# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 2023098'
loop_
_audit_author_name
_audit_author_address
'Jing-Lin Chen'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-08-13 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_audit_creation_date             2020-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H58 Cu2 N6 P4, 2(Cl O4), 2(C H2 Cl2)'
_chemical_formula_sum            'C68 H62 Cl6 Cu2 N6 O8 P4'
_chemical_formula_weight         1554.89
_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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.1916(4)
_cell_length_b                   13.5140(3)
_cell_length_c                   19.5634(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.384(3)
_cell_angle_gamma                90
_cell_volume                     3560.49(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15820
_cell_measurement_temperature    304.90(10)
_cell_measurement_theta_max      31.4890
_cell_measurement_theta_min      1.8920
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36101
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.777
_diffrn_reflns_theta_min         2.130
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      304.90(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  65.00   0.50    0.80    --   -7.71  52.00 147.00  164
  2  ω    -15.00  10.00   0.50    0.80    --   -7.71 -99.00 -60.00   50
  3  ω     16.00  41.00   0.50    0.80    --    7.32 -99.00-120.00   50
  4  ω    -20.00  18.00   0.50    0.80    --   -7.71 -99.00-120.00   76
  5  ω    -75.00  -4.00   0.50    0.80    --   -7.71 -52.00   2.00  142
  6  ω    -20.00  24.00   0.50    0.80    --   -7.71 -99.00  60.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0464828000
_diffrn_orient_matrix_UB_12      -0.0087348000
_diffrn_orient_matrix_UB_13      0.0052879000
_diffrn_orient_matrix_UB_21      0.0232685000
_diffrn_orient_matrix_UB_22      -0.0320402000
_diffrn_orient_matrix_UB_23      0.0291532000
_diffrn_orient_matrix_UB_31      0.0083850000
_diffrn_orient_matrix_UB_32      0.0406615000
_diffrn_orient_matrix_UB_33      0.0241268000
_diffrn_oxdiff_digest_frames     
;
01b9fec3b1e6203f7956cf283a81ad1435005709494
;
_diffrn_oxdiff_digest_hkl        
;
012a18e0988d4064a92299549c21bd6098ab96
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7262
_reflns_number_total             9804
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         9804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.068
_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)+(0.0908P)²+2.0261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C2(H2), C1(H1), C6(H6), C31(H31), C2BA(H2BA), C16(H16),
 C14(H14), C28(H28), C17(H17), C13(H13), C18(H18), C20(H20), C10(H10), C29(H29),
  C30(H30), C5(H5), C11(H11), C12(H12), C19(H19), C22(H22), C26(H26), C23(H23),
 C25(H25), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.10833(2) 0.90653(2) 0.45759(2) 0.03361(11) Uani 1 1 d . . . . .
N2 N 0.20926(16) 0.95416(16) 0.40678(12) 0.0364(5) Uani 1 1 d . . . . .
C4 C 0.2109(2) 0.7818(2) 0.37826(15) 0.0394(6) Uani 1 1 d . . . . .
C8 C 0.1148(2) 0.6788(2) 0.42198(16) 0.0447(6) Uani 1 1 d . . . . .
H8 H 0.0692 0.6705 0.4467 0.054 Uiso 1 1 calc R . . . .
N1 N 0.14572(17) 0.77033(16) 0.41466(12) 0.0367(5) Uani 1 1 d . . . . .
C3 C 0.2414(2) 0.8836(2) 0.37152(16) 0.0391(6) Uani 1 1 d . . . . .
P1 P -0.03733(5) 0.94959(5) 0.37408(3) 0.03147(15) Uani 1 1 d . . . . .
P2 P 0.15797(5) 0.88357(5) 0.57649(3) 0.03060(14) Uani 1 1 d . . . . .
C7 C 0.1470(3) 0.5961(2) 0.3949(2) 0.0546(8) Uani 1 1 d . . . . .
H7 H 0.1244 0.5334 0.4017 0.066 Uiso 1 1 calc R . . . .
N3 N 0.24631(19) 1.03913(18) 0.38982(14) 0.0443(5) Uani 1 1 d . . . . .
C9 C -0.0133(2) 0.9353(2) 0.28822(14) 0.0385(5) Uani 1 1 d . . . . .
