# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_ori
_database_code_depnum_ccdc_archive 'CCDC 2016151'
loop_
_audit_author_name
_audit_author_address
JUN
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_audit_creation_date             2020-06-28
_audit_creation_method           
;
Olex2 1.2
(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         'C26 H40 Cl4 Cu2 N10'
_chemical_formula_sum            'C26 H40 Cl4 Cu2 N10'
_chemical_formula_weight         761.56
_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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6662(11)
_cell_length_b                   14.8256(8)
_cell_length_c                   13.2926(13)
_cell_angle_alpha                90
_cell_angle_beta                 114.880(11)
_cell_angle_gamma                90
_cell_volume                     2264.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2085
_cell_measurement_temperature    239.99(10)
_cell_measurement_theta_max      72.0960
_cell_measurement_theta_min      4.7180
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    3.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6974
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        65.982
_diffrn_reflns_theta_max         65.982
_diffrn_reflns_theta_min         4.046
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      239.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  34.00   1.00    2.28    --  -39.45  38.00-150.00   98
  2  ω    -86.00 -16.00   1.00    2.28    --  -39.45 125.00  90.00   70
  3  ω    -70.00  -7.00   1.00    2.28    --  -39.45 125.00 -60.00   63
  4  ω     31.00 126.00   1.00    5.00    --  103.61 -61.00 -30.00   95
  5  ω    106.00 177.00   1.00    5.00    --  103.61  77.00 -30.00   71
  6  ω     84.00 177.00   1.00    5.00    --  103.61  45.00 120.00   93
  7  ω     78.00 175.00   1.00    5.00    --  103.61  30.00  60.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0817308000
_diffrn_orient_matrix_UB_12      0.0766821000
_diffrn_orient_matrix_UB_13      0.0010247000
_diffrn_orient_matrix_UB_21      0.0249040000
_diffrn_orient_matrix_UB_22      0.0505584000
_diffrn_orient_matrix_UB_23      -0.0889823000
_diffrn_orient_matrix_UB_31      -0.1031752000
_diffrn_orient_matrix_UB_32      -0.0484308000
_diffrn_orient_matrix_UB_33      -0.0917421000
_diffrn_oxdiff_digest_frames     
;
01f6ca2c026ea407f51e89789608d0ae9500030db02
;
_diffrn_oxdiff_digest_hkl        
;
0184bf5956e8afb31a75f797846c3c2d88a45c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3135
_reflns_number_total             3914
_reflns_odcompleteness_completeness 98.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_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         0.321
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3914
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.071
_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)+(0.0779P)²+1.5577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1469
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C)
;
_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 0.35885(4) 0.31800(3) 0.65118(4) 0.03803(18) Uani 1 1 d . . . . .
Cl1 Cl 0.38562(10) 0.23841(7) 0.48407(9) 0.0580(3) Uani 1 1 d . . . . .
Cl2 Cl 0.16816(8) 0.35243(6) 0.58734(8) 0.0506(3) Uani 1 1 d . . . . .
N1 N 0.4398(3) 0.07879(19) 0.7997(3) 0.0426(7) Uani 1 1 d . . . . .
N2 N 0.3521(3) 0.20339(19) 0.7206(2) 0.0416(7) Uani 1 1 d . . . . .
N3 N 0.5367(3) 0.30356(18) 0.7648(2) 0.0385(6) Uani 1 1 d . . . . .
N4 N 0.4179(3) 0.43302(19) 0.6223(2) 0.0408(7) Uani 1 1 d . . . . .
N5 N 0.5680(3) 0.5194(2) 0.6494(3) 0.0469(7) Uani 1 1 d . . . . .
C1 C 0.5299(4) 0.0101(2) 0.8488(4) 0.0563(11) Uani 1 1 d . . . . .
H1A H 0.5511 -0.0140 0.7928 0.084 Uiso 1 1 calc GR . . . .
H1B H 0.5008 -0.0375 0.8791 0.084 Uiso 1 1 calc GR . . . .
H1C H 0.5971 0.0368 0.9067 0.084 Uiso 1 1 calc GR . . . .
