#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:51:05 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303787 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/98/7719830.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_7719830
loop_
_publ_author_name
'Bakija, Marija'
'Perić, Berislav'
'Rinkovec, Tamara'
'Sanders, Ernest'
'Kokan, Zoran'
'Štefanić, Zoran'
'Vianello, Robert'
'Kirin, Srećko I'
_publ_section_title
;
 Induction of helical chirality in tetrahedral transition metal complexes
 with non-bridging monodentate oxazolines.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17083
_journal_page_last               17101
_journal_paper_doi               10.1039/d5dt02399h
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C50 H54 Br2 Co N6 O14'
_chemical_formula_sum            'C50 H54 Br2 Co N6 O14'
_chemical_formula_weight         1181.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2025-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.115(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0171(10)
_cell_length_b                   12.0161(13)
_cell_length_c                   23.106(2)
_cell_measurement_reflns_used    2081
_cell_measurement_temperature    265(2)
_cell_measurement_theta_max      75.4480
_cell_measurement_theta_min      3.8870
_cell_volume                     2719.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      265(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1987
_diffrn_reflns_av_unetI/netI     0.2064
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23090
_diffrn_reflns_point_group_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.771
_diffrn_reflns_theta_min         3.913
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       rod
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 1025 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         9903
_refine_ls_number_restraints     565
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.2203
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1107P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2474
_reflns_Friedel_coverage         0.664
_reflns_Friedel_fraction_full    0.788
_reflns_Friedel_fraction_max     0.701
_reflns_number_gt                3922
_reflns_number_total             9903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02399h4.cif
_cod_data_source_block           Co_1m2A2_Br2
_cod_depositor_comments
'Adding full bibliography for 7719815--7719833.cif.'
_cod_original_cell_volume        2719.3(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7719830
_shelx_shelxl_version_number     2019/3
_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'
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
Co Co 0.3414(2) -0.0093(2) 0.16059(10) 0.0542(8) Uani 1 1 d . . . . .
Br1 Br 0.49295(17) -0.0305(2) 0.09487(7) 0.0732(6) Uani 1 1 d . . . . .
Br2 Br 0.10880(16) -0.03993(19) 0.11642(7) 0.0734(6) Uani 1 1 d . . . . .
O1O1 O 0.4836(12) -0.1806(11) 0.3207(5) 0.066(3) Uani 1 1 d . . . . .
C2O1 C 0.4881(17) -0.1045(14) 0.2805(7) 0.053(4) Uani 1 1 d . . . . .
N3O1 N 0.3996(13) -0.1102(11) 0.2302(6) 0.052(3) Uani 1 1 d . . . . .
C4O1 C 0.3209(19) -0.2181(14) 0.2324(8) 0.055(4) Uani 1 1 d . . . . .
H4O1 H 0.223323 -0.200198 0.224563 0.066 Uiso 1 1 calc R U . . .
C5O1 C 0.365(2) -0.2526(17) 0.2980(8) 0.073(5) Uani 1 1 d . . . . .
H5OA H 0.292608 -0.239595 0.319158 0.087 Uiso 1 1 calc R U . . .
H5OB H 0.390805 -0.330600 0.301617 0.087 Uiso 1 1 calc R U . . .
C1B1 C 0.343(2) -0.2978(15) 0.1882(8) 0.064(4) Uani 1 1 d . . . . .
C2B1 C 0.246(2) -0.3323(18) 0.1429(9) 0.080(6) Uani 1 1 d . . . . .
H2B1 H 0.157372 -0.307272 0.141498 0.096 Uiso 1 1 calc R U . . .
C3B1 C 0.265(3) -0.400(2) 0.0994(10) 0.106(8) Uani 1 1 d . . . . .
H3B1 H 0.193052 -0.419285 0.068825 0.128 Uiso 1 1 calc R U . . .
C4B1 C 0.399(3) -0.441(2) 0.1008(12) 0.108(8) Uani 1 1 d . . . . .
H4B1 H 0.415342 -0.489999 0.071845 0.129 Uiso 1 1 calc R U . . .
C5B1 C 0.503(3) -0.407(2) 0.1466(13) 0.106(7) Uani 1 1 d . . . . .
H5B1 H 0.591444 -0.433102 0.148253 0.127 Uiso 1 1 calc R U . . .
C6B1 C 0.478(2) -0.336(2) 0.1899(13) 0.097(7) Uani 1 1 d . . . . .
