# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_exp_992
_database_code_depnum_ccdc_archive 'CCDC 2194952'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H36 Cl Cu N4 O4 P2'
_chemical_formula_weight         833.69

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6082(9)
_cell_length_b                   12.6678(14)
_cell_length_c                   14.4672(11)
_cell_angle_alpha                96.310(8)
_cell_angle_beta                 109.918(7)
_cell_angle_gamma                94.522(8)
_cell_volume                     1972.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.751
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14066
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6944
_reflns_number_gt                4964
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0885P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6944
_refine_ls_number_parameters     500
_refine_ls_number_restraints     1350
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.1934
_refine_ls_wR_factor_gt          0.1716
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2500(4) 0.6020(5) 0.0974(4) 0.0332(12) Uani 1 1 d . U . . .
H1 H -0.3282 0.5995 0.0497 0.040 Uiso 1 1 calc R U . . .
C2 C -0.1736(4) 0.6912(4) 0.1531(3) 0.0248(11) Uani 1 1 d . U . . .
C3 C -0.1818(4) 0.8049(4) 0.1592(3) 0.0278(11) Uani 1 1 d . U . . .
C4 C -0.2857(4) 0.8478(5) 0.1043(4) 0.0356(13) Uani 1 1 d . U . . .
H4 H -0.3554 0.8027 0.0625 0.043 Uiso 1 1 calc R U . . .
C5 C -0.2857(4) 0.9561(5) 0.1115(4) 0.0385(13) Uani 1 1 d . U . . .
H5 H -0.3560 0.9852 0.0766 0.046 Uiso 1 1 calc R U . . .
C6 C -0.1800(4) 1.0219(5) 0.1713(3) 0.0346(13) Uani 1 1 d . U . . .
H6 H -0.1766 1.0960 0.1752 0.041 Uiso 1 1 calc R U . . .
C7 C -0.0793(4) 0.9753(5) 0.2255(4) 0.0341(12) Uani 1 1 d . U . . .
H7 H -0.0086 1.0198 0.2666 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2143(4) 0.9252(4) 0.5253(3) 0.0274(11) Uani 1 1 d . U . . .
C9 C 0.1455(4) 1.0079(4) 0.4945(4) 0.0311(12) Uani 1 1 d . U . . .
H9 H 0.0747 0.9940 0.4378 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1795(4) 1.1094(5) 0.5459(4) 0.0381(13) Uani 1 1 d . U . . .
H10 H 0.1323 1.1637 0.5238 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2841(4) 1.1314(5) 0.6308(4) 0.0368(13) Uani 1 1 d . U . . .
H11 H 0.3075 1.2004 0.6659 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3539(4) 1.0497(5) 0.6631(4) 0.0391(13) Uani 1 1 d . U . . .
H12 H 0.4244 1.0640 0.7200 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3196(4) 0.9477(5) 0.6116(4) 0.0344(12) Uani 1 1 d . U . . .
H13 H 0.3665 0.8933 0.6342 0.041 Uiso 1 1 calc R U . . .
C14 C 0.0721(4) 0.7254(4) 0.5191(3) 0.0283(11) Uani 1 1 d . U . . .
C15 C 0.0980(4) 0.7464(5) 0.6205(4) 0.0349(12) Uani 1 1 d . U . . .
H15 H 0.1653 0.7958 0.6594 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0264(5) 0.6955(5) 0.6649(4) 0.0446(14) Uani 1 1 d . U . . .
H16 H 0.0457 0.7113 0.7332 0.054 Uiso 1 1 calc R U . . .
C17 C -0.0729(5) 0.6220(5) 0.6098(4) 0.0381(13) Uani 1 1 d . U . . .
H17 H -0.1209 0.5873 0.6401 0.046 Uiso 1 1 calc R U . . .
C18 C -0.1006(5) 0.6002(5) 0.5080(4) 0.0365(13) Uani 1 1 d . U . . .
H18 H -0.1688 0.5513 0.4697 0.044 Uiso 1 1 calc R U . . .
C19 C -0.0295(4) 0.6493(4) 0.4629(4) 0.0306(12) Uani 1 1 d . U . . .
H19 H -0.0484 0.6323 0.3947 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3060(4) 0.7294(4) 0.4887(3) 0.0278(11) Uani 1 1 d . U . . .
C21 C 0.3320(4) 0.6540(4) 0.5522(4) 0.0305(12) Uani 1 1 d . U . . .
H21 H 0.2750 0.6326 0.5808 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4425(4) 0.6093(5) 0.5741(4) 0.0385(13) Uani 1 1 d . U . . .
H22 H 0.4588 0.5576 0.6162 0.046 Uiso 1 1 calc R U . . .
C23 C 0.5274(4) 0.6425(5) 0.5328(4) 0.0361(13) Uani 1 1 d . U . . .
H23 H 0.6017 0.6136 0.5476 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5031(4) 0.7179(5) 0.4701(4) 0.0361(13) Uani 1 1 d . U . . .
H24 H 0.5610 0.7397 0.4426 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3921(4) 0.7622(4) 0.4471(3) 0.0318(12) Uani 1 1 d . U . . .
H25 H 0.3759 0.8132 0.4042 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0727(4) 0.7697(4) 0.0573(3) 0.0238(10) Uani 1 1 d . U . . .
C27 C 0.0086(4) 0.8502(4) 0.0179(3) 0.0299(11) Uani 1 1 d . U . . .
H27 H 0.0254 0.9178 0.0554 0.036 Uiso 1 1 calc R U . . .
C28 C -0.0813(4) 0.8336(5) -0.0773(4) 0.0320(12) Uani 1 1 d . U . . .
H28 H -0.1237 0.8892 -0.1030 0.038 Uiso 1 1 calc R U . . .
C29 C -0.1058(4) 0.7342(4) -0.1317(4) 0.0321(12) Uani 1 1 d . U . . .
H29 H -0.1638 0.7229 -0.1959 0.038 Uiso 1 1 calc R U . . .
C30 C -0.0460(4) 0.6502(5) -0.0935(4) 0.0380(13) Uani 1 1 d . U . . .
H30 H -0.0655 0.5822 -0.1305 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0445(4) 0.6686(5) 0.0018(4) 0.0342(12) Uani 1 1 d . U . . .
H31 H 0.0859 0.6126 0.0280 0.041 Uiso 1 1 calc R U . . .
C32 C 0.2631(4) 0.9214(4) 0.2017(3) 0.0282(11) Uani 1 1 d . U . . .
C33 C 0.3147(4) 0.9549(4) 0.1335(4) 0.0306(12) Uani 1 1 d . U . . .
H33 H 0.3053 0.9090 0.0760 0.037 Uiso 1 1 calc R U . . .
C34 C 0.3797(4) 1.0562(5) 0.1515(4) 0.0357(13) Uani 1 1 d . U . . .
H34 H 0.4149 1.0773 0.1066 0.043 Uiso 1 1 calc R U . . .
C35 C 0.3924(4) 1.1259(5) 0.2358(4) 0.0355(13) Uani 1 1 d . U . . .
H35 H 0.4364 1.1936 0.2475 0.043 Uiso 1 1 calc R U . . .
C36 C 0.3401(4) 1.0954(5) 0.3024(4) 0.0367(13) Uani 1 1 d . U . . .
H36 H 0.3474 1.1427 0.3586 0.044 Uiso 1 1 calc R U . . .
C37 C 0.2764(4) 0.9940(4) 0.2853(4) 0.0315(12) Uani 1 1 d . U . . .
H37 H 0.2417 0.9738 0.3309 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2822(4) 0.6902(4) 0.1923(4) 0.0296(11) Uani 1 1 d . U . . .
C39 C 0.3806(5) 0.6994(5) 0.1586(4) 0.0423(13) Uani 1 1 d . U . . .
H39 H 0.3977 0.7603 0.1328 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4533(5) 0.6166(6) 0.1638(4) 0.0536(16) Uani 1 1 d . U . . .
H40 H 0.5205 0.6237 0.1428 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4282(5) 0.5247(6) 0.1992(4) 0.0513(17) Uani 1 1 d . U . . .
H41 H 0.4754 0.4687 0.1992 0.062 Uiso 1 1 calc R U . . .
C42 C 0.3316(5) 0.5162(5) 0.2350(4) 0.0463(15) Uani 1 1 d . U . . .
H42 H 0.3152 0.4554 0.2613 0.056 Uiso 1 1 calc R U . . .
C43 C 0.2598(4) 0.5990(5) 0.2313(4) 0.0391(13) Uani 1 1 d . U . . .
H43 H 0.1952 0.5932 0.2554 0.047 Uiso 1 1 calc R U . . .
Cl1 Cl 0.37909(10) 0.73038(11) 0.89931(9) 0.0310(3) Uani 1 1 d . U . . .
Cu1 Cu 0.06797(4) 0.78245(5) 0.29090(4) 0.0261(2) Uani 1 1 d . U . . .
H3 H -0.223(4) 0.443(4) 0.104(3) 0.020(12) Uiso 1 1 d . . . . .
N2 N -0.0697(3) 0.6557(4) 0.2120(3) 0.0296(10) Uani 1 1 d . U . . .
N3 N -0.0774(3) 0.5517(4) 0.1973(3) 0.0322(10) Uani 1 1 d . U . . .
N4 N -0.1886(4) 0.5190(4) 0.1260(3) 0.0325(10) Uani 1 1 d . U . . .
N1 N -0.0786(3) 0.8694(4) 0.2216(3) 0.0253(9) Uani 1 1 d . U . . .
O1 O 0.3738(3) 0.7377(4) 0.8007(3) 0.0559(12) Uani 1 1 d . U . . .
O2 O 0.4518(3) 0.6461(3) 0.9366(3) 0.0465(10) Uani 1 1 d . U . . .
O3 O 0.4312(3) 0.8297(3) 0.9620(3) 0.0375(9) Uani 1 1 d . U . . .
O4 O 0.2552(3) 0.7041(3) 0.8999(3) 0.0396(10) Uani 1 1 d . U . . .
P1 P 0.16148(10) 0.79075(11) 0.45429(9) 0.0253(3) Uani 1 1 d . U . . .
P2 P 0.17687(10) 0.79167(11) 0.18764(9) 0.0251(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N4 1.342(7) . ?
C1 C2 1.367(7) . ?
C2 N2 1.361(6) . ?
C2 C3 1.446(7) . ?
C3 N1 1.365(6) . ?
C3 C4 1.388(6) . ?
C4 C5 1.364(8) . ?
C5 C6 1.381(7) . ?
C6 C7 1.384(7) . ?
C7 N1 1.338(7) . ?
C8 C9 1.388(7) . ?
C8 C13 1.400(6) . ?
C8 P1 1.831(5) . ?
C9 C10 1.369(7) . ?
C10 C11 1.384(7) . ?
C11 C12 1.389(8) . ?
C12 C13 1.374(7) . ?
C14 C15 1.384(7) . ?
C14 C19 1.406(7) . ?
C14 P1 1.827(5) . ?
C15 C16 1.374(7) . ?
C16 C17 1.369(8) . ?
C17 C18 1.387(7) . ?
C18 C19 1.368(7) . ?
C20 C21 1.376(7) . ?
C20 C25 1.391(7) . ?
C20 P1 1.841(5) . ?
C21 C22 1.395(6) . ?
C22 C23 1.377(7) . ?
C23 C24 1.368(8) . ?
C24 C25 1.396(7) . ?
C26 C27 1.371(7) . ?
C26 C31 1.386(7) . ?
C26 P2 1.837(4) . ?
C27 C28 1.396(6) . ?
C28 C29 1.363(7) . ?
C29 C30 1.381(7) . ?
C30 C31 1.401(7) . ?
C32 C37 1.393(7) . ?
C32 C33 1.402(7) . ?
C32 P2 1.809(5) . ?
C33 C34 1.387(7) . ?
C34 C35 1.381(7) . ?
C35 C36 1.375(7) . ?
C36 C37 1.383(7) . ?
C38 C43 1.385(8) . ?
C38 C39 1.388(7) . ?
C38 P2 1.833(5) . ?
C39 C40 1.389(8) . ?
C40 C41 1.372(9) . ?
C41 C42 1.388(8) . ?
C42 C43 1.385(7) . ?
Cl1 O1 1.420(4) . ?
Cl1 O3 1.424(4) . ?
Cl1 O2 1.449(4) . ?
Cl1 O4 1.454(3) . ?
Cu1 N2 2.094(4) . ?
Cu1 N1 2.119(4) . ?
Cu1 P1 2.2262(13) . ?
Cu1 P2 2.2682(13) . ?
N2 N3 1.302(6) . ?
N3 N4 1.348(5) . ?

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
N4 C1 C2 105.5(4) . . ?
N2 C2 C1 106.2(5) . . ?
N2 C2 C3 119.4(4) . . ?
C1 C2 C3 134.4(4) . . ?
N1 C3 C4 121.1(5) . . ?
N1 C3 C2 115.6(4) . . ?
C4 C3 C2 123.2(5) . . ?
C5 C4 C3 120.1(5) . . ?
C4 C5 C6 119.2(5) . . ?
C5 C6 C7 118.5(6) . . ?
N1 C7 C6 123.2(5) . . ?
C9 C8 C13 118.3(5) . . ?
C9 C8 P1 118.9(4) . . ?
C13 C8 P1 122.7(4) . . ?
C10 C9 C8 121.3(5) . . ?
C9 C10 C11 120.1(5) . . ?
C10 C11 C12 119.4(5) . . ?
C13 C12 C11 120.5(5) . . ?
C12 C13 C8 120.3(5) . . ?
C15 C14 C19 117.7(4) . . ?
C15 C14 P1 124.0(4) . . ?
C19 C14 P1 118.3(4) . . ?
C16 C15 C14 121.3(5) . . ?
C17 C16 C15 120.8(5) . . ?
C16 C17 C18 118.7(5) . . ?
C19 C18 C17 121.2(5) . . ?
C18 C19 C14 120.2(4) . . ?
C21 C20 C25 119.4(4) . . ?
C21 C20 P1 123.6(4) . . ?
C25 C20 P1 116.9(4) . . ?
C20 C21 C22 120.9(5) . . ?
C23 C22 C21 119.3(5) . . ?
C24 C23 C22 120.4(5) . . ?
C23 C24 C25 120.6(5) . . ?
C20 C25 C24 119.4(5) . . ?
C27 C26 C31 118.7(4) . . ?
C27 C26 P2 119.9(4) . . ?
C31 C26 P2 120.9(4) . . ?
C26 C27 C28 121.8(5) . . ?
C29 C28 C27 118.8(5) . . ?
C28 C29 C30 121.2(5) . . ?
C29 C30 C31 119.2(5) . . ?
C26 C31 C30 120.4(5) . . ?
C37 C32 C33 117.8(5) . . ?
C37 C32 P2 117.3(4) . . ?
C33 C32 P2 124.9(4) . . ?
C34 C33 C32 120.3(5) . . ?
C35 C34 C33 120.5(5) . . ?
C36 C35 C34 120.1(5) . . ?
C35 C36 C37 119.6(5) . . ?
C36 C37 C32 121.7(5) . . ?
C43 C38 C39 119.0(5) . . ?
C43 C38 P2 116.9(3) . . ?
C39 C38 P2 124.1(4) . . ?
C38 C39 C40 119.4(6) . . ?
C41 C40 C39 121.5(5) . . ?
C40 C41 C42 119.3(5) . . ?
C43 C42 C41 119.5(6) . . ?
C42 C43 C38 121.3(5) . . ?
O1 Cl1 O3 110.6(3) . . ?
O1 Cl1 O2 109.4(2) . . ?
O3 Cl1 O2 110.3(2) . . ?
O1 Cl1 O4 109.7(2) . . ?
O3 Cl1 O4 108.2(2) . . ?
O2 Cl1 O4 108.5(2) . . ?
N2 Cu1 N1 79.96(16) . . ?
N2 Cu1 P1 119.73(12) . . ?
N1 Cu1 P1 125.15(11) . . ?
N2 Cu1 P2 100.91(11) . . ?
N1 Cu1 P2 100.30(11) . . ?
P1 Cu1 P2 121.60(5) . . ?
N3 N2 C2 111.6(4) . . ?
N3 N2 Cu1 136.3(3) . . ?
C2 N2 Cu1 111.7(4) . . ?
N2 N3 N4 105.2(4) . . ?
C1 N4 N3 111.5(4) . . ?
C7 N1 C3 117.8(4) . . ?
C7 N1 Cu1 129.0(3) . . ?
C3 N1 Cu1 112.9(3) . . ?
C14 P1 C8 104.1(2) . . ?
C14 P1 C20 104.1(2) . . ?
C8 P1 C20 101.4(2) . . ?
C14 P1 Cu1 115.88(16) . . ?
C8 P1 Cu1 116.12(16) . . ?
C20 P1 Cu1 113.44(15) . . ?
C32 P2 C38 107.9(2) . . ?
C32 P2 C26 103.9(2) . . ?
C38 P2 C26 103.7(2) . . ?
C32 P2 Cu1 114.03(15) . . ?
C38 P2 Cu1 115.54(18) . . ?
C26 P2 Cu1 110.65(14) . . ?

_refine_diff_density_max         1.069
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_cu1115
_database_code_depnum_ccdc_archive 'CCDC 2194955'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H39 Cu N5 P2, Cl O4'
_chemical_formula_sum            'C48 H39 Cl Cu N5 O4 P2'
_chemical_formula_weight         910.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1772(5)
_cell_length_b                   12.5873(6)
_cell_length_c                   15.9561(9)
_cell_angle_alpha                83.654(4)
_cell_angle_beta                 71.934(5)
_cell_angle_gamma                86.100(4)
_cell_volume                     2119.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6122
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.5420
_cell_measurement_theta_min      2.5550
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.918
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  38.00   1.00    3.50    --   11.74 -57.00 -90.00   93
  2  ω    -15.00  78.00   1.00    3.50    --   11.74  77.00-180.00   93
  3  ω    -15.00  85.00   1.00    3.50    --   11.74  57.00  60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0203903000
_diffrn_orient_matrix_UB_12      -0.0489589000
_diffrn_orient_matrix_UB_13      0.0186930000
_diffrn_orient_matrix_UB_21      0.0589465000
_diffrn_orient_matrix_UB_22      0.0220603000
_diffrn_orient_matrix_UB_23      -0.0053798000
_diffrn_orient_matrix_UB_31      -0.0238923000
_diffrn_orient_matrix_UB_32      0.0183065000
_diffrn_orient_matrix_UB_33      0.0427504000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6161
_reflns_number_total             7468
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 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 (Sheldrick, 2015)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7468
_refine_ls_number_restraints     1560
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      0.948
_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)+(0.0330P)²+1.0841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3.8A
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.53723(3) 0.71991(2) 0.73371(2) 0.01483(10) Uani 1 1 d . U . . .
