# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2345890'
loop_
_audit_author_name
_audit_author_address
'Erika Samolova'
;Institute of Physics, Czech Academy of Sciences
Czech Republic
;
_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
chloridodiflunisalato(2,9-dimethyl-1,10-phenathroline)zinc(ii)
_chemical_name_common            
chloridodiflunisalato(2,9-dimethyl-1,10-phenathroline)zinc(ii)
_chemical_formula_moiety         'C27 H19 Cl F2 N2 O3 Zn'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C27 H19 Cl F2 N2 O3 Zn'
_chemical_formula_weight         558.3
_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/n 1'
_symmetry_space_group_name_Hall  '-P 2yabc'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2

_cell_length_a                   11.50130(10)
_cell_length_b                   12.69850(10)
_cell_length_c                   15.34330(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.7330(6)
_cell_angle_gamma                90
_cell_volume                     2229.67(3)

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    25736
_cell_measurement_theta_min      4.51
_cell_measurement_theta_max      67.59
_cell_measurement_temperature    120.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.6631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1136

_exptl_absorpt_coefficient_mu    3.09
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.168
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.682
_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, AtlasS2, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            48200
_diffrn_reflns_theta_min         4.53
_diffrn_reflns_theta_max         67.54
_diffrn_reflns_theta_full        67.54
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_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             4023
_reflns_number_gt                3830
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_gt          0.0848
_refine_ls_R_factor_all          0.0329
_refine_ls_wR_factor_ref         0.0853
_refine_ls_goodness_of_fit_ref   2.79
_refine_ls_goodness_of_fit_gt    2.85
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         4023
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_number_constraints    72
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0119
_refine_ls_shift/su_mean         0.0011
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.66
_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'
F 0.0727 0.0534 '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'
Zn -1.5491 0.6778 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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
Zn1 Zn 0.26122(2) 0.357873(19) 0.607664(16) Uani 0.01987(9) 4 1 d . . .
Cl1 Cl 0.26879(5) 0.41096(4) 0.74415(3) Uani 0.03325(17) 4 1 d . . .
F1 F 0.75249(11) 0.20167(9) 0.73705(9) Uani 0.0347(4) 4 1 d . . .
F2 F 0.97581(11) -0.05602(10) 0.89133(8) Uani 0.0344(4) 4 1 d . . .
O1 O 0.38866(12) 0.25546(11) 0.60581(9) Uani 0.0243(4) 4 1 d . . .
O3 O 0.47374(14) 0.14595(12) 0.36440(10) Uani 0.0300(5) 4 1 d . . .
O2 O 0.34809(13) 0.25276(12) 0.46152(10) Uani 0.0310(5) 4 1 d . . .
N2 N 0.20804(14) 0.47160(13) 0.51436(11) Uani 0.0207(5) 4 1 d . . .
N1 N 0.11405(14) 0.28388(13) 0.55120(11) Uani 0.0215(5) 4 1 d . . .
C25 C 0.07558(17) 0.32969(16) 0.47377(13) Uani 0.0209(6) 4 1 d . . .
C7 C 0.58966(17) 0.13083(14) 0.59601(13) Uani 0.0208(6) 4 1 d . . .
C23 C 0.24543(18) 0.56956(16) 0.50303(14) Uani 0.0257(6) 4 1 d . . .
C24 C 0.12388(17) 0.43039(15) 0.45452(13) Uani 0.0210(6) 4 1 d . . .
C6 C 0.68657(17) 0.06588(15) 0.59103(13) Uani 0.0225(6) 4 1 d . . .
C3 C 0.53981(18) 0.12091(16) 0.43970(13) Uani 0.0240(6) 4 1 d . . .
C2 C 0.51570(17) 0.15901(15) 0.52176(13) Uani 0.0217(6) 4 1 d . . .
C8 C 0.76507(16) 0.03464(15) 0.66919(13) Uani 0.0228(6) 4 1 d . . .
C9 C 0.79379(17) 0.10142(16) 0.74003(14) Uani 0.0245(6) 4 1 d . . .
C14 C 0.06697(18) 0.19400(16) 0.57521(14) Uani 0.0267(6) 4 1 d . . .
C20 C 0.08058(18) 0.48360(17) 0.37809(13) Uani 0.0262(6) 4 1 d . . .
C5 C 0.70609(17) 0.02747(16) 0.50817(14) Uani 0.0245(6) 4 1 d . . .
C12 C 0.89012(18) -0.09651(16) 0.74918(15) Uani 0.0278(6) 4 1 d . . .
C11 C 0.91000(17) -0.02622(17) 0.81734(14) Uani 0.0265(6) 4 1 d . . .
C10 C 0.86382(18) 0.07371(17) 0.81423(14) Uani 0.0262(6) 4 1 d . . .
C1 C 0.41116(17) 0.22649(15) 0.52982(13) Uani 0.0228(6) 4 1 d . . .
C17 C -0.01162(17) 0.28401(17) 0.41466(14) Uani 0.0273(6) 4 1 d . . .
C13 C 0.81655(17) -0.06593(16) 0.67655(15) Uani 0.0255(6) 4 1 d . . .
C4 C 0.63511(17) 0.05407(16) 0.43399(14) Uani 0.0254(6) 4 1 d . . .
C15 C -0.0209(2) 0.14400(17) 0.51927(17) Uani 0.0337(7) 4 1 d . . .
C21 C 0.1252(2) 0.58579(18) 0.36579(15) Uani 0.0323(7) 4 1 d . . .
C22 C 0.2039(2) 0.62824(17) 0.42794(16) Uani 0.0325(7) 4 1 d . . .
C16 C -0.05837(19) 0.18720(19) 0.43999(16) Uani 0.0338(7) 4 1 d . . .
C18 C -0.04899(19) 0.3380(2) 0.33498(15) Uani 0.0328(7) 4 1 d . . .
C19 C -0.00572(19) 0.4334(2) 0.31786(14) Uani 0.0329(7) 4 1 d . . .
C27 C 0.3318(2) 0.61664(18) 0.57125(16) Uani 0.0340(7) 4 1 d . . .
C26 C 0.1099(2) 0.14959(18) 0.66262(17) Uani 0.0384(8) 4 1 d . . .
H1c7 H 0.5732 0.157007 0.652178 Uiso 0.0249 4 1 d . . .
H1c5 H 0.771015 -0.018843 0.503014 Uiso 0.0294 4 1 d . . .
H1c12 H 0.926192 -0.164766 0.751887 Uiso 0.0334 4 1 d . . .
H1c10 H 0.879874 0.122139 0.86196 Uiso 0.0315 4 1 d . . .
H1c13 H 0.80007 -0.115198 0.629483 Uiso 0.0306 4 1 d . . .
