# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co2-br
_database_code_depnum_ccdc_archive 'CCDC 2193931'
loop_
_audit_author_name
_audit_author_address
'LuoTong Kai'
;JiangXi University
China
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.18 svn.r64d69d6c for OlexSys, GUI svn.r6354)
;
_chemical_formula_moiety         'C24 H26 Br2 Cl2 Co2 N4 O2'
_chemical_formula_sum            'C24 H26 Br2 Cl2 Co2 N4 O2'
_chemical_formula_weight         753.094
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.8457(19)
_cell_length_b                   10.6763(19)
_cell_length_c                   14.355(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.832(6)
_cell_angle_gamma                90
_cell_volume                     1358.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2829
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.98
_exptl_absorpt_coefficient_mu    4.390
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       Block
_exptl_crystal_F_000             749.443
_diffrn_reflns_av_R_equivalents  0.1454
_diffrn_reflns_av_unetI/netI     0.1201
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20038
_diffrn_reflns_point_group_measured_fraction_full 0.9992
_diffrn_reflns_point_group_measured_fraction_max 0.9965
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.87
_diffrn_ambient_temperature      293.00
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1787
_reflns_number_total             3125
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.8669
_refine_diff_density_min         -1.7114
_refine_diff_density_rms         0.4475
_refine_ls_d_res_high            0.7686
_refine_ls_d_res_low             7.0914
_refine_ls_goodness_of_fit_ref   1.0793
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.1050
_refine_ls_restrained_S_all      1.0793
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1099P)²+19.4640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2855
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C1(H1a,H1b), C2(H2a,H2b), C4(H4a,H4b), C3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C9(H9)
;
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_refinement_flags_posn
Br1 Br 1.0021(2) 0.31184(18) 0.10930(14) 0.0625(6) Uani 1.000000 .
Co1 Co 0.61809(19) 0.63457(15) 0.37857(12) 0.0295(5) Uani 1.000000 .
Cl1 Cl 0.6647(5) 0.8246(3) 0.4479(3) 0.0555(10) Uani 1.000000 .
O1 O 0.7754(10) 0.5156(9) 0.4050(6) 0.038(2) Uani 1.000000 .
N2 N 0.5310(11) 0.6200(9) 0.2271(7) 0.030(2) Uani 1.000000 .
N1 N 0.4366(11) 0.5709(9) 0.4019(7) 0.026(2) Uani 1.000000 .
C7 C 0.7431(14) 0.5029(11) 0.2300(9) 0.028(3) Uani 1.000000 .
C6 C 0.5980(15) 0.5644(12) 0.1796(10) 0.034(3) Uani 1.000000 .
C8 C 0.8185(13) 0.4758(11) 0.3358(9) 0.029(3) Uani 1.000000 .
C10 C 1.0030(14) 0.3492(13) 0.3048(10) 0.037(3) Uani 1.000000 .
H10 H 1.0881(14) 0.2983(13) 0.3295(10) 0.044(4) Uiso 1.000000 R
C12 C 0.8058(15) 0.4551(12) 0.1642(9) 0.035(3) Uani 1.000000 .
H12 H 0.7617(15) 0.4763(12) 0.0944(9) 0.043(4) Uiso 1.000000 R
C5 C 0.3728(15) 0.6588(11) 0.1678(9) 0.034(3) Uani 1.000000 .
H5a H 0.3641(15) 0.7482(11) 0.1761(9) 0.041(3) Uiso 1.000000 R
H5b H 0.3409(15) 0.6419(11) 0.0949(9) 0.041(3) Uiso 1.000000 R
C1 C 0.4385(15) 0.6175(11) 0.5006(9) 0.032(3) Uani 1.000000 .
H1a H 0.4426(15) 0.7083(11) 0.5015(9) 0.039(3) Uiso 1.000000 R
H1b H 0.3454(15) 0.5929(11) 0.5034(9) 0.039(3) Uiso 1.000000 R
C11 C 0.9272(14) 0.3799(13) 0.2014(10) 0.036(3) Uani 1.000000 .
C2 C 0.4299(15) 0.4323(11) 0.4052(10) 0.034(3) Uani 1.000000 .
H2a H 0.3363(15) 0.4070(11) 0.4068(10) 0.041(4) Uiso 1.000000 R
H2b H 0.4316(15) 0.3975(11) 0.3433(10) 0.041(4) Uiso 1.000000 R
C9 C 0.9457(13) 0.3982(11) 0.3707(10) 0.032(3) Uani 1.000000 .
H9 H 0.9941(13) 0.3783(11) 0.4407(10) 0.038(3) Uiso 1.000000 R
C4 C 0.2724(14) 0.5897(12) 0.2046(10) 0.034(3) Uani 1.000000 .
H4a H 0.1683(14) 0.6073(12) 0.1572(10) 0.041(3) Uiso 1.000000 R
H4b H 0.2884(14) 0.5005(12) 0.2008(10) 0.041(3) Uiso 1.000000 R
C3 C 0.2948(14) 0.6205(12) 0.3152(10) 0.038(3) Uani 1.000000 .
H3a H 0.2091(14) 0.5878(12) 0.3238(10) 0.046(4) Uiso 1.000000 R
H3b H 0.2938(14) 0.7109(12) 0.3219(10) 0.046(4) Uiso 1.000000 R


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 C11 1.916(11) . ?
Co1 Cl1 2.218(4) . ?
Co1 O1 1.909(9) . ?
Co1 N2 1.966(10) . ?
Co1 N1 2.071(9) . ?
O1 C8 1.310(14) . ?
N2 C6 1.282(14) . ?
N2 C5 1.472(16) . ?
N1 C1 1.495(13) . ?
N1 C2 1.483(15) . ?
N1 C3 1.505(16) . ?
C7 C6 1.448(17) . ?
C7 C8 1.399(16) . ?
C7 C12 1.429(16) . ?
C8 C9 1.399(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(19) . ?
C10 C9 1.397(17) . ?
C12 H12 0.9300 . ?
C12 C11 1.342(18) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C5 C4 1.502(17) . ?
C1 H1a 0.9700 . ?
C1 H1b 0.9700 . ?
C1 C2 1.505(18) 3_666 ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C9 H9 0.9300 . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C4 C3 1.540(17) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?

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 Cl1 121.9(3) . . ?
N2 Co1 Cl1 118.3(3) . . ?
N2 Co1 O1 95.3(4) . . ?
N1 Co1 Cl1 104.6(3) . . ?
N1 Co1 O1 115.6(4) . . ?
N1 Co1 N2 99.3(4) . . ?
C8 O1 Co1 124.6(7) . . ?
C6 N2 Co1 123.2(9) . . ?
C5 N2 Co1 117.3(7) . . ?
C5 N2 C6 118.9(10) . . ?
C1 N1 Co1 112.9(7) . . ?
C2 N1 Co1 112.7(7) . . ?
C2 N1 C1 106.5(9) . . ?
C3 N1 Co1 107.8(7) . . ?
C3 N1 C1 106.9(9) . . ?
C3 N1 C2 109.8(10) . . ?
C8 C7 C6 125.3(10) . . ?
C12 C7 C6 116.6(10) . . ?
C12 C7 C8 117.8(11) . . ?
C7 C6 N2 124.7(11) . . ?
C7 C8 O1 124.2(11) . . ?
C9 C8 O1 117.1(10) . . ?
C9 C8 C7 118.7(11) . . ?
C11 C10 H10 121.6(7) . . ?
C9 C10 H10 121.6(8) . . ?
C9 C10 C11 116.8(12) . . ?
H12 C12 C7 119.5(7) . . ?
C11 C12 C7 121.1(11) . . ?
