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

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

data_MOS_1
_audit_block_doi                 10.5517/ccdc.csd.cc22c8g6
_database_code_depnum_ccdc_archive 'CCDC 1917457'
loop_
_audit_author_name
_audit_author_address
'Jian Luan'
;Northeastern University
China
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_audit_creation_date             2018-06-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Cu, 2(C15 H15 F2 N)'
_chemical_formula_sum            'C30 H30 Cl4 Cu F4 N2'
_chemical_formula_weight         699.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9316(5)
_cell_length_b                   12.8000(6)
_cell_length_c                   14.2699(7)
_cell_angle_alpha                96.338(2)
_cell_angle_beta                 106.813(2)
_cell_angle_gamma                112.103(2)
_cell_volume                     1558.96(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.334
_cell_measurement_theta_min      2.967
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1086 before and 0.0444 after correction.
The Ratio of minimum to maximum transmission is 0.8190.
The λ/2 correction factor is 0.00150.
The disorder may be caused by the overlarge thermal vibration of the terminal atoms of the molecule, which is common in organic ligands and have not been found a better model for these.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             714
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28615
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         2.967
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6181
_reflns_number_total             7744
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7744
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+1.1459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 C20, C21
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C20 \\sim C21: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2A)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C23(H23A,H23B), C9(H9A,H9B), C22(H22A,H22B),
 C24(H24A,H24B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C17(H17), C11(H11), C30(H30), C2(H2), C1(H1A), C3(H3), C20(H20),
 C28(H28), C12(H12), C27(H27), C29(H29), C13(H13), C14(H14), C16(H16), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43249(3) 0.31020(2) 0.22194(2) 0.03830(9) Uani 1 1 d . . . . .
Cl2 Cl 0.63121(7) 0.48942(5) 0.28526(4) 0.04008(13) Uani 1 1 d . . . . .
Cl1 Cl 0.47044(8) 0.22638(5) 0.35080(5) 0.05021(16) Uani 1 1 d . . . . .
Cl3 Cl 0.40525(10) 0.18064(6) 0.09137(5) 0.05582(18) Uani 1 1 d . . . . .
Cl4 Cl 0.23389(8) 0.35412(6) 0.15445(5) 0.05456(17) Uani 1 1 d . . . . .
F2 F 0.3277(2) 0.22703(17) 0.54209(17) 0.0770(6) Uani 1 1 d . . . . .
N1 N 0.63664(19) 0.42893(14) 0.54155(13) 0.0284(3) Uani 1 1 d . . . . .
H1 H 0.5600 0.3590 0.4883 0.034 Uiso 1 1 calc R . . . .
N2 N 0.3910(2) 0.33597(15) 0.93419(13) 0.0332(4) Uani 1 1 d . . . . .
H2A H 0.3789 0.2714 0.9670 0.040 Uiso 1 1 calc R . . . .
F1 F 1.0022(2) 0.4957(2) 0.73371(15) 0.0852(6) Uani 1 1 d . . . . .
F3 F 0.4110(3) 0.09041(17) 0.8639(2) 0.0948(7) Uani 1 1 d . . . . .
C8 C 0.5887(2) 0.52433(17) 0.52014(17) 0.0308(4) Uani 1 1 d . . . . .
H8A H 0.6287 0.5578 0.4707 0.037 Uiso 1 1 calc R . . . .
H8B H 0.6318 0.5853 0.5816 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7942(2) 0.4503(2) 0.53401(17) 0.0353(4) Uani 1 1 d . . . . .
H7A H 0.8232 0.3907 0.5571 0.042 Uiso 1 1 calc R . . . .
H7B H 0.7833 0.4415 0.4635 0.042 Uiso 1 1 calc R . . . .
C23 C 0.4895(3) 0.44506(18) 1.01843(16) 0.0362(5) Uani 1 1 d . . . . .
H23A H 0.5910 0.4468 1.0507 0.043 Uiso 1 1 calc R . . . .
H23B H 0.4411 0.4433 1.0687 0.043 Uiso 1 1 calc R . . . .
F4 F 0.1279(3) 0.2272(3) 0.67009(17) 0.1176(10) Uani 1 1 d . . . . .
C9 C 0.6259(3) 0.4014(2) 0.64057(17) 0.0356(5) Uani 1 1 d . . . . .
H9A H 0.7243 0.4498 0.6949 0.043 Uiso 1 1 calc R . . . .
H9B H 0.5461 0.4197 0.6544 0.043 Uiso 1 1 calc R . . . .
C5 C 0.9243(3) 0.5673(2) 0.59303(19) 0.0410(5) Uani 1 1 d . . . . .
C22 C 0.4699(3) 0.3189(2) 0.86071(17) 0.0388(5) Uani 1 1 d . . . . .
H22A H 0.3925 0.2615 0.7994 0.047 Uiso 1 1 calc R . . . .
H22B H 0.5165 0.3916 0.8429 0.047 Uiso 1 1 calc R . . . .
C24 C 0.2266(3) 0.3217(2) 0.87997(19) 0.0408(5) Uani 1 1 d . . . . .
H24A H 0.1874 0.3471 0.9286 0.049 Uiso 1 1 calc R . . . .
H24B H 0.2279 0.3700 0.8321 0.049 Uiso 1 1 calc R . . . .
C18 C 0.5921(3) 0.2798(2) 0.90512(18) 0.0412(5) Uani 1 1 d . . . . .
C10 C 0.5876(3) 0.2758(2) 0.63814(19) 0.0416(5) Uani 1 1 d . . . . .
C4 C 0.9547(3) 0.6605(3) 0.5484(3) 0.0583(7) Uani 1 1 d . . . . .
H4 H 0.8911 0.6510 0.4828 0.070 Uiso 1 1 calc R . . . .
C25 C 0.1217(3) 0.1971(2) 0.8254(2) 0.0456(6) Uani 1 1 d . . . . .
C6 C 1.0248(3) 0.5854(3) 0.6895(2) 0.0572(7) Uani 1 1 d . . . . .
C15 C 0.4369(4) 0.1928(3) 0.5899(2) 0.0572(7) Uani 1 1 d . . . . .
C17 C 0.7505(3) 0.3605(3) 0.9507(3) 0.0657(8) Uani 1 1 d . . . . .
H17 H 0.7795 0.4388 0.9520 0.079 Uiso 1 1 calc R . . . .
C19 C 0.5583(4) 0.1665(2) 0.9055(3) 0.0604(8) Uani 1 1 d . . . . .
C11 C 0.6966(4) 0.2377(3) 0.6856(3) 0.0637(8) Uani 1 1 d . . . . .
H11 H 0.7999 0.2910 0.7194 0.076 Uiso 1 1 calc R . . . .
C30 C 0.0647(3) 0.1165(3) 0.8801(3) 0.0725(10) Uani 1 1 d . . . . .
H30 H 0.0892 0.1415 0.9491 0.087 Uiso 1 1 calc R . . . .
C26 C 0.0795(4) 0.1552(3) 0.7244(3) 0.0697(9) Uani 1 1 d . . . . .
C2 C 1.1747(4) 0.7812(4) 0.6969(4) 0.0910(13) Uani 1 1 d . . . . .
H2 H 1.2579 0.8531 0.7315 0.109 Uiso 1 1 calc R . . . .
