# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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 
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data_Complex1
_database_code_depnum_ccdc_archive 'CCDC 2067279'
loop_
_audit_author_name
_audit_author_address
'Logesh Mathivathanan'
;Department of Chemistry, Gandhi Institute of Technology and Management 
India
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_Complex1            
;
PROBLEM:  The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: This alert is due to the crystallographic disorder.
;
# end Validation Reply Form 
_audit_creation_date             2018-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1(C9 H6.28 Cl6.28 Cu3 N6 O1), 1(Cl), 3(C36 H30 N P2), 0.72(O1)'
_chemical_formula_sum            'C117 H96.28 Cl7.28 Cu3 N9 O1.72 P6'
_chemical_formula_weight         2290.43
_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 0.0033 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'
O O 0.0106 0.0060 '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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   22.6596(11)
_cell_length_b                   22.6596(11)
_cell_length_c                   17.6051(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7828.4(9)
_cell_formula_units_Z            2.99997
_cell_measurement_reflns_used    9124
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0747 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.9043.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tetragonal
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32819
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.334
_diffrn_reflns_theta_min         2.980
_diffrn_ambient_temperature      104.86
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                6739
_reflns_number_total             7052
_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 (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 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    ?
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 3179 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7052
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.049
_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)+(0.0316P)²+4.6419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0601
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Restrained distances
 H1A-O1A
 0.9 with sigma of 0.02
3. Others
 Sof(Cl0A)=Sof(O1A)=Sof(H1A)=0.33333*(1-FVAR(2))
 Sof(O1)=Sof(O0AA)=0.33333*FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu1 Cu 0.01795(2) 0.09088(2) 0.69724(2) 0.01506(10) Uani 1 1 d . . . . .
Cl1 Cl 0.04130(4) 0.19763(4) 0.66271(5) 0.02514(19) Uani 1 1 d . . . . .
Cl2 Cl 0.29976(4) 0.24136(4) 0.78611(5) 0.02417(19) Uani 1 1 d . . . . .
N1 N 0.11305(13) 0.12228(13) 0.72097(15) 0.0157(6) Uani 1 1 d . . . . .
N2 N 0.13681(13) 0.07846(13) 0.71588(15) 0.0146(5) Uani 1 1 d . . . . .
C1 C 0.16359(16) 0.18271(16) 0.74525(19) 0.0188(7) Uani 1 1 d . . . . .
H1 H 0.160304 0.222410 0.753400 0.023 Uiso 1 1 calc R . . . .
C2 C 0.22103(16) 0.17756(17) 0.75639(18) 0.0180(7) Uani 1 1 d . . . . .
C3 C 0.20288(16) 0.11109(16) 0.73681(19) 0.0166(7) Uani 1 1 d . . . . .
H3 H 0.231926 0.092084 0.737976 0.020 Uiso 1 1 calc R . . . .
O1 O 0.000000 0.000000 0.6835(4) 0.0187(14) Uani 0.716(7) 3 d S T P A 1
Cl0A Cl 0.000000 0.000000 0.5838(3) 0.0222(19) Uani 0.284(7) 3 d S T P A 2
O1A O 0.000000 0.000000 0.7448(7) 0.005(3) Uani 0.284(7) 3 d DS T P A 2
H1A H 0.000000 0.000000 0.7953(19) 0.006 Uiso 0.284(7) 3 d DRS T P A 2
Cl3 Cl 0.666667 0.333333 0.53805(12) 0.0461(5) Uani 1 3 d S T P . .
P1 P 0.38736(4) 0.16926(4) 0.54652(4) 0.01215(16) Uani 1 1 d . . . . .
P2 P 0.42887(4) 0.23860(4) 0.39899(5) 0.01194(16) Uani 1 1 d . . . . .
N3 N 0.43659(13) 0.21740(14) 0.48235(15) 0.0166(6) Uani 1 1 d . . . . .
C4 C 0.43412(16) 0.19624(16) 0.63448(18) 0.0156(7) Uani 1 1 d . . . . .
C5 C 0.50480(17) 0.23869(16) 0.6326(2) 0.0180(7) Uani 1 1 d . . . . .
H5 H 0.527608 0.255770 0.585601 0.022 Uiso 1 1 calc R . . . .
