# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1956123'
loop_
_audit_author_name
_audit_author_address
'Li Haitao'
;College of Chemistry, Liaoning University
China
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H27 Cl4 Cu N4), Cl4 Cu'
_chemical_formula_sum            'C36 H54 Cl12 Cu3 N8'
_chemical_formula_weight         1214.89

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   37.062(3)
_cell_length_b                   7.5624(6)
_cell_length_c                   9.3156(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.854(4)
_cell_angle_gamma                90
_cell_volume                     2592.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.302
_cell_measurement_theta_min      3.067

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             1234
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.873
_shelx_estimated_absorpt_T_min   0.662
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5620
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1240 before and 0.0849 after correction.
The Ratio of minimum to maximum transmission is 0.7537.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19136
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.165
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             5800
_reflns_number_gt                5281
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_max     0.955
_reflns_Friedel_fraction_full    0.965

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1350P)²+14.7121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2087 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.153(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5800
_refine_ls_number_parameters     344
_refine_ls_number_restraints     475
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2314
_refine_ls_wR_factor_gt          0.2222
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.83458(3) 0.73757(16) 0.35760(13) 0.0395(4) Uani 1 1 d . . . . .
Cu2 Cu 0.47494(10) 0.2636(4) 0.0506(3) 0.0564(9) Uani 0.5 1 d . . P . .
Cl1 Cl 0.85801(8) 1.0122(3) 0.4482(3) 0.0416(6) Uani 1 1 d . . . . .
Cl2 Cl 0.84811(8) 0.4650(3) 0.4535(3) 0.0403(6) Uani 1 1 d . . . . .
Cl3 Cl 0.88043(12) 0.7037(5) 0.2127(5) 0.0766(12) Uani 1 1 d . . . . .
Cl4 Cl 0.79069(8) 0.8153(4) 0.1501(2) 0.0456(7) Uani 1 1 d . . . . .
Cl5 Cl 0.500000 0.5291(7) 0.000000 0.084(2) Uani 1 2 d S T P . .
Cl6 Cl 0.500000 -0.0214(7) 0.000000 0.132(4) Uani 1 2 d S T P . .
Cl7 Cl 0.4285(2) 0.2568(13) -0.1233(8) 0.0691(18) Uani 0.5 1 d . . P . .
Cl8 Cl 0.4869(3) 0.2810(10) 0.2871(6) 0.070(2) Uani 0.5 1 d . . P . .
N1 N 0.7961(2) 0.7533(12) 0.4975(7) 0.0306(15) Uani 1 1 d . . . . .
N2 N 0.68965(17) 0.7224(11) 0.8118(6) 0.0240(14) Uani 1 1 d . . . . .
H2A H 0.692272 0.605461 0.815556 0.029 Uiso 1 1 calc R U . . .
H2B H 0.678097 0.750179 0.725447 0.029 Uiso 1 1 calc R U . . .
N3 N 0.60895(19) 0.7635(14) 0.7643(7) 0.0347(19) Uani 1 1 d . . . . .
H3BC H 0.611166 0.880469 0.759935 0.042 Uiso 0.5 1 calc R U P A 2
H3BD H 0.620457 0.718240 0.694127 0.042 Uiso 0.5 1 calc R U P A 2
H3AA H 0.607399 0.880900 0.764474 0.042 Uiso 0.5 1 calc R U P B 1
H3AB H 0.621782 0.732372 0.693393 0.042 Uiso 0.5 1 calc R U P B 1
N4' N 0.5341(7) 0.854(5) 0.295(3) 0.060(4) Uani 0.5 1 d . U P C 2
H4' H 0.527414 0.885357 0.207537 0.072 Uiso 0.5 1 calc R U P C 2
N4 N 0.5330(7) 0.746(6) 0.293(3) 0.056(4) Uani 0.5 1 d . U P D 1
H4A H 0.527031 0.756149 0.201239 0.068 Uiso 0.5 1 calc R U P D 1
C1 C 0.7602(3) 0.7406(19) 0.4629(9) 0.039(2) Uani 1 1 d . . . . .
H1 H 0.750937 0.726926 0.366265 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7366(2) 0.747(2) 0.5649(9) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.711818 0.733540 0.536450 0.050 Uiso 1 1 calc R U . . .
C3 C 0.7486(2) 0.7734(11) 0.7077(9) 0.0262(17) Uani 1 1 d . . . . .
C4 C 0.7861(2) 0.7743(14) 0.7422(9) 0.033(2) Uani 1 1 d . . . . .
H4 H 0.796152 0.780278 0.838398 0.040 Uiso 1 1 calc R U . . .
C5 C 0.8080(3) 0.7665(16) 0.6363(11) 0.040(2) Uani 1 1 d . . . . .
H5 H 0.832970 0.770630 0.662856 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7264(3) 0.8081(16) 0.8296(10) 0.038(2) Uani 1 1 d . . . . .
H6A H 0.739865 0.766082 0.918882 0.045 Uiso 1 1 calc R U . . .
H6B H 0.723326 0.934763 0.838765 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6669(2) 0.7817(12) 0.9291(7) 0.0256(17) Uani 1 1 d . . . . .