C1 C 1.1494(4) 0.6914(4) 0.7419(3) 0.0794(11) Uani 1 1 d . . . . .
H1A H 1.2149 0.7009 0.8069 0.095 Uiso 1 1 calc R . . . .
C3 C 1.0778(4) 0.7667(3) 0.6000(4) 0.0844(12) Uani 1 1 d . . . . .
H3 H 1.0958 0.8288 0.5697 0.101 Uiso 1 1 calc R . . . .
C20 C 0.6724(6) 0.1288(3) 0.9498(3) 0.0849(12) Uani 1 1 d . U . . .
H20 H 0.6466 0.0510 0.9497 0.102 Uiso 1 1 calc R . . . .
C28 C -0.0625(5) -0.0361(4) 0.7313(6) 0.112(2) Uani 1 1 d . . . . .
H28 H -0.1236 -0.1147 0.7000 0.135 Uiso 1 1 calc R . . . .
C12 C 0.6527(6) 0.1203(4) 0.6833(4) 0.0888(13) Uani 1 1 d . . . . .
H12 H 0.7268 0.0954 0.7155 0.107 Uiso 1 1 calc R . . . .
C27 C -0.0113(5) 0.0383(4) 0.6748(4) 0.1013(16) Uani 1 1 d . . . . .
H27 H -0.0361 0.0121 0.6059 0.122 Uiso 1 1 calc R . . . .
C29 C -0.0273(5) 0.0009(4) 0.8313(5) 0.0998(15) Uani 1 1 d . . . . .
H29 H -0.0652 -0.0520 0.8675 0.120 Uiso 1 1 calc R . . . .
C13 C 0.5027(7) 0.0422(4) 0.6344(4) 0.1020(16) Uani 1 1 d . . . . .
H13 H 0.4744 -0.0362 0.6329 0.122 Uiso 1 1 calc R . . . .
C14 C 0.3920(6) 0.0772(3) 0.5869(4) 0.0906(12) Uani 1 1 d . . . . .
H14 H 0.2887 0.0236 0.5535 0.109 Uiso 1 1 calc R . . . .
C16 C 0.8609(4) 0.3231(4) 0.9929(3) 0.0893(12) Uani 1 1 d . . . . .
H16 H 0.9650 0.3764 1.0222 0.107 Uiso 1 1 calc R . . . .
C21 C 0.8216(5) 0.2108(4) 0.9927(4) 0.0895(12) Uani 1 1 d . U . . .
H21 H 0.8993 0.1884 1.0230 0.107 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl2 2.2533(6) . ?
Cu1 Cl1 2.2390(6) . ?
Cu1 Cl3 2.2324(7) . ?
Cu1 Cl4 2.2337(7) . ?
F2 C15 1.353(3) . ?
N1 H1 0.9800 . ?
N1 C8 1.499(2) . ?
N1 C7 1.522(3) . ?
N1 C9 1.517(3) . ?
N2 H2A 0.9800 . ?
N2 C23 1.508(3) . ?
N2 C22 1.521(3) . ?
N2 C24 1.521(3) . ?
F1 C6 1.347(4) . ?
F3 C19 1.318(4) . ?
C8 C8 1.526(4) 2_666 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C5 1.502(3) . ?
C23 C23 1.518(4) 2_667 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
F4 C26 1.312(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.500(3) . ?
C5 C4 1.389(4) . ?
C5 C6 1.380(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C18 1.486(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.497(3) . ?
C18 C17 1.415(4) . ?
C18 C19 1.361(4) . ?
C10 C15 1.374(4) . ?
C10 C11 1.383(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.375(5) . ?
C25 C30 1.409(4) . ?
C25 C26 1.361(4) . ?
C6 C1 1.382(5) . ?
C15 C14 1.367(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.368(5) . ?
C19 C20 1.408(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.377(5) . ?
C26 C27 1.390(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.354(6) . ?
C2 C3 1.383(6) . ?
C1 H1A 0.9300 . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.354(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.364(8) . ?
C28 C29 1.349(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.353(7) . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.370(6) . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C16 C21 1.339(6) . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cl2 102.49(2) . . ?
Cl3 Cu1 Cl2 123.62(3) . . ?
Cl3 Cu1 Cl1 103.41(3) . . ?
Cl3 Cu1 Cl4 101.30(3) . . ?
Cl4 Cu1 Cl2 100.71(3) . . ?
Cl4 Cu1 Cl1 127.84(3) . . ?
C8 N1 H1 106.2 . . ?
C8 N1 C7 113.26(16) . . ?
C8 N1 C9 111.76(16) . . ?
C7 N1 H1 106.2 . . ?
C9 N1 H1 106.2 . . ?
C9 N1 C7 112.59(16) . . ?
C23 N2 H2A 105.5 . . ?
C23 N2 C22 113.53(17) . . ?
C23 N2 C24 113.84(17) . . ?
C22 N2 H2A 105.5 . . ?
C24 N2 H2A 105.5 . . ?
C24 N2 C22 112.05(17) . . ?
N1 C8 C8 109.8(2) . 2_666 ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C8 C8 H8A 109.7 2_666 . ?
C8 C8 H8B 109.7 2_666 . ?
H8A C8 H8B 108.2 . . ?
N1 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C5 C7 N1 115.32(17) . . ?
C5 C7 H7A 108.4 . . ?
C5 C7 H7B 108.4 . . ?
N2 C23 C23 112.6(2) . 2_667 ?
N2 C23 H23A 109.1 . . ?
N2 C23 H23B 109.1 . . ?
C23 C23 H23A 109.1 2_667 . ?
C23 C23 H23B 109.1 2_667 . ?
H23A C23 H23B 107.8 . . ?
N1 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 N1 111.86(18) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C4 C5 C7 120.2(2) . . ?
C6 C5 C7 122.5(2) . . ?
C6 C5 C4 117.1(3) . . ?
N2 C22 H22A 109.3 . . ?
N2 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C18 C22 N2 111.40(18) . . ?
C18 C22 H22A 109.3 . . ?
C18 C22 H22B 109.3 . . ?
N2 C24 H24A 109.6 . . ?
N2 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 N2 110.29(18) . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C17 C18 C22 120.8(2) . . ?
C19 C18 C22 122.3(2) . . ?
C19 C18 C17 116.8(3) . . ?
C15 C10 C9 119.8(2) . . ?
C15 C10 C11 116.9(3) . . ?
C11 C10 C9 123.2(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C30 C25 C24 119.6(3) . . ?
C26 C25 C24 123.5(3) . . ?
C26 C25 C30 116.9(3) . . ?
F1 C6 C5 118.8(3) . . ?
F1 C6 C1 118.6(3) . . ?
C5 C6 C1 122.6(3) . . ?
F2 C15 C10 118.4(2) . . ?
F2 C15 C14 118.3(3) . . ?
C14 C15 C10 123.3(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.0 . . ?
F3 C19 C18 117.5(3) . . ?
F3 C19 C20 119.5(3) . . ?
C18 C19 C20 122.9(3) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
F4 C26 C25 119.2(3) . . ?
F4 C26 C27 117.4(4) . . ?
C25 C26 C27 123.4(4) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C6 C1 H1A 120.6 . . ?
C2 C1 C6 118.9(4) . . ?
C2 C1 H1A 120.6 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C19 C20 H20 121.4 . . ?
C21 C20 C19 117.1(3) . . ?
