# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_181225a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2129756'
loop_
_audit_author_name
_audit_author_address
'Bin Zhang'
;Zhengzhou University
China
;
_audit_update_record             
;
2022-02-11 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-02-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_formula_moiety         'C43 H32 Cu I N2 P2'
_chemical_formula_sum            'C43 H32 Cu I N2 P2'
_chemical_formula_weight         829.144
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   10.656(2)
_cell_length_b                   17.374(3)
_cell_length_c                   20.131(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3727.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9050
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      27.055
_cell_measurement_theta_min      2.465
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0728 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.8725.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       block
_exptl_crystal_F_000             1665.441
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.9979
_diffrn_reflns_Laue_measured_fraction_max 0.9941
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64211
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9936
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.16
_diffrn_ambient_temperature      291.15
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9941
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.993
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              22
_reflns_limit_k_min              -22
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                7488
_reflns_number_total             8546
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.3391
_refine_diff_density_min         -0.4509
_refine_diff_density_rms         0.0593
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.002(5)
_refine_ls_d_res_high            0.7687
_refine_ls_d_res_low             9.4182
_refine_ls_extinction_coef       0.00091(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0554
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.0554
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+0.4989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0498
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
;
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_refinement_flags_posn
I1 I 0.436025(14) 0.448236(9) 0.751094(8) 0.05073(5) Uani 1.000000 .
Cu1 Cu 0.61788(2) 0.454072(15) 0.670788(12) 0.03894(7) Uani 1.000000 .
P2 P 0.59221(6) 0.53018(3) 0.58130(3) 0.03834(14) Uani 1.000000 .
P1 P 0.81255(5) 0.41633(3) 0.70480(3) 0.03376(12) Uani 1.000000 .
N1 N 0.78336(16) 0.31461(9) 0.58065(8) 0.0342(4) Uani 1.000000 .
N2 N 0.58509(18) 0.35434(10) 0.56246(9) 0.0414(4) Uani 1.000000 .
C1 C 0.9395(2) 0.37528(11) 0.65283(10) 0.0359(4) Uani 1.000000 .
C2 C 1.0665(2) 0.38671(14) 0.66797(13) 0.0497(6) Uani 1.000000 .
H2 H 1.0879(2) 0.41790(14) 0.70377(13) 0.0596(7) Uiso 1.000000 R
C3 C 1.1605(2) 0.35284(17) 0.63107(14) 0.0608(7) Uani 1.000000 .
H3 H 1.2441(2) 0.36263(17) 0.64124(14) 0.0730(9) Uiso 1.000000 R
C4 C 1.1306(2) 0.30446(17) 0.57912(14) 0.0606(7) Uani 1.000000 .
H4 H 1.1942(2) 0.28109(17) 0.55471(14) 0.0727(8) Uiso 1.000000 R
C5 C 1.0066(2) 0.29062(14) 0.56323(12) 0.0494(6) Uani 1.000000 .
H5 H 0.9863(2) 0.25700(14) 0.52893(12) 0.0593(7) Uiso 1.000000 R
C6 C 0.91222(19) 0.32731(12) 0.59889(10) 0.0361(5) Uani 1.000000 .
C7 C 0.7052(2) 0.26266(12) 0.61321(11) 0.0370(5) Uani 1.000000 .
C8 C 0.7317(3) 0.19756(13) 0.65064(13) 0.0525(6) Uani 1.000000 .
H8 H 0.8135(3) 0.18019(13) 0.65670(13) 0.0630(8) Uiso 1.000000 R
C9 C 0.6312(3) 0.16021(14) 0.67819(14) 0.0602(7) Uani 1.000000 .
H9 H 0.6454(3) 0.11654(14) 0.70383(14) 0.0723(8) Uiso 1.000000 R
C10 C 0.5083(3) 0.18549(14) 0.66908(15) 0.0583(7) Uani 1.000000 .
H10 H 0.4428(3) 0.15908(14) 0.68939(15) 0.0699(8) Uiso 1.000000 R
C11 C 0.4823(2) 0.24920(14) 0.63033(13) 0.0517(6) Uani 1.000000 .
H11 H 0.4001(2) 0.26553(14) 0.62361(13) 0.0621(8) Uiso 1.000000 R
C12 C 0.5832(2) 0.28830(12) 0.60158(11) 0.0384(5) Uani 1.000000 .
C13 C 0.7043(2) 0.36862(11) 0.55192(10) 0.0336(5) Uani 1.000000 .
C14 C 0.7561(2) 0.43270(12) 0.51207(10) 0.0342(5) Uani 1.000000 .
C15 C 0.8482(2) 0.41681(13) 0.46432(11) 0.0427(5) Uani 1.000000 .
H15 H 0.8763(2) 0.36651(13) 0.45902(11) 0.0513(6) Uiso 1.000000 R
C16 C 0.8980(2) 0.47419(13) 0.42504(12) 0.0449(6) Uani 1.000000 .
H16 H 0.9576(2) 0.46236(13) 0.39286(12) 0.0539(7) Uiso 1.000000 R
C17 C 0.8590(2) 0.54923(15) 0.43367(11) 0.0459(5) Uani 1.000000 .
H17 H 0.8937(2) 0.58835(15) 0.40804(11) 0.0551(6) Uiso 1.000000 R
C18 C 0.7680(2) 0.56620(13) 0.48068(11) 0.0421(5) Uani 1.000000 .
H18 H 0.7422(2) 0.61695(13) 0.48609(11) 0.0505(6) Uiso 1.000000 R
C19 C 0.7143(2) 0.50899(12) 0.52000(11) 0.0348(5) Uani 1.000000 .
C20 C 0.4472(2) 0.52208(13) 0.53268(14) 0.0520(6) Uani 1.000000 .
C21 C 0.4473(3) 0.50862(19) 0.46492(16) 0.0727(9) Uani 1.000000 .
H21 H 0.5236(3) 0.50190(19) 0.44324(16) 0.0872(10) Uiso 1.000000 R
C22 C 0.3374(4) 0.5049(2) 0.4284(2) 0.1024(13) Uani 1.000000 .
H22 H 0.3387(4) 0.4962(2) 0.3829(2) 0.1229(16) Uiso 1.000000 R
C23 C 0.2265(4) 0.5143(3) 0.4621(3) 0.1253(19) Uani 1.000000 .
H23 H 0.1516(4) 0.5121(3) 0.4384(3) 0.150(2) Uiso 1.000000 R
C24 C 0.2220(3) 0.5268(3) 0.5286(3) 0.1226(19) Uani 1.000000 .
H24 H 0.1452(3) 0.5326(3) 0.5500(3) 0.147(2) Uiso 1.000000 R
C25 C 0.3345(3) 0.5309(2) 0.5650(2) 0.0937(13) Uani 1.000000 .
H25 H 0.3327(3) 0.5396(2) 0.6106(2) 0.1124(15) Uiso 1.000000 R
C26 C 0.6064(3) 0.63359(13) 0.59487(12) 0.0494(6) Uani 1.000000 .
C27 C 0.5557(3) 0.68733(14) 0.55151(13) 0.0658(8) Uani 1.000000 .
H27 H 0.5089(3) 0.67107(14) 0.51512(13) 0.0789(10) Uiso 1.000000 R
C28 C 0.5748(4) 0.76561(16) 0.56249(17) 0.0867(12) Uani 1.000000 .
H28 H 0.5435(4) 0.80147(16) 0.53246(17) 0.1040(15) Uiso 1.000000 R
C29 C 0.6387(4) 0.78963(18) 0.6168(2) 0.1024(15) Uani 1.000000 .
H29 H 0.6501(4) 0.84204(18) 0.6240(2) 0.1229(17) Uiso 1.000000 R
C30 C 0.6872(4) 0.73742(19) 0.6616(2) 0.1061(13) Uani 1.000000 .
H30 H 0.7313(4) 0.75432(19) 0.6988(2) 0.1273(16) Uiso 1.000000 R
C31 C 0.6692(4) 0.65874(16) 0.65047(17) 0.0801(10) Uani 1.000000 .
H31 H 0.7000(4) 0.62314(16) 0.68087(17) 0.0961(12) Uiso 1.000000 R
C32 C 0.8786(2) 0.50704(12) 0.73507(11) 0.0403(5) Uani 1.000000 .
C33 C 0.9510(3) 0.55376(17) 0.69560(16) 0.0751(9) Uani 1.000000 .
H33 H 0.9779(3) 0.53650(17) 0.65426(16) 0.0902(10) Uiso 1.000000 R
C34 C 0.9843(4) 0.62734(19) 0.7177(2) 0.1010(14) Uani 1.000000 .
H34 H 1.0330(4) 0.65890(19) 0.6907(2) 0.1211(16) Uiso 1.000000 R
C35 C 0.9459(3) 0.65336(18) 0.77845(19) 0.0789(9) Uani 1.000000 .
H35 H 0.9689(3) 0.70219(18) 0.79297(19) 0.0947(11) Uiso 1.000000 R
C36 C 0.8744(4) 0.60757(16) 0.81726(16) 0.0756(9) Uani 1.000000 .
H36 H 0.8474(4) 0.62522(16) 0.85845(16) 0.0908(11) Uiso 1.000000 R
C37 C 0.8411(3) 0.53438(13) 0.79609(13) 0.0551(7) Uani 1.000000 .
H37 H 0.7926(3) 0.50329(13) 0.82358(13) 0.0661(8) Uiso 1.000000 R
C38 C 0.8171(2) 0.35273(12) 0.77720(10) 0.0394(5) Uani 1.000000 .
C39 C 0.9203(3) 0.34796(15) 0.81893(12) 0.0544(6) Uani 1.000000 .
H39 H 0.9905(3) 0.37843(15) 0.81108(12) 0.0653(8) Uiso 1.000000 R
C40 C 0.9186(3) 0.29749(17) 0.87259(13) 0.0692(8) Uani 1.000000 .
H40 H 0.9876(3) 0.29444(17) 0.90078(13) 0.0831(10) Uiso 1.000000 R
C41 C 0.8161(4) 0.25256(16) 0.88386(14) 0.0687(9) Uani 1.000000 .
H41 H 0.8156(4) 0.21900(16) 0.91985(14) 0.0825(10) Uiso 1.000000 R
C42 C 0.7144(3) 0.25610(15) 0.84324(14) 0.0640(8) Uani 1.000000 .
H42 H 0.6453(3) 0.22483(15) 0.85140(14) 0.0769(9) Uiso 1.000000 R
C43 C 0.7136(2) 0.30659(13) 0.78925(12) 0.0470(6) Uani 1.000000 .
H43 H 0.6438(2) 0.30923(13) 0.76155(12) 0.0564(7) Uiso 1.000000 R


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
I1 Cu1 2.5258(4) . y
Cu1 P2 2.2514(7) . y
Cu1 P1 2.2808(7) . y
P2 C19 1.831(2) . ?
P2 C20 1.835(3) . ?
P2 C26 1.824(2) . ?
P1 C1 1.853(2) . ?
P1 C32 1.830(2) . ?
P1 C38 1.830(2) . ?
N1 C6 1.438(3) . ?
N1 C7 1.392(3) . ?
N1 C13 1.388(3) . ?
N2 C12 1.392(3) . ?
N2 C13 1.311(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.399(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(3) . ?
C7 C8 1.388(3) . ?
C7 C12 1.395(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.398(3) . ?
C13 C14 1.480(3) . ?
C14 C15 1.401(3) . ?
C14 C19 1.407(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(3) . ?
C20 C21 1.384(4) . ?
C20 C25 1.374(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.358(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.407(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.388(4) . ?
C26 C31 1.376(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.355(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.399(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(3) . ?
C32 C37 1.376(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.399(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.350(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.387(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.386(3) . ?
C38 C43 1.386(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.362(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.358(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.397(3) . ?