C2 C 0.2992(3) 0.9237(3) 0.3324(2) 0.0573(8) Uani 1 1 d . . . . .
H2 H 0.3306 0.8902 0.3042 0.069 Uiso 1 1 calc R . . . .
C1 C 0.2993(3) 1.0234(3) 0.3450(2) 0.0575(8) Uani 1 1 d . . . . .
H1 H 0.3305 1.0715 0.3258 0.069 Uiso 1 1 calc R . . . .
C6 C 0.2138(3) 0.6085(3) 0.3572(2) 0.0657(10) Uani 1 1 d . . . . .
H6 H 0.2369 0.5541 0.3381 0.079 Uiso 1 1 calc R . . . .
C32 C 0.0826(2) 0.92142(18) 0.63340(15) 0.0357(5) Uani 1 1 d . . . . .
H32A H 0.1216 0.9098 0.6832 0.043 Uiso 1 1 calc R . . . .
H32B H 0.0253 0.8780 0.6226 0.043 Uiso 1 1 calc R . . . .
C15 C -0.1436(2) 0.86910(19) 0.36543(15) 0.0368(5) Uani 1 1 d . . . . .
C31 C 0.2576(3) 0.5972(3) 0.5995(2) 0.0653(10) Uani 1 1 d . . . . .
H31 H 0.3161 0.5647 0.6013 0.078 Uiso 1 1 calc R . . . .
C2BA C 0.2530(2) 0.7001(2) 0.59461(18) 0.0510(7) Uani 1 1 d . . . . .
H2BA H 0.3083 0.7358 0.5931 0.061 Uiso 1 1 calc R . . . .
C16 C -0.2234(2) 0.8627(2) 0.30229(16) 0.0452(6) Uani 1 1 d . . . . .
H16 H -0.2243 0.9011 0.2627 0.054 Uiso 1 1 calc R . . . .
C14 C -0.0134(2) 0.8409(2) 0.25908(17) 0.0500(7) Uani 1 1 d . . . . .
H14 H -0.0361 0.7872 0.2793 0.060 Uiso 1 1 calc R . . . .
C28 C 0.0851(3) 0.6944(2) 0.59401(19) 0.0508(7) Uani 1 1 d . . . . .
H28 H 0.0263 0.7260 0.5923 0.061 Uiso 1 1 calc R . . . .
C27 C 0.1664(2) 0.74930(19) 0.59199(14) 0.0373(5) Uani 1 1 d . . . . .
C17 C -0.3016(3) 0.7989(3) 0.2983(2) 0.0586(8) Uani 1 1 d . . . . .
H17 H -0.3552 0.7953 0.2561 0.070 Uiso 1 1 calc R . . . .
C13 C 0.0197(3) 0.8264(3) 0.2007(2) 0.0702(11) Uani 1 1 d . . . . .
H13 H 0.0205 0.7631 0.1823 0.084 Uiso 1 1 calc R . . . .
C18 C -0.3001(3) 0.7412(3) 0.3565(2) 0.0683(10) Uani 1 1 d . . . . .
H18 H -0.3525 0.6983 0.3536 0.082 Uiso 1 1 calc R . . . .
C20 C -0.1439(3) 0.8115(2) 0.42382(18) 0.0511(7) Uani 1 1 d . . . . .
H20 H -0.0917 0.8161 0.4667 0.061 Uiso 1 1 calc R . . . .
C10 C 0.0192(2) 1.0143(3) 0.25618(17) 0.0511(7) Uani 1 1 d . . . . .
H10 H 0.0191 1.0779 0.2744 0.061 Uiso 1 1 calc R . . . .
C29 C 0.0914(4) 0.5914(3) 0.5986(3) 0.0718(11) Uani 1 1 d . . . . .
H29 H 0.0365 0.5547 0.5997 0.086 Uiso 1 1 calc R . . . .
C30 C 0.1777(4) 0.5442(3) 0.6015(3) 0.0781(12) Uani 1 1 d . . . . .
H30 H 0.1815 0.4756 0.6049 0.094 Uiso 1 1 calc R . . . .
C5 C 0.2455(3) 0.7019(2) 0.3483(2) 0.0560(8) Uani 1 1 d . . . . .