C21 C20 H20 121.4 . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C29 C28 C27 122.0(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C26 C27 H27 121.4 . . ?
C28 C27 C26 117.2(4) . . ?
C28 C27 H27 121.4 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.3(5) . . ?
C28 C29 H29 119.8 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 118.4(4) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C17 C16 H16 119.5 . . ?
C21 C16 C17 121.0(4) . . ?
C21 C16 H16 119.5 . . ?
C20 C21 H21 118.9 . . ?
C16 C21 C20 122.2(4) . . ?
C16 C21 H21 118.9 . . ?

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

data_MOS_4
_audit_block_doi                 10.5517/ccdc.csd.cc22c8h7
_database_code_depnum_ccdc_archive 'CCDC 1917458'
loop_
_audit_author_name
_audit_author_address
'Jian Luan'
;Northeastern University
China
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Co, 2(C15 H15 F2 N)'
_chemical_formula_sum            'C30 H30 Cl4 Co F4 N2'
_chemical_formula_weight         695.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0083(5)
_cell_length_b                   12.4895(6)
_cell_length_c                   14.2962(7)
_cell_angle_alpha                93.778(2)
_cell_angle_beta                 108.137(2)
_cell_angle_gamma                110.772(2)
_cell_volume                     1556.27(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9594
_cell_measurement_temperature    298
_cell_measurement_theta_max      33.651
_cell_measurement_theta_min      3.023
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1177 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.7543.
The λ/2 correction factor is 0.00150.
The disorder may be caused by the overlarge thermal vibration of the terminal atoms of the molecule, which is common in organic ligands and have not been found a better model for these.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39078
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         33.795
_diffrn_reflns_theta_min         3.024
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD Areadetetor'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8647
_reflns_number_total             12424
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.399
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         12424
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+1.1450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C9(H9A,H9B),
 C7(H7A,H7B)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C26(H26), C19(H19), C12(H12), C29(H29), C28(H28), C27(H27),
 C14(H14), C13(H13), C16(H16), C18(H18), C17(H17), C2(H2A), C4(H4), C5(H5),
 C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.44124(4) 0.30589(3) -0.26858(2) 0.03609(9) Uani 1 1 d . . . . .
Cl2 Cl 0.64614(7) 0.48128(5) -0.21498(4) 0.04071(13) Uani 1 1 d . . . . .
Cl4 Cl 0.43395(8) 0.21864(5) -0.13479(5) 0.04846(15) Uani 1 1 d . . . . .
Cl1 Cl 0.45770(9) 0.19183(5) -0.39053(5) 0.04867(15) Uani 1 1 d . . . . .
Cl3 Cl 0.23151(7) 0.34614(6) -0.33616(6) 0.05260(16) Uani 1 1 d . . . . .
N2 N 0.36888(18) 0.57917(14) -0.04714(13) 0.0283(3) Uani 1 1 d . . . . .
H2 H 0.4439 0.6482 0.0042 0.034 Uiso 1 1 calc R . . . .
F2 F 0.5730(2) 0.90738(15) -0.38050(18) 0.0720(6) Uani 1 1 d . . . . .
F3 F 0.6874(2) 0.76207(18) -0.0670(2) 0.0767(6) Uani 1 1 d . . . . .
F4 F 0.0170(2) 0.5207(2) -0.24587(16) 0.0771(6) Uani 1 1 d . . . . .
N1 N 0.6058(2) 0.66406(15) -0.43957(13) 0.0326(3) Uani 1 1 d . . . . .
H1 H 0.6110 0.7297 -0.4743 0.039 Uiso 1 1 calc R . . . .
C8 C 0.5084(3) 0.55561(17) -0.52006(16) 0.0350(4) Uani 1 1 d . . . . .
H8A H 0.5539 0.5569 -0.5710 0.042 Uiso 1 1 calc R . . . .
H8B H 0.4077 0.5560 -0.5517 0.042 Uiso 1 1 calc R . . . .
C22 C 0.3835(3) 0.60644(18) -0.14636(16) 0.0339(4) Uani 1 1 d . . . . .
H22A H 0.4579 0.5804 -0.1589 0.041 Uiso 1 1 calc R . . . .
H22B H 0.2857 0.5644 -0.2004 0.041 Uiso 1 1 calc R . . . .
C23 C 0.4127(2) 0.47936(17) -0.01867(17) 0.0312(4) Uani 1 1 d . . . . .
H23A H 0.3663 0.4158 -0.0764 0.037 Uiso 1 1 calc R . . . .
H23B H 0.3756 0.4509 0.0338 0.037 Uiso 1 1 calc R . . . .
C24 C 0.2130(2) 0.5634(2) -0.04221(18) 0.0362(4) Uani 1 1 d . . . . .
H24A H 0.2217 0.5719 0.0276 0.043 Uiso 1 1 calc R . . . .
H24B H 0.1854 0.6252 -0.0687 0.043 Uiso 1 1 calc R . . . .
C9 C 0.5360(3) 0.6806(2) -0.36181(17) 0.0370(4) Uani 1 1 d . . . . .
H9A H 0.5017 0.6084 -0.3379 0.044 Uiso 1 1 calc R . . . .
H9B H 0.6136 0.7407 -0.3049 0.044 Uiso 1 1 calc R . . . .
C20 C 0.4326(3) 0.7350(2) -0.14508(18) 0.0386(4) Uani 1 1 d . . . . .
C10 C 0.4042(3) 0.71455(19) -0.40422(18) 0.0371(4) Uani 1 1 d . . . . .
C25 C 0.0871(2) 0.4480(2) -0.09888(19) 0.0395(5) Uani 1 1 d . . . . .
C7 C 0.7703(3) 0.6766(2) -0.39130(19) 0.0409(5) Uani 1 1 d . . . . .
H7A H 0.7749 0.6226 -0.3458 0.049 Uiso 1 1 calc R . . . .
H7B H 0.8064 0.6568 -0.4429 0.049 Uiso 1 1 calc R . . . .
C30 C -0.0067(3) 0.4302(3) -0.1978(2) 0.0512(6) Uani 1 1 d . . . . .
C15 C 0.2535(3) 0.6342(2) -0.4361(2) 0.0523(6) Uani 1 1 d . . . . .
H15 H 0.2329 0.5566 -0.4307 0.063 Uiso 1 1 calc R . . . .
C11 C 0.4277(3) 0.8287(2) -0.4121(2) 0.0474(6) Uani 1 1 d . . . . .
C1 C 0.8714(3) 0.7984(3) -0.3348(3) 0.0582(7) Uani 1 1 d . U . . .
C26 C 0.0544(3) 0.3543(3) -0.0497(3) 0.0556(7) Uani 1 1 d . . . . .
H26 H 0.1127 0.3636 0.0175 0.067 Uiso 1 1 calc R . . . .
C21 C 0.5848(3) 0.8076(2) -0.1063(2) 0.0514(6) Uani 1 1 d . . . . .
C19 C 0.3296(4) 0.7861(3) -0.1839(3) 0.0598(8) Uani 1 1 d . . . . .
H19 H 0.2252 0.7401 -0.2115 0.072 Uiso 1 1 calc R . . . .
C12 C 0.3100(4) 0.8650(3) -0.4514(3) 0.0648(8) Uani 1 1 d . . . . .