C2 C 0.3242(3) 0.0688(3) 0.7772(3) 0.0501(9) Uani 1 1 d . . . . .
H2 H 0.2897 0.0186 0.7928 0.060 Uiso 1 1 calc R . . . .
C3 C 0.2698(3) 0.1463(3) 0.7279(3) 0.0485(9) Uani 1 1 d . . . . .
H3 H 0.1909 0.1587 0.7033 0.058 Uiso 1 1 calc R . . . .
C4 C 0.4537(3) 0.1610(2) 0.7651(3) 0.0391(8) Uani 1 1 d . . . . .
C5 C 0.5606(3) 0.2048(2) 0.7703(3) 0.0408(8) Uani 1 1 d . . . . .
H5A H 0.5770 0.1860 0.7085 0.049 Uiso 1 1 calc R . . . .
H5B H 0.6267 0.1895 0.8389 0.049 Uiso 1 1 calc R . . . .
C6 C 0.6061(3) 0.3571(2) 0.7191(3) 0.0470(9) Uani 1 1 d . . . . .
H6A H 0.6234 0.3214 0.6668 0.056 Uiso 1 1 calc R . . . .
H6B H 0.6787 0.3768 0.7782 0.056 Uiso 1 1 calc R . . . .
C7 C 0.5318(3) 0.4368(2) 0.6621(3) 0.0424(8) Uani 1 1 d . . . . .
C8 C 0.3778(4) 0.5179(2) 0.5808(3) 0.0464(9) Uani 1 1 d . . . . .
H8 H 0.3001 0.5355 0.5477 0.056 Uiso 1 1 calc R . . . .
C9 C 0.4696(4) 0.5707(3) 0.5964(3) 0.0524(10) Uani 1 1 d . . . . .
H9 H 0.4670 0.6307 0.5752 0.063 Uiso 1 1 calc R . . . .
C10 C 0.6866(4) 0.5504(3) 0.6856(4) 0.0651(12) Uani 1 1 d . . . . .
H10A H 0.7167 0.5682 0.7621 0.098 Uiso 1 1 calc GR . . . .
H10B H 0.6884 0.6009 0.6413 0.098 Uiso 1 1 calc GR . . . .
H10C H 0.7335 0.5025 0.6776 0.098 Uiso 1 1 calc GR . . . .
C11 C 0.5561(3) 0.3359(2) 0.8770(3) 0.0410(8) Uani 1 1 d . . . . .
H11A H 0.6392 0.3368 0.9231 0.049 Uiso 1 1 calc R . . . .
H11B H 0.5215 0.2929 0.9092 0.049 Uiso 1 1 calc R . . . .
C12 C 0.5073(3) 0.4284(2) 0.8807(3) 0.0440(8) Uani 1 1 d . . . . .
H12A H 0.4247 0.4290 0.8328 0.053 Uiso 1 1 calc R . . . .
H12B H 0.5446 0.4727 0.8526 0.053 Uiso 1 1 calc R . . . .
C13 C 0.5260(4) 0.4546(2) 0.9976(3) 0.0467(9) Uani 1 1 d . . . . .
H13A H 0.4914 0.4089 1.0266 0.056 Uiso 1 1 calc R . . . .
H13B H 0.6089 0.4560 1.0448 0.056 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 Cl1 2.6600(11) . ?
Cu1 Cl2 2.2560(11) . ?
Cu1 N2 1.953(3) . ?
Cu1 N3 2.131(3) . ?
Cu1 N4 1.964(3) . ?
N1 C1 1.462(5) . ?
N1 C2 1.374(5) . ?
N1 C4 1.341(5) . ?
N2 C3 1.377(5) . ?
N2 C4 1.327(5) . ?
N3 C5 1.491(4) . ?
N3 C6 1.490(5) . ?
N3 C11 1.485(5) . ?
N4 C7 1.312(5) . ?
N4 C8 1.382(5) . ?
N5 C7 1.342(5) . ?
N5 C9 1.374(5) . ?
N5 C10 1.447(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C3 1.358(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.477(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.502(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.344(6) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.513(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.521(5) . ?