H6B1 H 0.549142 -0.312442 0.220071 0.116 Uiso 1 1 calc R U . . .
C11 C 0.6011(13) -0.0232(15) 0.2969(6) 0.050(3) Uani 1 1 d . . . . .
C21 C 0.6506(16) 0.0289(13) 0.2531(8) 0.055(4) Uani 1 1 d . . . . .
H21 H 0.611564 0.014824 0.213628 0.066 Uiso 1 1 calc R U . . .
C31 C 0.7647(17) 0.1067(13) 0.2685(7) 0.054(4) Uani 1 1 d . . . . .
C41 C 0.8175(19) 0.1226(15) 0.3280(8) 0.062(4) Uani 1 1 d . . . . .
H41 H 0.891162 0.170752 0.339028 0.074 Uiso 1 1 calc R U . . .
C51 C 0.7670(16) 0.0709(16) 0.3718(7) 0.056(4) Uani 1 1 d . . . . .
C61 C 0.6561(15) -0.0069(17) 0.3548(6) 0.062(5) Uani 1 1 d . . . . .
H61 H 0.622547 -0.045626 0.383558 0.074 Uiso 1 1 calc R U . . .
C71 C 0.8246(17) 0.1657(15) 0.2249(8) 0.051(4) Uani 1 1 d . . . . .
O11 O 0.9168(16) 0.2351(12) 0.2409(6) 0.085(4) Uani 1 1 d . . . . .
N11 N 0.7829(16) 0.1437(14) 0.1673(7) 0.061(4) Uani 1 1 d D . . . .
H1N1 H 0.711(12) 0.104(13) 0.157(2) 0.09(7) Uiso 1 1 d D . . . .
C81 C 0.8325(19) 0.2027(17) 0.1212(8) 0.069(5) Uani 1 1 d . . . . .
H81 H 0.932477 0.203553 0.132377 0.083 Uiso 1 1 calc R U . . .
C91 C 0.794(2) 0.1443(18) 0.0631(9) 0.079(5) Uani 1 1 d . . . . .
H91A H 0.828357 0.185356 0.033617 0.119 Uiso 1 1 calc R U . . .
H91C H 0.832680 0.070911 0.066532 0.119 Uiso 1 1 calc R U . . .
H91B H 0.696444 0.139231 0.051639 0.119 Uiso 1 1 calc R U . . .
C101 C 0.786(2) 0.3191(19) 0.1159(10) 0.079(6) Uani 1 1 d . . . . .
O21 O 0.6971(14) 0.3561(12) 0.1376(6) 0.084(4) Uani 1 1 d . . . . .
O31 O 0.847(2) 0.3807(14) 0.0838(12) 0.159(9) Uani 1 1 d . . . . .
C111 C 0.802(4) 0.492(2) 0.0702(14) 0.179(17) Uani 1 1 d . . . . .
H11A H 0.858155 0.526257 0.046192 0.269 Uiso 1 1 calc R U . . .
H11C H 0.708913 0.491287 0.049065 0.269 Uiso 1 1 calc R U . . .
H11B H 0.809349 0.533489 0.106257 0.269 Uiso 1 1 calc R U . . .
C121 C 0.8379(19) 0.0897(17) 0.4337(8) 0.066(5) Uani 1 1 d . . . . .
O41 O 0.9585(12) 0.1156(13) 0.4462(5) 0.078(4) Uani 1 1 d . . . . .
N21 N 0.7608(16) 0.0765(17) 0.4761(7) 0.076(4) Uani 1 1 d D . . . .
H2N1 H 0.673(4) 0.077(16) 0.471(7) 0.07(6) Uiso 1 1 d D . . . .
C131 C 0.824(2) 0.0886(19) 0.5390(8) 0.083(6) Uani 1 1 d . . . . .
H131 H 0.923157 0.080000 0.544249 0.100 Uiso 1 1 calc R U . . .
C141 C 0.793(3) 0.202(2) 0.5616(10) 0.132(11) Uani 1 1 d . . . . .
H14A H 0.835371 0.208427 0.602765 0.198 Uiso 1 1 calc R U . . .
H14C H 0.828371 0.258846 0.539624 0.198 Uiso 1 1 calc R U . . .
H14B H 0.696180 0.210933 0.556626 0.198 Uiso 1 1 calc R U . . .