H1c4 H 0.651119 0.026599 0.378129 Uiso 0.0304 4 1 d . . .
H1c15 H -0.054521 0.079234 0.537047 Uiso 0.0405 4 1 d . . .
H1c21 H 0.099991 0.624945 0.313798 Uiso 0.0387 4 1 d . . .
H1c22 H 0.231577 0.698731 0.420808 Uiso 0.039 4 1 d . . .
H1c16 H -0.116557 0.151753 0.401414 Uiso 0.0405 4 1 d . . .
H1c18 H -0.105703 0.305707 0.29315 Uiso 0.0394 4 1 d . . .
H1c19 H -0.033059 0.46853 0.264318 Uiso 0.0395 4 1 d . . .
H1c27 H 0.308715 0.68735 0.583444 Uiso 0.0408 4 1 d . . .
H2c27 H 0.334476 0.575351 0.623821 Uiso 0.0408 4 1 d . . .
H3c27 H 0.407713 0.617484 0.550313 Uiso 0.0408 4 1 d . . .
H1c26 H 0.066013 0.087452 0.673424 Uiso 0.0461 4 1 d . . .
H2c26 H 0.191136 0.131894 0.663368 Uiso 0.0461 4 1 d . . .
H3c26 H 0.100134 0.200876 0.70728 Uiso 0.0461 4 1 d . . .
H1o3 H 0.421(3) 0.182(3) 0.380(2) Uiso 0.049(9) 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
Zn1 Cl1 . . 2.1934(6) ?
Zn1 O1 . . 1.9619(14) ?
Zn1 N2 . . 2.0819(16) ?
Zn1 N1 . . 2.0507(15) ?
F1 C9 . . 1.358(2) ?
F2 C11 . . 1.354(2) ?
O1 C1 . . 1.274(2) ?
O3 C3 . . 1.356(2) ?
O3 H1o3 . . 0.82(3) ?
O2 C1 . . 1.258(2) ?
N2 C23 . . 1.333(3) ?
N2 C24 . . 1.370(2) ?
N1 C25 . . 1.357(2) ?
N1 C14 . . 1.331(3) ?
C25 C24 . . 1.437(3) ?
C25 C17 . . 1.408(3) ?
C7 C6 . . 1.395(3) ?
C7 C2 . . 1.399(3) ?
C7 H1c7 . . 0.96 ?
C23 C22 . . 1.415(3) ?
C23 C27 . . 1.494(3) ?
C24 C20 . . 1.401(3) ?
C6 C8 . . 1.481(3) ?
C6 C5 . . 1.401(3) ?
C3 C2 . . 1.402(3) ?
C3 C4 . . 1.396(3) ?
C2 C1 . . 1.492(3) ?
C8 C9 . . 1.392(3) ?
C8 C13 . . 1.407(3) ?
C9 C10 . . 1.373(3) ?
C14 C15 . . 1.410(3) ?
C14 C26 . . 1.493(3) ?
C20 C21 . . 1.415(3) ?
C20 C19 . . 1.436(3) ?
C5 C4 . . 1.375(3) ?
C5 H1c5 . . 0.96 ?
C12 C11 . . 1.377(3) ?
C12 C13 . . 1.386(3) ?
C12 H1c12 . . 0.96 ?
C11 C10 . . 1.375(3) ?
C10 H1c10 . . 0.96 ?
C17 C16 . . 1.412(3) ?
C17 C18 . . 1.430(3) ?
C13 H1c13 . . 0.96 ?
C4 H1c4 . . 0.96 ?
C15 C16 . . 1.364(3) ?
C15 H1c15 . . 0.96 ?
C21 C22 . . 1.359(3) ?
C21 H1c21 . . 0.96 ?
C22 H1c22 . . 0.96 ?
C16 H1c16 . . 0.96 ?
C18 C19 . . 1.345(3) ?
C18 H1c18 . . 0.96 ?
C19 H1c19 . . 0.96 ?
C27 H1c27 . . 0.96 ?
C27 H2c27 . . 0.96 ?
C27 H3c27 . . 0.96 ?
C26 H1c26 . . 0.96 ?
C26 H2c26 . . 0.96 ?
C26 H3c26 . . 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
Cl1 Zn1 O1 . . . 105.02(4) ?
Cl1 Zn1 N2 . . . 115.10(5) ?
Cl1 Zn1 N1 . . . 119.77(5) ?
O1 Zn1 N2 . . . 128.20(6) ?
O1 Zn1 N1 . . . 106.05(6) ?
N2 Zn1 N1 . . . 81.60(6) ?
Zn1 O1 C1 . . . 115.16(12) ?
C3 O3 H1o3 . . . 104(2) ?
Zn1 N2 C23 . . . 131.33(13) ?
Zn1 N2 C24 . . . 109.59(12) ?
C23 N2 C24 . . . 118.99(16) ?
Zn1 N1 C25 . . . 110.90(12) ?
Zn1 N1 C14 . . . 128.13(13) ?
C25 N1 C14 . . . 120.27(16) ?
N1 C25 C24 . . . 117.57(16) ?
N1 C25 C17 . . . 122.43(18) ?
C24 C25 C17 . . . 119.96(18) ?
C6 C7 C2 . . . 122.07(19) ?
C6 C7 H1c7 . . . 118.96 ?
C2 C7 H1c7 . . . 118.96 ?
N2 C23 C22 . . . 120.70(18) ?
N2 C23 C27 . . . 118.86(18) ?
C22 C23 C27 . . . 120.44(19) ?
N2 C24 C25 . . . 117.65(17) ?
N2 C24 C20 . . . 123.03(18) ?
C25 C24 C20 . . . 119.27(17) ?
C7 C6 C8 . . . 122.66(18) ?
C7 C6 C5 . . . 117.20(18) ?
C8 C6 C5 . . . 120.11(17) ?
O3 C3 C2 . . . 122.68(18) ?
O3 C3 C4 . . . 117.77(19) ?
C2 C3 C4 . . . 119.55(18) ?
C7 C2 C3 . . . 118.98(18) ?
C7 C2 C1 . . . 120.61(18) ?
C3 C2 C1 . . . 120.40(17) ?
C6 C8 C9 . . . 123.15(17) ?
C6 C8 C13 . . . 121.70(18) ?
C9 C8 C13 . . . 115.15(18) ?
F1 C9 C8 . . . 119.34(17) ?
F1 C9 C10 . . . 116.26(18) ?
C8 C9 C10 . . . 124.40(19) ?
N1 C14 C15 . . . 120.29(19) ?
N1 C14 C26 . . . 117.74(18) ?
C15 C14 C26 . . . 121.97(19) ?
C24 C20 C21 . . . 116.78(18) ?
C24 C20 C19 . . . 119.29(19) ?
C21 C20 C19 . . . 123.92(19) ?
C6 C5 C4 . . . 122.02(19) ?
C6 C5 H1c5 . . . 118.99 ?
C4 C5 H1c5 . . . 118.99 ?
C11 C12 C13 . . . 118.10(19) ?
C11 C12 H1c12 . . . 120.95 ?
C13 C12 H1c12 . . . 120.95 ?
F2 C11 C12 . . . 119.49(18) ?
F2 C11 C10 . . . 117.96(18) ?
C12 C11 C10 . . . 122.54(19) ?
C9 C10 C11 . . . 117.26(19) ?
C9 C10 H1c10 . . . 121.37 ?
C11 C10 H1c10 . . . 121.37 ?
O1 C1 O2 . . . 122.20(18) ?
O1 C1 C2 . . . 118.75(17) ?
O2 C1 C2 . . . 119.05(18) ?
C25 C17 C16 . . . 116.60(19) ?
C25 C17 C18 . . . 119.2(2) ?
C16 C17 C18 . . . 124.23(19) ?
C8 C13 C12 . . . 122.48(19) ?
C8 C13 H1c13 . . . 118.76 ?
C12 C13 H1c13 . . . 118.76 ?
C3 C4 C5 . . . 120.2(2) ?
C3 C4 H1c4 . . . 119.92 ?
C5 C4 H1c4 . . . 119.92 ?
C14 C15 C16 . . . 120.3(2) ?
C14 C15 H1c15 . . . 119.83 ?
C16 C15 H1c15 . . . 119.83 ?
C20 C21 C22 . . . 119.7(2) ?
C20 C21 H1c21 . . . 120.16 ?
C22 C21 H1c21 . . . 120.16 ?
C23 C22 C21 . . . 120.6(2) ?
C23 C22 H1c22 . . . 119.68 ?
C21 C22 H1c22 . . . 119.68 ?
C17 C16 C15 . . . 120.0(2) ?
C17 C16 H1c16 . . . 119.99 ?
C15 C16 H1c16 . . . 119.99 ?
C17 C18 C19 . . . 120.9(2) ?
C17 C18 H1c18 . . . 119.57 ?
C19 C18 H1c18 . . . 119.57 ?
C20 C19 C18 . . . 121.3(2) ?
C20 C19 H1c19 . . . 119.35 ?
C18 C19 H1c19 . . . 119.35 ?
C23 C27 H1c27 . . . 109.47 ?
C23 C27 H2c27 . . . 109.47 ?
C23 C27 H3c27 . . . 109.47 ?
H1c27 C27 H2c27 . . . 109.47 ?
H1c27 C27 H3c27 . . . 109.47 ?
H2c27 C27 H3c27 . . . 109.47 ?
C14 C26 H1c26 . . . 109.47 ?
C14 C26 H2c26 . . . 109.47 ?
C14 C26 H3c26 . . . 109.47 ?
H1c26 C26 H2c26 . . . 109.47 ?
H1c26 C26 H3c26 . . . 109.47 ?
H2c26 C26 H3c26 . . . 109.47 ?

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
C7 H1c7 F1 . . . 0.96 2.39 2.862(2) 109.51 ?
C10 H1c10 O2 . . 4_555 0.96 2.26 3.174(3) 159.17 ?
O3 H1o3 O2 . . . 0.82(3) 1.81(3) 2.565(2) 153(3) ?
O3 H1o3 C1 . . . 0.82(3) 2.37(3) 2.893(3) 122(2) ?