P1 P 0.68357(7) 0.59594(5) 0.75242(5) 0.01414(16) Uani 1 1 d . U . . .
P2 P 0.58952(7) 0.89128(5) 0.72258(5) 0.01510(17) Uani 1 1 d . U . . .
N1 N 0.4837(2) 0.68021(16) 0.62492(14) 0.0147(5) Uani 1 1 d . U . . .
N2 N 0.3446(2) 0.69413(16) 0.79260(14) 0.0153(5) Uani 1 1 d . U . . .
N3 N 0.2502(2) 0.69883(18) 0.86859(15) 0.0200(5) Uani 1 1 d . U . . .
N4 N 0.1412(2) 0.6621(2) 0.86602(17) 0.0295(6) Uani 1 1 d . U . . .
N5 N 0.3706(2) 0.78353(18) 0.93621(15) 0.0215(5) Uani 1 1 d . U . . .
C1 C 0.2917(2) 0.65406(19) 0.73892(17) 0.0129(6) Uani 1 1 d . U . . .
C4 C 0.6506(3) 0.9481(2) 0.60756(18) 0.0154(6) Uani 1 1 d . U . . .
C5 C 0.3655(3) 0.64495(19) 0.64671(17) 0.0146(6) Uani 1 1 d . U . . .
C6 C 0.8320(2) 0.63354(19) 0.66911(17) 0.0150(6) Uani 1 1 d . U . . .
C7 C 0.8578(3) 0.6057(2) 0.58265(18) 0.0177(6) Uani 1 1 d . U . . .
H7 H 0.804869 0.560163 0.570039 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6677(3) 0.4579(2) 0.73257(17) 0.0152(6) Uani 1 1 d . U . . .
C9 C 0.7142(3) 0.5800(2) 0.85870(17) 0.0163(6) Uani 1 1 d . U . . .
C10 C 0.2601(3) 0.7444(2) 0.94487(18) 0.0180(6) Uani 1 1 d . U . . .
C11 C 0.5490(3) 0.4211(2) 0.74276(17) 0.0169(6) Uani 1 1 d . U . . .
H11 H 0.479137 0.467951 0.755778 0.020 Uiso 1 1 calc R U . . .
C12 C 0.7570(3) 0.2821(2) 0.70109(18) 0.0206(7) Uani 1 1 d . U . . .
H12 H 0.826694 0.235207 0.686364 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7727(3) 0.38714(19) 0.71166(17) 0.0171(6) Uani 1 1 d . U . . .
H13 H 0.852512 0.410745 0.704943 0.021 Uiso 1 1 calc R U . . .
C14 C 0.6389(3) 0.2461(2) 0.71216(18) 0.0217(7) Uani 1 1 d . U . . .
H14 H 0.629459 0.175067 0.705155 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8288(3) 0.5422(2) 0.87015(19) 0.0206(6) Uani 1 1 d . U . . .
H15 H 0.894441 0.521718 0.821932 0.025 Uiso 1 1 calc R U . . .
C16 C 0.7499(3) 0.8896(2) 0.55335(18) 0.0210(7) Uani 1 1 d . U . . .
H16 H 0.777771 0.824818 0.576222 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3156(3) 0.6085(2) 0.58678(18) 0.0190(6) Uani 1 1 d . U . . .
H17 H 0.234685 0.582719 0.604829 0.023 Uiso 1 1 calc R U . . .
C18 C 0.4606(3) 0.9824(2) 0.77488(18) 0.0167(6) Uani 1 1 d . U . . .
C19 C 0.9132(3) 0.7016(2) 0.68649(19) 0.0184(6) Uani 1 1 d . U . . .
H19 H 0.898240 0.720801 0.743580 0.022 Uiso 1 1 calc R U . . .
C20 C 0.7175(3) 0.8592(2) 0.84743(18) 0.0191(6) Uani 1 1 d . U . . .
H20 H 0.651718 0.814652 0.877961 0.023 Uiso 1 1 calc R U . . .
C21 C 0.5537(3) 0.6808(2) 0.53952(18) 0.0186(6) Uani 1 1 d . U . . .
H21 H 0.635627 0.704204 0.523166 0.022 Uiso 1 1 calc R U . . .
C22 C 0.7159(3) 0.91589(19) 0.76744(18) 0.0158(6) Uani 1 1 d . U . . .
C23 C 0.8153(3) 0.9833(2) 0.72330(18) 0.0181(6) Uani 1 1 d . U . . .
H23 H 0.815956 1.022049 0.670077 0.022 Uiso 1 1 calc R U . . .
C24 C 0.6091(3) 1.0439(2) 0.57144(18) 0.0196(6) Uani 1 1 d . U . . .
H24 H 0.542197 1.083215 0.606224 0.024 Uiso 1 1 calc R U . . .
C25 C 0.9611(3) 0.6452(2) 0.51545(19) 0.0221(7) Uani 1 1 d . U . . .
H25 H 0.977046 0.626283 0.458188 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6152(3) 0.6060(2) 0.93308(18) 0.0205(6) Uani 1 1 d . U . . .
H26 H 0.537120 0.628427 0.926944 0.025 Uiso 1 1 calc R U . . .
C27 C 0.8071(3) 0.9271(2) 0.46599(19) 0.0234(7) Uani 1 1 d . U . . .
H27 H 0.873053 0.887522 0.430504 0.028 Uiso 1 1 calc R U . . .
C28 C 0.6667(3) 1.0811(2) 0.48417(19) 0.0236(7) Uani 1 1 d . U . . .
H28 H 0.638489 1.145248 0.460633 0.028 Uiso 1 1 calc R U . . .
C29 C 0.3891(3) 0.6113(2) 0.49904(18) 0.0213(7) Uani 1 1 d . U . . .
H29 H 0.357569 0.588395 0.456828 0.026 Uiso 1 1 calc R U . . .
C30 C 1.0163(3) 0.7407(2) 0.61851(19) 0.0214(7) Uani 1 1 d . U . . .
H30 H 1.069711 0.786332 0.630481 0.026 Uiso 1 1 calc R U . . .
C31 C 0.5341(3) 0.3149(2) 0.73364(18) 0.0217(7) Uani 1 1 d . U . . .
H31 H 0.454416 0.290109 0.741879 0.026 Uiso 1 1 calc R U . . .
C32 C 0.7663(3) 1.0230(2) 0.43163(19) 0.0224(7) Uani 1 1 d . U . . .
H32 H 0.805594 1.048798 0.373243 0.027 Uiso 1 1 calc R U . . .
C33 C 1.0404(3) 0.7127(2) 0.53369(19) 0.0232(7) Uani 1 1 d . U . . .
H33 H 1.109934 0.739161 0.488781 0.028 Uiso 1 1 calc R U . . .
C34 C 0.8147(3) 0.8681(2) 0.88187(19) 0.0239(7) Uani 1 1 d . U . . .
H34 H 0.814185 0.829618 0.935217 0.029 Uiso 1 1 calc R U . . .
C35 C 0.5096(3) 0.6484(2) 0.47482(19) 0.0216(7) Uani 1 1 d . U . . .
H35 H 0.560176 0.651521 0.416121 0.026 Uiso 1 1 calc R U . . .
C36 C 0.4619(3) 1.0412(2) 0.84313(19) 0.0221(7) Uani 1 1 d . U . . .
H36 H 0.531742 1.036516 0.863493 0.026 Uiso 1 1 calc R U . . .
C37 C 0.9122(3) 0.9926(2) 0.75806(19) 0.0229(7) Uani 1 1 d . U . . .
H37 H 0.977321 1.038123 0.728478 0.027 Uiso 1 1 calc R U . . .
C38 C 0.1677(3) 0.6344(2) 0.78367(19) 0.0241(7) Uani 1 1 d . U . . .
H38 H 0.111272 0.606327 0.760389 0.029 Uiso 1 1 calc R U . . .
C39 C 0.1561(3) 0.7451(2) 1.01965(19) 0.0261(7) Uani 1 1 d . U . . .
H39 H 0.081027 0.715472 1.021965 0.031 Uiso 1 1 calc R U . . .
C40 C 0.3790(3) 0.8288(2) 1.00610(19) 0.0257(7) Uani 1 1 d . U . . .
H40 H 0.455205 0.857600 1.002187 0.031 Uiso 1 1 calc R U . . .
C41 C 0.2815(3) 0.8351(2) 1.08342(19) 0.0257(7) Uani 1 1 d . U . . .
H41 H 0.291533 0.868117 1.130034 0.031 Uiso 1 1 calc R U . . .
C42 C 0.3545(3) 0.9894(2) 0.7472(2) 0.0273(7) Uani 1 1 d . U . . .
H42 H 0.351205 0.948360 0.702963 0.033 Uiso 1 1 calc R U . . .
C43 C 0.7477(3) 0.5647(2) 1.0255(2) 0.0309(8) Uani 1 1 d . U . . .
H43 H 0.759947 0.561706 1.080739 0.037 Uiso 1 1 calc R U . . .
C44 C 0.1687(3) 0.7915(2) 1.0903(2) 0.0290(8) Uani 1 1 d . U . . .
H44 H 0.101782 0.793459 1.142309 0.035 Uiso 1 1 calc R U . . .
C45 C 0.2556(3) 1.1157(2) 0.8521(2) 0.0282(7) Uani 1 1 d . U . . .
H45 H 0.187711 1.160773 0.877596 0.034 Uiso 1 1 calc R U . . .
C46 C 0.9133(3) 0.9340(2) 0.8374(2) 0.0256(7) Uani 1 1 d . U . . .
H46 H 0.979581 0.939226 0.860157 0.031 Uiso 1 1 calc R U . . .
C47 C 0.6329(3) 0.5985(2) 1.0155(2) 0.0279(7) Uani 1 1 d . U . . .
H47 H 0.566854 0.616453 1.064487 0.034 Uiso 1 1 calc R U . . .
C48 C 0.3590(3) 1.1070(2) 0.8810(2) 0.0264(7) Uani 1 1 d . U . . .
H48 H 0.360562 1.145994 0.926870 0.032 Uiso 1 1 calc R U . . .
C49 C 0.8450(3) 0.5352(2) 0.9530(2) 0.0294(7) Uani 1 1 d . U . . .
H49 H 0.921896 0.510476 0.960128 0.035 Uiso 1 1 calc R U . . .
C50 C 0.2527(3) 1.0567(2) 0.7845(2) 0.0324(8) Uani 1 1 d . U . . .
H50 H 0.182797 1.062193 0.764220 0.039 Uiso 1 1 calc R U . . .
Cl1 Cl 0.87849(7) 0.64793(6) 0.26999(5) 0.02730(19) Uani 1 1 d . U . . .
O1 O 0.92402(19) 0.55567(15) 0.31474(14) 0.0290(5) Uani 1 1 d . U . . .
O2 O 0.9286(2) 0.74308(17) 0.28791(15) 0.0457(7) Uani 1 1 d . U . . .
O3 O 0.7454(2) 0.6516(2) 0.29860(19) 0.0681(9) Uani 1 1 d . U . . .
O4 O 0.9229(2) 0.64035(17) 0.17607(14) 0.0372(6) Uani 1 1 d . U . . .


_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 P1 2.2478(8) . ?
Cu1 P2 2.2468(7) . ?
Cu1 N1 2.120(2) . ?
Cu1 N2 2.097(2) . ?
P1 C6 1.828(3) . ?
P1 C8 1.830(3) . ?
P1 C9 1.819(3) . ?
P2 C4 1.829(3) . ?
P2 C18 1.825(3) . ?
P2 C22 1.828(3) . ?
N1 C5 1.351(3) . ?
N1 C21 1.344(3) . ?
N2 N3 1.342(3) . ?
N2 C1 1.337(3) . ?
N3 N4 1.345(3) . ?
N3 C10 1.439(4) . ?
N4 C38 1.335(4) . ?
N5 C10 1.323(4) . ?
N5 C40 1.338(4) . ?
C1 C5 1.460(3) . ?
C1 C38 1.373(4) . ?
C4 C16 1.398(4) . ?
C4 C24 1.393(4) . ?
C5 C17 1.378(4) . ?
C6 C7 1.398(4) . ?
C6 C19 1.396(4) . ?
C7 H7 0.9300 . ?
C7 C25 1.387(4) . ?
C8 C11 1.392(4) . ?
C8 C13 1.401(4) . ?
C9 C15 1.394(4) . ?
C9 C26 1.401(4) . ?
C10 C39 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C31 1.387(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(4) . ?
C12 C14 1.377(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C31 1.385(4) . ?
C15 H15 0.9300 . ?
C15 C49 1.381(4) . ?
C16 H16 0.9300 . ?
C16 C27 1.385(4) . ?
C17 H17 0.9300 . ?
C17 C29 1.384(4) . ?
C18 C36 1.387(4) . ?
C18 C42 1.383(4) . ?
C19 H19 0.9300 . ?
C19 C30 1.389(4) . ?
C20 H20 0.9300 . ?
C20 C22 1.396(4) . ?
C20 C34 1.378(4) . ?
C21 H21 0.9300 . ?
C21 C35 1.382(4) . ?
C22 C23 1.400(4) . ?
C23 H23 0.9300 . ?
C23 C37 1.378(4) . ?
C24 H24 0.9300 . ?
C24 C28 1.383(4) . ?
C25 H25 0.9300 . ?
C25 C33 1.382(4) . ?
C26 H26 0.9300 . ?
C26 C47 1.382(4) . ?
C27 H27 0.9300 . ?
C27 C32 1.379(4) . ?
C28 H28 0.9300 . ?
C28 C32 1.386(4) . ?
C29 H29 0.9300 . ?
C29 C35 1.380(4) . ?
C30 H30 0.9300 . ?
C30 C33 1.376(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C46 1.384(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C48 1.387(4) . ?
C37 H37 0.9300 . ?
C37 C46 1.396(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C44 1.374(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(4) . ?
C41 H41 0.9300 . ?
C41 C44 1.377(4) . ?
C42 H42 0.9300 . ?
C42 C50 1.388(4) . ?
C43 H43 0.9300 . ?
C43 C47 1.374(5) . ?
C43 C49 1.386(4) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C48 1.365(4) . ?
C45 C50 1.384(4) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
Cl1 O1 1.442(2) . ?
Cl1 O2 1.448(2) . ?
Cl1 O3 1.413(2) . ?
Cl1 O4 1.437(2) . ?

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 P1 116.07(3) . . ?
N1 Cu1 P1 106.59(6) . . ?
N1 Cu1 P2 113.67(6) . . ?
N2 Cu1 P1 121.15(6) . . ?
N2 Cu1 P2 114.25(6) . . ?
N2 Cu1 N1 78.32(8) . . ?
C6 P1 Cu1 106.67(9) . . ?
C6 P1 C8 102.92(11) . . ?
C8 P1 Cu1 118.67(9) . . ?
C9 P1 Cu1 117.91(9) . . ?
C9 P1 C6 106.48(13) . . ?
C9 P1 C8 102.69(12) . . ?
C4 P2 Cu1 112.53(8) . . ?
C18 P2 Cu1 114.88(9) . . ?
C18 P2 C4 105.33(12) . . ?
C18 P2 C22 104.56(12) . . ?
C22 P2 Cu1 116.04(9) . . ?
C22 P2 C4 102.14(13) . . ?
C5 N1 Cu1 114.41(16) . . ?
C21 N1 Cu1 128.47(19) . . ?
C21 N1 C5 117.0(2) . . ?
N3 N2 Cu1 143.14(18) . . ?
C1 N2 Cu1 113.03(16) . . ?
C1 N2 N3 103.8(2) . . ?
N2 N3 N4 113.8(2) . . ?
N2 N3 C10 124.1(2) . . ?
N4 N3 C10 122.0(2) . . ?
C38 N4 N3 104.0(2) . . ?
C10 N5 C40 115.7(2) . . ?
N2 C1 C5 119.1(2) . . ?
N2 C1 C38 109.4(2) . . ?
C38 C1 C5 131.3(3) . . ?
C16 C4 P2 115.6(2) . . ?
C24 C4 P2 125.8(2) . . ?
C24 C4 C16 118.6(3) . . ?
N1 C5 C1 114.2(2) . . ?
N1 C5 C17 123.5(2) . . ?
C17 C5 C1 122.3(2) . . ?
C7 C6 P1 119.7(2) . . ?
C19 C6 P1 121.3(2) . . ?
C19 C6 C7 118.5(2) . . ?
C6 C7 H7 119.5 . . ?
C25 C7 C6 120.9(3) . . ?
C25 C7 H7 119.5 . . ?
C11 C8 P1 119.61(19) . . ?
C11 C8 C13 119.4(2) . . ?
C13 C8 P1 120.9(2) . . ?
C15 C9 P1 123.9(2) . . ?
C15 C9 C26 118.7(3) . . ?
C26 C9 P1 117.3(2) . . ?
N5 C10 N3 115.6(2) . . ?
N5 C10 C39 125.5(3) . . ?
C39 C10 N3 118.9(3) . . ?
C8 C11 H11 119.8 . . ?
C31 C11 C8 120.4(2) . . ?
C31 C11 H11 119.8 . . ?
C13 C12 H12 119.7 . . ?
C14 C12 H12 119.7 . . ?
C14 C12 C13 120.6(3) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 C8 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C12 C14 H14 119.8 . . ?
C12 C14 C31 120.5(2) . . ?
C31 C14 H14 119.8 . . ?
C9 C15 H15 119.9 . . ?
C49 C15 C9 120.1(3) . . ?
C49 C15 H15 119.9 . . ?
C4 C16 H16 119.7 . . ?
C27 C16 C4 120.7(3) . . ?
C27 C16 H16 119.7 . . ?
C5 C17 H17 120.9 . . ?
C5 C17 C29 118.3(3) . . ?
C29 C17 H17 120.9 . . ?
C36 C18 P2 123.3(2) . . ?
C42 C18 P2 117.9(2) . . ?
C42 C18 C36 118.8(2) . . ?
C6 C19 H19 120.0 . . ?
C30 C19 C6 120.0(3) . . ?
C30 C19 H19 120.0 . . ?
C22 C20 H20 119.5 . . ?
C34 C20 H20 119.5 . . ?
C34 C20 C22 121.1(3) . . ?
N1 C21 H21 118.4 . . ?
N1 C21 C35 123.1(3) . . ?
C35 C21 H21 118.4 . . ?
C20 C22 P2 118.0(2) . . ?
C20 C22 C23 118.3(3) . . ?
C23 C22 P2 123.6(2) . . ?
C22 C23 H23 119.7 . . ?
C37 C23 C22 120.6(3) . . ?
C37 C23 H23 119.7 . . ?
C4 C24 H24 119.8 . . ?
C28 C24 C4 120.4(2) . . ?
C28 C24 H24 119.8 . . ?
C7 C25 H25 120.0 . . ?