C151 C 0.768(2) -0.005(2) 0.5724(10) 0.096(7) Uani 1 1 d . . . . .
O51 O 0.698(2) -0.0771(17) 0.5508(8) 0.141(8) Uani 1 1 d . . . . .
O61 O 0.818(2) 0.007(2) 0.6282(7) 0.176(12) Uani 1 1 d . . . . .
C161 C 0.779(4) -0.067(4) 0.6674(14) 0.26(3) Uani 1 1 d . . . . .
H16A H 0.823529 -0.048757 0.707173 0.396 Uiso 1 1 calc R U . . .
H16C H 0.681881 -0.063978 0.663697 0.396 Uiso 1 1 calc R U . . .
H16B H 0.804646 -0.141476 0.658400 0.396 Uiso 1 1 calc R U . . .
O1O2 O 0.3922(13) 0.2862(11) 0.2594(6) 0.076(4) Uani 1 1 d . . . . .
C2O2 C 0.3529(18) 0.1846(16) 0.2446(8) 0.058(4) Uani 1 1 d . . . . .
N3O2 N 0.3598(13) 0.1487(12) 0.1937(6) 0.056(3) Uani 1 1 d . . . . .
C4O2 C 0.4186(19) 0.2390(15) 0.1625(8) 0.061(4) Uani 1 1 d . . . . .
H4O2 H 0.509642 0.215687 0.157977 0.074 Uiso 1 1 calc R U . . .
C5O2 C 0.435(3) 0.3328(19) 0.2076(9) 0.088(6) Uani 1 1 d . . . . .
H5OC H 0.529785 0.356948 0.217975 0.105 Uiso 1 1 calc R U . . .
H5OD H 0.378739 0.395888 0.192026 0.105 Uiso 1 1 calc R U . . .
C1B2 C 0.3392(18) 0.2641(15) 0.1053(8) 0.060(4) Uani 1 1 d . . . . .
C2B2 C 0.392(2) 0.2604(18) 0.0530(8) 0.075(5) Uani 1 1 d . . . . .
H2B2 H 0.483195 0.241040 0.056437 0.090 Uiso 1 1 calc R U . . .
C3B2 C 0.318(2) 0.2833(19) -0.0014(9) 0.087(6) Uani 1 1 d . . . . .
H3B2 H 0.357783 0.280737 -0.034361 0.105 Uiso 1 1 calc R U . . .
C4B2 C 0.181(2) 0.311(2) -0.0073(10) 0.091(7) Uani 1 1 d . . . . .
H4B2 H 0.126063 0.324769 -0.044371 0.109 Uiso 1 1 calc R U . . .
C5B2 C 0.130(2) 0.316(2) 0.0416(11) 0.097(7) Uani 1 1 d . . . . .
H5B2 H 0.039809 0.339911 0.037445 0.116 Uiso 1 1 calc R U . . .
C6B2 C 0.1979(19) 0.2907(18) 0.0960(10) 0.077(6) Uani 1 1 d . . . . .
H6B2 H 0.153444 0.290204 0.127520 0.093 Uiso 1 1 calc R U . . .
C12 C 0.2884(16) 0.1261(14) 0.2898(7) 0.050(4) Uani 1 1 d . . . . .
C22 C 0.1842(17) 0.0526(15) 0.2736(7) 0.058(4) Uani 1 1 d . . . . .
H22 H 0.148691 0.039381 0.233700 0.069 Uiso 1 1 calc R U . . .
C32 C 0.1291(15) -0.0043(14) 0.3172(6) 0.051(4) Uani 1 1 d . . . . .
C42 C 0.1810(17) 0.0172(14) 0.3749(7) 0.060(4) Uani 1 1 d . . . . .
H42 H 0.145574 -0.019458 0.403773 0.072 Uiso 1 1 calc R U . . .
C52 C 0.2886(17) 0.0951(15) 0.3921(7) 0.057(4) Uani 1 1 d . . . . .
C62 C 0.3462(17) 0.1442(15) 0.3486(8) 0.056(4) Uani 1 1 d . . . . .
H62 H 0.423241 0.188880 0.359107 0.068 Uiso 1 1 calc R U . . .
C72 C 0.0148(17) -0.0885(15) 0.3028(8) 0.056(4) Uani 1 1 d . . . . .
O12 O -0.0255(13) -0.1347(11) 0.3408(6) 0.073(4) Uani 1 1 d . . . . .
