# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1051392'
_audit_update_record             
;
2015-02-26 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        (2,2'-Biquinoline)-dibromido-cobalt(II)
_chemical_name_common            ?
_chemical_formula_moiety         '[Co Br2 (C18 H12 N2)]'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C18 H12 Br2 Co1 N2'
_chemical_formula_weight         475
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   7.7948(2)
_cell_length_b                   12.3160(3)
_cell_length_c                   17.2656(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.812(2)
_cell_angle_gamma                90
_cell_volume                     1616.24(7)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    11543
_cell_measurement_theta_min      4.41
_cell_measurement_theta_max      66.72
_cell_measurement_temperature    119.99(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.9523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             924

_exptl_absorpt_coefficient_mu    14.1
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.646
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.044
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            blue-green
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_T_max  0.5892
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 0 8 0.0278
4 0 -8 0.0278
0 -8 0 0.323
0 8 0 0.323
-1 0 11 0.0333
1 0 -11 0.0333
5 0 2 0.0246
-5 0 -2 0.0197

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      119.99
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1873
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            19218
_diffrn_reflns_theta_min         4.45
_diffrn_reflns_theta_max         66.9
_diffrn_reflns_theta_full        66.9
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             2870
_reflns_number_gt                2668
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_gt          0.0247
_refine_ls_R_factor_all          0.0226
_refine_ls_wR_factor_ref         0.0258
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_goodness_of_fit_gt    1.09
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         2870
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_number_constraints    48
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0094
_refine_ls_shift/su_mean         0.0009
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Br -0.6763 1.2805 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Co -2.3653 3.6143 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.21467(3) 0.30103(2) 0.176767(15) Uani 0.02455(9) 4 1 d . . .
Br2 Br 0.68846(3) 0.15528(2) 0.242074(14) Uani 0.02453(9) 4 1 d . . .
Co1 Co 0.46760(5) 0.22933(3) 0.14097(2) Uani 0.01641(13) 4 1 d . . .
N1 N 0.5671(2) 0.32482(17) 0.06580(11) Uani 0.0153(6) 4 1 d . . .
N2 N 0.3895(2) 0.13857(17) 0.04066(11) Uani 0.0156(6) 4 1 d . . .
C19 C 0.6752(3) 0.4135(2) 0.08439(14) Uani 0.0168(8) 4 1 d . . .
C15 C 0.8450(3) 0.5631(2) 0.04606(15) Uani 0.0222(8) 4 1 d . . .
C29 C 0.3014(3) 0.0421(2) 0.03330(14) Uani 0.0166(7) 4 1 d . . .
C18 C 0.7260(3) 0.4484(2) 0.16438(14) Uani 0.0209(8) 4 1 d . . .
C24 C 0.2242(3) -0.0011(2) -0.04241(14) Uani 0.0178(8) 4 1 d . . .
C13 C 0.6786(3) 0.4358(2) -0.05489(14) Uani 0.0182(8) 4 1 d . . .
C14 C 0.7354(3) 0.4715(2) 0.02434(14) Uani 0.0178(8) 4 1 d . . .
C21 C 0.4090(3) 0.1919(2) -0.02406(13) Uani 0.0159(7) 4 1 d . . .
C26 C 0.1189(3) -0.1546(2) 0.02032(16) Uani 0.0235(9) 4 1 d . . .
C16 C 0.8934(3) 0.5950(2) 0.12355(16) Uani 0.0244(9) 4 1 d . . .
C12 C 0.5710(3) 0.3474(2) -0.07184(14) Uani 0.0177(8) 4 1 d . . .
C17 C 0.8327(3) 0.5369(2) 0.18318(15) Uani 0.0258(9) 4 1 d . . .
C28 C 0.2861(3) -0.0154(2) 0.10272(14) Uani 0.0201(8) 4 1 d . . .
C11 C 0.5173(3) 0.2924(2) -0.00977(13) Uani 0.0163(7) 4 1 d . . .
C22 C 0.3339(3) 0.1542(2) -0.10100(14) Uani 0.0198(8) 4 1 d . . .
C23 C 0.2413(3) 0.0592(2) -0.10977(14) Uani 0.0204(8) 4 1 d . . .
C25 C 0.1330(3) -0.1013(2) -0.04714(15) Uani 0.0218(8) 4 1 d . . .
C27 C 0.1972(3) -0.1116(2) 0.09603(15) Uani 0.0227(8) 4 1 d . . .
H1c12 H 0.532318 0.323042 -0.125697 Uiso 0.0213 4 1 d . . .
H1c13 H 0.715669 0.473663 -0.09694 Uiso 0.0218 4 1 d . . .
H1c15 H 0.885762 0.603222 0.005943 Uiso 0.0267 4 1 d . . .
H1c16 H 0.96874 0.656844 0.137732 Uiso 0.0293 4 1 d . . .
H1c17 H 0.867103 0.560157 0.237494 Uiso 0.031 4 1 d . . .
H1c18 H 0.685498 0.409999 0.205292 Uiso 0.025 4 1 d . . .
H1c23 H 0.187649 0.033379 -0.161972 Uiso 0.0244 4 1 d . . .
H1c22 H 0.347506 0.194732 -0.146745 Uiso 0.0237 4 1 d . . .
H1c25 H 0.080893 -0.131729 -0.098117 Uiso 0.0261 4 1 d . . .
H1c26 H 0.055353 -0.221913 0.016524 Uiso 0.0282 4 1 d . . .