H12 H 0.3301 0.9427 -0.4559 0.078 Uiso 1 1 calc R . . . .
F1 F 0.9064(5) 0.7563(4) -0.1835(3) 0.1597(18) Uani 1 1 d . . . . .
C29 C -0.1249(4) 0.3250(4) -0.2492(3) 0.0696(9) Uani 1 1 d . . . . .
H29 H -0.1849 0.3161 -0.3159 0.083 Uiso 1 1 calc R . . . .
C28 C -0.1521(4) 0.2337(3) -0.1999(4) 0.0817(12) Uani 1 1 d . . . . .
H28 H -0.2303 0.1616 -0.2338 0.098 Uiso 1 1 calc R . . . .
C27 C -0.0640(4) 0.2479(3) -0.1001(4) 0.0789(11) Uani 1 1 d . . . . .
H27 H -0.0845 0.1858 -0.0669 0.095 Uiso 1 1 calc R . . . .
C14 C 0.1335(4) 0.6686(3) -0.4759(3) 0.0730(10) Uani 1 1 d . . . . .
H14 H 0.0331 0.6139 -0.4974 0.088 Uiso 1 1 calc R . . . .
C13 C 0.1621(4) 0.7826(4) -0.4838(3) 0.0755(10) Uani 1 1 d . . . . .
H13 H 0.0809 0.8045 -0.5113 0.091 Uiso 1 1 calc R . . . .
C16 C 0.6384(5) 0.9262(3) -0.1051(4) 0.0786(11) Uani 1 1 d . . . . .
H16 H 0.7429 0.9722 -0.0794 0.094 Uiso 1 1 calc R . . . .
C18 C 0.3816(6) 0.9057(4) -0.1818(4) 0.0857(13) Uani 1 1 d . . . . .
H18 H 0.3118 0.9391 -0.2073 0.103 Uiso 1 1 calc R . . . .
C17 C 0.5348(6) 0.9744(3) -0.1423(4) 0.0916(15) Uani 1 1 d . . . . .
H17 H 0.5686 1.0543 -0.1410 0.110 Uiso 1 1 calc R . . . .
C2 C 0.9052(4) 0.8886(3) -0.3977(5) 0.1017(16) Uani 1 1 d . U . . .
H2A H 0.8715 0.8731 -0.4675 0.122 Uiso 1 1 calc R . . . .
C4 C 1.0491(7) 1.0276(6) -0.2373(10) 0.179(6) Uani 1 1 d . . . . .
H4 H 1.1090 1.1049 -0.2047 0.215 Uiso 1 1 calc R . . . .
C6 C 0.9299(5) 0.8304(5) -0.2363(4) 0.0904(14) Uani 1 1 d . . . . .
C5 C 1.0180(7) 0.9426(8) -0.1812(6) 0.150(4) Uani 1 1 d . . . . .
H5 H 1.0537 0.9596 -0.1114 0.180 Uiso 1 1 calc R . . . .
C3 C 0.9963(7) 1.0018(5) -0.3354(9) 0.163(4) Uani 1 1 d . . . . .
H3 H 1.0207 1.0639 -0.3681 0.195 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl2 2.2816(6) . ?
Co1 Cl4 2.2707(7) . ?
Co1 Cl1 2.2613(7) . ?
Co1 Cl3 2.2675(7) . ?
N2 C22 1.519(3) . ?
N2 C23 1.502(2) . ?
N2 C24 1.526(3) . ?
F2 C11 1.343(3) . ?
F3 C21 1.338(3) . ?
F4 C30 1.349(4) . ?
N1 C8 1.506(3) . ?
N1 C9 1.524(3) . ?
N1 C7 1.519(3) . ?
C8 C8 1.512(4) 2_664 ?
C22 C20 1.500(3) . ?
C23 C23 1.533(4) 2_665 ?
C24 C25 1.498(3) . ?
C9 C10 1.490(3) . ?
C20 C21 1.371(4) . ?
C20 C19 1.392(4) . ?
C10 C15 1.388(3) . ?
C10 C11 1.379(3) . ?
C25 C30 1.383(4) . ?
C25 C26 1.397(4) . ?
C7 C1 1.493(3) . ?
C30 C29 1.377(4) . ?
C15 C14 1.387(4) . ?
C11 C12 1.381(4) . ?
C1 C2 1.499(6) . ?
C1 C6 1.316(6) . ?
C26 C27 1.384(5) . ?
C21 C16 1.381(4) . ?
C19 C18 1.390(5) . ?
C12 C13 1.376(5) . ?
F1 C6 1.237(7) . ?
C29 C28 1.369(6) . ?
C28 C27 1.385(6) . ?
C14 C13 1.369(5) . ?
C16 C17 1.364(6) . ?
C18 C17 1.368(7) . ?
C2 C3 1.428(9) . ?
C4 C5 1.378(14) . ?
C4 C3 1.306(15) . ?
C6 C5 1.382(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl4 Co1 Cl2 108.53(2) . . ?
Cl1 Co1 Cl2 110.58(3) . . ?
Cl1 Co1 Cl4 111.13(3) . . ?
Cl1 Co1 Cl3 108.07(3) . . ?
Cl3 Co1 Cl2 106.24(3) . . ?
Cl3 Co1 Cl4 112.20(3) . . ?
C22 N2 C24 113.07(16) . . ?
C23 N2 C22 112.61(15) . . ?
C23 N2 C24 112.28(16) . . ?
C8 N1 C9 114.21(17) . . ?
C8 N1 C7 112.95(17) . . ?
C7 N1 C9 112.17(17) . . ?
N1 C8 C8 112.9(2) . 2_664 ?
C20 C22 N2 110.99(17) . . ?
N2 C23 C23 109.52(19) . 2_665 ?
C25 C24 N2 114.26(17) . . ?
C10 C9 N1 111.68(18) . . ?
C21 C20 C22 120.3(2) . . ?
C21 C20 C19 116.8(2) . . ?
C19 C20 C22 122.9(3) . . ?
C15 C10 C9 122.1(2) . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 C15 117.1(2) . . ?
C30 C25 C24 123.1(2) . . ?
C30 C25 C26 117.1(3) . . ?
C26 C25 C24 119.7(2) . . ?
C1 C7 N1 110.87(19) . . ?
F4 C30 C25 118.5(3) . . ?
F4 C30 C29 118.3(3) . . ?
C29 C30 C25 123.2(3) . . ?
C14 C15 C10 120.6(3) . . ?
F2 C11 C10 117.6(2) . . ?
F2 C11 C12 119.1(3) . . ?
C10 C11 C12 123.3(3) . . ?
C7 C1 C2 115.8(3) . . ?
C6 C1 C7 124.9(4) . . ?
C6 C1 C2 119.3(4) . . ?
C27 C26 C25 120.6(3) . . ?
F3 C21 C20 118.7(2) . . ?
F3 C21 C16 118.0(3) . . ?
C20 C21 C16 123.4(3) . . ?
C18 C19 C20 120.5(4) . . ?
C13 C12 C11 118.0(3) . . ?
C28 C29 C30 118.6(3) . . ?
C29 C28 C27 120.5(3) . . ?
C26 C27 C28 120.1(4) . . ?
C13 C14 C15 120.4(3) . . ?
C14 C13 C12 120.6(3) . . ?
C17 C16 C21 118.6(4) . . ?
C17 C18 C19 120.5(3) . . ?