N12 N -0.0321(13) -0.1153(12) 0.2467(7) 0.056(3) Uani 1 1 d D . . . .
H1N2 H -0.019(12) -0.105(6) 0.2114(17) 0.03(4) Uiso 1 1 d D . . . .
C82 C -0.1295(18) -0.1987(15) 0.2286(9) 0.061(4) Uani 1 1 d . . . . .
H82 H -0.209675 -0.181309 0.245012 0.073 Uiso 1 1 calc R U . . .
C92 C -0.174(2) -0.2058(17) 0.1627(9) 0.079(6) Uani 1 1 d . . . . .
H92A H -0.240970 -0.263967 0.152589 0.118 Uiso 1 1 calc R U . . .
H92C H -0.214186 -0.136144 0.147567 0.118 Uiso 1 1 calc R U . . .
H92B H -0.097144 -0.221748 0.145561 0.118 Uiso 1 1 calc R U . . .
C102 C -0.077(2) -0.3098(17) 0.2515(9) 0.067(5) Uani 1 1 d . . . . .
O22 O 0.0399(15) -0.3368(12) 0.2583(7) 0.098(5) Uani 1 1 d . . . . .
O32 O -0.1800(15) -0.3782(12) 0.2585(7) 0.099(5) Uani 1 1 d . . . . .
C112 C -0.141(3) -0.491(2) 0.2739(12) 0.142(11) Uani 1 1 d . . . . .
H11D H -0.219635 -0.533519 0.277975 0.213 Uiso 1 1 calc R U . . .
H11F H -0.101152 -0.523713 0.243424 0.213 Uiso 1 1 calc R U . . .
H11E H -0.074901 -0.492477 0.310739 0.213 Uiso 1 1 calc R U . . .
C122 C 0.3492(19) 0.1183(16) 0.4557(8) 0.065(5) Uani 1 1 d . . . . .
O42 O 0.4745(11) 0.1258(14) 0.4720(5) 0.085(4) Uani 1 1 d . . . . .
N22 N 0.2622(14) 0.1325(15) 0.4922(6) 0.063(4) Uani 1 1 d D . . . .
H2N2 H 0.177(4) 0.142(11) 0.478(5) 0.03(4) Uiso 1 1 d D . . . .
C132 C 0.3092(19) 0.1545(18) 0.5535(8) 0.072(5) Uani 1 1 d . . . . .
H132 H 0.389941 0.201785 0.556112 0.087 Uiso 1 1 calc R U . . .
C142 C 0.210(2) 0.223(2) 0.5760(9) 0.101(8) Uani 1 1 d . . . . .
H14D H 0.242671 0.237037 0.617392 0.152 Uiso 1 1 calc R U . . .
H14F H 0.196753 0.292220 0.554898 0.152 Uiso 1 1 calc R U . . .
H14E H 0.123996 0.184044 0.570354 0.152 Uiso 1 1 calc R U . . .
C152 C 0.357(3) 0.055(2) 0.5881(10) 0.095(7) Uani 1 1 d . . . . .
O52 O 0.434(3) 0.0506(19) 0.6328(8) 0.176(11) Uani 1 1 d . . . . .
O62 O 0.301(2) -0.0347(19) 0.5648(7) 0.146(7) Uani 1 1 d . . . . .
C162 C 0.331(5) -0.139(3) 0.5972(18) 0.22(2) Uani 1 1 d . . . . .
H16D H 0.282319 -0.198752 0.574502 0.325 Uiso 1 1 calc R U . . .
H16F H 0.427435 -0.153570 0.604062 0.325 Uiso 1 1 calc R U . . .
H16E H 0.303601 -0.133525 0.634499 0.325 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 0.0181 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
N3O1 Co N3O2 105.9(5) . . ?
N3O1 Co Br2 110.3(4) . . ?
N3O2 Co Br2 108.0(4) . . ?
N3O1 Co Br1 109.3(4) . . ?
N3O2 Co Br1 108.6(4) . . ?
Br2 Co Br1 114.26(11) . . ?
C2O1 O1O1 C5O1 107.6(13) . . ?
N3O1 C2O1 O1O1 118.4(15) . . ?
N3O1 C2O1 C11 126.9(15) . . ?
O1O1 C2O1 C11 114.6(13) . . ?
C2O1 N3O1 C4O1 105.9(14) . . ?
C2O1 N3O1 Co 135.4(12) . . ?
