#------------------------------------------------------------------------------
#$Date: 2021-12-09 10:50:21 +0100 (jue 09 de dic de 2021) $
#$Revision: 271294 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/56/1565619.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_1565619
loop_
_publ_author_name
'Dasgupta, Sanchari'
'Paul, Sanchita'
'Samanta, Debabrata'
'Hansda, Sili'
'Zangrando, Ennio'
'Das, Debasis'
_publ_section_title
;
 Catalytic promiscuity of two novel cobalt(III) complexes derived from
 redox non-innocent Schiff base ligands: Unraveling the role of methyl
 groups in the ligand backbone on catalytic efficiency
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119336
_journal_paper_doi               10.1016/j.ica.2019.119336
_journal_volume                  501
_journal_year                    2020
_chemical_formula_moiety
'C20 H21 Br2 Co N2 O6, C20 H20.05 Br2 Cl0.95 Co N2 O6, O'
_chemical_formula_sum            'C40 H41.05 Br4 Cl0.95 Co2 N4 O13'
_chemical_formula_weight         1256.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 109.87(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.249(5)
_cell_length_b                   30.222(6)
_cell_length_c                   14.769(3)
_cell_measurement_reflns_used    3997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.08
_cell_volume                     9759(4)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.03 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2014, (Burla et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22405
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.818
_diffrn_reflns_theta_min         1.327
_exptl_absorpt_coefficient_mu    3.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       block
_exptl_crystal_F_000             4991
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.501
_refine_diff_density_min         -2.084
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.00092(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         11357
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1472P)²+110.5240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2184
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9397
_reflns_number_total             11357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-501-119336.cif
_cod_data_source_block           2
_cod_original_cell_volume        9760(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565619
_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_min   0.701
_shelx_estimated_absorpt_t_max   0.927
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
Co1 Co 0.19543(3) 0.57094(2) 0.36539(5) 0.02969(18) Uani 1 1 d . . . . .
Br1 Br 0.16299(3) 0.76885(2) 0.62498(5) 0.04834(19) Uani 1 1 d . . . . .
Br2 Br -0.01767(4) 0.58425(3) -0.12672(6) 0.0618(2) Uani 1 1 d . . . . .
N1 N 0.2610(2) 0.60972(16) 0.4233(3) 0.0339(9) Uani 1 1 d . . . . .
N2 N 0.1324(2) 0.52888(16) 0.3119(3) 0.0350(10) Uani 1 1 d . . . . .
O1 O 0.13473(17) 0.61405(12) 0.3564(3) 0.0324(7) Uani 1 1 d . . . . .
O2 O 0.03845(18) 0.65103(13) 0.3695(3) 0.0376(9) Uani 1 1 d . . . . .
O3 O 0.25667(18) 0.52673(14) 0.3775(3) 0.0355(8) Uani 1 1 d D . . . .
H3A H 0.261(4) 0.510(2) 0.329(4) 0.053 Uiso 1 1 d D U . . .
O4 O 0.19866(19) 0.58730(16) 0.2442(3) 0.0408(9) Uani 1 1 d . . . . .
O5 O 0.1992(3) 0.6336(2) 0.0885(4) 0.0631(14) Uani 1 1 d . . . . .
O6 O 0.19323(16) 0.55147(13) 0.4867(3) 0.0323(8) Uani 1 1 d . . . . .
C1 C 0.1453(2) 0.64789(17) 0.4159(4) 0.0316(10) Uani 1 1 d . . . . .
C2 C 0.0926(2) 0.66918(18) 0.4247(4) 0.0331(10) Uani 1 1 d . . . . .
C3 C 0.0979(3) 0.70478(18) 0.4866(4) 0.0362(11) Uani 1 1 d . . . . .
H3 H 0.0626 0.7179 0.4939 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1563(3) 0.72098(19) 0.5381(4) 0.0385(12) Uani 1 1 d . . . . .
C5 C 0.2077(3) 0.70234(19) 0.5306(5) 0.0388(12) Uani 1 1 d . . . . .
H5 H 0.2468 0.7139 0.5665 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2025(2) 0.66548(17) 0.4690(4) 0.0331(10) Uani 1 1 d . . . . .
C7 C 0.2586(3) 0.64642(19) 0.4659(4) 0.0358(11) Uani 1 1 d . . . . .
H7 H 0.2958 0.6618 0.4970 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3185(3) 0.5914(2) 0.4188(4) 0.0389(12) Uani 1 1 d . . . . .