C13 C13 1.513(7) 3_667 ?
C13 H13A 0.9700 . ?
C13 H13B 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
Cl2 Cu1 Cl1 106.18(4) . . ?
N2 Cu1 Cl1 93.16(10) . . ?
N2 Cu1 Cl2 96.99(10) . . ?
N2 Cu1 N3 79.70(12) . . ?
N2 Cu1 N4 160.76(13) . . ?
N3 Cu1 Cl1 94.54(9) . . ?
N3 Cu1 Cl2 159.20(9) . . ?
N4 Cu1 Cl1 91.65(9) . . ?
N4 Cu1 Cl2 99.53(9) . . ?
N4 Cu1 N3 81.36(12) . . ?
C2 N1 C1 125.6(3) . . ?
C4 N1 C1 126.6(3) . . ?
C4 N1 C2 107.7(3) . . ?
C3 N2 Cu1 138.8(3) . . ?
C4 N2 Cu1 113.3(2) . . ?
C4 N2 C3 107.4(3) . . ?
C5 N3 Cu1 105.4(2) . . ?
C6 N3 Cu1 106.6(2) . . ?
C6 N3 C5 113.6(3) . . ?
C11 N3 Cu1 111.0(2) . . ?
C11 N3 C5 108.9(3) . . ?
C11 N3 C6 111.1(3) . . ?
C7 N4 Cu1 113.8(2) . . ?
C7 N4 C8 106.2(3) . . ?
C8 N4 Cu1 139.6(3) . . ?
C7 N5 C9 106.6(3) . . ?
C7 N5 C10 127.5(4) . . ?
C9 N5 C10 125.9(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 H3 126.0 . . ?
C2 C3 N2 108.0(3) . . ?
C2 C3 H3 126.0 . . ?
N1 C4 C5 129.3(3) . . ?
N2 C4 N1 109.9(3) . . ?
N2 C4 C5 120.8(3) . . ?
N3 C5 H5A 110.7 . . ?
N3 C5 H5B 110.7 . . ?
C4 C5 N3 105.4(3) . . ?
C4 C5 H5A 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
N3 C6 H6A 110.6 . . ?
N3 C6 H6B 110.6 . . ?
N3 C6 C7 105.9(3) . . ?
H6A C6 H6B 108.7 . . ?
C7 C6 H6A 110.6 . . ?
C7 C6 H6B 110.6 . . ?
N4 C7 N5 111.3(3) . . ?
N4 C7 C6 121.2(3) . . ?
N5 C7 C6 127.4(3) . . ?
N4 C8 H8 125.7 . . ?
C9 C8 N4 108.6(4) . . ?
C9 C8 H8 125.7 . . ?
N5 C9 H9 126.4 . . ?
C8 C9 N5 107.2(3) . . ?
C8 C9 H9 126.4 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 108.4 . . ?
N3 C11 H11B 108.4 . . ?
N3 C11 C12 115.4(3) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C13 112.0(3) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C13 C13 C12 112.7(4) 3_667 . ?
C13 C13 H13A 109.0 3_667 . ?
C13 C13 H13B 109.0 3_667 . ?
