# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7303
_database_code_depnum_ccdc_archive 'CCDC 1943787'
loop_
_audit_author_name
_audit_author_address
'Jing xiang'
;yangtze university
China
;
_audit_update_record             
;
2019-07-29 deposited with the CCDC.	2020-07-20 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            'C4.68 H3.51 Cl0.10 Cu0.10 N0.39 O0.39 P0.20'
_chemical_formula_weight         87.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9189(10)
_cell_length_b                   31.935(2)
_cell_length_c                   12.9477(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.968(10)
_cell_angle_gamma                90
_cell_volume                     4381.3(7)
_cell_formula_units_Z            41
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2557
_cell_measurement_theta_min      3.7710
_cell_measurement_theta_max      67.0780

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.348
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_T_min  0.89340
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.1281
_diffrn_reflns_number            14886
_diffrn_reflns_av_unetI/netI     0.1239
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.767
_diffrn_reflns_theta_max         67.243
_diffrn_reflns_theta_full        67.243
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7839
_reflns_number_gt                4202
_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)+(0.1142P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7839
_refine_ls_number_parameters     560
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2620
_refine_ls_wR_factor_gt          0.2287
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001

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 0.18171(9) 0.13575(3) 0.21220(8) 0.0432(3) Uani 1 1 d . . . . .
N1 N -0.0013(5) 0.16128(16) 0.1740(4) 0.0450(12) Uani 1 1 d . U . . .
N2 N 0.2185(5) 0.19968(17) 0.2531(4) 0.0482(13) Uani 1 1 d . U . . .
N4 N 0.5299(7) 0.1741(2) 0.3079(7) 0.083(2) Uani 1 1 d . U . . .
N3 N -0.0942(7) 0.0662(2) 0.0684(6) 0.075(2) Uani 1 1 d . U . . .
P1 P 0.18905(17) 0.08977(5) 0.34670(14) 0.0453(4) Uani 1 1 d . . . . .
P2 P 0.26034(16) 0.12881(5) 0.06480(14) 0.0438(4) Uani 1 1 d . . . . .
C1 C -0.1004(7) 0.0983(2) 0.1029(6) 0.0561(17) Uani 1 1 d . U . . .
C2 C -0.1098(6) 0.1399(2) 0.1461(6) 0.0527(16) Uani 1 1 d . U . . .
C3 C -0.2239(7) 0.1546(3) 0.1565(7) 0.0664(19) Uani 1 1 d . U . . .
H3 H -0.2964 0.1382 0.1376 0.080 Uiso 1 1 calc R U . . .
C4 C -0.2277(8) 0.1950(3) 0.1967(7) 0.072(2) Uani 1 1 d . U . . .
H4 H -0.3033 0.2064 0.2044 0.086 Uiso 1 1 calc R U . . .
C5 C -0.1180(7) 0.2172(3) 0.2245(7) 0.0650(19) Uani 1 1 d . U . . .
H5 H -0.1182 0.2439 0.2532 0.078 Uiso 1 1 calc R U . . .
C6 C -0.0074(7) 0.2006(2) 0.2104(6) 0.0506(15) Uani 1 1 d . U . . .
C7 C 0.1137(7) 0.2235(2) 0.2363(6) 0.0520(16) Uani 1 1 d . U . . .
C8 C 0.1177(9) 0.2671(2) 0.2374(6) 0.0644(19) Uani 1 1 d . U . . .
H8 H 0.0437 0.2826 0.2269 0.077 Uiso 1 1 calc R U . . .
C9 C 0.2321(9) 0.2868(3) 0.2541(7) 0.068(2) Uani 1 1 d . U . . .
H9 H 0.2366 0.3159 0.2540 0.081 Uiso 1 1 calc R U . . .
C10 C 0.3409(9) 0.2631(2) 0.2710(6) 0.067(2) Uani 1 1 d . U . . .
H10 H 0.4194 0.2759 0.2816 0.080 Uiso 1 1 calc R U . . .
C11 C 0.3311(7) 0.2201(2) 0.2721(6) 0.0560(16) Uani 1 1 d . U . . .
C12 C 0.4424(8) 0.1936(3) 0.2924(6) 0.0599(19) Uani 1 1 d . U . . .
C13 C 0.2942(8) 0.1823(2) 0.0306(5) 0.0547(17) Uani 1 1 d . U . . .
C14 C 0.1961(9) 0.2114(2) 0.0135(6) 0.0629(19) Uani 1 1 d . U . . .
H14 H 0.1139 0.2021 0.0074 0.075 Uiso 1 1 calc R U . . .
C15 C 0.2186(11) 0.2535(3) 0.0055(7) 0.080(2) Uani 1 1 d . U . . .
H15 H 0.1521 0.2725 -0.0061 0.096 Uiso 1 1 calc R U . . .
C16 C 0.3393(12) 0.2672(3) 0.0148(8) 0.092(3) Uani 1 1 d . U . . .
H16 H 0.3540 0.2958 0.0109 0.110 Uiso 1 1 calc R U . . .
C17 C 0.4387(11) 0.2402(3) 0.0297(7) 0.087(2) Uani 1 1 d . U . . .
H17 H 0.5201 0.2502 0.0353 0.105 Uiso 1 1 calc R U . . .
C18 C 0.4159(9) 0.1963(3) 0.0365(6) 0.070(2) Uani 1 1 d . U . . .
H18 H 0.4822 0.1774 0.0448 0.085 Uiso 1 1 calc R U . . .
C19 C 0.4060(7) 0.0988(2) 0.0765(6) 0.0552(17) Uani 1 1 d . U . . .
C20 C 0.4637(8) 0.0947(3) -0.0079(7) 0.073(2) Uani 1 1 d . U . . .
H20 H 0.4338 0.1100 -0.0699 0.087 Uiso 1 1 calc R U . . .
C21 C 0.5635(9) 0.0684(3) -0.0004(9) 0.087(2) Uani 1 1 d . U . . .
H21 H 0.6025 0.0662 -0.0566 0.104 Uiso 1 1 calc R U . . .
C22 C 0.6058(9) 0.0454(3) 0.0894(10) 0.092(3) Uani 1 1 d . U . . .
H22 H 0.6717 0.0266 0.0922 0.110 Uiso 1 1 calc R U . . .
C23 C 0.5546(8) 0.0490(3) 0.1767(9) 0.083(2) Uani 1 1 d . U . . .
H23 H 0.5862 0.0336 0.2384 0.099 Uiso 1 1 calc R U . . .
C24 C 0.4528(7) 0.0769(2) 0.1687(7) 0.0637(19) Uani 1 1 d . U . . .
H24 H 0.4169 0.0804 0.2264 0.076 Uiso 1 1 calc R U . . .
C25 C 0.1625(7) 0.1059(2) -0.0578(6) 0.0503(16) Uani 1 1 d . U . . .
C26 C 0.1684(8) 0.0636(2) -0.0769(7) 0.068(2) Uani 1 1 d . U . . .
H26 H 0.2211 0.0468 -0.0263 0.082 Uiso 1 1 calc R U . . .
C27 C 0.0984(8) 0.0455(3) -0.1687(7) 0.078(2) Uani 1 1 d . U . . .
H27 H 0.1059 0.0170 -0.1797 0.094 Uiso 1 1 d R U . . .
C28 C 0.0218(9) 0.0697(3) -0.2440(7) 0.077(2) Uani 1 1 d . U . . .
H28 H -0.0264 0.0574 -0.3056 0.093 Uiso 1 1 d R U . . .
C29 C 0.0109(8) 0.1111(3) -0.2275(7) 0.076(2) Uani 1 1 d . U . . .
H29 H -0.0425 0.1274 -0.2787 0.092 Uiso 1 1 calc R U . . .
C30 C 0.0793(8) 0.1294(3) -0.1340(7) 0.068(2) Uani 1 1 d . U . . .