H8A H 0.3541 0.6052 0.4682 0.047 Uiso 1 1 calc R U . . .
H8B H 0.3219 0.5964 0.3546 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3149(3) 0.5424(2) 0.4383(4) 0.0374(12) Uani 1 1 d . . . . .
H9A H 0.3480 0.5263 0.4243 0.045 Uiso 1 1 calc R U . . .
H9B H 0.3196 0.5375 0.5067 0.045 Uiso 1 1 calc R U . . .
C10 C -0.0162(3) 0.6710(2) 0.3734(6) 0.0480(15) Uani 1 1 d . . . . .
H10A H -0.0517 0.6550 0.3308 0.072 Uiso 1 1 calc R U . . .
H10B H -0.0164 0.6699 0.4396 0.072 Uiso 1 1 calc R U . . .
H10C H -0.0179 0.7019 0.3525 0.072 Uiso 1 1 calc R U . . .
C11 C 0.1504(3) 0.5844(2) 0.1644(4) 0.0425(14) Uani 1 1 d . . . . .
C12 C 0.1503(3) 0.6095(3) 0.0838(5) 0.0492(16) Uani 1 1 d . . . . .
C13 C 0.1006(4) 0.6085(3) -0.0022(5) 0.0540(18) Uani 1 1 d . . . . .
H13 H 0.1010 0.6261 -0.0552 0.065 Uiso 1 1 calc R U . . .
C14 C 0.0513(3) 0.5823(3) -0.0100(5) 0.0523(16) Uani 1 1 d . . . . .
C15 C 0.0496(3) 0.5555(2) 0.0626(5) 0.0471(14) Uani 1 1 d . . . . .
H15 H 0.0156 0.5366 0.0548 0.057 Uiso 1 1 calc R U . . .
C16 C 0.0996(3) 0.5562(2) 0.1506(5) 0.0432(13) Uani 1 1 d . . . . .
C17 C 0.0956(3) 0.5276(2) 0.2261(5) 0.0407(13) Uani 1 1 d . . . . .
H17 H 0.0634 0.5066 0.2107 0.049 Uiso 1 1 calc R U . . .
C18 C 0.1257(3) 0.4996(2) 0.3876(5) 0.0413(13) Uani 1 1 d . . . . .
H18A H 0.1552 0.4748 0.4002 0.050 Uiso 1 1 calc R U . . .
H18B H 0.0838 0.4872 0.3679 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1382(3) 0.5279(2) 0.4756(4) 0.0371(11) Uani 1 1 d . . . . .
H19A H 0.1040 0.5487 0.4676 0.044 Uiso 1 1 calc R U . . .
H19B H 0.1431 0.5092 0.5329 0.044 Uiso 1 1 calc R U . . .
C20 C 0.2099(5) 0.6673(4) 0.1466(7) 0.076(3) Uani 1 1 d . . . . .
H20A H 0.2466 0.6828 0.1450 0.113 Uiso 1 1 calc R U . . .
H20B H 0.1749 0.6875 0.1265 0.113 Uiso 1 1 calc R U . . .
H20C H 0.2165 0.6569 0.2123 0.113 Uiso 1 1 calc R U . . .