C6 C 0.54140(18) 0.25569(18) 0.6999(2) 0.0217(7) Uani 1 1 d . . . . .
H6 H 0.589440 0.284826 0.698798 0.026 Uiso 1 1 calc R . . . .
C7 C 0.50871(19) 0.23066(19) 0.7686(2) 0.0255(8) Uani 1 1 d . . . . .
H7 H 0.534269 0.242387 0.814425 0.031 Uiso 1 1 calc R . . . .
C8 C 0.43879(19) 0.18857(18) 0.7705(2) 0.0248(8) Uani 1 1 d . . . . .
H8 H 0.416367 0.171138 0.817604 0.030 Uiso 1 1 calc R . . . .
C9 C 0.40105(18) 0.17159(17) 0.70352(19) 0.0202(7) Uani 1 1 d . . . . .
H9 H 0.352907 0.143268 0.705029 0.024 Uiso 1 1 calc R . . . .
C10 C 0.31089(16) 0.17355(17) 0.55633(18) 0.0148(6) Uani 1 1 d . . . . .
C11 C 0.31836(17) 0.23551(17) 0.58066(19) 0.0179(7) Uani 1 1 d . . . . .
H11 H 0.361929 0.271561 0.595367 0.022 Uiso 1 1 calc R . . . .
C12 C 0.26223(19) 0.24446(19) 0.58338(19) 0.0219(7) Uani 1 1 d . . . . .
H12 H 0.267415 0.286697 0.599958 0.026 Uiso 1 1 calc R . . . .
C13 C 0.19851(18) 0.19201(19) 0.56200(19) 0.0226(8) Uani 1 1 d . . . . .
H13 H 0.160050 0.198176 0.564423 0.027 Uiso 1 1 calc R . . . .
C14 C 0.19098(18) 0.13073(19) 0.53715(19) 0.0231(8) Uani 1 1 d . . . . .
H14 H 0.147352 0.095076 0.522010 0.028 Uiso 1 1 calc R . . . .
C15 C 0.24656(16) 0.12095(17) 0.53418(19) 0.0178(7) Uani 1 1 d . . . . .
H15 H 0.241065 0.078698 0.517171 0.021 Uiso 1 1 calc R . . . .
C16 C 0.36268(16) 0.08105(16) 0.53184(18) 0.0143(6) Uani 1 1 d . . . . .
C17 C 0.31825(18) 0.03121(17) 0.5826(2) 0.0210(7) Uani 1 1 d . . . . .
H17 H 0.301721 0.043859 0.625564 0.025 Uiso 1 1 calc R . . . .
C18 C 0.29816(19) -0.03684(18) 0.5703(2) 0.0244(8) Uani 1 1 d . . . . .
H18 H 0.267941 -0.070812 0.604732 0.029 Uiso 1 1 calc R . . . .
C19 C 0.32253(18) -0.05492(17) 0.5072(2) 0.0223(7) Uani 1 1 d . . . . .
H19 H 0.308593 -0.101437 0.498325 0.027 Uiso 1 1 calc R . . . .
C20 C 0.36673(18) -0.00574(18) 0.4577(2) 0.0229(8) Uani 1 1 d . . . . .
H20 H 0.383242 -0.018593 0.414919 0.027 Uiso 1 1 calc R . . . .
C21 C 0.38740(17) 0.06201(17) 0.46946(19) 0.0186(7) Uani 1 1 d . . . . .
H21 H 0.418375 0.095639 0.435186 0.022 Uiso 1 1 calc R . . . .
C22 C 0.34347(16) 0.19435(16) 0.36122(18) 0.0132(6) Uani 1 1 d . . . . .
C23 C 0.30138(16) 0.22317(16) 0.36972(18) 0.0154(7) Uani 1 1 d . . . . .
H23 H 0.319525 0.267992 0.389355 0.019 Uiso 1 1 calc R . . . .
C24 C 0.23375(16) 0.18598(17) 0.34940(19) 0.0178(7) Uani 1 1 d . . . . .
H24 H 0.205384 0.205471 0.355126 0.021 Uiso 1 1 calc R . . . .
C25 C 0.20663(17) 0.12097(17) 0.3209(2) 0.0202(7) Uani 1 1 d . . . . .