C11 C12 H12 119.5(7) . . ?
H5a C5 N2 109.5(6) . . ?
H5b C5 N2 109.5(6) . . ?
H5b C5 H5a 108.1 . . ?
C4 C5 N2 110.6(9) . . ?
C4 C5 H5a 109.5(7) . . ?
C4 C5 H5b 109.5(7) . . ?
H1a C1 N1 109.1(6) . . ?
H1b C1 N1 109.1(6) . . ?
H1b C1 H1a 107.8 . . ?
C2 C1 N1 112.6(9) 3_666 . ?
C2 C1 H1a 109.1(6) 3_666 . ?
C2 C1 H1b 109.1(6) 3_666 . ?
C10 C11 Br1 117.5(10) . . ?
C12 C11 Br1 119.7(10) . . ?
C12 C11 C10 122.8(11) . . ?
C1 C2 N1 110.4(10) 3_666 . ?
H2a C2 N1 109.6(6) . . ?
H2a C2 C1 109.6(6) . 3_666 ?
H2b C2 N1 109.6(6) . . ?
H2b C2 C1 109.6(6) . 3_666 ?
H2b C2 H2a 108.1 . . ?
C10 C9 C8 122.8(12) . . ?
H9 C9 C8 118.6(7) . . ?
H9 C9 C10 118.6(8) . . ?
H4a C4 C5 108.3(7) . . ?
H4b C4 C5 108.3(7) . . ?
H4b C4 H4a 107.4 . . ?
C3 C4 C5 115.9(11) . . ?
C3 C4 H4a 108.3(7) . . ?
C3 C4 H4b 108.3(7) . . ?
C4 C3 N1 116.2(9) . . ?
H3a C3 N1 108.2(6) . . ?
H3a C3 C4 108.2(7) . . ?
H3b C3 N1 108.2(6) . . ?
H3b C3 C4 108.2(7) . . ?
H3b C3 H3a 107.4 . . ?

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
_geom_torsion_publ_flag
Br1 C11 C10 C9 -179.1(9) . . . . ?
Br1 C11 C12 C7 177.2(9) . . . . ?
Co1 O1 C8 C7 -8.4(11) . . . . ?
Co1 O1 C8 C9 173.7(9) . . . . ?
Co1 N2 C6 C7 1.6(11) . . . . ?
Co1 N2 C5 C4 -55.3(8) . . . . ?
Co1 N1 C1 C2 -65.3(8) . . . 3_666 ?
Co1 N1 C2 C1 66.9(7) . . . 3_666 ?
Co1 N1 C3 C4 55.3(8) . . . . ?
O1 C8 C7 C6 -8.2(15) . . . . ?
O1 C8 C7 C12 178.6(12) . . . . ?
O1 C8 C9 C10 179.8(10) . . . . ?
N2 C6 C7 C8 11.8(16) . . . . ?
N2 C6 C7 C12 -174.9(13) . . . . ?
N2 C5 C4 C3 67.0(11) . . . . ?
N1 C1 C2 N1 -61.1(9) . . 3_666 3_666 ?
N1 C2 C1 N1 61.1(9) . . 3_666 3_666 ?
N1 C3 C4 C5 -72.3(12) . . . . ?
C7 C8 C9 C10 1.8(14) . . . . ?
C7 C12 C11 C10 -3.2(14) . . . . ?
C8 C9 C10 C11 -0.6(14) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_systematic        '[Co2L2Cl2]'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l_a
_database_code_depnum_ccdc_archive 'CCDC 2193932'
loop_
_audit_author_name
_audit_author_address
'LuoTong Kai'
;JiangXi University
China
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.18 svn.r64d69d6c for OlexSys, GUI svn.r6354)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Co2L1(acac)2]?2MeCN'
_chemical_formula_moiety         'C24 H30 Cl2 Co2 N4 O2, 2(C2 H3 N)'
_chemical_formula_sum            'C28 H36 Cl2 Co2 N6 O2'
_chemical_formula_weight         677.39
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3125(4)
_cell_length_b                   9.9783(6)
_cell_length_c                   11.6624(7)
_cell_angle_alpha                71.043(2)
_cell_angle_beta                 80.280(2)
_cell_angle_gamma                77.336(2)
_cell_volume                     780.82(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8483
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             350
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9962
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         3.581
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3028
_reflns_number_total             3381
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3381
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.5992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C12(H12), C10(H10), C11(H11)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.41118(4) 0.24354(3) 0.18022(3) 0.04000(12) Uani 1 1 d . . . . .
Cl1 Cl 0.14301(9) 0.19872(7) 0.14571(7) 0.0612(2) Uani 1 1 d . . . . .
O1 O 0.4065(2) 0.31749(18) 0.31052(15) 0.0483(4) Uani 1 1 d . . . . .
N1 N 0.5354(2) 0.34668(18) 0.00963(16) 0.0357(4) Uani 1 1 d . . . . .
N2 N 0.6268(3) 0.08738(19) 0.2237(2) 0.0458(4) Uani 1 1 d . . . . .
C1 C 0.6856(3) 0.4220(2) 0.0164(2) 0.0378(4) Uani 1 1 d . . . . .
H1A H 0.749514 0.457746 -0.064445 0.045 Uiso 1 1 calc R U . . .
H1B H 0.777721 0.354545 0.067819 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5013(3) 0.2536(2) 0.4052(2) 0.0447(5) Uani 1 1 d . . . . .
C2 C 0.3959(3) 0.4540(2) -0.0676(2) 0.0378(4) Uani 1 1 d . . . . .
H2A H 0.295011 0.407816 -0.072568 0.045 Uiso 1 1 calc R U . . .
H2B H 0.456432 0.490267 -0.149460 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6424(3) 0.1287(3) 0.4158(2) 0.0469(5) Uani 1 1 d . . . . .
C3 C 0.6153(3) 0.2321(3) -0.0507(2) 0.0495(6) Uani 1 1 d . . . . .
H3A H 0.668047 0.277525 -0.132761 0.059 Uiso 1 1 calc R U . . .
H3B H 0.512453 0.189029 -0.057672 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7007(3) 0.0563(2) 0.3237(3) 0.0510(6) Uani 1 1 d . . . . .
H6 H 0.801354 -0.020222 0.337841 0.061 Uiso 1 1 calc R U . . .
C4 C 0.7664(4) 0.1118(3) 0.0123(3) 0.0564(7) Uani 1 1 d . . . . .
H4A H 0.821210 0.054834 -0.042450 0.068 Uiso 1 1 calc R U . . .
H4B H 0.865444 0.155566 0.023673 0.068 Uiso 1 1 calc R U . . .
C9 C 0.4635(4) 0.3140(3) 0.5016(2) 0.0599(7) Uani 1 1 d . . . . .
H9 H 0.371345 0.395858 0.496410 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7346(4) 0.0721(3) 0.5239(3) 0.0656(8) Uani 1 1 d . . . . .
H12 H 0.826389 -0.010376 0.532582 0.079 Uiso 1 1 calc R U . . .
C5 C 0.7058(4) 0.0110(3) 0.1338(3) 0.0628(7) Uani 1 1 d . . . . .
H5A H 0.612257 -0.038301 0.123273 0.075 Uiso 1 1 calc R U . . .
H5B H 0.813606 -0.060986 0.163738 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5586(5) 0.2560(4) 0.6035(3) 0.0756(9) Uani 1 1 d . . . . .
H10 H 0.530989 0.299917 0.665034 0.091 Uiso 1 1 calc R U . . .
C11 C 0.6930(5) 0.1350(4) 0.6158(3) 0.0783(10) Uani 1 1 d . . . . .
H11 H 0.755485 0.095611 0.685595 0.094 Uiso 1 1 calc R U . . .