Co2 Co 0.30129(3) 0.56658(2) -0.24204(5) 0.02889(18) Uani 1 1 d . . . A 1
Br3 Br 0.50569(3) 0.69047(3) -0.43512(6) 0.0628(2) Uani 1 1 d . . . A 1
Br4 Br 0.40181(3) 0.64958(2) 0.24845(5) 0.04846(19) Uani 1 1 d . . . A 1
N3 N 0.3548(2) 0.53998(15) -0.2981(3) 0.0318(9) Uani 1 1 d . . . A 1
N4 N 0.2453(2) 0.58770(15) -0.1840(3) 0.0323(9) Uani 1 1 d . . . A 1
O7 O 0.33809(18) 0.62304(13) -0.2318(3) 0.0344(8) Uani 1 1 d . . . A 1
O8 O 0.3441(2) 0.70684(14) -0.2598(4) 0.0446(10) Uani 1 1 d . . . A 1
O9 O 0.25989(17) 0.51054(13) -0.2632(3) 0.0315(7) Uani 1 1 d . . . A 1
O10 O 0.35862(17) 0.54955(13) -0.1217(3) 0.0330(8) Uani 1 1 d . . . A 1
O11 O 0.4662(3) 0.5461(2) 0.0139(5) 0.090(2) Uani 1 1 d . U . A 1
C40 C 0.5227(5) 0.5416(4) 0.0933(10) 0.122(5) Uani 1 1 d . U . A 1
H40A H 0.5511 0.5232 0.0737 0.182 Uiso 1 1 calc R U . A 1
H40B H 0.5408 0.5709 0.1124 0.182 Uiso 1 1 calc R U . A 1
H40C H 0.5147 0.5277 0.1477 0.182 Uiso 1 1 calc R U . A 1
O12 O 0.24184(18) 0.58791(13) -0.3606(3) 0.0339(8) Uani 1 1 d D . . A 1
H12A H 0.232(4) 0.575(2) -0.420(3) 0.051 Uiso 1 1 d D U . B 1
C21 C 0.3736(2) 0.63475(18) -0.2797(4) 0.0340(11) Uani 1 1 d . . . A 1
C22 C 0.3794(3) 0.6808(2) -0.2936(5) 0.0402(12) Uani 1 1 d . . . A 1
C23 C 0.4187(3) 0.6966(2) -0.3394(5) 0.0468(14) Uani 1 1 d . . . A 1
H23 H 0.4223 0.7276 -0.3476 0.056 Uiso 1 1 calc R U . A 1
C24 C 0.4525(3) 0.6673(2) -0.3729(5) 0.0447(14) Uani 1 1 d . . . A 1
C25 C 0.4467(3) 0.6228(2) -0.3650(4) 0.0388(12) Uani 1 1 d . . . A 1
H25 H 0.4699 0.6031 -0.3893 0.047 Uiso 0.050(8) 1 calc R U P C 1
C26 C 0.4062(2) 0.60558(19) -0.3206(4) 0.0339(11) Uani 1 1 d . . . A 1
C27 C 0.3967(2) 0.55903(19) -0.3217(4) 0.0326(10) Uani 1 1 d . . . A 1
H27 H 0.4235 0.5408 -0.3415 0.039 Uiso 1 1 calc R U . A 1
C28 C 0.3477(2) 0.49143(17) -0.3030(4) 0.0333(10) Uani 1 1 d . . . A 1
H28A H 0.3715 0.4777 -0.2406 0.040 Uiso 1 1 calc R U . A 1
H28B H 0.3619 0.4790 -0.3538 0.040 Uiso 1 1 calc R U . A 1
C29 C 0.2795(2) 0.48333(18) -0.3267(4) 0.0318(10) Uani 1 1 d . . . A 1
H29A H 0.2569 0.4912 -0.3946 0.038 Uiso 1 1 calc R U . A 1
H29B H 0.2718 0.4518 -0.3171 0.038 Uiso 1 1 calc R U . A 1
C30 C 0.3472(4) 0.7535(2) -0.2718(6) 0.0541(17) Uani 1 1 d . . . A 1
H30A H 0.3195 0.7684 -0.2442 0.081 Uiso 1 1 calc R U . A 1
H30B H 0.3892 0.7638 -0.2389 0.081 Uiso 1 1 calc R U . A 1
H30C H 0.3351 0.7605 -0.3406 0.081 Uiso 1 1 calc R U . A 1
C31 C 0.3653(2) 0.57186(17) -0.0429(4) 0.0311(10) Uani 1 1 d . . . A 1
C32 C 0.4232(3) 0.5710(2) 0.0326(5) 0.0470(15) Uani 1 1 d . . . A 1
C33 C 0.4344(3) 0.5949(2) 0.1164(5) 0.0442(14) Uani 1 1 d . . . A 1
H33 H 0.4742 0.5957 0.1635 0.053 Uiso 1 1 calc R U . A 1
C34 C 0.3858(3) 0.6182(2) 0.1306(4) 0.0383(12) Uani 1 1 d . . . A 1
C35 C 0.3292(3) 0.6180(2) 0.0637(4) 0.0386(12) Uani 1 1 d . . . A 1
H35 H 0.2965 0.6326 0.0761 0.046 Uiso 1 1 calc R U . A 1