C16 C17 C18 120.3(3) . . ?
C3 C2 C1 110.4(7) . . ?
C3 C4 C5 121.4(6) . . ?
C1 C6 C5 126.8(7) . . ?
F1 C6 C1 119.9(5) . . ?
F1 C6 C5 113.3(6) . . ?
C4 C5 C6 115.0(7) . . ?
C4 C3 C2 127.0(8) . . ?

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

data_MOS_2
_audit_block_doi                 10.5517/ccdc.csd.cc22c8d4
_database_code_depnum_ccdc_archive 'CCDC 1917455'
loop_
_audit_author_name
_audit_author_address
'Jian Luan'
;Northeastern University
China
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_audit_creation_date             2018-07-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Zn, 2(C15 H15 F2 N)'
_chemical_formula_sum            'C30 H30 Cl4 F4 N2 Zn'
_chemical_formula_weight         701.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0080(5)
_cell_length_b                   12.4928(6)
_cell_length_c                   14.2889(7)
_cell_angle_alpha                93.920(2)
_cell_angle_beta                 107.938(2)
_cell_angle_gamma                110.797(2)
_cell_volume                     1556.88(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.320
_cell_measurement_theta_min      3.017
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1207 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.7431.
The λ/2 correction factor is 0.00150.
The disorder may be caused by the overlarge thermal vibration of the terminal atoms of the molecule, which is common in organic ligands and have not been found a better model for these.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26072
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         3.017
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD Areadetetor'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6136
_reflns_number_total             7564
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7564
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+1.9310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1470
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 C24, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C15(H15A,H15B), C1(H1A,H1B), C8(H8A,H8B), C23(H23A,H23B),
 C16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C28(H28), C27(H27), C26(H26), C3(H3), C22(H22), C14(H14), C19(H19),
 C4(H4), C6(H6), C21(H21), C5(H5), C20(H20), C11(H11), C13(H13), C12(H12)
3.d Fitted hexagon refined as free rotating group:
 C24(C29,C28,C27,C26,C25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.55923(4) 0.69440(3) 1.26895(3) 0.03817(12) Uani 1 1 d . . . . .
Cl3 Cl 0.35453(9) 0.51861(6) 1.21551(5) 0.04152(17) Uani 1 1 d . . . . .
Cl4 Cl 0.56737(11) 0.78145(6) 1.13573(6) 0.0494(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54096(11) 0.80750(7) 1.39046(6) 0.0498(2) Uani 1 1 d . . . . .
Cl1 Cl 0.76880(10) 0.65411(8) 1.33587(7) 0.0537(2) Uani 1 1 d . . . . .
N1 N 0.6309(2) 0.42079(19) 1.04658(17) 0.0295(4) Uani 1 1 d . . . . .
H1 H 0.5558 0.3518 0.9952 0.035 Uiso 1 1 calc R . . . .
N2 N 0.3944(3) 0.3358(2) 1.43947(18) 0.0342(5) Uani 1 1 d . . . . .
H2 H 0.3889 0.2701 1.4740 0.041 Uiso 1 1 calc R . . . .
F3 F 0.4274(3) 0.09254(18) 1.3800(2) 0.0736(7) Uani 1 1 d . . . . .
F2 F 0.3127(3) 0.2376(2) 1.0668(2) 0.0770(7) Uani 1 1 d . . . . .
F1 F 0.9825(3) 0.4791(3) 1.2448(2) 0.0782(7) Uani 1 1 d . . . . .
C30 C 0.4915(3) 0.4444(2) 1.5205(2) 0.0362(6) Uani 1 1 d . . . . .
H30A H 0.5921 0.4441 1.5523 0.043 Uiso 1 1 calc R . . . .
H30B H 0.4456 0.4433 1.5712 0.043 Uiso 1 1 calc R . . . .
C15 C 0.5872(3) 0.5205(2) 1.0188(2) 0.0329(5) Uani 1 1 d . . . . .
H15A H 0.6249 0.5496 0.9667 0.040 Uiso 1 1 calc R . . . .
H15B H 0.6332 0.5837 1.0769 0.040 Uiso 1 1 calc R . . . .
C2 C 0.9130(3) 0.5522(3) 1.0980(2) 0.0409(6) Uani 1 1 d . . . . .
C1 C 0.7867(3) 0.4362(3) 1.0416(2) 0.0366(6) Uani 1 1 d . . . . .
H1A H 0.8143 0.3747 1.0684 0.044 Uiso 1 1 calc R . . . .
H1B H 0.7782 0.4271 0.9718 0.044 Uiso 1 1 calc R . . . .
C8 C 0.6165(3) 0.3935(2) 1.1459(2) 0.0353(6) Uani 1 1 d . . . . .
H8A H 0.7141 0.4358 1.1997 0.042 Uiso 1 1 calc R . . . .
H8B H 0.5420 0.4195 1.1586 0.042 Uiso 1 1 calc R . . . .
C23 C 0.2302(3) 0.3234(3) 1.3916(3) 0.0426(7) Uani 1 1 d . . . . .
H23A H 0.1949 0.3451 1.4431 0.051 Uiso 1 1 calc R . . . .
H23B H 0.2252 0.3758 1.3448 0.051 Uiso 1 1 calc R . . . .
C9 C 0.5675(4) 0.2646(3) 1.1448(2) 0.0396(6) Uani 1 1 d . . . . .
C16 C 0.4644(3) 0.3194(3) 1.3616(2) 0.0377(6) Uani 1 1 d . . . . .
H16A H 0.3870 0.2594 1.3046 0.045 Uiso 1 1 calc R . . . .
H16B H 0.4991 0.3916 1.3380 0.045 Uiso 1 1 calc R . . . .
C17 C 0.5961(3) 0.2851(3) 1.4042(2) 0.0385(6) Uani 1 1 d . . . . .
C24 C 0.1284(3) 0.20008(19) 1.3372(2) 0.0603(9) Uani 1 1 d . U . . .
C29 C 0.0943(4) 0.1119(3) 1.3910(3) 0.111(2) Uani 1 1 d G U . . .
H29 H 0.1311 0.1298 1.4608 0.133 Uiso 1 1 calc R . . . .
C28 C 0.0052(4) -0.0031(2) 1.3405(5) 0.163(5) Uani 1 1 d G . . . .
H28 H -0.0176 -0.0622 1.3765 0.196 Uiso 1 1 calc R . . . .
C27 C -0.0499(4) -0.0299(3) 1.2362(5) 0.189(6) Uani 1 1 d G . . . .
H27 H -0.1095 -0.1068 1.2024 0.227 Uiso 1 1 calc R . . . .
C26 C -0.0158(4) 0.0583(5) 1.1824(3) 0.164(5) Uani 1 1 d G . . . .
H26 H -0.0526 0.0404 1.1126 0.197 Uiso 1 1 calc R . . . .
C25 C 0.0733(4) 0.1733(4) 1.2329(2) 0.0947(18) Uani 1 1 d G . . . .
C3 C 0.9454(4) 0.6458(3) 1.0500(3) 0.0572(9) Uani 1 1 d . . . . .
H3 H 0.8867 0.6368 0.9830 0.069 Uiso 1 1 calc R . . . .
C7 C 1.0068(4) 0.5697(3) 1.1968(3) 0.0530(8) Uani 1 1 d . . . . .