H13A C13 H13B 107.8 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.203 -0.981 -0.203 917.6 170.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.690
_oxdiff_exptl_absorpt_empirical_full_min 0.628
####################################################################### 
# 
# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 2057943'
loop_
_audit_author_name
_audit_author_address
'jun shu'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_audit_creation_date             2020-08-16
_audit_creation_method           
;
Olex2 1.2
(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         'C26 H40 Cl4 N10 Zn2'
_chemical_formula_sum            'C26 H40 Cl4 N10 Zn2'
_chemical_formula_weight         765.22
_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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   8.3874(4)
_cell_length_b                   8.6693(4)
_cell_length_c                   12.1453(7)
_cell_angle_alpha                84.840(5)
_cell_angle_beta                 89.672(5)
_cell_angle_gamma                67.335(4)
_cell_volume                     811.21(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2910
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      72.6460
_cell_measurement_theta_min      6.2290
_shelx_estimated_absorpt_T_max   0.578
_shelx_estimated_absorpt_T_min   0.459
_exptl_absorpt_coefficient_mu    5.132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4485
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        65.983
_diffrn_reflns_theta_max         65.983
_diffrn_reflns_theta_min         3.656
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -12.00   1.00    1.00    --  -40.08 -57.00  30.00  100
  2  ω    -60.00  21.00   1.00    1.00    --  -40.08  57.00-180.00   81
  3  ω    -32.00  68.00   1.00    1.00    --   40.08 -57.00 -90.00  100
  4  ω     29.00  62.00   1.00    1.00    --  103.61 -77.00-150.00   33
  5  ω    112.00 158.00   1.00    1.00    --  103.61  77.00 -90.00   46
  6  ω     33.00 119.00   1.00    1.00    --  103.61 -45.00-150.00   86
  7  ω     41.00 111.00   1.00    1.00    --  103.61-125.00  30.00   70
  8  ω     31.00 125.00   1.00    1.00    --  103.61 -61.00  60.00   94
  9  ω     71.00 103.00   1.00    1.00    --  103.61 -77.00-150.00   32
 10  ω     35.00  61.00   1.00    1.00    --  103.61-125.00-120.00   26
 11  ω     74.00 109.00   1.00    1.00    --  103.61-125.00-120.00   35
 12  ω     21.00 105.00   1.00    1.00    --  103.61 -94.00  60.00   84
 13  ω     16.00 172.00   1.00    1.00    --  103.61   0.00 -90.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0416431000
_diffrn_orient_matrix_UB_12      0.0532209000
_diffrn_orient_matrix_UB_13      -0.1243791000
_diffrn_orient_matrix_UB_21      0.1630148000
_diffrn_orient_matrix_UB_22      -0.1497837000
_diffrn_orient_matrix_UB_23      -0.0276619000
_diffrn_orient_matrix_UB_31      -0.1065446000
_diffrn_orient_matrix_UB_32      -0.1102525000
_diffrn_orient_matrix_UB_33      -0.0012050000
_diffrn_oxdiff_digest_frames     
;
01516d1e8e18d81c5d3152885f66382c8d000339aa8
;
_diffrn_oxdiff_digest_hkl        
;
01d546e743116d8d7f570f2ba56ccd9b838e20
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2592
_reflns_number_total             2794
_reflns_odcompleteness_completeness 98.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_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    ?
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.048
_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)+(0.0473P)²+0.2255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0795
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.64953(3) 0.60408(3) 0.29627(2) 0.03198(11) Uani 1 1 d . . . . .
Cl1 Cl 0.90186(7) 0.38528(8) 0.36405(6) 0.05243(18) Uani 1 1 d . . . . .
Cl2 Cl 0.71227(8) 0.77554(8) 0.16666(5) 0.04610(16) Uani 1 1 d . . . . .
N1 N 0.3929(2) 0.8724(2) 0.55573(14) 0.0321(4) Uani 1 1 d . . . . .
N2 N 0.5611(2) 0.7173(2) 0.43438(14) 0.0291(4) Uani 1 1 d . . . . .
N3 N 0.2935(2) 0.7875(2) 0.27650(14) 0.0297(4) Uani 1 1 d . . . . .
N4 N 0.3282(2) 0.4211(2) 0.14229(16) 0.0342(4) Uani 1 1 d . . . . .
N5 N 0.5327(2) 0.4769(2) 0.21973(15) 0.0330(4) Uani 1 1 d . . . . .
C1 C 0.2367(3) 0.9785(3) 0.6078(2) 0.0423(5) Uani 1 1 d . . . . .
H1A H 0.1717 1.0730 0.5567 0.063 Uiso 1 1 calc GR . . . .
H1B H 0.2680 1.0175 0.6726 0.063 Uiso 1 1 calc GR . . . .
H1C H 0.1676 0.9149 0.6283 0.063 Uiso 1 1 calc GR . . . .
C2 C 0.5577(3) 0.8021(3) 0.60215(18) 0.0372(5) Uani 1 1 d . . . . .
H2 H 0.5919 0.8171 0.6717 0.045 Uiso 1 1 calc R . . . .
