# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

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

data_2a
_audit_block_doi                 10.5517/ccdc.csd.cc2208jx
_database_code_depnum_ccdc_archive 'CCDC 1906888'
loop_
_audit_author_name
_audit_author_address
tan
;university of south china
China
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-04-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C51 H42 Br1 Cu2 N3 P3, 2(Cl0.5 O2), 2.4[C2H3N]'
_chemical_formula_sum            'C51 H42 Br Cl Cu2 N3 O4 P3'
_chemical_formula_weight         1096.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   12.8026(9)
_cell_length_b                   12.8026(9)
_cell_length_c                   19.257(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2733.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2337
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.1194
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.729
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1112
_exptl_crystal_mounting_method   
'The title complex was mounted in a sealed capillary.'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21482
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         2.802
_diffrn_ambient_temperature      293.1500
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1986
_reflns_number_total             2356
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2356
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.131
_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)+(0.0595P)²+1.9903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1384
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1-O2 \\sim O1-O4 \\sim O1-O3 \\sim O2-O4 \\sim O2-O3 \\sim O4-O3
 with sigma of 0.04
 Cl1-O1 \\sim Cl1-O2 \\sim Cl1-O4 \\sim Cl1-O3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl1, O1, O2, O4, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: N1(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5) C4(0.5)
 H4(0.5) C5(0.5) C6(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5) C9(0.5) H9(0.5)
 C10(0.5) H10(0.5) C11(0.5) H11(0.5) C12(0.5) C13(0.5) H13(0.5) C14(0.5)
 H14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5) Cl1(0.16667)
 O1(0.16667) O2(0.16667) O4(0.16667) O3(0.16667)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.333333 0.666667 0.03851(4) 0.0531(3) Uani 1 6 d S T P . .
Cu1 Cu 0.333333 0.666667 0.16529(4) 0.0352(2) Uani 1 6 d S T P A .
Cu2 Cu 0.333333 0.666667 0.30813(5) 0.0452(3) Uani 1 6 d S T P . .
P05 P 0.53645(11) 0.76823(6) 0.19536(6) 0.0596(4) Uani 1 2 d S T P . .
N1 N 0.4851(5) 0.6631(5) 0.3260(3) 0.0476(13) Uani 0.5 1 d . . P A -1
C1 C 0.5006(8) 0.6212(8) 0.3863(3) 0.065(2) Uani 0.5 1 d . . P A -1
H1 H 0.444197 0.603195 0.421410 0.078 Uiso 0.5 1 calc R U P A -1
C2 C 0.5964(10) 0.6036(11) 0.3989(4) 0.090(3) Uani 0.5 1 d . . P A -1
H2 H 0.603870 0.574240 0.441690 0.108 Uiso 0.5 1 calc R U P A -1
C3 C 0.6786(10) 0.6287(12) 0.3494(4) 0.097(4) Uani 0.5 1 d . . P A -1
H3 H 0.743649 0.616780 0.356806 0.116 Uiso 0.5 1 calc R U P A -1
C4 C 0.6643(12) 0.6740(17) 0.2854(8) 0.069(4) Uani 0.5 1 d . . P A -1
H4 H 0.720355 0.692211 0.250084 0.082 Uiso 0.5 1 calc R U P A -1
C5 C 0.5667(7) 0.6913(7) 0.2752(3) 0.0466(16) Uani 0.5 1 d . . P A -1
C6 C 0.6370(5) 0.7366(5) 0.1330(3) 0.0405(13) Uani 0.5 1 d . . P A -1
C7 C 0.5887(6) 0.6350(6) 0.0917(3) 0.0473(15) Uani 0.5 1 d . . P A -1
H7 H 0.506095 0.580945 0.092858 0.057 Uiso 0.5 1 calc R U P A -1
C8 C 0.6622(7) 0.6121(7) 0.0479(4) 0.0604(19) Uani 0.5 1 d . . P A -1
H8 H 0.629345 0.541791 0.021655 0.072 Uiso 0.5 1 calc R U P A -1
C9 C 0.7831(7) 0.6941(8) 0.0441(4) 0.0598(19) Uani 0.5 1 d . . P A -1
H9 H 0.832069 0.679595 0.014659 0.072 Uiso 0.5 1 calc R U P A -1
C10 C 0.8326(7) 0.7971(8) 0.0834(4) 0.064(2) Uani 0.5 1 d . . P A -1
H10 H 0.914619 0.852362 0.080133 0.076 Uiso 0.5 1 calc R U P A -1
C11 C 0.7602(5) 0.8195(6) 0.1283(3) 0.0470(15) Uani 0.5 1 d . . P A -1
H11 H 0.794025 0.889473 0.154912 0.056 Uiso 0.5 1 calc R U P A -1
C12 C 0.6073(5) 0.9111(6) 0.2123(3) 0.0452(14) Uani 0.5 1 d . . P A -1
C13 C 0.6334(7) 0.9884(7) 0.1554(4) 0.0582(18) Uani 0.5 1 d . . P A -1
H13 H 0.624148 0.958674 0.110401 0.070 Uiso 0.5 1 calc R U P A -1
C14 C 0.6738(8) 1.1111(8) 0.1667(5) 0.074(2) Uani 0.5 1 d . . P A -1
H14 H 0.692887 1.163149 0.129117 0.089 Uiso 0.5 1 calc R U P A -1
C15 C 0.6851(8) 1.1546(8) 0.2331(6) 0.082(3) Uani 0.5 1 d . . P A -1
H15 H 0.709867 1.235668 0.239898 0.098 Uiso 0.5 1 calc R U P A -1
C16 C 0.6606(8) 1.0810(9) 0.2891(6) 0.085(3) Uani 0.5 1 d . . P A -1
H16 H 0.669971 1.112089 0.333804 0.101 Uiso 0.5 1 calc R U P A -1
C17 C 0.6204(11) 0.9554(14) 0.2791(8) 0.061(3) Uani 0.5 1 d . U P A -1
H17 H 0.603513 0.904486 0.317093 0.073 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.6608(18) 0.3252(18) 0.43925(15) 0.0565(15) Uani 0.1667 1 d D . P B -1
O1 O 0.690(2) 0.349(3) 0.3660(4) 0.068(5) Uani 0.1667 1 d D . P B -1
O2 O 0.7398(18) 0.4345(16) 0.4783(8) 0.067(5) Uani 0.1667 1 d D U P B -1
O4 O 0.5342(16) 0.287(2) 0.4518(12) 0.068(5) Uani 0.1667 1 d D . P B -1
O3 O 0.6745(19) 0.2237(18) 0.4602(12) 0.068(4) Uani 0.1667 1 d D . P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4414(11) . ?
Cu1 Cu2 2.7507(12) . ?
Cu1 P05 2.3253(13) . ?
Cu1 P05 2.3252(13) 2_665 ?
Cu1 P05 2.3253(13) 3_565 ?
Cu2 N1 1.996(5) . ?
P05 C5 1.965(7) . ?
P05 C6 1.944(6) . ?
P05 C12 1.618(6) . ?
N1 C1 1.336(8) . ?
N1 C5 1.343(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.335(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.411(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(11) . ?
C6 C7 1.381(9) . ?
C6 C11 1.396(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.399(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.400(10) . ?
C12 C17 1.382(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.404(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.363(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.436(17) . ?
C17 H17 0.9300 . ?
Cl1 O1 1.451(9) . ?
Cl1 O2 1.460(13) . ?
Cl1 O4 1.459(14) . ?
Cl1 O3 1.453(13) . ?

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
Br1 Cu1 Cu2 180.0 . . ?
P05 Cu1 Br1 104.42(3) 3_565 . ?
P05 Cu1 Br1 104.42(3) 2_665 . ?
P05 Cu1 Br1 104.42(3) . . ?
P05 Cu1 Cu2 75.58(3) 3_565 . ?
P05 Cu1 Cu2 75.58(3) 2_665 . ?
P05 Cu1 Cu2 75.58(3) . . ?
P05 Cu1 P05 114.02(3) . 3_565 ?
P05 Cu1 P05 114.02(3) 2_665 . ?
P05 Cu1 P05 114.02(3) 2_665 3_565 ?
N1 Cu2 Cu1 99.92(14) . . ?
C5 P05 Cu1 111.1(2) . . ?
C6 P05 Cu1 113.66(18) . . ?
C6 P05 C5 93.5(3) . . ?