C22 C 0.7464(4) 0.3654(3) 1.4361(3) 0.0554(9) Uani 1 1 d . . . . .
H22 H 0.7671 0.4431 1.4310 0.066 Uiso 1 1 calc R . . . .
C18 C 0.5729(4) 0.1713(3) 1.4119(3) 0.0494(8) Uani 1 1 d . . . . .
C14 C 0.6705(5) 0.2141(4) 1.1829(3) 0.0612(10) Uani 1 1 d . . . . .
H14 H 0.7747 0.2603 1.2101 0.073 Uiso 1 1 calc R . . . .
C10 C 0.4156(4) 0.1920(3) 1.1060(3) 0.0521(8) Uani 1 1 d . . . . .
C19 C 0.6896(5) 0.1352(4) 1.4508(4) 0.0664(11) Uani 1 1 d . . . . .
H19 H 0.6692 0.0575 1.4554 0.080 Uiso 1 1 calc R . . . .
F4 F 0.0932(6) 0.2449(5) 1.1829(3) 0.170(2) Uani 1 1 d . . . . .
C4 C 1.0639(5) 0.7523(4) 1.1001(4) 0.0791(14) Uani 1 1 d . . . . .
H4 H 1.0841 0.8146 1.0672 0.095 Uiso 1 1 calc R . . . .
C6 C 1.1244(5) 0.6749(4) 1.2477(4) 0.0703(12) Uani 1 1 d . . . . .
H6 H 1.1844 0.6838 1.3143 0.084 Uiso 1 1 calc R . . . .
C21 C 0.8662(5) 0.3309(4) 1.4755(4) 0.0744(13) Uani 1 1 d . . . . .
H21 H 0.9667 0.3856 1.4971 0.089 Uiso 1 1 calc R . . . .
C5 C 1.1519(5) 0.7656(4) 1.1994(4) 0.0819(15) Uani 1 1 d . . . . .
H5 H 1.2307 0.8374 1.2334 0.098 Uiso 1 1 calc R . . . .
C20 C 0.8373(5) 0.2170(4) 1.4827(4) 0.0774(13) Uani 1 1 d . . . . .
H20 H 0.9182 0.1946 1.5093 0.093 Uiso 1 1 calc R . . . .
C11 C 0.3625(6) 0.0736(4) 1.1045(4) 0.0787(13) Uani 1 1 d . . . . .
H11 H 0.2581 0.0275 1.0789 0.094 Uiso 1 1 calc R . . . .
C13 C 0.6189(7) 0.0949(5) 1.1808(5) 0.0867(16) Uani 1 1 d . . . . .
H13 H 0.6887 0.0616 1.2065 0.104 Uiso 1 1 calc R . . . .
C12 C 0.4654(8) 0.0258(4) 1.1410(5) 0.0919(18) Uani 1 1 d . . . . .
H12 H 0.4317 -0.0542 1.1391 0.110 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl3 2.2837(8) . ?
Zn1 Cl4 2.2646(9) . ?
Zn1 Cl2 2.2556(8) . ?
Zn1 Cl1 2.2687(9) . ?
N1 H1 0.9800 . ?
N1 C15 1.499(3) . ?
N1 C1 1.527(3) . ?
N1 C8 1.519(4) . ?
N2 H2 0.9800 . ?
N2 C30 1.510(3) . ?
N2 C23 1.518(4) . ?
N2 C16 1.524(4) . ?
F3 C18 1.345(4) . ?
F2 C10 1.343(4) . ?
F1 C7 1.352(5) . ?
C30 C30 1.519(6) 2_668 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C15 C15 1.531(5) 2_667 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C2 C1 1.503(4) . ?
C2 C3 1.385(5) . ?
C2 C7 1.385(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.505(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.500(4) . ?
C9 C14 1.386(5) . ?
C9 C10 1.370(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.494(4) . ?
C17 C22 1.386(4) . ?
C17 C18 1.375(4) . ?
C24 C29 1.3900 . ?
C24 C25 1.3900 . ?
C29 H29 0.9300 . ?
C29 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 F4 1.183(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(6) . ?
C7 C6 1.373(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.388(6) . ?
C18 C19 1.372(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.387(6) . ?
C10 C11 1.378(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.356(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.366(7) . ?
C5 H5 0.9300 . ?
C20 H20 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.355(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.372(8) . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl4 Zn1 Cl3 108.70(3) . . ?
Cl4 Zn1 Cl1 111.98(4) . . ?
Cl2 Zn1 Cl3 110.24(3) . . ?
Cl2 Zn1 Cl4 111.23(3) . . ?
Cl2 Zn1 Cl1 108.45(4) . . ?
Cl1 Zn1 Cl3 106.12(3) . . ?
C15 N1 H1 106.1 . . ?
C15 N1 C1 112.7(2) . . ?
C15 N1 C8 112.4(2) . . ?
C1 N1 H1 106.1 . . ?
C8 N1 H1 106.1 . . ?
C8 N1 C1 112.8(2) . . ?
C30 N2 H2 105.5 . . ?
C30 N2 C23 112.8(2) . . ?
C30 N2 C16 114.3(2) . . ?
C23 N2 H2 105.5 . . ?
C23 N2 C16 112.2(2) . . ?
C16 N2 H2 105.5 . . ?
N2 C30 C30 112.3(3) . 2_668 ?
N2 C30 H30A 109.1 . . ?
N2 C30 H30B 109.1 . . ?
C30 C30 H30A 109.1 2_668 . ?
C30 C30 H30B 109.1 2_668 . ?
H30A C30 H30B 107.9 . . ?
N1 C15 C15 109.8(3) . 2_667 ?
N1 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
C15 C15 H15A 109.7 2_667 . ?
C15 C15 H15B 109.7 2_667 . ?
H15A C15 H15B 108.2 . . ?
C3 C2 C1 120.3(3) . . ?
C7 C2 C1 122.7(3) . . ?
C7 C2 C3 116.9(3) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 N1 114.2(2) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 N1 111.1(2) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 N2 110.6(2) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C14 C9 C8 122.8(3) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 C14 117.1(3) . . ?
N2 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 N2 111.4(2) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C22 C17 C16 121.9(3) . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 C22 117.0(3) . . ?
C29 C24 C23 120.1(2) . . ?
C29 C24 C25 120.0 . . ?
C25 C24 C23 119.8(2) . . ?
C24 C29 H29 120.0 . . ?
C24 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 C24 120.0 . . ?
F4 C25 C24 123.2(4) . . ?
F4 C25 C26 116.7(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
F1 C7 C2 118.6(3) . . ?
F1 C7 C6 118.6(4) . . ?
C6 C7 C2 122.8(4) . . ?
C17 C22 H22 119.7 . . ?
C17 C22 C21 120.5(4) . . ?
C21 C22 H22 119.7 . . ?
F3 C18 C17 117.4(3) . . ?
F3 C18 C19 119.2(3) . . ?
C19 C18 C17 123.5(3) . . ?
C9 C14 H14 119.8 . . ?
C9 C14 C13 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
F2 C10 C9 118.7(3) . . ?
F2 C10 C11 118.1(4) . . ?
C9 C10 C11 123.2(4) . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.2(4) . . ?
C20 C19 H19 120.9 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C7 C6 H6 120.5 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.7(5) . . ?
C12 C11 H11 120.7 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?