H30 H 0.0692 0.1578 -0.1222 0.082 Uiso 1 1 calc R U . . .
C31 C 0.2913(7) 0.1016(2) 0.4784(6) 0.0537(17) Uani 1 1 d . U . . .
C32 C 0.4100(8) 0.1176(2) 0.4815(7) 0.0654(19) Uani 1 1 d . U . . .
H32 H 0.4370 0.1213 0.4192 0.078 Uiso 1 1 calc R U . . .
C33 C 0.4896(9) 0.1283(3) 0.5822(8) 0.076(2) Uani 1 1 d . U . . .
H33 H 0.5690 0.1396 0.5858 0.092 Uiso 1 1 calc R U . . .
C34 C 0.4505(10) 0.1221(3) 0.6734(8) 0.084(2) Uani 1 1 d . U . . .
H34 H 0.5032 0.1292 0.7388 0.101 Uiso 1 1 calc R U . . .
C35 C 0.3359(10) 0.1058(3) 0.6686(7) 0.084(2) Uani 1 1 d . U . . .
H35 H 0.3100 0.1014 0.7311 0.101 Uiso 1 1 calc R U . . .
C36 C 0.2558(9) 0.0954(3) 0.5717(6) 0.072(2) Uani 1 1 d . U . . .
H36 H 0.1770 0.0840 0.5699 0.086 Uiso 1 1 calc R U . . .
C37 C 0.0363(7) 0.0820(2) 0.3773(6) 0.0560(17) Uani 1 1 d . U . . .
C38 C -0.0251(9) 0.1174(3) 0.4049(7) 0.074(2) Uani 1 1 d . U . . .
H38 H 0.0112 0.1438 0.4056 0.088 Uiso 1 1 calc R U . . .
C39 C -0.1408(10) 0.1128(4) 0.4313(8) 0.091(2) Uani 1 1 d . U . . .
H39 H -0.1812 0.1364 0.4493 0.110 Uiso 1 1 calc R U . . .
C40 C -0.1946(10) 0.0754(4) 0.4314(9) 0.094(3) Uani 1 1 d . U . . .
H40 H -0.2739 0.0731 0.4456 0.113 Uiso 1 1 d R U . . .
C41 C -0.1349(9) 0.0410(3) 0.4079(8) 0.092(2) Uani 1 1 d . U . . .
H41 H -0.1720 0.0149 0.4084 0.110 Uiso 1 1 d R U . . .
C42 C -0.0196(8) 0.0434(3) 0.3802(7) 0.072(2) Uani 1 1 d . U . . .
H42 H 0.0217 0.0196 0.3644 0.087 Uiso 1 1 d R U . . .
C43 C 0.2377(6) 0.0372(2) 0.3178(6) 0.0473(15) Uani 1 1 d . U . . .
C44 C 0.1915(7) 0.0224(2) 0.2160(6) 0.0575(17) Uani 1 1 d . U . . .
H44 H 0.1368 0.0389 0.1662 0.069 Uiso 1 1 calc R U . . .
C45 C 0.2256(8) -0.0170(3) 0.1869(7) 0.068(2) Uani 1 1 d . U . . .
H45 H 0.1934 -0.0268 0.1181 0.082 Uiso 1 1 calc R U . . .
C46 C 0.3067(8) -0.0410(3) 0.2600(8) 0.075(2) Uani 1 1 d . U . . .
H46 H 0.3290 -0.0676 0.2413 0.091 Uiso 1 1 calc R U . . .
C47 C 0.3551(9) -0.0262(3) 0.3606(7) 0.075(2) Uani 1 1 d . U . . .
H47 H 0.4124 -0.0424 0.4093 0.090 Uiso 1 1 calc R U . . .
C48 C 0.3194(8) 0.0128(2) 0.3907(7) 0.0629(19) Uani 1 1 d . U . . .
H48 H 0.3506 0.0224 0.4599 0.076 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7363(3) 0.30844(10) 0.3592(3) 0.1008(9) Uani 1 1 d . U . . .
O1 O 0.8549(8) 0.2980(3) 0.4108(9) 0.149(3) Uani 1 1 d . U . . .
O4 O 0.6658(13) 0.2775(5) 0.3753(14) 0.229(5) Uani 1 1 d . U . . .
O2 O 0.764(2) 0.3163(6) 0.2578(15) 0.129(6) Uani 0.519(15) 1 d . U P A 1
O3 O 0.726(2) 0.3534(6) 0.3803(17) 0.122(6) Uani 0.519(15) 1 d . U P A 1
O2' O 0.672(2) 0.2910(7) 0.2609(17) 0.136(6) Uani 0.481(15) 1 d . U P A 2
O3' O 0.660(2) 0.3344(8) 0.4014(18) 0.131(6) Uani 0.481(15) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.103(5) . ?
Cu1 N2 2.123(5) . ?
Cu1 P1 2.265(2) . ?
Cu1 P2 2.285(2) . ?
N1 C2 1.340(8) . ?
N1 C6 1.348(8) . ?
N2 C7 1.347(9) . ?
N2 C11 1.361(9) . ?
N4 C12 1.118(10) . ?
N3 C1 1.125(9) . ?
P1 C37 1.821(8) . ?
P1 C43 1.826(7) . ?
P1 C31 1.838(7) . ?
P2 C13 1.824(7) . ?
P2 C19 1.831(7) . ?
P2 C25 1.837(7) . ?
C1 C2 1.455(10) . ?
C2 C3 1.369(10) . ?
C3 C4 1.395(11) . ?
C4 C5 1.365(11) . ?
C5 C6 1.370(10) . ?
C6 C7 1.478(10) . ?
C7 C8 1.393(9) . ?
C8 C9 1.369(11) . ?
C9 C10 1.382(11) . ?
C10 C11 1.376(10) . ?
C11 C12 1.451(11) . ?
C13 C18 1.388(11) . ?
C13 C14 1.394(11) . ?
C14 C15 1.377(11) . ?
C15 C16 1.366(14) . ?
C16 C17 1.363(14) . ?
C17 C18 1.431(11) . ?
C19 C24 1.373(10) . ?
C19 C20 1.393(10) . ?
C20 C21 1.360(12) . ?
C21 C22 1.358(14) . ?
C22 C23 1.382(13) . ?
C23 C24 1.408(11) . ?
C25 C26 1.379(10) . ?
C25 C30 1.388(10) . ?
C26 C27 1.375(11) . ?
C27 C28 1.362(12) . ?
C28 C29 1.349(11) . ?
C29 C30 1.388(11) . ?
C31 C36 1.369(11) . ?
C31 C32 1.385(11) . ?
C32 C33 1.423(12) . ?
C33 C34 1.363(13) . ?
C34 C35 1.343(13) . ?
C35 C36 1.386(12) . ?
C37 C42 1.382(10) . ?
C37 C38 1.402(10) . ?
C38 C39 1.394(12) . ?
C39 C40 1.332(13) . ?
C40 C41 1.348(13) . ?
C41 C42 1.391(11) . ?
C43 C48 1.374(10) . ?
C43 C44 1.377(10) . ?
C44 C45 1.387(10) . ?
C45 C46 1.367(11) . ?
C46 C47 1.366(12) . ?
C47 C48 1.390(10) . ?
Cl1 O4 1.300(13) . ?
Cl1 O1 1.349(8) . ?
Cl1 O3' 1.381(17) . ?
Cl1 O2' 1.41(2) . ?
Cl1 O2 1.439(19) . ?
Cl1 O3 1.471(18) . ?

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
N1 Cu1 N2 78.3(2) . . ?
N1 Cu1 P1 106.70(16) . . ?
N2 Cu1 P1 117.54(16) . . ?
N1 Cu1 P2 111.61(16) . . ?
N2 Cu1 P2 102.42(16) . . ?
P1 Cu1 P2 128.96(7) . . ?
C2 N1 C6 117.0(6) . . ?
C2 N1 Cu1 126.5(5) . . ?