C12 P05 Cu1 121.4(2) . . ?
C12 P05 C5 105.6(3) . . ?
C12 P05 C6 107.7(3) . . ?
C1 N1 Cu2 120.1(5) . . ?
C1 N1 C5 119.3(6) . . ?
C5 N1 Cu2 120.3(5) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(7) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.3(9) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(12) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 P05 112.5(5) . . ?
N1 C5 C4 119.7(9) . . ?
C4 C5 P05 127.6(9) . . ?
C7 C6 P05 121.4(5) . . ?
C7 C6 C11 118.8(6) . . ?
C11 C6 P05 119.7(5) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(6) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(7) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(6) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(7) . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 119.8(6) . . ?
C6 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 P05 116.2(5) . . ?
C17 C12 P05 122.4(8) . . ?
C17 C12 C13 120.1(9) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(8) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(9) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(8) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(10) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 119.1(13) . . ?
C12 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
O1 Cl1 O2 108.5(15) . . ?
O1 Cl1 O4 110.8(14) . . ?
O1 Cl1 O3 109.0(17) . . ?
O4 Cl1 O2 110.9(13) . . ?
O3 Cl1 O2 112.2(13) . . ?
O3 Cl1 O4 105.4(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P05 C12 C13 -73.0(6) . . . . ?
Cu1 P05 C12 C17 94.4(8) . . . . ?
Cu2 N1 C1 C2 172.4(8) . . . . ?
Cu2 N1 C5 P05 13.2(7) . . . . ?
Cu2 N1 C5 C4 -171.9(10) . . . . ?
P05 C6 C7 C8 -178.8(5) . . . . ?
P05 C6 C11 C10 -179.9(5) . . . . ?
P05 C12 C13 C14 168.1(6) . . . . ?
P05 C12 C17 C16 -166.6(8) . . . . ?
N1 C1 C2 C3 0.0(17) . . . . ?
C1 N1 C5 P05 -173.4(6) . . . . ?
C1 N1 C5 C4 1.5(13) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 P05 173.1(10) . . . . ?
C3 C4 C5 N1 -1(2) . . . . ?
C5 P05 C12 C13 159.6(6) . . . . ?
C5 P05 C12 C17 -33.1(8) . . . . ?
C5 N1 C1 C2 -1.0(13) . . . . ?
C6 P05 C12 C13 60.5(6) . . . . ?
C6 P05 C12 C17 -132.1(8) . . . . ?
C6 C7 C8 C9 -2.6(11) . . . . ?
C7 C6 C11 C10 -1.5(10) . . . . ?
C7 C8 C9 C10 0.9(12) . . . . ?
C8 C9 C10 C11 0.5(11) . . . . ?
C9 C10 C11 C6 -0.1(11) . . . . ?
C11 C6 C7 C8 2.9(10) . . . . ?
C12 C13 C14 C15 -1.4(12) . . . . ?
C13 C12 C17 C16 0.3(14) . . . . ?
C13 C14 C15 C16 1.7(14) . . . . ?
C14 C15 C16 C17 -1.0(15) . . . . ?
C15 C16 C17 C12 0.0(16) . . . . ?
C17 C12 C13 C14 0.4(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 112 electrons were 
found in a volume of 434Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2.4[C2H3N] per Asymmetric Unit 
which account for 106 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 415.6 112.5 '4.8 C2H3N'
2 0.333 0.667 0.870 8.9 0.0 ?
3 0.667 0.333 0.130 8.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1906889'
loop_
_audit_author_name
_audit_author_address
'chunhong tan'
;the university of south china
China
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H42 Br2 Cu2 N3 P3'
_chemical_formula_weight         1076.69

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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   14.256(9)
_cell_length_b                   18.240(11)
_cell_length_c                   17.675(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.596(10)
_cell_angle_gamma                90.00
_cell_volume                     4544(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8108
_cell_measurement_theta_min      3.0985
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       cuboid
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_exptl_absorpt_coefficient_mu    2.840
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7127
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34734
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10258
_reflns_number_gt                7463
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0607P)²+7.4700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10258
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.01965(4) 0.21366(3) 0.48985(3) 0.04126(15) Uani 1 1 d . . .
Cu2 Cu 0.17215(4) 0.25936(3) 0.47863(3) 0.03591(14) Uani 1 1 d . . .
P1 P -0.17386(8) 0.24240(7) 0.46634(6) 0.0348(3) Uani 1 1 d . . .
P2 P 0.27715(8) 0.34760(6) 0.45853(6) 0.0342(3) Uani 1 1 d . . .
P3 P 0.21188(7) 0.14330(6) 0.51239(6) 0.0309(2) Uani 1 1 d . . .
C1 C -0.2477(3) 0.1834(3) 0.3989(3) 0.0407(10) Uani 1 1 d . . .
C2 C -0.2415(4) 0.1878(4) 0.3217(3) 0.0603(15) Uani 1 1 d . . .
H2A H -0.2009 0.2216 0.3043 0.072 Uiso 1 1 calc R . .
C3 C -0.2954(5) 0.1421(4) 0.2706(3) 0.0747(19) Uani 1 1 d . . .
H3A H -0.2926 0.1459 0.2185 0.090 Uiso 1 1 calc R . .
C4 C -0.3530(4) 0.0912(4) 0.2967(4) 0.0684(18) Uani 1 1 d . . .
H4A H -0.3891 0.0599 0.2624 0.082 Uiso 1 1 calc R . .
C5 C -0.3574(4) 0.0864(3) 0.3735(4) 0.0644(16) Uani 1 1 d . . .
H5A H -0.3971 0.0521 0.3914 0.077 Uiso 1 1 calc R . .
C6 C -0.3035(4) 0.1318(3) 0.4236(3) 0.0456(11) Uani 1 1 d . . .
H6A H -0.3053 0.1271 0.4758 0.055 Uiso 1 1 calc R . .
C7 C -0.2412(3) 0.2466(2) 0.5463(2) 0.0340(9) Uani 1 1 d . . .
C8 C -0.3873(4) 0.2624(3) 0.5965(3) 0.0567(14) Uani 1 1 d . . .
H8A H -0.4528 0.2686 0.5883 0.068 Uiso 1 1 calc R . .
C9 C -0.3412(4) 0.2570(3) 0.6691(3) 0.0558(14) Uani 1 1 d . . .
H9A H -0.3743 0.2613 0.7104 0.067 Uiso 1 1 calc R . .
C10 C -0.2441(4) 0.2449(3) 0.6811(3) 0.0538(13) Uani 1 1 d . . .
H10A H -0.2123 0.2400 0.7307 0.065 Uiso 1 1 calc R . .
C11 C -0.1942(4) 0.2402(3) 0.6200(3) 0.0415(11) Uani 1 1 d . . .
H11A H -0.1289 0.2328 0.6286 0.050 Uiso 1 1 calc R . .
C12 C -0.1965(3) 0.3339(3) 0.4244(3) 0.0409(10) Uani 1 1 d . . .
C13 C -0.2811(4) 0.3508(3) 0.3827(4) 0.0641(16) Uani 1 1 d . . .
H13A H -0.3270 0.3146 0.3716 0.077 Uiso 1 1 calc R . .
C14 C -0.2996(5) 0.4203(4) 0.3568(5) 0.089(2) Uani 1 1 d . . .
H14A H -0.3581 0.4311 0.3281 0.107 Uiso 1 1 calc R . .
C15 C -0.2344(6) 0.4735(4) 0.3722(4) 0.077(2) Uani 1 1 d . . .
H15A H -0.2482 0.5208 0.3542 0.093 Uiso 1 1 calc R . .
C16 C -0.1488(5) 0.4589(3) 0.4135(4) 0.0685(17) Uani 1 1 d . . .
H16A H -0.1038 0.4959 0.4241 0.082 Uiso 1 1 calc R . .
C17 C -0.1285(4) 0.3877(3) 0.4400(3) 0.0511(12) Uani 1 1 d . . .
H17A H -0.0696 0.3767 0.4679 0.061 Uiso 1 1 calc R . .
C18 C 0.2212(3) 0.4346(2) 0.4249(2) 0.0369(10) Uani 1 1 d . . .
C19 C 0.1275(4) 0.4331(3) 0.3933(3) 0.0522(13) Uani 1 1 d . . .
H19A H 0.0935 0.3894 0.3903 0.063 Uiso 1 1 calc R . .