C33 C25 C7 119.9(3) . . ?
C33 C25 H25 120.0 . . ?
C9 C26 H26 119.8 . . ?
C47 C26 C9 120.4(3) . . ?
C47 C26 H26 119.8 . . ?
C16 C27 H27 120.0 . . ?
C32 C27 C16 120.0(2) . . ?
C32 C27 H27 120.0 . . ?
C24 C28 H28 119.9 . . ?
C24 C28 C32 120.3(3) . . ?
C32 C28 H28 119.9 . . ?
C17 C29 H29 120.3 . . ?
C35 C29 C17 119.3(3) . . ?
C35 C29 H29 120.3 . . ?
C19 C30 H30 119.6 . . ?
C33 C30 C19 120.9(3) . . ?
C33 C30 H30 119.6 . . ?
C11 C31 H31 120.2 . . ?
C14 C31 C11 119.5(3) . . ?
C14 C31 H31 120.2 . . ?
C27 C32 C28 120.0(3) . . ?
C27 C32 H32 120.0 . . ?
C28 C32 H32 120.0 . . ?
C25 C33 H33 120.1 . . ?
C30 C33 C25 119.8(3) . . ?
C30 C33 H33 120.1 . . ?
C20 C34 H34 119.9 . . ?
C20 C34 C46 120.2(3) . . ?
C46 C34 H34 119.9 . . ?
C21 C35 H35 120.6 . . ?
C29 C35 C21 118.7(3) . . ?
C29 C35 H35 120.6 . . ?
C18 C36 H36 120.0 . . ?
C48 C36 C18 119.9(3) . . ?
C48 C36 H36 120.0 . . ?
C23 C37 H37 119.8 . . ?
C23 C37 C46 120.4(3) . . ?
C46 C37 H37 119.8 . . ?
N4 C38 C1 108.9(3) . . ?
N4 C38 H38 125.5 . . ?
C1 C38 H38 125.5 . . ?
C10 C39 H39 121.5 . . ?
C44 C39 C10 117.0(3) . . ?
C44 C39 H39 121.5 . . ?
N5 C40 H40 118.1 . . ?
N5 C40 C41 123.8(3) . . ?
C41 C40 H40 118.1 . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C44 118.6(3) . . ?
C44 C41 H41 120.7 . . ?
C18 C42 H42 119.6 . . ?
C18 C42 C50 120.9(3) . . ?
C50 C42 H42 119.6 . . ?
C47 C43 H43 120.1 . . ?
C47 C43 C49 119.8(3) . . ?
C49 C43 H43 120.1 . . ?
C39 C44 C41 119.3(3) . . ?
C39 C44 H44 120.4 . . ?
C41 C44 H44 120.4 . . ?
C48 C45 H45 120.3 . . ?
C48 C45 C50 119.4(3) . . ?
C50 C45 H45 120.3 . . ?
C34 C46 C37 119.4(3) . . ?
C34 C46 H46 120.3 . . ?
C37 C46 H46 120.3 . . ?
C26 C47 H47 119.9 . . ?
C43 C47 C26 120.3(3) . . ?
C43 C47 H47 119.9 . . ?
C36 C48 H48 119.4 . . ?
C45 C48 C36 121.2(3) . . ?
C45 C48 H48 119.4 . . ?
C15 C49 C43 120.5(3) . . ?
C15 C49 H49 119.7 . . ?
C43 C49 H49 119.7 . . ?
C42 C50 H50 120.1 . . ?
C45 C50 C42 119.8(3) . . ?
C45 C50 H50 120.1 . . ?
O1 Cl1 O2 108.93(14) . . ?
O3 Cl1 O1 109.43(14) . . ?
O3 Cl1 O2 111.72(17) . . ?
O3 Cl1 O4 109.17(17) . . ?
O4 Cl1 O1 109.47(13) . . ?
O4 Cl1 O2 108.08(14) . . ?

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 P1 C6 C7 -82.1(2) . . . . ?
Cu1 P1 C6 C19 89.3(2) . . . . ?
Cu1 P1 C8 C11 -26.5(2) . . . . ?
Cu1 P1 C8 C13 156.74(18) . . . . ?
Cu1 P1 C9 C15 -153.0(2) . . . . ?
Cu1 P1 C9 C26 27.9(2) . . . . ?
Cu1 P2 C4 C16 -52.8(2) . . . . ?
Cu1 P2 C4 C24 128.9(2) . . . . ?
Cu1 P2 C18 C36 119.5(2) . . . . ?
Cu1 P2 C18 C42 -57.7(3) . . . . ?
Cu1 P2 C22 C20 -40.9(2) . . . . ?
Cu1 P2 C22 C23 134.92(19) . . . . ?
Cu1 N1 C5 C1 7.6(3) . . . . ?
Cu1 N1 C5 C17 -175.6(2) . . . . ?
Cu1 N1 C21 C35 176.94(19) . . . . ?
Cu1 N2 N3 N4 -175.3(2) . . . . ?
Cu1 N2 N3 C10 8.3(4) . . . . ?
Cu1 N2 C1 C5 -6.9(3) . . . . ?
Cu1 N2 C1 C38 176.92(18) . . . . ?
P1 C6 C7 C25 171.3(2) . . . . ?
P1 C6 C19 C30 -171.1(2) . . . . ?
P1 C8 C11 C31 -175.8(2) . . . . ?
P1 C8 C13 C12 177.0(2) . . . . ?
P1 C9 C15 C49 178.3(2) . . . . ?
P1 C9 C26 C47 -178.2(2) . . . . ?
P2 C4 C16 C27 -177.3(2) . . . . ?
P2 C4 C24 C28 177.1(2) . . . . ?
P2 C18 C36 C48 -178.5(2) . . . . ?
P2 C18 C42 C50 179.7(2) . . . . ?
P2 C22 C23 C37 -175.49(19) . . . . ?
N1 C5 C17 C29 -2.1(4) . . . . ?
N1 C21 C35 C29 -1.5(4) . . . . ?
N2 N3 N4 C38 -1.0(3) . . . . ?
N2 N3 C10 N5 0.3(4) . . . . ?
N2 N3 C10 C39 179.8(2) . . . . ?
N2 C1 C5 N1 -0.5(3) . . . . ?
N2 C1 C5 C17 -177.3(2) . . . . ?
N2 C1 C38 N4 0.1(3) . . . . ?
N3 N2 C1 C5 175.5(2) . . . . ?
N3 N2 C1 C38 -0.7(3) . . . . ?
N3 N4 C38 C1 0.5(3) . . . . ?
N3 C10 C39 C44 -178.6(3) . . . . ?
N4 N3 C10 N5 -175.8(2) . . . . ?
N4 N3 C10 C39 3.7(4) . . . . ?
N5 C10 C39 C44 0.8(4) . . . . ?
N5 C40 C41 C44 0.8(5) . . . . ?
C1 N2 N3 N4 1.1(3) . . . . ?
C1 N2 N3 C10 -175.3(2) . . . . ?
C1 C5 C17 C29 174.5(2) . . . . ?
C4 P2 C18 C36 -116.0(2) . . . . ?
C4 P2 C18 C42 66.7(3) . . . . ?
C4 P2 C22 C20 -163.66(19) . . . . ?
C4 P2 C22 C23 12.2(2) . . . . ?
C4 C16 C27 C32 0.0(4) . . . . ?
C4 C24 C28 C32 0.2(4) . . . . ?
C5 N1 C21 C35 0.6(4) . . . . ?
C5 C1 C38 N4 -175.4(3) . . . . ?
C5 C17 C29 C35 1.1(4) . . . . ?
C6 P1 C8 C11 -144.0(2) . . . . ?
C6 P1 C8 C13 39.3(2) . . . . ?
C6 P1 C9 C15 -33.4(3) . . . . ?
C6 P1 C9 C26 147.6(2) . . . . ?
C6 C7 C25 C33 0.2(4) . . . . ?
C6 C19 C30 C33 -0.4(4) . . . . ?
C7 C6 C19 C30 0.4(4) . . . . ?
C7 C25 C33 C30 -0.2(4) . . . . ?
C8 P1 C6 C7 43.5(2) . . . . ?
C8 P1 C6 C19 -145.1(2) . . . . ?
C8 P1 C9 C15 74.4(2) . . . . ?
C8 P1 C9 C26 -104.6(2) . . . . ?
C8 C11 C31 C14 -1.5(4) . . . . ?
C9 P1 C6 C7 151.1(2) . . . . ?
C9 P1 C6 C19 -37.5(2) . . . . ?
C9 P1 C8 C11 105.5(2) . . . . ?
C9 P1 C8 C13 -71.2(2) . . . . ?
C9 C15 C49 C43 0.5(4) . . . . ?
C9 C26 C47 C43 -0.5(4) . . . . ?
C10 N3 N4 C38 175.5(2) . . . . ?
C10 N5 C40 C41 0.5(4) . . . . ?
C10 C39 C44 C41 0.5(4) . . . . ?
C11 C8 C13 C12 0.3(4) . . . . ?
C12 C14 C31 C11 0.9(4) . . . . ?
C13 C8 C11 C31 1.0(4) . . . . ?
C13 C12 C14 C31 0.3(4) . . . . ?
C14 C12 C13 C8 -0.9(4) . . . . ?
C15 C9 C26 C47 2.7(4) . . . . ?
C16 C4 C24 C28 -1.2(4) . . . . ?
C16 C27 C32 C28 -1.0(4) . . . . ?
C17 C29 C35 C21 0.6(4) . . . . ?
C18 P2 C4 C16 -178.7(2) . . . . ?
C18 P2 C4 C24 3.0(3) . . . . ?
C18 P2 C22 C20 86.8(2) . . . . ?
C18 P2 C22 C23 -97.4(2) . . . . ?
C18 C36 C48 C45 -0.2(4) . . . . ?
C18 C42 C50 C45 -1.8(5) . . . . ?
C19 C6 C7 C25 -0.3(4) . . . . ?
C19 C30 C33 C25 0.2(4) . . . . ?
C20 C22 C23 C37 0.3(4) . . . . ?
C20 C34 C46 C37 0.9(4) . . . . ?
C21 N1 C5 C1 -175.5(2) . . . . ?
C21 N1 C5 C17 1.3(4) . . . . ?
C22 P2 C4 C16 72.3(2) . . . . ?
C22 P2 C4 C24 -106.0(3) . . . . ?
C22 P2 C18 C36 -8.8(3) . . . . ?
C22 P2 C18 C42 174.0(2) . . . . ?
C22 C20 C34 C46 0.1(4) . . . . ?
C22 C23 C37 C46 0.7(4) . . . . ?
C23 C37 C46 C34 -1.3(4) . . . . ?
C24 C4 C16 C27 1.1(4) . . . . ?
C24 C28 C32 C27 1.0(4) . . . . ?
C26 C9 C15 C49 -2.7(4) . . . . ?
C34 C20 C22 P2 175.35(19) . . . . ?
C34 C20 C22 C23 -0.7(4) . . . . ?
C36 C18 C42 C50 2.3(4) . . . . ?
C38 C1 C5 N1 174.7(3) . . . . ?
C38 C1 C5 C17 -2.1(4) . . . . ?
C40 N5 C10 N3 178.2(2) . . . . ?
C40 N5 C10 C39 -1.3(4) . . . . ?
C40 C41 C44 C39 -1.3(5) . . . . ?
C42 C18 C36 C48 -1.3(4) . . . . ?
C47 C43 C49 C15 1.8(5) . . . . ?
C48 C45 C50 C42 0.2(5) . . . . ?
C49 C43 C47 C26 -1.8(5) . . . . ?
C50 C45 C48 C36 0.8(5) . . . . ?

_olex2_date_sample_data_collection 2017-11-15
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.157
_oxdiff_exptl_absorpt_empirical_full_min 0.842
####################################################################### 
# 
# 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_l4-cu
_database_code_depnum_ccdc_archive 'CCDC 2194954'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H39 Cu N5 P2, Cl O4'
_chemical_formula_sum            'C48 H39 Cl Cu N5 O4 P2'
_chemical_formula_weight         910.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5602(10)
_cell_length_b                   12.5310(11)
_cell_length_c                   16.7292(15)
_cell_angle_alpha                73.984(8)
_cell_angle_beta                 76.055(7)
_cell_angle_gamma                68.717(8)
_cell_volume                     2143.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    293.87(10)
_cell_measurement_theta_max      28.4210
_cell_measurement_theta_min      2.5640
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23586
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.914
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.87(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 101.00   1.00    8.00    --   11.74 178.00   0.00   66
  2  ω    -60.00  40.00   1.00    8.00    --   11.74 -57.00  30.00  100
  3  ω    -21.00  88.00   1.00    8.00    --   11.74  77.00 -60.00  109
  4  ω    -16.00  85.00   1.00    8.00    --   11.74  57.00-180.00  101
  5  ω    -13.00  24.00   1.00    8.00    --   11.74  37.00  90.00   37
  6  ω    -20.00  53.00   1.00    8.00    --   11.74 -99.00-180.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0367427000
_diffrn_orient_matrix_UB_12      0.0219649000
_diffrn_orient_matrix_UB_13      -0.0328890000
_diffrn_orient_matrix_UB_21      0.0457912000
_diffrn_orient_matrix_UB_22      0.0250596000
_diffrn_orient_matrix_UB_23      -0.0261029000
_diffrn_orient_matrix_UB_31      0.0316076000
_diffrn_orient_matrix_UB_32      -0.0524136000
_diffrn_orient_matrix_UB_33      -0.0152345000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6261
_reflns_number_total             7536
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 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    ?
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         7536
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.087
_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)+(0.0633P)²+1.9226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1315
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl1-O4 = Cl1-O1A
 1.42 with sigma of 0.01
3. Rigid body (RIGU) restrains
 O1, O3, O4, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1A, O3A, O4A, O2A, Cl1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
;
_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 0.69333(3) 0.63547(3) 0.26587(2) 0.01980(13) Uani 1 1 d . . . . .
P1 P 0.88760(7) 0.50453(7) 0.26575(5) 0.01911(19) Uani 1 1 d . . . . .
P2 P 0.61488(8) 0.77825(7) 0.15730(5) 0.01960(19) Uani 1 1 d . . . . .
N1 N 0.5965(3) 0.7124(2) 0.37005(16) 0.0233(6) Uani 1 1 d . . . . .
N2 N 0.5651(2) 0.5416(2) 0.31811(16) 0.0219(6) Uani 1 1 d . . . . .
N3 N 0.5420(2) 0.4524(2) 0.30545(17) 0.0256(6) Uani 1 1 d . . . . .
N4 N 0.4458(2) 0.4349(2) 0.36635(17) 0.0242(6) Uani 1 1 d . . . . .
N5 N 0.2929(3) 0.3460(3) 0.42624(19) 0.0330(7) Uani 1 1 d . . . . .
C1 C 0.5844(3) 0.7222(3) 0.07694(18) 0.0188(6) Uani 1 1 d . . . . .
C2 C 0.7081(3) 0.8737(2) 0.0984(2) 0.0209(7) Uani 1 1 d . . . . .
C3 C 0.9173(3) 0.4112(2) 0.19075(19) 0.0212(7) Uani 1 1 d . . . . .
C4 C 0.4937(3) 0.6805(3) 0.41070(19) 0.0232(7) Uani 1 1 d . . . . .
C5 C 0.4607(3) 0.8837(3) 0.18870(19) 0.0252(7) Uani 1 1 d . . . . .
C6 C 0.4069(3) 0.5128(3) 0.41764(19) 0.0216(7) Uani 1 1 d . . . . .
H6 H 0.342392 0.518696 0.463463 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4839(3) 0.5802(3) 0.38660(18) 0.0196(7) Uani 1 1 d . . . . .
C8 C 0.9105(3) 0.4041(3) 0.36852(19) 0.0218(7) Uani 1 1 d . . . . .
C9 C 1.0230(3) 0.5579(3) 0.23791(19) 0.0247(7) Uani 1 1 d . . . . .
C10 C 0.7492(4) 0.9277(3) 0.1445(2) 0.0310(8) Uani 1 1 d . . . . .
H10 H 0.730546 0.912537 0.202988 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7394(3) 0.8961(3) 0.0112(2) 0.0225(7) Uani 1 1 d . . . . .
H11 H 0.714492 0.859660 -0.020064 0.027 Uiso 1 1 calc R U . . .
C12 C 0.6630(3) 0.6131(3) 0.0613(2) 0.0257(7) Uani 1 1 d . . . . .
H12 H 0.728351 0.570345 0.092068 0.031 Uiso 1 1 calc R U . . .
C13 C 1.0176(3) 0.3492(3) 0.0593(2) 0.0337(8) Uani 1 1 d . . . . .
H13 H 1.079081 0.349175 0.011828 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8956(3) 0.4558(3) 0.4359(2) 0.0269(7) Uani 1 1 d . . . . .
H14 H 0.876874 0.536552 0.426889 0.032 Uiso 1 1 calc R U . . .
C15 C 0.9352(3) 0.2834(3) 0.3833(2) 0.0276(7) Uani 1 1 d . . . . .
H15 H 0.944472 0.247981 0.339086 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8347(3) 0.3480(3) 0.2014(2) 0.0289(8) Uani 1 1 d . . . . .
H16 H 0.772762 0.347691 0.248660 0.035 Uiso 1 1 calc R U . . .
C17 C 0.9462(3) 0.2158(3) 0.4641(2) 0.0329(8) Uani 1 1 d . . . . .
H17 H 0.961981 0.135399 0.473956 0.039 Uiso 1 1 calc R U . . .
C18 C 1.0086(3) 0.4114(3) 0.1187(2) 0.0253(7) Uani 1 1 d . . . . .
H18 H 1.063697 0.453512 0.110489 0.030 Uiso 1 1 calc R U . . .
C19 C 0.9351(4) 0.2872(3) 0.0707(2) 0.0358(9) Uani 1 1 d . . . . .
H19 H 0.940544 0.246356 0.030492 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4352(3) 1.0043(3) 0.1667(2) 0.0300(8) Uani 1 1 d . . . . .
H20 H 0.497186 1.035733 0.134023 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4030(3) 0.7401(3) 0.4688(2) 0.0319(8) Uani 1 1 d . . . . .
H21 H 0.334033 0.715736 0.496476 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3986(3) 0.3406(3) 0.3727(2) 0.0292(8) Uani 1 1 d . . . . .
C23 C 0.4667(3) 0.7380(3) -0.0293(2) 0.0334(8) Uani 1 1 d . . . . .
H23 H 0.400092 0.779425 -0.059205 0.040 Uiso 1 1 calc R U . . .
C24 C 0.4858(3) 0.7846(3) 0.0307(2) 0.0255(7) Uani 1 1 d . . . . .
H24 H 0.432786 0.857608 0.040288 0.031 Uiso 1 1 calc R U . . .