H1c27 H 0.187677 -0.150574 0.143058 Uiso 0.0272 4 1 d . . .
H1c28 H 0.338095 0.013405 0.154252 Uiso 0.0242 4 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br1 Br 0.02564(14) 0.02770(18) 0.02286(14) 0.00187(10) 0.01087(10) -0.00195(10)
Br2 Br 0.02991(15) 0.02809(18) 0.01485(13) 0.00656(10) 0.00336(10) 0.00030(10)
Co1 Co 0.0202(2) 0.0171(2) 0.01269(19) -0.00079(15) 0.00540(15) 0.00037(15)
N1 N 0.0169(9) 0.0136(12) 0.0155(9) 0.0005(8) 0.0040(7) -0.0002(8)
N2 N 0.0167(9) 0.0153(12) 0.0155(9) 0.0021(8) 0.0051(7) 0.0006(8)
C19 C 0.0141(11) 0.0151(14) 0.0215(12) 0.0027(9) 0.0047(9) -0.0007(9)
C15 C 0.0171(12) 0.0195(15) 0.0316(14) 0.0011(10) 0.0084(10) 0.0026(11)
C29 C 0.0142(11) 0.0128(14) 0.0231(12) 0.0029(9) 0.0050(9) -0.0007(9)
C18 C 0.0246(13) 0.0178(15) 0.0194(12) -0.0012(10) 0.0033(10) -0.0003(10)
C24 C 0.0154(11) 0.0167(15) 0.0222(12) 0.0045(9) 0.0061(9) -0.0030(10)
C13 C 0.0204(12) 0.0154(14) 0.0218(12) 0.0035(9) 0.0114(10) 0.0034(10)
C14 C 0.0162(11) 0.0131(14) 0.0254(12) 0.0029(9) 0.0076(9) 0.0012(10)
C21 C 0.0154(11) 0.0164(14) 0.0173(11) 0.0036(9) 0.0065(9) -0.0009(9)
C26 C 0.0181(12) 0.0154(15) 0.0376(15) 0.0011(9) 0.0073(11) -0.0001(11)
C16 C 0.0179(12) 0.0196(16) 0.0338(14) -0.0040(10) 0.0015(10) -0.0014(11)
C12 C 0.0223(12) 0.0146(14) 0.0183(12) 0.0037(9) 0.0088(10) 0.0007(9)
C17 C 0.0257(13) 0.0265(17) 0.0223(13) -0.0016(11) -0.0011(10) -0.0024(11)
C28 C 0.0182(12) 0.0214(15) 0.0212(12) 0.0023(9) 0.0053(10) 0.0019(10)
C11 C 0.0166(11) 0.0160(14) 0.0172(11) 0.0045(9) 0.0055(9) 0.0005(9)
C22 C 0.0227(12) 0.0215(15) 0.0161(12) 0.0024(10) 0.0064(10) -0.0010(9)
C23 C 0.0207(12) 0.0223(16) 0.0177(12) 0.0027(10) 0.0034(9) -0.0054(10)
C25 C 0.0176(12) 0.0174(15) 0.0301(14) 0.0002(9) 0.0047(10) -0.0071(10)
C27 C 0.0201(12) 0.0192(15) 0.0307(14) 0.0015(10) 0.0096(10) 0.0061(11)

loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Co1 . . 2.3642(5) ?
Br1 N2 . . 3.578(2) ?
Br2 Co1 . . 2.3472(4) ?
Co1 N1 . . 2.029(2) ?
Co1 N2 . . 2.0378(19) ?
N1 C19 . . 1.373(3) ?
N1 C11 . . 1.337(3) ?
N2 C29 . . 1.364(3) ?
N2 C21 . . 1.334(3) ?
C19 C18 . . 1.417(3) ?
C19 C14 . . 1.421(4) ?
C15 C14 . . 1.415(3) ?
C15 C16 . . 1.365(4) ?
C15 H1c15 . . 0.96 ?
C29 C24 . . 1.416(3) ?
C29 C28 . . 1.420(4) ?
C18 C17 . . 1.366(4) ?
C18 H1c18 . . 0.96 ?
C24 C23 . . 1.411(4) ?
C24 C25 . . 1.418(4) ?
C13 C14 . . 1.412(3) ?
C13 C12 . . 1.365(3) ?
C13 H1c13 . . 0.96 ?
C21 C11 . . 1.487(3) ?
C21 C22 . . 1.407(3) ?
C26 C25 . . 1.363(4) ?
C26 C27 . . 1.417(4) ?
C26 H1c26 . . 0.96 ?
C16 C17 . . 1.418(4) ?
C16 H1c16 . . 0.96 ?
C12 C11 . . 1.408(4) ?
C12 H1c12 . . 0.96 ?
C17 H1c17 . . 0.96 ?
C28 C27 . . 1.365(4) ?
C28 H1c28 . . 0.96 ?
C22 C23 . . 1.365(4) ?
C22 H1c22 . . 0.96 ?
C23 H1c23 . . 0.96 ?
C25 H1c25 . . 0.96 ?
C27 H1c27 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co1 Br1 N2 . . . 32.68(3) ?
Br1 Co1 Br2 . . . 117.864(18) ?
Br1 Co1 N1 . . . 114.21(6) ?
Br1 Co1 N2 . . . 108.53(6) ?
Br2 Co1 N1 . . . 112.30(5) ?