H25 H 0.160013 0.096052 0.306508 0.024 Uiso 1 1 calc R . . . .
C26 C 0.24792(17) 0.09178(17) 0.3132(2) 0.0211(7) Uani 1 1 d . . . . .
H26 H 0.229310 0.046710 0.294187 0.025 Uiso 1 1 calc R . . . .
C27 C 0.31604(16) 0.12863(16) 0.33344(19) 0.0168(7) Uani 1 1 d . . . . .
H27 H 0.344093 0.108729 0.328217 0.020 Uiso 1 1 calc R . . . .
C28 C 0.45679(15) 0.32796(16) 0.39462(19) 0.0156(6) Uani 1 1 d . . . . .
C29 C 0.45837(17) 0.35820(17) 0.3251(2) 0.0196(7) Uani 1 1 d . . . . .
H29 H 0.444546 0.331407 0.280139 0.023 Uiso 1 1 calc R . . . .
C30 C 0.47998(17) 0.42710(17) 0.3212(2) 0.0230(8) Uani 1 1 d . . . . .
H30 H 0.482111 0.447779 0.273603 0.028 Uiso 1 1 calc R . . . .
C31 C 0.4984(2) 0.46557(19) 0.3867(2) 0.0308(9) Uani 1 1 d . . . . .
H31 H 0.510950 0.512302 0.384574 0.037 Uiso 1 1 calc R . . . .
C32 C 0.4986(2) 0.4365(2) 0.4547(2) 0.0381(10) Uani 1 1 d . . . . .
H32 H 0.513019 0.463691 0.499281 0.046 Uiso 1 1 calc R . . . .
C33 C 0.4778(2) 0.36732(18) 0.4593(2) 0.0273(8) Uani 1 1 d . . . . .
H33 H 0.478193 0.347546 0.506741 0.033 Uiso 1 1 calc R . . . .
C34 C 0.48426(15) 0.22507(15) 0.33759(18) 0.0143(6) Uani 1 1 d . . . . .
C35 C 0.54244(17) 0.22908(17) 0.3705(2) 0.0199(7) Uani 1 1 d . . . . .
H35 H 0.549615 0.234765 0.423845 0.024 Uiso 1 1 calc R . . . .
C36 C 0.58959(18) 0.22458(18) 0.3236(2) 0.0263(8) Uani 1 1 d . . . . .
H36 H 0.629272 0.227295 0.345294 0.032 Uiso 1 1 calc R . . . .
C37 C 0.57947(18) 0.21624(18) 0.2461(2) 0.0272(8) Uani 1 1 d . . . . .
H37 H 0.612168 0.213479 0.214805 0.033 Uiso 1 1 calc R . . . .
C38 C 0.52165(18) 0.21191(17) 0.2140(2) 0.0230(8) Uani 1 1 d . . . . .
H38 H 0.514552 0.205868 0.160705 0.028 Uiso 1 1 calc R . . . .
C39 C 0.47404(17) 0.21638(17) 0.25955(19) 0.0191(7) Uani 1 1 d . . . . .
H39 H 0.434453 0.213511 0.237410 0.023 Uiso 1 1 calc R . . . .
O0AA O 0.000000 0.000000 0.5265(4) 0.0376(18) Uani 0.716(7) 3 d S T P A 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 Cl1 2.2850(9) . ?
Cu1 N1 1.947(3) . ?
Cu1 N2 1.953(3) 2 ?
Cu1 O1 1.9045(9) . ?
Cu1 Cl0A 2.750(4) . ?
Cu1 O1A 2.066(5) . ?
Cl2 C2 1.723(3) . ?
N1 N2 1.349(4) . ?
N1 C1 1.342(4) . ?
N2 C3 1.348(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(5) . ?
C2 C3 1.392(5) . ?
C3 H3 0.9500 . ?
O1A H1A 0.89(3) . ?
P1 N3 1.579(3) . ?
P1 C4 1.802(3) . ?
P1 C10 1.792(3) . ?
P1 C16 1.805(3) . ?
P2 N3 1.581(3) . ?
P2 C22 1.803(3) . ?
P2 C28 1.796(3) . ?
P2 C34 1.795(3) . ?
C4 C5 1.397(5) . ?