C14 C -0.0329(6) 0.5451(5) 0.3112(4) 0.0935(12) Uani 1 1 d . . . . .
C13 C -0.0525(6) 0.4001(5) 0.3747(5) 0.1005(13) Uani 1 1 d . . . . .
H13A H -0.016982 0.343398 0.319263 0.151 Uiso 1 1 calc R U . . .
H13B H -0.181290 0.396666 0.408126 0.151 Uiso 1 1 calc R U . . .
H13C H 0.027433 0.362389 0.439400 0.151 Uiso 1 1 calc R U . . .
N3 N -0.0117(8) 0.6589(6) 0.2658(6) 0.173(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.2305(6) . ?
Co1 O1 1.8855(16) . ?
Co1 N1 2.0766(19) . ?
Co1 N2 1.9621(18) . ?
O1 C8 1.309(3) . ?
N1 C1 1.486(2) . ?
N1 C2 1.485(3) . ?
N1 C3 1.495(3) . ?
N2 C6 1.285(3) . ?
N2 C5 1.462(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.510(3) 2_665 ?
C8 C7 1.418(3) . ?
C8 C9 1.403(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C7 C6 1.440(4) . ?
C7 C12 1.422(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.523(3) . ?
C6 H6 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.508(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.370(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.363(5) . ?
C11 H11 0.9300 . ?
C14 C13 1.422(6) . ?
C14 N3 1.119(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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 Cl1 118.50(6) . . ?
O1 Co1 N1 118.69(7) . . ?
O1 Co1 N2 96.39(8) . . ?
N1 Co1 Cl1 105.29(5) . . ?
N2 Co1 Cl1 120.61(6) . . ?
N2 Co1 N1 95.78(8) . . ?
C8 O1 Co1 125.19(15) . . ?
C1 N1 Co1 112.79(13) . . ?
C1 N1 C3 110.48(16) . . ?
C2 N1 Co1 112.14(13) . . ?
C2 N1 C1 107.71(16) . . ?
C2 N1 C3 107.60(16) . . ?
C3 N1 Co1 106.02(15) . . ?
C6 N2 Co1 122.38(17) . . ?
C6 N2 C5 121.0(2) . . ?
C5 N2 Co1 116.54(17) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 110.95(16) . 2_665 ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 2_665 . ?
C2 C1 H1B 109.4 2_665 . ?
O1 C8 C7 124.3(2) . . ?
O1 C8 C9 117.9(2) . . ?
C9 C8 C7 117.7(2) . . ?
N1 C2 C1 111.25(16) . 2_665 ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2A 109.4 2_665 . ?
C1 C2 H2B 109.4 2_665 . ?
H2A C2 H2B 108.0 . . ?
C8 C7 C6 124.4(2) . . ?
C8 C7 C12 118.0(3) . . ?
C12 C7 C6 117.6(2) . . ?
N1 C3 H3A 108.2 . . ?
N1 C3 H3B 108.2 . . ?
N1 C3 C4 116.39(19) . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
N2 C6 C7 126.2(2) . . ?
N2 C6 H6 116.9 . . ?
C7 C6 H6 116.9 . . ?
C3 C4 H4A 108.0 . . ?
C3 C4 H4B 108.0 . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 C3 117.1(2) . . ?
C5 C4 H4A 108.0 . . ?
C5 C4 H4B 108.0 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C7 C12 H12 118.9 . . ?
C11 C12 C7 122.2(3) . . ?
C11 C12 H12 118.9 . . ?
N2 C5 C4 111.87(19) . . ?
N2 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.1(3) . . ?
C10 C11 H11 120.5 . . ?
N3 C14 C13 176.4(7) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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
_geom_torsion_publ_flag
Co1 O1 C8 C7 9.4(3) . . . . ?
Co1 O1 C8 C9 -171.86(17) . . . . ?
Co1 N1 C1 C2 -66.26(19) . . . 2_665 ?
Co1 N1 C2 C1 66.47(18) . . . 2_665 ?
Co1 N1 C3 C4 -61.3(2) . . . . ?
Co1 N2 C6 C7 -0.9(3) . . . . ?
Co1 N2 C5 C4 56.9(3) . . . . ?
Cl1 Co1 O1 C8 118.46(17) . . . . ?
O1 C8 C7 C6 0.4(4) . . . . ?
O1 C8 C7 C12 179.4(2) . . . . ?
O1 C8 C9 C10 -178.7(3) . . . . ?
N1 Co1 O1 C8 -111.81(18) . . . . ?
N1 C3 C4 C5 67.6(3) . . . . ?
N2 Co1 O1 C8 -11.62(19) . . . . ?
C1 N1 C2 C1 -58.2(2) . . . 2_665 ?
C1 N1 C3 C4 61.2(3) . . . . ?
C8 C7 C6 N2 -4.9(4) . . . . ?
C8 C7 C12 C11 -0.7(4) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C2 N1 C1 C2 58.0(2) . . . 2_665 ?
C2 N1 C3 C4 178.5(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C7 C12 C11 C10 0.0(5) . . . . ?
C3 N1 C1 C2 175.29(19) . . . 2_665 ?
C3 N1 C2 C1 -177.32(19) . . . 2_665 ?
C3 C4 C5 N2 -59.7(3) . . . . ?
C6 N2 C5 C4 -120.5(2) . . . . ?
C6 C7 C12 C11 178.4(2) . . . . ?
C9 C8 C7 C6 -178.4(2) . . . . ?
C9 C8 C7 C12 0.7(3) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C12 C7 C6 N2 176.1(2) . . . . ?
C5 N2 C6 C7 176.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q
_database_code_depnum_ccdc_archive 'CCDC 2263023'
loop_
_audit_author_name
_audit_author_address
'LuoTong Kai'
;JiangXi University
China
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2023-04-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.18 svn.r64d69d6c for OlexSys, GUI svn.r6354)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        '[Co2L2(acac)2]2'
_chemical_formula_moiety         '2(C34 H42 Br2 Co2 N4 O6)'
_chemical_formula_sum            'C68 H84 Br4 Co4 N8 O12'
_chemical_formula_weight         1760.79
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   18.0168(10)
_cell_length_b                   22.4384(13)
_cell_length_c                   9.4282(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.955(2)
_cell_angle_gamma                90
_cell_volume                     3783.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            55799
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         2.955
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4504
_reflns_number_total             8721
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+7.0253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1305
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C10(H10A,H10B), C9(H9A,H9B), C29(H29A,H29B),
 C28(H28A,H28B), C8(H8A,H8B), C27(H27A,H27B), C26(H26A,H26B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C2(H2), C5(H5), C24(H24), C19(H19), C22(H22), C20(H20),
 C15(H15), C32(H32)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C), C13(H13A,H13B,
 H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.21044(4) 0.19147(3) 0.73434(7) 0.0758(2) Uani 1 1 d . . . . .
Co1 Co -0.08310(4) 0.09150(3) 0.15304(7) 0.04402(19) Uani 1 1 d . . . . .
Co2 Co 0.61785(4) 0.42797(4) 0.17704(8) 0.0567(2) Uani 1 1 d . . . . .
Br2 Br 0.33462(4) 0.27328(4) 0.56212(9) 0.1114(3) Uani 1 1 d . . . . .
O3 O -0.02546(17) 0.06983(14) 0.3323(3) 0.0451(8) Uani 1 1 d . . . . .
O2 O -0.16085(18) 0.02631(16) 0.1624(4) 0.0548(9) Uani 1 1 d . . . . .
O5 O 0.56189(18) 0.43296(16) 0.3403(4) 0.0576(10) Uani 1 1 d . . . . .