C43 H43 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
P2 Cu1 I1 116.265(18) . . y
P1 Cu1 I1 119.612(17) . . y
P1 Cu1 P2 121.31(2) . . y
C19 P2 Cu1 109.57(7) . . ?
C20 P2 Cu1 118.96(8) . . ?
C20 P2 C19 102.92(11) . . ?
C26 P2 Cu1 116.66(8) . . ?
C26 P2 C19 103.90(10) . . ?
C26 P2 C20 103.02(12) . . ?
C1 P1 Cu1 127.23(7) . . ?
C32 P1 Cu1 101.66(7) . . ?
C32 P1 C1 103.81(10) . . ?
C38 P1 Cu1 115.92(8) . . ?
C38 P1 C1 101.41(10) . . ?
C38 P1 C32 104.15(10) . . ?
C7 N1 C6 123.38(17) . . ?
C13 N1 C6 125.63(17) . . ?
C13 N1 C7 105.75(17) . . ?
C13 N2 C12 105.17(17) . . ?
C2 C1 P1 121.84(16) . . ?
C6 C1 P1 121.06(16) . . ?
C6 C1 C2 116.98(19) . . ?
H2 C2 C1 119.20(13) . . ?
C3 C2 C1 121.6(2) . . ?
C3 C2 H2 119.20(15) . . ?
H3 C3 C2 119.97(15) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.97(15) . . ?
H4 C4 C3 119.92(15) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.92(15) . . ?
H5 C5 C4 120.23(15) . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.23(14) . . ?
C1 C6 N1 119.19(18) . . ?
C5 C6 N1 119.23(19) . . ?
C5 C6 C1 121.6(2) . . ?
C8 C7 N1 131.5(2) . . ?
C12 C7 N1 105.76(18) . . ?
C12 C7 C8 122.8(2) . . ?
H8 C8 C7 121.73(15) . . ?
C9 C8 C7 116.5(2) . . ?
C9 C8 H8 121.73(16) . . ?
H9 C9 C8 118.92(16) . . ?
C10 C9 C8 122.2(2) . . ?
C10 C9 H9 118.92(15) . . ?
H10 C10 C9 119.48(15) . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.48(16) . . ?
H11 C11 C10 121.04(16) . . ?
C12 C11 C10 117.9(2) . . ?
C12 C11 H11 121.04(14) . . ?
C7 C12 N2 110.16(19) . . ?
C11 C12 N2 130.3(2) . . ?
C11 C12 C7 119.5(2) . . ?
N2 C13 N1 113.14(19) . . ?
C14 C13 N1 120.52(18) . . ?
C14 C13 N2 126.31(18) . . ?
C15 C14 C13 119.04(19) . . ?
C19 C14 C13 121.92(19) . . ?
C19 C14 C15 119.0(2) . . ?
H15 C15 C14 119.32(13) . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.32(13) . . ?
H16 C16 C15 120.15(13) . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.15(14) . . ?
H17 C17 C16 120.09(14) . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.09(14) . . ?
H18 C18 C17 119.22(14) . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 H18 119.22(13) . . ?
C14 C19 P2 119.41(16) . . ?
C18 C19 P2 122.10(17) . . ?
C18 C19 C14 118.5(2) . . ?
C21 C20 P2 122.5(2) . . ?
C25 C20 P2 118.3(2) . . ?
C25 C20 C21 119.1(3) . . ?
H21 C21 C20 118.99(18) . . ?
C22 C21 C20 122.0(3) . . ?
C22 C21 H21 119.0(2) . . ?
H22 C22 C21 121.3(2) . . ?
C23 C22 C21 117.5(4) . . ?
C23 C22 H22 121.3(3) . . ?
H23 C23 C22 118.8(3) . . ?
C24 C23 C22 122.4(4) . . ?
C24 C23 H23 118.8(3) . . ?
H24 C24 C23 120.3(3) . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.3(3) . . ?
C24 C25 C20 119.5(4) . . ?
H25 C25 C20 120.3(2) . . ?
H25 C25 C24 120.3(3) . . ?
C27 C26 P2 122.4(2) . . ?
C31 C26 P2 118.4(2) . . ?
C31 C26 C27 119.2(2) . . ?
H27 C27 C26 119.99(17) . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0(2) . . ?
H28 C28 C27 119.9(2) . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.92(19) . . ?
H29 C29 C28 119.54(19) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.5(2) . . ?
H30 C30 C29 120.5(2) . . ?
C31 C30 C29 119.1(4) . . ?
C31 C30 H30 120.5(2) . . ?
C30 C31 C26 120.5(3) . . ?
H31 C31 C26 119.73(16) . . ?
H31 C31 C30 119.7(2) . . ?
C33 C32 P1 122.17(19) . . ?
C37 C32 P1 118.87(17) . . ?
C37 C32 C33 118.4(2) . . ?
H33 C33 C32 120.03(15) . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0(2) . . ?
H34 C34 C33 119.7(2) . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.65(19) . . ?
H35 C35 C34 120.27(19) . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.27(18) . . ?
H36 C36 C35 119.78(18) . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36 119.78(18) . . ?
C36 C37 C32 121.1(3) . . ?
H37 C37 C32 119.46(13) . . ?
H37 C37 C36 119.46(18) . . ?
C39 C38 P1 122.69(19) . . ?
C43 C38 P1 117.88(18) . . ?
C43 C38 C39 119.4(2) . . ?
H39 C39 C38 120.07(15) . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.07(19) . . ?
H40 C40 C39 119.97(19) . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 119.97(18) . . ?
H41 C41 C40 119.56(18) . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.56(18) . . ?
H42 C42 C41 119.93(18) . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 119.93(17) . . ?
C42 C43 C38 119.6(2) . . ?
H43 C43 C38 120.19(14) . . ?
H43 C43 C42 120.19(17) . . ?

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
P2 C19 C14 C13 0.0(2) . . . . ?
P2 C19 C14 C15 179.02(16) . . . . ?
P2 C19 C18 C17 -178.97(18) . . . . ?
P2 C20 C21 C22 -178.1(3) . . . . ?
P2 C20 C25 C24 178.5(3) . . . . ?
P2 C26 C27 C28 -176.8(2) . . . . ?
P2 C26 C31 C30 177.3(3) . . . . ?
P1 C1 C2 C3 176.7(2) . . . . ?
P1 C1 C6 N1 4.79(19) . . . . ?
P1 C1 C6 C5 -174.11(18) . . . . ?
P1 C32 C33 C34 170.8(3) . . . . ?
P1 C32 C37 C36 -170.9(2) . . . . ?
P1 C38 C39 C40 -179.0(2) . . . . ?
P1 C38 C43 C42 178.70(17) . . . . ?
N1 C6 C1 C2 -179.1(2) . . . . ?
N1 C6 C5 C4 177.9(2) . . . . ?
N1 C7 C8 C9 177.7(3) . . . . ?
N1 C7 C12 N2 0.31(18) . . . . ?
N1 C7 C12 C11 -177.58(17) . . . . ?
N1 C13 N2 C12 1.38(18) . . . . ?
N1 C13 C14 C15 46.4(2) . . . . ?
N1 C13 C14 C19 -134.62(19) . . . . ?
N2 C12 C7 C8 -179.75(18) . . . . ?
N2 C12 C11 C10 -178.0(3) . . . . ?
N2 C13 C14 C15 -131.3(2) . . . . ?
N2 C13 C14 C19 47.7(3) . . . . ?
C1 C2 C3 C4 -2.1(3) . . . . ?
C1 C6 C5 C4 -3.2(3) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C7 C12 C11 C10 -0.6(3) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C13 C14 C15 C16 178.8(2) . . . . ?
C13 C14 C19 C18 179.9(2) . . . . ?
C14 C15 C16 C17 1.6(3) . . . . ?
C14 C19 C18 C17 1.2(2) . . . . ?
C15 C16 C17 C18 -1.5(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C20 C25 C24 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C26 C27 C28 C29 -2.5(4) . . . . ?
C26 C31 C30 C29 1.4(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C32 C37 C36 C35 -0.7(3) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C34 C35 C36 C37 0.7(4) . . . . ?
C38 C39 C40 C41 0.4(3) . . . . ?
C38 C43 C42 C41 0.3(3) . . . . ?
C39 C40 C41 C42 0.1(3) . . . . ?
C40 C41 C42 C43 -0.4(3) . . . . ?


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

data_mo_190614m_0m
_database_code_depnum_ccdc_archive 'CCDC 2129758'
loop_
_audit_author_name
_audit_author_address
'Bin Zhang'
;Zhengzhou University
China
;
_audit_update_record             
;
2022-02-11 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2021-09-23
_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         'C43 H32 Br Cu N2 P2'
_chemical_formula_sum            'C43 H32 Br Cu N2 P2'
_chemical_formula_weight         782.09
_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'
Br Br -0.2901 2.4595 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.6373(18)
_cell_length_b                   17.157(3)
_cell_length_c                   19.959(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3642.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9261
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.659
_cell_measurement_theta_min      2.473
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0873 before and 0.0704 after correction. The Ratio of minimum to maximum transmission is 0.9044. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51998
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.040
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6530
_reflns_number_total             8321
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 2428 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+0.1706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0657
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), 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),
 C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43)
;
_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
Br1 Br 0.45437(4) 0.44763(2) 0.75144(2) 0.06348(13) Uani 1 1 d . . . . .
Cu1 Cu 0.62262(4) 0.45368(2) 0.67601(2) 0.04142(11) Uani 1 1 d . . . . .
P1 P 0.81594(8) 0.41353(5) 0.70971(4) 0.03511(18) Uani 1 1 d . . . . .
P2 P 0.60055(8) 0.53163(5) 0.58655(4) 0.0399(2) Uani 1 1 d . . . . .
N1 N 0.5918(3) 0.35431(16) 0.56414(14) 0.0426(7) Uani 1 1 d . . . . .
N2 N 0.7897(2) 0.31374(14) 0.58286(12) 0.0347(6) Uani 1 1 d . . . . .
C1 C 0.4879(3) 0.2471(2) 0.6304(2) 0.0540(10) Uani 1 1 d . . . . .
H1 H 0.4059 0.2644 0.6237 0.065 Uiso 1 1 calc R . . . .
C2 C 0.5113(4) 0.1816(2) 0.6679(2) 0.0581(10) Uani 1 1 d . . . . .
H2 H 0.4446 0.1543 0.6868 0.070 Uiso 1 1 calc R . . . .
C3 C 0.6342(4) 0.1554(2) 0.6782(2) 0.0584(10) Uani 1 1 d . . . . .
H3 H 0.6479 0.1110 0.7038 0.070 Uiso 1 1 calc R . . . .
C4 C 0.7348(3) 0.19379(19) 0.65126(18) 0.0504(9) Uani 1 1 d . . . . .
H4 H 0.8164 0.1758 0.6574 0.060 Uiso 1 1 calc R . . . .
C5 C 0.7104(3) 0.26026(18) 0.61453(15) 0.0371(7) Uani 1 1 d . . . . .
C6 C 0.5887(3) 0.28713(18) 0.60256(16) 0.0403(8) Uani 1 1 d . . . . .
C7 C 0.7118(3) 0.36894(17) 0.55383(14) 0.0351(7) Uani 1 1 d . . . . .
C8 C 0.7638(3) 0.43421(18) 0.51524(15) 0.0360(7) Uani 1 1 d . . . . .
C9 C 0.8551(3) 0.4188(2) 0.46667(15) 0.0416(8) Uani 1 1 d . . . . .
H9 H 0.8834 0.3680 0.4607 0.050 Uiso 1 1 calc R . . . .
C10 C 0.9038(3) 0.4774(2) 0.42754(16) 0.0454(9) Uani 1 1 d . . . . .
H10 H 0.9631 0.4659 0.3948 0.055 Uiso 1 1 calc R . . . .
