# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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 1446160'
_audit_update_record             
;
2016-01-08 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
dichlorido-4,7-diphenyl-2,9-dimethyl-1,10-phenantrolinecobalt(II)
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C26 H20 Cl2 Co1 N2'
_chemical_formula_weight         490.3
_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                   12.9207(2)
_cell_length_b                   22.2792(7)
_cell_length_c                   7.8597(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.627(3)
_cell_angle_gamma                90
_cell_volume                     2207.79(14)

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    7860
_cell_measurement_theta_min      3.95
_cell_measurement_theta_max      66.9
_cell_measurement_temperature    120.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.4751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1004

_exptl_absorpt_coefficient_mu    8.439
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.043
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            blue
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_T_max  1
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      120
_diffrn_source                   'fine-focus 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            14675
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_full        67.07
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       9
_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          
;
The refinement was carried out against all reflections.  The conventional
R-factor is always based on F. The goodness of fit as well as the weighted
R-factor are based on F and F² for refinement carried out on F and F²,
respectively. The threshold expression is used only for calculating
R-factors etc. and it is not relevant to the choice of reflections for
refinement.

The program used for refinement, Jana2006, uses the weighting scheme
based on the experimental expectations, see _refine_ls_weighting_details,
that does not force S to be one. Therefore the values of S are usually larger
than the ones from the SHELX program.

;

_reflns_number_total             3901
_reflns_number_gt                3525
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_gt          0.0882
_refine_ls_R_factor_all          0.0385
_refine_ls_wR_factor_ref         0.0920
_refine_ls_goodness_of_fit_ref   1.40
_refine_ls_goodness_of_fit_gt    1.42
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         3901
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_number_constraints    80
_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          0.0140
_refine_ls_shift/su_mean         0.0010
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.21
_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 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    
;
Superflip, version February 2014
;
_computing_structure_refinement  Jana2006
_computing_molecular_graphics    Diamond
_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 0.73872(3) 0.078053(14) 0.41589(5) Uani 0.02170(12) 4 1 d . . .
Cl2 Cl 0.70994(5) 0.03870(2) 0.65971(7) Uani 0.03316(19) 4 1 d . . .
Cl1 Cl 0.78105(5) 0.01933(3) 0.21471(9) Uani 0.0382(2) 4 1 d . . .
N1 N 0.62969(14) 0.14214(8) 0.3169(2) Uani 0.0207(5) 4 1 d . . .
N2 N 0.83660(14) 0.15080(7) 0.4549(2) Uani 0.0198(5) 4 1 d . . .
C14 C 0.42752(17) 0.29329(9) 0.1488(3) Uani 0.0221(6) 4 1 d . . .
C19 C 0.43848(18) 0.34725(10) 0.2419(3) Uani 0.0256(7) 4 1 d . . .
C25 C 0.97102(19) 0.36780(10) 0.5893(3) Uani 0.0254(7) 4 1 d . . .
C12 C 0.67269(17) 0.19831(9) 0.3238(3) Uani 0.0193(6) 4 1 d . . .
C11 C 0.78501(17) 0.20291(9) 0.3977(3) Uani 0.0188(6) 4 1 d . . .
C7 C 0.83588(17) 0.25904(9) 0.4108(3) Uani 0.0189(6) 4 1 d . . .
C24 C 1.0313(2) 0.41991(10) 0.6162(3) Uani 0.0301(8) 4 1 d . . .
C13 C 0.4817(2) 0.07285(10) 0.2461(4) Uani 0.0339(8) 4 1 d . . .
C4 C 0.61359(17) 0.24994(9) 0.2638(3) Uani 0.0204(6) 4 1 d . . .
C20 C 1.00815(17) 0.31712(10) 0.5171(3) Uani 0.0219(6) 4 1 d . . .
C6 C 0.77482(17) 0.31009(9) 0.3368(3) Uani 0.0218(6) 4 1 d . . .
C10 C 0.94049(17) 0.15195(9) 0.5245(3) Uani 0.0219(6) 4 1 d . . .
C23 C 1.1288(2) 0.42266(10) 0.5702(3) Uani 0.0309(8) 4 1 d . . .
C3 C 0.50167(17) 0.24246(9) 0.2015(3) Uani 0.0203(6) 4 1 d . . .
C1 C 0.52611(18) 0.13519(10) 0.2523(3) Uani 0.0235(7) 4 1 d . . .
C21 C 1.10785(17) 0.31980(10) 0.4740(3) Uani 0.0245(7) 4 1 d . . .
C2 C 0.46177(17) 0.18481(10) 0.1953(3) Uani 0.0231(6) 4 1 d . . .
C15 C 0.34163(17) 0.28698(10) 0.0076(3) Uani 0.0247(7) 4 1 d . . .
C17 C 0.28344(19) 0.38745(11) 0.0495(3) Uani 0.0328(8) 4 1 d . . .
C26 C 0.99260(18) 0.09357(10) 0.5858(3) Uani 0.0274(7) 4 1 d . . .
C22 C 1.16657(18) 0.37268(11) 0.4983(3) Uani 0.0289(7) 4 1 d . . .
C8 C 0.94679(17) 0.26039(9) 0.4902(3) Uani 0.0209(6) 4 1 d . . .
C18 C 0.36734(19) 0.39389(10) 0.1923(3) Uani 0.0315(8) 4 1 d . . .
C9 C 0.99645(17) 0.20649(9) 0.5413(3) Uani 0.0221(6) 4 1 d . . .
C5 C 0.66942(17) 0.30565(9) 0.2662(3) Uani 0.0209(6) 4 1 d . . .
C16 C 0.27006(18) 0.33364(11) -0.0418(3) Uani 0.0299(7) 4 1 d . . .
H19 H 0.496013 0.352046 0.341383 Uiso 0.0308 4 1 d . . .
H25 H 0.903269 0.36662 0.620583 Uiso 0.0305 4 1 d . . .
H24 H 1.005154 0.454341 0.667182 Uiso 0.0361 4 1 d . . .
H6 H 0.809238 0.348297 0.337234 Uiso 0.0261 4 1 d . . .
H23 H 1.169859 0.458929 0.588075 Uiso 0.037 4 1 d . . .
H21 H 1.135677 0.284997 0.427433 Uiso 0.0295 4 1 d . . .
H2 H 0.387283 0.178624 0.150251 Uiso 0.0277 4 1 d . . .
H15 H 0.331825 0.249921 -0.056192 Uiso 0.0296 4 1 d . . .
H17 H 0.234876 0.420013 0.013984 Uiso 0.0394 4 1 d . . .
H22 H 1.2337 0.374521 0.465038 Uiso 0.0347 4 1 d . . .
H18 H 0.376164 0.430783 0.256928 Uiso 0.0378 4 1 d . . .
H9 H 1.071407 0.206226 0.589683 Uiso 0.0265 4 1 d . . .
H5 H 0.631275 0.340722 0.216521 Uiso 0.025 4 1 d . . .
H16 H 0.211256 0.328672 -0.13921 Uiso 0.0359 4 1 d . . .
H13a H 0.40787 0.073613 0.189963 Uiso 0.0407 4 1 d . . .
H13b H 0.519193 0.047281 0.181789 Uiso 0.0407 4 1 d . . .
H13c H 0.489694 0.057754 0.362663 Uiso 0.0407 4 1 d . . .
H26a H 1.067534 0.099664 0.6258 Uiso 0.0329 4 1 d . . .
H26b H 0.96364 0.078236 0.679664 Uiso 0.0329 4 1 d . . .
H26c H 0.980089 0.065315 0.491294 Uiso 0.0329 4 1 d . . .