O4 O 0.66959(19) 0.50693(18) 0.2222(4) 0.0676(11) Uani 1 1 d . . . . .
N1 N -0.0322(2) 0.06019(17) -0.0302(4) 0.0407(10) Uani 1 1 d . . . . .
N2 N -0.0141(2) 0.16644(18) 0.1457(5) 0.0487(11) Uani 1 1 d . . . . .
O1 O -0.1665(2) 0.14628(18) 0.0880(5) 0.0827(13) Uani 1 1 d . . . . .
N3 N 0.5513(2) 0.45052(19) -0.0260(4) 0.0486(11) Uani 1 1 d . . . . .
O7 O 0.7131(2) 0.3968(2) 0.1188(5) 0.0833(13) Uani 1 1 d . . . . .
C1 C 0.0282(2) 0.0974(2) 0.4118(5) 0.0373(11) Uani 1 1 d . . . . .
N4 N 0.5754(3) 0.3421(2) 0.1349(6) 0.0673(13) Uani 1 1 d . . . . .
C6 C 0.0588(3) 0.1528(2) 0.3756(5) 0.0411(12) Uani 1 1 d . . . . .
C7 C 0.0366(3) 0.1831(2) 0.2430(6) 0.0482(13) Uani 1 1 d . . . . .
H7 H 0.061729 0.218265 0.226880 0.058 Uiso 1 1 calc R U . . .
C3 C 0.1125(3) 0.0980(2) 0.6319(5) 0.0492(13) Uani 1 1 d . . . . .
H3 H 0.131241 0.079431 0.716919 0.059 Uiso 1 1 calc R U . . .
C11 C -0.0670(3) 0.0044(2) -0.0924(5) 0.0436(12) Uani 1 1 d . . . . .
H11A H -0.049447 -0.002849 -0.184170 0.052 Uiso 1 1 calc R U . . .
H11B H -0.120785 0.009638 -0.108733 0.052 Uiso 1 1 calc R U . . .
C2 C 0.0583(3) 0.0704(2) 0.5404(5) 0.0459(12) Uani 1 1 d . . . . .
H2 H 0.040996 0.033103 0.563965 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1143(3) 0.1797(2) 0.4723(6) 0.0494(13) Uani 1 1 d . . . . .
H5 H 0.133946 0.216327 0.449349 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5132(3) 0.3965(3) 0.3849(6) 0.0544(14) Uani 1 1 d . . . . .
C12 C 0.0493(3) 0.0486(2) -0.0019(5) 0.0452(12) Uani 1 1 d . . . . .
H12A H 0.073860 0.083438 0.043006 0.054 Uiso 1 1 calc R U . . .
H12B H 0.068937 0.042177 -0.092035 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1397(3) 0.1534(2) 0.5982(6) 0.0491(13) Uani 1 1 d . . . . .
C23 C 0.4972(3) 0.3393(3) 0.3252(6) 0.0596(15) Uani 1 1 d . . . . .
C10 C -0.0474(3) 0.1079(2) -0.1410(5) 0.0545(14) Uani 1 1 d . . . . .
H10A H -0.100751 0.115817 -0.153394 0.065 Uiso 1 1 calc R U . . .
H10B H -0.034627 0.092361 -0.230929 0.065 Uiso 1 1 calc R U . . .
C9 C -0.0069(3) 0.1665(2) -0.1116(6) 0.0632(16) Uani 1 1 d . . . . .
H9A H -0.016259 0.191067 -0.196452 0.076 Uiso 1 1 calc R U . . .
H9B H 0.046357 0.158394 -0.096393 0.076 Uiso 1 1 calc R U . . .
C16 C -0.2305(3) 0.0303(3) 0.1262(6) 0.0636(16) Uani 1 1 d . . . . .
C29 C 0.5631(3) 0.5129(2) -0.0679(5) 0.0529(14) Uani 1 1 d . . . . .
H29A H 0.540129 0.518900 -0.165350 0.063 Uiso 1 1 calc R U . . .
H29B H 0.616282 0.520163 -0.065483 0.063 Uiso 1 1 calc R U . . .
C28 C 0.4690(3) 0.4428(2) -0.0277(6) 0.0541(14) Uani 1 1 d . . . . .
H28A H 0.458770 0.402742 0.003388 0.065 Uiso 1 1 calc R U . . .
H28B H 0.444836 0.447614 -0.124680 0.065 Uiso 1 1 calc R U . . .
C24 C 0.5284(3) 0.3155(3) 0.2044(7) 0.0689(17) Uani 1 1 d . . . . .
H24 H 0.513127 0.277587 0.173893 0.083 Uiso 1 1 calc R U . . .
C8 C -0.0273(3) 0.2022(2) 0.0147(6) 0.0622(16) Uani 1 1 d . . . . .
H8A H 0.002735 0.238205 0.025275 0.075 Uiso 1 1 calc R U . . .
H8B H -0.079480 0.213760 -0.001924 0.075 Uiso 1 1 calc R U . . .
C19 C 0.4738(3) 0.4145(3) 0.4962(6) 0.0648(16) Uani 1 1 d . . . . .
H19 H 0.482967 0.452057 0.536003 0.078 Uiso 1 1 calc R U . . .
C27 C 0.5791(3) 0.4117(3) -0.1364(6) 0.0643(16) Uani 1 1 d . . . . .
H27A H 0.632954 0.416198 -0.129937 0.077 Uiso 1 1 calc R U . . .
H27B H 0.558173 0.426059 -0.229815 0.077 Uiso 1 1 calc R U . . .
C22 C 0.4428(3) 0.3036(3) 0.3817(7) 0.0746(19) Uani 1 1 d . . . . .
H22 H 0.431447 0.266160 0.342713 0.090 Uiso 1 1 calc R U . . .
C20 C 0.4219(3) 0.3785(3) 0.5486(6) 0.0733(19) Uani 1 1 d . . . . .
H20 H 0.396799 0.391584 0.623321 0.088 Uiso 1 1 calc R U . . .
C21 C 0.4073(3) 0.3227(4) 0.4903(8) 0.079(2) Uani 1 1 d . . . . .
C31 C 0.7672(4) 0.4272(5) 0.0867(7) 0.087(2) Uani 1 1 d . . . . .
C14 C -0.2355(4) 0.1338(4) 0.0582(8) 0.091(2) Uani 1 1 d . . . . .
C15 C -0.2679(3) 0.0804(4) 0.0764(8) 0.083(2) Uani 1 1 d . . . . .
H15 H -0.319443 0.077678 0.053275 0.100 Uiso 1 1 calc R U . . .
C33 C 0.7305(3) 0.5233(4) 0.1807(7) 0.081(2) Uani 1 1 d . . . . .
C26 C 0.5616(4) 0.3463(3) -0.1277(7) 0.0786(19) Uani 1 1 d . . . . .
H26A H 0.577969 0.326821 -0.210307 0.094 Uiso 1 1 calc R U . . .
H26B H 0.507701 0.341947 -0.135011 0.094 Uiso 1 1 calc R U . . .
C25 C 0.5953(4) 0.3133(3) 0.0042(8) 0.082(2) Uani 1 1 d . . . . .
H25A H 0.577415 0.272467 0.000206 0.099 Uiso 1 1 calc R U . . .
H25B H 0.649293 0.312398 0.006741 0.099 Uiso 1 1 calc R U . . .
C32 C 0.7774(3) 0.4867(5) 0.1119(7) 0.095(3) Uani 1 1 d . . . . .
H32 H 0.819236 0.504309 0.080630 0.114 Uiso 1 1 calc R U . . .
C17 C -0.2749(3) -0.0257(3) 0.1418(9) 0.104(3) Uani 1 1 d . . . . .