C20 C 0.0836(4) 0.4982(3) 0.3656(4) 0.0662(16) Uani 1 1 d . . .
H20A H 0.0201 0.4984 0.3435 0.079 Uiso 1 1 calc R . .
C21 C 0.1348(5) 0.5613(3) 0.3712(3) 0.0585(15) Uani 1 1 d . . .
H21A H 0.1066 0.6053 0.3536 0.070 Uiso 1 1 calc R . .
C22 C 0.2275(4) 0.5594(3) 0.4028(3) 0.0594(15) Uani 1 1 d . . .
H22A H 0.2622 0.6027 0.4065 0.071 Uiso 1 1 calc R . .
C23 C 0.2709(3) 0.4971(2) 0.4289(3) 0.0406(10) Uani 1 1 d . . .
H23A H 0.3349 0.4973 0.4495 0.049 Uiso 1 1 calc R . .
C24 C 0.3609(3) 0.3715(3) 0.5431(3) 0.0398(10) Uani 1 1 d . . .
C25 C 0.4160(4) 0.3523(3) 0.6768(3) 0.0569(14) Uani 1 1 d . . .
H25A H 0.4117 0.3280 0.7224 0.068 Uiso 1 1 calc R . .
C26 C 0.4854(4) 0.4030(3) 0.6739(3) 0.0606(15) Uani 1 1 d . . .
H26A H 0.5262 0.4151 0.7182 0.073 Uiso 1 1 calc R . .
C27 C 0.4953(4) 0.4356(4) 0.6074(4) 0.0743(19) Uani 1 1 d . . .
H27A H 0.5444 0.4688 0.6057 0.089 Uiso 1 1 calc R . .
C28 C 0.4333(4) 0.4201(3) 0.5416(3) 0.0572(15) Uani 1 1 d . . .
H28A H 0.4410 0.4430 0.4959 0.069 Uiso 1 1 calc R . .
C29 C 0.3592(3) 0.3285(3) 0.3910(2) 0.0384(10) Uani 1 1 d . . .
C30 C 0.3767(4) 0.3762(3) 0.3339(3) 0.0548(13) Uani 1 1 d . . .
H30A H 0.3448 0.4208 0.3282 0.066 Uiso 1 1 calc R . .
C31 C 0.4404(5) 0.3590(4) 0.2852(4) 0.0746(19) Uani 1 1 d . . .
H31A H 0.4526 0.3926 0.2483 0.089 Uiso 1 1 calc R . .
C32 C 0.4860(5) 0.2924(5) 0.2908(4) 0.082(2) Uani 1 1 d . . .
H32A H 0.5274 0.2800 0.2568 0.099 Uiso 1 1 calc R . .
C33 C 0.4698(5) 0.2445(5) 0.3473(5) 0.086(2) Uani 1 1 d . . .
H33A H 0.5012 0.1997 0.3524 0.103 Uiso 1 1 calc R . .
C34 C 0.4060(4) 0.2629(3) 0.3973(3) 0.0601(15) Uani 1 1 d . . .
H34A H 0.3953 0.2300 0.4354 0.072 Uiso 1 1 calc R . .
C35 C 0.3164(3) 0.1310(2) 0.5841(3) 0.0371(10) Uani 1 1 d . . .
C36 C 0.3097(4) 0.1480(3) 0.6600(3) 0.0557(14) Uani 1 1 d . . .
H36A H 0.2521 0.1633 0.6734 0.067 Uiso 1 1 calc R . .
C37 C 0.3891(5) 0.1422(4) 0.7154(3) 0.0689(18) Uani 1 1 d . . .
H37A H 0.3844 0.1521 0.7663 0.083 Uiso 1 1 calc R . .
C38 C 0.4741(5) 0.1218(4) 0.6955(4) 0.077(2) Uani 1 1 d . . .
H38A H 0.5274 0.1189 0.7328 0.093 Uiso 1 1 calc R . .
C39 C 0.4818(4) 0.1055(4) 0.6207(4) 0.076(2) Uani 1 1 d . . .
H39A H 0.5398 0.0911 0.6075 0.091 Uiso 1 1 calc R . .
C40 C 0.4026(3) 0.1109(3) 0.5651(3) 0.0554(14) Uani 1 1 d . . .
H40A H 0.4079 0.1007 0.5143 0.067 Uiso 1 1 calc R . .
C41 C 0.2363(3) 0.0844(2) 0.4341(2) 0.0341(9) Uani 1 1 d . . .
C42 C 0.2388(4) 0.1153(3) 0.3636(3) 0.0523(13) Uani 1 1 d . . .
H42A H 0.2277 0.1653 0.3568 0.063 Uiso 1 1 calc R . .
C43 C 0.2575(5) 0.0730(4) 0.3023(3) 0.0700(18) Uani 1 1 d . . .
H43A H 0.2577 0.0944 0.2546 0.084 Uiso 1 1 calc R . .
C44 C 0.2753(4) 0.0009(4) 0.3121(3) 0.0656(16) Uani 1 1 d . . .
H44A H 0.2895 -0.0269 0.2712 0.079 Uiso 1 1 calc R . .
C45 C 0.2728(4) -0.0326(3) 0.3818(3) 0.0528(13) Uani 1 1 d . . .
H45A H 0.2834 -0.0827 0.3876 0.063 Uiso 1 1 calc R . .
C46 C 0.2544(3) 0.0094(3) 0.4426(3) 0.0435(11) Uani 1 1 d . . .
H46A H 0.2541 -0.0125 0.4901 0.052 Uiso 1 1 calc R . .
C47 C 0.1218(3) 0.0905(2) 0.5555(2) 0.0321(9) Uani 1 1 d . . .
C48 C 0.1457(3) 0.0300(3) 0.6009(3) 0.0428(11) Uani 1 1 d . . .
H48A H 0.2088 0.0155 0.6119 0.051 Uiso 1 1 calc R . .
C49 C 0.0764(4) -0.0093(3) 0.6301(3) 0.0494(12) Uani 1 1 d . . .
H49A H 0.0921 -0.0505 0.6603 0.059 Uiso 1 1 calc R . .
C50 C -0.0150(3) 0.0137(3) 0.6137(3) 0.0463(12) Uani 1 1 d . . .
H50A H -0.0634 -0.0113 0.6326 0.056 Uiso 1 1 calc R . .
C51 C -0.0342(3) 0.0749(3) 0.5684(3) 0.0419(11) Uani 1 1 d . . .
H51A H -0.0971 0.0899 0.5572 0.050 Uiso 1 1 calc R . .
N1 N -0.3390(3) 0.2587(3) 0.5343(3) 0.0637(13) Uani 1 1 d . . .
N2 N 0.3511(3) 0.3367(3) 0.6113(3) 0.0634(13) Uani 1 1 d . . .
N3 N 0.0311(2) 0.1143(2) 0.5395(2) 0.0344(8) Uani 1 1 d . . .
Br1 Br 0.04045(3) 0.23569(3) 0.36534(2) 0.04382(14) Uani 1 1 d . . .
Br2 Br 0.07783(3) 0.30273(3) 0.58043(3) 0.05074(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.095(4) . ?
Cu1 P1 2.2377(18) . ?
Cu1 Br1 2.5104(15) . ?
Cu1 Br2 2.5434(12) . ?
Cu1 Cu2 2.8937(18) . ?
Cu2 P3 2.2488(17) . ?
Cu2 P2 2.2618(16) . ?
Cu2 Br2 2.5287(13) . ?
Cu2 Br1 2.5686(13) . ?
P1 C1 1.820(5) . ?
P1 C7 1.825(5) . ?
P1 C12 1.836(5) . ?
P2 C24 1.821(5) . ?
P2 C29 1.826(5) . ?
P2 C18 1.835(5) . ?
P3 C35 1.820(5) . ?
P3 C41 1.825(5) . ?
P3 C47 1.857(4) . ?
C1 C6 1.347(7) . ?
C1 C2 1.384(7) . ?
C2 C3 1.375(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.364(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.363(7) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C11 1.378(6) . ?
C7 N1 1.395(6) . ?
C8 C9 1.355(8) . ?
C8 N1 1.383(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.386(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.382(7) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.351(7) . ?
C12 C17 1.377(7) . ?
C13 C14 1.360(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.344(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.351(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.396(8) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C23 1.338(6) . ?
C18 C19 1.369(7) . ?