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

# 11. STRUCTURE-FACTOR LIST



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2345891'
loop_
_audit_author_name
_audit_author_address
'Erika Samolova'
;Institute of Physics, Czech Academy of Sciences
Czech Republic
;
_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
chloridodiflunisalato(2,9-dimethyl-1,10-phenathroline)cobalt(ii)
_chemical_name_common            
chloridodiflunisalato(2,9-dimethyl-1,10-phenathroline)cobalt(ii)
_chemical_formula_moiety         'C27 H19 Cl Co F2 N2 O3'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C27 H19 Cl Co F2 N2 O3'
_chemical_formula_weight         551.8
_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/n 1'
_symmetry_space_group_name_Hall  '-P 2yabc'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2

_cell_length_a                   11.6277(7)
_cell_length_b                   12.6340(5)
_cell_length_c                   15.2269(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.864(4)
_cell_angle_gamma                90
_cell_volume                     2225.19(19)

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    12386
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      28.3
_cell_measurement_temperature    120.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.6472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1124

_exptl_absorpt_coefficient_mu    0.944
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            blue
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.622
_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           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            29802
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_full        27.85
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_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             5344
_reflns_number_gt                4256
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_gt          0.0785
_refine_ls_R_factor_all          0.0527
_refine_ls_wR_factor_ref         0.0818
_refine_ls_goodness_of_fit_ref   1.77
_refine_ls_goodness_of_fit_gt    1.92
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         5344
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_number_constraints    72
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0162
_refine_ls_shift/su_mean         0.0010
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.53
_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 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Co 0.3494 0.9721 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_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 0.26353(2) 0.35429(2) 0.604410(17) Uani 0.01576(9) 4 1 d . . .
Cl1 Cl 0.26554(5) 0.40931(5) 0.74306(3) Uani 0.02925(18) 4 1 d . . .
F2 F 0.97903(11) -0.05985(10) 0.89325(8) Uani 0.0297(4) 4 1 d . . .
F1 F 0.75350(11) 0.19889(10) 0.74148(9) Uani 0.0338(5) 4 1 d . . .
O1 O 0.39068(12) 0.24976(11) 0.61534(9) Uani 0.0220(5) 4 1 d . . .
O3 O 0.47238(14) 0.15034(13) 0.36832(10) Uani 0.0261(5) 4 1 d . . .
O2 O 0.35072(13) 0.25742(12) 0.47098(10) Uani 0.0291(5) 4 1 d . . .
N1 N 0.11580(14) 0.28275(13) 0.55051(11) Uani 0.0169(5) 4 1 d . . .
N2 N 0.20837(14) 0.47118(13) 0.51402(11) Uani 0.0162(5) 4 1 d . . .
C25 C 0.07564(17) 0.32992(16) 0.47277(13) Uani 0.0161(6) 4 1 d . . .
C23 C 0.24535(18) 0.56992(16) 0.50267(14) Uani 0.0212(7) 4 1 d . . .
C7 C 0.59150(17) 0.12855(15) 0.60057(13) Uani 0.0160(6) 4 1 d . . .
C3 C 0.53907(17) 0.12369(16) 0.44338(13) Uani 0.0182(6) 4 1 d . . .
C1 C 0.41408(18) 0.22540(16) 0.53843(14) Uani 0.0200(6) 4 1 d . . .
C17 C -0.01256(17) 0.28531(18) 0.41409(13) Uani 0.0221(7) 4 1 d . . .
C14 C 0.06751(18) 0.19282(17) 0.57465(14) Uani 0.0219(7) 4 1 d . . .
C12 C 0.89263(18) -0.09911(17) 0.74994(14) Uani 0.0217(7) 4 1 d . . .
C24 C 0.12352(17) 0.43102(16) 0.45378(13) Uani 0.0171(6) 4 1 d . . .
C11 C 0.91264(18) -0.02937(17) 0.81893(14) Uani 0.0212(7) 4 1 d . . .
C2 C 0.51688(17) 0.15828(15) 0.52706(13) Uani 0.0169(6) 4 1 d . . .
C6 C 0.68772(17) 0.06454(15) 0.59319(13) Uani 0.0168(6) 4 1 d . . .
C9 C 0.79552(18) 0.09861(16) 0.74322(14) Uani 0.0195(6) 4 1 d . . .
C13 C 0.81872(17) -0.06837(16) 0.67699(14) Uani 0.0191(6) 4 1 d . . .
C8 C 0.76699(16) 0.03241(16) 0.67145(13) Uani 0.0167(6) 4 1 d . . .
C4 C 0.63365(17) 0.05751(16) 0.43510(14) Uani 0.0203(6) 4 1 d . . .
C20 C 0.07955(18) 0.48579(17) 0.37762(13) Uani 0.0217(7) 4 1 d . . .
C5 C 0.70566(17) 0.02895(16) 0.50871(14) Uani 0.0193(6) 4 1 d . . .
C10 C 0.86590(18) 0.07016(17) 0.81727(14) Uani 0.0214(7) 4 1 d . . .
C15 C -0.02122(19) 0.14408(18) 0.51925(16) Uani 0.0286(7) 4 1 d . . .
C19 C -0.00776(19) 0.4364(2) 0.31787(14) Uani 0.0288(8) 4 1 d . . .
C18 C -0.05076(19) 0.3409(2) 0.33485(14) Uani 0.0285(8) 4 1 d . . .
C16 C -0.05967(19) 0.18816(19) 0.43981(16) Uani 0.0288(7) 4 1 d . . .
C21 C 0.1240(2) 0.58777(19) 0.36539(15) Uani 0.0284(7) 4 1 d . . .
C22 C 0.2035(2) 0.62951(18) 0.42759(16) Uani 0.0276(7) 4 1 d . . .
C27 C 0.33174(19) 0.61638(17) 0.57154(16) Uani 0.0296(8) 4 1 d . . .
C26 C 0.1114(2) 0.14671(18) 0.66203(16) Uani 0.0341(8) 4 1 d . . .
H1c7 H 0.576116 0.15291 0.657937 Uiso 0.0192 4 1 d . . .
H1c12 H 0.928842 -0.167471 0.752072 Uiso 0.026 4 1 d . . .
H1c13 H 0.80248 -0.117204 0.629023 Uiso 0.023 4 1 d . . .