Br2 Co1 N2 . . . 116.78(6) ?
N1 Co1 N2 . . . 81.88(8) ?
Co1 N1 C19 . . . 127.82(16) ?
Co1 N1 C11 . . . 112.42(16) ?
C19 N1 C11 . . . 119.8(2) ?
Br1 N2 Co1 . . . 38.79(4) ?
Br1 N2 C29 . . . 106.93(15) ?
Br1 N2 C21 . . . 113.93(15) ?
Co1 N2 C29 . . . 127.33(16) ?
Co1 N2 C21 . . . 111.95(16) ?
C29 N2 C21 . . . 119.97(19) ?
N1 C19 C18 . . . 119.6(2) ?
N1 C19 C14 . . . 120.9(2) ?
C18 C19 C14 . . . 119.5(2) ?
C14 C15 C16 . . . 120.5(2) ?
C14 C15 H1c15 . . . 119.73 ?
C16 C15 H1c15 . . . 119.73 ?
N2 C29 C24 . . . 121.0(2) ?
N2 C29 C28 . . . 119.4(2) ?
C24 C29 C28 . . . 119.6(2) ?
C19 C18 C17 . . . 119.9(2) ?
C19 C18 H1c18 . . . 120.06 ?
C17 C18 H1c18 . . . 120.06 ?
C29 C24 C23 . . . 117.7(2) ?
C29 C24 C25 . . . 119.0(2) ?
C23 C24 C25 . . . 123.3(2) ?
C14 C13 C12 . . . 120.1(2) ?
C14 C13 H1c13 . . . 119.93 ?
C12 C13 H1c13 . . . 119.93 ?
C19 C14 C15 . . . 119.0(2) ?
C19 C14 C13 . . . 117.8(2) ?
C15 C14 C13 . . . 123.1(2) ?
N2 C21 C11 . . . 115.90(19) ?
N2 C21 C22 . . . 121.8(2) ?
C11 C21 C22 . . . 122.3(2) ?
C25 C26 C27 . . . 120.6(2) ?
C25 C26 H1c26 . . . 119.72 ?
C27 C26 H1c26 . . . 119.72 ?
C15 C16 C17 . . . 120.2(2) ?
C15 C16 H1c16 . . . 119.9 ?
C17 C16 H1c16 . . . 119.9 ?
C13 C12 C11 . . . 119.5(2) ?
C13 C12 H1c12 . . . 120.24 ?
C11 C12 H1c12 . . . 120.24 ?
C18 C17 C16 . . . 120.9(2) ?
C18 C17 H1c17 . . . 119.56 ?
C16 C17 H1c17 . . . 119.56 ?
C29 C28 C27 . . . 119.8(2) ?
C29 C28 H1c28 . . . 120.08 ?
C27 C28 H1c28 . . . 120.08 ?
N1 C11 C21 . . . 116.2(2) ?
N1 C11 C12 . . . 121.8(2) ?
C21 C11 C12 . . . 121.9(2) ?
C21 C22 C23 . . . 119.1(2) ?
C21 C22 H1c22 . . . 120.43 ?
C23 C22 H1c22 . . . 120.43 ?
C24 C23 C22 . . . 120.3(2) ?
C24 C23 H1c23 . . . 119.87 ?
C22 C23 H1c23 . . . 119.87 ?
C24 C25 C26 . . . 120.3(2) ?
C24 C25 H1c25 . . . 119.84 ?
C26 C25 H1c25 . . . 119.84 ?
C26 C27 C28 . . . 120.6(2) ?
C26 C27 H1c27 . . . 119.68 ?
C28 C27 H1c27 . . . 119.68 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?

_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1051393'
_audit_update_record             
;
2015-02-26 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        (2,2'-Biquinoline)-dichlorido-cobalt(II)
_chemical_name_common            ?
_chemical_formula_moiety         '[Co (C18 H12 N2) Cl2]'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C18 H12 Cl2 Co1 N2'
_chemical_formula_weight         386.1
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   7.8402(3)
_cell_length_b                   12.2014(4)
_cell_length_c                   16.8762(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.098(4)
_cell_angle_gamma                90
_cell_volume                     1565.78(10)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    5645
_cell_measurement_theta_min      4.5
_cell_measurement_theta_max      66.99
_cell_measurement_temperature    120.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.6381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             780

_exptl_absorpt_coefficient_mu    11.714
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.022
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            blue
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_absorpt_correction_T_min  0.2338
_exptl_absorpt_correction_T_max  0.7729
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 4 0.011
5 0 -4 0.011
0 8 0 0.1562
0 -8 0 0.1562
1 0 10 0.0328
0 0 -10 0.0361

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      120
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1873
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            12022
_diffrn_reflns_theta_min         4.52
_diffrn_reflns_theta_max         67.06
_diffrn_reflns_theta_full        67.06
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             2778
_reflns_number_gt                2458
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_gt          0.0302
_refine_ls_R_factor_all          0.0318
_refine_ls_wR_factor_ref         0.0327
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_goodness_of_fit_gt    1.01
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         2778
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_number_constraints    48
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.3639 0.7018 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Co -2.3653 3.6143 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.97635(5) 0.72727(3) 0.14077(2) Uani 0.01726(12) 4 1 d . . .
Cl2 Cl 1.18953(7) 0.65998(5) 0.24022(3) Uani 0.02460(17) 4 1 d . . .
