#------------------------------------------------------------------------------
#$Date: 2024-09-21 01:01:37 +0200 (Sat 21 de Sep de 2024) $
#$Revision: 294835 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/93/7249365.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_7249365
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 Alkene Oxyalkylation Reaction
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D4CE00857J
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_sum            'C41 H33 Br2 Co3 N3 O13'
_chemical_formula_weight         1112.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-08-26 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.327(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.924(2)
_cell_length_b                   24.938(4)
_cell_length_c                   17.141(4)
_cell_measurement_reflns_used    4968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3605
_cell_measurement_theta_min      2.8105
_cell_volume                     6307(2)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS 8.5.4.0/2024-05-04 && APEX5 2023.9-4'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10753
_diffrn_reflns_point_group_measured_fraction_full 0.500
_diffrn_reflns_point_group_measured_fraction_max 0.440
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.342
_diffrn_reflns_theta_min         2.505
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_process_details
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.068(32)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10753
_refine_ls_number_restraints     634
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0829P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                8057
_reflns_number_total             10753
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  3e-05
_twin_individual_twin_matrix_12  0.01457
_twin_individual_twin_matrix_13  -0.99271
_twin_individual_twin_matrix_21  -1.0
_twin_individual_twin_matrix_22  0.00045
_twin_individual_twin_matrix_23  0.00016
_twin_individual_twin_matrix_31  0.00015
_twin_individual_twin_matrix_32  0.99271
_twin_individual_twin_matrix_33  0.99606
_cod_data_source_file            d4ce00857j2.cif
_cod_data_source_block           mo_20240822a_0m_5_sq
_cod_original_cell_volume        6307.4(19)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7249365
_shelx_shelxl_version_number     2019/2
_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   0.602
_shelx_estimated_absorpt_t_max   0.704
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
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'
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 -0.3174(2) 0.0348(5) 0.3840(7) 0.081(2) Uani 0.78(3) 1 d D U P A 1
Br1A Br -0.3067(13) 0.0538(13) 0.4080(19) 0.073(4) Uani 0.22(3) 1 d D U P A 2
Br2 Br 0.6139(5) 0.2232(5) 0.3577(7) 0.088(2) Uani 0.532(19) 1 d D U P B 1
Br2A Br 0.5804(8) 0.2503(5) 0.3248(7) 0.092(3) Uani 0.468(19) 1 d D U P B 2
Co1 Co 0.181405 0.127009 0.430428 0.01600(15) Uani 1 1 d . . . . .
Co2 Co 0.67195(7) 0.38767(3) 0.72462(8) 0.01474(17) Uani 1 1 d . . . . .
Co3 Co -0.03243(7) 0.13378(4) 0.21926(8) 0.01603(18) Uani 1 1 d D . . . .
O1 O 0.0807(3) 0.0916(2) 0.4472(4) 0.0279(11) Uani 1 1 d . U . . .
O2 O 0.0779(3) -0.0583(2) 0.6366(4) 0.0285(11) Uani 1 1 d . U . . .
O3 O -0.0524(3) 0.1084(2) 0.3255(3) 0.0234(10) Uani 1 1 d . U . . .
O4 O 0.1067(3) 0.13851(16) 0.2952(3) 0.0159(9) Uani 1 1 d . . . . .
H4X H 0.113426 0.172170 0.293102 0.019 Uiso 1 1 calc R U . . .
O5 O 0.2912(4) 0.1682(2) 0.4388(4) 0.0303(11) Uani 1 1 d . U . . .
O6 O 0.7374(4) 0.4483(2) 0.9296(4) 0.0308(11) Uani 1 1 d . U . . .
O7 O 0.7425(4) 0.4532(2) 0.8009(4) 0.0319(12) Uani 1 1 d . U . . .
O8 O -0.0331(3) -0.05731(19) 0.6726(4) 0.0250(10) Uani 1 1 d . U . . .
O9 O 0.2773(4) 0.1639(2) 0.3022(4) 0.0302(12) Uani 1 1 d . U . . .