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 . . 2.2115(7) ?
Co1 Cl1 . . 2.2112(8) ?
Co1 N1 . . 2.0370(17) ?
Co1 N2 . . 2.0373(17) ?
Cl2 N1 . . 3.5249(18) ?
Cl1 N2 . . 3.4734(17) ?
N1 C12 . . 1.365(3) ?
N1 C1 . . 1.333(3) ?
N2 C11 . . 1.365(3) ?
N2 C10 . . 1.334(3) ?
C14 C19 . . 1.398(3) ?
C14 C3 . . 1.483(3) ?
C14 C15 . . 1.394(3) ?
C19 C18 . . 1.386(3) ?
C19 H19 . . 0.96 ?
C25 C24 . . 1.388(3) ?
C25 C20 . . 1.395(3) ?
C25 H25 . . 0.96 ?
C12 C11 . . 1.444(3) ?
C12 C4 . . 1.404(3) ?
C11 C7 . . 1.406(3) ?
C7 C6 . . 1.433(3) ?
C7 C8 . . 1.433(3) ?
C24 C23 . . 1.387(4) ?
C24 H24 . . 0.96 ?
C13 C1 . . 1.499(3) ?
C13 H13a . . 0.96 ?
C13 H13b . . 0.96 ?
C13 H13c . . 0.96 ?
C4 C3 . . 1.432(3) ?
C4 C5 . . 1.434(3) ?
C20 C21 . . 1.403(3) ?
C20 C8 . . 1.482(3) ?
C6 C5 . . 1.357(3) ?
C6 H6 . . 0.96 ?
C10 C26 . . 1.495(3) ?
C10 C9 . . 1.405(3) ?
C23 C22 . . 1.385(3) ?
C23 H23 . . 0.96 ?
C3 C2 . . 1.381(3) ?
C1 C2 . . 1.397(3) ?
C21 C22 . . 1.392(3) ?
C21 H21 . . 0.96 ?
C2 H2 . . 0.96 ?
C15 C16 . . 1.389(3) ?
C15 H15 . . 0.96 ?
C17 C18 . . 1.387(3) ?
C17 C16 . . 1.388(3) ?
C17 H17 . . 0.96 ?
C26 H26a . . 0.96 ?
C26 H26b . . 0.96 ?
C26 H26c . . 0.96 ?
C22 H22 . . 0.96 ?
C8 C9 . . 1.379(3) ?
C18 H18 . . 0.96 ?
C9 H9 . . 0.96 ?
C5 H5 . . 0.96 ?
C16 H16 . . 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 . . . 119.99(3) ?
Cl2 Co1 N1 . . . 112.07(6) ?
Cl2 Co1 N2 . . . 113.67(5) ?
Cl1 Co1 N1 . . . 113.59(6) ?
Cl1 Co1 N2 . . . 109.61(6) ?
N1 Co1 N2 . . . 81.64(7) ?
Co1 Cl2 N1 . . . 32.38(3) ?
Co1 Cl1 N2 . . . 33.54(3) ?
Co1 N1 Cl2 . . . 35.55(4) ?
Co1 N1 C12 . . . 112.70(13) ?
Co1 N1 C1 . . . 128.10(14) ?
Cl2 N1 C12 . . . 121.32(12) ?
Cl2 N1 C1 . . . 108.56(13) ?
C12 N1 C1 . . . 119.19(18) ?
Co1 N2 Cl1 . . . 36.85(3) ?
Co1 N2 C11 . . . 112.63(13) ?
Co1 N2 C10 . . . 127.78(14) ?
Cl1 N2 C11 . . . 120.70(12) ?
Cl1 N2 C10 . . . 108.00(13) ?
C11 N2 C10 . . . 119.58(17) ?
C19 C14 C3 . . . 121.68(18) ?
C19 C14 C15 . . . 118.36(19) ?
C3 C14 C15 . . . 119.91(19) ?
C14 C19 C18 . . . 120.82(19) ?
C14 C19 H19 . . . 119.59 ?
C18 C19 H19 . . . 119.59 ?
C24 C25 C20 . . . 120.5(2) ?
C24 C25 H25 . . . 119.74 ?
C20 C25 H25 . . . 119.74 ?
N1 C12 C11 . . . 116.45(17) ?
N1 C12 C4 . . . 123.43(19) ?
C11 C12 C4 . . . 120.12(18) ?
N2 C11 C12 . . . 116.58(18) ?
N2 C11 C7 . . . 123.07(18) ?
C12 C11 C7 . . . 120.34(18) ?
C11 C7 C6 . . . 117.98(18) ?
C11 C7 C8 . . . 117.23(18) ?
C6 C7 C8 . . . 124.72(19) ?
C25 C24 C23 . . . 120.6(2) ?
C25 C24 H24 . . . 119.72 ?
C23 C24 H24 . . . 119.72 ?
C1 C13 H13a . . . 109.47 ?
C1 C13 H13b . . . 109.47 ?
C1 C13 H13c . . . 109.47 ?
H13a C13 H13b . . . 109.47 ?
H13a C13 H13c . . . 109.47 ?
H13b C13 H13c . . . 109.47 ?
C12 C4 C3 . . . 117.01(19) ?
C12 C4 C5 . . . 118.02(19) ?
C3 C4 C5 . . . 124.96(18) ?
C25 C20 C21 . . . 118.7(2) ?
C25 C20 C8 . . . 121.8(2) ?
C21 C20 C8 . . . 119.5(2) ?
C7 C6 C5 . . . 121.49(19) ?
C7 C6 H6 . . . 119.26 ?
C5 C6 H6 . . . 119.26 ?
N2 C10 C26 . . . 117.21(18) ?
N2 C10 C9 . . . 120.39(19) ?
C26 C10 C9 . . . 122.39(19) ?
C24 C23 C22 . . . 119.5(2) ?
C24 C23 H23 . . . 120.25 ?
C22 C23 H23 . . . 120.25 ?
C14 C3 C4 . . . 123.33(18) ?
C14 C3 C2 . . . 119.15(19) ?
C4 C3 C2 . . . 117.50(19) ?
N1 C1 C13 . . . 117.73(19) ?
N1 C1 C2 . . . 120.5(2) ?
C13 C1 C2 . . . 121.7(2) ?
C20 C21 C22 . . . 120.3(2) ?
C20 C21 H21 . . . 119.86 ?
C22 C21 H21 . . . 119.86 ?
C3 C2 C1 . . . 122.2(2) ?
C3 C2 H2 . . . 118.88 ?
C1 C2 H2 . . . 118.88 ?
C14 C15 C16 . . . 120.8(2) ?
C14 C15 H15 . . . 119.59 ?
C16 C15 H15 . . . 119.59 ?
C18 C17 C16 . . . 119.6(2) ?
C18 C17 H17 . . . 120.18 ?
C16 C17 H17 . . . 120.18 ?
C10 C26 H26a . . . 109.47 ?
C10 C26 H26b . . . 109.47 ?
C10 C26 H26c . . . 109.47 ?
H26a C26 H26b . . . 109.47 ?
H26a C26 H26c . . . 109.47 ?
H26b C26 H26c . . . 109.47 ?
C23 C22 C21 . . . 120.4(2) ?
C23 C22 H22 . . . 119.78 ?
C21 C22 H22 . . . 119.78 ?
C7 C8 C20 . . . 122.20(18) ?
C7 C8 C9 . . . 117.77(19) ?
C20 C8 C9 . . . 120.03(18) ?
C19 C18 C17 . . . 120.2(2) ?
C19 C18 H18 . . . 119.89 ?
C17 C18 H18 . . . 119.89 ?
C10 C9 C8 . . . 121.90(19) ?
C10 C9 H9 . . . 119.05 ?
C8 C9 H9 . . . 119.05 ?
C4 C5 C6 . . . 121.70(18) ?
C4 C5 H5 . . . 119.15 ?
C6 C5 H5 . . . 119.15 ?
C15 C16 C17 . . . 120.1(2) ?
C15 C16 H16 . . . 119.95 ?
C17 C16 H16 . . . 119.95 ?