C36 C 0.3188(2) 0.59579(19) -0.0249(4) 0.0339(11) Uani 1 1 d . . . A 1
C37 C 0.2582(3) 0.5984(2) -0.0954(4) 0.0364(11) Uani 1 1 d . . . A 1
H37 H 0.2259 0.6087 -0.0749 0.044 Uiso 1 1 calc R U . A 1
C38 C 0.1848(3) 0.5936(2) -0.2539(4) 0.0380(12) Uani 1 1 d . . . A 1
H38A H 0.1602 0.6137 -0.2288 0.046 Uiso 1 1 calc R U . A 1
H38B H 0.1633 0.5649 -0.2704 0.046 Uiso 1 1 calc R U . A 1
C39 C 0.1955(3) 0.6134(2) -0.3405(4) 0.0406(12) Uani 1 1 d . . . A 1
H39A H 0.1571 0.6129 -0.3967 0.049 Uiso 1 1 calc R U . A 1
H39B H 0.2089 0.6446 -0.3273 0.049 Uiso 1 1 calc R U . A 1
O1W O 0.0000 0.5732(2) 0.2500 0.0402(12) Uani 1 2 d S T P D 1
O2W O 0.2934(12) 0.7002(8) -0.1113(18) 0.055(5) Uiso 0.25 1 d . . P E 1
O3W O 0.2662(12) 0.6965(8) -0.1382(19) 0.059(6) Uiso 0.25 1 d . . P F 2
Cl1 Cl 0.48960(6) 0.58765(5) -0.41380(11) 0.0367(5) Uani 0.950(8) 1 d . . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2350 2.4064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3512 0.9493 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1460 0.1544 '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
N1 Co1 O4 88.9(2) . .
N1 Co1 N2 176.3(2) . .
O4 Co1 N2 93.1(2) . .
N1 Co1 O1 94.17(18) . .
O4 Co1 O1 91.27(18) . .
N2 Co1 O1 88.87(18) . .
N1 Co1 O6 92.38(18) . .
O4 Co1 O6 177.12(19) . .
N2 Co1 O6 85.47(19) . .
O1 Co1 O6 91.22(17) . .
N1 Co1 O3 86.00(19) . .
O4 Co1 O3 90.20(18) . .
N2 Co1 O3 90.90(19) . .
O1 Co1 O3 178.52(17) . .
O6 Co1 O3 87.31(17) . .
C7 N1 C8 122.6(5) . .
C7 N1 Co1 126.6(4) . .
C8 N1 Co1 110.8(4) . .
C17 N2 C18 122.1(5) . .
C17 N2 Co1 126.9(5) . .
C18 N2 Co1 110.6(4) . .
C1 O1 Co1 121.5(3) . .
C2 O2 C10 117.4(5) . .
C9 O3 Co1 110.1(3) . .
C9 O3 H3A 110(5) . .
Co1 O3 H3A 126(5) . .
C11 O4 Co1 122.2(4) . .
C20 O5 C12 115.7(7) . .
C19 O6 Co1 110.9(3) . .
O1 C1 C6 126.5(5) . .
O1 C1 C2 116.1(5) . .
C6 C1 C2 117.4(5) . .
O2 C2 C3 124.3(5) . .
O2 C2 C1 114.3(5) . .
C3 C2 C1 121.4(5) . .
C2 C3 C4 118.8(5) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 121.9(5) . .
C5 C4 Br1 119.8(5) . .
C3 C4 Br1 118.3(4) . .
C4 C5 C6 119.6(5) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C1 C6 C5 120.9(5) . .
C1 C6 C7 122.0(5) . .
C5 C6 C7 117.1(5) . .
N1 C7 C6 123.4(5) . .
N1 C7 H7 118.3 . .
C6 C7 H7 118.3 . .
N1 C8 C9 104.4(4) . .
N1 C8 H8A 110.9 . .
C9 C8 H8A 110.9 . .
N1 C8 H8B 110.9 . .
C9 C8 H8B 110.9 . .
H8A C8 H8B 108.9 . .
O3 C9 C8 107.9(5) . .
O3 C9 H9A 110.1 . .
C8 C9 H9A 110.1 . .
O3 C9 H9B 110.1 . .
C8 C9 H9B 110.1 . .
H9A C9 H9B 108.4 . .
O2 C10 H10A 109.5 . .
O2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O4 C11 C12 118.2(6) . .
O4 C11 C16 125.5(6) . .
C12 C11 C16 116.2(6) . .
O5 C12 C13 119.1(6) . .
O5 C12 C11 119.6(7) . .
C13 C12 C11 121.2(7) . .
C14 C13 C12 120.0(7) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 122.0(7) . .
C13 C14 Br2 118.7(6) . .