O10 O 0.6087(4) 0.3239(2) 0.6395(4) 0.0300(11) Uani 1 1 d . U . . .
O11 O 0.4628(3) 0.3312(2) 0.6058(4) 0.0281(11) Uani 1 1 d . U . . .
O12 O 0.1455(4) 0.2075(2) 0.4516(4) 0.0307(12) Uani 1 1 d D . . . .
H12A H 0.130(6) 0.224(2) 0.4027(14) 0.037 Uiso 1 1 d D U . . .
H12B H 0.1767(19) 0.2302(10) 0.4919(18) 0.037 Uiso 1 1 d D U . . .
O13 O -0.0461(3) 0.21585(17) 0.2522(4) 0.0306(12) Uani 1 1 d D . . . .
H13A H -0.074566 0.213424 0.281364 0.037 Uiso 1 1 d DR U . . .
H13B H -0.083189 0.230091 0.203111 0.037 Uiso 1 1 d DR U . . .
N1 N 0.7562(4) 0.3776(2) 0.0747(4) 0.0209(10) Uani 1 1 d . U . . .
N2 N 0.7416(4) 0.3900(2) 0.6474(4) 0.0197(11) Uani 1 1 d . U . . .
N3 N 1.3226(4) 0.3712(2) 0.6468(5) 0.0221(12) Uani 1 1 d . U . . .
C1 C -0.0502(4) 0.0594(3) 0.4437(5) 0.0256(13) Uani 1 1 d . U . . .
C2 C -0.1471(5) 0.0605(4) 0.4035(6) 0.0381(17) Uani 1 1 d . U . . .
H2 H -0.181670 0.082493 0.352736 0.046 Uiso 1 1 calc R U . . .
C3 C -0.1896(5) 0.0302(4) 0.4378(7) 0.0438(18) Uani 1 1 d D U . . .
C4 C -0.1435(5) -0.0019(4) 0.5118(6) 0.0381(17) Uani 1 1 d . U . . .
H4 H -0.175251 -0.022036 0.534677 0.046 Uiso 1 1 calc R U . . .
C5 C -0.0466(5) -0.0043(3) 0.5539(6) 0.0284(13) Uani 1 1 d . U . . .
C6 C -0.0057(5) 0.0251(3) 0.5144(6) 0.0279(14) Uani 1 1 d . U . . .
H6 H 0.057782 0.021066 0.538270 0.034 Uiso 1 1 calc R U . . .
C7 C -0.0042(4) 0.0891(3) 0.4001(5) 0.0201(12) Uani 1 1 d . U . . .
C8 C 0.7982(5) 0.3335(3) 0.1276(5) 0.0284(15) Uani 1 1 d . U . . .
H8 H 0.795384 0.299677 0.100811 0.034 Uiso 1 1 calc R U . . .
C9 C 0.8442(5) 0.3386(3) 0.2196(5) 0.0319(15) Uani 1 1 d . U . . .
H9 H 0.875877 0.308182 0.254206 0.038 Uiso 1 1 calc R U . . .
C10 C 0.8470(4) 0.3842(2) 0.2634(4) 0.0178(11) Uani 1 1 d . U . . .
C11 C 0.8002(5) 0.4276(2) 0.2098(5) 0.0216(13) Uani 1 1 d . U . . .
H11 H 0.796822 0.460361 0.236183 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7582(5) 0.4227(2) 0.1170(5) 0.0225(13) Uani 1 1 d . U . . .
H12 H 0.729214 0.453502 0.081890 0.027 Uiso 1 1 calc R U . . .
C13 C 0.0035(5) -0.0420(3) 0.6262(5) 0.0277(13) Uani 1 1 d . U . . .
C14 C 0.7550(5) 0.4340(3) 0.6122(5) 0.0252(14) Uani 1 1 d . U . . .
H14 H 0.728644 0.466231 0.618373 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8036(5) 0.4369(3) 0.5677(5) 0.0261(13) Uani 1 1 d . U . . .
H15 H 0.813751 0.470569 0.548085 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8380(4) 0.3897(3) 0.5515(5) 0.0185(11) Uani 1 1 d . U . . .