H17A H -0.255600 -0.057325 0.088236 0.156 Uiso 1 1 calc R U . . .
H17B H -0.326439 -0.018814 0.106356 0.156 Uiso 1 1 calc R U . . .
H17C H -0.271099 -0.036772 0.240823 0.156 Uiso 1 1 calc R U . . .
C34 C 0.7515(4) 0.5872(4) 0.2110(10) 0.129(3) Uani 1 1 d . . . . .
H34A H 0.712478 0.612723 0.167379 0.193 Uiso 1 1 calc R U . . .
H34B H 0.797252 0.596019 0.172567 0.193 Uiso 1 1 calc R U . . .
H34C H 0.758255 0.593707 0.312356 0.193 Uiso 1 1 calc R U . . .
C30 C 0.8246(4) 0.3938(5) 0.0128(8) 0.130(4) Uani 1 1 d . . . . .
H30A H 0.802271 0.380977 -0.079810 0.194 Uiso 1 1 calc R U . . .
H30B H 0.841784 0.359747 0.068892 0.194 Uiso 1 1 calc R U . . .
H30C H 0.866067 0.419635 0.002321 0.194 Uiso 1 1 calc R U . . .
C13 C -0.2828(4) 0.1857(4) -0.0010(14) 0.180(5) Uani 1 1 d . . . . .
H13A H -0.264764 0.199948 -0.086508 0.270 Uiso 1 1 calc R U . . .
H13B H -0.279941 0.217148 0.068546 0.270 Uiso 1 1 calc R U . . .
H13C H -0.333807 0.173028 -0.022544 0.270 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C4 1.899(5) . ?
Co1 O3 1.935(3) . ?
Co1 O2 2.035(3) . ?
Co1 N1 2.169(4) . ?
Co1 N2 2.098(4) . ?
Co1 O1 1.980(4) . ?
Co2 O5 1.942(3) . ?
Co2 O4 2.023(4) . ?
Co2 N3 2.191(4) . ?
Co2 O7 1.991(4) . ?
Co2 N4 2.094(5) . ?
Br2 C21 1.902(6) . ?
O3 C1 1.305(5) . ?
O2 C16 1.263(6) . ?
O5 C18 1.305(6) . ?
O4 C33 1.264(6) . ?
N1 C11 1.487(6) . ?
N1 C12 1.483(6) . ?
N1 C10 1.497(6) . ?
N2 C7 1.270(6) . ?
N2 C8 1.468(6) . ?
O1 C14 1.271(7) . ?
N3 C29 1.477(6) . ?
N3 C28 1.491(6) . ?
N3 C27 1.490(6) . ?
O7 C31 1.256(8) . ?
C1 C6 1.418(6) . ?
C1 C2 1.403(6) . ?
N4 C24 1.279(7) . ?
N4 C25 1.474(7) . ?
C6 C7 1.438(7) . ?
C6 C5 1.405(7) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.370(6) . ?
C3 C4 1.387(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.498(6) 3 ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.356(7) . ?
C18 C23 1.418(8) . ?
C18 C19 1.396(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C23 C24 1.432(8) . ?
C23 C22 1.419(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.513(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.517(7) . ?
C16 C15 1.365(9) . ?
C16 C17 1.507(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.503(7) 3_665 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C24 H24 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C20 1.372(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.505(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.341(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(9) . ?
C31 C32 1.365(10) . ?
C31 C30 1.513(9) . ?
C14 C15 1.353(9) . ?
C14 C13 1.509(9) . ?
C15 H15 0.9300 . ?
C33 C32 1.394(10) . ?
C33 C34 1.501(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.510(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C32 H32 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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 O2 94.64(14) . . ?
O3 Co1 N1 112.35(14) . . ?
O3 Co1 N2 88.43(15) . . ?
O3 Co1 O1 137.15(17) . . ?
O2 Co1 N1 99.30(14) . . ?
O2 Co1 N2 172.68(15) . . ?
N2 Co1 N1 85.63(15) . . ?
O1 Co1 O2 87.66(16) . . ?
O1 Co1 N1 109.42(17) . . ?
O1 Co1 N2 85.58(17) . . ?
O5 Co2 O4 93.03(15) . . ?
O5 Co2 N3 113.40(15) . . ?
O5 Co2 O7 141.83(17) . . ?
O5 Co2 N4 89.48(18) . . ?
O4 Co2 N3 99.85(15) . . ?
O4 Co2 N4 173.96(17) . . ?
O7 Co2 O4 88.57(18) . . ?
O7 Co2 N3 103.82(16) . . ?
O7 Co2 N4 86.1(2) . . ?
N4 Co2 N3 84.16(17) . . ?
C1 O3 Co1 131.6(3) . . ?
C16 O2 Co1 127.2(4) . . ?
C18 O5 Co2 130.7(4) . . ?
C33 O4 Co2 125.8(5) . . ?
C11 N1 Co1 112.8(3) . . ?
C11 N1 C10 107.0(4) . . ?
C12 N1 Co1 114.7(3) . . ?
C12 N1 C11 106.5(4) . . ?
C12 N1 C10 110.1(4) . . ?
C10 N1 Co1 105.4(3) . . ?
C7 N2 Co1 126.2(4) . . ?
C7 N2 C8 118.4(4) . . ?
C8 N2 Co1 115.4(3) . . ?
C14 O1 Co1 128.1(4) . . ?
C29 N3 Co2 111.8(3) . . ?
C29 N3 C28 106.4(4) . . ?
C29 N3 C27 107.2(4) . . ?
C28 N3 Co2 114.9(3) . . ?
C27 N3 Co2 106.3(3) . . ?
C27 N3 C28 110.0(4) . . ?
C31 O7 Co2 126.6(5) . . ?
O3 C1 C6 124.0(4) . . ?
O3 C1 C2 118.3(4) . . ?
C2 C1 C6 117.7(4) . . ?
C24 N4 Co2 125.5(5) . . ?
C24 N4 C25 117.9(6) . . ?
C25 N4 Co2 116.2(4) . . ?
C1 C6 C7 123.3(5) . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C7 117.5(4) . . ?
N2 C7 C6 126.0(5) . . ?
N2 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(5) . . ?
C4 C3 H3 119.8 . . ?
N1 C11 H11A 109.1 . . ?
N1 C11 H11B 109.1 . . ?
N1 C11 C12 112.7(4) . 3 ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 3 . ?
C12 C11 H11B 109.1 3 . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
O5 C18 C23 123.5(5) . . ?
O5 C18 C19 118.9(5) . . ?
C19 C18 C23 117.5(5) . . ?
N1 C12 C11 112.4(4) . 3 ?
N1 C12 H12A 109.1 . . ?
N1 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 3 . ?
C11 C12 H12B 109.1 3 . ?
H12A C12 H12B 107.9 . . ?
C3 C4 Br1 118.4(4) . . ?
C5 C4 Br1 121.6(4) . . ?
C5 C4 C3 120.0(5) . . ?
C18 C23 C24 124.8(5) . . ?
C18 C23 C22 118.6(6) . . ?
C22 C23 C24 116.4(6) . . ?
N1 C10 H10A 108.1 . . ?
N1 C10 H10B 108.1 . . ?
N1 C10 C9 116.7(4) . . ?
H10A C10 H10B 107.3 . . ?
C9 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C10 C9 C8 116.5(5) . . ?
H9A C9 H9B 107.3 . . ?
C8 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
O2 C16 C15 125.7(6) . . ?
O2 C16 C17 115.9(6) . . ?
C15 C16 C17 118.4(6) . . ?
N3 C29 H29A 109.0 . . ?
N3 C29 H29B 109.0 . . ?