C15 C14 Br2 119.3(6) . .
C14 C15 C16 118.7(7) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
C11 C16 C15 121.7(6) . .
C11 C16 C17 121.4(6) . .
C15 C16 C17 116.9(6) . .
N2 C17 C16 124.0(6) . .
N2 C17 H17 118.0 . .
C16 C17 H17 118.0 . .
N2 C18 C19 106.0(5) . .
N2 C18 H18A 110.5 . .
C19 C18 H18A 110.5 . .
N2 C18 H18B 110.5 . .
C19 C18 H18B 110.5 . .
H18A C18 H18B 108.7 . .
O6 C19 C18 106.7(4) . .
O6 C19 H19A 110.4 . .
C18 C19 H19A 110.4 . .
O6 C19 H19B 110.4 . .
C18 C19 H19B 110.4 . .
H19A C19 H19B 108.6 . .
O5 C20 H20A 109.5 . .
O5 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O5 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O7 Co2 N3 94.12(18) . .
O7 Co2 N4 91.24(18) . .
N3 Co2 N4 174.5(2) . .
O7 Co2 O10 90.87(17) . .
N3 Co2 O10 86.42(18) . .
N4 Co2 O10 92.27(19) . .
O7 Co2 O9 175.23(17) . .
N3 Co2 O9 85.49(17) . .
N4 Co2 O9 89.26(18) . .
O10 Co2 O9 93.84(17) . .
O7 Co2 O12 86.35(18) . .
N3 Co2 O12 96.84(18) . .
N4 Co2 O12 84.72(18) . .
O10 Co2 O12 175.85(16) . .
O9 Co2 O12 88.98(17) . .
C27 N3 C28 121.1(5) . .
C27 N3 Co2 127.1(4) . .
C28 N3 Co2 111.5(3) . .
C37 N4 C38 122.1(5) . .
C37 N4 Co2 126.1(4) . .
C38 N4 Co2 111.7(4) . .
C21 O7 Co2 123.6(4) . .
C22 O8 C30 117.9(5) . .
C29 O9 Co2 111.1(3) . .
C31 O10 Co2 121.8(3) . .
C32 O11 C40 114.8(6) . .
O11 C40 H40A 109.5 . .
O11 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O11 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 O12 Co2 110.3(3) . .
C39 O12 H12A 117(5) . .
Co2 O12 H12A 127(5) . .
O7 C21 C22 116.9(5) . .
O7 C21 C26 126.0(5) . .
C22 C21 C26 117.1(5) . .
O8 C22 C23 124.2(6) . .
O8 C22 C21 114.8(5) . .
C23 C22 C21 121.1(6) . .
C24 C23 C22 120.1(6) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C25 C24 C23 121.1(6) . .
C25 C24 Br3 120.2(5) . .
C23 C24 Br3 118.6(5) . .
C24 C25 C26 120.2(6) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C25 C26 C21 120.2(5) . .
C25 C26 C27 118.8(5) . .
C21 C26 C27 121.0(5) . .
N3 C27 C26 124.8(5) . .
N3 C27 H27 117.6 . .
C26 C27 H27 117.6 . .
N3 C28 C29 105.1(4) . .
N3 C28 H28A 110.7 . .
C29 C28 H28A 110.7 . .
N3 C28 H28B 110.7 . .
C29 C28 H28B 110.7 . .
H28A C28 H28B 108.8 . .
O9 C29 C28 107.2(4) . .
O9 C29 H29A 110.3 . .
C28 C29 H29A 110.3 . .
O9 C29 H29B 110.3 . .
C28 C29 H29B 110.3 . .
H29A C29 H29B 108.5 . .
O8 C30 H30A 109.5 . .
O8 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O8 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O10 C31 C36 124.7(5) . .
O10 C31 C32 118.7(5) . .
C36 C31 C32 116.6(5) . .
O11 C32 C33 123.2(6) . .
O11 C32 C31 114.7(6) . .
C33 C32 C31 122.0(6) . .
C32 C33 C34 118.7(6) . .
C32 C33 H33 120.7 . .
C34 C33 H33 120.7 . .
C35 C34 C33 121.5(6) . .
C35 C34 Br4 120.6(4) . .
C33 C34 Br4 117.9(5) . .
C34 C35 C36 119.6(5) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C31 C36 C35 121.4(5) . .
C31 C36 C37 121.4(5) . .
C35 C36 C37 117.2(5) . .
N4 C37 C36 123.6(5) . .