C6 N1 Cu1 113.8(5) . . ?
C7 N2 C11 117.0(6) . . ?
C7 N2 Cu1 113.6(4) . . ?
C11 N2 Cu1 127.9(5) . . ?
C37 P1 C43 104.3(3) . . ?
C37 P1 C31 102.1(4) . . ?
C43 P1 C31 103.7(3) . . ?
C37 P1 Cu1 113.0(3) . . ?
C43 P1 Cu1 113.3(2) . . ?
C31 P1 Cu1 118.8(2) . . ?
C13 P2 C19 106.7(4) . . ?
C13 P2 C25 105.8(3) . . ?
C19 P2 C25 100.1(3) . . ?
C13 P2 Cu1 104.5(2) . . ?
C19 P2 Cu1 118.4(3) . . ?
C25 P2 Cu1 120.2(2) . . ?
N3 C1 C2 179.1(10) . . ?
N1 C2 C3 124.5(7) . . ?
N1 C2 C1 115.4(6) . . ?
C3 C2 C1 120.1(7) . . ?
C2 C3 C4 117.6(8) . . ?
C5 C4 C3 118.5(8) . . ?
C4 C5 C6 120.6(8) . . ?
N1 C6 C5 121.8(7) . . ?
N1 C6 C7 115.0(6) . . ?
C5 C6 C7 123.1(7) . . ?
N2 C7 C8 122.6(7) . . ?
N2 C7 C6 115.8(6) . . ?
C8 C7 C6 121.4(7) . . ?
C9 C8 C7 119.2(8) . . ?
C8 C9 C10 119.2(8) . . ?
C11 C10 C9 118.9(8) . . ?
N2 C11 C10 123.0(8) . . ?
N2 C11 C12 115.8(7) . . ?
C10 C11 C12 121.2(7) . . ?
N4 C12 C11 178.3(9) . . ?
C18 C13 C14 118.9(7) . . ?
C18 C13 P2 122.5(7) . . ?
C14 C13 P2 118.0(6) . . ?
C15 C14 C13 121.3(9) . . ?
C16 C15 C14 119.5(10) . . ?
C17 C16 C15 121.9(10) . . ?
C16 C17 C18 118.9(10) . . ?
C13 C18 C17 119.5(9) . . ?
C24 C19 C20 119.3(7) . . ?
C24 C19 P2 118.2(6) . . ?
C20 C19 P2 122.2(6) . . ?
C21 C20 C19 120.7(9) . . ?
C22 C21 C20 119.7(10) . . ?
C21 C22 C23 122.3(9) . . ?
C22 C23 C24 117.4(9) . . ?
C19 C24 C23 120.6(8) . . ?
C26 C25 C30 116.9(7) . . ?
C26 C25 P2 120.1(6) . . ?
C30 C25 P2 122.9(6) . . ?
C27 C26 C25 121.7(8) . . ?
C28 C27 C26 119.9(8) . . ?
C29 C28 C27 120.4(9) . . ?
C28 C29 C30 120.0(9) . . ?
C29 C30 C25 121.0(8) . . ?
C36 C31 C32 119.4(8) . . ?
C36 C31 P1 123.4(6) . . ?
C32 C31 P1 117.2(6) . . ?
C31 C32 C33 118.4(9) . . ?
C34 C33 C32 120.6(9) . . ?
C35 C34 C33 120.0(9) . . ?
C34 C35 C36 120.8(10) . . ?
C31 C36 C35 120.9(9) . . ?
C42 C37 C38 118.1(7) . . ?
C42 C37 P1 124.1(6) . . ?
C38 C37 P1 117.8(6) . . ?
C39 C38 C37 119.7(9) . . ?
C40 C39 C38 121.3(10) . . ?
C39 C40 C41 119.5(10) . . ?
C40 C41 C42 122.1(10) . . ?
C37 C42 C41 119.2(8) . . ?
C48 C43 C44 119.3(7) . . ?
C48 C43 P1 123.6(6) . . ?
C44 C43 P1 117.1(5) . . ?
C43 C44 C45 120.8(8) . . ?
C46 C45 C44 119.5(8) . . ?
C47 C46 C45 120.1(8) . . ?
C46 C47 C48 120.5(8) . . ?
C43 C48 C47 119.7(8) . . ?
O4 Cl1 O1 105.5(9) . . ?
O4 Cl1 O3' 87.5(13) . . ?
O1 Cl1 O3' 123.6(11) . . ?
O4 Cl1 O2' 70.2(12) . . ?
O1 Cl1 O2' 123.8(9) . . ?
O3' Cl1 O2' 112.3(13) . . ?
O4 Cl1 O2 122.8(11) . . ?
O1 Cl1 O2 96.1(9) . . ?
O4 Cl1 O3 129.6(12) . . ?
O1 Cl1 O3 104.9(9) . . ?
O2 Cl1 O3 92.4(12) . . ?

_refine_diff_density_max         1.493
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_7493
_database_code_depnum_ccdc_archive 'CCDC 1943789'
loop_
_audit_author_name
_audit_author_address
'Jing xiang'
;yangtze university
China
;
_audit_update_record             
;
2019-07-29 deposited with the CCDC.	2020-07-20 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            'C48 H44 Cl Cu N2 O7 P2'
_chemical_formula_weight         921.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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                   11.0935(9)
_cell_length_b                   12.6712(12)
_cell_length_c                   16.9260(12)
_cell_angle_alpha                90.048(7)
_cell_angle_beta                 101.514(6)
_cell_angle_gamma                100.446(7)
_cell_volume                     2291.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2737
_cell_measurement_theta_min      3.5360
_cell_measurement_theta_max      62.9710

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.295
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.786
_exptl_absorpt_correction_T_min  0.82405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.1281
_diffrn_reflns_number            14695
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.666
_diffrn_reflns_theta_max         67.246
_diffrn_reflns_theta_full        67.246
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8204
_reflns_number_gt                4463
_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)+(0.0612P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8204
_refine_ls_number_parameters     552
_refine_ls_number_restraints     1572
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1836
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001

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 0.78107(7) 0.16791(6) 0.20341(4) 0.0453(2) Uani 1 1 d . U . . .
N2 N 0.7175(5) 0.0377(4) 0.1196(3) 0.0591(10) Uani 1 1 d . U . . .
N1 N 0.8800(4) 0.2155(4) 0.1123(3) 0.0548(10) Uani 1 1 d . U . . .
O1 O 0.9653(4) 0.3724(3) 0.1769(2) 0.0660(11) Uani 1 1 d . U . . .
H1A H 1.0246 0.4220 0.1778 0.099 Uiso 1 1 d R U . . .
O2 O 0.5949(4) -0.0540(3) 0.1963(3) 0.0730(11) Uani 1 1 d . U . . .
H2B H 0.5982 -0.1113 0.2183 0.109 Uiso 1 1 d R U . . .
O3 O 0.1653(7) 0.5875(6) 0.3146(4) 0.154(2) Uani 1 1 d . U . . .
O4 O 0.0469(5) 0.5866(4) 0.1877(4) 0.122(2) Uani 1 1 d . U . . .
O5 O 0.2170(5) 0.7215(4) 0.2284(4) 0.1278(19) Uani 1 1 d . U . . .
O6 O 0.2450(6) 0.5494(5) 0.2067(4) 0.1350(19) Uani 1 1 d . U . . .
P1 P 0.88309(13) 0.10974(11) 0.31985(8) 0.0457(3) Uani 1 1 d . U . . .
P2 P 0.65919(13) 0.29107(11) 0.21427(8) 0.0445(3) Uani 1 1 d . U . . .
Cl1 Cl 0.17139(18) 0.61122(15) 0.23525(14) 0.0860(6) Uani 1 1 d . U . . .
C1 C 0.9496(5) 0.3125(5) 0.1105(4) 0.0585(12) Uani 1 1 d . U . . .