C17 C 0.8220(5) 0.3431(3) 0.5871(5) 0.0219(12) Uani 1 1 d . U . . .
H17 H 0.843461 0.309544 0.579013 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7752(4) 0.3460(2) 0.6339(5) 0.0188(12) Uani 1 1 d . U . . .
H18 H 0.766815 0.313603 0.658138 0.023 Uiso 1 1 calc R U . . .
C19 C 1.2829(4) 0.4193(3) 0.6486(5) 0.0233(13) Uani 1 1 d . U . . .
H19 H 1.320482 0.448327 0.682214 0.028 Uiso 1 1 calc R U . . .
C20 C 1.1881(5) 0.4264(3) 0.6019(5) 0.0237(13) Uani 1 1 d . U . . .
H20 H 1.162087 0.459582 0.604668 0.028 Uiso 1 1 calc R U . . .
C21 C 1.1328(4) 0.3839(3) 0.5516(5) 0.0205(12) Uani 1 1 d . U . . .
C22 C 1.1753(4) 0.3347(3) 0.5539(5) 0.0247(14) Uani 1 1 d . U . . .
H22 H 1.140316 0.303993 0.523988 0.030 Uiso 1 1 calc R U . . .
C23 C 1.2681(4) 0.3323(3) 0.6002(5) 0.0279(14) Uani 1 1 d . U . . .
H23 H 1.295286 0.299333 0.598256 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3140(5) 0.1789(3) 0.3821(5) 0.0255(13) Uani 1 1 d . U . . .
C25 C 0.3983(5) 0.2124(3) 0.4135(6) 0.0330(15) Uani 1 1 d . U . . .
C26 C 0.4477(7) 0.2082(4) 0.3677(7) 0.049(2) Uani 1 1 d . U . . .
H26 H 0.427192 0.186554 0.315703 0.059 Uiso 1 1 calc R U . . .
C27 C 0.5309(7) 0.2382(5) 0.4030(8) 0.065(2) Uani 1 1 d D U . . .
C28 C 0.5531(7) 0.2746(5) 0.4749(7) 0.052(2) Uani 1 1 d . U . . .
H28 H 0.605774 0.296390 0.496552 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4977(6) 0.2781(4) 0.5132(6) 0.0396(16) Uani 1 1 d . U . . .
C30 C 0.4201(5) 0.2483(3) 0.4808(5) 0.0230(12) Uani 1 1 d . U . . .
H30 H 0.381109 0.252644 0.505479 0.028 Uiso 1 1 calc R U . . .
C31 C 0.7618(5) 0.4676(3) 0.8780(5) 0.0279(14) Uani 1 1 d . U . . .
H31 H 0.800818 0.497863 0.900393 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8961(4) 0.3875(2) 0.3617(5) 0.0205(11) Uani 1 1 d . U . . .
C33 C 0.9874(5) 0.3885(3) 0.4082(5) 0.0258(13) Uani 1 1 d . U . . .
C34 C 1.0339(5) 0.3889(3) 0.5045(5) 0.0239(12) Uani 1 1 d . U . . .
C35 C 0.9847(5) 0.3893(3) 0.5519(5) 0.0235(13) Uani 1 1 d . U . . .
C36 C 0.8885(5) 0.3901(3) 0.5006(5) 0.0233(12) Uani 1 1 d . U . . .
C37 C 0.8420(4) 0.3888(3) 0.4079(4) 0.0183(11) Uani 1 1 d . U . . .
C38 C 0.5251(5) 0.3136(3) 0.5930(6) 0.0302(14) Uani 1 1 d . U . . .
C39 C 1.0422(4) 0.3911(3) 0.3599(4) 0.0295(15) Uani 1 1 d . U . . .
H39A H 1.047569 0.355089 0.340201 0.044 Uiso 1 1 calc R U . . .
H39B H 1.102781 0.405238 0.400582 0.044 Uiso 1 1 calc R U . . .
H39C H 1.011715 0.414757 0.307762 0.044 Uiso 1 1 calc R U . . .