C11 C 0.8647(3) 0.5529(2) 0.43690(16) 0.0469(8) Uani 1 1 d . . . . .
H11 H 0.8986 0.5928 0.4110 0.056 Uiso 1 1 calc R . . . .
C12 C 0.7750(3) 0.56930(19) 0.48491(16) 0.0426(8) Uani 1 1 d . . . . .
H12 H 0.7497 0.6207 0.4911 0.051 Uiso 1 1 calc R . . . .
C13 C 0.7216(3) 0.51113(19) 0.52417(15) 0.0362(7) Uani 1 1 d . . . . .
C14 C 0.4552(3) 0.5245(2) 0.5379(2) 0.0524(9) Uani 1 1 d . . . . .
C15 C 0.4540(4) 0.5137(3) 0.4697(2) 0.0772(13) Uani 1 1 d . . . . .
H15 H 0.5295 0.5090 0.4466 0.093 Uiso 1 1 calc R . . . .
C16 C 0.3417(6) 0.5098(3) 0.4350(3) 0.108(2) Uani 1 1 d . . . . .
H16 H 0.3417 0.5027 0.3888 0.130 Uiso 1 1 calc R . . . .
C17 C 0.2315(6) 0.5165(4) 0.4688(4) 0.123(3) Uani 1 1 d . . . . .
H17 H 0.1560 0.5147 0.4453 0.147 Uiso 1 1 calc R . . . .
C18 C 0.2297(5) 0.5260(4) 0.5370(4) 0.113(2) Uani 1 1 d . . . . .
H18 H 0.1537 0.5294 0.5598 0.136 Uiso 1 1 calc R . . . .
C19 C 0.3431(4) 0.5306(3) 0.5717(3) 0.0869(16) Uani 1 1 d . . . . .
H19 H 0.3429 0.5377 0.6179 0.104 Uiso 1 1 calc R . . . .
C20 C 0.6150(4) 0.63625(19) 0.60182(17) 0.0492(9) Uani 1 1 d . . . . .
C21 C 0.5694(4) 0.6912(2) 0.5577(2) 0.0674(12) Uani 1 1 d . . . . .
H21 H 0.5264 0.6757 0.5194 0.081 Uiso 1 1 calc R . . . .
C22 C 0.5880(5) 0.7701(2) 0.5709(3) 0.0852(17) Uani 1 1 d . . . . .
H22 H 0.5614 0.8071 0.5399 0.102 Uiso 1 1 calc R . . . .
C23 C 0.6438(6) 0.7933(3) 0.6276(3) 0.0944(18) Uani 1 1 d . . . . .
H23 H 0.6538 0.8463 0.6360 0.113 Uiso 1 1 calc R . . . .
C24 C 0.6866(6) 0.7399(3) 0.6737(3) 0.0985(17) Uani 1 1 d . . . . .
H24 H 0.7254 0.7564 0.7130 0.118 Uiso 1 1 calc R . . . .
C25 C 0.6707(5) 0.6600(2) 0.6605(2) 0.0720(12) Uani 1 1 d . . . . .
H25 H 0.6979 0.6233 0.6915 0.086 Uiso 1 1 calc R . . . .
C26 C 0.8805(3) 0.50492(17) 0.74077(16) 0.0400(7) Uani 1 1 d . . . . .
C27 C 0.9512(4) 0.5534(2) 0.7017(2) 0.0695(11) Uani 1 1 d . . . . .
H27 H 0.9775 0.5370 0.6596 0.083 Uiso 1 1 calc R . . . .
C28 C 0.9841(5) 0.6274(3) 0.7246(3) 0.0899(17) Uani 1 1 d . . . . .
H28 H 1.0340 0.6594 0.6981 0.108 Uiso 1 1 calc R . . . .
C29 C 0.9443(4) 0.6532(2) 0.7849(2) 0.0694(12) Uani 1 1 d . . . . .
H29 H 0.9645 0.7032 0.7993 0.083 Uiso 1 1 calc R . . . .
C30 C 0.8748(4) 0.6057(2) 0.8241(2) 0.0700(11) Uani 1 1 d . . . . .
H30 H 0.8484 0.6229 0.8660 0.084 Uiso 1 1 calc R . . . .
C31 C 0.8427(4) 0.5323(2) 0.80301(18) 0.0546(10) Uani 1 1 d . . . . .
H31 H 0.7949 0.5004 0.8308 0.066 Uiso 1 1 calc R . . . .
C32 C 0.9436(3) 0.37317(18) 0.65738(14) 0.0355(7) Uani 1 1 d . . . . .
C33 C 0.9181(3) 0.32648(18) 0.60185(15) 0.0360(7) Uani 1 1 d . . . . .
C34 C 1.0124(3) 0.2914(2) 0.56545(18) 0.0498(9) Uani 1 1 d . . . . .
H34 H 0.9927 0.2586 0.5299 0.060 Uiso 1 1 calc R . . . .
C35 C 1.1366(3) 0.3052(2) 0.5822(2) 0.0585(10) Uani 1 1 d . . . . .
H35 H 1.2007 0.2824 0.5573 0.070 Uiso 1 1 calc R . . . .
C36 C 1.1654(3) 0.3528(2) 0.6357(2) 0.0569(10) Uani 1 1 d . . . . .
H36 H 1.2489 0.3629 0.6464 0.068 Uiso 1 1 calc R . . . .
C37 C 1.0702(3) 0.3855(2) 0.67362(18) 0.0468(8) Uani 1 1 d . . . . .
H37 H 1.0906 0.4161 0.7105 0.056 Uiso 1 1 calc R . . . .
C38 C 0.8197(3) 0.34831(18) 0.78182(15) 0.0404(8) Uani 1 1 d . . . . .
C39 C 0.7143(3) 0.30271(19) 0.79357(17) 0.0487(9) Uani 1 1 d . . . . .
H39 H 0.6442 0.3066 0.7659 0.058 Uiso 1 1 calc R . . . .
C40 C 0.7148(5) 0.2510(2) 0.8475(2) 0.0656(12) Uani 1 1 d . . . . .
H40 H 0.6445 0.2201 0.8556 0.079 Uiso 1 1 calc R . . . .
C41 C 0.8154(5) 0.2451(2) 0.8878(2) 0.0690(12) Uani 1 1 d . . . . .
H41 H 0.8141 0.2102 0.9234 0.083 Uiso 1 1 calc R . . . .
C42 C 0.9198(5) 0.2899(3) 0.87718(19) 0.0688(12) Uani 1 1 d . . . . .
H42 H 0.9887 0.2858 0.9057 0.083 Uiso 1 1 calc R . . . .
C43 C 0.9225(4) 0.3417(2) 0.82361(17) 0.0547(9) Uani 1 1 d . . . . .
H43 H 0.9937 0.3719 0.8159 0.066 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
Br1 Cu1 2.3410(6) . ?
Cu1 P1 2.2706(10) . ?
Cu1 P2 2.2432(9) . ?
P1 C26 1.821(3) . ?
P1 C32 1.848(3) . ?
P1 C38 1.824(3) . ?
P2 C13 1.825(3) . ?
P2 C14 1.830(4) . ?
P2 C20 1.827(3) . ?
N1 C6 1.385(4) . ?
N1 C7 1.317(4) . ?
N2 C5 1.397(4) . ?
N2 C7 1.385(4) . ?
N2 C33 1.435(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(5) . ?
C1 C6 1.390(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 C6 1.394(5) . ?
C7 C8 1.468(4) . ?
C8 C9 1.398(4) . ?
C8 C13 1.405(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(5) . ?
C14 C15 1.374(6) . ?
C14 C19 1.374(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.357(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(5) . ?
C20 C25 1.374(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.339(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.406(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(5) . ?
C26 C31 1.387(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.350(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.350(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.371(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.394(4) . ?
C32 C37 1.401(5) . ?
C33 C34 1.377(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.387(5) . ?
C38 C43 1.381(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.394(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.344(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.367(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.390(5) . ?
C43 H43 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
P1 Cu1 Br1 119.24(3) . . ?
P2 Cu1 Br1 117.28(3) . . ?
P2 Cu1 P1 120.76(3) . . ?
C26 P1 Cu1 100.43(11) . . ?
C26 P1 C32 103.78(15) . . ?
C26 P1 C38 104.57(15) . . ?
C32 P1 Cu1 127.72(10) . . ?
C38 P1 Cu1 116.08(12) . . ?
C38 P1 C32 101.55(14) . . ?
C13 P2 Cu1 110.75(10) . . ?
C13 P2 C14 102.78(16) . . ?
C13 P2 C20 104.10(15) . . ?
C14 P2 Cu1 118.11(12) . . ?
C20 P2 Cu1 116.37(12) . . ?
C20 P2 C14 103.00(17) . . ?
C7 N1 C6 105.5(3) . . ?
C5 N2 C33 123.7(3) . . ?
C7 N2 C5 106.1(3) . . ?
C7 N2 C33 125.2(3) . . ?
C2 C1 H1 120.6 . . ?
C2 C1 C6 118.8(3) . . ?
C6 C1 H1 120.6 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.4(3) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 N2 132.0(3) . . ?
C4 C5 C6 122.6(3) . . ?
C6 C5 N2 105.4(3) . . ?
N1 C6 C1 130.6(3) . . ?
N1 C6 C5 110.4(3) . . ?
C1 C6 C5 119.0(3) . . ?
N1 C7 N2 112.6(3) . . ?
N1 C7 C8 126.4(3) . . ?
N2 C7 C8 121.0(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C13 119.2(3) . . ?
C13 C8 C7 122.0(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C8 C13 P2 119.5(2) . . ?
C12 C13 P2 122.3(2) . . ?
C12 C13 C8 118.2(3) . . ?
C15 C14 P2 122.9(3) . . ?
C19 C14 P2 117.8(3) . . ?
C19 C14 C15 119.3(4) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(6) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(6) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(5) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 120.1(5) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 P2 122.4(3) . . ?
C25 C20 P2 118.0(3) . . ?
C25 C20 C21 119.5(3) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 118.9(5) . . ?
C25 C24 H24 120.5 . . ?
C20 C25 C24 120.1(4) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 P1 122.5(3) . . ?
C27 C26 C31 117.7(3) . . ?
C31 C26 P1 119.1(2) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.3(4) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(4) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.9(4) . . ?
C30 C31 H31 119.6 . . ?
C33 C32 P1 121.5(2) . . ?
C33 C32 C37 117.2(3) . . ?
C37 C32 P1 121.3(2) . . ?
C32 C33 N2 118.9(3) . . ?
C34 C33 N2 119.2(3) . . ?
C34 C33 C32 122.0(3) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 119.4 . . ?
C36 C37 C32 121.1(3) . . ?
C36 C37 H37 119.4 . . ?
C39 C38 P1 117.5(3) . . ?
C43 C38 P1 123.0(3) . . ?
C43 C38 C39 119.5(3) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.1(4) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.9(4) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(4) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(4) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 C42 120.0(4) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?