Cl1 Cl 0.74014(8) 0.79431(5) 0.17525(3) Uani 0.02746(18) 4 1 d . . .
N2 N 0.8912(2) 0.63646(14) 0.03746(11) Uani 0.0161(5) 4 1 d . . .
N1 N 1.0707(2) 0.82347(14) 0.06292(11) Uani 0.0163(5) 4 1 d . . .
C24 C 0.7201(3) 0.49620(17) -0.04837(14) Uani 0.0179(7) 4 1 d . . .
C12 C 1.0651(3) 0.84714(17) -0.07881(13) Uani 0.0186(7) 4 1 d . . .
C28 C 0.7899(3) 0.48216(18) 0.10139(14) Uani 0.0194(7) 4 1 d . . .
C27 C 0.6985(3) 0.38600(19) 0.09456(15) Uani 0.0238(7) 4 1 d . . .
C15 C 1.3463(3) 1.06358(18) 0.04265(15) Uani 0.0227(7) 4 1 d . . .
C26 C 0.6159(3) 0.34280(18) 0.01681(15) Uani 0.0244(8) 4 1 d . . .
C22 C 0.8271(3) 0.65249(18) -0.10862(13) Uani 0.0195(7) 4 1 d . . .
C29 C 0.8006(3) 0.53951(17) 0.02978(13) Uani 0.0172(6) 4 1 d . . .
C14 C 1.2344(3) 0.97160(18) 0.02008(14) Uani 0.0189(7) 4 1 d . . .
C11 C 1.0164(3) 0.79169(17) -0.01489(13) Uani 0.0163(7) 4 1 d . . .
C25 C 0.6264(3) 0.39594(18) -0.05273(15) Uani 0.0222(7) 4 1 d . . .
C19 C 1.1801(3) 0.91235(17) 0.08199(14) Uani 0.0182(7) 4 1 d . . .
C13 C 1.1737(3) 0.93630(17) -0.06138(14) Uani 0.0198(7) 4 1 d . . .
C21 C 0.9067(3) 0.69059(17) -0.02942(13) Uani 0.0167(7) 4 1 d . . .
C18 C 1.2365(3) 0.94659(18) 0.16451(14) Uani 0.0230(7) 4 1 d . . .
C23 C 0.7349(3) 0.55652(18) -0.11750(13) Uani 0.0201(7) 4 1 d . . .
C16 C 1.3993(3) 1.09456(19) 0.12247(15) Uani 0.0259(8) 4 1 d . . .
C17 C 1.3437(3) 1.03606(19) 0.18374(16) Uani 0.0272(8) 4 1 d . . .
H1c28 H 0.846548 0.510671 0.154282 Uiso 0.0233 4 1 d . . .
H1c27 H 0.690025 0.347269 0.142976 Uiso 0.0285 4 1 d . . .
H1c26 H 0.551826 0.275201 0.013112 Uiso 0.0292 4 1 d . . .
H1c22 H 0.837623 0.693498 -0.155748 Uiso 0.0234 4 1 d . . .
H1c25 H 0.570179 0.365467 -0.10501 Uiso 0.0267 4 1 d . . .
H1c23 H 0.67976 0.530021 -0.171191 Uiso 0.0242 4 1 d . . .
H1c12 H 1.022809 0.822766 -0.134215 Uiso 0.0224 4 1 d . . .
H1c15 H 1.384828 1.104215 0.001509 Uiso 0.0273 4 1 d . . .
H1c13 H 1.208342 0.974706 -0.104575 Uiso 0.0237 4 1 d . . .
H1c18 H 1.199651 0.907179 0.206688 Uiso 0.0276 4 1 d . . .
H1c16 H 1.475335 1.156828 0.13713 Uiso 0.0311 4 1 d . . .
H1c17 H 1.381542 1.05932 0.239621 Uiso 0.0327 4 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 Co 0.02063(19) 0.01893(19) 0.01175(18) -0.00096(14) 0.00308(14)
-0.00001(14)
Cl2 Cl 0.0288(3) 0.0288(3) 0.0141(2) 0.0055(2) 0.0013(2) 0.0009(2)
Cl1 Cl 0.0270(3) 0.0346(3) 0.0226(3) 0.0021(2) 0.0097(2) -0.0033(2)
N2 N 0.0166(9) 0.0162(9) 0.0157(9) 0.0022(7) 0.0046(7) 0.0007(7)
N1 N 0.0174(9) 0.0169(9) 0.0139(9) 0.0019(7) 0.0024(7) 0.0009(7)
C24 C 0.0136(10) 0.0168(11) 0.0225(11) 0.0043(8) 0.0025(9) -0.0018(9)
C12 C 0.0205(11) 0.0193(11) 0.0162(11) 0.0060(9) 0.0049(9) 0.0003(9)
C28 C 0.0190(11) 0.0208(11) 0.0178(11) 0.0008(9) 0.0030(9) 0.0010(9)
C27 C 0.0197(11) 0.0239(12) 0.0282(13) 0.0027(9) 0.0070(10) 0.0055(10)
C15 C 0.0169(11) 0.0177(11) 0.0339(13) 0.0012(9) 0.0069(10) 0.0026(10)
C26 C 0.0181(11) 0.0195(12) 0.0356(14) 0.0008(9) 0.0068(10) 0.0002(10)
C22 C 0.0213(11) 0.0219(11) 0.0157(11) 0.0031(9) 0.0055(9) -0.0005(9)
C29 C 0.0143(10) 0.0173(11) 0.0200(11) 0.0054(8) 0.0038(9) 0.0000(9)
C14 C 0.0145(10) 0.0180(11) 0.0240(12) 0.0041(8) 0.0044(9) 0.0022(9)
C11 C 0.0143(10) 0.0168(10) 0.0179(11) 0.0046(8) 0.0040(9) -0.0003(9)
C25 C 0.0176(11) 0.0209(11) 0.0264(12) 0.0020(9) 0.0019(9) -0.0044(10)
C19 C 0.0153(10) 0.0166(11) 0.0212(11) 0.0034(8) 0.0014(9) 0.0000(9)
C13 C 0.0193(11) 0.0203(11) 0.0219(12) 0.0031(9) 0.0092(9) 0.0028(9)
C21 C 0.0153(10) 0.0177(11) 0.0172(11) 0.0040(8) 0.0043(9) -0.0015(9)
C18 C 0.0243(12) 0.0221(12) 0.0200(12) -0.0005(9) 0.0005(10) 0.0011(9)
C23 C 0.0189(11) 0.0236(11) 0.0164(11) 0.0031(9) 0.0014(9) -0.0039(9)
C16 C 0.0167(11) 0.0203(12) 0.0366(14) -0.0016(9) -0.0013(10) -0.0013(10)
C17 C 0.0246(12) 0.0252(13) 0.0265(13) 0.0001(10) -0.0043(10) -0.0012(10)

loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 Cl2 . . 2.2176(6) ?