C40 C 1.0321(5) 0.3881(3) 0.6538(5) 0.0336(18) Uani 1 1 d . U . . .
H40A H 1.011412 0.356829 0.673396 0.050 Uiso 1 1 calc R U . . .
H40B H 1.017493 0.420899 0.675658 0.050 Uiso 1 1 calc R U . . .
H40C H 1.097763 0.385910 0.677725 0.050 Uiso 1 1 calc R U . . .
C41 C 0.7409(4) 0.3816(3) 0.3556(5) 0.0273(15) Uani 1 1 d . U . . .
H41A H 0.713309 0.413076 0.317649 0.041 Uiso 1 1 calc R U . . .
H41B H 0.716994 0.377476 0.397045 0.041 Uiso 1 1 calc R U . . .
H41C H 0.726475 0.349513 0.317994 0.041 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 0.0033 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
O4 Co1 O1 97.2(2) . . ?
O4 Co1 O5 92.5(2) . . ?
O1 Co1 O5 168.7(2) . . ?
O4 Co1 O6 98.50(19) . 4_454 ?
O1 Co1 O6 91.4(2) . 4_454 ?
O5 Co1 O6 92.9(2) . 4_454 ?
O4 Co1 N1 174.5(2) . 4_455 ?
O1 Co1 N1 83.0(2) . 4_455 ?
O5 Co1 N1 86.8(2) . 4_455 ?
O6 Co1 N1 87.0(2) 4_454 4_455 ?
O4 Co1 O12 89.5(2) . . ?
O1 Co1 O12 93.1(2) . . ?
O5 Co1 O12 81.1(2) . . ?
O6 Co1 O12 170.2(2) 4_454 . ?
N1 Co1 O12 85.0(2) 4_455 . ?
O2 Co2 O10 92.2(3) 3 . ?
O2 Co2 O7 86.9(2) 3 . ?
O10 Co2 O7 173.3(2) . . ?
O2 Co2 O9 171.0(2) 3 4 ?
O10 Co2 O9 87.8(2) . 4 ?
O7 Co2 O9 92.0(2) . 4 ?
O2 Co2 O4 100.90(18) 3 4 ?
O10 Co2 O4 85.99(19) . 4 ?
O7 Co2 O4 100.7(2) . 4 ?
O9 Co2 O4 88.11(19) 4 4 ?
O2 Co2 N2 89.5(2) 3 . ?
O10 Co2 N2 80.7(2) . . ?
O7 Co2 N2 92.7(2) . . ?
O9 Co2 N2 81.6(2) 4 . ?
O4 Co2 N2 163.4(2) 4 . ?
O4 Co3 O8 94.89(18) . 2_554 ?
O4 Co3 O11 94.29(18) . 4_454 ?
O8 Co3 O11 92.0(2) 2_554 4_454 ?
O4 Co3 O3 95.10(18) . . ?
O8 Co3 O3 94.8(2) 2_554 . ?
O11 Co3 O3 167.87(18) 4_454 . ?
O4 Co3 N3 177.0(2) . 4_354 ?
O8 Co3 N3 86.2(2) 2_554 4_354 ?
O11 Co3 N3 88.5(2) 4_454 4_354 ?
O3 Co3 N3 82.0(2) . 4_354 ?
O4 Co3 O13 90.95(17) . . ?
O8 Co3 O13 172.9(2) 2_554 . ?
O11 Co3 O13 83.6(2) 4_454 . ?
O3 Co3 O13 88.6(2) . . ?
N3 Co3 O13 88.1(2) 4_354 . ?
C7 O1 Co1 133.9(5) . . ?
C13 O2 Co2 132.7(5) . 3_445 ?
C7 O3 Co3 135.4(4) . . ?
Co1 O4 Co3 126.0(2) . . ?
Co1 O4 Co2 113.7(2) . 4_454 ?
Co3 O4 Co2 112.3(2) . 4_454 ?
C24 O5 Co1 132.0(5) . . ?
C31 O6 Co1 131.2(5) . 4 ?