H1c4 H 0.648444 0.031907 0.377969 Uiso 0.0243 4 1 d . . .
H1c5 H 0.770089 -0.016753 0.501833 Uiso 0.0232 4 1 d . . .
H1c10 H 0.881732 0.118075 0.865934 Uiso 0.0256 4 1 d . . .
H1c15 H -0.054975 0.079355 0.537429 Uiso 0.0343 4 1 d . . .
H1c19 H -0.036035 0.472478 0.264526 Uiso 0.0345 4 1 d . . .
H1c18 H -0.108118 0.309379 0.293032 Uiso 0.0343 4 1 d . . .
H1c16 H -0.118537 0.15334 0.401444 Uiso 0.0346 4 1 d . . .
H1c21 H 0.09836 0.627668 0.313392 Uiso 0.0341 4 1 d . . .
H1c22 H 0.231408 0.700175 0.420421 Uiso 0.0331 4 1 d . . .
H1c27 H 0.310134 0.687844 0.58363 Uiso 0.0355 4 1 d . . .
H2c27 H 0.333672 0.575123 0.624616 Uiso 0.0355 4 1 d . . .
H3c27 H 0.406845 0.615992 0.550575 Uiso 0.0355 4 1 d . . .
H1c26 H 0.069784 0.082865 0.671763 Uiso 0.0409 4 1 d . . .
H2c26 H 0.192252 0.130957 0.662539 Uiso 0.0409 4 1 d . . .
H3c26 H 0.100439 0.196669 0.707936 Uiso 0.0409 4 1 d . . .
H1o3 H 0.422(2) 0.1823(19) 0.3824(16) Uiso 0.023(7) 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 Cl1 . . 2.2206(6) ?
Co1 O1 . . 1.9768(14) ?
Co1 N1 . . 2.0379(16) ?
Co1 N2 . . 2.0751(16) ?
F2 C11 . . 1.359(2) ?
F1 C9 . . 1.357(2) ?
O1 C1 . . 1.267(3) ?
O3 C3 . . 1.356(2) ?
O3 H1o3 . . 0.76(2) ?
O2 C1 . . 1.268(2) ?
N1 C25 . . 1.364(2) ?
N1 C14 . . 1.335(3) ?
N2 C23 . . 1.336(3) ?
N2 C24 . . 1.374(2) ?
C25 C17 . . 1.407(3) ?
C25 C24 . . 1.435(3) ?
C23 C22 . . 1.413(3) ?
C23 C27 . . 1.496(3) ?
C7 C2 . . 1.396(3) ?
C7 C6 . . 1.394(3) ?
C7 H1c7 . . 0.96 ?
C3 C2 . . 1.396(3) ?
C3 C4 . . 1.397(3) ?
C1 C2 . . 1.490(3) ?
C17 C18 . . 1.427(3) ?
C17 C16 . . 1.416(3) ?
C14 C15 . . 1.406(3) ?
C14 C26 . . 1.494(3) ?
C12 C11 . . 1.373(3) ?
C12 C13 . . 1.389(3) ?
C12 H1c12 . . 0.96 ?
C24 C20 . . 1.401(3) ?
C11 C10 . . 1.369(3) ?
C6 C8 . . 1.487(3) ?
C6 C5 . . 1.398(3) ?
C9 C8 . . 1.389(3) ?
C9 C10 . . 1.372(3) ?
C13 C8 . . 1.407(3) ?
C13 H1c13 . . 0.96 ?
C4 C5 . . 1.377(3) ?
C4 H1c4 . . 0.96 ?
C20 C19 . . 1.435(3) ?
C20 C21 . . 1.408(3) ?
C5 H1c5 . . 0.96 ?
C10 H1c10 . . 0.96 ?
C15 C16 . . 1.365(3) ?
C15 H1c15 . . 0.96 ?
C19 C18 . . 1.341(4) ?
C19 H1c19 . . 0.96 ?
C18 H1c18 . . 0.96 ?
C16 H1c16 . . 0.96 ?
C21 C22 . . 1.360(3) ?
C21 H1c21 . . 0.96 ?
C22 H1c22 . . 0.96 ?
C27 H1c27 . . 0.96 ?
C27 H2c27 . . 0.96 ?
C27 H3c27 . . 0.96 ?
C26 H1c26 . . 0.96 ?
C26 H2c26 . . 0.96 ?
C26 H3c26 . . 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
Cl1 Co1 O1 . . . 101.18(4) ?
Cl1 Co1 N1 . . . 116.63(5) ?
Cl1 Co1 N2 . . . 112.36(5) ?
O1 Co1 N1 . . . 109.27(6) ?
O1 Co1 N2 . . . 135.16(6) ?
N1 Co1 N2 . . . 81.83(6) ?
Co1 O1 C1 . . . 108.29(12) ?
C3 O3 H1o3 . . . 106.5(18) ?
Co1 N1 C25 . . . 110.81(13) ?
Co1 N1 C14 . . . 128.85(13) ?
C25 N1 C14 . . . 119.62(16) ?
Co1 N2 C23 . . . 131.93(13) ?
Co1 N2 C24 . . . 109.41(13) ?
C23 N2 C24 . . . 118.49(17) ?
N1 C25 C17 . . . 122.58(18) ?
N1 C25 C24 . . . 117.28(16) ?
C17 C25 C24 . . . 120.08(18) ?
N2 C23 C22 . . . 120.87(18) ?
N2 C23 C27 . . . 118.52(18) ?
C22 C23 C27 . . . 120.61(19) ?
C2 C7 C6 . . . 121.98(19) ?
C2 C7 H1c7 . . . 119.01 ?
C6 C7 H1c7 . . . 119.01 ?
O3 C3 C2 . . . 123.25(18) ?
O3 C3 C4 . . . 117.39(18) ?
C2 C3 C4 . . . 119.36(18) ?
O1 C1 O2 . . . 120.63(19) ?
O1 C1 C2 . . . 119.75(18) ?
O2 C1 C2 . . . 119.61(19) ?
C25 C17 C18 . . . 118.9(2) ?
C25 C17 C16 . . . 116.69(18) ?
C18 C17 C16 . . . 124.37(19) ?
N1 C14 C15 . . . 120.71(19) ?
N1 C14 C26 . . . 117.51(18) ?
C15 C14 C26 . . . 121.8(2) ?
C11 C12 C13 . . . 118.39(19) ?
C11 C12 H1c12 . . . 120.81 ?
C13 C12 H1c12 . . . 120.81 ?
N2 C24 C25 . . . 117.47(17) ?
N2 C24 C20 . . . 123.13(18) ?
C25 C24 C20 . . . 119.35(17) ?
F2 C11 C12 . . . 119.54(18) ?
F2 C11 C10 . . . 117.80(18) ?
C12 C11 C10 . . . 122.65(19) ?
C7 C2 C3 . . . 119.34(18) ?
C7 C2 C1 . . . 120.01(18) ?
C3 C2 C1 . . . 120.64(17) ?
C7 C6 C8 . . . 122.05(18) ?
C7 C6 C5 . . . 117.20(17) ?
C8 C6 C5 . . . 120.74(18) ?
F1 C9 C8 . . . 119.35(17) ?
F1 C9 C10 . . . 116.36(18) ?
C8 C9 C10 . . . 124.28(19) ?
C12 C13 C8 . . . 121.79(19) ?
C12 C13 H1c13 . . . 119.1 ?
C8 C13 H1c13 . . . 119.1 ?
C6 C8 C9 . . . 123.01(18) ?
C6 C8 C13 . . . 121.42(17) ?
C9 C8 C13 . . . 115.56(17) ?
C3 C4 C5 . . . 120.14(19) ?
C3 C4 H1c4 . . . 119.93 ?
C5 C4 H1c4 . . . 119.93 ?
C24 C20 C19 . . . 119.0(2) ?
C24 C20 C21 . . . 116.98(18) ?
C19 C20 C21 . . . 124.05(19) ?
C6 C5 C4 . . . 121.95(19) ?
C6 C5 H1c5 . . . 119.03 ?
C4 C5 H1c5 . . . 119.03 ?
C11 C10 C9 . . . 117.27(19) ?
C11 C10 H1c10 . . . 121.36 ?
C9 C10 H1c10 . . . 121.36 ?
C14 C15 C16 . . . 120.5(2) ?
C14 C15 H1c15 . . . 119.77 ?
C16 C15 H1c15 . . . 119.77 ?
C20 C19 C18 . . . 121.5(2) ?
C20 C19 H1c19 . . . 119.24 ?
C18 C19 H1c19 . . . 119.24 ?
C17 C18 C19 . . . 121.0(2) ?
C17 C18 H1c18 . . . 119.49 ?
C19 C18 H1c18 . . . 119.49 ?
C17 C16 C15 . . . 119.9(2) ?
C17 C16 H1c16 . . . 120.07 ?
C15 C16 H1c16 . . . 120.07 ?
C20 C21 C22 . . . 119.7(2) ?
C20 C21 H1c21 . . . 120.16 ?
C22 C21 H1c21 . . . 120.16 ?
C23 C22 C21 . . . 120.7(2) ?
C23 C22 H1c22 . . . 119.66 ?
C21 C22 H1c22 . . . 119.66 ?
C23 C27 H1c27 . . . 109.47 ?
C23 C27 H2c27 . . . 109.47 ?
C23 C27 H3c27 . . . 109.47 ?
H1c27 C27 H2c27 . . . 109.47 ?
H1c27 C27 H3c27 . . . 109.47 ?
H2c27 C27 H3c27 . . . 109.47 ?
C14 C26 H1c26 . . . 109.47 ?
C14 C26 H2c26 . . . 109.47 ?
C14 C26 H3c26 . . . 109.47 ?
H1c26 C26 H2c26 . . . 109.47 ?
H1c26 C26 H3c26 . . . 109.47 ?
H2c26 C26 H3c26 . . . 109.47 ?