C4O1 N3O1 Co 118.5(9) . . ?
C1B1 C4O1 N3O1 112.4(15) . . ?
C1B1 C4O1 C5O1 117.3(16) . . ?
N3O1 C4O1 C5O1 102.5(13) . . ?
O1O1 C5O1 C4O1 103.6(14) . . ?
C2B1 C1B1 C6B1 117(2) . . ?
C2B1 C1B1 C4O1 124.2(19) . . ?
C6B1 C1B1 C4O1 118.6(18) . . ?
C1B1 C2B1 C3B1 125(2) . . ?
C2B1 C3B1 C4B1 119(2) . . ?
C5B1 C4B1 C3B1 118(2) . . ?
C6B1 C5B1 C4B1 121(3) . . ?
C5B1 C6B1 C1B1 120(2) . . ?
C61 C11 C21 122.0(16) . . ?
C61 C11 C2O1 118.7(15) . . ?
C21 C11 C2O1 119.2(13) . . ?
C11 C21 C31 120.0(15) . . ?
C41 C31 C71 119.5(16) . . ?
C41 C31 C21 116.6(16) . . ?
C71 C31 C21 123.9(15) . . ?
C51 C41 C31 123.3(17) . . ?
C41 C51 C61 118.3(15) . . ?
C41 C51 C121 117.9(17) . . ?
C61 C51 C121 123.5(16) . . ?
C11 C61 C51 119.7(16) . . ?
O11 C71 N11 119.1(17) . . ?
O11 C71 C31 120.7(16) . . ?
N11 C71 C31 120.2(16) . . ?
C71 N11 C81 123.5(17) . . ?
N11 C81 C101 111.9(16) . . ?
N11 C81 C91 111.6(18) . . ?
C101 C81 C91 110.8(17) . . ?
O21 C101 O31 121(2) . . ?
O21 C101 C81 125(2) . . ?
O31 C101 C81 114.4(18) . . ?
C101 O31 C111 120(2) . . ?
O41 C121 N21 122.3(16) . . ?
O41 C121 C51 121.3(16) . . ?
N21 C121 C51 116.4(16) . . ?
C121 N21 C131 120.3(16) . . ?
N21 C131 C141 110.7(19) . . ?
N21 C131 C151 107.2(16) . . ?
C141 C131 C151 111(2) . . ?
O51 C151 O61 126(2) . . ?
O51 C151 C131 126(2) . . ?
O61 C151 C131 108(2) . . ?
C151 O61 C161 118(2) . . ?
C2O2 O1O2 C5O2 105.5(14) . . ?
N3O2 C2O2 O1O2 119.3(17) . . ?
N3O2 C2O2 C12 126.6(17) . . ?
O1O2 C2O2 C12 113.7(16) . . ?
C2O2 N3O2 C4O2 107.7(15) . . ?
C2O2 N3O2 Co 130.2(13) . . ?
C4O2 N3O2 Co 120.7(11) . . ?
C1B2 C4O2 N3O2 113.7(14) . . ?
C1B2 C4O2 C5O2 116.1(17) . . ?
N3O2 C4O2 C5O2 101.8(14) . . ?
O1O2 C5O2 C4O2 105.5(15) . . ?
C2B2 C1B2 C6B2 114.5(17) . . ?
C2B2 C1B2 C4O2 123.3(18) . . ?
C6B2 C1B2 C4O2 122.1(17) . . ?
C3B2 C2B2 C1B2 124(2) . . ?
C2B2 C3B2 C4B2 119(2) . . ?
C5B2 C4B2 C3B2 118(2) . . ?
C6B2 C5B2 C4B2 125(2) . . ?
C5B2 C6B2 C1B2 119(2) . . ?
C22 C12 C62 120.9(15) . . ?
C22 C12 C2O2 121.9(15) . . ?
C62 C12 C2O2 117.1(15) . . ?
C12 C22 C32 120.6(15) . . ?
C42 C32 C22 118.7(15) . . ?
C42 C32 C72 117.5(14) . . ?
C22 C32 C72 123.7(14) . . ?
C32 C42 C52 121.0(15) . . ?
C62 C52 C42 118.8(15) . . ?
C62 C52 C122 119.2(16) . . ?
C42 C52 C122 121.8(15) . . ?
C12 C62 C52 119.6(16) . . ?
O12 C72 N12 120.5(17) . . ?
O12 C72 C32 120.9(16) . . ?