C31 O7 Co2 131.9(5) . . ?
C13 O8 Co3 127.0(5) . 2 ?
C24 O9 Co2 134.4(5) . 4_454 ?
C38 O10 Co2 129.4(5) . . ?
C38 O11 Co3 130.8(5) . 4 ?
C12 N1 C8 116.6(6) . . ?
C12 N1 Co1 120.9(5) . 4_554 ?
C8 N1 Co1 122.3(5) . 4_554 ?
C18 N2 C14 115.3(6) . . ?
C18 N2 Co2 120.1(4) . . ?
C14 N2 Co2 124.5(5) . . ?
C23 N3 C19 116.9(6) . . ?
C23 N3 Co3 125.2(5) . 4_655 ?
C19 N3 Co3 118.0(4) . 4_655 ?
C6 C1 C2 116.1(6) . . ?
C6 C1 C7 123.4(6) . . ?
C2 C1 C7 119.9(6) . . ?
C3 C2 C1 120.3(7) . . ?
C2 C3 C4 122.7(7) . . ?
C2 C3 Br1A 114.8(9) . . ?
C4 C3 Br1A 118.6(9) . . ?
C2 C3 Br1 118.4(6) . . ?
C4 C3 Br1 118.8(6) . . ?
C3 C4 C5 118.9(7) . . ?
C6 C5 C4 116.8(7) . . ?
C6 C5 C13 122.3(6) . . ?
C4 C5 C13 120.2(6) . . ?
C1 C6 C5 124.9(6) . . ?
O3 C7 O1 128.0(6) . . ?
O3 C7 C1 117.8(5) . . ?
O1 C7 C1 114.2(6) . . ?
C9 C8 N1 119.8(7) . . ?
C10 C9 C8 124.0(7) . . ?
C9 C10 C11 115.7(6) . . ?
C9 C10 C32 122.0(6) . . ?
C11 C10 C32 122.3(6) . . ?
C10 C11 C12 119.7(6) . . ?
N1 C12 C11 123.9(6) . . ?
O2 C13 O8 125.0(6) . . ?
O2 C13 C5 117.3(6) . . ?
O8 C13 C5 117.7(6) . . ?
N2 C14 C15 125.6(7) . . ?
C14 C15 C16 119.1(7) . . ?
C17 C16 C15 115.1(6) . . ?
C17 C16 C36 123.3(6) . . ?
C15 C16 C36 121.6(6) . . ?
C18 C17 C16 120.0(6) . . ?
N2 C18 C17 124.8(6) . . ?
N3 C19 C20 121.8(6) . . ?
C21 C20 C19 119.1(6) . . ?
C20 C21 C22 117.7(6) . . ?
C20 C21 C34 120.9(6) . . ?
C22 C21 C34 121.2(6) . . ?
C23 C22 C21 118.5(6) . . ?
N3 C23 C22 125.9(7) . . ?
O5 C24 O9 128.0(6) . . ?
O5 C24 C25 116.3(6) . . ?
O9 C24 C25 115.7(6) . . ?
C30 C25 C26 122.3(7) . . ?
C30 C25 C24 119.0(6) . . ?
C26 C25 C24 118.5(6) . . ?
C25 C26 C27 116.9(8) . . ?
C28 C27 C26 119.0(8) . . ?
C28 C27 Br2A 118.9(7) . . ?
C26 C27 Br2A 117.3(7) . . ?
C28 C27 Br2 122.1(7) . . ?
C26 C27 Br2 118.6(7) . . ?
C29 C28 C27 119.7(8) . . ?
C30 C29 C28 120.7(7) . . ?
C30 C29 C38 119.9(7) . . ?
C28 C29 C38 119.4(7) . . ?
C25 C30 C29 120.7(6) . . ?
O6 C31 O7 129.4(6) . . ?
C33 C32 C10 121.3(6) . . ?
C33 C32 C37 121.0(6) . . ?
C10 C32 C37 117.7(5) . . ?
C32 C33 C34 120.2(6) . . ?
C32 C33 C39 120.6(6) . . ?