H5 H 0.2898 0.7118 0.3226 0.067 Uiso 1 1 calc R . . . .
C11 C 0.0518(3) 0.9992(4) 0.1975(2) 0.0733(11) Uani 1 1 d . . . . .
H11 H 0.0739 1.0527 0.1768 0.088 Uiso 1 1 calc R . . . .
C12 C 0.0518(4) 0.9064(4) 0.1694(2) 0.0823(14) Uani 1 1 d . . . . .
H12 H 0.0733 0.8970 0.1296 0.099 Uiso 1 1 calc R . . . .
C19 C -0.2217(3) 0.7469(3) 0.4185(2) 0.0687(10) Uani 1 1 d . . . . .
H19 H -0.2205 0.7070 0.4575 0.082 Uiso 1 1 calc R . . . .
Cl1 Cl 0.15659(9) 1.28234(6) 0.34332(7) 0.0749(3) Uani 1 1 d . . . . .
O1 O 0.1392(2) 1.2171(2) 0.39567(18) 0.0780(8) Uani 1 1 d . . . . .
O2 O 0.2418(4) 1.2528(3) 0.3282(3) 0.1348(18) Uani 1 1 d . . . . .
O4 O 0.0776(5) 1.2670(6) 0.2756(4) 0.212(4) Uani 1 1 d . . . . .
C22 C 0.3232(2) 0.8984(2) 0.70130(17) 0.0471(7) Uani 1 1 d . . . . .
H22 H 0.2871 0.8592 0.7232 0.057 Uiso 1 1 calc R . . . .
C21 C 0.28241(19) 0.92422(19) 0.62889(15) 0.0361(5) Uani 1 1 d . . . . .
C26 C 0.3376(2) 0.9818(2) 0.59702(18) 0.0499(7) Uani 1 1 d . . . . .
H26 H 0.3117 0.9992 0.5487 0.060 Uiso 1 1 calc R . . . .
O3 O 0.1536(7) 1.3753(3) 0.3591(5) 0.235(4) Uani 1 1 d . . . . .
C23 C 0.4165(2) 0.9308(3) 0.74049(19) 0.0554(8) Uani 1 1 d . . . . .
H23 H 0.4434 0.9133 0.7887 0.066 Uiso 1 1 calc R . . . .
C25 C 0.4315(3) 1.0135(3) 0.6373(2) 0.0680(10) Uani 1 1 d . . . . .
H25 H 0.4685 1.0519 0.6156 0.082 Uiso 1 1 calc R . . . .
C24 C 0.4703(3) 0.9892(3) 0.7084(2) 0.0648(10) Uani 1 1 d . . . . .
H24 H 0.5329 1.0119 0.7351 0.078 Uiso 1 1 calc R . . . .
Cl3 Cl 0.4861(2) 0.8253(3) 0.51851(16) 0.1934(11) Uani 1 1 d . . . . .
Cl2 Cl 0.5367(5) 0.6347(3) 0.47258(18) 0.301(3) Uani 1 1 d . . . . .
C33 C 0.5602(11) 0.7520(9) 0.4928(8) 0.222(6) Uani 1 1 d . . . . .
H33A H 0.6238 0.7541 0.5307 0.267 Uiso 1 1 calc R . . . .
H33B H 0.5703 0.7827 0.4509 0.267 Uiso 1 1 calc R . . . .
H3 H 0.230(3) 1.096(3) 0.4007(19) 0.047(9) Uiso 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 N2 2.086(2) . ?
Cu1 N1 2.158(2) . ?
Cu1 P1 2.2694(7) . ?
Cu1 P2 2.2294(7) . ?
N2 C3 1.339(3) . ?
N2 N3 1.347(3) . ?
C4 N1 1.343(4) . ?
C4 C3 1.461(4) . ?
C4 C5 1.389(4) . ?
C8 N1 1.335(4) . ?
C8 C7 1.375(4) . ?
C3 C2 1.395(4) . ?
P1 C9 1.827(3) . ?
P1 C32 1.848(3) 3_576 ?
P1 C15 1.824(3) . ?
P2 C32 1.842(3) . ?
P2 C27 1.837(3) . ?