Co1 Cl1 . . 2.2275(7) ?
Co1 N2 . . 2.0362(17) ?
Co1 N1 . . 2.0311(19) ?
N2 C29 . . 1.370(3) ?
N2 C21 . . 1.338(3) ?
N1 C11 . . 1.336(3) ?
N1 C19 . . 1.371(3) ?
C24 C29 . . 1.418(3) ?
C24 C25 . . 1.420(3) ?
C24 C23 . . 1.408(3) ?
C12 C11 . . 1.403(3) ?
C12 C13 . . 1.368(3) ?
C12 H1c12 . . 0.96 ?
C28 C27 . . 1.365(3) ?
C28 C29 . . 1.416(3) ?
C28 H1c28 . . 0.96 ?
C27 C26 . . 1.416(3) ?
C27 H1c27 . . 0.96 ?
C15 C14 . . 1.418(3) ?
C15 C16 . . 1.363(3) ?
C15 H1c15 . . 0.96 ?
C26 C25 . . 1.361(4) ?
C26 H1c26 . . 0.96 ?
C22 C21 . . 1.409(3) ?
C22 C23 . . 1.365(3) ?
C22 H1c22 . . 0.96 ?
C14 C19 . . 1.418(3) ?
C14 C13 . . 1.408(3) ?
C11 C21 . . 1.489(3) ?
C25 H1c25 . . 0.96 ?
C19 C18 . . 1.418(3) ?
C13 H1c13 . . 0.96 ?
C18 C17 . . 1.368(3) ?
C18 H1c18 . . 0.96 ?
C23 H1c23 . . 0.96 ?
C16 C17 . . 1.410(4) ?
C16 H1c16 . . 0.96 ?
C17 H1c17 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 Co1 Cl1 . . . 117.36(3) ?
Cl2 Co1 N2 . . . 118.42(5) ?
Cl2 Co1 N1 . . . 112.17(5) ?
Cl1 Co1 N2 . . . 107.67(5) ?
Cl1 Co1 N1 . . . 114.45(5) ?
N2 Co1 N1 . . . 81.70(7) ?
Co1 N2 C29 . . . 127.24(15) ?
Co1 N2 C21 . . . 112.06(13) ?
C29 N2 C21 . . . 119.85(17) ?
Co1 N1 C11 . . . 112.88(14) ?
Co1 N1 C19 . . . 127.64(15) ?
C11 N1 C19 . . . 119.5(2) ?
C29 C24 C25 . . . 118.5(2) ?
C29 C24 C23 . . . 117.91(19) ?
C25 C24 C23 . . . 123.6(2) ?
C11 C12 C13 . . . 119.3(2) ?
C11 C12 H1c12 . . . 120.34 ?
C13 C12 H1c12 . . . 120.34 ?
C27 C28 C29 . . . 119.4(2) ?
C27 C28 H1c28 . . . 120.28 ?
C29 C28 H1c28 . . . 120.28 ?
C28 C27 C26 . . . 120.7(2) ?
C28 C27 H1c27 . . . 119.66 ?
C26 C27 H1c27 . . . 119.66 ?
C14 C15 C16 . . . 120.3(2) ?
C14 C15 H1c15 . . . 119.84 ?
C16 C15 H1c15 . . . 119.84 ?
C27 C26 C25 . . . 120.8(2) ?
C27 C26 H1c26 . . . 119.6 ?
C25 C26 H1c26 . . . 119.6 ?
C21 C22 C23 . . . 119.2(2) ?
C21 C22 H1c22 . . . 120.42 ?
C23 C22 H1c22 . . . 120.42 ?
N2 C29 C24 . . . 120.8(2) ?
N2 C29 C28 . . . 118.88(18) ?
C24 C29 C28 . . . 120.27(19) ?
C15 C14 C19 . . . 118.8(2) ?
C15 C14 C13 . . . 123.0(2) ?
C19 C14 C13 . . . 118.20(19) ?
N1 C11 C12 . . . 122.30(19) ?