N3 C29 C28 112.8(4) . 3_665 ?
H29A C29 H29B 107.8 . . ?
C28 C29 H29A 109.0 3_665 . ?
C28 C29 H29B 109.0 3_665 . ?
N3 C28 C29 111.8(4) . 3_665 ?
N3 C28 H28A 109.3 . . ?
N3 C28 H28B 109.3 . . ?
C29 C28 H28A 109.3 3_665 . ?
C29 C28 H28B 109.3 3_665 . ?
H28A C28 H28B 107.9 . . ?
N4 C24 C23 125.7(6) . . ?
N4 C24 H24 117.2 . . ?
C23 C24 H24 117.2 . . ?
N2 C8 C9 109.9(4) . . ?
N2 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(6) . . ?
C20 C19 H19 118.9 . . ?
N3 C27 H27A 108.2 . . ?
N3 C27 H27B 108.2 . . ?
N3 C27 C26 116.2(5) . . ?
H27A C27 H27B 107.4 . . ?
C26 C27 H27A 108.2 . . ?
C26 C27 H27B 108.2 . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.4(7) . . ?
C21 C22 H22 119.3 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(6) . . ?
C21 C20 H20 120.1 . . ?
C22 C21 Br2 119.8(6) . . ?
C22 C21 C20 120.6(6) . . ?
C20 C21 Br2 119.6(6) . . ?
O7 C31 C32 125.5(7) . . ?
O7 C31 C30 115.9(9) . . ?
C32 C31 C30 118.6(8) . . ?
O1 C14 C15 126.3(6) . . ?
O1 C14 C13 113.9(7) . . ?
C15 C14 C13 119.8(7) . . ?
C16 C15 H15 117.6 . . ?
C14 C15 C16 124.8(6) . . ?
C14 C15 H15 117.6 . . ?
O4 C33 C32 124.8(7) . . ?
O4 C33 C34 115.3(7) . . ?
C32 C33 C34 119.9(6) . . ?
C27 C26 H26A 108.0 . . ?
C27 C26 H26B 108.0 . . ?
C27 C26 C25 117.2(6) . . ?
H26A C26 H26B 107.2 . . ?
C25 C26 H26A 108.0 . . ?
C25 C26 H26B 108.0 . . ?
N4 C25 C26 111.0(5) . . ?
N4 C25 H25A 109.4 . . ?
N4 C25 H25B 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C31 C32 C33 125.5(6) . . ?
C31 C32 H32 117.2 . . ?
C33 C32 H32 117.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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
_geom_torsion_publ_flag
Co1 O3 C1 C6 -2.4(6) . . . . ?
Co1 O3 C1 C2 178.3(3) . . . . ?
Co1 O2 C16 C15 -1.9(9) . . . . ?
Co1 O2 C16 C17 178.8(4) . . . . ?
Co1 N1 C11 C12 -70.4(4) . . . 3 ?
Co1 N1 C12 C11 69.4(4) . . . 3 ?
Co1 N1 C10 C9 69.2(5) . . . . ?
Co1 N2 C7 C6 2.5(7) . . . . ?
Co1 N2 C8 C9 -66.1(5) . . . . ?
Co1 O1 C14 C15 6.1(12) . . . . ?
Co1 O1 C14 C13 -174.8(6) . . . . ?
Co2 O5 C18 C23 7.3(7) . . . . ?
Co2 O5 C18 C19 -171.9(4) . . . . ?
Co2 O4 C33 C32 -8.8(9) . . . . ?
Co2 O4 C33 C34 171.6(5) . . . . ?
Co2 N3 C29 C28 -69.1(4) . . . 3_665 ?
Co2 N3 C28 C29 67.8(5) . . . 3_665 ?
Co2 N3 C27 C26 69.6(5) . . . . ?
Co2 O7 C31 C32 13.6(10) . . . . ?
Co2 O7 C31 C30 -165.9(4) . . . . ?
Co2 N4 C24 C23 -1.2(8) . . . . ?
Co2 N4 C25 C26 -65.1(6) . . . . ?
O3 C1 C6 C7 -3.5(7) . . . . ?
O3 C1 C6 C5 177.3(4) . . . . ?
O3 C1 C2 C3 -177.3(4) . . . . ?
O2 C16 C15 C14 0.1(12) . . . . ?
O5 C18 C23 C24 -3.9(8) . . . . ?
O5 C18 C23 C22 -179.5(5) . . . . ?
O5 C18 C19 C20 -179.9(5) . . . . ?
O4 C33 C32 C31 -4.1(11) . . . . ?
N1 C10 C9 C8 -65.7(6) . . . . ?
O1 C14 C15 C16 -2.3(13) . . . . ?
N3 C27 C26 C25 -63.6(7) . . . . ?
O7 C31 C32 C33 1.7(12) . . . . ?
C1 C6 C7 N2 3.2(8) . . . . ?
C1 C6 C5 C4 0.9(7) . . . . ?
C6 C1 C2 C3 3.4(7) . . . . ?
C6 C5 C4 Br1 -176.4(3) . . . . ?
C6 C5 C4 C3 2.0(7) . . . . ?
C7 N2 C8 C9 114.2(5) . . . . ?
C7 C6 C5 C4 -178.4(5) . . . . ?
C11 N1 C12 C11 -56.2(5) . . . 3 ?
C11 N1 C10 C9 -170.4(4) . . . . ?
C2 C1 C6 C7 175.7(4) . . . . ?
C2 C1 C6 C5 -3.5(6) . . . . ?
C2 C3 C4 Br1 176.3(4) . . . . ?
C2 C3 C4 C5 -2.1(7) . . . . ?
C5 C6 C7 N2 -177.5(5) . . . . ?
C18 C23 C24 N4 0.9(9) . . . . ?
C18 C23 C22 C21 -0.6(9) . . . . ?
C18 C19 C20 C21 -0.4(9) . . . . ?
C12 N1 C11 C12 56.3(5) . . . 3 ?
C12 N1 C10 C9 -55.0(6) . . . . ?
C4 C3 C2 C1 -0.7(7) . . . . ?
C23 C18 C19 C20 0.9(8) . . . . ?
C23 C22 C21 Br2 179.9(4) . . . . ?
C23 C22 C21 C20 1.1(10) . . . . ?
C10 N1 C11 C12 174.1(4) . . . 3 ?
C10 N1 C12 C11 -171.9(4) . . . 3 ?
C10 C9 C8 N2 57.9(7) . . . . ?
C29 N3 C28 C29 -56.4(6) . . . 3_665 ?
C29 N3 C27 C26 -170.7(5) . . . . ?
C28 N3 C29 C28 57.1(6) . . . 3_665 ?
C28 N3 C27 C26 -55.4(6) . . . . ?
C24 N4 C25 C26 108.1(6) . . . . ?
C24 C23 C22 C21 -176.7(6) . . . . ?
C8 N2 C7 C6 -177.9(5) . . . . ?
C19 C18 C23 C24 175.4(5) . . . . ?
C19 C18 C23 C22 -0.3(8) . . . . ?
C19 C20 C21 Br2 -179.4(4) . . . . ?
C19 C20 C21 C22 -0.6(9) . . . . ?
C27 N3 C29 C28 174.8(4) . . . 3_665 ?
C27 N3 C28 C29 -172.3(4) . . . 3_665 ?
C27 C26 C25 N4 55.4(8) . . . . ?
C22 C23 C24 N4 176.7(5) . . . . ?
C25 N4 C24 C23 -173.7(5) . . . . ?
C17 C16 C15 C14 179.4(7) . . . . ?
C34 C33 C32 C31 175.5(7) . . . . ?
C30 C31 C32 C33 -178.9(6) . . . . ?