C25 C 1.1463(3) 0.4830(4) 0.2383(2) 0.0338(8) Uani 1 1 d . . . . .
H25 H 1.162099 0.402537 0.256174 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6445(3) 0.5677(3) 0.0003(2) 0.0318(8) Uani 1 1 d . . . . .
H26 H 0.698107 0.495316 -0.010181 0.038 Uiso 1 1 calc R U . . .
C27 C 0.8173(4) 1.0033(3) 0.1034(2) 0.0364(9) Uani 1 1 d . . . . .
H27 H 0.844652 1.038467 0.134191 0.044 Uiso 1 1 calc R U . . .
C28 C 0.8076(3) 0.9724(3) -0.0297(2) 0.0294(8) Uani 1 1 d . . . . .
H28 H 0.828052 0.986878 -0.088070 0.035 Uiso 1 1 calc R U . . .
C29 C 0.9087(3) 0.3880(3) 0.5163(2) 0.0308(8) Uani 1 1 d . . . . .
H29 H 0.900752 0.422899 0.560524 0.037 Uiso 1 1 calc R U . . .
C30 C 0.8449(3) 1.0268(3) 0.0164(2) 0.0331(8) Uani 1 1 d . . . . .
H30 H 0.888736 1.079303 -0.011204 0.040 Uiso 1 1 calc R U . . .
C31 C 0.8448(3) 0.2860(3) 0.1419(2) 0.0342(9) Uani 1 1 d . . . . .
H31 H 0.790491 0.243257 0.149783 0.041 Uiso 1 1 calc R U . . .
C32 C 0.3658(3) 0.8390(3) 0.2375(2) 0.0328(8) Uani 1 1 d . . . . .
H32 H 0.381788 0.758430 0.253207 0.039 Uiso 1 1 calc R U . . .
C33 C 0.9334(3) 0.2684(3) 0.5304(2) 0.0342(9) Uani 1 1 d . . . . .
H33 H 0.941644 0.222992 0.584311 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5463(3) 0.6303(3) -0.0449(2) 0.0329(8) Uani 1 1 d . . . . .
H34 H 0.533717 0.599833 -0.085721 0.040 Uiso 1 1 calc R U . . .
C35 C 0.3163(4) 1.0788(3) 0.1934(2) 0.0400(10) Uani 1 1 d . . . . .
H35 H 0.300088 1.159497 0.178487 0.048 Uiso 1 1 calc R U . . .
C36 C 0.6101(4) 0.8051(3) 0.3875(2) 0.0333(8) Uani 1 1 d . . . . .
H36 H 0.681323 0.826656 0.361348 0.040 Uiso 1 1 calc R U . . .
C37 C 0.4188(4) 0.8372(3) 0.4842(2) 0.0453(11) Uani 1 1 d . . . . .
H37 H 0.359704 0.879505 0.522137 0.054 Uiso 1 1 calc R U . . .
C38 C 0.2472(4) 0.9138(4) 0.2629(2) 0.0427(10) Uani 1 1 d . . . . .
H38 H 0.184074 0.883021 0.294330 0.051 Uiso 1 1 calc R U . . .
C39 C 1.0016(4) 0.6770(4) 0.2140(3) 0.0471(11) Uani 1 1 d . . . . .
H39 H 0.919658 0.727984 0.214589 0.057 Uiso 1 1 calc R U . . .
C40 C 0.5222(4) 0.8698(3) 0.4428(2) 0.0468(11) Uani 1 1 d . . . . .
H40 H 0.533154 0.935248 0.451857 0.056 Uiso 1 1 calc R U . . .
C41 C 0.2235(4) 1.0339(4) 0.2415(2) 0.0468(11) Uani 1 1 d . . . . .
H41 H 0.145112 1.083909 0.259508 0.056 Uiso 1 1 calc R U . . .
C42 C 0.4655(3) 0.2549(3) 0.3266(2) 0.0382(9) Uani 1 1 d . . . . .
H42 H 0.540581 0.256285 0.290893 0.046 Uiso 1 1 calc R U . . .
C43 C 0.2462(3) 0.2592(3) 0.4348(3) 0.0417(10) Uani 1 1 d . . . . .
H43 H 0.171843 0.259579 0.471788 0.050 Uiso 1 1 calc R U . . .
C44 C 1.2455(4) 0.5283(5) 0.2122(2) 0.0515(12) Uani 1 1 d . . . . .
H44 H 1.327675 0.478027 0.211803 0.062 Uiso 1 1 calc R U . . .
C45 C 0.4142(4) 0.1670(4) 0.3365(3) 0.0470(11) Uani 1 1 d . . . . .
H45 H 0.454073 0.107334 0.306742 0.056 Uiso 1 1 calc R U . . .
C46 C 0.3029(4) 0.1689(4) 0.3913(3) 0.0499(11) Uani 1 1 d . . . . .
H46 H 0.266875 0.110778 0.398802 0.060 Uiso 1 1 calc R U . . .
C47 C 1.2228(6) 0.6476(6) 0.1868(3) 0.0752(19) Uani 1 1 d . . . . .
H47 H 1.289578 0.677672 0.168358 0.090 Uiso 1 1 calc R U . . .
C48 C 1.1020(6) 0.7212(5) 0.1890(3) 0.0749(17) Uani 1 1 d . . . . .
H48 H 1.086689 0.801775 0.173625 0.090 Uiso 1 1 calc R U . . .
Cl1 Cl 0.84125(7) 0.99743(7) 0.33844(5) 0.02460(19) Uani 1 1 d D . . . .
O1 O 0.8611(9) 0.8805(6) 0.3332(6) 0.054(2) Uani 0.499(8) 1 d . . P A 1
O2 O 0.8442(6) 1.0032(5) 0.4217(3) 0.044(2) Uani 0.499(8) 1 d . . P A 1
O3 O 0.9375(6) 1.0366(6) 0.2802(5) 0.064(2) Uani 0.499(8) 1 d . . P A 1
O4 O 0.7237(14) 1.0616(13) 0.3081(16) 0.058(5) Uani 0.499(8) 1 d D . P A 1
O1A O 0.7435(16) 1.0872(14) 0.2988(18) 0.074(5) Uani 0.501(8) 1 d D . P A 2
O2A O 0.9145(7) 0.9046(6) 0.2950(4) 0.0439(18) Uani 0.501(8) 1 d . . P A 2
O3A O 0.9224(8) 1.0517(7) 0.3485(6) 0.085(3) Uani 0.501(8) 1 d . . P A 2
O4A O 0.7877(5) 0.9448(5) 0.4207(3) 0.0406(19) Uani 0.501(8) 1 d . . 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 P1 2.2495(9) . ?
Cu1 P2 2.2683(9) . ?
Cu1 N1 2.103(3) . ?
Cu1 N2 2.103(3) . ?
P1 C3 1.835(3) . ?
P1 C8 1.842(3) . ?
P1 C9 1.831(3) . ?
P2 C1 1.831(3) . ?
P2 C2 1.826(3) . ?
P2 C5 1.849(3) . ?
N1 C4 1.356(4) . ?
N1 C36 1.342(4) . ?
N2 N3 1.319(4) . ?
N2 C7 1.373(4) . ?
N3 N4 1.353(4) . ?
N4 C6 1.359(4) . ?
N4 C22 1.441(4) . ?
N5 C22 1.322(4) . ?
N5 C43 1.340(4) . ?
C1 C12 1.394(4) . ?
C1 C24 1.397(4) . ?
C2 C10 1.406(4) . ?
C2 C11 1.390(4) . ?
C3 C16 1.401(4) . ?
C3 C18 1.398(5) . ?
C4 C7 1.469(4) . ?
C4 C21 1.394(5) . ?
C5 C20 1.388(5) . ?
C5 C32 1.395(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.363(4) . ?
C8 C14 1.397(5) . ?
C8 C15 1.394(4) . ?
C9 C25 1.394(5) . ?
C9 C39 1.378(5) . ?
C10 H10 0.9300 . ?
C10 C27 1.382(5) . ?
C11 H11 0.9300 . ?
C11 C28 1.389(4) . ?
C12 H12 0.9300 . ?
C12 C26 1.386(5) . ?
C13 H13 0.9300 . ?
C13 C18 1.386(5) . ?
C13 C19 1.385(5) . ?
C14 H14 0.9300 . ?
C14 C29 1.388(5) . ?
C15 H15 0.9300 . ?
C15 C17 1.390(5) . ?
C16 H16 0.9300 . ?
C16 C31 1.383(5) . ?
C17 H17 0.9300 . ?
C17 C33 1.393(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C31 1.382(5) . ?
C20 H20 0.9300 . ?
C20 C35 1.401(5) . ?
C21 H21 0.9300 . ?
C21 C37 1.391(5) . ?
C22 C42 1.384(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(5) . ?
C23 C34 1.384(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C44 1.386(5) . ?
C26 H26 0.9300 . ?
C26 C34 1.385(5) . ?
C27 H27 0.9300 . ?
C27 C30 1.384(5) . ?
C28 H28 0.9300 . ?
C28 C30 1.381(5) . ?
C29 H29 0.9300 . ?
C29 C33 1.381(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C38 1.395(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C41 1.374(6) . ?
C36 H36 0.9300 . ?
C36 C40 1.381(5) . ?
C37 H37 0.9300 . ?
C37 C40 1.369(6) . ?
C38 H38 0.9300 . ?
C38 C41 1.386(6) . ?
C39 H39 0.9300 . ?
C39 C48 1.392(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C45 1.385(5) . ?
C43 H43 0.9300 . ?
C43 C46 1.387(5) . ?
C44 H44 0.9300 . ?
C44 C47 1.379(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(6) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.364(8) . ?
C48 H48 0.9300 . ?
Cl1 O1 1.422(6) . ?
Cl1 O2 1.424(5) . ?
Cl1 O3 1.428(6) . ?
Cl1 O4 1.437(7) . ?
Cl1 O1A 1.417(8) . ?
Cl1 O2A 1.432(6) . ?
Cl1 O3A 1.405(6) . ?
Cl1 O4A 1.448(5) . ?

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 P2 127.86(3) . . ?
N1 Cu1 P1 121.79(8) . . ?
N1 Cu1 P2 101.90(7) . . ?
N2 Cu1 P1 107.20(7) . . ?
N2 Cu1 P2 107.62(7) . . ?
N2 Cu1 N1 79.35(10) . . ?
C3 P1 Cu1 110.18(10) . . ?
C3 P1 C8 105.79(14) . . ?
C8 P1 Cu1 113.09(10) . . ?
C9 P1 Cu1 118.91(11) . . ?
C9 P1 C3 104.35(14) . . ?
C9 P1 C8 103.40(14) . . ?
C1 P2 Cu1 113.31(10) . . ?
C1 P2 C5 103.33(14) . . ?
C2 P2 Cu1 117.54(10) . . ?
C2 P2 C1 104.57(14) . . ?
C2 P2 C5 102.64(14) . . ?
C5 P2 Cu1 113.85(10) . . ?
C4 N1 Cu1 114.5(2) . . ?
C36 N1 Cu1 126.0(2) . . ?
C36 N1 C4 117.8(3) . . ?
N3 N2 Cu1 137.9(2) . . ?
N3 N2 C7 109.6(2) . . ?
C7 N2 Cu1 112.41(19) . . ?
N2 N3 N4 105.8(2) . . ?
N3 N4 C6 111.9(3) . . ?
N3 N4 C22 120.6(3) . . ?
C6 N4 C22 127.5(3) . . ?
C22 N5 C43 115.4(3) . . ?
C12 C1 P2 118.6(2) . . ?
C12 C1 C24 118.8(3) . . ?
C24 C1 P2 122.6(2) . . ?
C10 C2 P2 117.7(2) . . ?
C11 C2 P2 123.6(2) . . ?
C11 C2 C10 118.7(3) . . ?
C16 C3 P1 117.9(2) . . ?
C18 C3 P1 122.9(2) . . ?
C18 C3 C16 118.8(3) . . ?
N1 C4 C7 114.5(3) . . ?
N1 C4 C21 122.7(3) . . ?
C21 C4 C7 122.8(3) . . ?
C20 C5 P2 123.5(3) . . ?
C20 C5 C32 118.6(3) . . ?
C32 C5 P2 117.9(2) . . ?
N4 C6 H6 127.9 . . ?
N4 C6 C7 104.2(3) . . ?
C7 C6 H6 127.9 . . ?
N2 C7 C4 118.0(3) . . ?
C6 C7 N2 108.4(3) . . ?
C6 C7 C4 133.6(3) . . ?
C14 C8 P1 116.1(2) . . ?
C15 C8 P1 124.7(2) . . ?
C15 C8 C14 119.1(3) . . ?
C25 C9 P1 122.7(3) . . ?
C39 C9 P1 118.3(3) . . ?
C39 C9 C25 119.0(3) . . ?
C2 C10 H10 119.8 . . ?
C27 C10 C2 120.3(3) . . ?
C27 C10 H10 119.8 . . ?
C2 C11 H11 119.7 . . ?
C28 C11 C2 120.6(3) . . ?
C28 C11 H11 119.7 . . ?
C1 C12 H12 119.7 . . ?
C26 C12 C1 120.7(3) . . ?
C26 C12 H12 119.7 . . ?
C18 C13 H13 119.9 . . ?
C19 C13 H13 119.9 . . ?
C19 C13 C18 120.1(3) . . ?
C8 C14 H14 119.7 . . ?
C29 C14 C8 120.6(3) . . ?
C29 C14 H14 119.7 . . ?
C8 C15 H15 119.9 . . ?
C17 C15 C8 120.1(3) . . ?
C17 C15 H15 119.9 . . ?
C3 C16 H16 119.9 . . ?
C31 C16 C3 120.2(3) . . ?
C31 C16 H16 119.9 . . ?
C15 C17 H17 120.0 . . ?
C15 C17 C33 120.0(3) . . ?
C33 C17 H17 120.0 . . ?
C3 C18 H18 119.8 . . ?
C13 C18 C3 120.5(3) . . ?
C13 C18 H18 119.8 . . ?
C13 C19 H19 120.0 . . ?
C31 C19 C13 119.9(3) . . ?
C31 C19 H19 120.0 . . ?
C5 C20 H20 119.9 . . ?
C5 C20 C35 120.3(4) . . ?
C35 C20 H20 119.9 . . ?
C4 C21 H21 121.0 . . ?
C37 C21 C4 118.0(3) . . ?
C37 C21 H21 121.0 . . ?
N5 C22 N4 113.4(3) . . ?
N5 C22 C42 126.9(3) . . ?
C42 C22 N4 119.7(3) . . ?
C24 C23 H23 119.9 . . ?
C34 C23 H23 119.9 . . ?
C34 C23 C24 120.3(3) . . ?
C1 C24 H24 119.9 . . ?
C23 C24 C1 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C9 C25 H25 120.0 . . ?
C44 C25 C9 120.0(4) . . ?
C44 C25 H25 120.0 . . ?
C12 C26 H26 120.0 . . ?
C34 C26 C12 119.9(3) . . ?
C34 C26 H26 120.0 . . ?
C10 C27 H27 119.9 . . ?
C10 C27 C30 120.1(3) . . ?
C30 C27 H27 119.9 . . ?
C11 C28 H28 120.0 . . ?
C30 C28 C11 120.0(3) . . ?
C30 C28 H28 120.0 . . ?
C14 C29 H29 120.1 . . ?
C33 C29 C14 119.9(3) . . ?
C33 C29 H29 120.1 . . ?
C27 C30 H30 119.9 . . ?
C28 C30 C27 120.2(3) . . ?
C28 C30 H30 119.9 . . ?
C16 C31 H31 119.7 . . ?
C19 C31 C16 120.5(3) . . ?
C19 C31 H31 119.7 . . ?
C5 C32 H32 119.6 . . ?
C38 C32 C5 120.8(3) . . ?
C38 C32 H32 119.6 . . ?
C17 C33 H33 119.9 . . ?
C29 C33 C17 120.2(3) . . ?
C29 C33 H33 119.9 . . ?
C23 C34 C26 120.0(3) . . ?
C23 C34 H34 120.0 . . ?
C26 C34 H34 120.0 . . ?
C20 C35 H35 119.7 . . ?
C41 C35 C20 120.6(4) . . ?
C41 C35 H35 119.7 . . ?
N1 C36 H36 118.8 . . ?
N1 C36 C40 122.5(4) . . ?
C40 C36 H36 118.8 . . ?
C21 C37 H37 120.4 . . ?
C40 C37 C21 119.3(3) . . ?
C40 C37 H37 120.3 . . ?
C32 C38 H38 120.0 . . ?
C41 C38 C32 120.0(4) . . ?
C41 C38 H38 120.0 . . ?
C9 C39 H39 119.9 . . ?
C9 C39 C48 120.2(4) . . ?
C48 C39 H39 119.9 . . ?
C36 C40 H40 120.1 . . ?
C37 C40 C36 119.7(3) . . ?
C37 C40 H40 120.1 . . ?
C35 C41 C38 119.7(3) . . ?
C35 C41 H41 120.2 . . ?
C38 C41 H41 120.2 . . ?
C22 C42 H42 121.9 . . ?
C22 C42 C45 116.1(3) . . ?
C45 C42 H42 121.9 . . ?
N5 C43 H43 118.2 . . ?
N5 C43 C46 123.5(3) . . ?
C46 C43 H43 118.2 . . ?
C25 C44 H44 119.8 . . ?
C47 C44 C25 120.4(4) . . ?
C47 C44 H44 119.8 . . ?
C42 C45 H45 120.3 . . ?
C46 C45 C42 119.3(3) . . ?
C46 C45 H45 120.3 . . ?
C43 C46 H46 120.6 . . ?
C45 C46 C43 118.7(3) . . ?
C45 C46 H46 120.6 . . ?
C44 C47 H47 120.2 . . ?
C48 C47 C44 119.7(4) . . ?
C48 C47 H47 120.2 . . ?
C39 C48 H48 119.7 . . ?
C47 C48 C39 120.6(5) . . ?
C47 C48 H48 119.7 . . ?
O1 Cl1 O2 110.8(4) . . ?
O1 Cl1 O3 108.0(5) . . ?
O1 Cl1 O4 103.3(8) . . ?
O2 Cl1 O3 110.5(4) . . ?
O2 Cl1 O4 115.6(11) . . ?
O3 Cl1 O4 108.2(9) . . ?
O1A Cl1 O2A 116.7(12) . . ?
O1A Cl1 O4A 108.9(11) . . ?
O2A Cl1 O4A 107.4(4) . . ?
O3A Cl1 O1A 106.7(9) . . ?
O3A Cl1 O2A 108.1(5) . . ?
O3A Cl1 O4A 109.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C3 C16 -57.3(3) . . . . ?
Cu1 P1 C3 C18 115.0(3) . . . . ?