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

data_MOS_3
_audit_block_doi                 10.5517/ccdc.csd.cc22c8f5
_database_code_depnum_ccdc_archive 'CCDC 1917456'
loop_
_audit_author_name
_audit_author_address
'Jian Luan'
;Northeastern University
China
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-05-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd Cl4, 2(C15 H15 F2 N)'
_chemical_formula_sum            'C30 H30 Cd Cl4 F4 N2'
_chemical_formula_weight         748.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9952(6)
_cell_length_b                   12.5695(8)
_cell_length_c                   14.5331(9)
_cell_angle_alpha                93.582(2)
_cell_angle_beta                 108.067(2)
_cell_angle_gamma                111.162(2)
_cell_volume                     1587.13(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.345
_cell_measurement_theta_min      3.003
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1144 before and 0.0630 after correction. The Ratio of minimum to maximum transmission is 0.7219. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23765
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         3.003
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD Areadetetor'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6631
_reflns_number_total             7603
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.375
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²+5.4968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.008
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.005
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C1(H1A,H1B), C22(H22A,H22B), C23(H23A,H23B), C15(H15A,H15B),
 C8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C25(H25), C21(H21), C11(H11), C28(H28), C13(H13), C27(H27),
 C18(H18), C20(H20), C12(H12), C26(H26), C6(H6), C5(H5), C4(H4), C3(H3),
 C19(H19)
4.d Fitted hexagon refined as free rotating group:
 C7(C6,C5,C4,C3,C2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.55194(4) 0.69845(3) 0.26638(2) 0.04138(12) Uani 1 1 d . U . . .
Cl2 Cl 0.33312(12) 0.50700(9) 0.20843(8) 0.0426(2) Uani 1 1 d . U . . .
Cl1 Cl 0.56097(15) 0.78691(9) 0.12233(8) 0.0499(3) Uani 1 1 d . U . . .
Cl3 Cl 0.53377(15) 0.81262(10) 0.39970(8) 0.0490(3) Uani 1 1 d . U . . .
Cl4 Cl 0.77418(14) 0.65081(11) 0.34060(10) 0.0545(3) Uani 1 1 d . U . . .
F3 F 0.5783(4) 0.9046(3) 0.6286(3) 0.0726(10) Uani 1 1 d . U . . .
N1 N 0.6050(3) 0.6631(3) 0.5612(2) 0.0315(6) Uani 1 1 d . U . . .
H1 H 0.6091 0.7291 0.5280 0.038 Uiso 1 1 calc R . . . .
N2 N 0.3682(3) 0.5769(2) 0.9502(2) 0.0281(6) Uani 1 1 d . U . . .
H2 H 0.4417 0.6464 1.0004 0.034 Uiso 1 1 calc R . . . .
F2 F 0.6915(4) 0.7589(3) 0.9305(3) 0.0753(10) Uani 1 1 d . U . . .
F1 F 0.0199(4) 0.5155(4) 0.7507(3) 0.0769(10) Uani 1 1 d . U . . .
C30 C 0.4122(4) 0.4794(3) 0.9813(3) 0.0314(7) Uani 1 1 d . U . . .
H30A H 0.3658 0.4147 0.9257 0.038 Uiso 1 1 calc R . . . .
H30B H 0.3745 0.4528 1.0332 0.038 Uiso 1 1 calc R . . . .
C1 C 0.5077(5) 0.5556(3) 0.4808(3) 0.0354(8) Uani 1 1 d . U . . .
H1A H 0.4063 0.5550 0.4501 0.043 Uiso 1 1 calc R . . . .
H1B H 0.5535 0.5587 0.4306 0.043 Uiso 1 1 calc R . . . .
C22 C 0.3856(5) 0.6033(3) 0.8527(3) 0.0331(7) Uani 1 1 d . U . . .
H22A H 0.4605 0.5772 0.8415 0.040 Uiso 1 1 calc R . . . .
H22B H 0.2882 0.5614 0.7990 0.040 Uiso 1 1 calc R . . . .
C23 C 0.2106(4) 0.5599(4) 0.9523(3) 0.0365(8) Uani 1 1 d . U . . .
H23A H 0.2170 0.5691 1.0205 0.044 Uiso 1 1 calc R . . . .
H23B H 0.1831 0.6207 0.9248 0.044 Uiso 1 1 calc R . . . .
C9 C 0.4046(4) 0.7118(3) 0.5987(3) 0.0360(8) Uani 1 1 d . U . . .
C16 C 0.4364(5) 0.7311(4) 0.8538(3) 0.0405(8) Uani 1 1 d . U . . .
C15 C 0.7708(4) 0.6771(4) 0.6074(3) 0.0417(9) Uani 1 1 d . U . . .
H15A H 0.7773 0.6249 0.6535 0.050 Uiso 1 1 calc R . . . .
H15B H 0.8054 0.6563 0.5563 0.050 Uiso 1 1 calc R . . . .
C24 C 0.0844(4) 0.4434(4) 0.8963(3) 0.0408(8) Uani 1 1 d . U . . .
C8 C 0.5352(5) 0.6762(4) 0.6385(3) 0.0370(8) Uani 1 1 d . U . . .
H8A H 0.4992 0.6029 0.6597 0.044 Uiso 1 1 calc R . . . .
H8B H 0.6135 0.7342 0.6955 0.044 Uiso 1 1 calc R . . . .
C10 C 0.4313(6) 0.8267(4) 0.5951(4) 0.0492(10) Uani 1 1 d . U . . .
C17 C 0.5884(6) 0.8040(4) 0.8912(4) 0.0510(11) Uani 1 1 d . U . . .
C29 C -0.0061(5) 0.4256(5) 0.7983(4) 0.0525(11) Uani 1 1 d . U . . .
C14 C 0.2527(5) 0.6325(4) 0.5650(4) 0.0530(12) Uani 1 1 d . U . . .
H14 H 0.2302 0.5544 0.5674 0.064 Uiso 1 1 calc R . . . .
C25 C 0.0505(6) 0.3509(5) 0.9446(5) 0.0583(13) Uani 1 1 d . U . . .
H25 H 0.1067 0.3605 1.0112 0.070 Uiso 1 1 calc R . . . .
C21 C 0.3334(8) 0.7820(5) 0.8170(5) 0.0622(14) Uani 1 1 d . U . . .
H21 H 0.2286 0.7359 0.7900 0.075 Uiso 1 1 calc R . . . .
C11 C 0.3135(8) 0.8634(5) 0.5567(5) 0.0661(15) Uani 1 1 d . U . . .
H11 H 0.3349 0.9412 0.5534 0.079 Uiso 1 1 calc R . . . .
C28 C -0.1225(6) 0.3203(6) 0.7473(5) 0.0713(15) Uani 1 1 d . U . . .
H28 H -0.1800 0.3106 0.6810 0.086 Uiso 1 1 calc R . . . .
C13 C 0.1350(6) 0.6683(6) 0.5279(6) 0.0739(18) Uani 1 1 d . U . . .
H13 H 0.0335 0.6144 0.5054 0.089 Uiso 1 1 calc R . . . .
C27 C -0.1517(7) 0.2302(6) 0.7959(6) 0.085(2) Uani 1 1 d . U . . .
H27 H -0.2300 0.1583 0.7622 0.102 Uiso 1 1 calc R . . . .