C13 C14 C15 C16 178.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co2-h(acac)
_database_code_depnum_ccdc_archive 'CCDC 2263022'
loop_
_audit_author_name
_audit_author_address
'LuoTong Kai'
;JiangXi University
China
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.18 svn.r64d69d6c for OlexSys, GUI svn.r6354)
;
_chemical_formula_moiety         'C34 H44 Co2 N4 O6, 2(C2 H3 N)'
_chemical_formula_sum            'C38 H50 Co2 N6 O6'
_chemical_formula_weight         804.724
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.9504(7)
_cell_length_b                   10.6442(8)
_cell_length_c                   11.3733(8)
_cell_angle_alpha                96.093(3)
_cell_angle_beta                 114.410(2)
_cell_angle_gamma                108.736(2)
_cell_volume                     998.14(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6823
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.32
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      .
_exptl_crystal_description       Block
_exptl_crystal_F_000             422.896
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.9600
_diffrn_reflns_Laue_measured_fraction_max 0.9600
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13392
_diffrn_reflns_point_group_measured_fraction_full 0.9600
_diffrn_reflns_point_group_measured_fraction_max 0.9600
_diffrn_reflns_theta_full        25.0046
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.32
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9600
_diffrn_measured_fraction_theta_max 0.9600
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2822
_reflns_number_total             3387
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4347
_refine_diff_density_min         -0.5250
_refine_diff_density_rms         0.0712
_refine_ls_d_res_high            0.8407
_refine_ls_d_res_low             6.1423
_refine_ls_goodness_of_fit_ref   1.0431
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3387
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.0419
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+0.8972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0746
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C6
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C7 \\sim C6: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.001 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C1(H1a,H1b), C3(H3a,H3b), C5(H5a,H5b), C4(H4a,H4b)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C15(H15), C8(H8), C11(H11), C10(H10), C9(H9)
4.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C13(H13a,H13b,H13c), C18(H18a,H18b,H18c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.34004(4) 0.65820(4) 0.22263(4) 0.04344(13) Uani 1.000000 . .
O2 O 0.3538(2) 0.47442(19) 0.1789(2) 0.0580(5) Uani 1.000000 . .
O3 O 0.2791(2) 0.61489(19) 0.35872(19) 0.0543(5) Uani 1.000000 . .
O1 O 0.5620(2) 0.7497(2) 0.2450(2) 0.0596(6) Uani 1.000000 . .
N1 N 0.1412(2) 0.6267(2) 0.0284(2) 0.0401(5) Uani 1.000000 . .
N2 N 0.3465(2) 0.8538(2) 0.2705(2) 0.0474(6) Uani 1.000000 . .
C2 C -0.0034(3) 0.6300(3) 0.0353(3) 0.0426(7) Uani 1.000000 . .
H2a H 0.0285(3) 0.7129(3) 0.1026(3) 0.0511(8) Uiso 1.000000 R .
H2b H -0.0786(3) 0.6337(3) -0.0507(3) 0.0511(8) Uiso 1.000000 R .
C1 C 0.0854(3) 0.4941(3) -0.0699(3) 0.0455(7) Uani 1.000000 . .
H1a H 0.0112(3) 0.4948(3) -0.1579(3) 0.0546(8) Uiso 1.000000 R .
H1b H 0.1774(3) 0.4864(3) -0.0752(3) 0.0546(8) Uiso 1.000000 R .
C7 C 0.2716(3) 0.8265(3) 0.4466(3) 0.0502(7) Uani 1.000000 D U
C12 C 0.2505(3) 0.6881(3) 0.4383(3) 0.0509(7) Uani 1.000000 . .
C16 C 0.4689(3) 0.4518(3) 0.1759(3) 0.0507(7) Uani 1.000000 . .
C6 C 0.3201(3) 0.9013(3) 0.3629(3) 0.0539(8) Uani 1.000000 D U
H6 H 0.3336(3) 0.9932(3) 0.3774(3) 0.0647(9) Uiso 1.000000 R .
C3 C 0.2024(3) 0.7399(3) -0.0270(3) 0.0547(8) Uani 1.000000 . .
H3a H 0.2983(3) 0.7374(3) -0.0284(3) 0.0657(9) Uiso 1.000000 R .
H3b H 0.1218(3) 0.7201(3) -0.1194(3) 0.0657(9) Uiso 1.000000 R .
C15 C 0.6169(4) 0.5544(3) 0.2092(3) 0.0593(8) Uani 1.000000 . .
H15 H 0.6966(4) 0.5263(3) 0.2104(3) 0.0712(10) Uiso 1.000000 R .
C14 C 0.6560(3) 0.6935(3) 0.2406(3) 0.0557(8) Uani 1.000000 . .
C5 C 0.3815(4) 0.9412(3) 0.1877(3) 0.0592(8) Uani 1.000000 . .
H5a H 0.3982(4) 1.0344(3) 0.2256(3) 0.0711(10) Uiso 1.000000 R .
H5b H 0.4797(4) 0.9447(3) 0.1868(3) 0.0711(10) Uiso 1.000000 R .
C4 C 0.2436(4) 0.8854(3) 0.0457(3) 0.0596(8) Uani 1.000000 . .
H4a H 0.2696(4) 0.9465(3) -0.0063(3) 0.0715(10) Uiso 1.000000 R .
H4b H 0.1483(4) 0.8882(3) 0.0482(3) 0.0715(10) Uiso 1.000000 R .
C8 C 0.2396(4) 0.8957(4) 0.5373(3) 0.0691(9) Uani 1.000000 . .
H8 H 0.2562(4) 0.9879(4) 0.5438(3) 0.0829(11) Uiso 1.000000 R .
C11 C 0.1940(4) 0.6270(4) 0.5210(3) 0.0695(9) Uani 1.000000 . .
H11 H 0.1778(4) 0.5353(4) 0.5176(3) 0.0834(11) Uiso 1.000000 R .
C17 C 0.4407(4) 0.3035(3) 0.1342(4) 0.0797(11) Uani 1.000000 . .
H17a H 0.516(2) 0.2826(7) 0.2063(9) 0.1195(16) Uiso 1.000000 GR .
H17b H 0.3326(10) 0.2456(3) 0.113(2) 0.1195(16) Uiso 1.000000 GR .
H17c H 0.455(3) 0.2873(7) 0.0565(15) 0.1195(16) Uiso 1.000000 GR .
C19 C 0.1863(6) 0.2033(6) 0.3164(5) 0.0905(13) Uani 1.000000 . .
C13 C 0.8225(4) 0.7930(4) 0.2747(4) 0.0943(13) Uani 1.000000 . .
H13a H 0.8147(5) 0.846(2) 0.2111(17) 0.141(2) Uiso 1.000000 GR .
H13b H 0.8732(13) 0.8535(19) 0.3635(11) 0.141(2) Uiso 1.000000 GR .
H13c H 0.8857(11) 0.7424(4) 0.271(3) 0.141(2) Uiso 1.000000 GR .
N3 N 0.0871(5) 0.1101(5) 0.2333(5) 0.1390(17) Uani 1.000000 . .
C10 C 0.1618(4) 0.6971(5) 0.6065(4) 0.0833(11) Uani 1.000000 . .
H10 H 0.1236(4) 0.6522(5) 0.6592(4) 0.1000(13) Uiso 1.000000 R .
C9 C 0.1849(4) 0.8320(5) 0.6159(4) 0.0816(11) Uani 1.000000 . .
H9 H 0.1636(4) 0.8794(5) 0.6750(4) 0.0979(14) Uiso 1.000000 R .
C18 C 0.3150(6) 0.3220(5) 0.4207(4) 0.1156(16) Uani 1.000000 . .