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

data_mo_190702l_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2129759'
loop_
_audit_author_name
_audit_author_address
'Bin Zhang'
;Zhengzhou University
China
;
_audit_update_record             
;
2022-02-11 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-02-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C43 H32 Cl Cu N2 P2), 0.75[C2H3N]'
_chemical_formula_sum            'C44.50 H34.25 Cl Cu N2.75 P2'
_chemical_formula_weight         768.42
_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'
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'
H H 0.0000 0.0000 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.975(4)
_cell_length_b                   11.948(2)
_cell_length_c                   17.490(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.44
_cell_angle_gamma                90
_cell_volume                     3638.0(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.907
_cell_measurement_theta_min      2.336
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1034 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.9022.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1586
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55089
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4196
_reflns_number_total             7417
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         7417
_refine_ls_number_restraints     937
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      0.977
_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)+(0.0644P)²+1.2406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1328
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cu1-P1 \\sim Cu1A-P1A
 with sigma of 0.02
 C19-C26 \\sim C19A-C26A
 with sigma of 0.04
 Cu1-P2 \\sim Cu1A-P2A
 with sigma of 0.02
 C13-C17 \\sim C13A-C17A
 with sigma of 0.04
 P2-C1 \\sim P2A-C1A
 with sigma of 0.02
 P2-C7 \\sim P2A-C7A
 with sigma of 0.02
 P2-C13 \\sim P2A-C13A
 with sigma of 0.02
 Cu1-Cl1 \\sim Cu1A-Cl1A
 with sigma of 0.02
 P1-C32 \\sim P1A-C32A
 with sigma of 0.02
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 N1-C19 \\sim N1A-C19A
 with sigma of 0.02
 N1-C20 \\sim N1A-C20A
 with sigma of 0.02
 C40-C43 \\sim C40A-C43A
 with sigma of 0.04
 N2-C19 \\sim N2A-C19A
 with sigma of 0.02
 N2-C25 \\sim N2A-C25A
 with sigma of 0.02
 N2-C26 \\sim N2A-C26A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C1-C6 \\sim C1A-C6A
 with sigma of 0.02
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 P1-C31 \\sim P1A-C31A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C14-C18 \\sim C14A-C18A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C32-C36 \\sim C32A-C36A
 with sigma of 0.04
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C7-C12 \\sim C7A-C12A
 with sigma of 0.02
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-C18 \\sim C13A-C18A
 with sigma of 0.02
 C38-C41 \\sim C38A-C41A
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C20-C25 \\sim C20A-C25A
 with sigma of 0.02
 C21-C25 \\sim C21A-C25A
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C26-C30 \\sim C26A-C30A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.04
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C32-C38 \\sim C32A-C38A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C26-C31 \\sim C26A-C31A
 with sigma of 0.02
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C39-C43 \\sim C39A-C43A
 with sigma of 0.04
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C32-C37 \\sim C32A-C37A
 with sigma of 0.02
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C38-C43 \\sim C38A-C43A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C7-C13 \\sim C7A-C13A
 with sigma of 0.04
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C13-C19 \\sim C13A-C19A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C19-C25 \\sim C19A-C25A
 with sigma of 0.04
 C20-C24 \\sim C20A-C24A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C25-C26 \\sim C25A-C26A
 with sigma of 0.04
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C27-C31 \\sim C27A-C31A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C31-C38 \\sim C31A-C38A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 Cu1-C1 \\sim Cu1A-C1A
 with sigma of 0.04
 C33-C37 \\sim C33A-C37A
 with sigma of 0.04
 Cu1-C7 \\sim Cu1A-C7A
 with sigma of 0.04
 Cu1-C13 \\sim Cu1A-C13A
 with sigma of 0.04
 Cu1-C31 \\sim Cu1A-C31A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 Cu1-C32 \\sim Cu1A-C32A
 with sigma of 0.04
 Cu1-C38 \\sim Cu1A-C38A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C38-C42 \\sim C38A-C42A
 with sigma of 0.04
 Cl1-P2 \\sim Cl1A-P2A
 with sigma of 0.04
 Cl1-P1 \\sim Cl1A-P1A
 with sigma of 0.04
 P2-P1 \\sim P2A-P1A
 with sigma of 0.04
 P2-C2 \\sim P2A-C2A
 with sigma of 0.04
 P2-C6 \\sim P2A-C6A
 with sigma of 0.04
 P2-C8 \\sim P2A-C8A
 with sigma of 0.04
 C39-C42 \\sim C39A-C42A
 with sigma of 0.04
 P2-C12 \\sim P2A-C12A
 with sigma of 0.04
 P2-C14 \\sim P2A-C14A
 with sigma of 0.04
 P2-C18 \\sim P2A-C18A
 with sigma of 0.04
 P1-C26 \\sim P1A-C26A
 with sigma of 0.04
 P1-C30 \\sim P1A-C30A
 with sigma of 0.04
 P1-C33 \\sim P1A-C33A
 with sigma of 0.04
 P1-C37 \\sim P1A-C37A
 with sigma of 0.04
 P1-C38 \\sim P1A-C38A
 with sigma of 0.04
 P1-C39 \\sim P1A-C39A
 with sigma of 0.04
 P1-C40 \\sim P1A-C40A
 with sigma of 0.04
 P1-C43 \\sim P1A-C43A
 with sigma of 0.04
 C41-C42 \\sim C41A-C42A
 with sigma of 0.04
 N1-N2 \\sim N1A-N2A
 with sigma of 0.04
 C41-C43 \\sim C41A-C43A
 with sigma of 0.04
 N1-C18 \\sim N1A-C18A
 with sigma of 0.04
 N1-C21 \\sim N1A-C21A
 with sigma of 0.04
 N1-C25 \\sim N1A-C25A
 with sigma of 0.04
 N2-C18 \\sim N2A-C18A
 with sigma of 0.04
 N2-C20 \\sim N2A-C20A
 with sigma of 0.04
 N2-C24 \\sim N2A-C24A
 with sigma of 0.04
 N2-C27 \\sim N2A-C27A
 with sigma of 0.04
 N2-C31 \\sim N2A-C31A
 with sigma of 0.04
 C42-C43 \\sim C42A-C43A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C5 \\sim C1A-C5A
 with sigma of 0.04
 C1-C7 \\sim C1A-C7A
 with sigma of 0.04
 C1-C13 \\sim C1A-C13A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 C7-C11 \\sim C7A-C11A
 with sigma of 0.04
2. Rigid body (RIGU) restrains
 P2A, Cu1A, C1A, C7A, C13A, Cl1A, P1A, C2A, C6A, C8A, C12A, C14A, C18A, C31A,
 C32A, C38A, C3A, C5A, C9A, C11A, C15A, C17A, C19A, C26A, C30A, C33A, C37A,
 C39A, C43A, C4A, C10A, C16A, N2A, N1A, C27A, C29A, C34A, C36A, C40A, C42A,
 C25A, C20A, C28A, C35A, C41A, C24A, C21A, C23A, C22A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, Cu1, Cl1, P2, P1, C1, C7, C13, C31, C32, C38, C2, C6, C8, C12, C14, C18,
 C26, C30, C33, C37, C39, C43, C3, C5, C9, C15, C17, C19, C27, N2, C29, C34,
 C36, C40, C42, C4, C10, C16, N1, C28, C25, C35, C41, C20, C24, C21, C23, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(P2A)=Sof(Cu1A)=Sof(Cl1A)=Sof(P1A)=Sof(C1A)=Sof(C7A)=Sof(C13A)=Sof(C31A)=
 Sof(C32A)=Sof(C38A)=Sof(C2A)=Sof(H2A)=Sof(C6A)=Sof(H6A)=Sof(C8A)=Sof(H8A)=
 Sof(C12A)=Sof(H12A)=Sof(C14A)=Sof(H14A)=Sof(C18A)=Sof(C26A)=Sof(C30A)=
 Sof(H30A)=Sof(C33A)=Sof(H33A)=Sof(C37A)=Sof(H37A)=Sof(C39A)=Sof(H39A)=
 Sof(C43A)=Sof(H43A)=Sof(C40A)=Sof(H40A)=Sof(C3A)=Sof(H3A)=Sof(C5A)=Sof(H5A)=
 Sof(C9A)=Sof(H9A)=Sof(C11A)=Sof(H11A)=Sof(C15A)=Sof(H15A)=Sof(C17A)=Sof(H17A)=
 Sof(C19A)=Sof(N2A)=Sof(C27A)=Sof(H27A)=Sof(C29A)=Sof(H29A)=Sof(C34A)=Sof(H34A)=
 Sof(C36A)=Sof(H36A)=Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(H41A)=Sof(C4A)=Sof(H4A)=
 Sof(C10A)=Sof(H10A)=Sof(C16A)=Sof(H16A)=Sof(N1A)=Sof(C25A)=Sof(C28A)=Sof(H28A)=
 Sof(C35A)=Sof(H35A)=Sof(C20A)=Sof(C24A)=Sof(H24A)=Sof(C21A)=Sof(H21A)=
 Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=1-FVAR(1)
 Sof(Cu1)=Sof(Cl1)=Sof(P2)=Sof(P1)=Sof(N1)=Sof(N2)=Sof(C1)=Sof(C2)=Sof(H2)=
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=
 Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12)=Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(H17)=Sof(C18)=Sof(C19)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=
 Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(C27)=
 Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=
 Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=
 Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23),
  C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
  C2A(H2A), C6A(H6A), C8A(H8A), C12A(H12A), C14A(H14A), C30A(H30A), C33A(H33A),
 C37A(H37A), C39A(H39A), C43A(H43A), C40A(H40A), C3A(H3A), C5A(H5A), C9A(H9A),
 C11A(H11A), C15A(H15A), C17A(H17A), C27A(H27A), C29A(H29A), C34A(H34A),
 C36A(H36A), C42A(H42A), C41A(H41A), C4A(H4A), C10A(H10A), C16A(H16A),
 C28A(H28A), C35A(H35A), C24A(H24A), C21A(H21A), C23A(H23A), C22A(H22A)
;