P2 C21 1.825(3) . ?
C7 C6 1.382(6) . ?
N3 C1 1.340(4) . ?
C9 C14 1.397(4) . ?
C9 C10 1.389(4) . ?
C2 C1 1.369(5) . ?
C6 C5 1.370(5) . ?
C32 P1 1.848(3) 3_576 ?
C15 C16 1.390(4) . ?
C15 C20 1.383(4) . ?
C31 C2BA 1.394(5) . ?
C31 C30 1.352(6) . ?
C2BA C27 1.385(4) . ?
C16 C17 1.388(4) . ?
C14 C13 1.379(5) . ?
C28 C27 1.382(4) . ?
C28 C29 1.396(4) . ?
C17 C18 1.374(6) . ?
C13 C12 1.387(7) . ?
C18 C19 1.366(6) . ?
C20 C19 1.386(5) . ?
C10 C11 1.382(5) . ?
C29 C30 1.366(6) . ?
C11 C12 1.369(6) . ?
Cl1 O1 1.431(3) . ?
Cl1 O2 1.391(4) . ?
Cl1 O4 1.456(6) . ?
Cl1 O3 1.298(4) . ?
C22 C21 1.395(4) . ?
C22 C23 1.375(4) . ?
C21 C26 1.384(4) . ?
C26 C25 1.385(5) . ?
C23 C24 1.379(6) . ?
C25 C24 1.365(6) . ?
Cl3 C33 1.635(11) . ?
Cl2 C33 1.643(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
N2 Cu1 N1 77.74(9) . . ?
N2 Cu1 P1 100.62(6) . . ?
N2 Cu1 P2 120.10(7) . . ?
N1 Cu1 P1 102.62(6) . . ?
N1 Cu1 P2 104.59(6) . . ?
P2 Cu1 P1 134.68(3) . . ?
C3 N2 Cu1 115.00(17) . . ?
C3 N2 N3 104.9(2) . . ?
N3 N2 Cu1 139.49(19) . . ?
N1 C4 C3 115.4(2) . . ?
N1 C4 C5 121.9(3) . . ?
C5 C4 C3 122.7(3) . . ?
N1 C8 C7 123.5(3) . . ?
C4 N1 Cu1 113.79(17) . . ?
C8 N1 Cu1 128.3(2) . . ?
C8 N1 C4 117.9(2) . . ?
N2 C3 C4 117.8(2) . . ?
N2 C3 C2 111.1(3) . . ?
C2 C3 C4 131.1(3) . . ?
C9 P1 Cu1 104.05(9) . . ?
C9 P1 C32 100.86(13) . 3_576 ?
C32 P1 Cu1 120.93(9) 3_576 . ?
C15 P1 Cu1 116.93(9) . . ?
C15 P1 C9 103.92(13) . . ?
C15 P1 C32 107.36(12) . 3_576 ?
C32 P2 Cu1 122.63(9) . . ?
C27 P2 Cu1 107.00(9) . . ?
C27 P2 C32 101.20(12) . . ?
C21 P2 Cu1 118.40(9) . . ?
C21 P2 C32 102.73(13) . . ?
C21 P2 C27 101.75(12) . . ?
C8 C7 C6 118.3(3) . . ?
C1 N3 N2 111.7(3) . . ?
C14 C9 P1 119.7(2) . . ?
C10 C9 P1 121.2(2) . . ?
C10 C9 C14 118.4(3) . . ?
C1 C2 C3 104.6(3) . . ?
N3 C1 C2 107.7(3) . . ?
C5 C6 C7 119.2(3) . . ?
P2 C32 P1 117.89(14) . 3_576 ?
C16 C15 P1 122.5(2) . . ?
C20 C15 P1 118.4(2) . . ?
C20 C15 C16 119.1(3) . . ?
C30 C31 C2BA 120.6(4) . . ?
C27 C2BA C31 120.2(3) . . ?
C17 C16 C15 120.1(3) . . ?
C13 C14 C9 120.7(4) . . ?
C27 C28 C29 120.0(3) . . ?
C2BA C27 P2 119.4(2) . . ?
C28 C27 P2 121.6(2) . . ?
C28 C27 C2BA 118.7(3) . . ?