C2 C 1.0017(6) 0.3469(6) 0.0440(4) 0.0738(15) Uani 1 1 d . U . . .
H2 H 1.0518 0.4144 0.0447 0.089 Uiso 1 1 calc R U . . .
C3 C 0.9766(7) 0.2791(6) -0.0208(4) 0.0877(16) Uani 1 1 d . U . . .
H3 H 1.0083 0.3003 -0.0663 0.105 Uiso 1 1 calc R U . . .
C4 C 0.9038(7) 0.1777(6) -0.0204(4) 0.0852(15) Uani 1 1 d . U . . .
H4 H 0.8883 0.1303 -0.0648 0.102 Uiso 1 1 calc R U . . .
C5 C 0.8541(6) 0.1480(5) 0.0477(4) 0.0682(12) Uani 1 1 d . U . . .
C6 C 0.7708(7) 0.0450(5) 0.0539(4) 0.0709(13) Uani 1 1 d . U . . .
C7 C 0.7523(7) -0.0400(6) -0.0009(4) 0.0891(16) Uani 1 1 d . U . . .
H7 H 0.7932 -0.0345 -0.0441 0.107 Uiso 1 1 calc R U . . .
C8 C 0.6727(7) -0.1325(6) 0.0096(4) 0.0942(18) Uani 1 1 d . U . . .
H8 H 0.6571 -0.1896 -0.0278 0.113 Uiso 1 1 calc R U . . .
C9 C 0.6157(7) -0.1420(6) 0.0747(4) 0.0865(17) Uani 1 1 d . U . . .
H9 H 0.5606 -0.2042 0.0818 0.104 Uiso 1 1 calc R U . . .
C10 C 0.6436(6) -0.0537(5) 0.1304(4) 0.0672(13) Uani 1 1 d . U . . .
C11 C 1.0467(5) 0.1684(5) 0.3616(3) 0.0516(11) Uani 1 1 d . U . . .
C12 C 1.0914(5) 0.2747(5) 0.3506(3) 0.0580(12) Uani 1 1 d . U . . .
H12 H 1.0376 0.3160 0.3218 0.070 Uiso 1 1 calc R U . . .
C13 C 1.2135(6) 0.3214(5) 0.3813(4) 0.0688(15) Uani 1 1 d . U . . .
H13 H 1.2414 0.3937 0.3738 0.083 Uiso 1 1 calc R U . . .
C14 C 1.2947(6) 0.2608(6) 0.4231(4) 0.0692(15) Uani 1 1 d . U . . .
H14 H 1.3778 0.2920 0.4433 0.083 Uiso 1 1 calc R U . . .
C15 C 1.2531(6) 0.1551(5) 0.4348(4) 0.0678(14) Uani 1 1 d . U . . .
H15 H 1.3077 0.1146 0.4637 0.081 Uiso 1 1 calc R U . . .
C16 C 1.1300(5) 0.1080(5) 0.4038(3) 0.0611(12) Uani 1 1 d . U . . .
H16 H 1.1026 0.0355 0.4112 0.073 Uiso 1 1 calc R U . . .
C17 C 0.8886(5) -0.0334(5) 0.3122(3) 0.0544(11) Uani 1 1 d . U . . .
C18 C 0.9303(6) -0.0693(5) 0.2468(4) 0.0641(12) Uani 1 1 d . U . . .
H18 H 0.9512 -0.0211 0.2081 0.077 Uiso 1 1 calc R U . . .
C19 C 0.9413(7) -0.1765(5) 0.2380(4) 0.0776(16) Uani 1 1 d . U . . .
H19 H 0.9712 -0.1995 0.1947 0.093 Uiso 1 1 calc R U . . .
C20 C 0.9074(6) -0.2468(5) 0.2940(4) 0.0772(16) Uani 1 1 d . U . . .
H20 H 0.9128 -0.3187 0.2881 0.093 Uiso 1 1 calc R U . . .
C21 C 0.8659(6) -0.2137(5) 0.3581(4) 0.0726(15) Uani 1 1 d . U . . .
H21 H 0.8439 -0.2627 0.3960 0.087 Uiso 1 1 calc R U . . .
C22 C 0.8563(5) -0.1080(5) 0.3673(4) 0.0617(12) Uani 1 1 d . U . . .
H22 H 0.8274 -0.0863 0.4115 0.074 Uiso 1 1 calc R U . . .
C23 C 0.8034(5) 0.1202(5) 0.4034(3) 0.0528(11) Uani 1 1 d . U . . .
C24 C 0.8613(6) 0.1718(5) 0.4766(4) 0.0650(13) Uani 1 1 d . U . . .
H24 H 0.9466 0.2000 0.4865 0.078 Uiso 1 1 calc R U . . .
C25 C 0.7917(7) 0.1820(6) 0.5362(4) 0.0770(15) Uani 1 1 d . U . . .
H25 H 0.8308 0.2165 0.5856 0.092 Uiso 1 1 calc R U . . .
C26 C 0.6664(7) 0.1410(6) 0.5213(4) 0.0764(15) Uani 1 1 d . U . . .
H26 H 0.6204 0.1475 0.5608 0.092 Uiso 1 1 calc R U . . .
C27 C 0.6082(6) 0.0905(5) 0.4488(4) 0.0731(15) Uani 1 1 d . U . . .
H27 H 0.5228 0.0629 0.4392 0.088 Uiso 1 1 calc R U . . .
C28 C 0.6757(6) 0.0799(5) 0.3892(4) 0.0623(12) Uani 1 1 d . U . . .
H28 H 0.6353 0.0459 0.3398 0.075 Uiso 1 1 calc R U . . .
C29 C 0.4916(5) 0.2500(5) 0.2065(3) 0.0523(11) Uani 1 1 d . U . . .
C30 C 0.4420(5) 0.1436(5) 0.2153(3) 0.0601(12) Uani 1 1 d . U . . .
H30 H 0.4942 0.0932 0.2234 0.072 Uiso 1 1 calc R U . . .
C31 C 0.3130(6) 0.1111(5) 0.2121(4) 0.0684(15) Uani 1 1 d . U . . .
H31 H 0.2808 0.0394 0.2189 0.082 Uiso 1 1 calc R U . . .
C32 C 0.2357(6) 0.1823(6) 0.1994(4) 0.0683(15) Uani 1 1 d . U . . .
H32 H 0.1504 0.1597 0.1968 0.082 Uiso 1 1 calc R U . . .
C33 C 0.2827(6) 0.2884(6) 0.1903(4) 0.0677(14) Uani 1 1 d . U . . .
H33 H 0.2293 0.3379 0.1821 0.081 Uiso 1 1 calc R U . . .
C34 C 0.4097(6) 0.3219(5) 0.1932(3) 0.0609(12) Uani 1 1 d . U . . .
H34 H 0.4405 0.3938 0.1861 0.073 Uiso 1 1 calc R U . . .
C35 C 0.7083(5) 0.3711(4) 0.3093(3) 0.0519(11) Uani 1 1 d . U . . .
C36 C 0.6356(6) 0.3645(5) 0.3665(4) 0.0680(13) Uani 1 1 d . U . . .
H36 H 0.5557 0.3227 0.3557 0.082 Uiso 1 1 calc R U . . .
C37 C 0.6808(7) 0.4203(6) 0.4409(4) 0.0803(15) Uani 1 1 d . U . . .
H37 H 0.6306 0.4160 0.4791 0.096 Uiso 1 1 calc R U . . .
C38 C 0.7992(7) 0.4816(6) 0.4577(4) 0.0792(16) Uani 1 1 d . U . . .
H38 H 0.8292 0.5189 0.5071 0.095 Uiso 1 1 calc R U . . .
C39 C 0.8725(6) 0.4873(5) 0.4016(4) 0.0721(15) Uani 1 1 d . U . . .
H39 H 0.9528 0.5283 0.4129 0.087 Uiso 1 1 calc R U . . .