C3 C 0.6597(3) 0.7076(3) 0.52742(18) 0.0346(5) Uani 1 1 d . . . . .
H3 H 0.7779 0.6456 0.5369 0.041 Uiso 1 1 calc R . . . .
C4 C 0.4007(3) 0.8183(2) 0.45478(17) 0.0290(4) Uani 1 1 d . . . . .
C5 C 0.2484(3) 0.8740(3) 0.3764(2) 0.0407(5) Uani 1 1 d . . . . .
H5A H 0.1550 0.8508 0.4118 0.049 Uiso 1 1 calc R . . . .
H5B H 0.2084 0.9942 0.3571 0.049 Uiso 1 1 calc R . . . .
C6 C 0.2373(3) 0.6489(3) 0.27480(19) 0.0345(5) Uani 1 1 d . . . . .
H6A H 0.1230 0.6880 0.2400 0.041 Uiso 1 1 calc R . . . .
H6B H 0.2318 0.6024 0.3498 0.041 Uiso 1 1 calc R . . . .
C7 C 0.3636(3) 0.5175(2) 0.21135(17) 0.0294(4) Uani 1 1 d . . . . .
C8 C 0.6076(3) 0.3481(3) 0.1541(2) 0.0425(5) Uani 1 1 d . . . . .
H8 H 0.7257 0.2939 0.1447 0.051 Uiso 1 1 calc R . . . .
C9 C 0.4830(3) 0.3125(3) 0.1053(2) 0.0414(5) Uani 1 1 d . . . . .
H9 H 0.4985 0.2312 0.0566 0.050 Uiso 1 1 calc R . . . .
C10 C 0.1573(3) 0.4296(4) 0.1097(3) 0.0546(7) Uani 1 1 d . . . . .
H10A H 0.1098 0.3846 0.1705 0.082 Uiso 1 1 calc GR . . . .
H10B H 0.1673 0.3653 0.0478 0.082 Uiso 1 1 calc GR . . . .
H10C H 0.0826 0.5444 0.0894 0.082 Uiso 1 1 calc GR . . . .
C11 C 0.2483(3) 0.8981(3) 0.17386(19) 0.0337(5) Uani 1 1 d . . . . .
H11A H 0.2854 0.8293 0.1126 0.040 Uiso 1 1 calc R . . . .
H11B H 0.3137 0.9693 0.1725 0.040 Uiso 1 1 calc R . . . .
C12 C 0.0566(3) 1.0110(3) 0.15416(18) 0.0355(5) Uani 1 1 d . . . . .
H12A H -0.0135 0.9503 0.1820 0.043 Uiso 1 1 calc R . . . .
H12B H 0.0291 1.1091 0.1946 0.043 Uiso 1 1 calc R . . . .
C13 C 0.0133(3) 1.0669(3) 0.03118(18) 0.0363(5) Uani 1 1 d . . . . .
H13A H -0.0911 1.1683 0.0234 0.044 Uiso 1 1 calc R . . . .
H13B H 0.1063 1.0935 -0.0018 0.044 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 Cl1 2.3238(6) . ?
Zn1 Cl2 2.2663(6) . ?
Zn1 N2 2.0118(18) . ?
Zn1 N5 2.0173(18) . ?
N1 C1 1.459(3) . ?
N1 C2 1.377(3) . ?
N1 C4 1.344(3) . ?
N2 C3 1.381(3) . ?
N2 C4 1.329(3) . ?
N3 C5 1.455(3) . ?
N3 C6 1.452(3) . ?
N3 C11 1.459(3) . ?
N4 C7 1.346(3) . ?
N4 C9 1.379(3) . ?
N4 C10 1.461(3) . ?
N5 C7 1.325(3) . ?
N5 C8 1.375(3) . ?
C2 C3 1.346(3) . ?
C4 C5 1.493(3) . ?
C6 C7 1.494(3) . ?
C8 C9 1.352(3) . ?
C11 C12 1.533(3) . ?
C12 C13 1.529(3) . ?
C13 C13 1.526(5) 2_575 ?

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 Zn1 Cl1 110.13(3) . . ?