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
C7 H1c7 F1 . . . 0.96 2.38 2.849(2) 109.41 ?
C10 H1c10 O2 . . 4_555 0.96 2.30 3.215(3) 159.65 ?
O3 H1o3 O2 . . . 0.76(2) 1.91(2) 2.594(2) 150(2) ?
O3 H1o3 C1 . . . 0.76(2) 2.45(2) 2.903(3) 120(2) ?


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

# 11. STRUCTURE-FACTOR LIST



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2345892'
loop_
_audit_author_name
_audit_author_address
'Erika Samolova'
;Institute of Physics, Czech Academy of Sciences
Czech Republic
;
_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
chloridodiflunisalato(2,9-dimethyl-1,10-phenathroline)copper(ii)
_chemical_name_common            
chloridodiflunisalato(2,9-dimethyl-1,10-phenathroline)copper(ii)
_chemical_formula_moiety         'C27 H18 Cl Cu F2 N2 O3'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C27 H18 Cl Cu F2 N2 O3'
_chemical_formula_weight         555.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   9.4922(3)
_cell_length_b                   9.7102(3)
_cell_length_c                   13.8187(4)
_cell_angle_alpha                90.538(3)
_cell_angle_beta                 97.661(2)
_cell_angle_gamma                115.412(3)
_cell_volume                     1137.02(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            2

_cell_measurement_reflns_used    13029
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      67.25
_cell_measurement_temperature    120.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.6224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             564

_exptl_absorpt_coefficient_mu    2.885
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            brown
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.291
_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, AtlasS2, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            24668
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         67.36
_diffrn_reflns_theta_full        67.36
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.028
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_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             4077
_reflns_number_gt                3534
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_gt          0.0874
_refine_ls_R_factor_all          0.0433
_refine_ls_wR_factor_ref         0.0896
_refine_ls_goodness_of_fit_ref   1.94
_refine_ls_goodness_of_fit_gt    2.04
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         4077
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_number_constraints    68
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0243
_refine_ls_shift/su_mean         0.0015
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_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'
Cu -1.9646 0.5888 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0727 0.0534 '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 1.171.40.35a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_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
Cu1 Cu 0.11528(4) 0.29702(4) 0.31630(3) Uani 0.02652(14) 2 1 d . . .
Cl1 Cl 0.20380(6) 0.15546(6) 0.41982(4) Uani 0.0310(2) 2 1 d . . .
F2 F 1.26146(16) 0.8006(2) 0.18427(12) Uani 0.0472(7) 2 1 d . . .
O2 O 0.10980(19) 0.1755(2) 0.17051(13) Uani 0.0354(7) 2 1 d . . .
O1 O 0.30064(18) 0.38151(19) 0.24876(13) Uani 0.0311(6) 2 1 d . . .
O3 O 0.1614(2) 0.0444(2) 0.02060(15) Uani 0.0375(7) 2 1 d . . .
N2 N 0.1191(2) 0.4973(2) 0.36567(14) Uani 0.0225(7) 2 1 d . . .
N1 N -0.1153(2) 0.2175(2) 0.32021(15) Uani 0.0265(7) 2 1 d . . .
C24 C -0.0309(3) 0.4810(3) 0.36687(16) Uani 0.0226(8) 2 1 d . . .
F1a F 0.8921(3) 0.3030(3) 0.09053(19) Uani 0.0314(10) 2 0.56 d . . .
C6 C 0.6299(3) 0.3699(3) 0.08040(18) Uani 0.0269(9) 2 1 d . . .
C20 C -0.0652(3) 0.6021(3) 0.39314(17) Uani 0.0266(9) 2 1 d . . .
C7 C 0.5173(3) 0.3789(3) 0.13149(17) Uani 0.0260(9) 2 1 d . . .
C3 C 0.3124(3) 0.1508(3) 0.04285(19) Uani 0.0303(9) 2 1 d . . .
C11 C 1.1082(3) 0.6966(3) 0.15667(19) Uani 0.0354(10) 2 1 d . . .
C2 C 0.3606(3) 0.2701(3) 0.11510(17) Uani 0.0263(9) 2 1 d . . .
C23 C 0.2396(3) 0.6328(3) 0.39251(17) Uani 0.0252(8) 2 1 d . . .
C25 C -0.1558(3) 0.3313(3) 0.34213(17) Uani 0.0240(8) 2 1 d . . .
C18 C -0.3446(3) 0.4316(3) 0.36934(18) Uani 0.0315(10) 2 1 d . . .
C1 C 0.2506(3) 0.2761(3) 0.18030(18) Uani 0.0270(9) 2 1 d . . .
C8 C 0.7970(3) 0.4840(3) 0.10371(17) Uani 0.0284(9) 2 1 d . . .
C19 C -0.2266(3) 0.5729(3) 0.39339(18) Uani 0.0319(10) 2 1 d . . .
C17 C -0.3129(3) 0.3064(3) 0.34317(18) Uani 0.0277(9) 2 1 d . . .
C21 C 0.0638(3) 0.7455(3) 0.41865(18) Uani 0.0315(10) 2 1 d . . .
C12 C 0.9929(3) 0.7464(3) 0.1529(2) Uani 0.0367(10) 2 1 d . . .
C13 C 0.8382(3) 0.6379(3) 0.12596(19) Uani 0.0328(10) 2 1 d . . .
C16 C -0.4307(3) 0.1559(3) 0.3182(2) Uani 0.0348(10) 2 1 d . . .
C9 C 0.9217(3) 0.4426(3) 0.10859(18) Uani 0.0320(10) 2 1 d . . .
C4 C 0.4232(3) 0.1409(3) -0.00981(20) Uani 0.0350(10) 2 1 d . . .
C5 C 0.5792(3) 0.2467(3) 0.00965(19) Uani 0.0329(10) 2 1 d . . .
C22 C 0.2134(3) 0.7597(3) 0.41871(18) Uani 0.0303(9) 2 1 d . . .
C10 C 1.0782(3) 0.5476(3) 0.13447(18) Uani 0.0349(10) 2 1 d . . .
C14 C -0.2278(3) 0.0753(3) 0.29771(19) Uani 0.0315(9) 2 1 d . . .
C15 C -0.3886(3) 0.0436(3) 0.2957(2) Uani 0.0358(10) 2 1 d . . .
C26 C -0.1816(3) -0.0473(3) 0.2723(3) Uani 0.0443(11) 2 1 d . . .
C27 C 0.4041(3) 0.6480(3) 0.39415(19) Uani 0.0316(9) 2 1 d . . .