_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
Cu1 Cu 0.2154(2) 0.6291(5) 0.7088(2) 0.0438(6) Uani 0.497(11) 1 d D . P A 1
Cl1 Cl 0.1411(4) 0.5874(7) 0.7745(4) 0.0763(14) Uani 0.497(11) 1 d D . P A 1
P2 P 0.3074(3) 0.5010(5) 0.7255(4) 0.0435(10) Uani 0.497(11) 1 d D . P A 1
P1 P 0.1804(3) 0.7662(5) 0.6135(3) 0.0410(9) Uani 0.497(11) 1 d D . P A 1
N1 N 0.3988(7) 0.7232(8) 0.8507(5) 0.0412(18) Uani 0.497(11) 1 d D . P A 1
N2 N 0.3460(6) 0.8241(7) 0.7347(5) 0.0362(17) Uani 0.497(11) 1 d D . P A 1
C1 C 0.3472(7) 0.4285(10) 0.8254(6) 0.050(3) Uani 0.497(11) 1 d D . P A 1
C2 C 0.4248(10) 0.423(4) 0.8776(17) 0.068(4) Uani 0.497(11) 1 d D . P A 1
H2 H 0.460168 0.461914 0.863346 0.082 Uiso 0.497(11) 1 calc R U P A 1
C3 C 0.4507(9) 0.360(2) 0.9508(12) 0.074(4) Uani 0.497(11) 1 d D . P A 1
H3 H 0.502714 0.357084 0.985085 0.089 Uiso 0.497(11) 1 calc R U P A 1
C4 C 0.3983(8) 0.3019(17) 0.9718(9) 0.083(4) Uani 0.497(11) 1 d D . P A 1
H4 H 0.414705 0.261315 1.021178 0.100 Uiso 0.497(11) 1 calc R U P A 1
C5 C 0.3223(8) 0.3040(12) 0.9199(8) 0.078(3) Uani 0.497(11) 1 d D . P A 1
H5 H 0.287213 0.263817 0.933987 0.094 Uiso 0.497(11) 1 calc R U P A 1
C6 C 0.2969(7) 0.3651(13) 0.8469(8) 0.070(3) Uani 0.497(11) 1 d D . P A 1
H6 H 0.245115 0.363585 0.811527 0.085 Uiso 0.497(11) 1 calc R U P A 1
C7 C 0.2672(6) 0.3855(8) 0.6521(7) 0.044(2) Uani 0.497(11) 1 d D . P A 1
C8 C 0.2921(8) 0.2770(10) 0.6674(7) 0.061(3) Uani 0.497(11) 1 d D . P A 1
H8 H 0.329676 0.257645 0.719064 0.074 Uiso 0.497(11) 1 calc R U P A 1
C9 C 0.2622(10) 0.1968(10) 0.6072(9) 0.075(3) Uani 0.497(11) 1 d D . P A 1
H9 H 0.279365 0.123284 0.618577 0.090 Uiso 0.497(11) 1 calc R U P A 1
C10 C 0.2071(10) 0.2234(10) 0.5301(8) 0.073(3) Uani 0.497(11) 1 d D . P A 1
H10 H 0.187579 0.168642 0.489328 0.088 Uiso 0.497(11) 1 calc R U P A 1
C11 C 0.1811(8) 0.3313(10) 0.5141(7) 0.073(3) Uani 0.497(11) 1 d D . P A 1
H11 H 0.143394 0.349925 0.462351 0.088 Uiso 0.497(11) 1 calc R U P A 1
C12 C 0.2106(8) 0.4115(10) 0.5738(6) 0.058(3) Uani 0.497(11) 1 d D . P A 1
H12 H 0.192799 0.484646 0.562363 0.070 Uiso 0.497(11) 1 calc R U P A 1
C13 C 0.3909(6) 0.5453(8) 0.7053(7) 0.0361(18) Uani 0.497(11) 1 d D . P A 1
C14 C 0.4254(7) 0.4770(8) 0.6656(9) 0.042(2) Uani 0.497(11) 1 d D . P A 1
H14 H 0.407904 0.403941 0.652210 0.051 Uiso 0.497(11) 1 calc R U P A 1
C15 C 0.4851(7) 0.5146(9) 0.6452(8) 0.043(2) Uani 0.497(11) 1 d D . P A 1
H15 H 0.505579 0.468838 0.616157 0.051 Uiso 0.497(11) 1 calc R U P A 1
C16 C 0.5130(7) 0.6200(8) 0.6686(8) 0.044(2) Uani 0.497(11) 1 d D . P A 1
H16 H 0.553912 0.645810 0.656908 0.053 Uiso 0.497(11) 1 calc R U P A 1
C17 C 0.4808(7) 0.6886(9) 0.7097(10) 0.046(2) Uani 0.497(11) 1 d D . P A 1
H17 H 0.500976 0.759773 0.725974 0.056 Uiso 0.497(11) 1 calc R U P A 1
C18 C 0.4192(6) 0.6539(8) 0.7273(7) 0.0363(18) Uani 0.497(11) 1 d D . P A 1
C19 C 0.3871(6) 0.7299(8) 0.7714(6) 0.0347(17) Uani 0.497(11) 1 d D . P A 1
C20 C 0.3637(7) 0.8169(8) 0.8661(5) 0.039(2) Uani 0.497(11) 1 d D . P A 1
C21 C 0.3600(8) 0.8549(10) 0.9411(6) 0.052(3) Uani 0.497(11) 1 d D . P A 1
H21 H 0.381226 0.814008 0.990238 0.063 Uiso 0.497(11) 1 calc R U P A 1
C22 C 0.3241(8) 0.9540(9) 0.9376(7) 0.058(3) Uani 0.497(11) 1 d D . P A 1
H22 H 0.322758 0.982367 0.986508 0.070 Uiso 0.497(11) 1 calc R U P A 1
C23 C 0.2896(10) 1.0148(11) 0.8656(7) 0.063(3) Uani 0.497(11) 1 d D . P A 1
H23 H 0.263507 1.080379 0.866529 0.075 Uiso 0.497(11) 1 calc R U P A 1
C24 C 0.2928(8) 0.9807(9) 0.7931(7) 0.054(3) Uani 0.497(11) 1 d D . P A 1
H24 H 0.271001 1.022607 0.744491 0.065 Uiso 0.497(11) 1 calc R U P A 1
C25 C 0.3298(7) 0.8817(8) 0.7948(5) 0.0339(18) Uani 0.497(11) 1 d D . P A 1
C26 C 0.3264(5) 0.8631(9) 0.6505(5) 0.036(2) Uani 0.497(11) 1 d D . P A 1
C27 C 0.3794(6) 0.9241(11) 0.6342(7) 0.045(3) Uani 0.497(11) 1 d D . P A 1
H27 H 0.426934 0.938468 0.676793 0.054 Uiso 0.497(11) 1 calc R U P A 1
C28 C 0.3637(8) 0.9644(13) 0.5561(7) 0.055(3) Uani 0.497(11) 1 d D . P A 1
H28 H 0.400230 1.005944 0.545401 0.066 Uiso 0.497(11) 1 calc R U P A 1
C29 C 0.2943(7) 0.9430(12) 0.4945(7) 0.057(3) Uani 0.497(11) 1 d D . P A 1
H29 H 0.284079 0.969211 0.441092 0.068 Uiso 0.497(11) 1 calc R U P A 1
C30 C 0.2389(7) 0.8844(11) 0.5084(6) 0.050(3) Uani 0.497(11) 1 d D . P A 1
H30 H 0.191433 0.872445 0.464863 0.060 Uiso 0.497(11) 1 calc R U P A 1
C31 C 0.2533(5) 0.8417(10) 0.5886(6) 0.039(2) Uani 0.497(11) 1 d D . P A 1
C32 C 0.1199(5) 0.7000(9) 0.5155(6) 0.040(2) Uani 0.497(11) 1 d D . P A 1
C33 C 0.1468(6) 0.6566(10) 0.4582(7) 0.060(3) Uani 0.497(11) 1 d D . P A 1
H33 H 0.196819 0.671726 0.464420 0.072 Uiso 0.497(11) 1 calc R U P A 1
C34 C 0.1003(7) 0.5916(18) 0.3927(10) 0.081(4) Uani 0.497(11) 1 d D . P A 1
H34 H 0.120192 0.559581 0.357105 0.097 Uiso 0.497(11) 1 calc R U P A 1
C35 C 0.0249(7) 0.5735(13) 0.3792(9) 0.070(3) Uani 0.497(11) 1 d D . P A 1
H35 H -0.007596 0.533557 0.332964 0.083 Uiso 0.497(11) 1 calc R U P A 1
C36 C -0.0010(7) 0.6160(13) 0.4360(9) 0.071(3) Uani 0.497(11) 1 d D . P A 1
H36 H -0.051740 0.603227 0.428330 0.085 Uiso 0.497(11) 1 calc R U P A 1
C37 C 0.0450(6) 0.6765(14) 0.5034(8) 0.053(3) Uani 0.497(11) 1 d D . P A 1
H37 H 0.025850 0.702077 0.541560 0.063 Uiso 0.497(11) 1 calc R U P A 1
C38 C 0.1197(6) 0.8766(9) 0.6239(7) 0.053(2) Uani 0.497(11) 1 d D . P A 1
C39 C 0.1151(7) 0.9789(9) 0.5869(10) 0.082(3) Uani 0.497(11) 1 d D . P A 1
H39 H 0.145024 0.993207 0.556823 0.098 Uiso 0.497(11) 1 calc R U P A 1
C40 C 0.0665(8) 1.0614(11) 0.5936(11) 0.112(4) Uani 0.497(11) 1 d D . P A 1
H40 H 0.065755 1.131733 0.570416 0.134 Uiso 0.497(11) 1 calc R U P A 1
C41 C 0.0207(7) 1.0397(11) 0.6336(8) 0.099(3) Uani 0.497(11) 1 d D . P A 1
H41 H -0.011998 1.095341 0.637355 0.118 Uiso 0.497(11) 1 calc R U P A 1
C42 C 0.0209(8) 0.9377(12) 0.6690(9) 0.096(4) Uani 0.497(11) 1 d D . P A 1
H42 H -0.012945 0.922691 0.694189 0.115 Uiso 0.497(11) 1 calc R U P A 1
C43 C 0.0732(7) 0.8560(10) 0.6667(8) 0.075(3) Uani 0.497(11) 1 d D . P A 1
H43 H 0.076672 0.788031 0.693937 0.090 Uiso 0.497(11) 1 calc R U P A 1
P2A P 0.3094(3) 0.4612(6) 0.7280(4) 0.0430(10) Uani 0.503(11) 1 d D . P A 2
Cu1A Cu 0.2173(2) 0.5890(5) 0.7122(2) 0.0440(7) Uani 0.503(11) 1 d D . P A 2
Cl1A Cl 0.1495(3) 0.5445(6) 0.7862(3) 0.0680(13) Uani 0.503(11) 1 d D . P A 2
P1A P 0.1766(3) 0.7229(6) 0.6152(3) 0.0468(11) Uani 0.503(11) 1 d D . P A 2
C1A C 0.3571(5) 0.3897(10) 0.8279(6) 0.043(2) Uani 0.503(11) 1 d D . P A 2
C7A C 0.2688(6) 0.3448(9) 0.6560(6) 0.048(2) Uani 0.503(11) 1 d D . P A 2
C13A C 0.3900(5) 0.5070(8) 0.7019(7) 0.0381(19) Uani 0.503(11) 1 d D . P A 2
C31A C 0.2450(5) 0.8043(10) 0.5886(6) 0.040(2) Uani 0.503(11) 1 d D . P A 2
C32A C 0.1176(5) 0.6581(10) 0.5159(5) 0.045(2) Uani 0.503(11) 1 d D . P A 2
C38A C 0.1122(6) 0.8283(10) 0.6276(7) 0.066(3) Uani 0.503(11) 1 d D . P A 2
C2A C 0.4333(9) 0.414(3) 0.8789(16) 0.066(6) Uani 0.503(11) 1 d D . P A 2
H2A H 0.461607 0.462100 0.860580 0.079 Uiso 0.503(11) 1 calc R U P A 2
C6A C 0.3133(6) 0.3259(12) 0.8588(8) 0.066(3) Uani 0.503(11) 1 d D . P A 2
H6A H 0.260884 0.317260 0.828062 0.079 Uiso 0.503(11) 1 calc R U P A 2
C8A C 0.2961(7) 0.2371(9) 0.6668(8) 0.062(3) Uani 0.503(11) 1 d D . P A 2
H8A H 0.338525 0.218263 0.714732 0.074 Uiso 0.503(11) 1 calc R U P A 2
C12A C 0.2047(7) 0.3697(9) 0.5838(7) 0.063(3) Uani 0.503(11) 1 d D . P A 2
H12A H 0.184264 0.441572 0.575313 0.076 Uiso 0.503(11) 1 calc R U P A 2
C14A C 0.4224(7) 0.4374(9) 0.6612(9) 0.045(2) Uani 0.503(11) 1 d D . P A 2
H14A H 0.403015 0.365528 0.646271 0.054 Uiso 0.503(11) 1 calc R U P A 2
C18A C 0.4176(6) 0.6154(8) 0.7214(6) 0.0353(17) Uani 0.503(11) 1 d D . P A 2
C26A C 0.3195(5) 0.8247(9) 0.6464(5) 0.036(2) Uani 0.503(11) 1 d D . P A 2
C30A C 0.2262(7) 0.8494(12) 0.5093(6) 0.052(3) Uani 0.503(11) 1 d D . P A 2
H30A H 0.176684 0.838557 0.469287 0.063 Uiso 0.503(11) 1 calc R U P A 2
C33A C 0.1526(7) 0.6070(12) 0.4685(7) 0.072(4) Uani 0.503(11) 1 d D . P A 2
H33A H 0.205803 0.610447 0.486741 0.087 Uiso 0.503(11) 1 calc R U P A 2
C37A C 0.0390(6) 0.6477(16) 0.4868(9) 0.069(4) Uani 0.503(11) 1 d D . P A 2
H37A H 0.012641 0.682109 0.515291 0.082 Uiso 0.503(11) 1 calc R U P A 2
C39A C 0.1045(8) 0.9333(11) 0.5976(9) 0.090(3) Uani 0.503(11) 1 d D . P A 2
H39A H 0.136202 0.956906 0.571685 0.107 Uiso 0.503(11) 1 calc R U P A 2
C43A C 0.0649(6) 0.7938(12) 0.6672(7) 0.081(3) Uani 0.503(11) 1 d D . P A 2
H43A H 0.070284 0.722646 0.690479 0.097 Uiso 0.503(11) 1 calc R U P A 2
C40A C 0.0504(8) 1.0083(12) 0.6041(9) 0.110(4) Uani 0.503(11) 1 d D . P A 2
H40A H 0.046643 1.080492 0.583038 0.133 Uiso 0.503(11) 1 calc R U P A 2
C3A C 0.4668(8) 0.365(3) 0.9570(14) 0.074(4) Uani 0.503(11) 1 d D . P A 2
H3A H 0.517480 0.380886 0.991346 0.089 Uiso 0.503(11) 1 calc R U P A 2