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
? ? ? ? ? ? ? ? ? ? ?


_chemical_formula_moiety         '(C26 H20 N2 Cl2 Co1) '
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
_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 1446161'
_audit_update_record             
;
2016-01-08 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
dibromido-4,7-diphenyl-2,9-dimethyl-1,10-phenantrolinecobalt(II)
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C26 H20 Br2 Co1 N2'
_chemical_formula_weight         579.2
_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                   12.9571(4)
_cell_length_b                   22.7711(11)
_cell_length_c                   7.8738(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.018(4)
_cell_angle_gamma                90
_cell_volume                     2263.4(2)

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
1 0.609(2) 1 0 0 0 1 0 0 0 1
2 0.391(2) -1 0 0 0 -1 0 -0.7414 0 1

_cell_formula_units_Z            4

_cell_measurement_reflns_used    5637
_cell_measurement_theta_min      3.47
_cell_measurement_theta_max      66.94
_cell_measurement_temperature    119.95(14)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.6997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1148

_exptl_absorpt_coefficient_mu    10.196
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.032
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            blue
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_T_max  0.789
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      119.95
_diffrn_source                   'fine-focus 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 10.3745
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            14673
_diffrn_reflns_theta_min         3.5
_diffrn_reflns_theta_max         66.96
_diffrn_reflns_theta_full        66.96
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_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          Twin