N12 C72 C32 118.4(15) . . ?
C72 N12 C82 123.3(15) . . ?
N12 C82 C102 111.5(16) . . ?
N12 C82 C92 112.7(16) . . ?
C102 C82 C92 108.5(16) . . ?
O22 C102 O32 124.7(19) . . ?
O22 C102 C82 123.4(19) . . ?
O32 C102 C82 111.6(18) . . ?
C102 O32 C112 115.3(19) . . ?
O42 C122 N22 123.3(16) . . ?
O42 C122 C52 119.4(15) . . ?
N22 C122 C52 117.2(16) . . ?
C122 N22 C132 121.8(14) . . ?
N22 C132 C152 113.4(18) . . ?
N22 C132 C142 110.5(16) . . ?
C152 C132 C142 115.6(19) . . ?
O52 C152 O62 119(3) . . ?
O52 C152 C132 128(3) . . ?
O62 C152 C132 113(2) . . ?
C152 O62 C162 119(2) . . ?
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
Co N3O1 2.000(14) . ?
Co N3O2 2.040(15) . ?
Co Br2 2.368(3) . ?
Co Br1 2.376(3) . ?
O1O1 C2O1 1.311(19) . ?
O1O1 C5O1 1.47(2) . ?
C2O1 N3O1 1.309(19) . ?
C2O1 C11 1.48(2) . ?
N3O1 C4O1 1.52(2) . ?
C4O1 C1B1 1.45(3) . ?
C4O1 C5O1 1.55(2) . ?
C1B1 C2B1 1.34(2) . ?
C1B1 C6B1 1.42(3) . ?
C2B1 C3B1 1.34(3) . ?
C3B1 C4B1 1.42(4) . ?
C4B1 C5B1 1.38(4) . ?
C5B1 C6B1 1.38(3) . ?
C11 C61 1.349(19) . ?
C11 C21 1.37(2) . ?
C21 C31 1.46(2) . ?
C31 C41 1.38(2) . ?
C31 C71 1.46(2) . ?
C41 C51 1.37(2) . ?
C51 C61 1.44(2) . ?
C51 C121 1.47(2) . ?
C71 O11 1.24(2) . ?
C71 N11 1.34(2) . ?
N11 C81 1.45(2) . ?
C81 C101 1.47(3) . ?
C81 C91 1.49(3) . ?
C101 O21 1.20(2) . ?
C101 O31 1.29(2) . ?
O31 C111 1.43(3) . ?
C121 O41 1.22(2) . ?
C121 N21 1.38(2) . ?
N21 C131 1.47(2) . ?
C131 C141 1.51(4) . ?
C131 C151 1.54(3) . ?
C151 O51 1.16(2) . ?
C151 O61 1.29(2) . ?
O61 C161 1.39(3) . ?
O1O2 C2O2 1.31(2) . ?
O1O2 C5O2 1.47(2) . ?
C2O2 N3O2 1.27(2) . ?
C2O2 C12 1.51(2) . ?
N3O2 C4O2 1.49(2) . ?
C4O2 C1B2 1.42(2) . ?
C4O2 C5O2 1.52(3) . ?
C1B2 C2B2 1.42(2) . ?
C1B2 C6B2 1.42(3) . ?
C2B2 C3B2 1.35(3) . ?
C3B2 C4B2 1.39(3) . ?
C4B2 C5B2 1.34(3) . ?
C5B2 C6B2 1.33(3) . ?
C12 C22 1.36(2) . ?
C12 C62 1.38(2) . ?
C22 C32 1.42(2) . ?
C32 C42 1.35(2) . ?
C32 C72 1.51(2) . ?
C42 C52 1.42(2) . ?
C52 C62 1.39(2) . ?
C52 C122 1.49(2) . ?
C72 O12 1.179(18) . ?
C72 N12 1.32(2) . ?
N12 C82 1.40(2) . ?
C82 C102 1.49(3) . ?
C82 C92 1.50(2) . ?
C102 O22 1.20(2) . ?
C102 O32 1.35(2) . ?
O32 C112 1.44(3) . ?
C122 O42 1.24(2) . ?
C122 N22 1.35(2) . ?
N22 C132 1.42(2) . ?
C132 C152 1.46(3) . ?
C132 C142 1.47(3) . ?
C152 O52 1.16(3) . ?
C152 O62 1.29(3) . ?
O62 C162 1.46(4) . ?