C40 C 0.8278(6) 0.4324(5) 0.3278(4) 0.0624(12) Uani 1 1 d . U . . .
H40 H 0.8788 0.4368 0.2900 0.075 Uiso 1 1 calc R U . . .
C41 C 0.6661(5) 0.3902(5) 0.1355(3) 0.0545(11) Uani 1 1 d . U . . .
C42 C 0.6918(6) 0.5001(5) 0.1497(4) 0.0659(13) Uani 1 1 d . U . . .
H42 H 0.7049 0.5287 0.2020 0.079 Uiso 1 1 calc R U . . .
C43 C 0.6980(6) 0.5674(6) 0.0856(4) 0.0804(17) Uani 1 1 d . U . . .
H43 H 0.7136 0.6414 0.0950 0.096 Uiso 1 1 calc R U . . .
C44 C 0.6817(6) 0.5267(6) 0.0090(4) 0.0803(17) Uani 1 1 d . U . . .
H44 H 0.6875 0.5731 -0.0332 0.096 Uiso 1 1 calc R U . . .
C45 C 0.6568(6) 0.4186(6) -0.0066(4) 0.0779(16) Uani 1 1 d . U . . .
H45 H 0.6452 0.3914 -0.0592 0.093 Uiso 1 1 calc R U . . .
C46 C 0.6490(5) 0.3492(5) 0.0566(3) 0.0635(12) Uani 1 1 d . U . . .
H46 H 0.6323 0.2753 0.0463 0.076 Uiso 1 1 calc R U . . .
O7 O 0.4729(6) 0.7578(5) 0.2211(4) 0.132(2) Uani 1 1 d . U . . .
H7A H 0.4402 0.7874 0.2521 0.198 Uiso 1 1 calc R U . . .
C47 C 0.5401(9) 0.6834(9) 0.2633(7) 0.135(3) Uani 1 1 d . U . . .
H47A H 0.6272 0.7008 0.2589 0.162 Uiso 1 1 calc R U . . .
H47B H 0.5057 0.6115 0.2403 0.162 Uiso 1 1 calc R U . . .
C48 C 0.5303(10) 0.6882(10) 0.3472(7) 0.171(4) Uani 1 1 d . U . . .
H48A H 0.5521 0.7615 0.3672 0.257 Uiso 1 1 calc R U . . .
H48B H 0.5863 0.6469 0.3781 0.257 Uiso 1 1 calc R U . . .
H48C H 0.4460 0.6593 0.3519 0.257 Uiso 1 1 calc R 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 N1 2.093(4) . ?
Cu1 N2 2.099(5) . ?
Cu1 P1 2.2635(16) . ?
Cu1 P2 2.2719(15) . ?
N2 C10 1.327(7) . ?
N2 C6 1.355(7) . ?
N1 C1 1.332(7) . ?
N1 C5 1.339(7) . ?
O1 C1 1.321(7) . ?
O2 C10 1.334(7) . ?
O3 Cl1 1.388(7) . ?
O4 Cl1 1.432(5) . ?
O5 Cl1 1.411(5) . ?
O6 Cl1 1.380(6) . ?
P1 C23 1.827(5) . ?
P1 C11 1.829(6) . ?
P1 C17 1.831(6) . ?
P2 C29 1.816(6) . ?
P2 C35 1.833(6) . ?
P2 C41 1.836(5) . ?
C1 C2 1.399(8) . ?
C2 C3 1.345(9) . ?
C3 C4 1.389(9) . ?
C4 C5 1.396(8) . ?
C5 C6 1.474(8) . ?
C6 C7 1.380(8) . ?
C7 C8 1.369(9) . ?
C8 C9 1.370(9) . ?
C9 C10 1.412(8) . ?
C11 C12 1.375(8) . ?
C11 C16 1.394(7) . ?
C12 C13 1.372(8) . ?
C13 C14 1.378(8) . ?
C14 C15 1.363(8) . ?
C15 C16 1.384(8) . ?
C17 C22 1.379(7) . ?
C17 C18 1.388(7) . ?
C18 C19 1.396(8) . ?
C19 C20 1.362(9) . ?
C20 C21 1.354(9) . ?
C21 C22 1.374(8) . ?
C23 C24 1.380(8) . ?
C23 C28 1.388(8) . ?
C24 C25 1.407(8) . ?
C25 C26 1.364(9) . ?
C26 C27 1.366(9) . ?
C27 C28 1.390(8) . ?
C29 C30 1.381(7) . ?
C29 C34 1.388(7) . ?
C30 C31 1.405(8) . ?
C31 C32 1.342(8) . ?
C32 C33 1.372(8) . ?
C33 C34 1.386(8) . ?
C35 C36 1.371(7) . ?
C35 C40 1.386(8) . ?
C36 C37 1.399(8) . ?
C37 C38 1.375(9) . ?
C38 C39 1.361(9) . ?
C39 C40 1.385(8) . ?
C41 C42 1.380(8) . ?
C41 C46 1.396(8) . ?
C42 C43 1.387(8) . ?
C43 C44 1.361(9) . ?
C44 C45 1.361(9) . ?
C45 C46 1.392(8) . ?
O7 C47 1.414(10) . ?
C47 C48 1.448(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 77.95(19) . . ?
N1 Cu1 P1 119.09(13) . . ?
N2 Cu1 P1 108.86(13) . . ?
N1 Cu1 P2 107.68(13) . . ?
N2 Cu1 P2 120.78(14) . . ?
P1 Cu1 P2 116.96(6) . . ?
C10 N2 C6 118.6(5) . . ?
C10 N2 Cu1 125.7(4) . . ?
C6 N2 Cu1 115.1(4) . . ?
C1 N1 C5 119.8(5) . . ?
C1 N1 Cu1 123.9(4) . . ?
C5 N1 Cu1 115.6(4) . . ?
C23 P1 C11 104.2(3) . . ?
C23 P1 C17 103.9(3) . . ?
C11 P1 C17 102.1(3) . . ?
C23 P1 Cu1 112.36(18) . . ?
C11 P1 Cu1 120.70(18) . . ?
C17 P1 Cu1 111.81(19) . . ?
C29 P2 C35 102.9(3) . . ?
C29 P2 C41 101.9(2) . . ?
C35 P2 C41 104.6(3) . . ?
C29 P2 Cu1 120.7(2) . . ?
C35 P2 Cu1 113.31(17) . . ?
C41 P2 Cu1 111.61(19) . . ?
O6 Cl1 O3 110.1(5) . . ?
O6 Cl1 O5 110.8(4) . . ?
O3 Cl1 O5 111.1(4) . . ?
O6 Cl1 O4 109.1(4) . . ?
O3 Cl1 O4 108.0(4) . . ?
O5 Cl1 O4 107.6(3) . . ?
O1 C1 N1 114.0(5) . . ?
O1 C1 C2 123.3(6) . . ?
N1 C1 C2 122.7(6) . . ?
C3 C2 C1 117.6(6) . . ?
C2 C3 C4 120.7(7) . . ?
C3 C4 C5 119.0(7) . . ?
N1 C5 C4 120.2(6) . . ?
N1 C5 C6 115.7(5) . . ?
C4 C5 C6 124.1(6) . . ?
N2 C6 C7 122.1(6) . . ?
N2 C6 C5 115.2(5) . . ?
C7 C6 C5 122.7(6) . . ?
C8 C7 C6 118.6(7) . . ?
C9 C8 C7 120.7(7) . . ?
C8 C9 C10 117.5(7) . . ?
N2 C10 O2 114.7(5) . . ?
N2 C10 C9 122.3(6) . . ?
O2 C10 C9 122.9(6) . . ?
C12 C11 C16 118.0(6) . . ?
C12 C11 P1 120.0(4) . . ?
C16 C11 P1 122.0(4) . . ?
C11 C12 C13 121.5(6) . . ?
C12 C13 C14 119.8(6) . . ?
C15 C14 C13 120.0(6) . . ?