_reflns_number_total             3984
_reflns_number_gt                3225
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_gt          0.1401
_refine_ls_R_factor_all          0.0707
_refine_ls_wR_factor_ref         0.1478
_refine_ls_goodness_of_fit_ref   1.73
_refine_ls_goodness_of_fit_gt    1.83
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         3984
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_number_constraints    80
_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          0.0109
_refine_ls_shift/su_mean         0.0007
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.72
_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'
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'
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'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    
;
Superflip, version February 2014
;
_computing_structure_refinement  Jana2006
_computing_molecular_graphics    Diamond
_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
Br2 Br 0.70694(7) 0.03868(3) 0.67035(10) Uani 0.0375(3) 4 1 d . . .
Br1 Br 0.77705(7) 0.02317(3) 0.19610(11) Uani 0.0450(3) 4 1 d . . .
Co1 Co 0.73716(8) 0.08118(4) 0.41654(13) Uani 0.0208(3) 4 1 d . . .
N2 N 0.8373(4) 0.15157(19) 0.4602(6) Uani 0.0200(16) 4 1 d . . .
N1 N 0.6295(4) 0.1450(2) 0.3221(6) Uani 0.0207(16) 4 1 d . . .
C4 C 0.6159(5) 0.2511(3) 0.2733(8) Uani 0.0218(19) 4 1 d . . .
C3 C 0.5041(5) 0.2449(2) 0.2125(8) Uani 0.0215(19) 4 1 d . . .
C8 C 0.9501(5) 0.2579(2) 0.4965(8) Uani 0.022(2) 4 1 d . . .
C7 C 0.8391(5) 0.2577(2) 0.4174(8) Uani 0.0212(19) 4 1 d . . .
C12 C 0.6744(5) 0.2002(2) 0.3320(7) Uani 0.0190(19) 4 1 d . . .
C11 C 0.7869(5) 0.2029(2) 0.4058(7) Uani 0.0194(18) 4 1 d . . .
C21 C 1.1116(5) 0.3147(3) 0.4753(8) Uani 0.027(2) 4 1 d . . .
C5 C 0.6733(5) 0.3054(2) 0.2758(8) Uani 0.023(2) 4 1 d . . .
C6 C 0.7785(5) 0.3083(2) 0.3459(7) Uani 0.0216(19) 4 1 d . . .
C9 C 0.9989(5) 0.2045(3) 0.5459(8) Uani 0.025(2) 4 1 d . . .
C20 C 1.0137(5) 0.3129(2) 0.5225(8) Uani 0.0220(19) 4 1 d . . .
C10 C 0.9412(5) 0.1519(3) 0.5286(8) Uani 0.024(2) 4 1 d . . .
C2 C 0.4627(5) 0.1886(2) 0.2036(8) Uani 0.024(2) 4 1 d . . .
C19 C 0.4444(5) 0.3483(3) 0.2531(9) Uani 0.027(2) 4 1 d . . .
C15 C 0.3442(5) 0.2896(3) 0.0193(8) Uani 0.026(2) 4 1 d . . .
C25 C 0.9793(5) 0.3628(3) 0.5971(8) Uani 0.027(2) 4 1 d . . .
C14 C 0.4314(5) 0.2955(3) 0.1601(8) Uani 0.024(2) 4 1 d . . .
C26 C 0.9927(5) 0.0942(3) 0.5882(9) Uani 0.030(2) 4 1 d . . .
C16 C 0.2745(5) 0.3365(3) -0.0283(9) Uani 0.029(2) 4 1 d . . .
C1 C 0.5256(5) 0.1393(3) 0.2573(8) Uani 0.024(2) 4 1 d . . .
C24 C 1.0408(6) 0.4131(3) 0.6215(9) Uani 0.032(2) 4 1 d . . .
C13 C 0.4803(5) 0.0787(3) 0.2465(10) Uani 0.034(2) 4 1 d . . .
C17 C 0.2886(5) 0.3886(3) 0.0622(9) Uani 0.034(2) 4 1 d . . .
C22 C 1.1724(5) 0.3655(3) 0.4977(8) Uani 0.031(2) 4 1 d . . .
C18 C 0.3746(5) 0.3941(3) 0.2061(10) Uani 0.034(2) 4 1 d . . .
C23 C 1.1366(6) 0.4145(3) 0.5721(9) Uani 0.035(2) 4 1 d . . .
H21 H 1.136982 0.280346 0.426929 Uiso 0.0319 4 1 d . . .
H5 H 0.636136 0.340104 0.226901 Uiso 0.0273 4 1 d . . .
H6 H 0.813898 0.345432 0.34781 Uiso 0.0259 4 1 d . . .
H9 H 1.073926 0.203518 0.593096 Uiso 0.0299 4 1 d . . .
H2 H 0.388019 0.18335 0.15872 Uiso 0.0288 4 1 d . . .
H19 H 0.502961 0.352654 0.3515 Uiso 0.0328 4 1 d . . .
H15 H 0.332431 0.25334 -0.04433 Uiso 0.0316 4 1 d . . .
H25 H 0.912748 0.362249 0.631548 Uiso 0.0323 4 1 d . . .
H26a H 1.063035 0.101038 0.656395 Uiso 0.0356 4 1 d . . .
H26b H 0.951891 0.074095 0.657805 Uiso 0.0356 4 1 d . . .
H26c H 0.996252 0.070696 0.488546 Uiso 0.0356 4 1 d . . .
H16 H 0.215431 0.332372 -0.126052 Uiso 0.0353 4 1 d . . .
H24 H 1.016829 0.447241 0.672991 Uiso 0.0387 4 1 d . . .
H13a H 0.409181 0.079346 0.176961 Uiso 0.0403 4 1 d . . .
H13b H 0.522797 0.05294 0.194057 Uiso 0.0403 4 1 d . . .
H13c H 0.479774 0.065005 0.361591 Uiso 0.0403 4 1 d . . .
H17 H 0.240493 0.420746 0.027523 Uiso 0.0402 4 1 d . . .
H22 H 1.238467 0.366727 0.462084 Uiso 0.0366 4 1 d . . .
H18 H 0.384765 0.430001 0.271915 Uiso 0.0403 4 1 d . . .
H23 H 1.178697 0.449658 0.589438 Uiso 0.0418 4 1 d . . .