N4 C37 H37 118.2 . .
C36 C37 H37 118.2 . .
N4 C38 C39 104.7(5) . .
N4 C38 H38A 110.8 . .
C39 C38 H38A 110.8 . .
N4 C38 H38B 110.8 . .
C39 C38 H38B 110.8 . .
H38A C38 H38B 108.9 . .
O12 C39 C38 108.2(5) . .
O12 C39 H39A 110.1 . .
C38 C39 H39A 110.1 . .
O12 C39 H39B 110.1 . .
C38 C39 H39B 110.1 . .
H39A C39 H39B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.882(5) .
Co1 O4 1.883(4) .
Co1 N2 1.897(5) .
Co1 O1 1.892(4) .
Co1 O6 1.902(4) .
Co1 O3 1.916(4) .
Br1 C4 1.905(6) .
Br2 C14 1.915(8) .
N1 C7 1.286(8) .
N1 C8 1.468(7) .
N2 C17 1.265(8) .
N2 C18 1.475(8) .
O1 C1 1.316(7) .
O2 C2 1.360(7) .
O2 C10 1.424(7) .
O3 C9 1.427(7) .
O3 H3A 0.91(2) .
O4 C11 1.325(8) .
O5 C20 1.299(12) .
O5 C12 1.331(9) .
O6 C19 1.425(6) .
C1 C6 1.400(7) .
C1 C2 1.428(7) .
C2 C3 1.390(8) .
C3 C4 1.400(8) .
C3 H3 0.9500 .
C4 C5 1.358(9) .
C5 C6 1.418(8) .
C5 H5 0.9500 .
C6 C7 1.439(8) .
C7 H7 0.9500 .
C8 C9 1.517(9) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.410(9) .
C11 C16 1.415(10) .
C12 C13 1.398(10) .
C13 C14 1.364(12) .
C13 H13 0.9500 .
C14 C15 1.356(11) .
C15 C16 1.418(10) .
C15 H15 0.9500 .
C16 C17 1.438(10) .
C17 H17 0.9500 .
C18 C19 1.500(9) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
Co2 O7 1.892(4) .
Co2 N3 1.890(5) .
Co2 N4 1.897(5) .
Co2 O10 1.895(4) .
Co2 O9 1.920(4) .
Co2 O12 1.936(4) .
Br3 C24 1.906(6) .
Br4 C34 1.906(6) .
N3 C27 1.279(7) .
N3 C28 1.475(7) .
N4 C37 1.282(7) .
N4 C38 1.445(7) .
O7 C21 1.305(7) .
O8 C22 1.347(8) .
O8 C30 1.427(8) .
O9 C29 1.433(6) .
O10 C31 1.308(7) .
O11 C32 1.353(8) .
O11 C40 1.439(11) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
O12 C39 1.437(7) .
O12 H12A 0.90(2) .
C21 C22 1.421(8) .
C21 C26 1.423(8) .
C22 C23 1.393(9) .
C23 C24 1.382(10) .
C23 H23 0.9500 .
C24 C25 1.363(9) .
C25 C26 1.417(7) .
C25 H25 0.9500 .
C26 C27 1.423(8) .
C27 H27 0.9500 .
C28 C29 1.524(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C36 1.398(7) .
C31 C32 1.427(8) .
C32 C33 1.381(9) .
C33 C34 1.405(9) .
C33 H33 0.9500 .
C34 C35 1.351(9) .
C35 C36 1.417(8) .
C35 H35 0.9500 .
C36 C37 1.443(8) .
C37 H37 0.9500 .
C38 C39 1.508(8) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
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
O4 Co1 N1 C7 109.9(5) . . . .
O1 Co1 N1 C7 18.7(5) . . . .
O6 Co1 N1 C7 -72.7(5) . . . .
O3 Co1 N1 C7 -159.9(5) . . . .
O4 Co1 N1 C8 -73.3(4) . . . .
O1 Co1 N1 C8 -164.5(4) . . . .
O6 Co1 N1 C8 104.1(4) . . . .
O3 Co1 N1 C8 16.9(4) . . . .
O4 Co1 N2 C17 -21.1(5) . . . .
O1 Co1 N2 C17 70.1(5) . . . .
O6 Co1 N2 C17 161.4(5) . . . .
O3 Co1 N2 C17 -111.4(5) . . . .
O4 Co1 N2 C18 166.1(4) . . . .
