# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_mo_191014a_0m
_database_code_depnum_ccdc_archive 'CCDC 1975893'
loop_
_audit_author_name
_audit_author_address
'xiao geng'
;Central China Normal University
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2019-10-15
_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         'C31 H26 Cl Cu N3 P'
_chemical_formula_sum            'C31 H26 Cl Cu N3 P'
_chemical_formula_weight         570.51
_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'
P P 0.1023 0.0942 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.8768(17)
_cell_length_b                   8.8907(18)
_cell_length_c                   9.3073(18)
_cell_angle_alpha                87.751(3)
_cell_angle_beta                 68.299(2)
_cell_angle_gamma                82.837(3)
_cell_volume                     677.1(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2696
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5695
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.437
_diffrn_reflns_theta_min         2.309
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                4106
_reflns_number_total             4709
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.041(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4709
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      0.998
_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)+(0.0377P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0930
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_olex2_refinement_description    
; 
1. Twinned data refinement 
 Scales: 0.959(17) 
 0.041(17) 
2. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
3.a Ternary CH refined with riding coordinates: 
 C12(H12) 
3.b Aromatic/amide H refined with riding coordinates: 
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C10(H10), C9(H9), C8(H8), C16(H16), 
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), 
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31) 
3.c Fitted hexagon refined as free rotating group: 
 C7(N3,C11,C10,C9,C8) 
3.d Idealised Me refined as rotating group: 
 C13(H13A,H13B,H13C) 
;
_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
C1 C 0.4463(5) 1.2509(5) 0.2873(5) 0.0302(9) Uani 1 1 d . . . . .
C2 C 0.4721(7) 1.3042(6) 0.4128(6) 0.0411(12) Uani 1 1 d . . . . .
H2 H 0.3931 1.3009 0.5116 0.049 Uiso 1 1 calc R . . . .
C3 C 0.6149(7) 1.3619(6) 0.3906(7) 0.0484(13) Uani 1 1 d . . . . .
H3 H 0.6349 1.3961 0.4743 0.058 Uiso 1 1 calc R . . . .
C4 C 0.7273(7) 1.3687(7) 0.2442(7) 0.0538(14) Uani 1 1 d . . . . .
H4 H 0.8233 1.4109 0.2262 0.065 Uiso 1 1 calc R . . . .
C5 C 0.6964(7) 1.3114(6) 0.1218(6) 0.0445(12) Uani 1 1 d . . . . .
H5 H 0.7737 1.3156 0.0222 0.053 Uiso 1 1 calc R . . . .
C6 C 0.2952(5) 1.1889(5) 0.3000(5) 0.0300(9) Uani 1 1 d . . . . .
C7 C 0.1688(3) 1.1726(3) 0.4516(3) 0.0354(10) Uani 1 1 d . . . . .
N3 N 0.0292(4) 1.2766(3) 0.4882(4) 0.0522(11) Uani 1 1 d G . . . .
C11 C -0.1045(3) 1.2600(4) 0.6230(4) 0.0620(18) Uani 1 1 d G . . . .
H11 H -0.1978 1.3296 0.6474 0.074 Uiso 1 1 calc R . . . .
C10 C -0.0987(4) 1.1394(5) 0.7212(3) 0.0566(16) Uani 1 1 d G . . . .
H10 H -0.1881 1.1283 0.8113 0.068 Uiso 1 1 calc R . . . .
C9 C 0.0409(5) 1.0354(4) 0.6846(4) 0.0596(16) Uani 1 1 d G . . . .
H9 H 0.0448 0.9547 0.7503 0.072 Uiso 1 1 calc R . . . .
C8 C 0.1746(4) 1.0520(4) 0.5498(4) 0.0516(14) Uani 1 1 d G . . . .
H8 H 0.2679 0.9824 0.5253 0.062 Uiso 1 1 calc R . . . .
C12 C 0.1502(6) 1.0690(6) 0.1700(6) 0.0383(11) Uani 1 1 d . . . . .
H12 H 0.0537 1.0957 0.2634 0.046 Uiso 1 1 calc R . . . .
C13 C 0.1078(7) 1.1189(6) 0.0289(7) 0.0478(13) Uani 1 1 d . . . . .
H13A H 0.0805 1.2269 0.0317 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.0163 1.0707 0.0303 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.2000 1.0903 -0.0637 0.072 Uiso 1 1 calc GR . . . .