F1b F 0.7303(4) 0.6785(4) 0.1247(3) Uani 0.0436(14) 2 0.44 d . . .
H1c7 H 0.548471 0.462735 0.179558 Uiso 0.0312 2 1 d . . .
H1c18 H -0.451683 0.415094 0.369861 Uiso 0.0378 2 1 d . . .
H1c19 H -0.251045 0.655216 0.410924 Uiso 0.0383 2 1 d . . .
H1c21 H 0.04703 0.832711 0.435886 Uiso 0.0378 2 1 d . . .
H1c12 H 1.018035 0.851745 0.168267 Uiso 0.044 2 1 d . . .
H1c16 H -0.539906 0.132968 0.317115 Uiso 0.0417 2 1 d . . .
H1c4 H 0.390912 0.059806 -0.060053 Uiso 0.042 2 1 d . . .
H1c5 H 0.654766 0.236005 -0.025819 Uiso 0.0394 2 1 d . . .
H1c22 H 0.30175 0.85726 0.436822 Uiso 0.0363 2 1 d . . .
H1c10 H 1.162308 0.517129 0.136747 Uiso 0.0419 2 1 d . . .
H1c15 H -0.468811 -0.058675 0.278163 Uiso 0.0429 2 1 d . . .
H1c26 H -0.268074 -0.145418 0.275229 Uiso 0.0532 2 1 d . . .
H2c26 H -0.154907 -0.037235 0.207295 Uiso 0.0532 2 1 d . . .
H3c26 H -0.091982 -0.038307 0.317961 Uiso 0.0532 2 1 d . . .
H1c27 H 0.477305 0.73744 0.434822 Uiso 0.0379 2 1 d . . .
H2c27 H 0.41083 0.559198 0.419877 Uiso 0.0379 2 1 d . . .
H3c27 H 0.429298 0.657152 0.3288 Uiso 0.0379 2 1 d . . .
H1o3 H 0.111(5) 0.064(5) 0.052(4) Uiso 0.081(15) 2 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
Cu1 Cl1 . . 2.3131(8) ?
Cu1 O1 . . 1.9636(17) ?
Cu1 N2 . . 2.039(2) ?
Cu1 N1 . . 1.9925(19) ?
F2 C11 . . 1.365(2) ?
O2 C1 . . 1.261(2) ?
O1 C1 . . 1.270(3) ?
O3 C3 . . 1.349(3) ?
O3 H1o3 . . 0.82(6) ?
N2 C24 . . 1.365(3) ?
N2 C23 . . 1.328(2) ?
N1 C25 . . 1.362(4) ?
N1 C14 . . 1.334(3) ?
C24 C20 . . 1.406(4) ?
C24 C25 . . 1.427(3) ?
F1a C9 . . 1.277(4) ?
C6 C7 . . 1.390(4) ?
C6 C8 . . 1.481(3) ?
C6 C5 . . 1.404(4) ?
C20 C19 . . 1.433(4) ?
C20 C21 . . 1.406(3) ?
C7 C2 . . 1.390(3) ?
C7 H1c7 . . 0.96 ?
C3 C2 . . 1.398(3) ?
C3 C4 . . 1.392(4) ?
C11 C12 . . 1.369(5) ?
C11 C10 . . 1.372(4) ?
C2 C1 . . 1.485(4) ?
C23 C22 . . 1.411(4) ?
C23 C27 . . 1.501(4) ?
C25 C17 . . 1.406(4) ?
C18 C19 . . 1.349(3) ?
C18 C17 . . 1.427(4) ?
C18 H1c18 . . 0.96 ?
C8 C13 . . 1.392(4) ?
C8 C9 . . 1.398(4) ?
C19 H1c19 . . 0.96 ?
C17 C16 . . 1.409(3) ?
C21 C22 . . 1.364(4) ?
C21 H1c21 . . 0.96 ?
C12 C13 . . 1.389(3) ?
C12 H1c12 . . 0.96 ?
C13 F1b . . 1.244(5) ?
C16 C15 . . 1.360(5) ?
C16 H1c16 . . 0.96 ?
C9 C10 . . 1.387(3) ?
C4 C5 . . 1.381(3) ?
C4 H1c4 . . 0.96 ?
C5 H1c5 . . 0.96 ?
C22 H1c22 . . 0.96 ?
C10 H1c10 . . 0.96 ?
C14 C15 . . 1.417(4) ?
C14 C26 . . 1.489(5) ?
C15 H1c15 . . 0.96 ?
C26 H1c26 . . 0.96 ?
C26 H2c26 . . 0.96 ?
C26 H3c26 . . 0.96 ?
C27 H1c27 . . 0.96 ?
C27 H2c27 . . 0.96 ?
C27 H3c27 . . 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
Cl1 Cu1 O1 . . . 96.25(6) ?
Cl1 Cu1 N2 . . . 121.27(6) ?
Cl1 Cu1 N1 . . . 106.24(6) ?
O1 Cu1 N2 . . . 98.67(8) ?
O1 Cu1 N1 . . . 152.64(8) ?
N2 Cu1 N1 . . . 82.99(8) ?
Cu1 O1 C1 . . . 97.09(13) ?
C3 O3 H1o3 . . . 107(3) ?
Cu1 N2 C24 . . . 110.40(13) ?
Cu1 N2 C23 . . . 130.47(19) ?
C24 N2 C23 . . . 119.1(2) ?
Cu1 N1 C25 . . . 111.79(12) ?
Cu1 N1 C14 . . . 128.5(2) ?
C25 N1 C14 . . . 119.5(2) ?
N2 C24 C20 . . . 123.13(18) ?
N2 C24 C25 . . . 117.0(2) ?
C20 C24 C25 . . . 119.9(2) ?
C7 C6 C8 . . . 120.1(2) ?
C7 C6 C5 . . . 117.33(19) ?
C8 C6 C5 . . . 122.5(2) ?
C24 C20 C19 . . . 118.96(19) ?
C24 C20 C21 . . . 116.8(2) ?
C19 C20 C21 . . . 124.3(3) ?
C6 C7 C2 . . . 122.0(2) ?
C6 C7 H1c7 . . . 118.98 ?
C2 C7 H1c7 . . . 118.98 ?
O3 C3 C2 . . . 122.8(3) ?
O3 C3 C4 . . . 118.0(2) ?
C2 C3 C4 . . . 119.2(2) ?
F2 C11 C12 . . . 118.3(3) ?
F2 C11 C10 . . . 118.2(3) ?
C12 C11 C10 . . . 123.5(2) ?
C7 C2 C3 . . . 119.6(2) ?
C7 C2 C1 . . . 119.2(2) ?
C3 C2 C1 . . . 121.06(18) ?
N2 C23 C22 . . . 120.6(2) ?
N2 C23 C27 . . . 118.6(2) ?
C22 C23 C27 . . . 120.78(18) ?
N1 C25 C24 . . . 117.3(2) ?
N1 C25 C17 . . . 122.82(18) ?
C24 C25 C17 . . . 119.8(3) ?
C19 C18 C17 . . . 121.2(3) ?
C19 C18 H1c18 . . . 119.42 ?
C17 C18 H1c18 . . . 119.42 ?
O2 C1 O1 . . . 119.6(2) ?
O2 C1 C2 . . . 120.9(2) ?
O1 C1 C2 . . . 119.46(18) ?
C6 C8 C13 . . . 121.6(3) ?
C6 C8 C9 . . . 122.2(2) ?
C13 C8 C9 . . . 116.2(2) ?
C20 C19 C18 . . . 121.0(3) ?
C20 C19 H1c19 . . . 119.48 ?
C18 C19 H1c19 . . . 119.48 ?
C25 C17 C18 . . . 119.12(19) ?
C25 C17 C16 . . . 117.0(3) ?
C18 C17 C16 . . . 123.9(2) ?
C20 C21 C22 . . . 119.5(3) ?
C20 C21 H1c21 . . . 120.26 ?
C22 C21 H1c21 . . . 120.26 ?
C11 C12 C13 . . . 117.1(3) ?
C11 C12 H1c12 . . . 121.46 ?
C13 C12 H1c12 . . . 121.46 ?
C8 C13 C12 . . . 123.1(3) ?
C8 C13 F1b . . . 118.2(2) ?
C12 C13 F1b . . . 118.6(3) ?
C17 C16 C15 . . . 119.6(2) ?
C17 C16 H1c16 . . . 120.21 ?
C15 C16 H1c16 . . . 120.21 ?
F1a C9 C8 . . . 119.4(2) ?
F1a C9 C10 . . . 118.0(3) ?
C8 C9 C10 . . . 122.6(3) ?
C3 C4 C5 . . . 120.4(2) ?
C3 C4 H1c4 . . . 119.79 ?
C5 C4 H1c4 . . . 119.79 ?
C6 C5 C4 . . . 121.4(3) ?
C6 C5 H1c5 . . . 119.29 ?
C4 C5 H1c5 . . . 119.29 ?
C23 C22 C21 . . . 120.9(2) ?
C23 C22 H1c22 . . . 119.57 ?
C21 C22 H1c22 . . . 119.58 ?
C11 C10 C9 . . . 117.5(3) ?
C11 C10 H1c10 . . . 121.27 ?
C9 C10 H1c10 . . . 121.27 ?
N1 C14 C15 . . . 120.2(3) ?
N1 C14 C26 . . . 118.8(2) ?
C15 C14 C26 . . . 121.0(2) ?
C16 C15 C14 . . . 120.9(2) ?
C16 C15 H1c15 . . . 119.57 ?
C14 C15 H1c15 . . . 119.57 ?
C14 C26 H1c26 . . . 109.47 ?
C14 C26 H2c26 . . . 109.47 ?
C14 C26 H3c26 . . . 109.47 ?
H1c26 C26 H2c26 . . . 109.47 ?
H1c26 C26 H3c26 . . . 109.47 ?
H2c26 C26 H3c26 . . . 109.47 ?
C23 C27 H1c27 . . . 109.47 ?
C23 C27 H2c27 . . . 109.47 ?
C23 C27 H3c27 . . . 109.47 ?
H1c27 C27 H2c27 . . . 109.47 ?
H1c27 C27 H3c27 . . . 109.47 ?
H2c27 C27 H3c27 . . . 109.47 ?