Cu1 P1 C8 C14 -60.9(3) . . . . ?
Cu1 P1 C8 C15 116.1(3) . . . . ?
Cu1 P1 C9 C25 178.3(2) . . . . ?
Cu1 P1 C9 C39 -3.0(3) . . . . ?
Cu1 P2 C1 C12 -33.0(3) . . . . ?
Cu1 P2 C1 C24 147.0(2) . . . . ?
Cu1 P2 C2 C10 -51.6(3) . . . . ?
Cu1 P2 C2 C11 128.8(2) . . . . ?
Cu1 P2 C5 C20 129.2(2) . . . . ?
Cu1 P2 C5 C32 -50.4(3) . . . . ?
Cu1 N1 C4 C7 12.5(3) . . . . ?
Cu1 N1 C4 C21 -165.7(2) . . . . ?
Cu1 N1 C36 C40 162.3(3) . . . . ?
Cu1 N2 N3 N4 177.4(2) . . . . ?
Cu1 N2 C7 C4 2.5(3) . . . . ?
Cu1 N2 C7 C6 -178.4(2) . . . . ?
P1 C3 C16 C31 173.3(3) . . . . ?
P1 C3 C18 C13 -172.7(3) . . . . ?
P1 C8 C14 C29 178.8(2) . . . . ?
P1 C8 C15 C17 -177.5(2) . . . . ?
P1 C9 C25 C44 176.5(3) . . . . ?
P1 C9 C39 C48 -177.4(3) . . . . ?
P2 C1 C12 C26 -179.2(3) . . . . ?
P2 C1 C24 C23 -179.9(3) . . . . ?
P2 C2 C10 C27 -178.3(3) . . . . ?
P2 C2 C11 C28 178.1(2) . . . . ?
P2 C5 C20 C35 -179.4(3) . . . . ?
P2 C5 C32 C38 -179.7(3) . . . . ?
N1 C4 C7 N2 -10.1(4) . . . . ?
N1 C4 C7 C6 171.0(3) . . . . ?
N1 C4 C21 C37 1.0(5) . . . . ?
N1 C36 C40 C37 2.3(6) . . . . ?
N2 N3 N4 C6 0.3(3) . . . . ?
N2 N3 N4 C22 -178.1(3) . . . . ?
N3 N2 C7 C4 -179.4(3) . . . . ?
N3 N2 C7 C6 -0.3(3) . . . . ?
N3 N4 C6 C7 -0.4(3) . . . . ?
N3 N4 C22 N5 -169.9(3) . . . . ?
N3 N4 C22 C42 11.7(5) . . . . ?
N4 C6 C7 N2 0.4(3) . . . . ?
N4 C6 C7 C4 179.4(3) . . . . ?
N4 C22 C42 C45 179.7(3) . . . . ?
N5 C22 C42 C45 1.5(6) . . . . ?
N5 C43 C46 C45 0.5(7) . . . . ?
C1 P2 C2 C10 -178.3(2) . . . . ?
C1 P2 C2 C11 2.2(3) . . . . ?
C1 P2 C5 C20 -107.4(3) . . . . ?
C1 P2 C5 C32 72.9(3) . . . . ?
C1 C12 C26 C34 -0.9(5) . . . . ?
C2 P2 C1 C12 96.2(3) . . . . ?
C2 P2 C1 C24 -83.8(3) . . . . ?
C2 P2 C5 C20 1.1(3) . . . . ?
C2 P2 C5 C32 -178.5(3) . . . . ?
C2 C10 C27 C30 0.3(5) . . . . ?
C2 C11 C28 C30 0.0(5) . . . . ?
C3 P1 C8 C14 178.5(2) . . . . ?
C3 P1 C8 C15 -4.6(3) . . . . ?
C3 P1 C9 C25 -58.5(3) . . . . ?
C3 P1 C9 C39 120.2(3) . . . . ?
C3 C16 C31 C19 -1.0(5) . . . . ?
C4 N1 C36 C40 -1.9(5) . . . . ?
C4 C21 C37 C40 -0.6(6) . . . . ?
C5 P2 C1 C12 -156.7(3) . . . . ?
C5 P2 C1 C24 23.3(3) . . . . ?
C5 P2 C2 C10 74.1(3) . . . . ?
C5 P2 C2 C11 -105.5(3) . . . . ?
C5 C20 C35 C41 -0.2(5) . . . . ?
C5 C32 C38 C41 -1.5(5) . . . . ?
C6 N4 C22 N5 11.9(5) . . . . ?
C6 N4 C22 C42 -166.5(3) . . . . ?
C7 N2 N3 N4 0.0(3) . . . . ?
C7 C4 C21 C37 -177.1(3) . . . . ?
C8 P1 C3 C16 65.3(3) . . . . ?
C8 P1 C3 C18 -122.5(3) . . . . ?
C8 P1 C9 C25 52.0(3) . . . . ?
C8 P1 C9 C39 -129.3(3) . . . . ?
C8 C14 C29 C33 -1.6(5) . . . . ?
C8 C15 C17 C33 -0.5(5) . . . . ?
C9 P1 C3 C16 174.0(2) . . . . ?
C9 P1 C3 C18 -13.8(3) . . . . ?
C9 P1 C8 C14 69.1(3) . . . . ?
C9 P1 C8 C15 -114.0(3) . . . . ?
C9 C25 C44 C47 0.9(5) . . . . ?
C9 C39 C48 C47 0.8(7) . . . . ?
C10 C2 C11 C28 -1.5(5) . . . . ?
C10 C27 C30 C28 -1.8(5) . . . . ?
C11 C2 C10 C27 1.3(5) . . . . ?
C11 C28 C30 C27 1.6(5) . . . . ?
C12 C1 C24 C23 0.2(5) . . . . ?
C12 C26 C34 C23 0.1(5) . . . . ?
C13 C19 C31 C16 1.1(6) . . . . ?
C14 C8 C15 C17 -0.6(5) . . . . ?
C14 C29 C33 C17 0.4(5) . . . . ?
C15 C8 C14 C29 1.7(5) . . . . ?
C15 C17 C33 C29 0.7(5) . . . . ?
C16 C3 C18 C13 -0.5(5) . . . . ?
C18 C3 C16 C31 0.7(5) . . . . ?
C18 C13 C19 C31 -0.8(5) . . . . ?
C19 C13 C18 C3 0.6(5) . . . . ?
C20 C5 C32 C38 0.6(5) . . . . ?
C20 C35 C41 C38 -0.7(6) . . . . ?
C21 C4 C7 N2 168.1(3) . . . . ?
C21 C4 C7 C6 -10.8(5) . . . . ?
C21 C37 C40 C36 -1.0(6) . . . . ?
C22 N4 C6 C7 177.8(3) . . . . ?
C22 N5 C43 C46 0.0(6) . . . . ?
C22 C42 C45 C46 -0.8(6) . . . . ?
C24 C1 C12 C26 0.7(5) . . . . ?
C24 C23 C34 C26 0.8(6) . . . . ?
C25 C9 C39 C48 1.4(6) . . . . ?
C25 C44 C47 C48 1.2(6) . . . . ?
C32 C5 C20 C35 0.2(5) . . . . ?
C32 C38 C41 C35 1.5(6) . . . . ?
C34 C23 C24 C1 -1.0(5) . . . . ?
C36 N1 C4 C7 178.5(3) . . . . ?
C36 N1 C4 C21 0.2(5) . . . . ?
C39 C9 C25 C44 -2.2(5) . . . . ?
C42 C45 C46 C43 -0.1(7) . . . . ?
C43 N5 C22 N4 -179.4(3) . . . . ?
C43 N5 C22 C42 -1.1(6) . . . . ?
C44 C47 C48 C39 -2.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.307
_oxdiff_exptl_absorpt_empirical_full_min 0.672
####################################################################### 
# 
# 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_123
_database_code_depnum_ccdc_archive 'CCDC 2194956'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H70 Cu2 N5 P4, 2(Cl O4)'
_chemical_formula_sum            'C84 H70 Cl2 Cu2 N5 O8 P4'
_chemical_formula_weight         1599.31
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.809(3)
_cell_length_b                   13.334(3)
_cell_length_c                   13.599(3)
_cell_angle_alpha                111.45(3)
_cell_angle_beta                 91.19(3)
_cell_angle_gamma                113.60(3)
_cell_volume                     1942.5(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13483
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.64
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             825
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56296
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         1.641
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                10128
_reflns_number_total             17416
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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    'Bruker SHELXTL'
_refine_diff_density_max         1.645
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.61(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         17416
_refine_ls_number_restraints     2787
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      1.012
_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)+(0.1339P)²+4.1892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2804
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.39(4)
 0.61(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C49-C51 = C51-C53 = C53-C49 = C50-C52 = C52-C54 = C54-C50
 2.37 with sigma of 0.01
 C49-C50 = C50-C51 = C51-C52 = C52-C53 = C53-C54 = C54-C49
 1.38 with sigma of 0.01
 C37-C39 = C39-C41 = C41-C37 = C38-C40 = C40-C42 = C42-C38
 2.37 with sigma of 0.01
 C37-C38 = C38-C39 = C39-C40 = C40-C41 = C41-C42 = C42-C37
 1.38 with sigma of 0.01
 C31-C33 = C33-C35 = C35-C31 = C32-C34 = C34-C36 = C36-C32
 2.37 with sigma of 0.01
 C31-C32 = C32-C33 = C33-C34 = C34-C35 = C35-C36 = C36-C31
 1.38 with sigma of 0.01
4. Restrained planarity
 C37, C38, C39, C40, C41, C42
 with sigma of 0.01
 C31, C32, C33, C34, C35, C36
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3.8A
6.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C11(H11), C10(H10), C9(H9),
 C8(H8), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C24(H24), C23(H23),
 C22(H22), C21(H21), C20(H20), C30(H30), C29(H29), C28(H28), C27(H27), C26(H26),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C47(H47), C46(H46), C44(H44), C48(H48), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72), C76(H76), C73(H73), C74(H74),
 C75(H75), C79(H79), C82(H82), C83(H83), C84(H84), C81(H81)
6.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C7(C12,C11,C10,C9,C8), C13(C14,C15,C16,C17,C18), C24(C23,
 C22,C21,C20,C19), C30(C29,C28,C27,C26,C25), C31(C32,C33,C34,C35,C36), C37(C38,
 C39,C40,C41,C42), C47(C46,C45,C44,C43,C48), C49(C50,C51,C52,C53,C54), C55(C56,
 C57,C58,C59,C60), C61(C62,C63,C64,C65,C66), C67(C68,C69,C70,C71,C72), C76(C77,
 N1,C73,C74,C75), C82(C83,C84,N5,C80,C81)
;
_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 0.73610(12) 0.42695(14) 0.23752(11) 0.0521(5) Uani 1 1 d . U . . .
Cu2 Cu 0.42696(12) 0.58574(14) 0.58411(11) 0.0510(5) Uani 1 1 d . U . . .
P1 P 0.6522(4) 0.4423(4) 0.0999(3) 0.0557(12) Uani 1 1 d . U . . .
P2 P 0.7894(4) 0.2873(4) 0.2371(3) 0.0566(12) Uani 1 1 d . U . . .
P3 P 0.5059(4) 0.5663(4) 0.7217(3) 0.0530(11) Uani 1 1 d . U . . .
P4 P 0.3684(4) 0.7231(4) 0.5856(4) 0.0620(13) Uani 1 1 d . U . . .
N2 N 0.6411(10) 0.5218(10) 0.3823(9) 0.046(2) Uani 1 1 d . U . . .
N3 N 0.5513(11) 0.5183(11) 0.4253(9) 0.053(3) Uani 1 1 d . U . . .
N4 N 0.5721(9) 0.6254(9) 0.5103(8) 0.046(2) Uani 1 1 d . U . . .
C1 C 0.6443(7) 0.6841(7) 0.7976(8) 0.056(3) Uani 1 1 d G U . . .
C2 C 0.7176(9) 0.6679(7) 0.8608(9) 0.061(4) Uani 1 1 d G U . . .
H2 H 0.694671 0.592234 0.864084 0.073 Uiso 1 1 calc R U . . .
C3 C 0.8244(8) 0.7624(10) 0.9192(9) 0.068(4) Uani 1 1 d G U . . .
H3 H 0.874438 0.751265 0.962382 0.081 Uiso 1 1 calc R U . . .
C4 C 0.8579(7) 0.8731(8) 0.9144(9) 0.068(4) Uani 1 1 d G U . . .
H4 H 0.930836 0.937622 0.954271 0.081 Uiso 1 1 calc R U . . .
C5 C 0.7846(9) 0.8893(7) 0.8512(9) 0.054(3) Uani 1 1 d G U . . .
H5 H 0.807469 0.964948 0.847860 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6778(8) 0.7948(9) 0.7928(8) 0.057(3) Uani 1 1 d G U . . .
H6 H 0.627701 0.805917 0.749560 0.068 Uiso 1 1 calc R U . . .
C7 C 0.4122(8) 0.5526(10) 0.8214(7) 0.059(4) Uani 1 1 d G U . . .
C12 C 0.2957(9) 0.4712(10) 0.7832(6) 0.073(4) Uani 1 1 d G U . . .
H12 H 0.267742 0.423051 0.708222 0.087 Uiso 1 1 calc R U . . .
C11 C 0.2203(7) 0.4603(11) 0.8548(9) 0.084(5) Uani 1 1 d G U . . .
H11 H 0.140674 0.404661 0.828652 0.100 Uiso 1 1 calc R U . . .
C10 C 0.2612(9) 0.5307(11) 0.9645(8) 0.075(5) Uani 1 1 d G U . . .
H10 H 0.209659 0.523255 1.013376 0.090 Uiso 1 1 calc R U . . .
C9 C 0.3777(10) 0.6121(9) 1.0027(6) 0.056(3) Uani 1 1 d G U . . .
H9 H 0.405713 0.660240 1.077671 0.067 Uiso 1 1 calc R U . . .
C8 C 0.4532(7) 0.6230(9) 0.9311(8) 0.054(3) Uani 1 1 d G U . . .
H8 H 0.532784 0.678632 0.957243 0.065 Uiso 1 1 calc R U . . .
C13 C 0.5353(11) 0.4315(8) 0.6689(9) 0.065(4) Uani 1 1 d G U . . .
C14 C 0.4558(10) 0.3252(11) 0.6716(10) 0.079(5) Uani 1 1 d G U . . .
H14 H 0.395999 0.325236 0.711827 0.095 Uiso 1 1 calc R U . . .
C15 C 0.4638(12) 0.2188(8) 0.6155(12) 0.103(6) Uani 1 1 d G U . . .
H15 H 0.409428 0.146175 0.617352 0.124 Uiso 1 1 calc R U . . .
C16 C 0.5512(14) 0.2188(10) 0.5567(11) 0.107(7) Uani 1 1 d G U . . .
H16 H 0.556687 0.146120 0.518352 0.128 Uiso 1 1 calc R U . . .
C17 C 0.6307(11) 0.3251(13) 0.5540(10) 0.088(5) Uani 1 1 d G U . . .
H17 H 0.690516 0.325126 0.513825 0.106 Uiso 1 1 calc R U . . .
C18 C 0.6228(10) 0.4315(10) 0.6101(10) 0.072(4) Uani 1 1 d G U . . .
H18 H 0.677088 0.504188 0.608300 0.086 Uiso 1 1 calc R U . . .
C24 C 0.5044(10) 0.9559(10) 0.7461(9) 0.071(4) Uani 1 1 d G U . . .
H24 H 0.444190 0.942941 0.786253 0.085 Uiso 1 1 calc R U . . .
C23 C 0.6075(11) 1.0607(9) 0.7897(9) 0.088(6) Uani 1 1 d G U . . .
H23 H 0.617680 1.119425 0.859615 0.106 Uiso 1 1 calc R U . . .
C22 C 0.6956(9) 1.0797(8) 0.7309(11) 0.080(5) Uani 1 1 d G U . . .
H22 H 0.765997 1.151336 0.760723 0.096 Uiso 1 1 calc R U . . .
C21 C 0.6806(10) 0.9938(11) 0.6286(11) 0.090(5) Uani 1 1 d G U . . .
H21 H 0.740827 1.006765 0.588470 0.108 Uiso 1 1 calc R U . . .
C20 C 0.5776(11) 0.8890(9) 0.5850(8) 0.077(4) Uani 1 1 d G U . . .
H20 H 0.567339 0.830280 0.515106 0.092 Uiso 1 1 calc R U . . .
C19 C 0.4895(8) 0.8700(8) 0.6438(9) 0.058(3) Uani 1 1 d G U . . .
C30 C 0.1891(11) 0.7890(11) 0.6441(9) 0.075(4) Uani 1 1 d G U . . .
H30 H 0.190931 0.806899 0.582518 0.090 Uiso 1 1 calc R U . . .
C29 C 0.1113(10) 0.8061(12) 0.7107(12) 0.085(5) Uani 1 1 d G U . . .
H29 H 0.059975 0.835786 0.694518 0.102 Uiso 1 1 calc R U . . .
C28 C 0.1086(10) 0.7799(12) 0.8008(10) 0.084(5) Uani 1 1 d G U . . .
H28 H 0.055442 0.791612 0.846273 0.101 Uiso 1 1 calc R U . . .
C27 C 0.1837(11) 0.7365(11) 0.8244(8) 0.069(4) Uani 1 1 d G U . . .
H27 H 0.181865 0.718551 0.886029 0.083 Uiso 1 1 calc R U . . .
C26 C 0.2615(9) 0.7193(10) 0.7579(9) 0.062(3) Uani 1 1 d G U . . .
H26 H 0.312822 0.689663 0.774030 0.074 Uiso 1 1 calc R U . . .
C25 C 0.2642(9) 0.7456(10) 0.6677(8) 0.055(3) Uani 1 1 d G U . . .
C31 C 0.3211(11) 0.7096(10) 0.4529(7) 0.070(4) Uani 1 1 d DG U . . .
C32 C 0.3602(10) 0.8085(8) 0.4270(8) 0.074(4) Uani 1 1 d DG U . . .
H32 H 0.410559 0.885661 0.480184 0.089 Uiso 1 1 calc R U . . .
C33 C 0.3257(12) 0.7945(10) 0.3234(9) 0.081(4) Uani 1 1 d DG U . . .
H33 H 0.352370 0.862082 0.305735 0.098 Uiso 1 1 calc R U . . .
C34 C 0.2520(12) 0.6816(12) 0.2457(7) 0.090(5) Uani 1 1 d DG U . . .
H34 H 0.228373 0.671991 0.174847 0.108 Uiso 1 1 calc R U . . .
C35 C 0.2129(11) 0.5827(9) 0.2715(8) 0.091(5) Uani 1 1 d DG U . . .
H35 H 0.162564 0.505476 0.218407 0.109 Uiso 1 1 calc R U . . .