O1 Co1 N2 C18 -102.7(4) . . . .
O6 Co1 N2 C18 -11.4(4) . . . .
O3 Co1 N2 C18 75.9(4) . . . .
N1 Co1 O1 C1 -26.1(4) . . . .
O4 Co1 O1 C1 -115.1(4) . . . .
N2 Co1 O1 C1 151.8(4) . . . .
O6 Co1 O1 C1 66.4(4) . . . .
N1 Co1 O4 C11 -154.8(5) . . . .
N2 Co1 O4 C11 28.3(5) . . . .
O1 Co1 O4 C11 -60.7(5) . . . .
O3 Co1 O4 C11 119.2(5) . . . .
Co1 O1 C1 C6 22.4(7) . . . .
Co1 O1 C1 C2 -159.3(4) . . . .
C10 O2 C2 C3 2.3(8) . . . .
C10 O2 C2 C1 -179.0(5) . . . .
O1 C1 C2 O2 0.1(7) . . . .
C6 C1 C2 O2 178.6(5) . . . .
O1 C1 C2 C3 178.8(5) . . . .
C6 C1 C2 C3 -2.7(8) . . . .
O2 C2 C3 C4 -178.7(5) . . . .
C1 C2 C3 C4 2.7(8) . . . .
C2 C3 C4 C5 -1.4(9) . . . .
C2 C3 C4 Br1 -178.5(4) . . . .
C3 C4 C5 C6 0.2(9) . . . .
Br1 C4 C5 C6 177.3(4) . . . .
O1 C1 C6 C5 179.7(5) . . . .
C2 C1 C6 C5 1.5(8) . . . .
O1 C1 C6 C7 -2.1(9) . . . .
C2 C1 C6 C7 179.6(5) . . . .
C4 C5 C6 C1 -0.2(9) . . . .
C4 C5 C6 C7 -178.4(5) . . . .
C8 N1 C7 C6 178.3(5) . . . .
Co1 N1 C7 C6 -5.2(8) . . . .
C1 C6 C7 N1 -7.6(9) . . . .
C5 C6 C7 N1 170.6(5) . . . .
C7 N1 C8 C9 137.5(5) . . . .
Co1 N1 C8 C9 -39.5(5) . . . .
Co1 O3 C9 C8 -36.7(5) . . . .
N1 C8 C9 O3 48.8(6) . . . .
Co1 O4 C11 C12 160.3(5) . . . .
Co1 O4 C11 C16 -23.4(8) . . . .
C20 O5 C12 C13 114.0(9) . . . .
C20 O5 C12 C11 -67.9(10) . . . .
O4 C11 C12 O5 2.9(10) . . . .
C16 C11 C12 O5 -173.8(6) . . . .
O4 C11 C12 C13 -179.0(6) . . . .
C16 C11 C12 C13 4.3(10) . . . .
O5 C12 C13 C14 176.8(7) . . . .
C11 C12 C13 C14 -1.3(11) . . . .
C12 C13 C14 C15 -2.4(11) . . . .
C12 C13 C14 Br2 176.8(6) . . . .
C13 C14 C15 C16 2.7(10) . . . .
Br2 C14 C15 C16 -176.6(5) . . . .
O4 C11 C16 C15 179.6(6) . . . .
C12 C11 C16 C15 -4.0(9) . . . .
O4 C11 C16 C17 1.1(9) . . . .
C12 C11 C16 C17 177.5(6) . . . .
C14 C15 C16 C11 0.7(9) . . . .
C14 C15 C16 C17 179.2(6) . . . .
C18 N2 C17 C16 178.6(5) . . . .
Co1 N2 C17 C16 6.6(8) . . . .
C11 C16 C17 N2 8.3(9) . . . .
C15 C16 C17 N2 -170.3(6) . . . .
C17 N2 C18 C19 -137.9(5) . . . .
Co1 N2 C18 C19 35.3(5) . . . .
Co1 O6 C19 C18 40.2(5) . . . .
N2 C18 C19 O6 -48.1(6) . . . .
O7 Co2 N3 C27 -3.6(5) . . . .
O10 Co2 N3 C27 -94.2(5) . . . .
O9 Co2 N3 C27 171.7(5) . . . .
O12 Co2 N3 C27 83.3(5) . . . .
O7 Co2 N3 C28 170.1(4) . . . .
O10 Co2 N3 C28 79.4(4) . . . .
O9 Co2 N3 C28 -14.7(4) . . . .