C19 C20 1.397(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.359(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.357(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.342(7) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C28 1.364(7) . ?
C24 N2 1.387(6) . ?
C25 C26 1.360(8) . ?
C25 N2 1.399(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.343(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.380(8) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C34 1.367(7) . ?
C29 C30 1.382(7) . ?
C30 C31 1.377(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.374(10) . ?
C31 H31A 0.9300 . ?
C32 C33 1.372(10) . ?
C32 H32A 0.9300 . ?
C33 C34 1.401(9) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C40 1.372(7) . ?
C35 C36 1.394(7) . ?
C36 C37 1.387(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.363(9) . ?
C37 H37A 0.9300 . ?
C38 C39 1.376(10) . ?
C38 H38A 0.9300 . ?
C39 C40 1.385(8) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.373(6) . ?
C41 C46 1.396(6) . ?
C42 C43 1.388(7) . ?
C42 H42A 0.9300 . ?
C43 C44 1.346(9) . ?
C43 H43A 0.9300 . ?
C44 C45 1.380(8) . ?
C44 H44A 0.9300 . ?
C45 C46 1.377(7) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 N3 1.353(5) . ?
C47 C48 1.376(6) . ?
C48 C49 1.381(6) . ?
C48 H48A 0.9300 . ?
C49 C50 1.358(7) . ?
C49 H49A 0.9300 . ?
C50 C51 1.377(7) . ?
C50 H50A 0.9300 . ?
C51 N3 1.337(5) . ?
C51 H51A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 P1 123.28(10) . . ?
N3 Cu1 Br1 111.35(10) . . ?
P1 Cu1 Br1 104.73(5) . . ?
N3 Cu1 Br2 99.60(11) . . ?
P1 Cu1 Br2 113.35(5) . . ?
Br1 Cu1 Br2 102.92(5) . . ?
N3 Cu1 Cu2 90.41(10) . . ?
P1 Cu1 Cu2 146.30(5) . . ?
Br1 Cu1 Cu2 56.22(2) . . ?
Br2 Cu1 Cu2 54.98(3) . . ?
P3 Cu2 P2 124.42(6) . . ?
P3 Cu2 Br2 104.20(4) . . ?
P2 Cu2 Br2 108.90(5) . . ?
P3 Cu2 Br1 100.04(4) . . ?
P2 Cu2 Br1 114.90(5) . . ?
Br2 Cu2 Br1 101.70(5) . . ?
P3 Cu2 Cu1 85.05(4) . . ?
P2 Cu2 Cu1 150.47(4) . . ?
Br2 Cu2 Cu1 55.45(3) . . ?
Br1 Cu2 Cu1 54.33(4) . . ?
C1 P1 C7 102.2(2) . . ?
C1 P1 C12 103.0(2) . . ?
C7 P1 C12 101.1(2) . . ?
C1 P1 Cu1 116.04(15) . . ?
C7 P1 Cu1 118.83(15) . . ?
C12 P1 Cu1 113.38(16) . . ?
C24 P2 C29 100.2(2) . . ?
C24 P2 C18 105.0(2) . . ?
C29 P2 C18 104.1(2) . . ?
C24 P2 Cu2 114.16(16) . . ?
C29 P2 Cu2 118.09(16) . . ?
C18 P2 Cu2 113.61(16) . . ?
C35 P3 C41 103.1(2) . . ?
C35 P3 C47 101.2(2) . . ?
C41 P3 C47 103.2(2) . . ?
C35 P3 Cu2 116.63(15) . . ?
C41 P3 Cu2 114.94(15) . . ?
C47 P3 Cu2 115.80(14) . . ?
C6 C1 C2 119.2(5) . . ?
C6 C1 P1 120.9(4) . . ?
C2 C1 P1 119.7(4) . . ?
C3 C2 C1 120.1(6) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 119.9(6) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C1 C6 C5 121.1(5) . . ?
C1 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C11 C7 N1 119.4(4) . . ?
C11 C7 P1 119.4(3) . . ?
N1 C7 P1 121.2(3) . . ?
C9 C8 N1 121.3(5) . . ?
C9 C8 H8A 119.3 . . ?
N1 C8 H8A 119.3 . . ?
C8 C9 C10 119.2(5) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C7 C11 C10 119.9(5) . . ?
C7 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C13 C12 C17 119.4(5) . . ?
C13 C12 P1 121.0(4) . . ?
C17 C12 P1 119.4(4) . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C15 C14 C13 120.8(7) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 119.3(6) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C12 C17 C16 119.4(6) . . ?
C12 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C23 C18 C19 121.0(4) . . ?
C23 C18 P2 121.2(4) . . ?
C19 C18 P2 117.7(4) . . ?
C18 C19 C20 119.0(5) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
C21 C20 C19 119.2(6) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C23 C22 C21 122.3(5) . . ?
C23 C22 H22A 118.8 . . ?
C21 C22 H22A 118.8 . . ?
C18 C23 C22 119.3(5) . . ?
C18 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C28 C24 N2 119.2(4) . . ?
C28 C24 P2 123.0(4) . . ?
N2 C24 P2 117.7(4) . . ?
C26 C25 N2 120.1(5) . . ?
C26 C25 H25A 119.9 . . ?
N2 C25 H25A 119.9 . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 120.6(5) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C24 C28 C27 120.5(5) . . ?
C24 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C34 C29 C30 118.2(5) . . ?
C34 C29 P2 117.8(4) . . ?
C30 C29 P2 124.1(4) . . ?
C29 C30 C31 121.3(6) . . ?
C29 C30 H30A 119.3 . . ?
C31 C30 H30A 119.3 . . ?
C30 C31 C32 120.4(6) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C33 C32 C31 119.0(6) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 120.2(7) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C29 C34 C33 120.8(6) . . ?
C29 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
C40 C35 C36 119.3(5) . . ?
C40 C35 P3 122.1(4) . . ?
C36 C35 P3 118.4(4) . . ?
C37 C36 C35 119.7(5) . . ?
C37 C36 H36A 120.1 . . ?
C35 C36 H36A 120.1 . . ?
C38 C37 C36 120.2(6) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C37 C38 C39 120.6(5) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C38 C39 C40 119.6(6) . . ?
C38 C39 H39A 120.2 . . ?
C40 C39 H39A 120.2 . . ?
C35 C40 C39 120.7(6) . . ?
C35 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
C42 C41 C46 118.0(4) . . ?
C42 C41 P3 118.7(4) . . ?
C46 C41 P3 123.3(3) . . ?
C41 C42 C43 121.0(5) . . ?
C41 C42 H42A 119.5 . . ?
C43 C42 H42A 119.5 . . ?
C44 C43 C42 119.8(5) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C43 C44 C45 121.2(5) . . ?
C43 C44 H44A 119.4 . . ?
C45 C44 H44A 119.4 . . ?
C46 C45 C44 118.9(5) . . ?
C46 C45 H45A 120.5 . . ?
C44 C45 H45A 120.5 . . ?
C45 C46 C41 121.1(5) . . ?
C45 C46 H46A 119.5 . . ?
C41 C46 H46A 119.5 . . ?
N3 C47 C48 121.6(4) . . ?
N3 C47 P3 116.4(3) . . ?
C48 C47 P3 122.0(3) . . ?
C47 C48 C49 120.4(4) . . ?
C47 C48 H48A 119.8 . . ?
C49 C48 H48A 119.8 . . ?
C50 C49 C48 118.4(5) . . ?
C50 C49 H49A 120.8 . . ?
C48 C49 H49A 120.8 . . ?
C49 C50 C51 118.4(4) . . ?
C49 C50 H50A 120.8 . . ?
C51 C50 H50A 120.8 . . ?
N3 C51 C50 124.6(4) . . ?
N3 C51 H51A 117.7 . . ?
C50 C51 H51A 117.7 . . ?
C8 N1 C7 119.5(5) . . ?
C24 N2 C25 119.1(5) . . ?
C51 N3 C47 116.5(4) . . ?
C51 N3 Cu1 114.1(3) . . ?
C47 N3 Cu1 128.7(3) . . ?
Cu1 Br1 Cu2 69.45(5) . . ?