C5A C 0.3484(6) 0.2751(12) 0.9359(8) 0.069(3) Uani 0.503(11) 1 d D . P A 2
H5A H 0.319968 0.228970 0.955836 0.082 Uiso 0.503(11) 1 calc R U P A 2
C9A C 0.2616(10) 0.1570(10) 0.6076(9) 0.075(3) Uani 0.503(11) 1 d D . P A 2
H9A H 0.281179 0.084587 0.615566 0.090 Uiso 0.503(11) 1 calc R U P A 2
C11A C 0.1717(8) 0.2879(11) 0.5250(7) 0.080(3) Uani 0.503(11) 1 d D . P A 2
H11A H 0.129929 0.305614 0.476068 0.095 Uiso 0.503(11) 1 calc R U P A 2
C15A C 0.4820(7) 0.4726(9) 0.6427(9) 0.046(2) Uani 0.503(11) 1 d D . P A 2
H15A H 0.504293 0.423252 0.617806 0.056 Uiso 0.503(11) 1 calc R U P A 2
C17A C 0.4780(7) 0.6510(9) 0.6994(9) 0.046(2) Uani 0.503(11) 1 d D . P A 2
H17A H 0.496766 0.723613 0.711476 0.056 Uiso 0.503(11) 1 calc R U P A 2
C19A C 0.3882(6) 0.6925(8) 0.7679(5) 0.0382(19) Uani 0.503(11) 1 d D . P A 2
N2A N 0.3437(6) 0.7847(8) 0.7310(5) 0.0373(18) Uani 0.503(11) 1 d D . P A 2
C27A C 0.3713(6) 0.8858(11) 0.6266(7) 0.046(3) Uani 0.503(11) 1 d D . P A 2
H27A H 0.420383 0.898863 0.666665 0.055 Uiso 0.503(11) 1 calc R U P A 2
C29A C 0.2769(7) 0.9088(11) 0.4876(6) 0.056(3) Uani 0.503(11) 1 d D . P A 2
H29A H 0.262314 0.935966 0.433685 0.068 Uiso 0.503(11) 1 calc R U P A 2
C34A C 0.1115(8) 0.552(2) 0.3966(11) 0.100(7) Uani 0.503(11) 1 d D . P A 2
H34A H 0.136229 0.524606 0.364044 0.120 Uiso 0.503(11) 1 calc R U P A 2
C36A C -0.0009(6) 0.5869(13) 0.4159(8) 0.075(4) Uani 0.503(11) 1 d D . P A 2
H36A H -0.053835 0.579122 0.397910 0.090 Uiso 0.503(11) 1 calc R U P A 2
C42A C 0.0093(6) 0.8672(13) 0.6716(7) 0.100(3) Uani 0.503(11) 1 d D . P A 2
H42A H -0.024361 0.843708 0.695101 0.120 Uiso 0.503(11) 1 calc R U P A 2
C41A C 0.0044(8) 0.9751(15) 0.6408(9) 0.103(4) Uani 0.503(11) 1 d D . P A 2
H41A H -0.031326 1.024789 0.645824 0.124 Uiso 0.503(11) 1 calc R U P A 2
C4A C 0.4255(6) 0.2929(15) 0.9834(8) 0.069(3) Uani 0.503(11) 1 d D . P A 2
H4A H 0.449359 0.255540 1.033856 0.083 Uiso 0.503(11) 1 calc R U P A 2
C10A C 0.1992(10) 0.1820(10) 0.5374(8) 0.081(3) Uani 0.503(11) 1 d D . P A 2
H10A H 0.175494 0.126725 0.498150 0.097 Uiso 0.503(11) 1 calc R U P A 2
C16A C 0.5093(7) 0.5786(10) 0.6601(8) 0.046(2) Uani 0.503(11) 1 d D . P A 2
H16A H 0.549028 0.602262 0.645577 0.056 Uiso 0.503(11) 1 calc R U P A 2
N1A N 0.4018(7) 0.6833(8) 0.8467(5) 0.044(2) Uani 0.503(11) 1 d D . P A 2
C25A C 0.3296(6) 0.8397(8) 0.7944(5) 0.0323(18) Uani 0.503(11) 1 d D . P A 2
C28A C 0.3501(7) 0.9281(13) 0.5466(7) 0.054(3) Uani 0.503(11) 1 d D . P A 2
H28A H 0.385050 0.969132 0.532817 0.065 Uiso 0.503(11) 1 calc R U P A 2
C35A C 0.0357(8) 0.5380(14) 0.3719(8) 0.074(3) Uani 0.503(11) 1 d D . P A 2
H35A H 0.008362 0.495098 0.325042 0.089 Uiso 0.503(11) 1 calc R U P A 2
C20A C 0.3664(7) 0.7759(9) 0.8645(5) 0.0357(18) Uani 0.503(11) 1 d D . P A 2
C24A C 0.2908(7) 0.9372(8) 0.7934(6) 0.049(2) Uani 0.503(11) 1 d D . P A 2
H24A H 0.265471 0.977804 0.744722 0.058 Uiso 0.503(11) 1 calc R U P A 2
C21A C 0.3665(8) 0.8124(9) 0.9400(6) 0.048(2) Uani 0.503(11) 1 d D . P A 2
H21A H 0.391817 0.771503 0.988514 0.057 Uiso 0.503(11) 1 calc R U P A 2
C23A C 0.2919(9) 0.9711(10) 0.8696(6) 0.055(3) Uani 0.503(11) 1 d D . P A 2
H23A H 0.267127 1.037143 0.872491 0.066 Uiso 0.503(11) 1 calc R U P A 2
C22A C 0.3289(8) 0.9091(10) 0.9420(6) 0.053(2) Uani 0.503(11) 1 d D . P A 2
H22A H 0.328025 0.933776 0.992084 0.063 Uiso 0.503(11) 1 calc R U P A 2


_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 2.200(6) . y
Cu1 P2 2.251(5) . y
Cu1 P1 2.241(4) . y
P2 C1 1.823(8) . ?
P2 C7 1.832(8) . ?
P2 C13 1.835(8) . ?
P1 C31 1.842(8) . ?
P1 C32 1.822(8) . ?
P1 C38 1.807(9) . ?
N1 C19 1.317(7) . ?
N1 C20 1.383(7) . ?
N2 C19 1.375(8) . ?
N2 C25 1.390(8) . ?
N2 C26 1.444(7) . ?
C1 C2 1.390(12) . ?
C1 C6 1.382(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.365(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.370(9) . ?
C7 C12 1.397(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(8) . ?
C13 C18 1.398(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(8) . ?
C18 C19 1.471(8) . ?
C20 C21 1.416(8) . ?
C20 C25 1.389(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.356(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.356(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(8) . ?
C26 C27 1.361(9) . ?
C26 C31 1.403(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.364(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.354(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.414(9) . ?
C32 C33 1.392(9) . ?
C32 C37 1.379(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.371(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.362(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(11) . ?
C38 C43 1.389(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.341(12) . ?
C41 H41 0.9300 . ?
C41 C42 1.366(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.403(12) . ?
C43 H43 0.9300 . ?
P2A Cu1A 2.253(5) . y
P2A C1A 1.829(8) . ?
P2A C7A 1.828(8) . ?
P2A C13A 1.845(7) . ?
Cu1A Cl1A 2.222(5) . y
Cu1A P1A 2.234(5) . y
P1A C31A 1.823(8) . ?
P1A C32A 1.824(8) . ?
P1A C38A 1.827(9) . ?
C1A C2A 1.393(12) . ?
C1A C6A 1.386(9) . ?
C7A C8A 1.372(10) . ?
C7A C12A 1.393(10) . ?
C13A C14A 1.386(8) . ?
C13A C18A 1.389(8) . ?
C31A C26A 1.394(8) . ?
C31A C30A 1.397(8) . ?
C32A C33A 1.394(9) . ?
C32A C37A 1.376(10) . ?
C38A C39A 1.344(12) . ?
C38A C43A 1.398(10) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.386(11) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.384(10) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.370(10) . ?
C12A H12A 0.9300 . ?
C12A C11A 1.376(10) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.360(8) . ?
C18A C17A 1.412(9) . ?
C18A C19A 1.476(8) . ?
C26A N2A 1.444(7) . ?
C26A C27A 1.375(8) . ?
C30A H30A 0.9300 . ?
C30A C29A 1.365(9) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.355(10) . ?
C37A H37A 0.9300 . ?
C37A C36A 1.375(10) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.401(10) . ?
C43A H43A 0.9300 . ?
C43A C42A 1.397(11) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.334(14) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.360(11) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.382(11) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.357(11) . ?
C11A H11A 0.9300 . ?
C11A C10A 1.353(11) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.356(9) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.378(9) . ?
C19A N2A 1.383(7) . ?
C19A N1A 1.303(7) . ?
N2A C25A 1.403(7) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.387(9) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.381(9) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.339(10) . ?
C36A H36A 0.9300 . ?
C36A C35A 1.358(11) . ?
C42A H42A 0.9300 . ?
C42A C41A 1.386(15) . ?
C41A H41A 0.9300 . ?
C4A H4A 0.9300 . ?
C10A H10A 0.9300 . ?
C16A H16A 0.9300 . ?
N1A C20A 1.392(8) . ?
C25A C20A 1.376(8) . ?
C25A C24A 1.374(8) . ?
C28A H28A 0.9300 . ?
C35A H35A 0.9300 . ?
C20A C21A 1.390(8) . ?
C24A H24A 0.9300 . ?
C24A C23A 1.386(8) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.366(9) . ?
C23A H23A 0.9300 . ?
C23A C22A 1.392(9) . ?
C22A H22A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 P2 113.7(2) . . y
Cl1 Cu1 P1 119.5(2) . . y
P1 Cu1 P2 125.3(2) . . y
C1 P2 Cu1 116.9(4) . . ?
C1 P2 C7 102.3(5) . . ?
C1 P2 C13 105.1(5) . . ?
C7 P2 Cu1 109.6(4) . . ?
C7 P2 C13 103.5(5) . . ?
C13 P2 Cu1 117.6(4) . . ?
C31 P1 Cu1 120.4(4) . . ?
C32 P1 Cu1 105.7(4) . . ?
C32 P1 C31 104.0(4) . . ?
C38 P1 Cu1 118.1(4) . . ?
C38 P1 C31 103.6(5) . . ?
C38 P1 C32 102.9(5) . . ?
C19 N1 C20 105.3(5) . . ?
C19 N2 C25 107.9(5) . . ?
C19 N2 C26 127.5(7) . . ?
C25 N2 C26 124.5(7) . . ?
C2 C1 P2 125.4(8) . . ?
C6 C1 P2 116.9(7) . . ?
C6 C1 C2 117.4(9) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.5(11) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(11) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(9) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(8) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(9) . . ?
C5 C6 H6 119.5 . . ?
C8 C7 P2 124.1(7) . . ?
C8 C7 C12 118.2(7) . . ?
C12 C7 P2 117.6(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(8) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.9(9) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(8) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(8) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.1(8) . . ?
C11 C12 H12 119.5 . . ?
C14 C13 P2 122.7(6) . . ?
C14 C13 C18 118.4(6) . . ?
C18 C13 P2 118.8(5) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.1(7) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.7(6) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.7(7) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C19 121.5(6) . . ?