H18a H 0.317(3) 0.4031(6) 0.3905(12) 0.173(2) Uiso 1.000000 GR .
H18b H 0.299(2) 0.3291(19) 0.4984(12) 0.173(2) Uiso 1.000000 GR .
H18c H 0.4155(7) 0.3137(16) 0.444(2) 0.173(2) Uiso 1.000000 GR .


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 O2 2.0283(19) . ?
Co1 O3 1.9296(19) . ?
Co1 O1 1.9981(19) . ?
Co1 N1 2.171(2) . ?
Co1 N2 2.069(2) . ?
O2 C16 1.257(3) . ?
O3 C12 1.309(3) . ?
O1 C14 1.276(3) . ?
N1 C2 1.484(3) . ?
N1 C1 1.483(3) . ?
N1 C3 1.492(3) . ?
N2 C6 1.276(3) . ?
N2 C5 1.457(3) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 C1 1.500(4) 2_565 ?
C1 H1a 0.9700 . ?
C1 H1b 0.9700 . ?
C7 C12 1.407(4) . ?
C7 C6 1.438(4) . ?
C7 C8 1.403(4) . ?
C12 C11 1.398(4) . ?
C16 C15 1.387(4) . ?
C16 C17 1.497(4) . ?
C6 H6 0.9300 . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 C4 1.513(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.368(4) . ?
C14 C13 1.507(4) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C5 C4 1.512(4) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.360(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.364(5) . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C19 N3 1.119(6) . ?
C19 C18 1.425(6) . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.364(5) . ?
C9 H9 0.9300 . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?

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 O2 93.32(8) . . ?
O1 Co1 O2 87.77(8) . . ?
O1 Co1 O3 128.00(9) . . ?
N1 Co1 O2 96.54(8) . . ?
N1 Co1 O3 114.92(8) . . ?
N1 Co1 O1 116.56(8) . . ?
N2 Co1 O2 175.04(8) . . ?
N2 Co1 O3 89.43(9) . . ?
N2 Co1 O1 87.29(8) . . ?
N2 Co1 N1 86.02(8) . . ?
C16 O2 Co1 128.66(19) . . ?
C12 O3 Co1 130.77(19) . . ?
C14 O1 Co1 128.02(19) . . ?
C2 N1 Co1 113.60(15) . . ?
C1 N1 Co1 113.70(15) . . ?
C1 N1 C2 106.27(19) . . ?
C3 N1 Co1 106.40(15) . . ?
C3 N1 C2 109.4(2) . . ?
C3 N1 C1 107.3(2) . . ?
C6 N2 Co1 125.8(2) . . ?
C5 N2 Co1 115.46(19) . . ?
C5 N2 C6 118.7(2) . . ?
H2a C2 N1 109.25(13) . . ?
H2b C2 N1 109.25(13) . . ?
H2b C2 H2a 107.9 . . ?
C1 C2 N1 111.8(2) 2_565 . ?
C1 C2 H2a 109.25(14) 2_565 . ?
C1 C2 H2b 109.25(14) 2_565 . ?
C2 C1 N1 113.5(2) 2_565 . ?
H1a C1 N1 108.87(13) . . ?
H1a C1 C2 108.87(14) . 2_565 ?
H1b C1 N1 108.87(12) . . ?
H1b C1 C2 108.87(13) . 2_565 ?
H1b C1 H1a 107.7 . . ?
C6 C7 C12 123.2(3) . . ?
C8 C7 C12 119.4(3) . . ?
C8 C7 C6 117.3(3) . . ?
C7 C12 O3 124.3(3) . . ?
C11 C12 O3 119.1(3) . . ?
C11 C12 C7 116.5(3) . . ?
C15 C16 O2 124.1(3) . . ?
C17 C16 O2 116.4(3) . . ?
C17 C16 C15 119.5(3) . . ?
C7 C6 N2 126.3(3) . . ?
H6 C6 N2 116.87(17) . . ?
H6 C6 C7 116.87(16) . . ?
H3a C3 N1 108.01(14) . . ?
H3b C3 N1 108.01(14) . . ?
H3b C3 H3a 107.3 . . ?
C4 C3 N1 117.1(2) . . ?
C4 C3 H3a 108.01(16) . . ?
C4 C3 H3b 108.01(15) . . ?
H15 C15 C16 117.10(17) . . ?
C14 C15 C16 125.8(3) . . ?
C14 C15 H15 117.10(17) . . ?
C15 C14 O1 125.3(3) . . ?
C13 C14 O1 115.0(3) . . ?
C13 C14 C15 119.7(3) . . ?
H5a C5 N2 109.60(15) . . ?
H5b C5 N2 109.60(15) . . ?
H5b C5 H5a 108.1 . . ?
C4 C5 N2 110.3(2) . . ?
C4 C5 H5a 109.60(16) . . ?
C4 C5 H5b 109.60(17) . . ?
C5 C4 C3 115.8(2) . . ?
H4a C4 C3 108.32(16) . . ?
H4a C4 C5 108.32(16) . . ?
H4b C4 C3 108.32(16) . . ?
H4b C4 C5 108.32(17) . . ?
H4b C4 H4a 107.4 . . ?
H8 C8 C7 119.0(2) . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.0(2) . . ?
H11 C11 C12 118.85(19) . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 H11 118.8(2) . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C18 C19 N3 178.6(6) . . ?
H13a C13 C14 109.5 . . ?
H13b C13 C14 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C14 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H10 C10 C11 119.5(2) . . ?
C9 C10 C11 121.1(4) . . ?
C9 C10 H10 119.5(2) . . ?
C10 C9 C8 118.7(3) . . ?
H9 C9 C8 120.7(2) . . ?
H9 C9 C10 120.7(2) . . ?
H18a C18 C19 109.5 . . ?
H18b C18 C19 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C19 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?

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
_geom_torsion_publ_flag
Co1 O2 C16 C15 2.9(3) . . . . ?
Co1 O2 C16 C17 -177.5(3) . . . . ?
Co1 O3 C12 C7 -5.1(2) . . . . ?
Co1 O3 C12 C11 174.4(2) . . . . ?
Co1 O1 C14 C15 5.1(3) . . . . ?
Co1 O1 C14 C13 -174.4(3) . . . . ?
Co1 N1 C2 C1 -70.11(17) . . . 2_565 ?
Co1 N1 C1 C2 69.00(17) . . . 2_565 ?
Co1 N1 C3 C4 -66.70(17) . . . . ?
Co1 N2 C6 C7 -3.9(2) . . . . ?
Co1 N2 C5 C4 67.83(19) . . . . ?
O2 C16 C15 C14 -4.9(4) . . . . ?
O3 C12 C7 C6 3.1(3) . . . . ?
O3 C12 C7 C8 -179.0(3) . . . . ?
O3 C12 C11 C10 179.9(3) . . . . ?
O1 C14 C15 C16 0.7(4) . . . . ?
N1 C2 C1 N1 -59.8(2) . . 2_565 2_565 ?
N1 C1 C2 N1 59.8(2) . . 2_565 2_565 ?
N1 C3 C4 C5 64.6(3) . . . . ?
N2 C6 C7 C12 1.6(3) . . . . ?
N2 C6 C7 C8 -176.3(3) . . . . ?
N2 C5 C4 C3 -59.1(3) . . . . ?
C7 C12 C11 C10 -0.5(3) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C12 C11 C10 C9 -0.5(4) . . . . ?
C16 C15 C14 C13 -179.9(3) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C7 C6 1 1.5000 0.0200 0.0618

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C7 C6 0.0070

_chemical_name_systematic        '[Co2L1(acac)2]?2MeCN'