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
Br2 Co1 . . 2.3315(13) ?
Br2 N2 . . 3.669(5) ?
Br2 N1 . . 3.626(5) ?
Br1 Co1 . . 2.3299(14) ?
Br1 N2 . . 3.571(5) ?
Br1 N1 . . 3.633(5) ?
Co1 N2 . . 2.042(5) ?
Co1 N1 . . 2.036(5) ?
N2 C11 . . 1.361(7) ?
N2 C10 . . 1.332(8) ?
N1 C12 . . 1.379(7) ?
N1 C1 . . 1.335(8) ?
C4 C3 . . 1.427(8) ?
C4 C12 . . 1.405(8) ?
C4 C5 . . 1.441(8) ?
C3 C2 . . 1.384(8) ?
C3 C14 . . 1.488(8) ?
C8 C7 . . 1.433(8) ?
C8 C9 . . 1.385(8) ?
C8 C20 . . 1.487(8) ?
C7 C11 . . 1.411(8) ?
C7 C6 . . 1.437(8) ?
C12 C11 . . 1.443(8) ?
C21 C20 . . 1.400(10) ?
C21 C22 . . 1.389(9) ?
C21 H21 . . 0.96 ?
C5 C6 . . 1.353(8) ?
C5 H5 . . 0.96 ?
C6 H6 . . 0.96 ?
C9 C10 . . 1.402(8) ?
C9 H9 . . 0.96 ?
C20 C25 . . 1.399(9) ?
C10 C26 . . 1.500(8) ?
C2 C1 . . 1.396(8) ?
C2 H2 . . 0.96 ?
C19 C14 . . 1.398(8) ?
C19 C18 . . 1.375(9) ?
C19 H19 . . 0.96 ?
C15 C14 . . 1.400(8) ?
C15 C16 . . 1.395(9) ?
C15 H15 . . 0.96 ?
C25 C24 . . 1.384(9) ?
C25 H25 . . 0.96 ?
C26 H26a . . 0.96 ?
C26 H26b . . 0.96 ?
C26 H26c . . 0.96 ?
C16 C17 . . 1.374(9) ?
C16 H16 . . 0.96 ?
C1 C13 . . 1.493(8) ?
C24 C23 . . 1.382(11) ?
C24 H24 . . 0.96 ?
C13 H13a . . 0.96 ?
C13 H13b . . 0.96 ?
C13 H13c . . 0.96 ?
C17 C18 . . 1.405(9) ?
C17 H17 . . 0.96 ?
C22 C23 . . 1.388(10) ?
C22 H22 . . 0.96 ?
C18 H18 . . 0.96 ?
C23 H23 . . 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 Br2 N2 . . . 30.61(8) ?
Co1 Br2 N1 . . . 31.36(9) ?
N2 Br2 N1 . . . 42.97(11) ?
Co1 Br1 N2 . . . 32.66(9) ?
Co1 Br1 N1 . . . 31.21(8) ?
N2 Br1 N1 . . . 43.54(11) ?
Br2 Co1 Br1 . . . 120.77(5) ?
Br2 Co1 N2 . . . 113.86(15) ?
Br2 Co1 N1 . . . 112.07(16) ?
Br1 Co1 N2 . . . 109.33(16) ?
Br1 Co1 N1 . . . 112.43(15) ?
N2 Co1 N1 . . . 81.86(19) ?
Br2 N2 Br1 . . . 68.06(8) ?
Br2 N2 Co1 . . . 35.54(10) ?
Br2 N2 C11 . . . 120.4(4) ?
Br2 N2 C10 . . . 110.4(4) ?
Br1 N2 Co1 . . . 38.00(9) ?
Br1 N2 C11 . . . 119.6(3) ?
Br1 N2 C10 . . . 108.0(4) ?
Co1 N2 C11 . . . 112.3(4) ?
Co1 N2 C10 . . . 128.2(4) ?
C11 N2 C10 . . . 119.5(5) ?
Br2 N1 Br1 . . . 67.87(8) ?
Br2 N1 Co1 . . . 36.57(10) ?
Br2 N1 C12 . . . 121.6(3) ?
Br2 N1 C1 . . . 107.9(4) ?
Br1 N1 Co1 . . . 36.36(10) ?
Br1 N1 C12 . . . 118.0(4) ?
Br1 N1 C1 . . . 111.6(4) ?
Co1 N1 C12 . . . 112.6(4) ?
Co1 N1 C1 . . . 128.2(4) ?
C12 N1 C1 . . . 119.2(5) ?
C3 C4 C12 . . . 117.4(5) ?
C3 C4 C5 . . . 124.9(5) ?
C12 C4 C5 . . . 117.7(5) ?
C4 C3 C2 . . . 117.5(5) ?
C4 C3 C14 . . . 123.2(5) ?
C2 C3 C14 . . . 119.3(5) ?
C7 C8 C9 . . . 117.9(5) ?
C7 C8 C20 . . . 122.3(5) ?
C9 C8 C20 . . . 119.8(5) ?
C8 C7 C11 . . . 116.9(5) ?
C8 C7 C6 . . . 125.0(5) ?
C11 C7 C6 . . . 118.1(5) ?
N1 C12 C4 . . . 122.9(5) ?
N1 C12 C11 . . . 116.0(5) ?
C4 C12 C11 . . . 121.1(5) ?
N2 C11 C7 . . . 123.3(5) ?
N2 C11 C12 . . . 117.3(5) ?
C7 C11 C12 . . . 119.4(5) ?
C20 C21 C22 . . . 120.8(6) ?
C20 C21 H21 . . . 119.58 ?
C22 C21 H21 . . . 119.58 ?
C4 C5 C6 . . . 121.2(5) ?
C4 C5 H5 . . . 119.41 ?
C6 C5 H5 . . . 119.41 ?
C7 C6 C5 . . . 122.1(5) ?
C7 C6 H6 . . . 118.94 ?
C5 C6 H6 . . . 118.94 ?
C8 C9 C10 . . . 121.5(6) ?
C8 C9 H9 . . . 119.23 ?
C10 C9 H9 . . . 119.23 ?
C8 C20 C21 . . . 119.7(5) ?
C8 C20 C25 . . . 121.6(6) ?
C21 C20 C25 . . . 118.7(6) ?
N2 C10 C9 . . . 120.8(5) ?
N2 C10 C26 . . . 117.3(5) ?
C9 C10 C26 . . . 121.9(5) ?
C3 C2 C1 . . . 122.4(6) ?
C3 C2 H2 . . . 118.79 ?
C1 C2 H2 . . . 118.79 ?
C14 C19 C18 . . . 121.2(6) ?
C14 C19 H19 . . . 119.42 ?
C18 C19 H19 . . . 119.42 ?
C14 C15 C16 . . . 119.8(6) ?
C14 C15 H15 . . . 120.1 ?
C16 C15 H15 . . . 120.1 ?
C20 C25 C24 . . . 120.2(7) ?
C20 C25 H25 . . . 119.9 ?
C24 C25 H25 . . . 119.9 ?
C3 C14 C19 . . . 121.9(5) ?
C3 C14 C15 . . . 119.5(5) ?
C19 C14 C15 . . . 118.6(5) ?
C10 C26 H26a . . . 109.47 ?
C10 C26 H26b . . . 109.47 ?
C10 C26 H26c . . . 109.47 ?
H26a C26 H26b . . . 109.47 ?
H26a C26 H26c . . . 109.47 ?
H26b C26 H26c . . . 109.47 ?
C15 C16 C17 . . . 121.3(6) ?
C15 C16 H16 . . . 119.36 ?
C17 C16 H16 . . . 119.36 ?
N1 C1 C2 . . . 120.4(5) ?
N1 C1 C13 . . . 117.5(5) ?
C2 C1 C13 . . . 122.1(5) ?
C25 C24 C23 . . . 120.4(6) ?
C25 C24 H24 . . . 119.78 ?
C23 C24 H24 . . . 119.78 ?
C1 C13 H13a . . . 109.47 ?
C1 C13 H13b . . . 109.47 ?
C1 C13 H13c . . . 109.47 ?
H13a C13 H13b . . . 109.47 ?
H13a C13 H13c . . . 109.47 ?
H13b C13 H13c . . . 109.47 ?
C16 C17 C18 . . . 119.0(6) ?
C16 C17 H17 . . . 120.52 ?
C18 C17 H17 . . . 120.52 ?
C21 C22 C23 . . . 119.4(7) ?
C21 C22 H22 . . . 120.32 ?
C23 C22 H22 . . . 120.32 ?
C19 C18 C17 . . . 120.2(6) ?
C19 C18 H18 . . . 119.91 ?
C17 C18 H18 . . . 119.91 ?
C24 C23 C22 . . . 120.4(6) ?
C24 C23 H23 . . . 119.8 ?
C22 C23 H23 . . . 119.8 ?