C17 C18 C13 118.9(6) . . ?
C17 C18 C19 119.6(7) . . ?
N1 C19 N2 111.6(5) . . ?
N1 C19 C18 125.7(7) . . ?
N2 C19 C18 122.5(6) . . ?
N1 C20 C21 130.2(6) . . ?
N1 C20 C25 111.4(5) . . ?
C25 C20 C21 118.5(6) . . ?
C20 C21 H21 121.7 . . ?
C22 C21 C20 116.6(7) . . ?
C22 C21 H21 121.7 . . ?
C21 C22 H22 118.3 . . ?
C21 C22 C23 123.5(7) . . ?
C23 C22 H22 118.3 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(8) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 121.5 . . ?
C23 C24 C25 116.9(7) . . ?
C25 C24 H24 121.5 . . ?
C20 C25 N2 103.9(5) . . ?
C24 C25 N2 132.6(6) . . ?
C24 C25 C20 123.5(6) . . ?
C27 C26 N2 118.4(7) . . ?
C27 C26 C31 121.4(6) . . ?
C31 C26 N2 120.2(7) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(7) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(8) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.1(7) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(7) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 P1 120.7(6) . . ?
C26 C31 C30 116.2(6) . . ?
C30 C31 P1 123.0(6) . . ?
C33 C32 P1 124.3(7) . . ?
C37 C32 P1 117.3(7) . . ?
C37 C32 C33 117.6(7) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(8) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(9) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 121.1 . . ?
C36 C35 C34 117.8(9) . . ?
C36 C35 H35 121.1 . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.2(8) . . ?
C37 C36 H36 118.9 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.5(8) . . ?
C36 C37 H37 119.7 . . ?
C39 C38 P1 121.8(6) . . ?
C39 C38 C43 118.6(8) . . ?
C43 C38 P1 119.5(7) . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(8) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(10) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.6(9) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.8(9) . . ?
C43 C42 H42 120.6 . . ?
C38 C43 C42 120.0(9) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C1A P2A Cu1A 119.9(4) . . ?
C1A P2A C13A 103.3(5) . . ?
C7A P2A Cu1A 109.7(4) . . ?
C7A P2A C1A 102.4(5) . . ?
C7A P2A C13A 102.7(5) . . ?
C13A P2A Cu1A 116.6(4) . . ?
Cl1A Cu1A P2A 111.5(2) . . y
Cl1A Cu1A P1A 120.6(2) . . y
P1A Cu1A P2A 126.5(2) . . y
C31A P1A Cu1A 120.7(4) . . ?
C31A P1A C32A 102.3(4) . . ?
C31A P1A C38A 103.9(5) . . ?
C32A P1A Cu1A 108.3(4) . . ?
C32A P1A C38A 102.6(5) . . ?
C38A P1A Cu1A 116.7(4) . . ?
C2A C1A P2A 120.6(8) . . ?
C6A C1A P2A 118.9(6) . . ?
C6A C1A C2A 119.5(8) . . ?
C8A C7A P2A 125.9(7) . . ?
C8A C7A C12A 118.1(7) . . ?
C12A C7A P2A 116.0(7) . . ?
C14A C13A P2A 122.0(6) . . ?
C14A C13A C18A 119.0(6) . . ?
C18A C13A P2A 119.0(5) . . ?
C26A C31A P1A 121.8(6) . . ?
C26A C31A C30A 116.0(6) . . ?
C30A C31A P1A 122.2(6) . . ?
C33A C32A P1A 119.7(7) . . ?
C37A C32A P1A 123.7(7) . . ?
C37A C32A C33A 116.4(8) . . ?
C39A C38A P1A 124.8(7) . . ?
C39A C38A C43A 118.5(8) . . ?
C43A C38A P1A 116.6(7) . . ?
C1A C2A H2A 120.1 . . ?
C3A C2A C1A 119.8(10) . . ?
C3A C2A H2A 120.1 . . ?
C1A C6A H6A 120.3 . . ?
C5A C6A C1A 119.4(8) . . ?
C5A C6A H6A 120.3 . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A C7A 120.7(8) . . ?
C9A C8A H8A 119.7 . . ?
C7A C12A H12A 120.0 . . ?
C11A C12A C7A 120.0(8) . . ?
C11A C12A H12A 120.0 . . ?
C13A C14A H14A 119.4 . . ?
C15A C14A C13A 121.1(7) . . ?
C15A C14A H14A 119.4 . . ?
C13A C18A C17A 118.8(6) . . ?
C13A C18A C19A 121.9(6) . . ?
C17A C18A C19A 119.2(7) . . ?
C31A C26A N2A 120.1(7) . . ?
C27A C26A C31A 122.0(6) . . ?
C27A C26A N2A 117.8(7) . . ?
C31A C30A H30A 118.4 . . ?
C29A C30A C31A 123.1(7) . . ?
C29A C30A H30A 118.4 . . ?
C32A C33A H33A 119.0 . . ?
C34A C33A C32A 121.9(9) . . ?
C34A C33A H33A 119.0 . . ?
C32A C37A H37A 119.7 . . ?
C36A C37A C32A 120.5(9) . . ?
C36A C37A H37A 119.7 . . ?
C38A C39A H39A 118.8 . . ?
C38A C39A C40A 122.3(9) . . ?
C40A C39A H39A 118.8 . . ?
C38A C43A H43A 120.3 . . ?
C42A C43A C38A 119.3(9) . . ?
C42A C43A H43A 120.3 . . ?
C39A C40A H40A 120.3 . . ?
C41A C40A C39A 119.4(11) . . ?
C41A C40A H40A 120.3 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0(11) . . ?
C4A C3A H3A 120.0 . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A C6A 120.1(8) . . ?
C4A C5A H5A 119.9 . . ?
C8A C9A H9A 119.6 . . ?
C10A C9A C8A 120.8(9) . . ?
C10A C9A H9A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C10A C11A C12A 120.8(8) . . ?
C10A C11A H11A 119.6 . . ?
C14A C15A H15A 119.5 . . ?
C16A C15A C14A 121.0(7) . . ?
C16A C15A H15A 119.5 . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A C18A 120.3(7) . . ?
C16A C17A H17A 119.8 . . ?
N2A C19A C18A 122.3(6) . . ?
N1A C19A C18A 124.8(6) . . ?
N1A C19A N2A 112.8(5) . . ?
C19A N2A C26A 128.9(6) . . ?
C19A N2A C25A 106.1(5) . . ?
C25A N2A C26A 124.9(7) . . ?
C26A C27A H27A 120.0 . . ?
C26A C27A C28A 119.9(7) . . ?
C28A C27A H27A 120.0 . . ?
C30A C29A H29A 120.3 . . ?
C30A C29A C28A 119.4(7) . . ?
C28A C29A H29A 120.3 . . ?
C33A C34A H34A 119.7 . . ?
C35A C34A C33A 120.6(10) . . ?
C35A C34A H34A 119.7 . . ?
C37A C36A H36A 119.4 . . ?
C35A C36A C37A 121.1(8) . . ?
C35A C36A H36A 119.4 . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A C43A 120.0(9) . . ?
C41A C42A H42A 120.0 . . ?
C40A C41A C42A 120.5(10) . . ?
C40A C41A H41A 119.8 . . ?
C42A C41A H41A 119.8 . . ?
C3A C4A C5A 120.5(9) . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A H4A 119.7 . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A C9A 119.6(9) . . ?
C11A C10A H10A 120.2 . . ?
C15A C16A C17A 119.7(7) . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A H16A 120.2 . . ?
C19A N1A C20A 105.1(5) . . ?
C20A C25A N2A 104.9(5) . . ?
C24A C25A N2A 131.0(6) . . ?
C24A C25A C20A 124.1(6) . . ?
C27A C28A H28A 120.2 . . ?
C29A C28A C27A 119.6(7) . . ?
C29A C28A H28A 120.2 . . ?
C34A C35A C36A 119.3(9) . . ?
C34A C35A H35A 120.4 . . ?
C36A C35A H35A 120.4 . . ?
C25A C20A N1A 111.1(5) . . ?
C25A C20A C21A 118.8(7) . . ?
C21A C20A N1A 130.0(6) . . ?
C25A C24A H24A 122.2 . . ?
C25A C24A C23A 115.6(6) . . ?
C23A C24A H24A 122.2 . . ?
C20A C21A H21A 120.4 . . ?
C22A C21A C20A 119.1(7) . . ?
C22A C21A H21A 120.4 . . ?
C24A C23A H23A 119.0 . . ?
C24A C23A C22A 122.0(7) . . ?
C22A C23A H23A 119.0 . . ?
C21A C22A C23A 120.4(7) . . ?
C21A C22A H22A 119.8 . . ?
C23A C22A H22A 119.8 . . ?

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 P2 C1 C2 -125(3) . . . . ?
Cu1 P2 C1 C6 61.4(11) . . . . ?
Cu1 P2 C7 C8 -149.3(8) . . . . ?
Cu1 P2 C7 C12 34.6(10) . . . . ?
Cu1 P2 C13 C14 -140.7(8) . . . . ?
Cu1 P2 C13 C18 36.4(10) . . . . ?
Cu1 P1 C31 C26 -34.8(11) . . . . ?
Cu1 P1 C31 C30 147.4(9) . . . . ?
Cu1 P1 C32 C33 -91.8(10) . . . . ?
Cu1 P1 C32 C37 78.0(11) . . . . ?
Cu1 P1 C38 C39 159.0(9) . . . . ?
Cu1 P1 C38 C43 -24.4(11) . . . . ?
P2 C1 C2 C3 -176(3) . . . . ?
P2 C1 C6 C5 177.7(10) . . . . ?
P2 C7 C8 C9 -176.0(11) . . . . ?
P2 C7 C12 C11 176.1(10) . . . . ?
P2 C13 C14 C15 175.2(11) . . . . ?
P2 C13 C18 C17 -178.0(10) . . . . ?
P2 C13 C18 C19 4.4(12) . . . . ?
P1 C32 C33 C34 169.1(14) . . . . ?
P1 C32 C37 C36 -172.7(10) . . . . ?
P1 C38 C39 C40 178.2(14) . . . . ?
P1 C38 C43 C42 -174.5(11) . . . . ?
N1 C20 C21 C22 176.9(11) . . . . ?
N1 C20 C25 N2 -0.5(11) . . . . ?
N1 C20 C25 C24 -178.3(9) . . . . ?
N2 C26 C27 C28 -179.1(13) . . . . ?
N2 C26 C31 P1 1.2(15) . . . . ?
N2 C26 C31 C30 179.1(10) . . . . ?
C1 P2 C7 C8 -24.6(10) . . . . ?
C1 P2 C7 C12 159.3(9) . . . . ?
C1 P2 C13 C14 87.2(10) . . . . ?
C1 P2 C13 C18 -95.7(9) . . . . ?
C1 C2 C3 C4 0(6) . . . . ?
C2 C1 C6 C5 4(3) . . . . ?
C2 C3 C4 C5 2(4) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?
C6 C1 C2 C3 -3(5) . . . . ?
C7 P2 C1 C2 115(3) . . . . ?
C7 P2 C1 C6 -58.3(11) . . . . ?
C7 P2 C13 C14 -19.7(10) . . . . ?
C7 P2 C13 C18 157.4(8) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C8 C7 C12 C11 -0.2(16) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C12 0.8(19) . . . . ?
C10 C11 C12 C7 -0.2(18) . . . . ?
C12 C7 C8 C9 0.1(16) . . . . ?
C13 P2 C1 C2 7(3) . . . . ?
C13 P2 C1 C6 -166.1(10) . . . . ?
C13 P2 C7 C8 84.5(9) . . . . ?
C13 P2 C7 C12 -91.7(10) . . . . ?
C13 C14 C15 C16 3.2(17) . . . . ?