C14 C 0.2023(6) 0.8994(5) 0.1716(5) 0.0349(10) Uani 1 1 d . . . . .
C15 C 0.3459(6) 0.8210(5) 0.0631(5) 0.0335(10) Uani 1 1 d . . . . .
C16 C 0.3679(7) 0.6638(6) 0.0729(7) 0.0472(12) Uani 1 1 d . . . . .
H16 H 0.4609 0.6107 0.0019 0.057 Uiso 1 1 calc R . . . .
C17 C 0.2578(9) 0.5835(7) 0.1835(8) 0.0586(16) Uani 1 1 d . . . . .
H17 H 0.2748 0.4782 0.1848 0.070 Uiso 1 1 calc R . . . .
C18 C 0.1246(8) 0.6597(7) 0.2900(7) 0.0560(15) Uani 1 1 d . . . . .
H18 H 0.0518 0.6059 0.3667 0.067 Uiso 1 1 calc R . . . .
C19 C 0.0942(7) 0.8164(7) 0.2875(6) 0.0478(14) Uani 1 1 d . . . . .
H19 H 0.0023 0.8666 0.3625 0.057 Uiso 1 1 calc R . . . .
C20 C 0.4946(6) 0.8671(5) -0.2699(6) 0.0340(10) Uani 1 1 d . . . . .
C21 C 0.4113(7) 0.7550(6) -0.2896(7) 0.0447(12) Uani 1 1 d . . . . .
H21 H 0.3433 0.7076 -0.2032 0.054 Uiso 1 1 calc R . . . .
C22 C 0.4266(8) 0.7103(7) -0.4370(7) 0.0551(14) Uani 1 1 d . . . . .
H22 H 0.3708 0.6326 -0.4484 0.066 Uiso 1 1 calc R . . . .
C23 C 0.5243(8) 0.7814(7) -0.5652(7) 0.0558(16) Uani 1 1 d . . . . .
H23 H 0.5354 0.7513 -0.6635 0.067 Uiso 1 1 calc R . . . .
C24 C 0.6070(7) 0.8989(7) -0.5477(7) 0.0542(14) Uani 1 1 d . . . . .
H24 H 0.6739 0.9470 -0.6342 0.065 Uiso 1 1 calc R . . . .
C25 C 0.5888(7) 0.9433(6) -0.4011(6) 0.0453(12) Uani 1 1 d . . . . .
H25 H 0.6396 1.0248 -0.3891 0.054 Uiso 1 1 calc R . . . .
C26 C 0.6939(6) 0.7981(5) -0.0934(6) 0.0356(10) Uani 1 1 d . . . . .
C27 C 0.7762(8) 0.6862(7) -0.2047(8) 0.0592(16) Uani 1 1 d . . . . .
H27 H 0.7357 0.6664 -0.2801 0.071 Uiso 1 1 calc R . . . .
C28 C 0.9195(8) 0.6041(8) -0.2026(10) 0.0716(19) Uani 1 1 d . . . . .
H28 H 0.9755 0.5310 -0.2786 0.086 Uiso 1 1 calc R . . . .
C29 C 0.9797(8) 0.6292(8) -0.0906(9) 0.0654(18) Uani 1 1 d . . . . .
H29 H 1.0735 0.5713 -0.0881 0.078 Uiso 1 1 calc R . . . .
C30 C 0.9011(9) 0.7390(8) 0.0159(9) 0.0650(18) Uani 1 1 d . . . . .
H30 H 0.9426 0.7577 0.0909 0.078 Uiso 1 1 calc R . . . .
C31 C 0.7585(7) 0.8253(7) 0.0157(6) 0.0490(13) Uani 1 1 d . . . . .
H31 H 0.7068 0.9013 0.0895 0.059 Uiso 1 1 calc R . . . .
Cl1 Cl 0.46979(19) 1.34622(15) -0.19451(15) 0.0535(4) Uani 1 1 d . . . . .
Cu1 Cu 0.48376(5) 1.16032(5) -0.02663(5) 0.03606(17) Uani 1 1 d . . . . .
N1 N 0.5600(5) 1.2508(4) 0.1425(4) 0.0342(9) Uani 1 1 d . . . . .
N2 N 0.2830(5) 1.1512(4) 0.1736(4) 0.0330(8) Uani 1 1 d . . . . .
P1 P 0.50592(14) 0.91754(12) -0.08593(13) 0.0317(3) Uani 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
C1 C2 1.382(7) . ?
C1 C6 1.475(6) . ?