H7 H 0.664886 0.910873 0.925578 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6860(3) 0.729(2) 1.0767(9) 0.045(3) Uani 1 1 d . . . . .
H8A H 0.689005 0.601604 1.080349 0.054 Uiso 1 1 calc R U . . .
H8B H 0.709922 0.782460 1.090806 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6645(3) 0.787(2) 1.1970(9) 0.058(4) Uani 1 1 d . . . . .
H9A H 0.662900 0.915361 1.198015 0.070 Uiso 1 1 calc R U . . .
H9B H 0.676837 0.749168 1.289419 0.070 Uiso 1 1 calc R U . . .
C10 C 0.6264(3) 0.709(3) 1.1754(10) 0.065(5) Uani 1 1 d . . . . .
H10A H 0.627863 0.581300 1.183222 0.078 Uiso 1 1 calc R U . . .
H10B H 0.612570 0.752264 1.250258 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6075(3) 0.759(3) 1.0298(9) 0.055(4) Uani 1 1 d . . . . .
H11A H 0.604080 0.886336 1.026125 0.066 Uiso 1 1 calc R U . . .
H11B H 0.583684 0.704303 1.016464 0.066 Uiso 1 1 calc R U . . .
C12 C 0.6287(2) 0.7029(13) 0.9066(8) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.630566 0.573644 0.906044 0.037 Uiso 1 1 calc R U . . .
C13' C 0.5700(17) 0.720(9) 0.731(8) 0.053(5) Uani 0.5 1 d . U P C 2
H13A H 0.556010 0.785630 0.795109 0.063 Uiso 0.5 1 calc R U P C 2
H13B H 0.566247 0.594877 0.746330 0.063 Uiso 0.5 1 calc R U P C 2
C13 C 0.5721(18) 0.688(9) 0.735(8) 0.053(5) Uani 0.5 1 d . U P D 1
H13C H 0.556248 0.745117 0.796614 0.064 Uiso 0.5 1 calc R U P D 1
H13D H 0.572894 0.563044 0.757023 0.064 Uiso 0.5 1 calc R U P D 1
C14' C 0.5345(9) 0.693(6) 0.330(3) 0.058(4) Uani 0.5 1 d . U P C 2
H14' H 0.527643 0.608044 0.259759 0.070 Uiso 0.5 1 calc R U P C 2
C14 C 0.5411(8) 0.597(6) 0.344(3) 0.058(4) Uani 0.5 1 d . U P D 1
H14 H 0.539136 0.498740 0.283466 0.070 Uiso 0.5 1 calc R U P D 1
C15' C 0.5453(8) 0.642(6) 0.473(3) 0.058(4) Uani 0.5 1 d . U P C 2
H15' H 0.544267 0.523409 0.499570 0.070 Uiso 0.5 1 calc R U P C 2
C15 C 0.5530(8) 0.577(6) 0.489(3) 0.058(4) Uani 0.5 1 d . U P D 1
H15 H 0.558057 0.464235 0.526414 0.070 Uiso 0.5 1 calc R U P D 1
C16' C 0.5575(13) 0.768(6) 0.576(5) 0.052(4) Uani 0.5 1 d . U P C 2
C16 C 0.5572(12) 0.716(6) 0.577(5) 0.052(4) Uani 0.5 1 d . U P D 1
C17' C 0.5580(8) 0.933(5) 0.520(3) 0.058(4) Uani 0.5 1 d . U P C 2
H17' H 0.568527 1.025915 0.575137 0.070 Uiso 0.5 1 calc R U P C 2
C17 C 0.5478(8) 0.873(6) 0.534(3) 0.058(4) Uani 0.5 1 d . U P D 1
H17 H 0.549426 0.972880 0.592371 0.069 Uiso 0.5 1 calc R U P D 1
C18' C 0.5429(7) 0.960(6) 0.382(3) 0.063(4) Uani 0.5 1 d . U P C 2
H18' H 0.539005 1.077691 0.354550 0.076 Uiso 0.5 1 calc R U P C 2
C18 C 0.5330(8) 0.874(6) 0.364(3) 0.060(4) Uani 0.5 1 d . U P D 1
H18 H 0.524210 0.978851 0.321223 0.072 Uiso 0.5 1 calc R U P D 1


_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 N1 2.048(7) . ?
Cu1 Cl2 2.278(3) . ?
Cu1 Cl3 2.307(3) . ?
Cu1 Cl1 2.367(3) . ?
Cu1 Cl4 2.445(3) . ?
Cu2 Cu2 2.181(8) 2_655 ?
Cu2 Cl8 2.199(6) . ?
Cu2 Cl7 2.218(8) . ?
Cu2 Cl5 2.285(6) . ?
Cu2 Cl6 2.416(6) . ?
N1 C5 1.319(13) . ?
N1 C1 1.333(12) . ?
N2 C6 1.501(11) . ?
N2 C7 1.524(9) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 C13 1.47(7) . ?
N3 C13' 1.48(7) . ?
N3 C12 1.508(11) . ?
N3 H3BC 0.8900 . ?