C34 C33 C39 119.2(6) . . ?
C35 C34 C33 120.8(6) . . ?
C35 C34 C21 121.2(6) . . ?
C33 C34 C21 117.8(6) . . ?
C34 C35 C36 117.4(6) . . ?
C34 C35 C40 122.0(6) . . ?
C36 C35 C40 120.6(6) . . ?
C37 C36 C35 123.0(6) . . ?
C37 C36 C16 120.3(6) . . ?
C35 C36 C16 116.7(6) . . ?
C36 C37 C32 117.6(5) . . ?
C36 C37 C41 121.9(6) . . ?
C32 C37 C41 120.1(6) . . ?
O11 C38 O10 126.4(7) . . ?
O11 C38 C29 117.1(7) . . ?
O10 C38 C29 116.5(6) . . ?
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 C3 1.895(7) . ?
Br1A C3 1.882(10) . ?
Br2 C27 1.946(10) . ?
Br2A C27 1.921(10) . ?
Co1 O4 2.046(4) . ?
Co1 O1 2.062(5) . ?
Co1 O5 2.066(5) . ?
Co1 O6 2.106(5) 4_454 ?
Co1 N1 2.160(6) 4_455 ?
Co1 O12 2.177(5) . ?
Co2 O2 2.066(5) 3 ?
Co2 O10 2.068(5) . ?
Co2 O7 2.068(5) . ?
Co2 O9 2.068(5) 4 ?
Co2 O4 2.101(4) 4 ?
Co2 N2 2.161(6) . ?
Co3 O4 2.062(5) . ?
Co3 O8 2.066(5) 2_554 ?
Co3 O11 2.095(6) 4_454 ?
Co3 O3 2.106(5) . ?
Co3 N3 2.143(6) 4_354 ?
Co3 O13 2.165(4) . ?
O1 C7 1.259(8) . ?
O2 C13 1.252(8) . ?
O3 C7 1.228(9) . ?
O5 C24 1.237(9) . ?
O6 C31 1.244(9) . ?
O7 C31 1.249(9) . ?
O8 C13 1.283(8) . ?
O9 C24 1.252(9) . ?
O10 C38 1.263(9) . ?
O11 C38 1.259(8) . ?
N1 C12 1.331(9) . ?
N1 C8 1.381(9) . ?
N2 C18 1.308(9) . ?
N2 C14 1.324(8) . ?
N3 C23 1.308(9) . ?
N3 C19 1.382(9) . ?
C1 C6 1.370(11) . ?
C1 C2 1.434(9) . ?
C1 C7 1.511(9) . ?
C2 C3 1.360(12) . ?
C3 C4 1.373(12) . ?
C4 C5 1.433(10) . ?
C5 C6 1.391(9) . ?
C5 C13 1.452(10) . ?
C8 C9 1.380(11) . ?
C9 C10 1.352(10) . ?
C10 C11 1.388(8) . ?
C10 C32 1.470(9) . ?
C11 C12 1.393(10) . ?
C14 C15 1.371(9) . ?
C15 C16 1.400(9) . ?
C16 C17 1.399(9) . ?
C16 C36 1.492(9) . ?
C17 C18 1.377(8) . ?
C19 C20 1.411(9) . ?
C20 C21 1.396(9) . ?
C21 C22 1.412(9) . ?
C21 C34 1.465(9) . ?
C22 C23 1.371(9) . ?
C24 C25 1.507(10) . ?
C25 C30 1.359(10) . ?
C25 C26 1.404(10) . ?
C26 C27 1.440(12) . ?
C27 C28 1.424(14) . ?
C28 C29 1.386(11) . ?
C29 C30 1.368(10) . ?
C29 C38 1.499(11) . ?
C32 C33 1.348(9) . ?
C32 C37 1.476(8) . ?
C33 C34 1.440(11) . ?
C33 C39 1.517(9) . ?
C34 C35 1.419(9) . ?
C35 C36 1.422(9) . ?
C35 C40 1.523(11) . ?
C36 C37 1.385(10) . ?
C37 C41 1.504(9) . ?