C14 C15 C16 120.2(6) . . ?
C15 C16 C11 120.4(6) . . ?
C22 C17 C18 117.5(6) . . ?
C22 C17 P1 124.9(5) . . ?
C18 C17 P1 117.6(4) . . ?
C17 C18 C19 121.1(6) . . ?
C20 C19 C18 118.9(7) . . ?
C21 C20 C19 121.0(7) . . ?
C20 C21 C22 120.2(6) . . ?
C21 C22 C17 121.3(6) . . ?
C24 C23 C28 119.1(5) . . ?
C24 C23 P1 123.6(5) . . ?
C28 C23 P1 117.1(5) . . ?
C23 C24 C25 120.2(6) . . ?
C26 C25 C24 119.8(7) . . ?
C25 C26 C27 120.4(6) . . ?
C26 C27 C28 120.5(7) . . ?
C23 C28 C27 120.0(6) . . ?
C30 C29 C34 117.7(6) . . ?
C30 C29 P2 119.7(4) . . ?
C34 C29 P2 122.6(5) . . ?
C29 C30 C31 120.3(6) . . ?
C32 C31 C30 120.8(6) . . ?
C31 C32 C33 119.9(6) . . ?
C32 C33 C34 120.0(6) . . ?
C29 C34 C33 121.2(6) . . ?
C36 C35 C40 118.4(6) . . ?
C36 C35 P2 122.3(5) . . ?
C40 C35 P2 119.0(4) . . ?
C35 C36 C37 120.4(6) . . ?
C38 C37 C36 120.2(7) . . ?
C39 C38 C37 119.6(6) . . ?
C38 C39 C40 120.3(7) . . ?
C39 C40 C35 121.0(6) . . ?
C42 C41 C46 119.1(6) . . ?
C42 C41 P2 124.6(5) . . ?
C46 C41 P2 116.3(5) . . ?
C41 C42 C43 119.5(6) . . ?
C44 C43 C42 120.9(7) . . ?
C45 C44 C43 120.7(7) . . ?
C44 C45 C46 119.6(7) . . ?
C41 C46 C45 120.2(6) . . ?
O7 C47 C48 108.7(9) . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_7384
_database_code_depnum_ccdc_archive 'CCDC 1943788'
loop_
_audit_author_name
_audit_author_address
'Jing xiang'
;yangtze university
China
;
_audit_update_record             
;
2019-07-29 deposited with the CCDC.	2020-07-20 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            'C48 H34 Cl Cu N4 O5 P2'
_chemical_formula_weight         907.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.2095(6)
_cell_length_b                   11.1731(3)
_cell_length_c                   31.1132(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.061(2)
_cell_angle_gamma                90
_cell_volume                     8763.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7909
_cell_measurement_theta_min      3.4770
_cell_measurement_theta_max      71.4310

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             3728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.375
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_correction_T_min  0.53049
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.1281
_diffrn_reflns_number            27379
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.506
_diffrn_reflns_theta_max         67.244
_diffrn_reflns_theta_full        67.244
_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             7864
_reflns_number_gt                5806
_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)+(0.1746P)²+25.5676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7864
_refine_ls_number_parameters     587
_refine_ls_number_restraints     1896
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0859
_refine_ls_wR_factor_ref         0.2785
_refine_ls_wR_factor_gt          0.2555
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.003

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 0.12849(3) -0.00553(6) 0.14008(2) 0.0433(3) Uani 1 1 d . U . . .
N1 N 0.13000(18) -0.1770(4) 0.16935(14) 0.0504(9) Uani 1 1 d . U . . .
N2 N 0.09785(18) 0.0324(4) 0.20170(14) 0.0484(9) Uani 1 1 d . U . . .
N3 N 0.1999(3) -0.2866(5) 0.0834(2) 0.0869(17) Uani 1 1 d . U . . .
N4 N 0.1033(3) 0.3229(5) 0.1717(2) 0.0797(15) Uani 1 1 d . U . . .
O1 O 0.17425(14) -0.0369(3) 0.04638(11) 0.0503(7) Uani 1 1 d . U . . .
O2 O 0.4269(5) 0.0783(17) 0.1145(5) 0.124(3) Uani 0.566(9) 1 d . U P A 1
O3 O 0.4297(8) 0.0136(18) 0.1873(6) 0.149(4) Uani 0.566(9) 1 d . U P A 1
O4 O 0.4716(5) 0.1581(16) 0.1806(4) 0.125(3) Uani 0.566(9) 1 d . U P A 1
O5 O 0.3859(5) 0.1218(15) 0.1837(5) 0.117(3) Uani 0.566(9) 1 d . U P A 1
O2' O 0.4347(8) 0.0182(18) 0.1312(7) 0.113(3) Uani 0.434(9) 1 d . U P A 2
O3' O 0.3876(8) 0.052(2) 0.1828(6) 0.111(3) Uani 0.434(9) 1 d . U P A 2
O4' O 0.4797(7) 0.071(2) 0.1735(7) 0.133(4) Uani 0.434(9) 1 d . U P A 2
O5' O 0.4237(7) 0.2259(19) 0.1589(6) 0.132(3) Uani 0.434(9) 1 d . U P A 2
P1 P 0.21404(5) 0.05514(11) 0.13215(4) 0.0418(3) Uani 1 1 d . U . . .
P2 P 0.07181(5) -0.00201(12) 0.08394(4) 0.0446(3) Uani 1 1 d . U . . .
Cl1 Cl 0.43195(10) 0.1008(4) 0.16064(12) 0.1422(13) Uani 1 1 d . U . . .
C1 C 0.1755(3) -0.2790(5) 0.1132(2) 0.0619(11) Uani 1 1 d . U . . .
C2 C 0.1443(2) -0.2818(5) 0.15211(19) 0.0569(11) Uani 1 1 d . U . . .
C3 C 0.1324(3) -0.3909(6) 0.1691(2) 0.0686(13) Uani 1 1 d . U . . .
H3 H 0.1440 -0.4610 0.1560 0.082 Uiso 1 1 calc R U . . .
C4 C 0.1025(3) -0.3942(6) 0.2065(2) 0.0751(14) Uani 1 1 d . U . . .
H4 H 0.0920 -0.4669 0.2183 0.090 Uiso 1 1 calc R U . . .
C5 C 0.0889(3) -0.2881(6) 0.2257(2) 0.0689(13) Uani 1 1 d . U . . .
H5 H 0.0699 -0.2880 0.2513 0.083 Uiso 1 1 calc R U . . .
C6 C 0.1034(2) -0.1815(5) 0.20674(18) 0.0549(11) Uani 1 1 d . U . . .
C7 C 0.0903(2) -0.0664(5) 0.22642(18) 0.0546(11) Uani 1 1 d . U . . .
C8 C 0.0718(3) -0.0571(6) 0.2685(2) 0.0657(13) Uani 1 1 d . U . . .
H8 H 0.0673 -0.1256 0.2852 0.079 Uiso 1 1 calc R U . . .
C9 C 0.0602(3) 0.0545(7) 0.2855(2) 0.0724(14) Uani 1 1 d . U . . .
H9 H 0.0470 0.0613 0.3132 0.087 Uiso 1 1 calc R U . . .
C10 C 0.0684(3) 0.1545(6) 0.2610(2) 0.0699(14) Uani 1 1 d . U . . .
H10 H 0.0617 0.2306 0.2719 0.084 Uiso 1 1 calc R U . . .
C11 C 0.0869(2) 0.1387(5) 0.21936(18) 0.0555(11) Uani 1 1 d . U . . .
C12 C 0.0964(2) 0.2412(6) 0.1924(2) 0.0591(12) Uani 1 1 d . U . . .
C13 C 0.2472(2) -0.0004(5) 0.18035(19) 0.0548(11) Uani 1 1 d . U . . .
C14 C 0.2735(3) -0.1089(6) 0.1817(2) 0.0643(12) Uani 1 1 d . U . . .