N2 Zn1 Cl1 101.15(5) . . ?
N2 Zn1 Cl2 111.91(5) . . ?
N2 Zn1 N5 123.22(7) . . ?
N5 Zn1 Cl1 100.69(5) . . ?
N5 Zn1 Cl2 108.35(6) . . ?
C2 N1 C1 126.81(19) . . ?
C4 N1 C1 125.94(19) . . ?
C4 N1 C2 107.18(18) . . ?
C3 N2 Zn1 125.83(14) . . ?
C4 N2 Zn1 128.22(14) . . ?
C4 N2 C3 105.92(18) . . ?
C5 N3 C11 114.44(17) . . ?
C6 N3 C5 113.59(18) . . ?
C6 N3 C11 112.51(17) . . ?
C7 N4 C9 107.82(18) . . ?
C7 N4 C10 126.9(2) . . ?
C9 N4 C10 125.3(2) . . ?
C7 N5 Zn1 125.55(14) . . ?
C7 N5 C8 106.50(18) . . ?
C8 N5 Zn1 127.39(15) . . ?
C3 C2 N1 106.82(19) . . ?
C2 C3 N2 109.26(19) . . ?
N1 C4 C5 123.12(18) . . ?
N2 C4 N1 110.82(18) . . ?
N2 C4 C5 125.99(19) . . ?
N3 C5 C4 110.70(17) . . ?
N3 C6 C7 108.52(17) . . ?
N4 C7 C6 127.11(19) . . ?
N5 C7 N4 110.22(18) . . ?
N5 C7 C6 122.64(19) . . ?
C9 C8 N5 109.5(2) . . ?
C8 C9 N4 106.0(2) . . ?
N3 C11 C12 116.29(17) . . ?
C13 C12 C11 111.30(18) . . ?
C13 C13 C12 112.6(2) 2_575 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.480
_oxdiff_exptl_absorpt_empirical_full_min 0.705
####################################################################### 
# 
# 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_co
_database_code_depnum_ccdc_archive 'CCDC 2057942'
loop_
_audit_author_name
_audit_author_address
'jun shu'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_audit_creation_date             2020-07-16
_audit_creation_method           
;
Olex2 1.2
(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         'C26 H40 Cl4 Co2 N10'
_chemical_formula_sum            'C26 H40 Cl4 Co2 N10'
_chemical_formula_weight         752.34
_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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.9138(5)
_cell_length_b                   13.4598(2)
_cell_length_c                   14.6453(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.5040(19)
_cell_angle_gamma                90
_cell_volume                     4512.54(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3361
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      71.9820
_cell_measurement_theta_min      4.8070
_shelx_estimated_absorpt_T_max   0.600
_shelx_estimated_absorpt_T_min   0.468
_exptl_absorpt_coefficient_mu    8.142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7435
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.002
_diffrn_reflns_theta_max         66.002
_diffrn_reflns_theta_min         3.810
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -20.00   1.00   15.00    --  -40.20 -57.00  30.00   87
  2  ω    -69.00  25.00   1.00   15.00    --  -40.20  77.00-180.00   94
  3  ω     39.00 131.00   1.00   20.00    --  103.61 -61.00 -30.00   92
  4  ω    103.00 176.00   1.00   20.00    --  103.61  77.00  30.00   73
  5  ω    104.00 177.00   1.00   20.00    --  103.61  77.00  60.00   73
  6  ω     77.00 164.00   1.00   20.00    --  103.61  61.00 120.00   87
  7  ω     31.00 103.00   1.00   20.00    --  103.61-125.00   0.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0568708000
_diffrn_orient_matrix_UB_12      0.0450681000
_diffrn_orient_matrix_UB_13      0.0417753000
_diffrn_orient_matrix_UB_21      -0.0345529000
_diffrn_orient_matrix_UB_22      0.0899826000
_diffrn_orient_matrix_UB_23      0.0339083000
_diffrn_orient_matrix_UB_31      -0.0099813000
_diffrn_orient_matrix_UB_32      -0.0546396000
_diffrn_orient_matrix_UB_33      0.0904534000
_diffrn_oxdiff_digest_frames     
;
01ae406c4676fba8b402281796700b6450000276a6e
;
_diffrn_oxdiff_digest_hkl        
;
018e6825e484c1992cacd9d7df4fb0628dffe3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3511
_reflns_number_total             3916
_reflns_odcompleteness_completeness 99.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_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    ?