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
? ? ? ? ? ? ? ? ? ? ?


_chemical_formula_moiety         '(C26 H20 N2 Br2 Co1)'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
_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 1446162'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C26 H20 Co1 I2 N2'
_chemical_formula_weight         673.2
_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                   12.7126(3)
_cell_length_b                   23.7131(7)
_cell_length_c                   8.0118(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.626(3)
_cell_angle_gamma                90
_cell_volume                     2387.88(15)

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    7807
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      66.94
_cell_measurement_temperature    120.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.8726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1292

_exptl_absorpt_coefficient_mu    26.048
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.031
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            brown
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.058
_exptl_absorpt_correction_T_max  0.526
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      120
_diffrn_source                   'fine-focus 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            18588
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_full        66.99
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_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          
;
The refinement was carried out against all reflections.  The conventional
R-factor is always based on F. The goodness of fit as well as the weighted
R-factor are based on F and F² for refinement carried out on F and F²,
respectively. The threshold expression is used only for calculating
R-factors etc. and it is not relevant to the choice of reflections for
refinement.

The program used for refinement, Jana2006, uses the weighting scheme
based on the experimental expectations, see _refine_ls_weighting_details,
that does not force S to be one. Therefore the values of S are usually larger
than the ones from the SHELX program.

;

_reflns_number_total             4202
_reflns_number_gt                3409
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_gt          0.0779
_refine_ls_R_factor_all          0.0408
_refine_ls_wR_factor_ref         0.0866
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_goodness_of_fit_gt    1.18
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         4202
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_number_constraints    80
_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          0.0400
_refine_ls_shift/su_mean         0.0030
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.69
_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 1.171.38.41k (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_structure_solution    
;
Superflip, version February 2014
;
_computing_structure_refinement  Jana2006
_computing_molecular_graphics    Diamond
_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
I2 I 0.69660(3) 0.034328(11) 0.89114(4) Uani 0.03820(11) 4 1 d . . .
I1 I 0.80579(3) 0.026549(12) 0.39468(4) Uani 0.03693(11) 4 1 d . . .
Co1 Co 0.75038(5) 0.08224(3) 0.63562(9) Uani 0.0236(2) 4 1 d . . .
N1 N 0.6503(3) 0.14606(14) 0.5497(5) Uani 0.0237(11) 4 1 d . . .
N2 N 0.8545(3) 0.14703(14) 0.6890(4) Uani 0.0217(10) 4 1 d . . .
C16 C 0.3196(4) 0.3418(2) 0.2380(7) Uani 0.0412(18) 4 1 d . . .
C8 C 0.9773(3) 0.24602(17) 0.7242(5) Uani 0.0239(13) 4 1 d . . .
C9 C 1.0190(4) 0.19417(18) 0.7751(6) Uani 0.0269(13) 4 1 d . . .
C1 C 0.5473(3) 0.14340(17) 0.4837(6) Uani 0.0259(13) 4 1 d . . .
C15 C 0.3842(3) 0.2950(2) 0.2753(6) Uani 0.0332(15) 4 1 d . . .