N3 H3BD 0.8900 . ?
N3 H3AA 0.8900 . ?
N3 H3AB 0.8900 . ?
N4' C18' 1.16(5) . ?
N4' C14' 1.26(6) . ?
N4' H4' 0.8600 . ?
N4 C18 1.17(6) . ?
N4 C14 1.25(5) . ?
N4 H4A 0.8600 . ?
C1 C2 1.367(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(12) . ?
C3 C6 1.502(11) . ?
C4 C5 1.352(13) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.522(11) . ?
C7 C12 1.528(12) . ?
C7 H7 0.9800 . ?
C8 C9 1.517(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.520(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.500(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.526(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9800 . ?
C13' C16' 1.51(7) . ?
C13' H13A 0.9700 . ?
C13' H13B 0.9700 . ?
C13 C16 1.52(7) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C14' C15' 1.40(4) . ?
C14' H14' 0.9300 . ?
C14 C15 1.38(4) . ?
C14 H14 0.9300 . ?
C15' C16' 1.39(5) . ?
C15' H15' 0.9300 . ?
C15 C16 1.33(6) . ?
C15 H15 0.9300 . ?
C16' C17' 1.35(6) . ?
C16 C17 1.29(6) . ?
C17' C18' 1.35(4) . ?
C17' H17' 0.9300 . ?
C17 C18 1.61(4) . ?
C17 H17 0.9300 . ?
C18' H18' 0.9300 . ?
C18 H18 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
N1 Cu1 Cl2 86.6(3) . . ?
N1 Cu1 Cl3 175.4(3) . . ?
Cl2 Cu1 Cl3 89.20(12) . . ?
N1 Cu1 Cl1 88.6(3) . . ?
Cl2 Cu1 Cl1 126.84(11) . . ?
Cl3 Cu1 Cl1 92.37(14) . . ?
N1 Cu1 Cl4 92.3(2) . . ?
Cl2 Cu1 Cl4 128.48(11) . . ?
Cl3 Cu1 Cl4 91.79(15) . . ?
Cl1 Cu1 Cl4 104.59(10) . . ?
Cu2 Cu2 Cl8 110.7(3) 2_655 . ?
Cu2 Cu2 Cl7 108.1(3) 2_655 . ?
Cl8 Cu2 Cl7 141.2(4) . . ?
Cu2 Cu2 Cl5 61.49(11) 2_655 . ?
Cl8 Cu2 Cl5 96.6(2) . . ?
Cl7 Cu2 Cl5 99.7(3) . . ?
Cu2 Cu2 Cl6 63.16(11) 2_655 . ?
Cl8 Cu2 Cl6 102.3(2) . . ?
Cl7 Cu2 Cl6 96.9(3) . . ?
Cl5 Cu2 Cl6 124.65(18) . . ?
Cu2 Cl5 Cu2 57.0(2) . 2_655 ?
Cu2 Cl6 Cu2 53.7(2) . 2_655 ?
C5 N1 C1 116.8(7) . . ?
C5 N1 Cu1 116.8(6) . . ?
C1 N1 Cu1 126.3(6) . . ?
C6 N2 C7 111.5(6) . . ?
C6 N2 H2A 109.3 . . ?
C7 N2 H2A 109.3 . . ?
C6 N2 H2B 109.3 . . ?
C7 N2 H2B 109.3 . . ?
H2A N2 H2B 108.0 . . ?
C13 N3 C12 113(3) . . ?
C13' N3 C12 118(3) . . ?
C13' N3 H3BC 107.7 . . ?
C12 N3 H3BC 107.7 . . ?
C13' N3 H3BD 107.7 . . ?
C12 N3 H3BD 107.7 . . ?
H3BC N3 H3BD 107.1 . . ?
C13 N3 H3AA 109.0 . . ?
C12 N3 H3AA 109.0 . . ?
C13 N3 H3AB 109.0 . . ?
C12 N3 H3AB 109.0 . . ?
H3AA N3 H3AB 107.8 . . ?
C18' N4' C14' 120(3) . . ?
C18' N4' H4' 120.0 . . ?
C14' N4' H4' 120.0 . . ?
C18 N4 C14 123(3) . . ?
C18 N4 H4A 118.4 . . ?
C14 N4 H4A 118.4 . . ?
N1 C1 C2 122.1(8) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 121.4(8) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 115.3(8) . . ?
C2 C3 C6 128.1(8) . . ?
C4 C3 C6 116.5(8) . . ?
C5 C4 C3 120.2(8) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 123.9(9) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N2 C6 C3 114.4(7) . . ?
N2 C6 H6A 108.7 . . ?
C3 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C3 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 N2 109.5(7) . . ?
C8 C7 C12 110.1(7) . . ?
N2 C7 C12 111.7(6) . . ?
C8 C7 H7 108.5 . . ?
N2 C7 H7 108.5 . . ?
C12 C7 H7 108.5 . . ?
C9 C8 C7 111.3(9) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 110.5(10) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 110.3(11) . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 112.5(11) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N3 C12 C11 109.7(8) . . ?
N3 C12 C7 110.3(7) . . ?