Cu2 Br2 Cu1 69.57(4) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.094
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1906875'
loop_
_audit_author_name
_audit_author_address
'chunhong tan'
;the university of south china
China
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H42 Cu2 I2 N3 P3'
_chemical_formula_weight         1170.67

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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.613(5)
_cell_length_b                   13.933(7)
_cell_length_c                   15.790(6)
_cell_angle_alpha                103.40(2)
_cell_angle_beta                 102.005(18)
_cell_angle_gamma                117.440(12)
_cell_volume                     2407.7(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5099
_cell_measurement_theta_min      2.2341
_cell_measurement_theta_max      27.4758

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_absorpt_coefficient_mu    2.303
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7461
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18618
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.47
_reflns_number_total             10792
_reflns_number_gt                7023
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0707P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10792
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.23347(7) 0.00901(7) 0.21035(6) 0.0458(2) Uani 1 1 d . . .
Cu2 Cu 0.09846(7) -0.17229(7) 0.26362(6) 0.0405(2) Uani 1 1 d . . .
I1 I 0.23338(4) 0.04887(4) 0.38893(3) 0.04665(14) Uani 1 1 d . . .
I2 I 0.21250(5) -0.19550(4) 0.14731(4) 0.05520(16) Uani 1 1 d . . .
P1 P 0.41053(15) 0.14925(14) 0.21655(12) 0.0383(4) Uani 1 1 d . . .
P2 P 0.07943(15) -0.29764(14) 0.33735(12) 0.0380(4) Uani 1 1 d . . .
P3 P -0.06356(14) -0.18753(14) 0.17179(12) 0.0375(4) Uani 1 1 d . . .
N1 N 0.5800(7) 0.3921(6) 0.3078(6) 0.087(2) Uani 1 1 d . . .
N2 N 0.2070(6) -0.3729(6) 0.4291(5) 0.0650(18) Uani 1 1 d . . .
C50 C -0.0841(7) 0.0721(7) 0.1020(6) 0.067(2) Uani 1 1 d . . .
H50A H -0.1391 0.0936 0.0892 0.080 Uiso 1 1 calc R . .
C1 C 0.4649(6) 0.3012(5) 0.2860(5) 0.0420(15) Uani 1 1 d . . .
C2 C 0.3864(8) 0.3230(7) 0.3165(5) 0.0584(19) Uani 1 1 d . . .
H2B H 0.3098 0.2614 0.3026 0.070 Uiso 1 1 calc R . .
C3 C 0.4216(10) 0.4379(8) 0.3684(7) 0.080(3) Uani 1 1 d . . .
H3A H 0.3686 0.4534 0.3878 0.096 Uiso 1 1 calc R . .
C4 C 0.5363(12) 0.5266(8) 0.3895(7) 0.090(3) Uani 1 1 d . . .
H4A H 0.5609 0.6027 0.4243 0.108 Uiso 1 1 calc R . .
C5 C 0.6141(10) 0.5062(7) 0.3612(7) 0.080(3) Uani 1 1 d . . .
H5A H 0.6912 0.5681 0.3771 0.096 Uiso 1 1 calc R . .
C6 C 0.5365(6) 0.1348(6) 0.2657(5) 0.0444(15) Uani 1 1 d . . .
C7 C 0.6366(6) 0.1948(6) 0.2507(5) 0.0508(18) Uani 1 1 d . . .
H7A H 0.6415 0.2402 0.2149 0.061 Uiso 1 1 calc R . .
C8 C 0.7310(7) 0.1877(8) 0.2889(7) 0.076(3) Uani 1 1 d . . .
H8A H 0.8008 0.2299 0.2788 0.091 Uiso 1 1 calc R . .
C9 C 0.7288(7) 0.1229(7) 0.3404(6) 0.067(2) Uani 1 1 d . . .
H9A H 0.7953 0.1202 0.3654 0.080 Uiso 1 1 calc R . .
C10 C 0.6261(8) 0.0610(8) 0.3551(7) 0.073(3) Uani 1 1 d . . .
H10A H 0.6221 0.0151 0.3903 0.087 Uiso 1 1 calc R . .
C11 C 0.5277(7) 0.0664(7) 0.3176(6) 0.058(2) Uani 1 1 d . . .
H11A H 0.4576 0.0247 0.3274 0.070 Uiso 1 1 calc R . .
C12 C 0.4225(6) 0.1523(6) 0.1035(5) 0.0439(15) Uani 1 1 d . . .
C13 C 0.3970(8) 0.0520(8) 0.0375(6) 0.069(2) Uani 1 1 d . . .
H13A H 0.3727 -0.0152 0.0508 0.083 Uiso 1 1 calc R . .
C14 C 0.4067(9) 0.0491(11) -0.0480(6) 0.088(3) Uani 1 1 d . . .
H14A H 0.3895 -0.0197 -0.0914 0.106 Uiso 1 1 calc R . .
C15 C 0.4419(9) 0.1473(12) -0.0703(7) 0.093(3) Uani 1 1 d . . .
H15A H 0.4496 0.1457 -0.1277 0.112 Uiso 1 1 calc R . .
C16 C 0.4645(8) 0.2441(10) -0.0076(7) 0.083(3) Uani 1 1 d . . .
H16A H 0.4874 0.3102 -0.0223 0.100 Uiso 1 1 calc R . .
C17 C 0.4548(7) 0.2504(7) 0.0807(6) 0.061(2) Uani 1 1 d . . .
H17A H 0.4699 0.3190 0.1228 0.073 Uiso 1 1 calc R . .
C49 C 0.0272(7) 0.1373(7) 0.0990(7) 0.068(2) Uani 1 1 d . . .
H49A H 0.0482 0.2021 0.0827 0.082 Uiso 1 1 calc R . .
C18 C 0.2172(6) -0.2894(6) 0.3938(5) 0.0426(15) Uani 1 1 d . . .
C48 C 0.1062(6) 0.1028(6) 0.1212(5) 0.0535(19) Uani 1 1 d . . .
H48A H 0.1816 0.1468 0.1198 0.064 Uiso 1 1 calc R . .
C19 C 0.3242(6) -0.2011(7) 0.4005(6) 0.0574(19) Uani 1 1 d . . .
H19A H 0.3280 -0.1455 0.3758 0.069 Uiso 1 1 calc R . .
C47 C -0.0306(5) -0.0565(5) 0.1444(5) 0.0401(14) Uani 1 1 d . . .
C20 C 0.4276(7) -0.1958(8) 0.4450(7) 0.072(2) Uani 1 1 d . . .
H20A H 0.5011 -0.1368 0.4498 0.086 Uiso 1 1 calc R . .
C51 C -0.1131(6) -0.0253(6) 0.1241(6) 0.0550(19) Uani 1 1 d . . .
H51A H -0.1883 -0.0702 0.1255 0.066 Uiso 1 1 calc R . .
C21 C 0.4204(7) -0.2767(8) 0.4811(6) 0.069(2) Uani 1 1 d . . .
H21A H 0.4884 -0.2739 0.5119 0.083 Uiso 1 1 calc R . .
N3 N 0.0805(5) 0.0087(4) 0.1448(4) 0.0415(12) Uani 1 1 d . . .
C22 C 0.3091(8) -0.3639(8) 0.4708(6) 0.073(3) Uani 1 1 d . . .
H22A H 0.3045 -0.4203 0.4946 0.087 Uiso 1 1 calc R . .
C23 C 0.0160(6) -0.2905(5) 0.4284(5) 0.0439(15) Uani 1 1 d . . .
C24 C -0.0135(7) -0.2076(6) 0.4487(5) 0.0544(18) Uani 1 1 d . . .
H24A H -0.0005 -0.1571 0.4169 0.065 Uiso 1 1 calc R . .
C25 C -0.0627(7) -0.1997(7) 0.5171(6) 0.064(2) Uani 1 1 d . . .
H25A H -0.0831 -0.1442 0.5303 0.076 Uiso 1 1 calc R . .
C26 C -0.0815(8) -0.2729(9) 0.5649(6) 0.074(3) Uani 1 1 d . . .
H26A H -0.1135 -0.2671 0.6111 0.088 Uiso 1 1 calc R . .
C27 C -0.0521(8) -0.3545(8) 0.5435(7) 0.074(3) Uani 1 1 d . . .
H27A H -0.0648 -0.4044 0.5759 0.089 Uiso 1 1 calc R . .
C28 C -0.0050(7) -0.3658(7) 0.4764(6) 0.062(2) Uani 1 1 d . . .
H28A H 0.0130 -0.4230 0.4629 0.075 Uiso 1 1 calc R . .