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.062
_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)+(0.0864P)²+8.3116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1484
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.27480(2) 0.47279(4) 0.32083(3) 0.03500(18) Uani 1 1 d . . . . .
Cl1 Cl 0.33439(4) 0.57947(6) 0.24529(6) 0.0496(2) Uani 1 1 d . . . . .
Cl2 Cl 0.22856(5) 0.57659(6) 0.42335(6) 0.0574(3) Uani 1 1 d . . . . .
N1 N 0.32652(12) 0.2137(2) 0.4491(2) 0.0449(7) Uani 1 1 d . . . . .
N2 N 0.30323(12) 0.3661(2) 0.40954(18) 0.0380(6) Uani 1 1 d . . . . .
N3 N 0.30719(11) 0.33377(19) 0.22366(17) 0.0328(5) Uani 1 1 d . . . . .
N4 N 0.20198(12) 0.4247(2) 0.25102(19) 0.0419(6) Uani 1 1 d . . . . .
N5 N 0.15354(12) 0.3369(2) 0.1465(2) 0.0438(7) Uani 1 1 d . . . . .
C1 C 0.32857(17) 0.2701(3) 0.5277(2) 0.0539(10) Uani 1 1 d . . . . .
H1 H 0.3382 0.2479 0.5866 0.065 Uiso 1 1 calc R . . . .
C2 C 0.31403(15) 0.3630(3) 0.5029(2) 0.0462(8) Uani 1 1 d . . . . .
H2 H 0.3116 0.4169 0.5424 0.055 Uiso 1 1 calc R . . . .
C3 C 0.31102(13) 0.2748(2) 0.3797(2) 0.0348(7) Uani 1 1 d . . . . .
C4 C 0.3388(2) 0.1087(3) 0.4430(3) 0.0714(13) Uani 1 1 d . . . . .
H4A H 0.3085 0.0769 0.4061 0.107 Uiso 1 1 calc GR . . . .
H4B H 0.3402 0.0802 0.5031 0.107 Uiso 1 1 calc GR . . . .
H4C H 0.3757 0.0992 0.4157 0.107 Uiso 1 1 calc GR . . . .
C5 C 0.29961(14) 0.2458(2) 0.2828(2) 0.0379(7) Uani 1 1 d . . . . .
H5A H 0.3265 0.1939 0.2663 0.045 Uiso 1 1 calc R . . . .
H5B H 0.2601 0.2204 0.2743 0.045 Uiso 1 1 calc R . . . .
C6 C 0.26370(14) 0.3337(3) 0.1462(2) 0.0389(7) Uani 1 1 d . . . . .
H6A H 0.2755 0.3797 0.0995 0.047 Uiso 1 1 calc R . . . .
H6B H 0.2608 0.2678 0.1195 0.047 Uiso 1 1 calc R . . . .
C7 C 0.20666(14) 0.3637(2) 0.1805(2) 0.0363(7) Uani 1 1 d . . . . .
C8 C 0.14302(16) 0.4378(3) 0.2615(3) 0.0575(10) Uani 1 1 d . . . . .
H8 H 0.1265 0.4770 0.3058 0.069 Uiso 1 1 calc R . . . .
C9 C 0.11338(17) 0.3850(4) 0.1978(3) 0.0617(11) Uani 1 1 d . . . . .
H9 H 0.0730 0.3815 0.1895 0.074 Uiso 1 1 calc R . . . .
C10 C 0.14094(18) 0.2689(3) 0.0707(3) 0.0595(10) Uani 1 1 d . . . . .
H10A H 0.1486 0.3015 0.0141 0.089 Uiso 1 1 calc GR . . . .
H10B H 0.1006 0.2495 0.0704 0.089 Uiso 1 1 calc GR . . . .