C36 C 0.2475(11) 0.5967(8) 0.3752(9) 0.075(4) Uani 1 1 d DG U . . .
H36 H 0.220752 0.529052 0.392855 0.090 Uiso 1 1 calc R U . . .
C37 C 0.8588(11) 0.3078(10) 0.3683(7) 0.072(4) Uani 1 1 d DG U . . .
C38 C 0.9255(11) 0.4251(8) 0.4422(9) 0.073(4) Uani 1 1 d DG U . . .
H38 H 0.932425 0.490073 0.424939 0.088 Uiso 1 1 calc R U . . .
C39 C 0.9822(11) 0.4473(8) 0.5415(8) 0.084(5) Uani 1 1 d DG U . . .
H39 H 1.027806 0.527481 0.592086 0.101 Uiso 1 1 calc R U . . .
C40 C 0.9721(12) 0.3522(11) 0.5668(7) 0.094(5) Uani 1 1 d DG U . . .
H40 H 1.010851 0.367437 0.634690 0.113 Uiso 1 1 calc R U . . .
C41 C 0.9054(12) 0.2350(9) 0.4928(9) 0.102(5) Uani 1 1 d DG U . . .
H41 H 0.898516 0.169984 0.510147 0.122 Uiso 1 1 calc R U . . .
C42 C 0.8487(11) 0.2127(8) 0.3936(8) 0.094(5) Uani 1 1 d DG U . . .
H42 H 0.803134 0.132573 0.342999 0.112 Uiso 1 1 calc R U . . .
C47 C 0.5511(10) -0.0534(9) 0.0361(9) 0.072(4) Uani 1 1 d G U . . .
H47 H 0.544833 -0.112402 -0.032298 0.087 Uiso 1 1 calc R U . . .
C46 C 0.4579(8) -0.0723(9) 0.0890(11) 0.095(6) Uani 1 1 d G U . . .
H46 H 0.388050 -0.144245 0.056807 0.114 Uiso 1 1 calc R U . . .
C45 C 0.4670(9) 0.0141(11) 0.1891(11) 0.090(5) Uani 1 1 d G U . . .
H45A H 0.403420 0.037008 0.182910 0.108 Uiso 1 1 calc R U . . .
H45B H 0.451658 -0.024878 0.240267 0.108 Uiso 1 1 calc R U . . .
C44 C 0.5693(11) 0.1194(9) 0.2363(9) 0.086(5) Uani 1 1 d G U . . .
H44 H 0.575510 0.178408 0.304718 0.104 Uiso 1 1 calc R U . . .
C43 C 0.6624(8) 0.1383(8) 0.1834(9) 0.065(4) Uani 1 1 d G U . . .
C48 C 0.6533(8) 0.0519(10) 0.0833(9) 0.064(4) Uani 1 1 d G U . . .
H48 H 0.716958 0.064849 0.047108 0.076 Uiso 1 1 calc R U . . .
C49 C 0.8973(10) 0.2748(11) 0.1569(9) 0.071(4) Uani 1 1 d DG U . . .
C50 C 0.8986(10) 0.3055(10) 0.0695(10) 0.068(4) Uani 1 1 d DG U . . .
H50 H 0.849858 0.340208 0.058734 0.081 Uiso 1 1 calc R U . . .
C51 C 0.9713(11) 0.2856(11) -0.0021(9) 0.081(5) Uani 1 1 d DG U . . .
H51 H 0.972221 0.306647 -0.061820 0.097 Uiso 1 1 calc R U . . .
C52 C 1.0427(10) 0.2349(12) 0.0136(11) 0.087(5) Uani 1 1 d DG U . . .
H52 H 1.092384 0.221260 -0.035307 0.104 Uiso 1 1 calc R U . . .
C53 C 1.0414(11) 0.2041(11) 0.1010(12) 0.092(5) Uani 1 1 d DG U . . .
H53 H 1.090184 0.169433 0.111760 0.111 Uiso 1 1 calc R U . . .
C54 C 0.9687(12) 0.2240(11) 0.1726(9) 0.081(4) Uani 1 1 d DG U . . .
H54 H 0.967821 0.202993 0.232316 0.097 Uiso 1 1 calc R U . . .
C55 C 0.7387(9) 0.4568(10) -0.0026(8) 0.057(3) Uani 1 1 d G U . . .
C56 C 0.8554(9) 0.5382(9) 0.0310(6) 0.067(4) Uani 1 1 d G U . . .
H56 H 0.886061 0.589410 0.105117 0.080 Uiso 1 1 calc R U . . .
C57 C 0.9273(8) 0.5446(10) -0.0439(9) 0.070(4) Uani 1 1 d G U . . .
H57 H 1.007131 0.600203 -0.020936 0.084 Uiso 1 1 calc R U . . .
C58 C 0.8825(10) 0.4696(11) -0.1524(8) 0.071(4) Uani 1 1 d G U . . .
H58 H 0.931689 0.473969 -0.203562 0.085 Uiso 1 1 calc R U . . .
C59 C 0.7658(11) 0.3882(10) -0.1860(6) 0.084(5) Uani 1 1 d G U . . .
H59 H 0.735176 0.336942 -0.260135 0.100 Uiso 1 1 calc R U . . .
C60 C 0.6939(8) 0.3818(9) -0.1111(8) 0.061(4) Uani 1 1 d G U . . .
H60 H 0.614103 0.326146 -0.134083 0.073 Uiso 1 1 calc R U . . .
C61 C 0.5047(7) 0.3227(7) 0.0263(7) 0.049(3) Uani 1 1 d G U . . .
C62 C 0.4311(8) 0.3408(7) -0.0347(8) 0.052(3) Uani 1 1 d G U . . .
H62 H 0.453434 0.417642 -0.035317 0.062 Uiso 1 1 calc R U . . .
C63 C 0.3250(8) 0.2466(10) -0.0949(8) 0.056(3) Uani 1 1 d G U . . .
H63 H 0.274710 0.258966 -0.136679 0.067 Uiso 1 1 calc R U . . .
C64 C 0.2924(7) 0.1342(8) -0.0941(8) 0.058(4) Uani 1 1 d G U . . .
H64 H 0.219802 0.069766 -0.135254 0.070 Uiso 1 1 calc R U . . .
C65 C 0.3659(9) 0.1161(7) -0.0330(9) 0.072(5) Uani 1 1 d G U . . .
H65 H 0.343616 0.039242 -0.032467 0.086 Uiso 1 1 calc R U . . .
C66 C 0.4721(8) 0.2103(8) 0.0272(8) 0.052(3) Uani 1 1 d G U . . .
H66 H 0.522340 0.197918 0.068897 0.063 Uiso 1 1 calc R U . . .
C67 C 0.6356(10) 0.5789(9) 0.1531(9) 0.056(3) Uani 1 1 d G U . . .
C68 C 0.7112(9) 0.6879(11) 0.1525(10) 0.075(4) Uani 1 1 d G U . . .
H68 H 0.773564 0.692605 0.115013 0.090 Uiso 1 1 calc R U . . .
C69 C 0.6955(12) 0.7901(8) 0.2069(12) 0.102(6) Uani 1 1 d G U . . .
H69 H 0.747169 0.864638 0.206521 0.123 Uiso 1 1 calc R U . . .
C70 C 0.6043(13) 0.7833(10) 0.2618(11) 0.082(5) Uani 1 1 d G U . . .
H70 H 0.593570 0.853123 0.298948 0.099 Uiso 1 1 calc R U . . .
C71 C 0.5287(10) 0.6742(12) 0.2623(9) 0.082(4) Uani 1 1 d G U . . .
H71 H 0.466365 0.669575 0.299867 0.099 Uiso 1 1 calc R U . . .
C72 C 0.5444(10) 0.5721(9) 0.2080(9) 0.069(4) Uani 1 1 d G U . . .
H72 H 0.492758 0.497541 0.208359 0.083 Uiso 1 1 calc R U . . .
C76 C 0.9245(7) 0.8032(7) 0.4787(7) 0.070(4) Uani 1 1 d G U . . .
H76 H 0.907339 0.855350 0.537946 0.084 Uiso 1 1 calc R U . . .
C77 C 0.8421(5) 0.6855(7) 0.4209(6) 0.053(3) Uani 1 1 d G U . . .
N1 N 0.8673(6) 0.6091(5) 0.3342(6) 0.048(2) Uani 1 1 d G U . . .
C73 C 0.9749(6) 0.6504(7) 0.3052(6) 0.057(3) Uani 1 1 d G U . . .
H73 H 0.992067 0.598222 0.245921 0.069 Uiso 1 1 calc R U . . .
C74 C 1.0573(6) 0.7681(8) 0.3630(8) 0.076(4) Uani 1 1 d G U . . .
H74 H 1.130870 0.796338 0.343146 0.092 Uiso 1 1 calc R U . . .
C75 C 1.0322(7) 0.8445(6) 0.4497(8) 0.079(4) Uani 1 1 d G U . . .
H75 H 1.088508 0.924904 0.489158 0.095 Uiso 1 1 calc R U . . .
C78 C 0.7291(9) 0.6327(12) 0.4398(9) 0.045(3) Uani 1 1 d . U . . .
C79 C 0.6819(12) 0.6956(12) 0.5174(10) 0.054(3) Uani 1 1 d . U . . .
H79 H 0.722889 0.776783 0.567575 0.065 Uiso 1 1 calc R U . . .
C82 C 0.3158(7) 0.2241(6) 0.2757(6) 0.060(3) Uani 1 1 d G U . . .
H82 H 0.296513 0.152243 0.213606 0.072 Uiso 1 1 calc R U . . .
C83 C 0.2343(6) 0.2340(6) 0.3399(7) 0.053(3) Uani 1 1 d G U . . .
H83 H 0.159313 0.168857 0.321626 0.063 Uiso 1 1 calc R U . . .
C84 C 0.2625(6) 0.3391(7) 0.4307(6) 0.062(3) Uani 1 1 d G U . . .
H84 H 0.206764 0.345858 0.474601 0.074 Uiso 1 1 calc R U . . .
N5 N 0.3722(6) 0.4344(5) 0.4575(5) 0.046(2) Uani 1 1 d G U . . .
C80 C 0.4537(5) 0.4245(6) 0.3933(6) 0.047(3) Uani 1 1 d G U . . .
C81 C 0.4255(6) 0.3194(7) 0.3024(6) 0.059(3) Uani 1 1 d G U . . .
H81 H 0.481168 0.312633 0.258564 0.070 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1317(5) -0.1147(4) 0.1446(4) 0.0808(15) Uani 1 1 d . U . . .
O1 O 0.0110(10) -0.1631(15) 0.1524(11) 0.097(4) Uani 1 1 d . U . . .
O2 O 0.2013(13) -0.0447(11) 0.2535(12) 0.085(4) Uani 1 1 d . U . . .
O3 O 0.1482(18) -0.0443(16) 0.0839(15) 0.135(7) Uani 1 1 d . U . . .
O4 O 0.1639(15) -0.2057(15) 0.0823(15) 0.128(7) Uani 1 1 d . U . . .
Cl2 Cl 1.0321(6) 1.1201(5) 0.6716(5) 0.0926(18) Uani 1 1 d . U . . .
O5 O 0.9908(13) 1.2116(12) 0.7259(12) 0.090(4) Uani 1 1 d . U . . .
O6 O 1.0401(19) 1.0477(16) 0.7176(14) 0.141(7) Uani 1 1 d . U . . .
O7 O 0.9598(16) 1.0480(14) 0.5666(13) 0.131(7) Uani 1 1 d . U . . .
O10 O 1.145(2) 1.1884(18) 0.6481(19) 0.170(9) Uani 1 1 d . U . . .


_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 P1 2.252(5) . ?
Cu1 P2 2.223(6) . ?
Cu1 N2 2.543(11) . ?
Cu1 N1 2.181(6) . ?
Cu2 P3 2.254(5) . ?
Cu2 P4 2.234(6) . ?
Cu2 N4 2.103(9) . ?
Cu2 N5 1.951(6) . ?
P1 C55 1.815(9) . ?
P1 C61 1.859(8) . ?
P1 C67 1.800(10) . ?
P2 C37 1.851(8) . ?
P2 C43 1.852(8) . ?
P2 C49 1.801(12) . ?
P3 C1 1.784(8) . ?
P3 C7 1.840(9) . ?
P3 C13 1.869(11) . ?
P4 C19 1.803(9) . ?
P4 C25 1.805(10) . ?
P4 C31 1.812(9) . ?
N2 N3 1.293(15) . ?
N2 C78 1.360(17) . ?
N3 N4 1.386(15) . ?
N3 C80 1.282(13) . ?
N4 C79 1.318(15) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C24 C19 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C30 C25 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C47 C48 1.3900 . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 C48 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.3900 . ?
C76 C75 1.3900 . ?
C77 N1 1.3900 . ?
C77 C78 1.409(12) . ?
N1 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C78 C79 1.404(18) . ?
C79 H79 0.9500 . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C82 C81 1.3900 . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C84 H84 0.9500 . ?
C84 N5 1.3900 . ?
N5 C80 1.3900 . ?
C80 C81 1.3900 . ?
C81 H81 0.9500 . ?
Cl1 O1 1.442(13) . ?
Cl1 O2 1.458(15) . ?
Cl1 O3 1.423(18) . ?
Cl1 O4 1.422(17) . ?
Cl2 O5 1.479(16) . ?
Cl2 O6 1.361(17) . ?
Cl2 O7 1.432(14) . ?
Cl2 O10 1.49(2) . ?

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 N2 97.6(3) . . ?
P2 Cu1 P1 129.85(19) . . ?
P2 Cu1 N2 123.7(3) . . ?
N1 Cu1 P1 104.2(3) . . ?
N1 Cu1 P2 113.2(2) . . ?
N1 Cu1 N2 73.7(3) . . ?
P4 Cu2 P3 130.03(19) . . ?
N4 Cu2 P3 98.1(3) . . ?
N4 Cu2 P4 102.3(3) . . ?
N5 Cu2 P3 108.4(3) . . ?
N5 Cu2 P4 119.6(3) . . ?
N5 Cu2 N4 80.9(3) . . ?
C55 P1 Cu1 114.6(5) . . ?
C55 P1 C61 105.9(5) . . ?
C61 P1 Cu1 117.5(4) . . ?
C67 P1 Cu1 107.9(4) . . ?
C67 P1 C55 104.7(6) . . ?
C67 P1 C61 105.1(6) . . ?
C37 P2 Cu1 117.0(5) . . ?
C37 P2 C43 106.3(6) . . ?
C43 P2 Cu1 110.4(5) . . ?
C49 P2 Cu1 113.7(5) . . ?
C49 P2 C37 101.5(7) . . ?
C49 P2 C43 107.1(6) . . ?
C1 P3 Cu2 116.5(4) . . ?
C1 P3 C7 105.3(5) . . ?
C1 P3 C13 103.0(6) . . ?
C7 P3 Cu2 112.6(4) . . ?
C7 P3 C13 109.0(6) . . ?
C13 P3 Cu2 109.9(4) . . ?
C19 P4 Cu2 109.7(5) . . ?
C19 P4 C25 101.3(6) . . ?
C19 P4 C31 102.8(6) . . ?
C25 P4 Cu2 118.2(4) . . ?
C25 P4 C31 108.7(7) . . ?
C31 P4 Cu2 114.2(5) . . ?
N3 N2 Cu1 151.0(8) . . ?
N3 N2 C78 106.7(9) . . ?
C78 N2 Cu1 102.2(7) . . ?
N2 N3 N4 113.1(10) . . ?
C80 N3 N2 123.2(9) . . ?
C80 N3 N4 123.7(11) . . ?
N3 N4 Cu2 105.2(7) . . ?
C79 N4 Cu2 148.7(9) . . ?
C79 N4 N3 104.0(10) . . ?
C2 C1 P3 121.9(6) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 P3 118.1(6) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C12 C7 P3 117.6(6) . . ?
C12 C7 C8 120.0 . . ?
C8 C7 P3 122.3(6) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C14 C13 P3 118.9(7) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 P3 120.0(7) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C19 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C24 C19 P4 124.1(7) . . ?
C20 C19 P4 115.4(7) . . ?
C20 C19 C24 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C25 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C30 C25 P4 122.2(7) . . ?
C26 C25 P4 117.8(7) . . ?
C26 C25 C30 120.0 . . ?
C32 C31 P4 121.4(6) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 P4 118.6(6) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 P2 116.8(6) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 P2 123.2(6) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45A 107.3 . . ?
C46 C45 H45B 107.3 . . ?
H45A C45 H45B 106.9 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45A 107.3 . . ?
C44 C45 H45B 107.3 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 P2 119.4(6) . . ?
C44 C43 C48 120.0 . . ?
C48 C43 P2 120.0(6) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 C47 120.0 . . ?
C43 C48 H48 120.0 . . ?
C50 C49 P2 117.4(8) . . ?
C50 C49 C54 120.0 . . ?
C54 C49 P2 122.3(8) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 P1 118.0(6) . . ?
C56 C55 C60 120.0 . . ?
C60 C55 P1 121.7(6) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 P1 121.7(6) . . ?
C62 C61 C66 120.0 . . ?
C66 C61 P1 118.1(6) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 P1 125.7(7) . . ?
C68 C67 C72 120.0 . . ?
C72 C67 P1 113.9(7) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C72 H72 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
C77 C76 H76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 126.0(7) . . ?
N1 C77 C76 120.0 . . ?
N1 C77 C78 114.0(7) . . ?
C77 N1 Cu1 120.6(4) . . ?
C77 N1 C73 120.0 . . ?
C73 N1 Cu1 119.4(4) . . ?
N1 C73 H73 120.0 . . ?
N1 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
N2 C78 C77 129.4(11) . . ?
N2 C78 C79 106.3(10) . . ?
C79 C78 C77 123.7(11) . . ?
N4 C79 C78 109.9(11) . . ?
N4 C79 H79 125.1 . . ?
C78 C79 H79 125.1 . . ?
C83 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 N5 120.0 . . ?
N5 C84 H84 120.0 . . ?
C84 N5 Cu2 125.1(4) . . ?
C80 N5 Cu2 114.9(4) . . ?
C80 N5 C84 120.0 . . ?
N3 C80 N5 114.4(7) . . ?
N3 C80 C81 125.6(7) . . ?
C81 C80 N5 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
O1 Cl1 O2 108.2(9) . . ?
O3 Cl1 O1 108.3(12) . . ?
O3 Cl1 O2 112.4(10) . . ?
O4 Cl1 O1 112.0(10) . . ?
O4 Cl1 O2 112.5(11) . . ?
O4 Cl1 O3 103.4(13) . . ?
O5 Cl2 O10 104.2(11) . . ?
O6 Cl2 O5 121.1(12) . . ?
O6 Cl2 O7 109.4(10) . . ?