N1 C11 C21 . . . 115.8(2) ?
C12 C11 C21 . . . 121.83(19) ?
C24 C25 C26 . . . 120.3(2) ?
C24 C25 H1c25 . . . 119.83 ?
C26 C25 H1c25 . . . 119.83 ?
N1 C19 C14 . . . 120.85(19) ?
N1 C19 C18 . . . 119.4(2) ?
C14 C19 C18 . . . 119.72(19) ?
C12 C13 C14 . . . 119.8(2) ?
C12 C13 H1c13 . . . 120.08 ?
C14 C13 H1c13 . . . 120.08 ?
N2 C21 C22 . . . 121.81(19) ?
N2 C21 C11 . . . 115.91(18) ?
C22 C21 C11 . . . 122.3(2) ?
C19 C18 C17 . . . 119.7(2) ?
C19 C18 H1c18 . . . 120.17 ?
C17 C18 H1c18 . . . 120.17 ?
C24 C23 C22 . . . 120.39(19) ?
C24 C23 H1c23 . . . 119.81 ?
C22 C23 H1c23 . . . 119.81 ?
C15 C16 C17 . . . 120.7(2) ?
C15 C16 H1c16 . . . 119.67 ?
C17 C16 H1c16 . . . 119.67 ?
C18 C17 C16 . . . 120.8(2) ?
C18 C17 H1c17 . . . 119.6 ?
C16 C17 H1c17 . . . 119.6 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?

_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1051394'
_audit_update_record             
;
2015-02-26 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        (2,2'-Biquinoline)-iodido-cobalt(II)
_chemical_name_common            ?
_chemical_formula_moiety         '[Co (C18 H12 N2) I2]'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C18 H12 Co1 I2 N2'
_chemical_formula_weight         569.1
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   7.7734(2)
_cell_length_b                   12.5186(4)
_cell_length_c                   17.9276(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.346(3)
_cell_angle_gamma                90
_cell_volume                     1710.48(10)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    7343
_cell_measurement_theta_min      5
_cell_measurement_theta_max      66.87
_cell_measurement_temperature    120.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.2097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1068

_exptl_absorpt_coefficient_mu    36.194
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            green
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_absorpt_correction_T_min  0.0529
_exptl_absorpt_correction_T_max  0.512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 0 0.0114
-5 0 0 0.0084
0 0 -12 0.0358
0 0 12 0.0244
0 8 -1 0.2043
0 -8 0 0.2146

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      120
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1873
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            13110
_diffrn_reflns_theta_min         4.34
_diffrn_reflns_theta_max         67.09
_diffrn_reflns_theta_full        67.09
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.04
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             3024
_reflns_number_gt                2668
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_gt          0.1040
_refine_ls_R_factor_all          0.0470
_refine_ls_wR_factor_ref         0.1090
_refine_ls_goodness_of_fit_ref   1.47
_refine_ls_goodness_of_fit_gt    1.50
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         3024
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_number_constraints    48
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0069
_refine_ls_shift/su_mean         0.0004
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.57
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Co -2.3653 3.6143 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.3257 6.8362 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.68203(5) 0.31205(3) 0.17936(3) Uani 0.02770(16) 4 1 d . . .
I2 I 1.19176(6) 0.15727(4) 0.24464(3) Uani 0.03020(16) 4 1 d . . .
Co1 Co 0.95878(13) 0.23780(8) 0.14187(6) Uani 0.0208(3) 4 1 d . . .
N1 N 1.0636(7) 0.3305(4) 0.0692(3) Uani 0.0194(17) 4 1 d . . .
N2 N 0.8906(7) 0.1461(4) 0.0472(3) Uani 0.0205(17) 4 1 d . . .
C19 C 1.1674(8) 0.4198(5) 0.0866(4) Uani 0.021(2) 4 1 d . . .
C15 C 1.3407(8) 0.5657(5) 0.0496(4) Uani 0.026(2) 4 1 d . . .
C21 C 0.9195(8) 0.1944(5) -0.0159(4) Uani 0.019(2) 4 1 d . . .
C16 C 1.3756(8) 0.6007(6) 0.1224(4) Uani 0.027(2) 4 1 d . . .
C14 C 1.2337(8) 0.4734(5) 0.0290(4) Uani 0.023(2) 4 1 d . . .
C26 C 0.6252(9) -0.1438(6) 0.0302(5) Uani 0.032(3) 4 1 d . . .
C22 C 0.8565(9) 0.1536(5) -0.0889(4) Uani 0.026(2) 4 1 d . . .
C18 C 1.2031(8) 0.4585(5) 0.1619(4) Uani 0.026(2) 4 1 d . . .
C25 C 0.6479(9) -0.0960(6) -0.0359(5) Uani 0.030(2) 4 1 d . . .
C13 C 1.1915(8) 0.4344(5) -0.0459(4) Uani 0.024(2) 4 1 d . . .
C12 C 1.0882(8) 0.3461(5) -0.0612(4) Uani 0.023(2) 4 1 d . . .
C17 C 1.3065(9) 0.5466(6) 0.1791(4) Uani 0.029(2) 4 1 d . . .
C29 C 0.8025(8) 0.0499(5) 0.0405(4) Uani 0.022(2) 4 1 d . . .
C27 C 0.6882(9) -0.0979(6) 0.1017(5) Uani 0.030(2) 4 1 d . . .