C17 C 0.3381(4) 0.3905(2) 0.3350(7) Uani 0.0445(19) 4 1 d . . .
C4 C 0.6479(3) 0.24829(17) 0.5090(5) Uani 0.0232(12) 4 1 d . . .
C22 C 1.2086(4) 0.3436(2) 0.7062(6) Uani 0.0373(16) 4 1 d . . .
C10 C 0.9564(3) 0.14509(17) 0.7584(5) Uani 0.0246(13) 4 1 d . . .
C13 C 0.4968(4) 0.08614(18) 0.4670(6) Uani 0.0348(16) 4 1 d . . .
C23 C 1.1762(4) 0.3918(2) 0.7842(7) Uani 0.0419(17) 4 1 d . . .
C19 C 0.4849(4) 0.34540(18) 0.5058(7) Uani 0.0323(15) 4 1 d . . .
C12 C 0.6992(3) 0.19760(17) 0.5632(5) Uani 0.0214(12) 4 1 d . . .
C21 C 1.1439(3) 0.29622(19) 0.6879(6) Uani 0.0301(14) 4 1 d . . .
C25 C 1.0150(4) 0.34566(18) 0.8242(6) Uani 0.0300(14) 4 1 d . . .
C7 C 0.8684(3) 0.24856(17) 0.6494(5) Uani 0.0224(12) 4 1 d . . .
C5 C 0.7112(3) 0.29872(17) 0.5148(5) Uani 0.0261(13) 4 1 d . . .
C11 C 0.8108(3) 0.19784(16) 0.6359(5) Uani 0.0207(12) 4 1 d . . .
C2 C 0.4895(4) 0.19268(18) 0.4360(6) Uani 0.0277(14) 4 1 d . . .
C20 C 1.0461(4) 0.29697(18) 0.7464(5) Uani 0.0266(13) 4 1 d . . .
C18 C 0.4194(4) 0.39184(19) 0.4677(7) Uani 0.0390(17) 4 1 d . . .
C26 C 1.0021(4) 0.08892(18) 0.8188(6) Uani 0.0349(16) 4 1 d . . .
C24 C 1.0817(4) 0.39248(20) 0.8439(7) Uani 0.0401(17) 4 1 d . . .
C6 C 0.8156(3) 0.29898(17) 0.5810(5) Uani 0.0244(13) 4 1 d . . .
C3 C 0.5362(3) 0.24532(17) 0.4498(5) Uani 0.0253(13) 4 1 d . . .
C14 C 0.4685(3) 0.29610(18) 0.4093(6) Uani 0.0270(13) 4 1 d . . .
H13a H 0.493955 0.070901 0.577233 Uiso 0.0418 4 1 d . . .
H13b H 0.425979 0.089213 0.40621 Uiso 0.0418 4 1 d . . .
H13c H 0.538128 0.061656 0.406815 Uiso 0.0418 4 1 d . . .
H26a H 1.069068 0.094541 0.890015 Uiso 0.0418 4 1 d . . .
H26b H 0.953797 0.07012 0.881592 Uiso 0.0418 4 1 d . . .
H26c H 1.012675 0.066234 0.72349 Uiso 0.0418 4 1 d . . .
H16 H 0.262276 0.340578 0.145301 Uiso 0.0495 4 1 d . . .
H9 H 1.09265 0.191478 0.823147 Uiso 0.0322 4 1 d . . .
H15 H 0.370876 0.261382 0.208511 Uiso 0.0398 4 1 d . . .
H17 H 0.293776 0.423031 0.3087 Uiso 0.0534 4 1 d . . .
H22 H 1.2757 0.343166 0.665117 Uiso 0.0447 4 1 d . . .
H23 H 1.220935 0.424588 0.795671 Uiso 0.0503 4 1 d . . .
H25 H 0.54184 0.347073 0.599007 Uiso 0.0388 4 1 d . . .
H21 H 1.166552 0.262946 0.635046 Uiso 0.0361 4 1 d . . .
H19 H 0.947494 0.34684 0.864091 Uiso 0.036 4 1 d . . .
H5 H 0.678482 0.333148 0.470332 Uiso 0.0313 4 1 d . . .
H2 H 0.415097 0.189683 0.392498 Uiso 0.0332 4 1 d . . .
H18 H 0.431203 0.425329 0.535243 Uiso 0.0468 4 1 d . . .
H24 H 1.060873 0.42549 0.900105 Uiso 0.0482 4 1 d . . .
H6 H 0.855139 0.333498 0.582492 Uiso 0.0293 4 1 d . . .


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
I2 Co1 . . 2.5237(8) ?
I2 N1 . . 3.790(3) ?
I2 N2 . . 3.843(4) ?
I1 Co1 . . 2.5248(8) ?
I1 N1 . . 3.770(4) ?
I1 N2 . . 3.697(3) ?
Co1 N1 . . 2.029(3) ?
Co1 N2 . . 2.031(3) ?
N1 C1 . . 1.338(5) ?
N1 C12 . . 1.368(5) ?
N2 C10 . . 1.332(5) ?
N2 C11 . . 1.368(5) ?
C16 C15 . . 1.386(7) ?
C16 C17 . . 1.392(7) ?
C16 H16 . . 0.96 ?
C8 C9 . . 1.376(6) ?
C8 C7 . . 1.425(6) ?
C8 C20 . . 1.486(6) ?
C9 C10 . . 1.404(6) ?
C9 H9 . . 0.96 ?
C1 C13 . . 1.499(6) ?
C1 C2 . . 1.403(6) ?
C15 C14 . . 1.399(6) ?
C15 H15 . . 0.96 ?
C17 C18 . . 1.368(7) ?
C17 H17 . . 0.96 ?
C4 C12 . . 1.405(6) ?
C4 C5 . . 1.438(6) ?
C4 C3 . . 1.429(6) ?
C22 C23 . . 1.393(7) ?
C22 C21 . . 1.386(7) ?
C22 H22 . . 0.96 ?
C10 C26 . . 1.504(6) ?
C13 H13a . . 0.96 ?
C13 H13b . . 0.96 ?
C13 H13c . . 0.96 ?
C23 C24 . . 1.358(8) ?
C23 H23 . . 0.96 ?
C19 C18 . . 1.387(6) ?
C19 C14 . . 1.400(6) ?
C19 H25 . . 0.96 ?
C12 C11 . . 1.451(6) ?
C21 C20 . . 1.394(7) ?
C21 H21 . . 0.96 ?
C25 C20 . . 1.397(6) ?
C25 C24 . . 1.392(7) ?
C25 H19 . . 0.96 ?
C7 C11 . . 1.404(6) ?
C7 C6 . . 1.439(6) ?
C5 C6 . . 1.353(6) ?
C5 H5 . . 0.96 ?
C2 C3 . . 1.380(6) ?
C2 H2 . . 0.96 ?
C18 H18 . . 0.96 ?
C26 H26a . . 0.96 ?
C26 H26b . . 0.96 ?
C26 H26c . . 0.96 ?
C24 H24 . . 0.96 ?
C6 H6 . . 0.96 ?
C3 C14 . . 1.487(6) ?