C11 C12 C7 109.9(8) . . ?
N3 C12 H12 109.0 . . ?
C11 C12 H12 109.0 . . ?
C7 C12 H12 109.0 . . ?
N3 C13' C16' 109(4) . . ?
N3 C13' H13A 109.9 . . ?
C16' C13' H13A 109.9 . . ?
N3 C13' H13B 109.9 . . ?
C16' C13' H13B 109.9 . . ?
H13A C13' H13B 108.3 . . ?
N3 C13 C16 110(5) . . ?
N3 C13 H13C 109.6 . . ?
C16 C13 H13C 109.6 . . ?
N3 C13 H13D 109.6 . . ?
C16 C13 H13D 109.6 . . ?
H13C C13 H13D 108.1 . . ?
N4' C14' C15' 120(4) . . ?
N4' C14' H14' 119.9 . . ?
C15' C14' H14' 119.9 . . ?
N4 C14 C15 120(4) . . ?
N4 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16' C15' C14' 120(4) . . ?
C16' C15' H15' 120.1 . . ?
C14' C15' H15' 120.1 . . ?
C16 C15 C14 121(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17' C16' C15' 113(4) . . ?
C17' C16' C13' 125(4) . . ?
C15' C16' C13' 122(4) . . ?
C17 C16 C15 122(4) . . ?
C17 C16 C13 119(4) . . ?
C15 C16 C13 119(4) . . ?
C16' C17' C18' 119(4) . . ?
C16' C17' H17' 120.5 . . ?
C18' C17' H17' 120.5 . . ?
C16 C17 C18 111(3) . . ?
C16 C17 H17 124.5 . . ?
C18 C17 H17 124.5 . . ?
N4' C18' C17' 127(4) . . ?
N4' C18' H18' 116.4 . . ?
C17' C18' H18' 116.4 . . ?
N4 C18 C17 122(4) . . ?
N4 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?

_refine_diff_density_max         3.238
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.152



####################################################################### 
# 
# 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_5_sq
_database_code_depnum_ccdc_archive 'CCDC 1956125'
loop_
_audit_author_name
_audit_author_address
'Li Haitao'
;College of Chemistry, Liaoning University
China
;
_audit_update_record             
;
2020-09-09 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_audit_creation_date             2020-09-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H38 Cl3 Cu2 N6, Cl'
_chemical_formula_sum            'C24 H38 Cl4 Cu2 N6'
_chemical_formula_weight         679.48
_chemical_absolute_configuration .
_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 0.0020 0.0010 '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 0.1208 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3545 1.0166 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0040 0.0020 '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      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   10.6438(4)
_cell_length_b                   16.6101(7)
_cell_length_c                   24.9031(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4402.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1746 before and 0.1162 after correction.
The Ratio of minimum to maximum transmission is 0.5653.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1532
_diffrn_reflns_av_unetI/netI     0.1330
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17256
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        21.949
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.292
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.62298
_diffrn_source                   ?
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                4631
_reflns_number_total             5773
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         5773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0839
_refine_ls_restrained_S_all      0.996
_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)+(0.1592P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2323
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.80(5)
 0.20(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
3. Others
 Fixed Sof: Cl3(0.5)
4.a Ternary CH refined with riding coordinates:
 N2(H2), C7(H7), C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4), C5(H5)
;
_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 0.00008(7) -0.63041(5) -0.37479(3) 0.0403(3) Uani 1 1 d . . . . .
Cl1 Cl 0.000000 -0.500000 -0.32125(7) 0.0447(5) Uani 1 2 d S T P . .
Cl2 Cl 0.15185(15) -0.61177(13) -0.43930(6) 0.0495(5) Uani 1 1 d . . . . .
N1 N -0.3743(5) -0.8095(4) -0.1705(2) 0.0438(13) Uani 1 1 d . . . . .
N2 N -0.1531(5) -0.6766(4) -0.3308(2) 0.0484(14) Uani 1 1 d . . . . .
H2 H -0.159239 -0.734535 -0.337932 0.058 Uiso 1 1 calc R U . . .
N3 N -0.1321(5) -0.5931(4) -0.4237(2) 0.0421(12) Uani 1 1 d . . . . .
H3A H -0.142382 -0.540290 -0.419525 0.050 Uiso 1 1 calc R U . . .
H3B H -0.107948 -0.601842 -0.457415 0.050 Uiso 1 1 calc R U . . .
C1 C -0.3618(8) -0.7336(6) -0.1627(3) 0.062(2) Uani 1 1 d . . . . .
H1 H -0.405516 -0.710464 -0.134280 0.074 Uiso 1 1 calc R U . . .
C2 C -0.2851(8) -0.6826(6) -0.1949(3) 0.060(2) Uani 1 1 d . . . . .
H2A H -0.278893 -0.627790 -0.187912 0.071 Uiso 1 1 calc R U . . .
C3 C -0.2213(6) -0.7170(5) -0.2363(3) 0.0457(16) Uani 1 1 d . . . . .
C4 C -0.2285(7) -0.7976(6) -0.2420(3) 0.059(2) Uani 1 1 d . . . . .