H10C H 0.1653 0.2111 0.0776 0.089 Uiso 1 1 calc GR . . . .
C11 C 0.36608(14) 0.3367(3) 0.1878(2) 0.0403(7) Uani 1 1 d . . . . .
H11A H 0.3688 0.3943 0.1484 0.048 Uiso 1 1 calc R . . . .
H11B H 0.3713 0.2781 0.1504 0.048 Uiso 1 1 calc R . . . .
C12 C 0.41517(14) 0.3410(3) 0.2595(2) 0.0448(8) Uani 1 1 d . . . . .
H12A H 0.4138 0.2825 0.2981 0.054 Uiso 1 1 calc R . . . .
H12B H 0.4102 0.3990 0.2978 0.054 Uiso 1 1 calc R . . . .
C13 C 0.47450(14) 0.3462(3) 0.2162(3) 0.0505(9) Uani 1 1 d . . . . .
H13A H 0.4781 0.2899 0.1755 0.061 Uiso 1 1 calc R . . . .
H13B H 0.4760 0.4061 0.1795 0.061 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 Cl1 2.2983(9) . ?
Co1 Cl2 2.3383(10) . ?
Co1 N2 2.025(3) . ?
Co1 N4 2.025(3) . ?
N1 C1 1.378(5) . ?
N1 C3 1.343(4) . ?
N1 C4 1.444(5) . ?
N2 C2 1.380(4) . ?
N2 C3 1.320(4) . ?
N3 C5 1.481(4) . ?
N3 C6 1.477(4) . ?
N3 C11 1.470(4) . ?
N4 C7 1.328(4) . ?
N4 C8 1.378(5) . ?
N5 C7 1.344(4) . ?
N5 C9 1.375(5) . ?
N5 C10 1.457(5) . ?
C1 C2 1.341(6) . ?
C3 C5 1.484(5) . ?
C6 C7 1.477(5) . ?
C8 C9 1.334(6) . ?
C11 C12 1.506(5) . ?
C12 C13 1.527(5) . ?
C13 C13 1.498(7) 2_655 ?

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 Co1 Cl2 103.37(4) . . ?
N2 Co1 Cl1 124.80(8) . . ?
N2 Co1 Cl2 98.85(8) . . ?
N4 Co1 Cl1 116.76(9) . . ?
N4 Co1 Cl2 97.39(8) . . ?
N4 Co1 N2 109.42(11) . . ?
C1 N1 C4 126.2(3) . . ?
C3 N1 C1 107.1(3) . . ?
C3 N1 C4 126.7(3) . . ?
C2 N2 Co1 134.1(2) . . ?
C3 N2 Co1 119.5(2) . . ?
C3 N2 C2 106.2(3) . . ?
C6 N3 C5 110.9(2) . . ?
C11 N3 C5 111.3(2) . . ?
C11 N3 C6 109.0(2) . . ?
C7 N4 Co1 119.9(2) . . ?
C7 N4 C8 106.1(3) . . ?
C8 N4 Co1 133.9(3) . . ?
C7 N5 C9 106.7(3) . . ?
C7 N5 C10 126.7(3) . . ?
C9 N5 C10 126.6(3) . . ?
C2 C1 N1 106.8(3) . . ?
C1 C2 N2 109.1(3) . . ?
N1 C3 C5 126.4(3) . . ?
N2 C3 N1 110.8(3) . . ?
N2 C3 C5 122.7(3) . . ?
N3 C5 C3 109.2(3) . . ?
C7 C6 N3 108.4(3) . . ?
N4 C7 N5 110.6(3) . . ?
N4 C7 C6 122.5(3) . . ?
N5 C7 C6 126.9(3) . . ?
C9 C8 N4 109.0(4) . . ?
C8 C9 N5 107.5(3) . . ?
N3 C11 C12 114.9(3) . . ?
C11 C12 C13 111.3(3) . . ?
C13 C13 C12 114.1(4) 2_655 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.451 -0.624 908.4 130.6 ?
2 0.500 -0.717 -0.314 908.4 130.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.142
_oxdiff_exptl_absorpt_empirical_full_min 0.865