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
C5 H1c5 F2 . . 2_765 0.96 2.50 3.367(3) 150.25 ?
C15 H1c15 F2 . . 1_345 0.96 2.49 3.289(2) 140.93 ?
O3 H1o3 O2 . . . 0.82(6) 1.90(5) 2.627(3) 147(4) ?
O3 H1o3 C1 . . . 0.82(6) 2.43(4) 2.902(3) 118(3) ?


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

# 11. STRUCTURE-FACTOR LIST





# For import please use the tool:
#"Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
   55    0    0    1    0
 4.232997 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Cu1       7  2     1.000000 0.115275 0.297019 0.316302
 0.014615 0.024033 0.041155 0.006742 0.010866 0.002437      0111111111
Cl1       3  2     1.000000 0.203804 0.155459 0.419818
 0.026445 0.030985 0.037745 0.014467 0.004830 0.002785      0111111111
F2        4  2     1.000000 1.261455 0.800611 0.184269
 0.018887 0.063884 0.041272 0.000425 0.008222 0.001822      0111111111
O2        6  2     1.000000 0.109803 0.175451 0.170508
 0.020114 0.042040 0.037602 0.005866 0.010140-0.001126      0111111111
O1        6  2     1.000000 0.300635 0.381512 0.248757
 0.021208 0.034960 0.036569 0.010224 0.010208-0.003946      0111111111
O3        6  2     1.000000 0.161446 0.044388 0.020600
 0.022464 0.039514 0.040631 0.003631 0.007038-0.007073      0111111111
N2        5  2     1.000000 0.119060 0.497280 0.365666
 0.019210 0.025676 0.023692 0.009672 0.007407 0.003824      0111111111
N1        5  2     1.000000-0.115311 0.217480 0.320214
 0.017948 0.026190 0.035231 0.008014 0.008925 0.006301      0111111111
C24       1  2     1.000000-0.030890 0.481038 0.366873
 0.020476 0.029821 0.019862 0.012243 0.006440 0.005493      0111111111
F1a       4  2     0.560000 0.892137 0.303030 0.090530
 0.025949 0.033057 0.042733 0.017923 0.011461 0.006355      0111111111
C6        1  2     1.000000 0.629861 0.369927 0.080397
 0.020631 0.033117 0.027317 0.010856 0.007909 0.005317      0111111111
C20       1  2     1.000000-0.065238 0.602096 0.393139
 0.028353 0.034906 0.020800 0.017398 0.004477 0.003073      0111111111
C7        1  2     1.000000 0.517273 0.378939 0.131489
 0.021252 0.030307 0.026075 0.010237 0.005719 0.001890      0111111111
C3        1  2     1.000000 0.312423 0.150790 0.042847
 0.021589 0.033077 0.031429 0.007509 0.003722 0.001582      0111111111
C11       1  2     1.000000 1.108240 0.696557 0.156671
 0.018153 0.049944 0.026570 0.002852 0.007579 0.005750      0111111111
C2        1  2     1.000000 0.360570 0.270139 0.115098
 0.020488 0.033395 0.025326 0.011258 0.006119 0.002810      0111111111
C23       1  2     1.000000 0.239610 0.632841 0.392507
 0.022908 0.026379 0.023248 0.007020 0.006199 0.004335      0111111111
C25       1  2     1.000000-0.155812 0.331276 0.342133
 0.019109 0.030163 0.024168 0.010480 0.008340 0.007560      0111111111
C18       1  2     1.000000-0.344566 0.431616 0.369341
 0.024734 0.050816 0.027686 0.022921 0.009368 0.007837      0111111111
C1        1  2     1.000000 0.250616 0.276104 0.180296
 0.018321 0.033634 0.030878 0.011828 0.007608 0.005517      0111111111
C8        1  2     1.000000 0.796992 0.483989 0.103709
 0.020960 0.038675 0.023978 0.009980 0.008616 0.004734      0111111111
C19       1  2     1.000000-0.226563 0.572947 0.393386
 0.034173 0.045918 0.028097 0.028176 0.007528 0.003027      0111111111
C17       1  2     1.000000-0.312939 0.306397 0.343175
 0.019956 0.040600 0.026910 0.015551 0.009163 0.010565      0111111111
C21       1  2     1.000000 0.063831 0.745496 0.418652
 0.039391 0.032318 0.027232 0.020301 0.003126 0.001018      0111111111
C12       1  2     1.000000 0.992915 0.746384 0.152918
 0.028552 0.039407 0.035729 0.006483 0.013097 0.005405      0111111111
C13       1  2     1.000000 0.838153 0.637890 0.125957
 0.024508 0.038208 0.034201 0.010011 0.011835 0.006407      0111111111
C16       1  2     1.000000-0.430725 0.155901 0.318202
 0.016388 0.043590 0.042426 0.009518 0.009869 0.014886      0111111111
C9        1  2     1.000000 0.921676 0.442618 0.108591
 0.025634 0.046381 0.026581 0.015981 0.010943 0.009914      0111111111
C4        1  2     1.000000 0.423217 0.140872-0.009805
 0.032057 0.038517 0.031396 0.012113 0.006342-0.005968      0111111111
C5        1  2     1.000000 0.579250 0.246711 0.009654
 0.027451 0.039118 0.032546 0.012801 0.012398-0.000026      0111111111
C22       1  2     1.000000 0.213363 0.759682 0.418710
 0.031432 0.027030 0.028296 0.009387 0.003000 0.000352      0111111111
C10       1  2     1.000000 1.078230 0.547599 0.134470
 0.021919 0.057906 0.027126 0.017364 0.010210 0.012676      0111111111
C14       1  2     1.000000-0.227840 0.075254 0.297708
 0.020834 0.029253 0.040696 0.006615 0.006896 0.007108      0111111111
C15       1  2     1.000000-0.388574 0.043560 0.295683
 0.017521 0.032555 0.050800 0.004184 0.007032 0.011403      0111111111
C26       1  2     1.000000-0.181600-0.047295 0.272294
 0.024593 0.026053 0.074944 0.005122 0.004377-0.000658      0111111111
C27       1  2     1.000000 0.404077 0.648026 0.394149
 0.020816 0.030537 0.038106 0.005724 0.006494 0.000323      0111111111
F1b       4  2     0.440000 0.730308 0.678511 0.124735
 0.031513 0.034609 0.063704 0.012390 0.010797 0.006937      0111111111
H1c7      2  1     1.000000 0.548471 0.462735 0.179558
 0.031209 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c18     2  1     1.000000-0.451683 0.415094 0.369861
 0.037821 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c19     2  1     1.000000-0.251045 0.655216 0.410924
 0.038331 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c21     2  1     1.000000 0.047030 0.832711 0.435886
 0.037801 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c12     2  1     1.000000 1.018035 0.851745 0.168267
 0.043993 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c16     2  1     1.000000-0.539906 0.132968 0.317115
 0.041707 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c4      2  1     1.000000 0.390912 0.059806-0.060053
 0.042048 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c5      2  1     1.000000 0.654766 0.236005-0.025819
 0.039427 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c22     2  1     1.000000 0.301750 0.857260 0.436822
 0.036316 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c10     2  1     1.000000 1.162308 0.517129 0.136747
 0.041904 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c15     2  1     1.000000-0.468811-0.058675 0.278163
 0.042914 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c26     2  1     1.000000-0.268074-0.145418 0.275229
 0.053167 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c26     2  1     1.000000-0.154907-0.037235 0.207295
 0.053167 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c26     2  1     1.000000-0.091982-0.038307 0.317961
 0.053167 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c27     2  1     1.000000 0.477305 0.737440 0.434822
 0.037876 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c27     2  1     1.000000 0.410830 0.559198 0.419877
 0.037876 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c27     2  1     1.000000 0.429298 0.657152 0.328800
 0.037876 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1o3      2  1     1.000000 0.110811 0.064174 0.051914
 0.081093 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
----------------------------   s.u. block   ----------------------------
 0.007123 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Cu1                0.000000 0.000035 0.000036 0.000027
 0.000176 0.000182 0.000235 0.000133 0.000136 0.000136
Cl1                0.000000 0.000064 0.000062 0.000044
 0.000285 0.000286 0.000344 0.000232 0.000227 0.000227
F2                 0.000000 0.000164 0.000202 0.000119
 0.000702 0.001038 0.000922 0.000684 0.000617 0.000758
O2                 0.000000 0.000188 0.000206 0.000133
 0.000828 0.000962 0.001034 0.000735 0.000701 0.000763
O1                 0.000000 0.000182 0.000190 0.000128
 0.000785 0.000871 0.000987 0.000684 0.000680 0.000726
O3                 0.000000 0.000212 0.000214 0.000147
 0.000842 0.000996 0.001110 0.000767 0.000767 0.000801
N2                 0.000000 0.000210 0.000205 0.000137
 0.000888 0.000899 0.000991 0.000749 0.000715 0.000719
N1                 0.000000 0.000213 0.000213 0.000151
 0.000899 0.000945 0.001147 0.000767 0.000772 0.000788
C24                0.000000 0.000253 0.000253 0.000160