H4 H -0.179740 -0.822570 -0.268154 0.071 Uiso 1 1 calc R U . . .
C5 C -0.3078(7) -0.8455(6) -0.2094(3) 0.0558(19) Uani 1 1 d . . . . .
H5 H -0.313691 -0.900795 -0.214836 0.067 Uiso 1 1 calc R U . . .
C6 C -0.1386(7) -0.6648(6) -0.2717(3) 0.057(2) Uani 1 1 d . . . . .
H6A H -0.156120 -0.608840 -0.263527 0.068 Uiso 1 1 calc R U . . .
H6B H -0.051643 -0.674982 -0.262301 0.068 Uiso 1 1 calc R U . . .
C7 C -0.2690(6) -0.6369(6) -0.3518(3) 0.056(2) Uani 1 1 d . . . . .
H7 H -0.273970 -0.581884 -0.337744 0.067 Uiso 1 1 calc R U . . .
C8 C -0.3906(7) -0.6823(9) -0.3379(3) 0.082(4) Uani 1 1 d . . . . .
H8A H -0.383045 -0.738058 -0.349129 0.098 Uiso 1 1 calc R U . . .
H8B H -0.403287 -0.681546 -0.299339 0.098 Uiso 1 1 calc R U . . .
C9 C -0.5032(7) -0.6441(9) -0.3656(4) 0.092(4) Uani 1 1 d . . . . .
H9A H -0.517685 -0.591230 -0.350275 0.111 Uiso 1 1 calc R U . . .
H9B H -0.577123 -0.676657 -0.358584 0.111 Uiso 1 1 calc R U . . .
C10 C -0.4858(7) -0.6358(9) -0.4263(4) 0.087(4) Uani 1 1 d . . . . .
H10A H -0.482257 -0.688793 -0.442641 0.104 Uiso 1 1 calc R U . . .
H10B H -0.556810 -0.607164 -0.441561 0.104 Uiso 1 1 calc R U . . .
C11 C -0.3659(7) -0.5905(7) -0.4382(3) 0.066(2) Uani 1 1 d . . . . .
H11A H -0.371460 -0.536635 -0.423335 0.079 Uiso 1 1 calc R U . . .
H11B H -0.355294 -0.585703 -0.476774 0.079 Uiso 1 1 calc R U . . .
C12 C -0.2524(6) -0.6338(6) -0.4142(2) 0.0488(17) Uani 1 1 d . . . . .
H12 H -0.248347 -0.688784 -0.428441 0.059 Uiso 1 1 calc R U . . .
Cl3 Cl -0.1527(7) -0.8570(4) -0.3814(3) 0.0996(19) Uani 0.5 1 d . . P . .


_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 Cl1 2.5435(12) . ?
Cu1 Cl2 2.2991(16) . ?
Cu1 N1 2.014(5) 7_534 ?
Cu1 N2 2.109(6) . ?
Cu1 N3 1.961(5) . ?
N1 C1 1.281(12) . ?
N1 C5 1.341(11) . ?
N2 H2 0.9800 . ?
N2 C6 1.492(9) . ?
N2 C7 1.494(10) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C12 1.468(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.424(11) . ?
C2 H2A 0.9300 . ?
C2 C3 1.360(11) . ?
C3 C4 1.349(13) . ?
C3 C6 1.517(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.416(11) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.539(11) . ?
C7 C12 1.565(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.521(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.531(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.511(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.528(10) . ?
C12 H12 0.9800 . ?

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
Cl2 Cu1 Cl1 104.59(7) . . ?
N1 Cu1 Cl1 97.4(2) 7_534 . ?
N1 Cu1 Cl2 89.49(17) 7_534 . ?
N1 Cu1 N2 92.4(2) 7_534 . ?
N2 Cu1 Cl1 92.2(2) . . ?
N2 Cu1 Cl2 162.8(2) . . ?
N3 Cu1 Cl1 93.22(19) . . ?
N3 Cu1 Cl2 91.57(15) . . ?
N3 Cu1 N1 168.7(3) . 7_534 ?
N3 Cu1 N2 83.3(2) . . ?
Cu1 Cl1 Cu1 116.77(8) 2_545 . ?
C1 N1 Cu1 118.2(5) . 7_434 ?
C1 N1 C5 119.6(7) . . ?
C5 N1 Cu1 122.2(6) . 7_434 ?
Cu1 N2 H2 108.4 . . ?
C6 N2 Cu1 112.6(4) . . ?
C6 N2 H2 108.4 . . ?
C6 N2 C7 111.9(6) . . ?
C7 N2 Cu1 107.2(4) . . ?
C7 N2 H2 108.4 . . ?
Cu1 N3 H3A 109.1 . . ?
Cu1 N3 H3B 109.1 . . ?
H3A N3 H3B 107.9 . . ?
C12 N3 Cu1 112.4(4) . . ?
C12 N3 H3A 109.1 . . ?
C12 N3 H3B 109.1 . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.0(8) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 C1 117.7(9) . . ?
C3 C2 H2A 121.2 . . ?
C2 C3 C6 119.4(8) . . ?