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 I2 N1 . . . 29.71(6) ?
Co1 I2 N2 . . . 28.71(5) ?
N1 I2 N2 . . . 40.90(7) ?
Co1 I1 N1 . . . 30.10(6) ?
Co1 I1 N2 . . . 31.50(6) ?
N1 I1 N2 . . . 41.84(7) ?
I2 Co1 I1 . . . 121.69(3) ?
I2 Co1 N1 . . . 112.24(11) ?
I2 Co1 N2 . . . 114.65(10) ?
I1 Co1 N1 . . . 111.30(11) ?
I1 Co1 N2 . . . 107.99(11) ?
N1 Co1 N2 . . . 82.13(13) ?
I2 N1 I1 . . . 71.34(6) ?
I2 N1 Co1 . . . 38.05(7) ?
I2 N1 C1 . . . 106.8(3) ?
I2 N1 C12 . . . 123.2(2) ?
I1 N1 Co1 . . . 38.60(7) ?
I1 N1 C1 . . . 111.4(3) ?
I1 N1 C12 . . . 116.3(3) ?
Co1 N1 C1 . . . 128.7(3) ?
Co1 N1 C12 . . . 112.7(3) ?
C1 N1 C12 . . . 118.6(3) ?
I2 N2 I1 . . . 71.54(6) ?
I2 N2 Co1 . . . 36.64(7) ?
I2 N2 C10 . . . 109.7(2) ?
I2 N2 C11 . . . 122.0(3) ?
I1 N2 Co1 . . . 40.51(7) ?
I1 N2 C10 . . . 107.4(2) ?
I1 N2 C11 . . . 117.5(2) ?
Co1 N2 C10 . . . 128.6(3) ?
Co1 N2 C11 . . . 112.3(3) ?
C10 N2 C11 . . . 119.0(3) ?
C15 C16 C17 . . . 120.0(4) ?
C15 C16 H16 . . . 120.01 ?
C17 C16 H16 . . . 120.02 ?
C9 C8 C7 . . . 118.0(4) ?
C9 C8 C20 . . . 119.8(4) ?
C7 C8 C20 . . . 122.2(4) ?
C8 C9 C10 . . . 121.7(4) ?
C8 C9 H9 . . . 119.17 ?
C10 C9 H9 . . . 119.17 ?
N1 C1 C13 . . . 117.3(4) ?
N1 C1 C2 . . . 120.7(4) ?
C13 C1 C2 . . . 122.0(4) ?
C16 C15 C14 . . . 120.7(4) ?
C16 C15 H15 . . . 119.65 ?
C14 C15 H15 . . . 119.65 ?
C16 C17 C18 . . . 119.9(5) ?
C16 C17 H17 . . . 120.07 ?
C18 C17 H17 . . . 120.07 ?
C12 C4 C5 . . . 118.0(4) ?
C12 C4 C3 . . . 116.9(4) ?
C5 C4 C3 . . . 125.1(4) ?
C23 C22 C21 . . . 120.1(5) ?
C23 C22 H22 . . . 119.94 ?
C21 C22 H22 . . . 119.94 ?
N2 C10 C9 . . . 120.8(4) ?
N2 C10 C26 . . . 118.0(4) ?
C9 C10 C26 . . . 121.2(4) ?
C1 C13 H13a . . . 109.47 ?
C1 C13 H13b . . . 109.47 ?
C1 C13 H13c . . . 109.47 ?
H13a C13 H13b . . . 109.47 ?
H13a C13 H13c . . . 109.47 ?
H13b C13 H13c . . . 109.47 ?
C22 C23 C24 . . . 120.3(5) ?
C22 C23 H23 . . . 119.87 ?
C24 C23 H23 . . . 119.87 ?
C18 C19 C14 . . . 120.5(4) ?
C18 C19 H25 . . . 119.77 ?
C14 C19 H25 . . . 119.77 ?
N1 C12 C4 . . . 123.7(4) ?
N1 C12 C11 . . . 116.1(3) ?
C4 C12 C11 . . . 120.1(4) ?
C22 C21 C20 . . . 119.9(4) ?
C22 C21 H21 . . . 120.03 ?
C20 C21 H21 . . . 120.03 ?
C20 C25 C24 . . . 120.1(5) ?
C20 C25 H19 . . . 119.95 ?
C24 C25 H19 . . . 119.95 ?
C8 C7 C11 . . . 117.3(4) ?
C8 C7 C6 . . . 124.3(4) ?
C11 C7 C6 . . . 118.3(4) ?
C4 C5 C6 . . . 121.8(4) ?
C4 C5 H5 . . . 119.08 ?
C6 C5 H5 . . . 119.09 ?
N2 C11 C12 . . . 116.7(3) ?
N2 C11 C7 . . . 123.2(4) ?
C12 C11 C7 . . . 120.1(4) ?
C1 C2 C3 . . . 122.0(4) ?
C1 C2 H2 . . . 119 ?
C3 C2 H2 . . . 119 ?
C8 C20 C21 . . . 119.2(4) ?
C8 C20 C25 . . . 121.7(4) ?
C21 C20 C25 . . . 119.1(4) ?
C17 C18 C19 . . . 120.7(5) ?
C17 C18 H18 . . . 119.63 ?
C19 C18 H18 . . . 119.63 ?
C10 C26 H26a . . . 109.47 ?
C10 C26 H26b . . . 109.47 ?
C10 C26 H26c . . . 109.47 ?
H26a C26 H26b . . . 109.47 ?
H26a C26 H26c . . . 109.47 ?
H26b C26 H26c . . . 109.47 ?
C23 C24 C25 . . . 120.4(5) ?
C23 C24 H24 . . . 119.79 ?
C25 C24 H24 . . . 119.79 ?
C7 C6 C5 . . . 121.3(4) ?
C7 C6 H6 . . . 119.34 ?
C5 C6 H6 . . . 119.34 ?
C4 C3 C2 . . . 117.7(4) ?
C4 C3 C14 . . . 123.1(4) ?
C2 C3 C14 . . . 119.1(4) ?
C15 C14 C19 . . . 118.3(4) ?
C15 C14 C3 . . . 120.2(4) ?
C19 C14 C3 . . . 121.5(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_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
? ? ? ? ? ? ? ? ? ? ?


_exptl_crystal_preparation       'Magnetic properties'