H14 H 0.2788 -0.1522 0.1566 0.077 Uiso 1 1 calc R U . . .
C15 C 0.2920(3) -0.1532(7) 0.2205(2) 0.0806(16) Uani 1 1 d . U . . .
H15 H 0.3102 -0.2256 0.2212 0.097 Uiso 1 1 calc R U . . .
C16 C 0.2837(3) -0.0922(8) 0.2572(2) 0.0817(16) Uani 1 1 d . U . . .
H16 H 0.2957 -0.1234 0.2832 0.098 Uiso 1 1 calc R U . . .
C17 C 0.2578(3) 0.0152(7) 0.2566(3) 0.0817(16) Uani 1 1 d . U . . .
H17 H 0.2527 0.0572 0.2820 0.098 Uiso 1 1 calc R U . . .
C18 C 0.2394(3) 0.0613(6) 0.21848(19) 0.0647(12) Uani 1 1 d . U . . .
H18 H 0.2216 0.1342 0.2183 0.078 Uiso 1 1 calc R U . . .
C19 C 0.2326(2) 0.2143(5) 0.12851(17) 0.0515(10) Uani 1 1 d . U . . .
C20 C 0.2796(2) 0.2579(6) 0.1454(2) 0.0608(11) Uani 1 1 d . U . . .
H20 H 0.3014 0.2084 0.1617 0.073 Uiso 1 1 calc R U . . .
C21 C 0.2937(3) 0.3752(6) 0.1378(2) 0.0724(15) Uani 1 1 d . U . . .
H21 H 0.3250 0.4054 0.1495 0.087 Uiso 1 1 calc R U . . .
C22 C 0.2618(3) 0.4477(6) 0.1131(2) 0.0717(14) Uani 1 1 d . U . . .
H22 H 0.2718 0.5265 0.1079 0.086 Uiso 1 1 calc R U . . .
C23 C 0.2160(3) 0.4050(6) 0.0963(2) 0.0684(14) Uani 1 1 d . U . . .
H23 H 0.1948 0.4547 0.0796 0.082 Uiso 1 1 calc R U . . .
C24 C 0.2006(2) 0.2891(5) 0.10385(19) 0.0561(11) Uani 1 1 d . U . . .
H24 H 0.1689 0.2607 0.0925 0.067 Uiso 1 1 calc R U . . .
C25 C 0.2537(2) -0.0037(5) 0.08747(18) 0.0487(9) Uani 1 1 d . U . . .
C26 C 0.3083(2) -0.0089(5) 0.0899(2) 0.0579(11) Uani 1 1 d . U . . .
H26 H 0.3254 0.0175 0.1146 0.070 Uiso 1 1 calc R U . . .
C27 C 0.3378(3) -0.0530(6) 0.0560(2) 0.0639(13) Uani 1 1 d . U . . .
H27 H 0.3746 -0.0554 0.0580 0.077 Uiso 1 1 calc R U . . .
C28 C 0.3130(2) -0.0934(6) 0.0192(2) 0.0624(13) Uani 1 1 d . U . . .
H28 H 0.3329 -0.1243 -0.0034 0.075 Uiso 1 1 calc R U . . .
C29 C 0.2584(2) -0.0877(5) 0.01607(19) 0.0571(11) Uani 1 1 d . U . . .
H29 H 0.2413 -0.1153 -0.0085 0.069 Uiso 1 1 calc R U . . .
C30 C 0.2293(2) -0.0410(5) 0.04959(17) 0.0500(10) Uani 1 1 d . U . . .
C31 C 0.0991(2) 0.0849(5) 0.03948(16) 0.0490(10) Uani 1 1 d . U . . .
C32 C 0.1515(2) 0.0620(5) 0.02711(17) 0.0483(9) Uani 1 1 d . U . . .
C33 C 0.1774(2) 0.1318(5) -0.00261(18) 0.0572(11) Uani 1 1 d . U . . .
H33 H 0.2125 0.1164 -0.0099 0.069 Uiso 1 1 calc R U . . .
C34 C 0.1497(3) 0.2269(6) -0.0218(2) 0.0648(13) Uani 1 1 d . U . . .
H34 H 0.1667 0.2762 -0.0415 0.078 Uiso 1 1 calc R U . . .
C35 C 0.0975(3) 0.2476(6) -0.0115(2) 0.0655(14) Uani 1 1 d . U . . .
H35 H 0.0790 0.3084 -0.0254 0.079 Uiso 1 1 calc R U . . .
C36 C 0.0724(2) 0.1797(5) 0.01894(18) 0.0559(11) Uani 1 1 d . U . . .
H36 H 0.0373 0.1964 0.0261 0.067 Uiso 1 1 calc R U . . .
C37 C 0.0589(2) -0.1517(5) 0.06229(18) 0.0531(10) Uani 1 1 d . U . . .
C38 C 0.0667(2) -0.1787(6) 0.01899(19) 0.0578(11) Uani 1 1 d . U . . .
H38 H 0.0768 -0.1191 -0.0002 0.069 Uiso 1 1 calc R U . . .
C39 C 0.0591(2) -0.2951(6) 0.0048(2) 0.0660(14) Uani 1 1 d . U . . .
H39 H 0.0636 -0.3131 -0.0242 0.079 Uiso 1 1 calc R U . . .
C40 C 0.0455(3) -0.3822(7) 0.0324(2) 0.0731(15) Uani 1 1 d . U . . .
H40 H 0.0415 -0.4603 0.0225 0.088 Uiso 1 1 calc R U . . .
C41 C 0.0373(3) -0.3564(6) 0.0750(2) 0.0720(14) Uani 1 1 d . U . . .
H41 H 0.0276 -0.4170 0.0939 0.086 Uiso 1 1 calc R U . . .
C42 C 0.0436(2) -0.2404(6) 0.0900(2) 0.0623(11) Uani 1 1 d . U . . .
H42 H 0.0375 -0.2229 0.1188 0.075 Uiso 1 1 calc R U . . .
C43 C 0.0058(2) 0.0629(6) 0.09215(17) 0.0545(11) Uani 1 1 d . U . . .
C44 C -0.0403(2) -0.0003(6) 0.0834(2) 0.0623(12) Uani 1 1 d . U . . .
H44 H -0.0385 -0.0782 0.0729 0.075 Uiso 1 1 calc R U . . .
C45 C -0.0900(3) 0.0548(8) 0.0905(2) 0.0767(15) Uani 1 1 d . U . . .
H45 H -0.1210 0.0135 0.0839 0.092 Uiso 1 1 calc R U . . .
C46 C -0.0929(3) 0.1646(8) 0.1066(2) 0.0768(15) Uani 1 1 d . U . . .
H46 H -0.1259 0.1989 0.1115 0.092 Uiso 1 1 calc R U . . .
C47 C -0.0475(3) 0.2288(7) 0.1161(2) 0.0774(15) Uani 1 1 d . U . . .
H47 H -0.0499 0.3060 0.1271 0.093 Uiso 1 1 calc R U . . .
C48 C 0.0021(3) 0.1759(6) 0.1089(2) 0.0648(12) Uani 1 1 d . U . . .
H48 H 0.0328 0.2180 0.1156 0.078 Uiso 1 1 calc R 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 N2 2.111(4) . ?
Cu1 N1 2.122(4) . ?
Cu1 P2 2.2560(15) . ?
Cu1 P1 2.2744(14) . ?
N1 C2 1.338(7) . ?
N1 C6 1.345(7) . ?
N2 C11 1.338(7) . ?
N2 C7 1.358(7) . ?
N3 C1 1.118(8) . ?
N4 C12 1.131(8) . ?
O1 C32 1.381(6) . ?
O1 C30 1.392(6) . ?
O2 Cl1 1.464(14) . ?
O3 Cl1 1.28(2) . ?
O4 Cl1 1.339(12) . ?
O5 Cl1 1.385(14) . ?