C4 C3 C2 117.9(7) . . ?
C4 C3 C6 122.6(8) . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.1(8) . . ?
C5 C4 H4 118.9 . . ?
N1 C5 C4 118.6(9) . . ?
N1 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
N2 C6 C3 116.0(6) . . ?
N2 C6 H6A 108.3 . . ?
N2 C6 H6B 108.3 . . ?
C3 C6 H6A 108.3 . . ?
C3 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N2 C7 H7 109.3 . . ?
N2 C7 C8 113.5(7) . . ?
N2 C7 C12 105.6(6) . . ?
C8 C7 H7 109.3 . . ?
C8 C7 C12 109.5(6) . . ?
C12 C7 H7 109.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.9(9) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C8 C9 C10 113.0(8) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 C9 109.9(8) . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.9(8) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
N3 C12 C7 105.8(5) . . ?
N3 C12 C11 114.2(7) . . ?
N3 C12 H12 109.4 . . ?
C7 C12 H12 109.4 . . ?
C11 C12 C7 108.3(6) . . ?
C11 C12 H12 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 -174.1(7) 7_434 . . . ?
Cu1 N1 C5 C4 175.3(5) 7_434 . . . ?
Cu1 N2 C6 C3 -162.1(6) . . . . ?
Cu1 N2 C7 C8 161.0(7) . . . . ?
Cu1 N2 C7 C12 41.0(8) . . . . ?
Cu1 N3 C12 C7 43.1(8) . . . . ?
Cu1 N3 C12 C11 162.1(5) . . . . ?
N1 C1 C2 C3 -0.1(14) . . . . ?
N2 C7 C8 C9 -173.7(9) . . . . ?
N2 C7 C12 N3 -54.8(9) . . . . ?
N2 C7 C12 C11 -177.7(7) . . . . ?
C1 N1 C5 C4 -2.0(11) . . . . ?
C1 C2 C3 C4 -4.2(12) . . . . ?
C1 C2 C3 C6 179.9(7) . . . . ?
C2 C3 C4 C5 5.5(12) . . . . ?
C2 C3 C6 N2 -133.2(8) . . . . ?
C3 C4 C5 N1 -2.4(12) . . . . ?
C4 C3 C6 N2 51.1(10) . . . . ?
C5 N1 C1 C2 3.3(13) . . . . ?
C6 N2 C7 C8 -75.1(9) . . . . ?
C6 N2 C7 C12 164.9(6) . . . . ?
C6 C3 C4 C5 -178.8(7) . . . . ?
C7 N2 C6 C3 77.1(9) . . . . ?
C7 C8 C9 C10 53.8(15) . . . . ?
C8 C7 C12 N3 -177.4(8) . . . . ?
C8 C7 C12 C11 59.7(11) . . . . ?
C8 C9 C10 C11 -54.6(15) . . . . ?
C9 C10 C11 C12 58.8(13) . . . . ?
C10 C11 C12 N3 -179.5(8) . . . . ?
C10 C11 C12 C7 -61.9(10) . . . . ?
C12 C7 C8 C9 -55.9(13) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.040 0.000 0.500 845 364 ' '
2 -0.026 0.500 0.000 845 364 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80(5)
2 0.20(5)

####################################################################### 
# 
# 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_20181219_11_0m
_database_code_depnum_ccdc_archive 'CCDC 1956124'
loop_
_audit_author_name
_audit_author_address
'Li Haitao'
;College of Chemistry, Liaoning University
China
;
_audit_update_record             
;
2019-09-26 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_audit_creation_date             2019-09-15
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Cu, 2(Cl), C18 H28 N4'
_chemical_formula_sum            'C18 H28 Cl6 Cu N4'
_chemical_formula_weight         576.68
_chemical_absolute_configuration ad
_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'
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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.4243(2)
_cell_length_b                   25.8202(5)
_cell_length_c                   7.3301(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2351.48(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.256
_cell_measurement_theta_min      2.275
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0841 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.9234.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19326
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         2.275
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                5240
_reflns_number_total             5718
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (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         0.205
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 2007 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.018
_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)+(0.0219P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0521
_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,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), C6(H6A,H6B), C13(H13A,H13B), C11(H11A,H11B), C8(H8A,
 H8B), C10(H10A,H10B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C17(H17), C18(H18), C2(H2), C1(H1A), C5(H5), C4(H4A)
;
_atom_sites_solution_hydrogens   mixed
_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 0.34209(3) 0.84850(2) 0.18705(4) 0.03208(8) Uani 1 1 d . . . . .
Cl1 Cl 0.27651(6) 0.60477(2) -0.04793(9) 0.03522(15) Uani 1 1 d . . . . .
Cl2 Cl 0.38364(5) 0.54934(2) 0.51294(9) 0.03332(14) Uani 1 1 d . . . . .
Cl3 Cl 0.20999(6) 0.79030(2) 0.13501(10) 0.03710(16) Uani 1 1 d . . . . .
Cl5 Cl 0.38844(6) 0.92553(2) 0.06103(10) 0.04179(17) Uani 1 1 d . . . . .