C4 C9 1.390(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(5) . ?
C10 C15 1.400(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(4) . ?
C16 C21 1.395(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.408(4) . ?
C22 C27 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(5) . ?
C28 C33 1.376(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.401(5) . ?
C34 C39 1.391(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(5) . ?
C39 H39 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cl0A 117.96(9) . . ?
N1 Cu1 Cl1 92.41(8) . . ?
N1 Cu1 N2 157.93(11) . 2 ?
N1 Cu1 Cl0A 98.73(8) . . ?
N1 Cu1 O1A 84.71(10) . . ?
N2 Cu1 Cl1 93.87(8) 2 . ?
N2 Cu1 Cl0A 96.94(8) 2 . ?
N2 Cu1 O1A 86.00(9) 2 . ?
O1 Cu1 Cl1 157.24(19) . . ?
O1 Cu1 N1 91.23(9) . . ?
O1 Cu1 N2 91.11(8) . 2 ?
O1A Cu1 Cl1 171.5(3) . . ?
O1A Cu1 Cl0A 70.5(3) . . ?
N2 N1 Cu1 119.5(2) . . ?
C1 N1 Cu1 131.7(2) . . ?
C1 N1 N2 108.7(3) . . ?
N1 N2 Cu1 119.3(2) . 3 ?
C3 N2 Cu1 131.2(2) . 3 ?
C3 N2 N1 108.7(3) . . ?
N1 C1 H1 125.7 . . ?
N1 C1 C2 108.6(3) . . ?
C2 C1 H1 125.7 . . ?
C1 C2 Cl2 126.7(3) . . ?
C1 C2 C3 106.0(3) . . ?
C3 C2 Cl2 127.2(3) . . ?
N2 C3 C2 107.9(3) . . ?
N2 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Cu1 O1 Cu1 118.41(8) . 3 ?
Cu1 O1 Cu1 118.41(8) . 2 ?
Cu1 O1 Cu1 118.41(8) 2 3 ?
Cu1 Cl0A Cu1 73.02(13) . 3 ?
Cu1 Cl0A Cu1 73.02(13) . 2 ?
Cu1 Cl0A Cu1 73.02(13) 3 2 ?
Cu1 O1A Cu1 104.7(4) 2 3 ?
Cu1 O1A Cu1 104.7(4) 3 . ?
Cu1 O1A Cu1 104.7(4) 2 . ?
Cu1 O1A H1A 113.9(3) 2 . ?
Cu1 O1A H1A 113.9(3) . . ?
Cu1 O1A H1A 113.9(3) 3 . ?
N3 P1 C4 106.74(15) . . ?
N3 P1 C10 113.56(15) . . ?
N3 P1 C16 112.54(15) . . ?
C4 P1 C16 107.64(14) . . ?
C10 P1 C4 108.62(15) . . ?
C10 P1 C16 107.54(15) . . ?
N3 P2 C22 115.11(14) . . ?
N3 P2 C28 110.62(15) . . ?
N3 P2 C34 108.30(15) . . ?
C28 P2 C22 106.63(14) . . ?
C34 P2 C22 109.30(15) . . ?
C34 P2 C28 106.53(14) . . ?
P1 N3 P2 136.62(18) . . ?
C5 C4 P1 119.4(3) . . ?
C9 C4 P1 120.5(3) . . ?
C9 C4 C5 119.9(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 119.7(3) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 P1 116.8(3) . . ?
C11 C10 C15 119.5(3) . . ?
C15 C10 P1 123.4(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C17 C16 P1 120.2(2) . . ?
C21 C16 P1 120.3(2) . . ?
C21 C16 C17 119.5(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C23 C22 P2 119.4(2) . . ?
C27 C22 P2 120.5(2) . . ?
C27 C22 C23 119.5(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C29 C28 P2 120.0(3) . . ?
C33 C28 P2 120.5(3) . . ?
C33 C28 C29 119.5(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 119.5(4) . . ?
C28 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 P2 117.1(3) . . ?
C39 C34 P2 122.5(2) . . ?
C39 C34 C35 120.2(3) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.7(3) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(3) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.1(3) . . ?
C38 C39 H39 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
_exptl_crystal_preparation       'Magnetic properties'