C1 N1 1.352(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(8) . ?
C5 H5 0.9300 . ?
C5 N1 1.332(7) . ?
C6 C7 1.458(5) . ?
C6 N2 1.282(6) . ?
C7 N3 1.3900 . ?
C7 C8 1.3900 . ?
N3 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C12 H12 0.9800 . ?
C12 C13 1.529(8) . ?
C12 C14 1.522(7) . ?
C12 N2 1.474(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.419(7) . ?
C14 C19 1.406(7) . ?
C15 C16 1.391(7) . ?
C15 P1 1.853(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.351(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.368(7) . ?
C20 C25 1.404(7) . ?
C20 P1 1.828(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(7) . ?
C26 C31 1.380(7) . ?
C26 P1 1.842(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.348(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.396(9) . ?
C31 H31 0.9300 . ?
Cl1 Cu1 2.2534(14) . ?
Cu1 N1 2.146(4) . ?
Cu1 N2 2.055(4) . ?
Cu1 P1 2.2158(12) . ?

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
C2 C1 C6 123.2(4) . . ?
N1 C1 C2 121.8(4) . . ?
N1 C1 C6 114.9(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 118.9 . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 H5 118.9 . . ?
C7 C6 C1 119.9(4) . . ?
N2 C6 C1 116.9(4) . . ?
N2 C6 C7 123.1(4) . . ?
N3 C7 C6 116.1(3) . . ?
N3 C7 C8 120.0 . . ?
C8 C7 C6 123.5(3) . . ?
C7 N3 C11 120.0 . . ?
N3 C11 H11 120.0 . . ?
C10 C11 N3 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C13 C12 H12 108.5 . . ?
C14 C12 H12 108.5 . . ?
C14 C12 C13 113.1(4) . . ?
N2 C12 H12 108.5 . . ?
N2 C12 C13 109.4(4) . . ?
N2 C12 C14 108.8(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C12 125.0(4) . . ?
C19 C14 C12 116.0(5) . . ?
C19 C14 C15 118.9(5) . . ?
C14 C15 P1 123.4(3) . . ?
C16 C15 C14 117.6(4) . . ?
C16 C15 P1 119.0(4) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.7(6) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(6) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.1(5) . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C25 118.5(5) . . ?
C21 C20 P1 125.0(4) . . ?
C25 C20 P1 116.3(4) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(6) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.8(5) . . ?
C24 C25 H25 119.6 . . ?
C27 C26 P1 124.0(4) . . ?
C31 C26 C27 118.5(5) . . ?
C31 C26 P1 117.5(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(6) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(6) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.1(6) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.3(6) . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 120.2(6) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
N1 Cu1 Cl1 108.04(11) . . ?
N1 Cu1 P1 126.19(11) . . ?
N2 Cu1 Cl1 117.27(12) . . ?
N2 Cu1 N1 77.43(15) . . ?
N2 Cu1 P1 94.82(11) . . ?
P1 Cu1 Cl1 122.02(5) . . ?
C1 N1 Cu1 112.9(3) . . ?
C5 N1 C1 118.0(4) . . ?
C5 N1 Cu1 129.0(3) . . ?
C6 N2 C12 122.7(4) . . ?
C6 N2 Cu1 117.5(3) . . ?
C12 N2 Cu1 118.1(3) . . ?
C15 P1 Cu1 110.86(15) . . ?
C20 P1 C15 105.0(2) . . ?
C20 P1 C26 100.8(2) . . ?
C20 P1 Cu1 118.94(15) . . ?
C26 P1 C15 102.0(2) . . ?
C26 P1 Cu1 117.21(15) . . ?

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
C1 C2 C3 C4 1.5(8) . . . . ?
C1 C6 C7 N3 106.2(4) . . . . ?
C1 C6 C7 C8 -80.9(4) . . . . ?
C1 C6 N2 C12 171.5(4) . . . . ?
C1 C6 N2 Cu1 6.3(5) . . . . ?
C2 C1 C6 C7 -4.0(7) . . . . ?
C2 C1 C6 N2 176.2(4) . . . . ?
C2 C1 N1 C5 -3.4(7) . . . . ?
C2 C1 N1 Cu1 179.8(4) . . . . ?
C2 C3 C4 C5 -2.4(9) . . . . ?
C3 C4 C5 N1 0.4(9) . . . . ?
C4 C5 N1 C1 2.5(8) . . . . ?
C4 C5 N1 Cu1 178.6(4) . . . . ?