Cl6 Cl 0.48798(6) 0.80200(2) 0.11553(11) 0.04256(17) Uani 1 1 d . . . . .
Cl4 Cl 0.28473(7) 0.87919(3) 0.46224(11) 0.04767(19) Uani 1 1 d . . . . .
N2 N 0.42672(16) 0.64142(7) 0.2614(3) 0.0245(4) Uani 1 1 d . . . . .
H2A H 0.4267 0.6147 0.3383 0.029 Uiso 1 1 calc R . . . .
H2B H 0.3833 0.6334 0.1692 0.029 Uiso 1 1 calc R . . . .
N3 N 0.18823(17) 0.66889(7) 0.2741(3) 0.0293(5) Uani 1 1 d . . . . .
H3A H 0.1750 0.6998 0.2256 0.035 Uiso 1 1 calc R . . . .
H3B H 0.2194 0.6496 0.1884 0.035 Uiso 1 1 calc R . . . .
N4 N 0.13363(17) 0.49526(8) 0.5455(3) 0.0353(5) Uani 1 1 d . . . . .
N1 N 0.62855(17) 0.51171(8) -0.0937(3) 0.0348(5) Uani 1 1 d . . . . .
C7 C 0.3804(2) 0.68807(8) 0.3593(3) 0.0262(5) Uani 1 1 d . . . . .
H7 H 0.3766 0.7173 0.2744 0.031 Uiso 1 1 calc R . . . .
C12 C 0.2671(2) 0.67574(8) 0.4299(3) 0.0268(5) Uani 1 1 d . . . . .
H12 H 0.2703 0.6433 0.4990 0.032 Uiso 1 1 calc R . . . .
C16 C 0.09896(19) 0.59084(9) 0.4028(4) 0.0281(5) Uani 1 1 d . . . . .
C15 C 0.1148(2) 0.54851(9) 0.2892(4) 0.0332(6) Uani 1 1 d . . . . .
H15 H 0.1130 0.5526 0.1632 0.040 Uiso 1 1 calc R . . . .
C14 C 0.1333(2) 0.50052(10) 0.3645(4) 0.0371(6) Uani 1 1 d . . . . .
H14 H 0.1455 0.4720 0.2899 0.045 Uiso 1 1 calc R . . . .
C17 C 0.0984(2) 0.58316(9) 0.5890(4) 0.0316(6) Uani 1 1 d . . . . .
H17 H 0.0857 0.6108 0.6673 0.038 Uiso 1 1 calc R . . . .
C18 C 0.1166(2) 0.53451(10) 0.6584(4) 0.0356(6) Uani 1 1 d . . . . .
H18 H 0.1169 0.5292 0.7838 0.043 Uiso 1 1 calc R . . . .
C3 C 0.57091(19) 0.59957(9) 0.0861(4) 0.0281(5) Uani 1 1 d . . . . .
C2 C 0.5674(2) 0.59713(10) -0.1008(4) 0.0355(6) Uani 1 1 d . . . . .
H2 H 0.5454 0.6258 -0.1677 0.043 Uiso 1 1 calc R . . . .
C1 C 0.5964(2) 0.55232(10) -0.1892(4) 0.0371(6) Uani 1 1 d . . . . .
H1A H 0.5935 0.5506 -0.3158 0.045 Uiso 1 1 calc R . . . .
C6 C 0.5382(2) 0.64800(9) 0.1881(4) 0.0369(6) Uani 1 1 d . . . . .
H6A H 0.5879 0.6542 0.2878 0.044 Uiso 1 1 calc R . . . .
H6B H 0.5406 0.6776 0.1067 0.044 Uiso 1 1 calc R . . . .
C13 C 0.0824(2) 0.64426(9) 0.3241(4) 0.0367(6) Uani 1 1 d . . . . .
H13A H 0.0373 0.6419 0.2163 0.044 Uiso 1 1 calc R . . . .
H13B H 0.0456 0.6658 0.4127 0.044 Uiso 1 1 calc R . . . .
C5 C 0.6338(2) 0.51241(10) 0.0880(4) 0.0373(6) Uani 1 1 d . . . . .
H5 H 0.6566 0.4832 0.1512 0.045 Uiso 1 1 calc R . . . .
C11 C 0.2251(3) 0.71830(10) 0.5561(4) 0.0410(7) Uani 1 1 d . . . . .
H11A H 0.2121 0.7493 0.4848 0.049 Uiso 1 1 calc R . . . .
H11B H 0.1570 0.7074 0.6077 0.049 Uiso 1 1 calc R . . . .
C4 C 0.6056(2) 0.55608(9) 0.1809(4) 0.0341(6) Uani 1 1 d . . . . .
H4A H 0.6096 0.5568 0.3076 0.041 Uiso 1 1 calc R . . . .
C8 C 0.4553(2) 0.70173(10) 0.5159(4) 0.0421(7) Uani 1 1 d . . . . .
H8A H 0.5246 0.7122 0.4670 0.050 Uiso 1 1 calc R . . . .
H8B H 0.4666 0.6712 0.5908 0.050 Uiso 1 1 calc R . . . .