C29 C -0.0161(6) -0.4475(6) 0.2563(5) 0.0465(16) Uani 1 1 d . . .
C30 C -0.1378(7) -0.5033(8) 0.2335(6) 0.072(2) Uani 1 1 d . . .
H30A H -0.1686 -0.4673 0.2667 0.086 Uiso 1 1 calc R . .
C31 C -0.2144(9) -0.6119(8) 0.1620(7) 0.097(4) Uani 1 1 d . . .
H31A H -0.2960 -0.6481 0.1478 0.117 Uiso 1 1 calc R . .
C32 C -0.1720(10) -0.6659(8) 0.1125(7) 0.091(4) Uani 1 1 d . . .
H32A H -0.2239 -0.7391 0.0648 0.110 Uiso 1 1 calc R . .
C33 C -0.0525(10) -0.6123(7) 0.1330(7) 0.081(3) Uani 1 1 d . . .
H33A H -0.0227 -0.6488 0.0992 0.098 Uiso 1 1 calc R . .
C34 C 0.0244(8) -0.5036(7) 0.2042(6) 0.065(2) Uani 1 1 d . . .
H34A H 0.1057 -0.4677 0.2170 0.078 Uiso 1 1 calc R . .
C35 C -0.1769(6) -0.2024(6) 0.2215(5) 0.0420(15) Uani 1 1 d . . .
C36 C -0.1499(7) -0.1114(7) 0.3002(6) 0.060(2) Uani 1 1 d . . .
H36A H -0.0758 -0.0422 0.3242 0.072 Uiso 1 1 calc R . .
C37 C -0.2305(9) -0.1213(9) 0.3436(7) 0.073(3) Uani 1 1 d . . .
H37A H -0.2113 -0.0592 0.3956 0.088 Uiso 1 1 calc R . .
C38 C -0.3390(10) -0.2235(10) 0.3091(8) 0.084(3) Uani 1 1 d . . .
H38A H -0.3937 -0.2308 0.3380 0.101 Uiso 1 1 calc R . .
C39 C -0.3672(9) -0.3141(10) 0.2331(8) 0.086(3) Uani 1 1 d . . .
H39A H -0.4410 -0.3833 0.2110 0.104 Uiso 1 1 calc R . .
C40 C -0.2883(7) -0.3058(7) 0.1876(6) 0.062(2) Uani 1 1 d . . .
H40A H -0.3093 -0.3684 0.1351 0.075 Uiso 1 1 calc R . .
C41 C -0.1465(6) -0.3066(6) 0.0562(5) 0.0448(16) Uani 1 1 d . . .
C42 C -0.1291(7) -0.3996(6) 0.0415(6) 0.0584(19) Uani 1 1 d . . .
H42A H -0.0740 -0.3976 0.0891 0.070 Uiso 1 1 calc R . .
C43 C -0.1922(8) -0.4943(7) -0.0423(6) 0.074(2) Uani 1 1 d . . .
H43A H -0.1794 -0.5552 -0.0508 0.089 Uiso 1 1 calc R . .
C44 C -0.2746(8) -0.4986(8) -0.1137(6) 0.077(3) Uani 1 1 d . . .
H44A H -0.3170 -0.5619 -0.1705 0.092 Uiso 1 1 calc R . .
C45 C -0.2928(7) -0.4087(7) -0.0994(6) 0.072(2) Uani 1 1 d . . .
H45A H -0.3490 -0.4121 -0.1471 0.086 Uiso 1 1 calc R . .
C46 C -0.2299(6) -0.3121(6) -0.0158(5) 0.0564(19) Uani 1 1 d . . .
H46A H -0.2435 -0.2516 -0.0081 0.068 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.122(5) . ?
Cu1 P1 2.2605(19) . ?
Cu1 I2 2.6478(17) . ?
Cu1 I1 2.7451(14) . ?
Cu1 Cu2 2.7956(15) . ?
Cu2 P3 2.260(2) . ?
Cu2 P2 2.2636(19) . ?
Cu2 I1 2.6890(18) . ?
Cu2 I2 2.6947(12) . ?
P1 C1 1.837(7) . ?
P1 C12 1.834(7) . ?
P1 C6 1.850(7) . ?
P2 C29 1.804(7) . ?
P2 C23 1.831(7) . ?
P2 C18 1.840(7) . ?
P3 C35 1.824(7) . ?
P3 C41 1.836(7) . ?
P3 C47 1.847(6) . ?
N1 C1 1.387(10) . ?
N1 C5 1.411(11) . ?
N2 C22 1.342(10) . ?
N2 C18 1.366(8) . ?
C50 C49 1.380(11) . ?
C50 C51 1.380(9) . ?
C50 H50A 0.9300 . ?
C1 C2 1.382(10) . ?
C2 C3 1.410(11) . ?
C2 H2B 0.9300 . ?
C3 C4 1.375(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.348(14) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.338(9) . ?
C6 C11 1.375(9) . ?
C7 C8 1.359(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.343(11) . ?
C8 H8A 0.9300 . ?
C9 C10 1.367(12) . ?
C9 H9A 0.9300 . ?
C10 C11 1.391(10) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.374(10) . ?
C12 C17 1.390(10) . ?
C13 C14 1.377(12) . ?
C13 H13A 0.9300 . ?
C14 C15 1.384(15) . ?
C14 H14A 0.9300 . ?
C15 C16 1.329(15) . ?
C15 H15A 0.9300 . ?
C16 C17 1.413(12) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C49 C48 1.381(10) . ?
C49 H49A 0.9300 . ?
C18 C19 1.367(9) . ?
C48 N3 1.356(8) . ?
C48 H48A 0.9300 . ?
C19 C20 1.396(10) . ?
C19 H19A 0.9300 . ?
C47 N3 1.356(8) . ?
C47 C51 1.385(9) . ?
C20 C21 1.351(11) . ?
C20 H20A 0.9300 . ?
C51 H51A 0.9300 . ?
C21 C22 1.381(12) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C28 1.392(9) . ?
C23 C24 1.382(9) . ?
C24 C25 1.392(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.368(12) . ?
C25 H25A 0.9300 . ?
C26 C27 1.366(13) . ?
C26 H26A 0.9300 . ?
C27 C28 1.363(11) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C34 1.372(10) . ?
C29 C30 1.383(10) . ?
C30 C31 1.385(12) . ?
C30 H30A 0.9300 . ?
C31 C32 1.351(14) . ?
C31 H31A 0.9300 . ?
C32 C33 1.363(14) . ?
C32 H32A 0.9300 . ?
C33 C34 1.383(12) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.392(10) . ?
C35 C40 1.398(10) . ?
C36 C37 1.382(11) . ?
C36 H36A 0.9300 . ?
C37 C38 1.368(13) . ?
C37 H37A 0.9300 . ?
C38 C39 1.358(14) . ?
C38 H38A 0.9300 . ?
C39 C40 1.389(12) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.398(10) . ?
C41 C46 1.390(9) . ?
C42 C43 1.379(11) . ?
C42 H42A 0.9300 . ?
C43 C44 1.383(13) . ?
C43 H43A 0.9300 . ?
C44 C45 1.364(12) . ?
C44 H44A 0.9300 . ?
C45 C46 1.390(11) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 P1 117.55(15) . . ?
N3 Cu1 I2 113.90(15) . . ?
P1 Cu1 I2 108.62(6) . . ?
N3 Cu1 I1 100.18(15) . . ?
P1 Cu1 I1 108.41(6) . . ?
I2 Cu1 I1 107.29(4) . . ?
N3 Cu1 Cu2 90.95(14) . . ?
P1 Cu1 Cu2 151.06(6) . . ?
I2 Cu1 Cu2 59.27(4) . . ?
I1 Cu1 Cu2 58.06(4) . . ?
P3 Cu2 P2 120.81(7) . . ?
P3 Cu2 I1 105.93(6) . . ?
P2 Cu2 I1 109.95(7) . . ?
P3 Cu2 I2 103.71(6) . . ?
P2 Cu2 I2 108.10(6) . . ?
I1 Cu2 I2 107.57(4) . . ?
P3 Cu2 Cu1 86.80(6) . . ?
P2 Cu2 Cu1 152.22(6) . . ?
I1 Cu2 Cu1 60.03(4) . . ?
I2 Cu2 Cu1 57.63(4) . . ?
Cu2 I1 Cu1 61.91(4) . . ?