C6 C1 C2 C3 -179.1(5) . . . . ?
C6 C1 N1 C5 177.1(4) . . . . ?
C6 C1 N1 Cu1 0.3(5) . . . . ?
C6 C7 N3 C11 173.2(3) . . . . ?
C6 C7 C8 C9 -172.7(3) . . . . ?
C7 C6 N2 C12 -8.3(7) . . . . ?
C7 C6 N2 Cu1 -173.4(3) . . . . ?
C7 N3 C11 C10 0.0 . . . . ?
N3 C7 C8 C9 0.0 . . . . ?
N3 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C8 C7 N3 C11 0.0 . . . . ?
C12 C14 C15 C16 -174.3(5) . . . . ?
C12 C14 C15 P1 7.3(6) . . . . ?
C12 C14 C19 C18 174.5(5) . . . . ?
C13 C12 C14 C15 65.8(6) . . . . ?
C13 C12 C14 C19 -111.7(5) . . . . ?
C13 C12 N2 C6 147.2(4) . . . . ?
C13 C12 N2 Cu1 -47.8(5) . . . . ?
C14 C12 N2 C6 -88.8(5) . . . . ?
C14 C12 N2 Cu1 76.3(4) . . . . ?
C14 C15 C16 C17 -0.6(8) . . . . ?
C14 C15 P1 C20 -111.8(4) . . . . ?
C14 C15 P1 C26 143.4(4) . . . . ?
C14 C15 P1 Cu1 17.8(4) . . . . ?
C15 C14 C19 C18 -3.1(8) . . . . ?
C15 C16 C17 C18 -1.9(10) . . . . ?
C16 C15 P1 C20 69.9(4) . . . . ?
C16 C15 P1 C26 -35.0(4) . . . . ?
C16 C15 P1 Cu1 -160.5(4) . . . . ?
C16 C17 C18 C19 2.0(10) . . . . ?
C17 C18 C19 C14 0.6(9) . . . . ?
C19 C14 C15 C16 3.1(7) . . . . ?
C19 C14 C15 P1 -175.2(4) . . . . ?
C20 C21 C22 C23 -1.2(9) . . . . ?
C21 C20 C25 C24 -4.7(8) . . . . ?
C21 C20 P1 C15 -13.3(5) . . . . ?
C21 C20 P1 C26 92.3(5) . . . . ?
C21 C20 P1 Cu1 -138.0(4) . . . . ?
C21 C22 C23 C24 -0.5(10) . . . . ?
C22 C23 C24 C25 -0.4(10) . . . . ?
C23 C24 C25 C20 3.1(9) . . . . ?
C25 C20 C21 C22 3.8(8) . . . . ?
C25 C20 P1 C15 171.4(4) . . . . ?
C25 C20 P1 C26 -82.9(4) . . . . ?
C25 C20 P1 Cu1 46.7(4) . . . . ?
C26 C27 C28 C29 1.4(12) . . . . ?
C27 C26 C31 C30 -1.6(8) . . . . ?
C27 C26 P1 C15 98.9(5) . . . . ?
C27 C26 P1 C20 -9.1(5) . . . . ?
C27 C26 P1 Cu1 -139.9(5) . . . . ?
C27 C28 C29 C30 -2.3(11) . . . . ?
C28 C29 C30 C31 1.2(10) . . . . ?
C29 C30 C31 C26 0.8(9) . . . . ?
C31 C26 C27 C28 0.6(10) . . . . ?
C31 C26 P1 C15 -83.1(4) . . . . ?
C31 C26 P1 C20 168.9(4) . . . . ?
C31 C26 P1 Cu1 38.2(4) . . . . ?
N1 C1 C2 C3 1.5(8) . . . . ?
N1 C1 C6 C7 175.4(4) . . . . ?
N1 C1 C6 N2 -4.3(6) . . . . ?
N2 C6 C7 N3 -74.0(5) . . . . ?
N2 C6 C7 C8 98.9(5) . . . . ?
N2 C12 C14 C15 -56.0(6) . . . . ?
N2 C12 C14 C19 126.5(5) . . . . ?
P1 C15 C16 C17 177.8(5) . . . . ?
P1 C20 C21 C22 -171.4(4) . . . . ?
P1 C20 C25 C24 170.8(4) . . . . ?
P1 C26 C27 C28 178.6(6) . . . . ?
P1 C26 C31 C30 -179.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.959(17)
2 0.041(17)

