119.9(3) . . ?
N8 C44 C39 109.3(3) . . ?
C43 C44 N8 130.9(3) . . ?
C43 C44 C39 119.8(4) . . ?
C18 C19 C20 122.1(3) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C24 C25 H25 121.4 . . ?
C26 C25 C24 117.2(3) . . ?
C26 C25 H25 121.4 . . ?
N7 C37 C35 112.8(3) . . ?
N7 C37 H37A 109.0 . . ?
N7 C37 H37B 109.0 . . ?
C35 C37 H37A 109.0 . . ?
C35 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
N7 C38 H38 123.5 . . ?
N8 C38 N7 113.1(3) . . ?
N8 C38 H38 123.5 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
N6 C30 C31 111.9(3) . . ?
N6 C30 H30A 109.2 . . ?
N6 C30 H30B 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C29 C28 H28 121.5 . . ?
C27 C28 C29 117.1(4) . . ?
C27 C28 H28 121.5 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C43 C42 H42 119.0 . . ?
C43 C42 C41 121.9(4) . . ?
C41 C42 H42 119.0 . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117.2(4) . . ?
C41 C40 H40 121.4 . . ?
C32 C33 C34 120.9(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.4(4) . . ?
C27 C26 H26 118.8 . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C40 C41 H41 119.9 . . ?
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
Br1 C52 1.885(3) . ?
Br2 C51 1.892(2) . ?
Br3 C48 1.895(3) . ?
Br4 C47 1.887(3) . ?
Co1 O3 2.0565(19) . ?
Co1 N5 2.220(2) . ?
Co1 N4 2.188(2) 2_776 ?
Co1 O1 2.086(2) . ?
Co1 N1 2.086(2) . ?
O3 C49 1.270(3) . ?
O4 C49 1.220(3) . ?
N5 C24 1.396(4) . ?
N5 C23 1.312(4) . ?
N2 C7 1.386(4) . ?
N2 C1 1.351(3) . ?
N2 C8 1.462(3) . ?
N4 C22 1.400(4) . ?
N4 C16 1.308(4) . ?
O1 C45 1.254(5) . ?
N1 C2 1.382(4) . ?
N1 C1 1.323(3) . ?
N3 C17 1.371(4) . ?
N3 C16 1.361(3) . ?
N3 C15 1.466(4) . ?
O2 C45 1.240(4) . ?
C50 C52 1.396(3) 2_566 ?
C50 C51 1.386(4) . ?
C50 C49 1.533(3) . ?
C52 C51 1.388(4) . ?
N6 C29 1.385(4) . ?
N6 C23 1.348(4) . ?
N6 C30 1.465(4) . ?
N7 C39 1.371(5) . ?
N7 C37 1.463(4) . ?
N7 C38 1.367(4) . ?
N8 H8 0.8600 . ?
N8 C44 1.380(5) . ?
N8 C38 1.302(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C10 C9 1.404(4) . ?
C2 C7 1.406(4) . ?
C2 C3 1.398(4) . ?
C47 C46 1.397(4) . ?
C47 C48 1.382(4) 2_677 ?
C7 C6 1.383(4) . ?
C11 C12 1.390(4) . ?
C11 C15 1.516(4) . ?
C9 C8 1.506(4) . ?
C9 C14 1.383(4) . ?
C24 C29 1.402(4) . ?
C24 C25 1.405(4) . ?
C46 C48 1.393(4) . ?
C46 C45 1.525(4) . ?
C1 H1 0.9300 . ?
C22 C21 1.385(4) . ?
C22 C17 1.414(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.381(5) . ?
C35 C36 1.390(4) . ?
C35 C37 1.514(4) . ?
C35 C34 1.375(4) . ?
C29 C28 1.388(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(4) . ?
C18 C19 1.368(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.375(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(4) . ?
C23 H23 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.393(5) . ?
C16 H16 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C13 1.387(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.382(5) . ?
C5 H5 0.9300 . ?
C39 C44 1.408(4) . ?
C39 C40 1.379(5) . ?
C31 C36 1.389(4) . ?
C31 C32 1.382(5) . ?
C31 C30 1.515(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.402(5) . ?
C36 H36 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.371(5) . ?
C43 C42 1.364(6) . ?
C19 H19 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.378(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.367(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C34 H34 0.9300 . ?
C34 C33 1.397(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.367(6) . ?
C13 H13 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.404(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(6) . ?
C33 H33 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.398(6) . ?
C27 H27 0.9300 . ?
C41 H41 0.9300 . ?