Cu1 I2 Cu2 63.10(3) . . ?
C1 P1 C12 104.1(3) . . ?
C1 P1 C6 102.8(3) . . ?
C12 P1 C6 100.4(3) . . ?
C1 P1 Cu1 117.2(2) . . ?
C12 P1 Cu1 115.8(2) . . ?
C6 P1 Cu1 114.4(2) . . ?
C29 P2 C23 104.2(3) . . ?
C29 P2 C18 102.9(3) . . ?
C23 P2 C18 104.2(3) . . ?
C29 P2 Cu2 111.4(2) . . ?
C23 P2 Cu2 117.0(2) . . ?
C18 P2 Cu2 115.6(2) . . ?
C35 P3 C41 104.2(3) . . ?
C35 P3 C47 100.9(3) . . ?
C41 P3 C47 103.3(3) . . ?
C35 P3 Cu2 116.1(2) . . ?
C41 P3 Cu2 116.7(2) . . ?
C47 P3 Cu2 113.7(2) . . ?
C1 N1 C5 118.4(8) . . ?
C22 N2 C18 115.9(7) . . ?
C49 C50 C51 119.5(7) . . ?
C49 C50 H50A 120.3 . . ?
C51 C50 H50A 120.3 . . ?
C2 C1 N1 120.2(7) . . ?
C2 C1 P1 117.6(5) . . ?
N1 C1 P1 122.2(6) . . ?
C1 C2 C3 120.5(8) . . ?
C1 C2 H2B 119.8 . . ?
C3 C2 H2B 119.8 . . ?
C4 C3 C2 118.3(9) . . ?
C4 C3 H3A 120.9 . . ?
C2 C3 H3A 120.9 . . ?
C5 C4 C3 121.8(9) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C4 C5 N1 120.8(9) . . ?
C4 C5 H5A 119.6 . . ?
N1 C5 H5A 119.6 . . ?
C7 C6 C11 121.5(6) . . ?
C7 C6 P1 117.8(5) . . ?
C11 C6 P1 120.8(5) . . ?
C6 C7 C8 118.3(7) . . ?
C6 C7 H7A 120.8 . . ?
C8 C7 H7A 120.8 . . ?
C9 C8 C7 123.4(8) . . ?
C9 C8 H8A 118.3 . . ?
C7 C8 H8A 118.3 . . ?
C8 C9 C10 118.2(7) . . ?
C8 C9 H9A 120.9 . . ?
C10 C9 H9A 120.9 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C6 C11 C10 118.5(7) . . ?
C6 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
C13 C12 C17 118.2(7) . . ?
C13 C12 P1 118.3(6) . . ?
C17 C12 P1 123.5(6) . . ?
C12 C13 C14 121.2(9) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C13 C14 C15 120.9(10) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C16 C15 C14 118.3(9) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
C15 C16 C17 122.5(9) . . ?
C15 C16 H16A 118.7 . . ?
C17 C16 H16A 118.7 . . ?
C12 C17 C16 118.8(9) . . ?
C12 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
C50 C49 C48 117.6(7) . . ?
C50 C49 H49A 121.2 . . ?
C48 C49 H49A 121.2 . . ?
N2 C18 C19 122.8(6) . . ?
N2 C18 P2 117.2(5) . . ?
C19 C18 P2 120.0(5) . . ?
N3 C48 C49 123.9(7) . . ?
N3 C48 H48A 118.0 . . ?
C49 C48 H48A 118.0 . . ?
C18 C19 C20 118.8(7) . . ?
C18 C19 H19A 120.6 . . ?
C20 C19 H19A 120.6 . . ?
N3 C47 C51 121.1(6) . . ?
N3 C47 P3 116.1(4) . . ?
C51 C47 P3 122.9(5) . . ?
C21 C20 C19 119.8(8) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C50 C51 C47 120.2(7) . . ?
C50 C51 H51A 119.9 . . ?
C47 C51 H51A 119.9 . . ?
C20 C21 C22 118.0(7) . . ?
C20 C21 H21A 121.0 . . ?
C22 C21 H21A 121.0 . . ?
C47 N3 C48 117.6(5) . . ?
C47 N3 Cu1 127.1(4) . . ?
C48 N3 Cu1 113.3(4) . . ?
N2 C22 C21 124.7(7) . . ?
N2 C22 H22A 117.7 . . ?
C21 C22 H22A 117.7 . . ?
C28 C23 C24 119.2(7) . . ?
C28 C23 P2 122.8(6) . . ?
C24 C23 P2 117.9(5) . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C26 C25 C24 120.6(8) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C25 C26 C27 118.6(7) . . ?
C25 C26 H26A 120.7 . . ?
C27 C26 H26A 120.7 . . ?
C28 C27 C26 122.5(8) . . ?
C28 C27 H27A 118.8 . . ?
C26 C27 H27A 118.8 . . ?
C27 C28 C23 119.2(8) . . ?
C27 C28 H28A 120.4 . . ?
C23 C28 H28A 120.4 . . ?
C34 C29 C30 117.1(8) . . ?
C34 C29 P2 122.4(6) . . ?
C30 C29 P2 119.7(6) . . ?
C29 C30 C31 121.0(9) . . ?
C29 C30 H30A 119.5 . . ?
C31 C30 H30A 119.5 . . ?
C32 C31 C30 120.7(9) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C31 C32 C33 119.5(8) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C32 C33 C34 120.1(9) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C29 C34 C33 121.7(9) . . ?
C29 C34 H34A 119.2 . . ?
C33 C34 H34A 119.2 . . ?
C36 C35 C40 118.1(7) . . ?
C36 C35 P3 119.5(5) . . ?
C40 C35 P3 122.2(6) . . ?
C37 C36 C35 121.5(8) . . ?
C37 C36 H36A 119.2 . . ?
C35 C36 H36A 119.2 . . ?
C36 C37 C38 119.4(9) . . ?
C36 C37 H37A 120.3 . . ?
C38 C37 H37A 120.3 . . ?
C39 C38 C37 120.4(9) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C38 C39 C40 121.4(9) . . ?
C38 C39 H39A 119.3 . . ?
C40 C39 H39A 119.3 . . ?
C39 C40 C35 119.2(9) . . ?
C39 C40 H40A 120.4 . . ?
C35 C40 H40A 120.4 . . ?
C42 C41 C46 118.3(7) . . ?
C42 C41 P3 118.2(5) . . ?
C46 C41 P3 123.5(6) . . ?
C43 C42 C41 121.2(8) . . ?
C43 C42 H42A 119.4 . . ?
C41 C42 H42A 119.4 . . ?
C42 C43 C44 120.1(8) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C45 C44 C43 119.0(8) . . ?
C45 C44 H44A 120.5 . . ?
C43 C44 H44A 120.5 . . ?
C44 C45 C46 122.0(8) . . ?
C44 C45 H45A 119.0 . . ?
C46 C45 H45A 119.0 . . ?
C41 C46 C45 119.5(7) . . ?
C41 C46 H46A 120.3 . . ?
C45 C46 H46A 120.3 . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.822
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.254
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1906872'
loop_
_audit_author_name
_audit_author_address
Chunhong-Tan
;university of south china
China
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-04-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C51 H42 Cl1 Cu2 N3 P3), 1(O4 P1)'
_chemical_formula_sum            'C51 H42 Cl Cu2 N3 O4 P4'
_chemical_formula_weight         1047.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'

_cell_length_a                   13(3)
_cell_length_b                   13(3)
_cell_length_c                   39(39)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5708(6287)
_cell_formula_units_Z            3.99996
_cell_measurement_reflns_used    1065
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.1089
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.873
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            17180
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.764
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2050
_reflns_number_total             3660
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0930
_refine_ls_restrained_S_all      1.094
_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)+(0.1652P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.3235
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C5-C44 = C5-C4 = C4-C3 = C3-C2 = C2-C1 = C44-C1 = N1-C12 = C13-C12 = C14-C13 =
  C15-C14 = C16-C15 = C7-C6 = C6-C11 = C11-C10 = C9-C10 = C9-C8 = C8-C7
 1.42 with sigma of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.666667 0.333333 0.34646(3) 0.0562(5) Uani 1 3 d S T P . .
Cu2 Cu 0.666667 0.333333 0.41780(3) 0.0467(5) Uani 1 3 d S T P . .
Cl1 Cl 0.666667 0.333333 0.47749(6) 0.0677(9) Uani 1 3 d S T P . .