O2' Cl1 1.303(17) . ?
O3' Cl1 1.42(2) . ?
O4' Cl1 1.311(19) . ?
O5' Cl1 1.41(2) . ?
P1 C13 1.825(6) . ?
P1 C25 1.835(6) . ?
P1 C19 1.843(6) . ?
P2 C31 1.825(5) . ?
P2 C37 1.832(6) . ?
P2 C43 1.834(6) . ?
C1 C2 1.444(9) . ?
C2 C3 1.362(9) . ?
C3 C4 1.387(9) . ?
C4 C5 1.372(10) . ?
C5 C6 1.378(8) . ?
C6 C7 1.462(8) . ?
C7 C8 1.395(8) . ?
C8 C9 1.385(10) . ?
C9 C10 1.367(10) . ?
C10 C11 1.390(8) . ?
C11 C12 1.439(9) . ?
C13 C14 1.382(9) . ?
C13 C18 1.387(9) . ?
C14 C15 1.384(9) . ?
C15 C16 1.347(11) . ?
C16 C17 1.365(11) . ?
C17 C18 1.374(9) . ?
C19 C20 1.384(8) . ?
C19 C24 1.391(8) . ?
C20 C21 1.378(9) . ?
C21 C22 1.377(10) . ?
C22 C23 1.353(10) . ?
C23 C24 1.372(9) . ?
C25 C26 1.379(8) . ?
C25 C30 1.393(8) . ?
C26 C27 1.383(9) . ?
C27 C28 1.381(9) . ?
C28 C29 1.380(8) . ?
C29 C30 1.379(8) . ?
C31 C32 1.400(7) . ?
C31 C36 1.409(8) . ?
C32 C33 1.375(8) . ?
C33 C34 1.404(8) . ?
C34 C35 1.375(9) . ?
C35 C36 1.369(8) . ?
C37 C42 1.369(8) . ?
C37 C38 1.395(8) . ?
C38 C39 1.387(9) . ?
C39 C40 1.342(10) . ?
C40 C41 1.372(10) . ?
C41 C42 1.387(9) . ?
C43 C48 1.369(9) . ?
C43 C44 1.385(9) . ?
C44 C45 1.414(9) . ?
C45 C46 1.327(11) . ?
C46 C47 1.381(11) . ?
C47 C48 1.402(9) . ?

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
N2 Cu1 N1 78.32(17) . . ?
N2 Cu1 P2 117.89(13) . . ?
N1 Cu1 P2 111.05(13) . . ?
N2 Cu1 P1 112.75(13) . . ?
N1 Cu1 P1 107.40(13) . . ?
P2 Cu1 P1 120.71(5) . . ?
C2 N1 C6 116.7(5) . . ?
C2 N1 Cu1 128.5(4) . . ?
C6 N1 Cu1 113.3(4) . . ?
C11 N2 C7 117.4(5) . . ?
C11 N2 Cu1 128.8(4) . . ?
C7 N2 Cu1 113.8(4) . . ?
C32 O1 C30 118.1(4) . . ?
C13 P1 C25 104.6(3) . . ?
C13 P1 C19 105.3(3) . . ?
C25 P1 C19 99.2(2) . . ?
C13 P1 Cu1 104.05(19) . . ?
C25 P1 Cu1 119.53(19) . . ?
C19 P1 Cu1 122.34(18) . . ?
C31 P2 C37 105.9(3) . . ?
C31 P2 C43 103.8(3) . . ?
C37 P2 C43 104.6(3) . . ?
C31 P2 Cu1 110.91(17) . . ?
C37 P2 Cu1 112.39(18) . . ?
C43 P2 Cu1 118.25(19) . . ?
O3 Cl1 O4 95.6(12) . . ?
O2' Cl1 O4' 89.1(15) . . ?
O3 Cl1 O5 75.9(11) . . ?
O4 Cl1 O5 107.7(9) . . ?
O2' Cl1 O5' 132.9(14) . . ?
O4' Cl1 O5' 113.5(13) . . ?
O3 Cl1 O2 120.0(11) . . ?
O4 Cl1 O2 127.0(8) . . ?
O5 Cl1 O2 117.7(9) . . ?
O2' Cl1 O3' 96.2(13) . . ?
O4' Cl1 O3' 118.3(14) . . ?
O5' Cl1 O3' 106.6(12) . . ?
N3 C1 C2 174.4(7) . . ?
N1 C2 C3 124.6(6) . . ?
N1 C2 C1 117.7(5) . . ?
C3 C2 C1 117.7(6) . . ?
C2 C3 C4 118.0(6) . . ?
C5 C4 C3 118.6(6) . . ?
C4 C5 C6 119.6(6) . . ?
N1 C6 C5 122.3(5) . . ?
N1 C6 C7 116.3(5) . . ?
C5 C6 C7 121.4(5) . . ?
N2 C7 C8 121.2(5) . . ?
N2 C7 C6 116.5(5) . . ?
C8 C7 C6 122.3(5) . . ?
C9 C8 C7 119.6(6) . . ?
C10 C9 C8 119.5(6) . . ?
C9 C10 C11 117.7(6) . . ?
N2 C11 C10 124.4(6) . . ?
N2 C11 C12 115.7(5) . . ?
C10 C11 C12 119.9(5) . . ?
N4 C12 C11 178.8(7) . . ?
C14 C13 C18 118.5(6) . . ?
C14 C13 P1 122.9(5) . . ?
C18 C13 P1 117.9(5) . . ?
C13 C14 C15 120.1(7) . . ?
C16 C15 C14 120.4(7) . . ?
C15 C16 C17 120.5(7) . . ?
C16 C17 C18 120.2(8) . . ?
C17 C18 C13 120.2(7) . . ?
C20 C19 C24 119.5(5) . . ?
C20 C19 P1 122.2(4) . . ?
C24 C19 P1 117.9(4) . . ?
C21 C20 C19 119.4(6) . . ?
C20 C21 C22 120.2(7) . . ?
C23 C22 C21 120.4(6) . . ?
C22 C23 C24 120.5(6) . . ?
C23 C24 C19 119.8(6) . . ?
C26 C25 C30 118.2(5) . . ?
C26 C25 P1 121.2(5) . . ?
C30 C25 P1 120.5(4) . . ?
C25 C26 C27 120.8(6) . . ?
C28 C27 C26 120.3(6) . . ?
C29 C28 C27 119.6(5) . . ?
C28 C29 C30 119.7(6) . . ?
C29 C30 O1 119.3(5) . . ?
C29 C30 C25 121.3(5) . . ?
O1 C30 C25 119.4(5) . . ?
C32 C31 C36 117.6(5) . . ?
C32 C31 P2 117.9(4) . . ?
C36 C31 P2 124.3(4) . . ?
C33 C32 O1 123.3(5) . . ?
C33 C32 C31 122.0(5) . . ?
O1 C32 C31 114.7(4) . . ?
C32 C33 C34 118.6(5) . . ?
C35 C34 C33 120.3(6) . . ?
C36 C35 C34 120.7(6) . . ?
C35 C36 C31 120.6(5) . . ?
C42 C37 C38 119.4(6) . . ?
C42 C37 P2 118.7(4) . . ?
C38 C37 P2 121.8(5) . . ?
C39 C38 C37 119.4(6) . . ?
C40 C39 C38 120.8(6) . . ?
C39 C40 C41 120.3(7) . . ?
C40 C41 C42 120.3(7) . . ?
C37 C42 C41 119.8(6) . . ?
C48 C43 C44 119.3(6) . . ?
C48 C43 P2 118.6(5) . . ?
C44 C43 P2 122.1(5) . . ?
C43 C44 C45 119.3(7) . . ?
C46 C45 C44 120.8(7) . . ?
C45 C46 C47 121.0(7) . . ?
C46 C47 C48 119.0(7) . . ?
C43 C48 C47 120.7(7) . . ?

_refine_diff_density_max         2.777
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.114