C24 C 0.7399(8) 0.0034(5) -0.0312(4) Uani 0.025(2) 4 1 d . . .
C23 C 0.7658(9) 0.0591(6) -0.0966(4) Uani 0.028(2) 4 1 d . . .
C28 C 0.7765(8) -0.0024(5) 0.1073(4) Uani 0.026(2) 4 1 d . . .
C11 C 1.0261(8) 0.2945(5) -0.0022(4) Uani 0.022(2) 4 1 d . . .
H1c26 H 0.564299 -0.210853 0.027496 Uiso 0.0384 4 1 d . . .
H1c22 H 0.876615 0.191327 -0.132985 Uiso 0.0307 4 1 d . . .
H1c25 H 0.603 -0.12857 -0.08427 Uiso 0.0365 4 1 d . . .
H1c27 H 0.66952 -0.133442 0.146936 Uiso 0.0364 4 1 d . . .
H1c23 H 0.720058 0.030816 -0.146307 Uiso 0.033 4 1 d . . .
H1c28 H 0.820408 0.028701 0.156268 Uiso 0.0314 4 1 d . . .
H1c15 H 1.38818 0.603109 0.011438 Uiso 0.0315 4 1 d . . .
H1c16 H 1.44774 0.662743 0.135604 Uiso 0.0327 4 1 d . . .
H1c18 H 1.154955 0.423225 0.200715 Uiso 0.0316 4 1 d . . .
H1c13 H 1.235016 0.469784 -0.08597 Uiso 0.0285 4 1 d . . .
H1c12 H 1.057972 0.319171 -0.112209 Uiso 0.0276 4 1 d . . .
H1c17 H 1.332805 0.572267 0.230599 Uiso 0.0345 4 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 I 0.0233(2) 0.0223(3) 0.0419(3) 0.00236(15) 0.01700(19) 0.00115(16)
I2 I 0.0296(3) 0.0308(3) 0.0305(3) 0.00474(17) 0.00634(19) 0.00017(16)
Co1 Co 0.0182(5) 0.0167(5) 0.0297(6) -0.0001(4) 0.0105(4) 0.0017(4)
N1 N 0.014(2) 0.016(3) 0.030(3) 0.0008(19) 0.008(2) -0.001(2)
N2 N 0.012(2) 0.018(3) 0.033(3) 0.003(2) 0.010(2) 0.004(2)
C19 C 0.015(3) 0.013(3) 0.037(4) 0.004(2) 0.007(3) 0.002(2)
C15 C 0.019(3) 0.016(3) 0.047(4) 0.002(2) 0.013(3) 0.004(3)
C21 C 0.014(3) 0.015(3) 0.031(4) 0.001(2) 0.010(3) -0.002(2)
C16 C 0.017(3) 0.018(3) 0.047(4) -0.001(2) 0.007(3) 0.004(3)
C14 C 0.016(3) 0.018(3) 0.040(4) 0.006(2) 0.015(3) 0.003(3)
C26 C 0.019(3) 0.015(4) 0.064(5) -0.002(3) 0.013(3) -0.001(3)
C22 C 0.022(3) 0.019(4) 0.038(4) 0.003(3) 0.011(3) -0.001(3)
C18 C 0.022(3) 0.020(4) 0.039(4) 0.001(3) 0.010(3) 0.000(3)
C25 C 0.017(3) 0.024(4) 0.052(5) 0.006(3) 0.012(3) -0.004(3)
C13 C 0.016(3) 0.019(3) 0.041(4) 0.006(2) 0.015(3) 0.008(3)
C12 C 0.019(3) 0.020(4) 0.032(4) 0.003(2) 0.011(3) 0.001(2)
C17 C 0.025(3) 0.022(4) 0.040(4) -0.002(3) 0.010(3) -0.005(3)
C29 C 0.014(3) 0.014(3) 0.039(4) 0.004(2) 0.010(3) 0.002(3)
C27 C 0.020(3) 0.024(4) 0.049(5) 0.001(3) 0.012(3) 0.008(3)
C24 C 0.012(3) 0.019(3) 0.045(4) 0.003(2) 0.010(3) -0.003(3)
C23 C 0.022(3) 0.023(4) 0.040(4) 0.003(3) 0.011(3) -0.010(3)
C28 C 0.017(3) 0.019(4) 0.044(4) -0.001(2) 0.010(3) 0.001(3)
C11 C 0.017(3) 0.015(3) 0.036(4) 0.005(2) 0.009(3) 0.003(3)

loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Co1 . . 2.5520(12) ?
I1 N2 . . 3.750(6) ?
I2 Co1 . . 2.5255(10) ?
I2 N1 . . 3.789(5) ?
I2 N2 . . 3.842(5) ?
Co1 N1 . . 2.031(6) ?
Co1 N2 . . 2.031(6) ?
N1 C19 . . 1.378(8) ?
N1 C11 . . 1.333(9) ?
N2 C21 . . 1.340(9) ?
N2 C29 . . 1.379(8) ?
C19 C14 . . 1.411(10) ?
C19 C18 . . 1.410(10) ?
C15 C16 . . 1.353(11) ?
C15 C14 . . 1.429(9) ?
C15 H1c15 . . 0.96 ?
C21 C22 . . 1.401(10) ?
C21 C11 . . 1.495(9) ?
C16 C17 . . 1.413(11) ?
C16 H1c16 . . 0.96 ?
C14 C13 . . 1.406(10) ?