O12 Co2 N3 C28 -103.1(4) . . . .
O7 Co2 N4 C37 -70.8(5) . . . .
O10 Co2 N4 C37 20.1(5) . . . .
O9 Co2 N4 C37 113.9(5) . . . .
O12 Co2 N4 C37 -157.0(5) . . . .
O7 Co2 N4 C38 105.1(4) . . . .
O10 Co2 N4 C38 -164.0(4) . . . .
O9 Co2 N4 C38 -70.2(4) . . . .
O12 Co2 N4 C38 18.9(4) . . . .
N3 Co2 O7 C21 17.5(5) . . . .
N4 Co2 O7 C21 -163.7(4) . . . .
O10 Co2 O7 C21 104.0(4) . . . .
O12 Co2 O7 C21 -79.1(4) . . . .
O7 Co2 O10 C31 57.4(4) . . . .
N3 Co2 O10 C31 151.5(4) . . . .
N4 Co2 O10 C31 -33.9(4) . . . .
O9 Co2 O10 C31 -123.3(4) . . . .
Co2 O7 C21 C22 157.2(4) . . . .
Co2 O7 C21 C26 -21.7(8) . . . .
C30 O8 C22 C23 0.1(9) . . . .
C30 O8 C22 C21 -179.6(6) . . . .
O7 C21 C22 O8 -3.7(8) . . . .
C26 C21 C22 O8 175.3(5) . . . .
O7 C21 C22 C23 176.6(6) . . . .
C26 C21 C22 C23 -4.4(9) . . . .
O8 C22 C23 C24 -179.1(6) . . . .
C21 C22 C23 C24 0.5(10) . . . .
C22 C23 C24 C25 2.3(10) . . . .
C22 C23 C24 Br3 179.9(5) . . . .
C23 C24 C25 C26 -0.9(9) . . . .
Br3 C24 C25 C26 -178.6(4) . . . .
C24 C25 C26 C21 -3.2(9) . . . .
C24 C25 C26 C27 174.0(6) . . . .
O7 C21 C26 C25 -175.4(5) . . . .
C22 C21 C26 C25 5.7(8) . . . .
O7 C21 C26 C27 7.5(9) . . . .
C22 C21 C26 C27 -171.4(5) . . . .
C28 N3 C27 C26 179.0(5) . . . .
Co2 N3 C27 C26 -8.0(8) . . . .
C25 C26 C27 N3 -168.6(5) . . . .
C21 C26 C27 N3 8.6(9) . . . .
C27 N3 C28 C29 -148.6(5) . . . .
Co2 N3 C28 C29 37.3(5) . . . .
Co2 O9 C29 C28 37.2(5) . . . .
N3 C28 C29 O9 -47.3(5) . . . .
Co2 O10 C31 C36 29.8(7) . . . .
Co2 O10 C31 C32 -152.4(5) . . . .
C40 O11 C32 C33 7.8(14) . . . .
C40 O11 C32 C31 -174.2(10) . . . .
O10 C31 C32 O11 -0.5(10) . . . .
C36 C31 C32 O11 177.5(7) . . . .
O10 C31 C32 C33 177.6(6) . . . .
C36 C31 C32 C33 -4.4(10) . . . .
O11 C32 C33 C34 -177.2(8) . . . .
C31 C32 C33 C34 4.9(11) . . . .
C32 C33 C34 C35 -0.9(10) . . . .
C32 C33 C34 Br4 178.2(5) . . . .
C33 C34 C35 C36 -3.2(10) . . . .
Br4 C34 C35 C36 177.6(4) . . . .
O10 C31 C36 C35 177.9(5) . . . .
C32 C31 C36 C35 0.1(8) . . . .
O10 C31 C36 C37 -1.2(9) . . . .
C32 C31 C36 C37 -179.1(6) . . . .
C34 C35 C36 C31 3.7(9) . . . .
C34 C35 C36 C37 -177.1(6) . . . .
C38 N4 C37 C36 -175.8(5) . . . .
Co2 N4 C37 C36 -0.2(9) . . . .
C31 C36 C37 N4 -15.0(9) . . . .
C35 C36 C37 N4 165.8(6) . . . .
C37 N4 C38 C39 135.3(6) . . . .
Co2 N4 C38 C39 -40.9(6) . . . .
Co2 O12 C39 C38 -34.3(6) . . . .
N4 C38 C39 O12 48.0(6) . . . .