 0.001054 0.001105 0.001132 0.000907 0.000831 0.000853
F1a                0.000000 0.000274 0.000270 0.000190
 0.001192 0.001285 0.001525 0.001030 0.001035 0.001052
C6                 0.000000 0.000262 0.000269 0.000176
 0.001107 0.001180 0.001257 0.000955 0.000900 0.000932
C20                0.000000 0.000276 0.000269 0.000169
 0.001186 0.001210 0.001184 0.001007 0.000897 0.000906
C7                 0.000000 0.000259 0.000265 0.000174
 0.001089 0.001166 0.001241 0.000936 0.000897 0.000928
C3                 0.000000 0.000271 0.000276 0.000186
 0.001127 0.001211 0.001343 0.000973 0.000954 0.000989
C11                0.000000 0.000276 0.000320 0.000187
 0.001125 0.001516 0.001314 0.001048 0.000928 0.001078
C2                 0.000000 0.000260 0.000266 0.000173
 0.001081 0.001186 0.001238 0.000944 0.000892 0.000925
C23                0.000000 0.000263 0.000252 0.000167
 0.001103 0.001089 0.001195 0.000903 0.000874 0.000866
C25                0.000000 0.000253 0.000253 0.000165
 0.001065 0.001134 0.001208 0.000922 0.000861 0.000891
C18                0.000000 0.000283 0.000302 0.000180
 0.001203 0.001488 0.001315 0.001136 0.000958 0.001060
C1                 0.000000 0.000257 0.000268 0.000179
 0.001079 0.001195 0.001315 0.000953 0.000914 0.000978
C8                 0.000000 0.000265 0.000283 0.000173
 0.001125 0.001266 0.001228 0.000988 0.000903 0.000959
C19                0.000000 0.000292 0.000304 0.000182
 0.001318 0.001423 0.001338 0.001185 0.001005 0.001029
C17                0.000000 0.000263 0.000279 0.000175
 0.001084 0.001281 0.001262 0.000988 0.000896 0.000979
C21                0.000000 0.000298 0.000278 0.000180
 0.001377 0.001239 0.001325 0.001101 0.001028 0.000970
C12                0.000000 0.000295 0.000314 0.000198
 0.001282 0.001387 0.001475 0.001084 0.001055 0.001097
C13                0.000000 0.000281 0.000292 0.000191
 0.001192 0.001322 0.001417 0.001050 0.000997 0.001046
C16                0.000000 0.000276 0.000298 0.000200
 0.001111 0.001403 0.001540 0.001024 0.000993 0.001131
C9                 0.000000 0.000283 0.000306 0.000183
 0.001199 0.001462 0.001315 0.001080 0.000956 0.001037
C4                 0.000000 0.000299 0.000304 0.000195
 0.001312 0.001347 0.001412 0.001099 0.001039 0.001067
C5                 0.000000 0.000285 0.000285 0.000188
 0.001245 0.001337 0.001399 0.001074 0.001020 0.001046
C22                0.000000 0.000290 0.000273 0.000180
 0.001269 0.001148 0.001316 0.000993 0.000982 0.000927
C10                0.000000 0.000280 0.000325 0.000184
 0.001188 0.001650 0.001341 0.001153 0.000967 0.001132
C14                0.000000 0.000272 0.000273 0.000194
 0.001123 0.001177 0.001487 0.000953 0.000995 0.001010
C15                0.000000 0.000277 0.000292 0.000211
 0.001121 0.001262 0.001677 0.000982 0.001058 0.001115
C26                0.000000 0.000300 0.000286 0.000254
 0.001274 0.001240 0.002203 0.001028 0.001271 0.001241
C27                0.000000 0.000267 0.000275 0.000190
 0.001122 0.001206 0.001472 0.000954 0.000975 0.001007
F1b                0.000000 0.000397 0.000384 0.000299
 0.001762 0.001735 0.002484 0.001465 0.001597 0.001599
H1c7               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c18              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c19              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c21              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c12              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c16              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c4               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c5               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c22              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c10              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c15              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c26              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c26              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H3c26              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c27              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c27              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H3c27              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1o3               0.000000 0.005481 0.005290 0.003560
 0.014738 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ----------------------------
    0
--------------------------   Fourier maxima   --------------------------
    1    1    1
max1      1  1     1.000000 0.113237 0.404192 0.341592      000  0  0  0
     0.74     0.51
max2      1  1     1.000000 0.000000 0.000000 0.000000      000  0  0  0
     0.91     0.50
max3      1  1     1.000000 0.102149 0.076149 0.061102      000  0  0  0
     0.60     0.48
max4      1  1     1.000000 0.033411 0.461249 0.623120      000  0  0  0
     0.56     0.35
max5      1  1     1.000000 0.138580 0.208928 0.390881      000  0  0  0
     0.46     0.35
max6      1  1     1.000000 0.190185 0.249339 0.341068      000  0  0  0
     0.53     0.34
max7      1  1     1.000000 0.201775 0.248457 0.438527      000  0  0  0
     0.45     0.34
max8      1  1     1.000000 0.225215 0.693413 0.404082      000  0  0  0
     0.39     0.28
max9      1  1     1.000000 0.088673 0.142767 0.108805      000  0  0  0
     0.34     0.27
max10     1  1     1.000000 0.075296 0.578010 0.648939      000  0  0  0
     0.44     0.25
--------------------------   Fourier minima   --------------------------
    1    1    1
min1      1  1     1.000000 0.203584 0.331370 0.295587      000  0  0  0
     0.41     0.24
min2      1  1     1.000000 0.001965 0.972246 0.484596      000  0  0  0
     0.22     0.20
min3      1  1     1.000000 0.123285 0.547652 0.000209      000  0  0  0
     0.19     0.19
min4      1  1     1.000000 0.010928 0.925526 0.798274      000  0  0  0
     0.22     0.19
min5      1  1     1.000000 0.246696 0.603262 0.011522      000  0  0  0
     0.17     0.18
min6      1  1     1.000000 0.371483 0.502929 0.843825      000  0  0  0
     0.19     0.17
min7      1  1     1.000000 0.030911 0.661195 0.001290      000  0  0  0
     0.16     0.16
min8      1  1     1.000000 0.404039 0.454389 0.216247      000  0  0  0
     0.19     0.16
min9      1  1     1.000000 0.147981 0.626673 0.022007      000  0  0  0
     0.17     0.16
min10     1  1     1.000000 0.023185 0.252778 0.330765      000  0  0  0
     0.27     0.15
#------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2020
title
cell 9.4922 9.7102 13.8187 90.538 97.661 115.412
esdcell 0.0003 0.0003 0.0004 0.003 0.002 0.003
spgroup P-1 2 1
lattice P
symmetry x y z
symmetry -x -y -z
unitsnumb 2
atlist C27 H18 Cl F2 N2 O3 Cu
formtab -62
atom C atradius 0.77 color 128073041
atom H atradius 0.46 color 255204204
atom Cl atradius 0.99 color 49252002
atom F atradius 0.72 color 176185230
atom N atradius 0.74 color 176185230
atom O atradius 0.74 color 254003000
atom Cu atradius 1.28 color 34071220
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1
end dist
fourier
  maptype 6
end fourier
refine
 wilsonmod 0
  fsquare 1 skipbad 1 refexcl 9
  keep hydro triang C7 2 1 C2 C6 0.96 H1c7
  keep ADP riding C7 1.2 H1c7
  keep hydro triang C18 2 1 C19 C17 0.96 H1c18
  keep ADP riding C18 1.2 H1c18
  keep hydro triang C19 2 1 C18 C20 0.96 H1c19
  keep ADP riding C19 1.2 H1c19
  keep hydro triang C21 2 1 C22 C20 0.96 H1c21
  keep ADP riding C21 1.2 H1c21
  keep hydro triang C12 2 1 C11 C13 0.96 H1c12
  keep ADP riding C12 1.2 H1c12
  keep hydro triang C16 2 1 C15 C17 0.96 H1c16
  keep ADP riding C16 1.2 H1c16
  keep hydro triang C4 2 1 C5 C3 0.96 H1c4
  keep ADP riding C4 1.2 H1c4
  keep hydro triang C5 2 1 C4 C6 0.96 H1c5
  keep ADP riding C5 1.2 H1c5
  keep hydro triang C22 2 1 C21 C23 0.96 H1c22
  keep ADP riding C22 1.2 H1c22
  keep hydro triang C10 2 1 C11 C9 0.96 H1c10
  keep ADP riding C10 1.2 H1c10
  keep hydro triang C15 2 1 C16 C14 0.96 H1c15
  keep ADP riding C15 1.2 H1c15
  keep hydro tetrahed C26 1 3 C14 0.96 H1c26 H2c26 H3c26
  keep ADP riding C26 1.2 H1c26 H2c26 H3c26
  keep hydro tetrahed C27 1 3 C23 0.96 H1c27 H2c27 H3c27
  keep ADP riding C27 1.2 H1c27 H2c27 H3c27
end refine
;




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_preparation       Luminescent