O6 Cl2 O10 111.6(16) . . ?
O7 Cl2 O5 106.3(11) . . ?
O7 Cl2 O10 102.7(13) . . ?

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 P1 C55 C56 -46.5(7) . . . . ?
Cu1 P1 C55 C60 127.6(6) . . . . ?
Cu1 P1 C61 C62 159.3(5) . . . . ?
Cu1 P1 C61 C66 -25.4(7) . . . . ?
Cu1 P1 C67 C68 96.8(7) . . . . ?
Cu1 P1 C67 C72 -76.4(6) . . . . ?
Cu1 P2 C37 C38 -32.1(9) . . . . ?
Cu1 P2 C37 C42 149.2(7) . . . . ?
Cu1 P2 C43 C44 -61.2(8) . . . . ?
Cu1 P2 C43 C48 109.9(8) . . . . ?
Cu1 P2 C49 C50 -28.5(7) . . . . ?
Cu1 P2 C49 C54 158.6(5) . . . . ?
Cu1 N2 N3 N4 -174.1(13) . . . . ?
Cu1 N2 N3 C80 7(2) . . . . ?
Cu1 N2 C78 C77 3.7(16) . . . . ?
Cu1 N2 C78 C79 175.6(9) . . . . ?
Cu1 N1 C73 C74 176.9(6) . . . . ?
Cu2 P3 C1 C2 -159.9(5) . . . . ?
Cu2 P3 C1 C6 20.5(8) . . . . ?
Cu2 P3 C7 C12 48.1(7) . . . . ?
Cu2 P3 C7 C8 -129.6(6) . . . . ?
Cu2 P3 C13 C14 -98.3(7) . . . . ?
Cu2 P3 C13 C18 69.8(7) . . . . ?
Cu2 P4 C19 C24 -106.3(8) . . . . ?
Cu2 P4 C19 C20 65.8(7) . . . . ?
Cu2 P4 C25 C30 -153.8(5) . . . . ?
Cu2 P4 C25 C26 27.0(8) . . . . ?
Cu2 P4 C31 C32 -132.1(6) . . . . ?
Cu2 P4 C31 C36 45.6(8) . . . . ?
Cu2 N4 C79 C78 157.2(13) . . . . ?
Cu2 N5 C80 N3 -2.3(9) . . . . ?
Cu2 N5 C80 C81 178.3(6) . . . . ?
P1 C55 C56 C57 174.2(9) . . . . ?
P1 C55 C60 C59 -174.0(9) . . . . ?
P1 C61 C62 C63 175.2(8) . . . . ?
P1 C61 C66 C65 -175.4(7) . . . . ?
P1 C67 C68 C69 -172.8(10) . . . . ?
P1 C67 C72 C71 173.6(9) . . . . ?
P2 C37 C38 C39 -178.7(10) . . . . ?
P2 C37 C42 C41 178.6(11) . . . . ?
P2 C43 C48 C47 -171.0(10) . . . . ?
P2 C49 C50 C51 -173.1(9) . . . . ?
P2 C49 C54 C53 172.8(9) . . . . ?
P3 C1 C2 C3 -179.6(9) . . . . ?
P3 C1 C6 C5 179.6(9) . . . . ?
P3 C7 C12 C11 -177.8(9) . . . . ?
P3 C7 C8 C9 177.7(9) . . . . ?
P3 C13 C14 C15 168.1(9) . . . . ?
P3 C13 C18 C17 -168.0(9) . . . . ?
P4 C31 C32 C33 177.7(10) . . . . ?
P4 C31 C36 C35 -177.7(10) . . . . ?
N2 N3 N4 Cu2 -168.9(8) . . . . ?
N2 N3 N4 C79 -0.4(13) . . . . ?
N2 N3 C80 N5 172.9(9) . . . . ?
N2 N3 C80 C81 -7.7(15) . . . . ?
N2 C78 C79 N4 2.3(15) . . . . ?
N3 N2 C78 C77 -174.3(13) . . . . ?
N3 N2 C78 C79 -2.4(14) . . . . ?
N3 N4 C79 C78 -1.2(14) . . . . ?
N3 C80 C81 C82 -179.4(11) . . . . ?
N4 N3 C80 N5 -5.9(15) . . . . ?
N4 N3 C80 C81 173.5(9) . . . . ?
C1 P3 C7 C12 176.1(7) . . . . ?
C1 P3 C7 C8 -1.6(9) . . . . ?
C1 P3 C13 C14 136.9(7) . . . . ?
C1 P3 C13 C18 -55.0(8) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C7 P3 C1 C2 74.5(8) . . . . ?
C7 P3 C1 C6 -105.1(7) . . . . ?
C7 P3 C13 C14 25.4(8) . . . . ?
C7 P3 C13 C18 -166.5(7) . . . . ?
C7 C12 C11 C10 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C13 P3 C1 C2 -39.6(8) . . . . ?
C13 P3 C1 C6 140.8(7) . . . . ?
C13 P3 C7 C12 -74.0(8) . . . . ?
C13 P3 C7 C8 108.3(8) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C24 C19 P4 171.8(9) . . . . ?
C23 C24 C19 C20 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 P4 -172.5(8) . . . . ?
C21 C20 C19 C24 0.0 . . . . ?
C19 P4 C25 C30 86.3(8) . . . . ?
C19 P4 C25 C26 -92.9(7) . . . . ?
C19 P4 C31 C32 -13.3(9) . . . . ?
C19 P4 C31 C36 164.4(7) . . . . ?
C19 C24 C23 C22 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C30 C25 P4 -179.2(9) . . . . ?
C29 C30 C25 C26 0.0 . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 P4 179.2(8) . . . . ?
C27 C26 C25 C30 0.0 . . . . ?
C25 P4 C19 C24 19.5(9) . . . . ?
C25 P4 C19 C20 -168.4(7) . . . . ?
C25 P4 C31 C32 93.5(8) . . . . ?
C25 P4 C31 C36 -88.8(8) . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C31 P4 C19 C24 131.9(8) . . . . ?
C31 P4 C19 C20 -56.0(9) . . . . ?
C31 P4 C25 C30 -21.5(8) . . . . ?
C31 P4 C25 C26 159.3(6) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C37 P2 C43 C44 66.6(9) . . . . ?
C37 P2 C43 C48 -122.3(8) . . . . ?
C37 P2 C49 C50 -155.0(6) . . . . ?
C37 P2 C49 C54 32.0(8) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C45 C44 C43 P2 171.0(10) . . . . ?
C45 C44 C43 C48 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C43 P2 C37 C38 -155.9(7) . . . . ?
C43 P2 C37 C42 25.4(10) . . . . ?
C43 P2 C49 C50 93.7(8) . . . . ?
C43 P2 C49 C54 -79.3(8) . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C49 P2 C37 C38 92.2(8) . . . . ?
C49 P2 C37 C42 -86.4(9) . . . . ?
C49 P2 C43 C44 174.6(8) . . . . ?
C49 P2 C43 C48 -14.4(10) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C55 P1 C61 C62 -71.2(8) . . . . ?
C55 P1 C61 C66 104.1(7) . . . . ?
C55 P1 C67 C68 -25.6(9) . . . . ?
C55 P1 C67 C72 161.2(6) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C61 P1 C55 C56 -177.7(6) . . . . ?
C61 P1 C55 C60 -3.6(9) . . . . ?
C61 P1 C67 C68 -137.0(8) . . . . ?
C61 P1 C67 C72 49.8(8) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C67 P1 C55 C56 71.5(8) . . . . ?
C67 P1 C55 C60 -114.4(8) . . . . ?
C67 P1 C61 C62 39.3(8) . . . . ?
C67 P1 C61 C66 -145.4(6) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C76 C77 N1 Cu1 -176.9(6) . . . . ?
C76 C77 N1 C73 0.0 . . . . ?
C76 C77 C78 N2 174.5(11) . . . . ?
C76 C77 C78 C79 3.9(17) . . . . ?
C77 C76 C75 C74 0.0 . . . . ?
C77 N1 C73 C74 0.0 . . . . ?
C77 C78 C79 N4 174.8(12) . . . . ?
N1 C77 C78 N2 -4.1(18) . . . . ?
N1 C77 C78 C79 -174.7(11) . . . . ?
N1 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C75 C76 C77 N1 0.0 . . . . ?
C75 C76 C77 C78 -178.5(11) . . . . ?
C78 N2 N3 N4 1.8(13) . . . . ?
C78 N2 N3 C80 -177.2(13) . . . . ?
C78 C77 N1 Cu1 1.8(10) . . . . ?
C78 C77 N1 C73 178.7(10) . . . . ?
C82 C83 C84 N5 0.0 . . . . ?
C83 C82 C81 C80 0.0 . . . . ?
C83 C84 N5 Cu2 -178.1(6) . . . . ?
C83 C84 N5 C80 0.0 . . . . ?
C84 N5 C80 N3 179.4(10) . . . . ?
C84 N5 C80 C81 0.0 . . . . ?
N5 C80 C81 C82 0.0 . . . . ?
C80 N3 N4 Cu2 10.1(14) . . . . ?
C80 N3 N4 C79 178.6(12) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.39(4)
2 0.61(4)

####################################################################### 
# 
# 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_0066
_database_code_depnum_ccdc_archive 'CCDC 2194953'
loop_
_audit_author_name
_audit_author_address
'Li-Xin Wang'
;Yangtze University
China
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C43 H34 Cu N4 O P2, Cl O4'
_chemical_formula_sum            'C43 H34 Cl Cu N4 O5 P2'
_chemical_formula_weight         847.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.535(3)
_cell_length_b                   25.303(6)
_cell_length_c                   14.450(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.253(5)
_cell_angle_gamma                90
_cell_volume                     4173.8(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.9194
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65399
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.662
_diffrn_reflns_theta_min         1.610
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7760
_reflns_number_total             9694
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.919
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9694
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.117
_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)+(0.1258P)²+4.0254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2044
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 Cl2-O8A = Cl2-O9A = Cl2-O6A = Cl2-O7A
 1.42 with sigma of 0.01
 Cl2-O9 = Cl2-O8 = Cl2-O7 = Cl2-O6
 1.42 with sigma of 0.01
 Cl1-O5 = Cl1-O4 = Cl1-O2 = Cl1-O3
 1.42 with sigma of 0.01
 O6A-O7A = O6A-O8A = O6A-O9A = O7A-O8A = O7A-O9A = O8A-O9A
 2.35 with sigma of 0.02
 O6-O7 = O6-O8 = O6-O9 = O7-O8 = O7-O9 = O8-O9
 2.35 with sigma of 0.02
 O2-O3 = O2-O4 = O2-O5 = O3-O4 = O3-O5 = O4-O5
 2.35 with sigma of 0.02
 Cl2-O6A \\sim Cl2-O8A \\sim Cl2-O9A \\sim Cl2-O7A
 with sigma of 0.02
 Cl2-O9 \\sim Cl2-O8 \\sim Cl2-O6 \\sim Cl2-O7
 with sigma of 0.02
 O2-O3 \\sim O2-O4 \\sim O2-O5 \\sim O3-O4 \\sim O3-O5 \\sim O4-O5
 with sigma of 0.04
 O6-O7 \\sim O6-O8 \\sim O6-O9 \\sim O7-O8 \\sim O7-O9 \\sim O8-O9
 with sigma of 0.04
 Cl1-O5 \\sim Cl1-O2 \\sim Cl1-O3 \\sim Cl1-O4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim O9A \\sim O6 \\sim O8A \\sim O7A \\sim O8 \\sim O6A \\sim O9 \\sim
O7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl1 \\sim O2 \\sim O3 \\sim O4 \\sim O5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O9A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 Cl2, O6A, O8A, O9A, O7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl2, O9, O8, O6, O7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1, O5, O2, O3, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(O9A)=0.5*(1-FVAR(2))
 Sof(O6)=Sof(O7)=Sof(O8)=Sof(O9)=0.5*FVAR(2)
 Fixed Sof: Cl1(0.5) O2(0.5) O3(0.5) O4(0.5) O5(0.5) Cl2(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C43(H43), C44(H44)
;
_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 0.55060(3) 0.17238(2) 0.58406(3) 0.04057(15) Uani 1 1 d . . . . .
P1 P 0.57115(7) 0.14686(3) 0.43947(6) 0.0378(2) Uani 1 1 d . . . . .
P2 P 0.53765(7) 0.25898(3) 0.60859(6) 0.03405(19) Uani 1 1 d . . . . .
O1 O 0.39509(18) 0.22800(8) 0.42396(15) 0.0355(5) Uani 1 1 d . . . . .
N N 0.7391(4) 0.12035(14) 0.7343(3) 0.0739(12) Uani 1 1 d . . . . .
N1 N 0.4047(3) 0.13542(12) 0.6243(2) 0.0512(7) Uani 1 1 d . . . . .
N2 N 0.6308(3) 0.12922(12) 0.6943(2) 0.0550(8) Uani 1 1 d . . . . .
N4 N 0.7277(6) 0.08372(18) 0.8003(3) 0.100(2) Uani 1 1 d . . . . .
H4 H 0.785731 0.071182 0.837824 0.120 Uiso 1 1 calc R U . . .
C1 C 0.9005(5) 0.0514(2) 0.4041(7) 0.098(2) Uani 1 1 d . . . . .
H1 H 0.967506 0.031980 0.398270 0.118 Uiso 1 1 calc R U . . .
C3 C 0.7143(4) 0.08614(17) 0.3360(4) 0.0680(12) Uani 1 1 d . . . . .
H3 H 0.654929 0.089101 0.285389 0.082 Uiso 1 1 calc R U . . .
C4 C 0.7020(3) 0.11043(13) 0.4213(3) 0.0505(9) Uani 1 1 d . . . . .
C5 C 0.7892(3) 0.10383(16) 0.4977(4) 0.0627(12) Uani 1 1 d . . . . .
H5 H 0.781860 0.119669 0.554688 0.075 Uiso 1 1 calc R U . . .
C6 C 0.8874(4) 0.0734(2) 0.4885(6) 0.087(2) Uani 1 1 d . . . . .
H6 H 0.944477 0.068013 0.539949 0.105 Uiso 1 1 calc R U . . .
C7 C 0.2748(4) 0.03170(17) 0.3293(5) 0.0761(15) Uani 1 1 d . . . . .
H7 H 0.213785 0.008562 0.309063 0.091 Uiso 1 1 calc R U . . .
C8 C 0.3022(4) 0.07140(18) 0.2716(4) 0.0728(14) Uani 1 1 d . . . . .
H8 H 0.260480 0.074516 0.211854 0.087 Uiso 1 1 calc R U . . .
C9 C 0.3921(4) 0.10729(15) 0.3014(3) 0.0554(9) Uani 1 1 d . . . . .
H9 H 0.409777 0.134262 0.261957 0.067 Uiso 1 1 calc R U . . .
C10 C 0.4545(3) 0.10219(13) 0.3903(3) 0.0409(7) Uani 1 1 d . . . . .
C11 C 0.4275(4) 0.06108(14) 0.4478(3) 0.0570(10) Uani 1 1 d . . . . .
H11 H 0.469613 0.056900 0.507230 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3368(5) 0.02625(17) 0.4157(4) 0.0739(14) Uani 1 1 d . . . . .
H12 H 0.318746 -0.001102 0.454154 0.089 Uiso 1 1 calc R U . . .
C13 C 0.5487(3) 0.29405(15) 0.2503(3) 0.0535(9) Uani 1 1 d . . . . .
H13 H 0.543971 0.324535 0.213994 0.064 Uiso 1 1 calc R U . . .
C14 C 0.4680(3) 0.28577(13) 0.3113(2) 0.0430(7) Uani 1 1 d . . . . .
H14 H 0.409980 0.310633 0.316867 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4753(3) 0.23970(12) 0.3638(2) 0.0345(6) Uani 1 1 d . . . . .
C16 C 0.5632(3) 0.20206(12) 0.3583(2) 0.0374(6) Uani 1 1 d . . . . .
C17 C 0.6432(3) 0.21193(15) 0.2965(3) 0.0483(8) Uani 1 1 d . . . . .
H17 H 0.702195 0.187518 0.291255 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6362(3) 0.25762(17) 0.2427(3) 0.0573(10) Uani 1 1 d . . . . .
H18 H 0.690132 0.263685 0.201824 0.069 Uiso 1 1 calc R U . . .
C19 C 0.1849(3) 0.32907(16) 0.4700(3) 0.0518(9) Uani 1 1 d . . . . .
H19 H 0.111901 0.341697 0.443615 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2397(3) 0.35050(16) 0.5521(3) 0.0530(9) Uani 1 1 d . . . . .
H20 H 0.204533 0.377935 0.580610 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3479(3) 0.33110(15) 0.5923(3) 0.0475(8) Uani 1 1 d . . . . .
H21 H 0.384366 0.345806 0.647917 0.057 Uiso 1 1 calc R U . . .
C22 C 0.4031(3) 0.29006(12) 0.5512(2) 0.0368(6) Uani 1 1 d . . . . .
C23 C 0.3462(3) 0.27019(12) 0.4668(2) 0.0349(6) Uani 1 1 d . . . . .
C24 C 0.2376(3) 0.28874(14) 0.4263(2) 0.0421(7) Uani 1 1 d . . . . .
H24 H 0.200643 0.274327 0.370567 0.051 Uiso 1 1 calc R U . . .
C25 C 0.5073(4) 0.3051(2) 0.9113(3) 0.0633(11) Uani 1 1 d . . . . .
H25 H 0.497933 0.314737 0.971919 0.076 Uiso 1 1 calc R U . . .
C26 C 0.5793(4) 0.33431(18) 0.8634(3) 0.0615(11) Uani 1 1 d . . . . .
H26 H 0.619855 0.363048 0.892202 0.074 Uiso 1 1 calc R U . . .
C27 C 0.5919(3) 0.32120(15) 0.7723(3) 0.0491(8) Uani 1 1 d . . . . .
H27 H 0.639900 0.341432 0.739707 0.059 Uiso 1 1 calc R U . . .
C28 C 0.5331(3) 0.27795(13) 0.7299(2) 0.0394(7) Uani 1 1 d . . . . .
C29 C 0.4620(3) 0.24785(15) 0.7802(2) 0.0451(8) Uani 1 1 d . . . . .
H29 H 0.423477 0.218292 0.752663 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4485(3) 0.26159(18) 0.8705(3) 0.0547(9) Uani 1 1 d . . . . .
H30 H 0.400279 0.241730 0.903505 0.066 Uiso 1 1 calc R U . . .
C31 C 0.8545(4) 0.3517(2) 0.5366(4) 0.0729(13) Uani 1 1 d . . . . .
H31 H 0.920263 0.370617 0.525436 0.087 Uiso 1 1 calc R U . . .
C32 C 0.7436(5) 0.3714(2) 0.5059(5) 0.0830(16) Uani 1 1 d . . . . .