C13 C18 C19 N1 74.3(14) . . . . ?
C13 C18 C19 N2 -111.6(11) . . . . ?
C14 C13 C18 C17 -0.8(15) . . . . ?
C14 C13 C18 C19 -178.4(9) . . . . ?
C14 C15 C16 C17 -1.8(15) . . . . ?
C15 C16 C17 C18 -0.9(17) . . . . ?
C16 C17 C18 C13 2.2(17) . . . . ?
C16 C17 C18 C19 179.9(9) . . . . ?
C17 C18 C19 N1 -103.3(15) . . . . ?
C17 C18 C19 N2 70.8(14) . . . . ?
C18 C13 C14 C15 -1.9(16) . . . . ?
C19 N1 C20 C21 -177.7(14) . . . . ?
C19 N1 C20 C25 0.3(12) . . . . ?
C19 N2 C25 C20 0.4(10) . . . . ?
C19 N2 C25 C24 177.9(10) . . . . ?
C19 N2 C26 C27 -83.2(13) . . . . ?
C19 N2 C26 C31 99.1(13) . . . . ?
C20 N1 C19 N2 0.0(12) . . . . ?
C20 N1 C19 C18 174.6(9) . . . . ?
C20 C21 C22 C23 2.6(17) . . . . ?
C21 C20 C25 N2 177.8(11) . . . . ?
C21 C20 C25 C24 0.0(16) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
C23 C24 C25 N2 -177.7(14) . . . . ?
C23 C24 C25 C20 -0.5(17) . . . . ?
C25 N2 C19 N1 -0.3(12) . . . . ?
C25 N2 C19 C18 -175.1(9) . . . . ?
C25 N2 C26 C27 92.3(13) . . . . ?
C25 N2 C26 C31 -85.3(14) . . . . ?
C25 C20 C21 C22 -1.0(16) . . . . ?
C26 N2 C19 N1 175.9(11) . . . . ?
C26 N2 C19 C18 1.1(14) . . . . ?
C26 N2 C25 C20 -175.9(9) . . . . ?
C26 N2 C25 C24 1.6(17) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C27 C26 C31 P1 -176.3(9) . . . . ?
C27 C26 C31 C30 1.6(16) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C28 C29 C30 C31 -1.2(18) . . . . ?
C29 C30 C31 P1 177.6(9) . . . . ?
C29 C30 C31 C26 -0.2(16) . . . . ?
C31 P1 C32 C33 36.0(11) . . . . ?
C31 P1 C32 C37 -154.2(11) . . . . ?
C31 P1 C38 C39 23.1(11) . . . . ?
C31 P1 C38 C43 -160.3(9) . . . . ?
C31 C26 C27 C28 -1.5(18) . . . . ?
C32 P1 C31 C26 -152.9(10) . . . . ?
C32 P1 C31 C30 29.3(11) . . . . ?
C32 P1 C38 C39 -85.0(10) . . . . ?
C32 P1 C38 C43 91.6(10) . . . . ?
C32 C33 C34 C35 4(3) . . . . ?
C33 C32 C37 C36 -2.2(18) . . . . ?
C33 C34 C35 C36 -4(3) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C35 C36 C37 C32 2.0(19) . . . . ?
C37 C32 C33 C34 -1(2) . . . . ?
C38 P1 C31 C26 99.9(10) . . . . ?
C38 P1 C31 C30 -77.9(11) . . . . ?
C38 P1 C32 C33 143.8(10) . . . . ?
C38 P1 C32 C37 -46.4(11) . . . . ?
C38 C39 C40 C41 -3(2) . . . . ?
C39 C38 C43 C42 2.2(17) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C40 C41 C42 C43 3(2) . . . . ?
C41 C42 C43 C38 -5(2) . . . . ?
C43 C38 C39 C40 1.5(19) . . . . ?
P2A C1A C2A C3A 175(3) . . . . ?
P2A C1A C6A C5A -177.4(9) . . . . ?
P2A C7A C8A C9A -178.8(11) . . . . ?
P2A C7A C12A C11A 178.2(10) . . . . ?
P2A C13A C14A C15A -179.8(11) . . . . ?
P2A C13A C18A C17A -178.4(10) . . . . ?
P2A C13A C18A C19A 4.5(12) . . . . ?
Cu1A P2A C1A C2A -109(2) . . . . ?
Cu1A P2A C1A C6A 60.2(11) . . . . ?
Cu1A P2A C7A C8A -154.3(8) . . . . ?
Cu1A P2A C7A C12A 26.3(10) . . . . ?
Cu1A P2A C13A C14A -140.6(9) . . . . ?
Cu1A P2A C13A C18A 37.5(9) . . . . ?
Cu1A P1A C31A C26A -29.2(12) . . . . ?
Cu1A P1A C31A C30A 150.6(9) . . . . ?
Cu1A P1A C32A C33A -81.6(9) . . . . ?
Cu1A P1A C32A C37A 92.7(12) . . . . ?
Cu1A P1A C38A C39A 153.9(10) . . . . ?
Cu1A P1A C38A C43A -29.8(10) . . . . ?
P1A C31A C26A N2A -2.3(15) . . . . ?
P1A C31A C26A C27A 179.9(9) . . . . ?
P1A C31A C30A C29A -178.7(9) . . . . ?
P1A C32A C33A C34A 176.3(15) . . . . ?
P1A C32A C37A C36A -172.7(10) . . . . ?
P1A C38A C39A C40A 175.6(12) . . . . ?
P1A C38A C43A C42A -174.0(9) . . . . ?
C1A P2A C7A C8A -25.9(10) . . . . ?
C1A P2A C7A C12A 154.8(9) . . . . ?
C1A P2A C13A C14A 85.6(10) . . . . ?
C1A P2A C13A C18A -96.3(9) . . . . ?
C1A C2A C3A C4A 1(6) . . . . ?
C1A C6A C5A C4A 3.4(18) . . . . ?
C7A P2A C1A C2A 129(2) . . . . ?
C7A P2A C1A C6A -61.5(11) . . . . ?
C7A P2A C13A C14A -20.7(10) . . . . ?
C7A P2A C13A C18A 157.4(8) . . . . ?
C7A C8A C9A C10A -1(2) . . . . ?
C7A C12A C11A C10A 2.0(18) . . . . ?
C13A P2A C1A C2A 23(2) . . . . ?
C13A P2A C1A C6A -167.9(10) . . . . ?
C13A P2A C7A C8A 81.1(9) . . . . ?
C13A P2A C7A C12A -98.3(10) . . . . ?
C13A C14A C15A C16A -3.1(18) . . . . ?
C13A C18A C17A C16A -0.8(16) . . . . ?
C13A C18A C19A N2A -110.0(11) . . . . ?
C13A C18A C19A N1A 71.2(14) . . . . ?
C31A P1A C32A C33A 46.9(10) . . . . ?
C31A P1A C32A C37A -138.8(12) . . . . ?
C31A P1A C38A C39A 18.5(12) . . . . ?
C31A P1A C38A C43A -165.2(9) . . . . ?
C31A C26A N2A C19A 101.9(13) . . . . ?
C31A C26A N2A C25A -82.8(14) . . . . ?
C31A C26A C27A C28A -0.8(17) . . . . ?
C31A C30A C29A C28A -1.5(17) . . . . ?
C32A P1A C31A C26A -149.4(10) . . . . ?
C32A P1A C31A C30A 30.3(11) . . . . ?
C32A P1A C38A C39A -87.8(12) . . . . ?
C32A P1A C38A C43A 88.4(9) . . . . ?
C32A C33A C34A C35A -5(3) . . . . ?
C32A C37A C36A C35A -2(2) . . . . ?
C38A P1A C31A C26A 104.0(10) . . . . ?
C38A P1A C31A C30A -76.2(11) . . . . ?
C38A P1A C32A C33A 154.4(9) . . . . ?
C38A P1A C32A C37A -31.3(13) . . . . ?
C38A C39A C40A C41A 0(2) . . . . ?
C38A C43A C42A C41A -3.5(16) . . . . ?
C2A C1A C6A C5A -8(3) . . . . ?
C2A C3A C4A C5A -5(4) . . . . ?
C6A C1A C2A C3A 6(5) . . . . ?
C6A C5A C4A C3A 3(2) . . . . ?
C8A C7A C12A C11A -1.3(16) . . . . ?
C8A C9A C10A C11A 1(2) . . . . ?
C12A C7A C8A C9A 0.6(16) . . . . ?
C12A C11A C10A C9A -2(2) . . . . ?
C14A C13A C18A C17A -0.2(15) . . . . ?
C14A C13A C18A C19A -177.3(9) . . . . ?
C14A C15A C16A C17A 2.0(17) . . . . ?
C18A C13A C14A C15A 2.1(17) . . . . ?
C18A C17A C16A C15A -0.1(16) . . . . ?
C18A C19A N2A C26A -1.6(14) . . . . ?
C18A C19A N2A C25A -177.5(9) . . . . ?
C18A C19A N1A C20A 177.1(9) . . . . ?
C26A C31A C30A C29A 1.0(17) . . . . ?
C26A N2A C25A C20A -176.5(9) . . . . ?
C26A N2A C25A C24A 1.5(16) . . . . ?
C26A C27A C28A C29A 0(2) . . . . ?
C30A C31A C26A N2A 177.9(10) . . . . ?
C30A C31A C26A C27A 0.1(16) . . . . ?
C30A C29A C28A C27A 0.7(19) . . . . ?
C33A C32A C37A C36A 2(2) . . . . ?
C33A C34A C35A C36A 6(3) . . . . ?
C37A C32A C33A C34A 2(2) . . . . ?
C37A C36A C35A C34A -2(2) . . . . ?
C39A C38A C43A C42A 2.5(17) . . . . ?
C39A C40A C41A C42A -1(2) . . . . ?
C43A C38A C39A C40A -1(2) . . . . ?
C43A C42A C41A C40A 2.6(19) . . . . ?
C17A C18A C19A N2A 72.9(13) . . . . ?
C17A C18A C19A N1A -105.9(14) . . . . ?
C19A C18A C17A C16A 176.4(9) . . . . ?
C19A N2A C25A C20A -0.4(10) . . . . ?
C19A N2A C25A C24A 177.7(10) . . . . ?
C19A N1A C20A C25A 1.5(12) . . . . ?
C19A N1A C20A C21A -175.3(13) . . . . ?
N2A C26A C27A C28A -178.6(12) . . . . ?
N2A C19A N1A C20A -1.8(12) . . . . ?
N2A C25A C20A N1A -0.7(11) . . . . ?
N2A C25A C20A C21A 176.6(11) . . . . ?
N2A C25A C24A C23A -176.3(12) . . . . ?
C27A C26A N2A C19A -80.2(13) . . . . ?
C27A C26A N2A C25A 95.1(12) . . . . ?
N1A C19A N2A C26A 177.4(11) . . . . ?
N1A C19A N2A C25A 1.4(12) . . . . ?
N1A C20A C21A C22A 177.9(10) . . . . ?
C25A C20A C21A C22A 1.3(15) . . . . ?
C25A C24A C23A C22A -1.0(18) . . . . ?
C20A C25A C24A C23A 1.4(15) . . . . ?
C20A C21A C22A C23A -0.9(16) . . . . ?
C24A C25A C20A N1A -178.9(9) . . . . ?
C24A C25A C20A C21A -1.6(15) . . . . ?
C24A C23A C22A C21A 0.7(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 68 electrons were 
found in a volume of 268Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.75[C2H3N] per Unit Cell 
which account for 66 electrons per unit cell.
;
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 0.110 0.214 0.768 66.6 17.3 '0.75 MeCN'
2 0.110 0.286 0.268 66.6 17.0 '0.75 MeCN'
3 -0.110 0.714 0.732 66.6 17.4 '0.75 MeCN'
4 -0.110 0.786 0.232 66.6 17.2 '0.75 MeCN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