C10 C 0.3021(3) 0.73112(11) 0.7098(4) 0.0511(9) Uani 1 1 d . . . . .
H10A H 0.2739 0.7598 0.7804 0.061 Uiso 1 1 calc R . . . .
H10B H 0.3090 0.7015 0.7902 0.061 Uiso 1 1 calc R . . . .
C9 C 0.4109(3) 0.74527(10) 0.6346(4) 0.0463(8) Uani 1 1 d . . . . .
H9A H 0.4601 0.7520 0.7345 0.056 Uiso 1 1 calc R . . . .
H9B H 0.4049 0.7767 0.5626 0.056 Uiso 1 1 calc R . . . .
H1 H 0.647(3) 0.4818(11) -0.157(4) 0.050(9) Uiso 1 1 d . . . . .
H4 H 0.146(3) 0.4651(12) 0.588(5) 0.058(10) Uiso 1 1 d . . . . .


_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 Cl3 2.2578(7) . ?
Cu1 Cl5 2.2675(7) . ?
Cu1 Cl6 2.2364(7) . ?
Cu1 Cl4 2.2814(8) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C7 1.516(3) . ?
N2 C6 1.495(3) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C12 1.515(3) . ?
N3 C13 1.506(3) . ?
N4 C14 1.334(4) . ?
N4 C18 1.325(3) . ?
N4 H4 0.85(3) . ?
N1 C1 1.322(4) . ?
N1 C5 1.334(4) . ?
N1 H1 0.93(3) . ?
C7 H7 0.9800 . ?
C7 C12 1.533(3) . ?
C7 C8 1.520(4) . ?
C12 H12 0.9800 . ?
C12 C11 1.528(3) . ?
C16 C15 1.388(3) . ?
C16 C17 1.379(4) . ?
C16 C13 1.509(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.376(4) . ?
C14 H14 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.374(3) . ?
C18 H18 0.9300 . ?
C3 C2 1.372(4) . ?
C3 C6 1.513(3) . ?
C3 C4 1.389(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.374(4) . ?
C1 H1A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.363(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.515(5) . ?
C4 H4A 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.525(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.504(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Cu1 Cl5 134.40(3) . . ?
Cl3 Cu1 Cl4 98.83(3) . . ?
Cl5 Cu1 Cl4 97.75(3) . . ?
Cl6 Cu1 Cl3 101.08(3) . . ?
Cl6 Cu1 Cl5 99.76(3) . . ?
Cl6 Cu1 Cl4 130.31(3) . . ?
H2A N2 H2B 107.5 . . ?
C7 N2 H2A 108.4 . . ?
C7 N2 H2B 108.4 . . ?
C6 N2 H2A 108.4 . . ?
C6 N2 H2B 108.4 . . ?
C6 N2 C7 115.56(17) . . ?
H3A N3 H3B 107.5 . . ?
C12 N3 H3A 108.4 . . ?
C12 N3 H3B 108.4 . . ?
C13 N3 H3A 108.4 . . ?
C13 N3 H3B 108.4 . . ?
C13 N3 C12 115.5(2) . . ?
C14 N4 H4 117(2) . . ?
C18 N4 C14 122.9(2) . . ?
C18 N4 H4 120(2) . . ?
C1 N1 C5 122.2(2) . . ?
C1 N1 H1 118.1(19) . . ?
C5 N1 H1 119.7(19) . . ?
N2 C7 H7 109.3 . . ?
N2 C7 C12 110.07(17) . . ?
N2 C7 C8 108.0(2) . . ?
C12 C7 H7 109.3 . . ?
C8 C7 H7 109.3 . . ?
C8 C7 C12 110.8(2) . . ?
N3 C12 C7 111.3(2) . . ?
N3 C12 H12 108.4 . . ?
N3 C12 C11 108.6(2) . . ?
C7 C12 H12 108.4 . . ?
C11 C12 C7 111.6(2) . . ?
C11 C12 H12 108.4 . . ?
C15 C16 C13 120.6(2) . . ?
C17 C16 C15 118.8(2) . . ?
C17 C16 C13 120.6(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.3 . . ?
N4 C14 C15 119.4(3) . . ?
N4 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
N4 C18 C17 119.6(3) . . ?
N4 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C2 C3 C6 121.5(3) . . ?
C2 C3 C4 118.2(2) . . ?
C4 C3 C6 120.3(2) . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.1(3) . . ?
C1 C2 H2 120.0 . . ?
N1 C1 C2 119.8(3) . . ?
N1 C1 H1A 120.1 . . ?
C2 C1 H1A 120.1 . . ?
N2 C6 C3 109.42(19) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C3 C6 H6A 109.8 . . ?
C3 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N3 C13 C16 111.09(19) . . ?
N3 C13 H13A 109.4 . . ?
N3 C13 H13B 109.4 . . ?
C16 C13 H13A 109.4 . . ?
C16 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N1 C5 H5 120.1 . . ?
N1 C5 C4 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C10 C11 C12 113.1(3) . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4A 120.1 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C7 C8 C9 112.3(2) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C9 C10 C11 110.4(2) . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 C8 110.8(2) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