H32 H 0.734855 0.402692 0.472007 0.100 Uiso 1 1 calc R U . . .
C33 C 0.6449(4) 0.34414(16) 0.5260(4) 0.0608(11) Uani 1 1 d . . . . .
H33 H 0.570324 0.357513 0.506168 0.073 Uiso 1 1 calc R U . . .
C34 C 0.6584(3) 0.29733(13) 0.5752(2) 0.0371(6) Uani 1 1 d . . . . .
C35 C 0.7705(3) 0.27719(15) 0.6018(3) 0.0454(8) Uani 1 1 d . . . . .
H35 H 0.780109 0.244813 0.632412 0.054 Uiso 1 1 calc R U . . .
C36 C 0.8673(3) 0.30477(18) 0.5831(3) 0.0573(10) Uani 1 1 d . . . . .
H36 H 0.941859 0.291300 0.602369 0.069 Uiso 1 1 calc R U . . .
C37 C 0.2922(4) 0.14078(17) 0.5848(3) 0.0612(11) Uani 1 1 d . . . . .
H37 H 0.275954 0.163629 0.534183 0.073 Uiso 1 1 calc R U . . .
C38 C 0.2012(5) 0.1149(2) 0.6142(5) 0.0862(17) Uani 1 1 d . . . . .
H38 H 0.124705 0.119706 0.584840 0.103 Uiso 1 1 calc R U . . .
C39 C 0.2264(7) 0.0815(2) 0.6891(6) 0.110(3) Uani 1 1 d . . . . .
H39 H 0.166132 0.063347 0.711462 0.132 Uiso 1 1 calc R U . . .
C40 C 0.3402(7) 0.0746(2) 0.7315(5) 0.101(2) Uani 1 1 d . . . . .
H40 H 0.357198 0.051863 0.782165 0.121 Uiso 1 1 calc R U . . .
C41 C 0.4294(5) 0.10228(15) 0.6970(3) 0.0617(11) Uani 1 1 d . . . . .
C42 C 0.5547(5) 0.09841(15) 0.7329(3) 0.0630(12) Uani 1 1 d . . . . .
C43 C 0.6182(9) 0.0692(2) 0.8010(4) 0.097(2) Uani 1 1 d . . . . .
H43 H 0.590367 0.044300 0.839800 0.116 Uiso 1 1 calc R U . . .
C44 C 0.8144(5) 0.0578(2) 0.3271(6) 0.0914(19) Uani 1 1 d . . . . .
H44 H 0.824314 0.043085 0.269778 0.110 Uiso 1 1 calc R U . . .
Cl1 Cl 0.9363(3) 0.51063(10) 0.4688(2) 0.0924(9) Uani 0.5 1 d D U P A -1
O2 O 0.9255(14) 0.5304(4) 0.3763(5) 0.167(4) Uani 0.5 1 d D U P A -1
O3 O 0.8235(8) 0.5089(5) 0.5035(7) 0.149(3) Uani 0.5 1 d D U P A -1
O4 O 1.0033(12) 0.5477(5) 0.5315(8) 0.152(4) Uani 0.5 1 d D U P A -1
O5 O 0.9931(16) 0.4610(4) 0.4808(12) 0.175(5) Uani 0.5 1 d D U P A -1
Cl2 Cl 0.50605(18) 0.48698(10) 0.34789(19) 0.0748(6) Uani 0.5 1 d D U P . .
O6 O 0.4806(6) 0.4705(4) 0.2534(4) 0.0541(19) Uani 0.351(5) 1 d D U P B 1
O7 O 0.4900(7) 0.5446(2) 0.3600(6) 0.0545(19) Uani 0.351(5) 1 d D U P B 1
O8 O 0.6306(5) 0.4844(5) 0.3791(9) 0.091(3) Uani 0.351(5) 1 d D U P B 1
O9 O 0.4537(6) 0.4472(3) 0.4035(5) 0.063(2) Uani 0.351(5) 1 d D U P B 1
O6A O 0.500(2) 0.4954(7) 0.2470(6) 0.062(4) Uani 0.149(5) 1 d D U P B 2
O7A O 0.4258(16) 0.5267(7) 0.3683(14) 0.071(5) Uani 0.149(5) 1 d D U P B 2
O8A O 0.6138(11) 0.5066(7) 0.3958(15) 0.061(4) Uani 0.149(5) 1 d D U P B 2
O9A O 0.4932(8) 0.4337(3) 0.3401(7) 0.019(2) Uani 0.149(5) 1 d D U P B 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 P1 2.2318(11) . ?
Cu1 P2 2.2281(10) . ?
Cu1 N1 2.080(3) . ?
Cu1 N2 2.040(3) . ?
P1 C4 1.819(4) . ?
P1 C10 1.821(3) . ?
P1 C16 1.818(3) . ?
P2 C22 1.829(3) . ?
P2 C28 1.825(3) . ?
P2 C34 1.819(3) . ?
O1 C15 1.390(4) . ?
O1 C23 1.394(4) . ?
N N2 1.319(5) . ?
N N4 1.349(7) . ?
N1 C37 1.347(6) . ?
N1 C41 1.342(5) . ?
N2 C42 1.353(6) . ?
N4 H4 0.8600 . ?
N4 C43 1.317(9) . ?
C1 H1 0.9300 . ?
C1 C6 1.368(10) . ?
C1 C44 1.390(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(7) . ?
C3 C44 1.381(7) . ?
C4 C5 1.393(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.370(8) . ?
C7 C12 1.354(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(5) . ?
C10 C11 1.395(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.387(5) . ?
C13 C18 1.383(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(4) . ?
C15 C16 1.401(4) . ?
C16 C17 1.396(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.373(6) . ?
C19 C24 1.386(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(5) . ?
C22 C23 1.393(4) . ?
C23 C24 1.386(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.371(7) . ?
C25 C30 1.380(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(5) . ?
C28 C29 1.397(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.384(8) . ?
C31 C36 1.363(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.396(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(5) . ?
C34 C35 1.392(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.375(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.356(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.371(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.377(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.394(7) . ?
C41 C42 1.467(7) . ?
C42 C43 1.358(7) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
Cl1 O2 1.416(7) . ?
Cl1 O3 1.461(7) . ?
Cl1 O4 1.449(8) . ?
Cl1 O5 1.415(8) . ?
Cl2 O6 1.418(6) . ?
Cl2 O7 1.483(5) . ?
Cl2 O8 1.444(6) . ?
Cl2 O9 1.470(6) . ?
Cl2 O6A 1.464(7) . ?
Cl2 O7A 1.425(7) . ?
Cl2 O8A 1.422(7) . ?
Cl2 O9A 1.359(6) . ?

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 P1 116.88(3) . . ?
N1 Cu1 P1 109.31(9) . . ?
N1 Cu1 P2 108.80(9) . . ?
N2 Cu1 P1 118.61(10) . . ?
N2 Cu1 P2 115.82(9) . . ?
N2 Cu1 N1 80.51(15) . . ?
C4 P1 Cu1 118.91(14) . . ?
C4 P1 C10 102.17(16) . . ?
C10 P1 Cu1 111.90(12) . . ?
C16 P1 Cu1 112.30(12) . . ?
C16 P1 C4 105.20(16) . . ?
C16 P1 C10 105.01(15) . . ?
C22 P2 Cu1 115.00(11) . . ?
C28 P2 Cu1 115.04(11) . . ?
C28 P2 C22 100.53(15) . . ?
C34 P2 Cu1 114.27(11) . . ?
C34 P2 C22 106.43(14) . . ?
C34 P2 C28 104.07(15) . . ?
C15 O1 C23 117.6(2) . . ?
N2 N N4 104.1(5) . . ?
C37 N1 Cu1 127.2(3) . . ?
C41 N1 Cu1 114.2(3) . . ?
C41 N1 C37 118.6(4) . . ?
N N2 Cu1 136.7(3) . . ?
N N2 C42 110.6(4) . . ?
C42 N2 Cu1 112.5(3) . . ?
N N4 H4 123.6 . . ?
C43 N4 N 112.9(4) . . ?
C43 N4 H4 123.6 . . ?
C6 C1 H1 119.7 . . ?
C6 C1 C44 120.5(5) . . ?
C44 C1 H1 119.7 . . ?
C4 C3 H3 120.0 . . ?
C44 C3 H3 120.0 . . ?
C44 C3 C4 120.0(5) . . ?
C3 C4 P1 122.6(3) . . ?
C5 C4 P1 117.8(4) . . ?
C5 C4 C3 119.5(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.4(5) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 H7 120.1 . . ?
C12 C7 H7 120.1 . . ?
C12 C7 C8 119.8(4) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 P1 124.1(3) . . ?
C9 C10 C11 119.4(3) . . ?
C11 C10 P1 116.5(3) . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(4) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 120.9(5) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 H13 119.5 . . ?
C18 C13 H13 119.5 . . ?
C18 C13 C14 120.9(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.6 . . ?
O1 C15 C16 116.3(3) . . ?
C14 C15 O1 121.8(3) . . ?
C14 C15 C16 121.9(3) . . ?
C15 C16 P1 117.1(2) . . ?
C17 C16 P1 125.0(3) . . ?
C17 C16 C15 117.7(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.7(3) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C24 120.5(3) . . ?
C24 C19 H19 119.8 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.5(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 P2 122.5(3) . . ?
C23 C22 P2 120.3(2) . . ?
C23 C22 C21 117.0(3) . . ?
C22 C23 O1 119.7(3) . . ?
C24 C23 O1 118.1(3) . . ?
C24 C23 C22 122.1(3) . . ?
C19 C24 C23 119.0(3) . . ?
C19 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C30 120.7(4) . . ?
C30 C25 H25 119.7 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 P2 123.6(3) . . ?
C27 C28 C29 119.2(3) . . ?
C29 C28 P2 117.2(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 119.3(4) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C32 C31 H31 120.0 . . ?
C36 C31 H31 120.0 . . ?
C36 C31 C32 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 P2 124.1(3) . . ?
C33 C34 C35 119.3(3) . . ?
C35 C34 P2 116.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.4(4) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
N1 C37 H37 118.0 . . ?
N1 C37 C38 124.1(5) . . ?
C38 C37 H37 118.0 . . ?
C37 C38 H38 121.4 . . ?
C37 C38 C39 117.3(6) . . ?
C39 C38 H38 121.4 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.7(5) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.8(6) . . ?
C41 C40 H40 120.6 . . ?
N1 C41 C40 120.6(5) . . ?
N1 C41 C42 114.0(4) . . ?
C40 C41 C42 125.5(5) . . ?
N2 C42 C41 118.7(3) . . ?
N2 C42 C43 107.4(6) . . ?
C43 C42 C41 133.9(6) . . ?
N4 C43 C42 105.1(5) . . ?
N4 C43 H43 127.5 . . ?
C42 C43 H43 127.5 . . ?
C1 C44 H44 120.1 . . ?
C3 C44 C1 119.8(6) . . ?
C3 C44 H44 120.1 . . ?
O2 Cl1 O3 111.9(7) . . ?
O2 Cl1 O4 109.1(7) . . ?
O4 Cl1 O3 103.1(6) . . ?
O5 Cl1 O2 113.9(8) . . ?
O5 Cl1 O3 110.5(8) . . ?
O5 Cl1 O4 107.6(9) . . ?
O6 Cl2 O7 113.0(5) . . ?
O6 Cl2 O8 110.2(6) . . ?
O6 Cl2 O9 106.3(5) . . ?
O8 Cl2 O7 98.2(5) . . ?
O8 Cl2 O9 105.5(6) . . ?
O9 Cl2 O7 122.7(5) . . ?
O7A Cl2 O6A 99.3(9) . . ?
O8A Cl2 O6A 110.5(11) . . ?
O8A Cl2 O7A 101.6(9) . . ?
O9A Cl2 O6A 94.2(8) . . ?
O9A Cl2 O7A 130.5(10) . . ?
O9A Cl2 O8A 117.6(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 P1 C4 C3 170.2(3) . . . . ?
Cu1 P1 C4 C5 -5.4(3) . . . . ?
Cu1 P1 C10 C9 132.7(3) . . . . ?
Cu1 P1 C10 C11 -46.5(3) . . . . ?
Cu1 P1 C16 C15 -43.5(3) . . . . ?
Cu1 P1 C16 C17 131.1(3) . . . . ?
Cu1 P2 C22 C21 143.9(3) . . . . ?
Cu1 P2 C22 C23 -30.6(3) . . . . ?
Cu1 P2 C28 C27 139.5(3) . . . . ?
Cu1 P2 C28 C29 -43.1(3) . . . . ?
Cu1 P2 C34 C33 135.4(3) . . . . ?
Cu1 P2 C34 C35 -44.5(3) . . . . ?
Cu1 N1 C37 C38 179.3(4) . . . . ?
Cu1 N1 C41 C40 -179.8(4) . . . . ?
Cu1 N1 C41 C42 -0.6(4) . . . . ?
Cu1 N2 C42 C41 -4.0(4) . . . . ?
Cu1 N2 C42 C43 176.1(3) . . . . ?
P1 C4 C5 C6 176.0(3) . . . . ?
P1 C10 C11 C12 178.2(3) . . . . ?
P1 C16 C17 C18 -174.3(3) . . . . ?
P2 C22 C23 O1 -3.0(4) . . . . ?
P2 C22 C23 C24 172.7(2) . . . . ?
P2 C28 C29 C30 -176.1(3) . . . . ?
P2 C34 C35 C36 -177.1(3) . . . . ?
O1 C15 C16 P1 -6.8(4) . . . . ?
O1 C15 C16 C17 178.2(3) . . . . ?
O1 C23 C24 C19 177.1(3) . . . . ?
N N2 C42 C41 -179.5(3) . . . . ?
N N2 C42 C43 0.6(5) . . . . ?
N N4 C43 C42 -0.9(6) . . . . ?
N1 C37 C38 C39 0.2(8) . . . . ?
N1 C41 C42 N2 3.1(5) . . . . ?
N1 C41 C42 C43 -177.0(5) . . . . ?
N2 N N4 C43 1.3(6) . . . . ?
N2 C42 C43 N4 0.2(6) . . . . ?
N4 N N2 Cu1 -175.1(3) . . . . ?
N4 N N2 C42 -1.1(4) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C4 P1 C10 C9 -99.0(3) . . . . ?
C4 P1 C10 C11 81.8(3) . . . . ?
C4 P1 C16 C15 -174.3(3) . . . . ?
C4 P1 C16 C17 0.3(4) . . . . ?
C4 C3 C44 C1 3.0(8) . . . . ?
C4 C5 C6 C1 2.1(7) . . . . ?
C6 C1 C44 C3 -0.7(8) . . . . ?
C7 C8 C9 C10 0.4(7) . . . . ?
C8 C7 C12 C11 1.0(7) . . . . ?
C8 C9 C10 P1 -178.4(3) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C9 C10 C11 C12 -1.1(6) . . . . ?
C10 P1 C4 C3 46.5(4) . . . . ?
C10 P1 C4 C5 -129.1(3) . . . . ?
C10 P1 C16 C15 78.3(3) . . . . ?
C10 P1 C16 C17 -107.1(3) . . . . ?
C10 C11 C12 C7 0.2(7) . . . . ?
C12 C7 C8 C9 -1.4(7) . . . . ?
C13 C14 C15 O1 -177.9(3) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C14 C13 C18 C17 0.3(7) . . . . ?
C14 C15 C16 P1 174.0(3) . . . . ?
C14 C15 C16 C17 -1.0(5) . . . . ?
C15 O1 C23 C22 -87.6(3) . . . . ?
C15 O1 C23 C24 96.4(3) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 P1 C4 C3 -62.9(4) . . . . ?
C16 P1 C4 C5 121.4(3) . . . . ?
C16 P1 C10 C9 10.6(4) . . . . ?
C16 P1 C10 C11 -168.6(3) . . . . ?
C16 C17 C18 C13 0.0(6) . . . . ?
C18 C13 C14 C15 -1.0(6) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C20 C19 C24 C23 0.3(5) . . . . ?
C20 C21 C22 P2 -173.3(3) . . . . ?
C20 C21 C22 C23 1.4(5) . . . . ?
C21 C22 C23 O1 -177.9(3) . . . . ?
C21 C22 C23 C24 -2.1(5) . . . . ?
C22 P2 C28 C27 -96.3(3) . . . . ?
C22 P2 C28 C29 81.1(3) . . . . ?
C22 P2 C34 C33 7.3(4) . . . . ?
C22 P2 C34 C35 -172.5(3) . . . . ?
C22 C23 C24 C19 1.3(5) . . . . ?
C23 O1 C15 C14 -31.5(4) . . . . ?
C23 O1 C15 C16 149.3(3) . . . . ?
C24 C19 C20 C21 -1.0(6) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C26 C25 C30 C29 -0.6(6) . . . . ?
C26 C27 C28 P2 176.9(3) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C27 C28 C29 C30 1.4(5) . . . . ?
C28 P2 C22 C21 19.8(3) . . . . ?
C28 P2 C22 C23 -154.8(3) . . . . ?
C28 P2 C34 C33 -98.3(4) . . . . ?
C28 P2 C34 C35 81.8(3) . . . . ?
C28 C29 C30 C25 -0.9(5) . . . . ?
C30 C25 C26 C27 1.5(7) . . . . ?
C31 C32 C33 C34 -0.9(8) . . . . ?
C32 C31 C36 C35 -1.5(7) . . . . ?
C32 C33 C34 P2 178.2(4) . . . . ?
C32 C33 C34 C35 -1.9(7) . . . . ?
C33 C34 C35 C36 3.0(6) . . . . ?
C34 P2 C22 C21 -88.4(3) . . . . ?
C34 P2 C22 C23 97.0(3) . . . . ?
C34 P2 C28 C27 13.7(3) . . . . ?
C34 P2 C28 C29 -168.9(3) . . . . ?
C34 C35 C36 C31 -1.4(6) . . . . ?
C36 C31 C32 C33 2.6(9) . . . . ?
C37 N1 C41 C40 -0.8(6) . . . . ?
C37 N1 C41 C42 178.4(3) . . . . ?
C37 C38 C39 C40 -0.5(9) . . . . ?
C38 C39 C40 C41 0.1(10) . . . . ?
C39 C40 C41 N1 0.5(8) . . . . ?
C39 C40 C41 C42 -178.6(5) . . . . ?
C40 C41 C42 N2 -177.7(4) . . . . ?
C40 C41 C42 C43 2.1(8) . . . . ?
C41 N1 C37 C38 0.4(6) . . . . ?
C41 C42 C43 N4 -179.7(5) . . . . ?
C44 C1 C6 C5 -1.8(8) . . . . ?
C44 C3 C4 P1 -178.3(4) . . . . ?
C44 C3 C4 C5 -2.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