C18 C 0.6437(8) 0.9224(5) 0.8948(6) 0.0749(17) Uani 1 1 d . U . . .
H18 H 0.7486 0.9681 0.9204 0.090 Uiso 1 1 calc R . . . .
C20 C 0.3854(10) 0.9006(6) 0.8204(7) 0.087(2) Uani 1 1 d . U . . .
H20 H 0.3154 0.9338 0.7957 0.104 Uiso 1 1 calc R . . . .
C12 C 0.1666(8) 0.7832(6) 0.5240(6) 0.0771(18) Uani 1 1 d . U . . .
H12 H 0.0862 0.8063 0.4987 0.093 Uiso 1 1 calc R . . . .
C26 C -0.0675(7) 0.2438(6) 0.8936(6) 0.083(2) Uani 1 1 d . U . . .
H26 H -0.0891 0.1815 0.9258 0.099 Uiso 1 1 calc R . . . .
F4 F 0.9151(11) 0.7584(8) 0.8113(5) 0.196(4) Uani 1 1 d . U . . .
C7 C 0.9307(6) 0.8265(5) 0.7631(3) 0.102(2) Uani 1 1 d . U . . .
C6 C 1.0198(7) 0.9412(6) 0.8123(4) 0.130(3) Uani 1 1 d G U . . .
H6 H 1.0585 0.9591 0.8809 0.156 Uiso 1 1 calc R . . . .
C5 C 1.0511(6) 1.0292(4) 0.7589(6) 0.138(3) Uani 1 1 d G U . . .
H5 H 1.1107 1.1060 0.7918 0.165 Uiso 1 1 calc R . . . .
C4 C 0.9932(6) 1.0025(3) 0.6563(6) 0.123(3) Uani 1 1 d G U . . .
H4 H 1.0142 1.0614 0.6206 0.148 Uiso 1 1 calc R . . . .
C3 C 0.9041(5) 0.8878(4) 0.6071(4) 0.0958(19) Uani 1 1 d G U . . .
H3 H 0.8654 0.8700 0.5385 0.115 Uiso 1 1 calc R . . . .
C2 C 0.8729(4) 0.7998(3) 0.6605(3) 0.0593(13) Uani 1 1 d G U . . .
C19 C 0.5410(11) 0.9704(6) 0.8601(7) 0.093(2) Uani 1 1 d . U . . .
H19 H 0.5751 1.0503 0.8630 0.112 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl2 2.4674(11) . ?
Cd1 Cl1 2.4420(11) . ?
Cd1 Cl3 2.4301(11) . ?
Cd1 Cl4 2.4518(12) . ?
F3 C10 1.346(6) . ?
N1 H1 0.9800 . ?
N1 C1 1.513(4) . ?
N1 C15 1.521(5) . ?
N1 C8 1.522(5) . ?
N2 H2 0.9800 . ?
N2 C30 1.494(4) . ?
N2 C22 1.524(5) . ?
N2 C23 1.521(5) . ?
F2 C17 1.344(6) . ?
F1 C29 1.349(7) . ?
C30 C30 1.537(7) 2_667 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C1 C1 1.510(8) 2_666 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C16 1.497(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.510(6) . ?
C9 C8 1.491(6) . ?
C9 C10 1.378(6) . ?
C9 C14 1.387(6) . ?
C16 C17 1.365(7) . ?
C16 C21 1.390(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C2 1.498(5) . ?
C24 C29 1.383(7) . ?
C24 C25 1.387(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.388(8) . ?
C17 C18 1.379(7) . ?
C29 C28 1.374(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.378(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.382(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.356(9) . ?
C28 H28 0.9300 . ?
C28 C27 1.362(11) . ?
C13 H13 0.9300 . ?
C13 C12 1.370(9) . ?
C27 H27 0.9300 . ?
C27 C26 1.371(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.355(11) . ?
C20 H20 0.9300 . ?
C20 C19 1.385(12) . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
F4 C7 1.137(10) . ?
C7 C6 1.3900 . ?
C7 C2 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl2 107.45(4) . . ?
Cl1 Cd1 Cl4 112.97(5) . . ?
Cl3 Cd1 Cl2 110.29(4) . . ?
Cl3 Cd1 Cl1 115.66(4) . . ?
Cl3 Cd1 Cl4 106.19(4) . . ?
Cl4 Cd1 Cl2 103.64(4) . . ?
C1 N1 H1 105.5 . . ?
C1 N1 C15 112.7(3) . . ?
C1 N1 C8 114.3(3) . . ?
C15 N1 H1 105.5 . . ?
C15 N1 C8 112.3(3) . . ?
C8 N1 H1 105.5 . . ?
C30 N2 H2 106.0 . . ?
C30 N2 C22 113.1(3) . . ?
C30 N2 C23 112.2(3) . . ?
C22 N2 H2 106.0 . . ?
C23 N2 H2 106.0 . . ?
C23 N2 C22 112.8(3) . . ?
N2 C30 C30 110.0(3) . 2_667 ?
N2 C30 H30A 109.7 . . ?
N2 C30 H30B 109.7 . . ?
C30 C30 H30A 109.7 2_667 . ?
C30 C30 H30B 109.7 2_667 . ?
H30A C30 H30B 108.2 . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C1 C1 N1 112.6(4) 2_666 . ?
C1 C1 H1A 109.1 2_666 . ?
C1 C1 H1B 109.1 2_666 . ?
H1A C1 H1B 107.8 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C16 C22 N2 110.6(3) . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
N2 C23 H23A 108.6 . . ?
N2 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 N2 114.5(3) . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 C14 117.2(4) . . ?
C14 C9 C8 122.2(4) . . ?
C17 C16 C22 121.0(4) . . ?
C17 C16 C21 116.5(5) . . ?
C21 C16 C22 122.5(5) . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C2 C15 N1 110.8(3) . . ?
C2 C15 H15A 109.5 . . ?
C2 C15 H15B 109.5 . . ?
C29 C24 C23 122.4(4) . . ?
C29 C24 C25 117.5(5) . . ?
C25 C24 C23 119.9(4) . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C9 C8 N1 111.5(3) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
F3 C10 C9 117.7(4) . . ?
F3 C10 C11 119.7(4) . . ?
C9 C10 C11 122.6(5) . . ?
F2 C17 C16 118.4(4) . . ?
F2 C17 C18 117.3(5) . . ?
C16 C17 C18 124.3(5) . . ?
F1 C29 C24 118.8(4) . . ?
F1 C29 C28 118.4(5) . . ?
C28 C29 C24 122.8(6) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(6) . . ?
C26 C25 H25 119.9 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(5) . . ?
C12 C11 H11 120.8 . . ?
C29 C28 H28 120.7 . . ?
C27 C28 C29 118.5(6) . . ?
C27 C28 H28 120.7 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.8 . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 121.1(6) . . ?
C26 C27 H27 119.5 . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.2(7) . . ?
C19 C18 H18 120.9 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.4(6) . . ?
C19 C20 H20 119.8 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(6) . . ?
C27 C26 H26 120.0 . . ?
F4 C7 C6 116.3(6) . . ?
F4 C7 C2 123.6(6) . . ?
C6 C7 C2 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C7 C2 C15 120.1(4) . . ?
C3 C2 C15 119.9(4) . . ?
C3 C2 C7 120.0 . . ?
C18 C19 C20 120.1(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