C26 C25 . . 1.369(12) ?
C26 C27 . . 1.402(11) ?
C26 H1c26 . . 0.96 ?
C22 C23 . . 1.370(10) ?
C22 H1c22 . . 0.96 ?
C18 C17 . . 1.364(10) ?
C18 H1c18 . . 0.96 ?
C25 C24 . . 1.430(10) ?
C25 H1c25 . . 0.96 ?
C13 C12 . . 1.362(9) ?
C13 H1c13 . . 0.96 ?
C12 C11 . . 1.404(10) ?
C12 H1c12 . . 0.96 ?
C17 H1c17 . . 0.96 ?
C29 C24 . . 1.408(10) ?
C29 C28 . . 1.414(11) ?
C27 C28 . . 1.373(10) ?
C27 H1c27 . . 0.96 ?
C24 C23 . . 1.411(11) ?
C23 H1c23 . . 0.96 ?
C28 H1c28 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co1 I1 N2 . . . 30.72(8) ?
Co1 I2 N1 . . . 29.80(8) ?
Co1 I2 N2 . . . 28.73(9) ?
N1 I2 N2 . . . 40.81(11) ?
I1 Co1 I2 . . . 118.29(5) ?
I1 Co1 N1 . . . 115.23(16) ?
I1 Co1 N2 . . . 109.33(15) ?
I2 Co1 N1 . . . 112.05(14) ?
I2 Co1 N2 . . . 114.56(15) ?
N1 Co1 N2 . . . 81.9(2) ?
I2 N1 Co1 . . . 38.15(10) ?
I2 N1 C19 . . . 103.3(4) ?
I2 N1 C11 . . . 125.1(4) ?
Co1 N1 C19 . . . 127.5(5) ?
Co1 N1 C11 . . . 112.5(4) ?
C19 N1 C11 . . . 120.0(6) ?
I1 N2 I2 . . . 70.06(10) ?
I1 N2 Co1 . . . 39.95(11) ?
I1 N2 C21 . . . 116.6(4) ?
I1 N2 C29 . . . 105.7(4) ?
I2 N2 Co1 . . . 36.71(10) ?
I2 N2 C21 . . . 126.0(4) ?
I2 N2 C29 . . . 108.4(4) ?
Co1 N2 C21 . . . 113.0(4) ?
Co1 N2 C29 . . . 127.6(5) ?
C21 N2 C29 . . . 118.9(6) ?
N1 C19 C14 . . . 120.1(6) ?
N1 C19 C18 . . . 119.5(6) ?
C14 C19 C18 . . . 120.4(6) ?
C16 C15 C14 . . . 120.4(7) ?
C16 C15 H1c15 . . . 119.79 ?
C14 C15 H1c15 . . . 119.78 ?
N2 C21 C22 . . . 122.5(6) ?
N2 C21 C11 . . . 114.8(6) ?
C22 C21 C11 . . . 122.7(6) ?
C15 C16 C17 . . . 120.5(6) ?
C15 C16 H1c16 . . . 119.76 ?
C17 C16 H1c16 . . . 119.76 ?
C19 C14 C15 . . . 118.3(6) ?
C19 C14 C13 . . . 119.0(6) ?
C15 C14 C13 . . . 122.8(7) ?
C25 C26 C27 . . . 122.1(7) ?
C25 C26 H1c26 . . . 118.97 ?
C27 C26 H1c26 . . . 118.97 ?
C21 C22 C23 . . . 119.2(7) ?
C21 C22 H1c22 . . . 120.4 ?
C23 C22 H1c22 . . . 120.4 ?
C19 C18 C17 . . . 119.4(7) ?
C19 C18 H1c18 . . . 120.29 ?
C17 C18 H1c18 . . . 120.29 ?
C26 C25 C24 . . . 118.6(7) ?
C26 C25 H1c25 . . . 120.72 ?
C24 C25 H1c25 . . . 120.72 ?
C14 C13 C12 . . . 119.4(7) ?
C14 C13 H1c13 . . . 120.3 ?
C12 C13 H1c13 . . . 120.3 ?
C13 C12 C11 . . . 119.9(7) ?
C13 C12 H1c12 . . . 120.04 ?
C11 C12 H1c12 . . . 120.04 ?
C16 C17 C18 . . . 121.0(7) ?
C16 C17 H1c17 . . . 119.51 ?
C18 C17 H1c17 . . . 119.51 ?
N2 C29 C24 . . . 121.2(6) ?
N2 C29 C28 . . . 118.8(6) ?
C24 C29 C28 . . . 120.0(6) ?
C26 C27 C28 . . . 120.2(7) ?
C26 C27 H1c27 . . . 119.91 ?
C28 C27 H1c27 . . . 119.91 ?
C25 C24 C29 . . . 119.5(7) ?
C25 C24 C23 . . . 122.2(7) ?
C29 C24 C23 . . . 118.3(6) ?
C22 C23 C24 . . . 119.8(7) ?
C22 C23 H1c23 . . . 120.09 ?
C24 C23 H1c23 . . . 120.09 ?
C29 C28 C27 . . . 119.7(7) ?
C29 C28 H1c28 . . . 120.17 ?
C27 C28 H1c28 . . . 120.16 ?
N1 C11 C21 . . . 116.8(6) ?
N1 C11 C12 . . . 121.7(6) ?
C21 C11 C12 . . . 121.6(6) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?

_exptl_crystal_preparation       'Magnetic properties'