P1 P 0.46352(14) 0.25151(14) 0.40242(3) 0.0451(5) Uani 1 1 d . . . . .
N1 N 0.5164(5) 0.3366(4) 0.33773(10) 0.0556(13) Uani 1 1 d D . . . .
C1 C 0.3932(5) 0.0925(4) 0.39393(11) 0.0515(14) Uani 1 1 d D . . . .
C2 C 0.3656(6) 0.0120(4) 0.42165(15) 0.0616(16) Uani 1 1 d D . . . .
H2 H 0.374149 0.041033 0.443891 0.074 Uiso 1 1 calc R . . . .
C3 C 0.3256(7) -0.1106(5) 0.41702(18) 0.080(2) Uani 1 1 d D . . . .
H3 H 0.306680 -0.160563 0.435904 0.095 Uiso 1 1 calc R . . . .
C4 C 0.3148(7) -0.1564(7) 0.38334(17) 0.093(3) Uani 1 1 d D . . . .
H4 H 0.292043 -0.235849 0.379958 0.111 Uiso 1 1 calc R . . . .
C5 C 0.3392(7) -0.0795(5) 0.3549(2) 0.084(2) Uani 1 1 d D . . . .
H5 H 0.329716 -0.108666 0.332642 0.101 Uiso 1 1 calc R . . . .
C6 C 0.3622(4) 0.2646(4) 0.43365(12) 0.0437(12) Uani 1 1 d D . . . .
C7 C 0.4141(5) 0.3675(5) 0.45470(13) 0.0637(18) Uani 1 1 d D . . . .
H7 H 0.495559 0.419790 0.453978 0.076 Uiso 1 1 calc R . . . .
C8 C 0.3409(4) 0.3900(5) 0.47685(15) 0.0656(18) Uani 1 1 d D . . . .
H8 H 0.374539 0.458073 0.490364 0.079 Uiso 1 1 calc R . . . .
C9 C 0.2168(5) 0.3094(5) 0.47851(16) 0.0692(19) Uani 1 1 d D . . . .
H9 H 0.168353 0.325278 0.492428 0.083 Uiso 1 1 calc R . . . .
C10 C 0.1680(5) 0.2040(5) 0.45854(14) 0.0644(18) Uani 1 1 d D . . . .
H10 H 0.087470 0.148948 0.460456 0.077 Uiso 1 1 calc R . . . .
C11 C 0.2390(4) 0.1806(5) 0.43572(14) 0.0572(15) Uani 1 1 d D . . . .
H11 H 0.205527 0.111971 0.422462 0.069 Uiso 1 1 calc R . . . .
C12 C 0.5032(6) 0.3840(7) 0.30635(12) 0.072(2) Uani 1 1 d D . . . .
H12 H 0.560637 0.405047 0.289411 0.087 Uiso 1 1 calc R . . . .
C13 C 0.4046(6) 0.4001(8) 0.30011(17) 0.100(3) Uani 1 1 d D . . . .
H13 H 0.397613 0.431750 0.279427 0.120 Uiso 1 1 calc R . . . .
C14 C 0.3168(8) 0.3671(10) 0.32598(16) 0.122(4) Uani 1 1 d D . . . .
H14 H 0.249320 0.373039 0.322093 0.147 Uiso 1 1 calc R . . . .
C15 C 0.3336(6) 0.3250(8) 0.35788(15) 0.082(2) Uani 1 1 d D . . . .
H15 H 0.280104 0.308722 0.375710 0.099 Uiso 1 1 calc R . . . .
C16 C 0.4323(5) 0.3078(6) 0.36250(14) 0.0517(15) Uani 1 1 d D . . . .
C44 C 0.3781(6) 0.0424(5) 0.36068(13) 0.0654(18) Uani 1 1 d D . . . .
H44 H 0.394620 0.091880 0.341777 0.079 Uiso 1 1 calc R . . . .
P2 P 0.333333 0.666667 0.28033(6) 0.0606(8) Uani 1 3 d S T P . .
O1 O 0.333333 0.666667 0.3177(2) 0.101(4) Uani 1 3 d S T P . .
O2 O 0.4501(6) 0.6971(7) 0.26879(17) 0.122(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 3(3) . ?
Cu1 N1 2.0(5) 3_665 ?
Cu1 N1 2.0(5) 2_655 ?
Cu1 N1 2.0(5) . ?
Cu2 Cl1 2(2) . ?
Cu2 P1 2.4(5) . ?
Cu2 P1 2.4(5) 2_655 ?
Cu2 P1 2.4(5) 3_665 ?
P1 C1 1.8(4) . ?
P1 C6 1.9(8) . ?
P1 C16 1.8(13) . ?
N1 C12 1.4(11) . ?
N1 C16 1.4(7) . ?
C1 C2 1.4(8) . ?
C1 C44 1.4(12) . ?
C2 C3 1.4(3) . ?
C3 C4 1.4(12) . ?
C4 C5 1.4(9) . ?
C5 C44 1.4(3) . ?
C6 C7 1.4(5) . ?
C6 C11 1.4(3) . ?
C7 C8 1.4(6) . ?
C8 C9 1.4(3) . ?
C9 C10 1.4(5) . ?
C10 C11 1.4(6) . ?
C12 C13 1.4(3) . ?
C13 C14 1.4(7) . ?
C14 C15 1.4(11) . ?
C15 C16 1.4(3) . ?
P2 O1 1.5(15) . ?
P2 O2 1.4(3) . ?
P2 O2 1.4(3) 2_665 ?
P2 O2 1.4(3) 3_565 ?

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 Cu2 100(10) 3_665 . ?
N1 Cu1 Cu2 100(10) 2_655 . ?
N1 Cu1 Cu2 100(10) . . ?
N1 Cu1 N1 117(6) 2_655 . ?
N1 Cu1 N1 117(6) 2_655 3_665 ?
N1 Cu1 N1 117(6) 3_665 . ?
Cl1 Cu2 Cu1 180.0 . . ?
Cl1 Cu2 P1 105(10) . . ?
Cl1 Cu2 P1 105(10) . 2_655 ?
Cl1 Cu2 P1 105(10) . 3_665 ?
P1 Cu2 Cu1 75(10) 3_665 . ?
P1 Cu2 Cu1 75(10) . . ?
P1 Cu2 Cu1 75(10) 2_655 . ?
P1 Cu2 P1 114(10) 2_655 . ?
P1 Cu2 P1 114(10) 2_655 3_665 ?
P1 Cu2 P1 114(10) . 3_665 ?
C1 P1 Cu2 112(4) . . ?
C1 P1 C6 104(8) . . ?
C1 P1 C16 102(10) . . ?
C6 P1 Cu2 118(10) . . ?
C16 P1 Cu2 117(5) . . ?
C16 P1 C6 102(10) . . ?
C12 N1 Cu1 119(5) . . ?
C16 N1 Cu1 122(10) . . ?
C16 N1 C12 118(10) . . ?
C2 C1 P1 120(10) . . ?
C44 C1 P1 124(10) . . ?
C44 C1 C2 116(10) . . ?
C1 C2 C3 123(10) . . ?
C2 C3 C4 120(10) . . ?
C5 C4 C3 119(10) . . ?
C4 C5 C44 119(10) . . ?
C7 C6 P1 116(10) . . ?
C11 C6 P1 123(10) . . ?
C11 C6 C7 121(10) . . ?
C6 C7 C8 120(10) . . ?
C9 C8 C7 120(9) . . ?
C8 C9 C10 119(10) . . ?
C9 C10 C11 122(10) . . ?
C6 C11 C10 118(8) . . ?
N1 C12 C13 122(7) . . ?
C12 C13 C14 119(10) . . ?
C13 C14 C15 119(10) . . ?
C14 C15 C16 120(10) . . ?
N1 C16 P1 114(10) . . ?
N1 C16 C15 122(10) . . ?
C15 C16 P1 124(10) . . ?
C1 C44 C5 123(10) . . ?
O2 P2 O1 108(10) 3_565 . ?
O2 P2 O1 108(10) 2_665 . ?
O2 P2 O1 108(10) . . ?
O2 P2 O2 111(10) 2_665 . ?
O2 P2 O2 111(10) 2_665 3_565 ?
O2 P2 O2 111(10) 3_565 . ?

_olex2_submission_special_instructions 'No special instructions were received'