C18 C17 C16 120.1(3) . . ?
C14 C13 C12 120.0(4) . . ?
C19 C18 C17 120.0(3) . . ?
C15 C20 C19 120.1(3) . . ?
C11 C10 C9 120.5(3) . . ?
C30 C29 C28 120.4(4) . . ?
C31 C30 C29 120.1(3) . . ?
C6 C5 C4 119.2(3) . . ?
C12 C11 C10 120.7(4) . . ?
C11 C12 C13 119.6(4) . . ?
C18 C19 C20 120.6(4) . . ?
O1 Cl1 O4 107.9(3) . . ?
O2 Cl1 O1 109.4(2) . . ?
O2 Cl1 O4 103.7(5) . . ?
O3 Cl1 O1 113.6(3) . . ?
O3 Cl1 O2 115.1(4) . . ?
O3 Cl1 O4 106.3(5) . . ?
C23 C22 C21 120.3(3) . . ?
C22 C21 P2 120.9(2) . . ?
C26 C21 P2 120.1(2) . . ?
C26 C21 C22 119.0(3) . . ?
C21 C26 C25 119.8(3) . . ?
C22 C23 C24 120.1(3) . . ?
C24 C25 C26 120.8(3) . . ?
C25 C24 C23 119.9(3) . . ?
Cl3 C33 Cl2 123.9(8) . . ?
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2023099'
loop_
_audit_author_name
_audit_author_address
'Jing-Lin Chen'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-08-13 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_audit_creation_date             2020-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H56 Cu2 F6 N6 P4, 2(Cl O4)'
_chemical_formula_sum            'C68 H56 Cl2 Cu2 F6 N6 O8 P4'
_chemical_formula_weight         1521.04
_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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0616(5)
_cell_length_b                   13.5475(5)
_cell_length_c                   19.3487(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.0960(10)
_cell_angle_gamma                90
_cell_volume                     3421.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9383
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.456
_cell_measurement_theta_min      2.982
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51467
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.982
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5839
_reflns_number_total             7846
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.057
_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)+(0.0732P)²+5.0491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1590
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3A), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9),
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
  C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
 C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.06213(3) 0.64618(3) -0.03996(2) 0.03340(13) Uani 1 1 d . . . . .
P1 P -0.16111(6) 0.51404(6) -0.06607(4) 0.02924(18) Uani 1 1 d . . . . .
P2 P 0.05701(6) 0.68980(6) 0.03976(4) 0.02912(18) Uani 1 1 d . . . . .
N1 N -0.1823(2) 0.7551(2) -0.03038(16) 0.0444(7) Uani 1 1 d . . . . .
N2 N -0.0613(2) 0.7197(2) -0.13614(14) 0.0406(6) Uani 1 1 d . . . . .
N3 N -0.0071(2) 0.7201(2) -0.19356(14) 0.0472(7) Uani 1 1 d . . . . .
H3 H 0.0387 0.6772 -0.2032 0.057 Uiso 1 1 calc R . . . .
C1 C -0.2148(3) 0.5481(3) -0.20454(18) 0.0466(8) Uani 1 1 d . . . . .
H1 H -0.1580 0.5097 -0.2139 0.056 Uiso 1 1 calc R . . . .
C2 C -0.3435(4) 0.8876(4) -0.0402(4) 0.0902(18) Uani 1 1 d . . . . .
H2 H -0.3988 0.9307 -0.0440 0.108 Uiso 1 1 calc R . . . .
C3 C -0.0633(5) 0.9440(4) 0.1148(3) 0.0838(16) Uani 1 1 d . . . . .
H3A H -0.0629 1.0105 0.1030 0.101 Uiso 1 1 calc R . . . .
C4 C -0.3654(4) 0.4236(4) 0.1104(3) 0.0748(14) Uani 1 1 d . . . . .
H4 H -0.4065 0.4065 0.1467 0.090 Uiso 1 1 calc R . . . .
C5 C -0.0344(4) 0.7975(3) -0.2341(2) 0.0624(11) Uani 1 1 d . . . . .
C6 C -0.3291(4) 0.8304(4) 0.0182(3) 0.0805(15) Uani 1 1 d . . . . .
H6 H -0.3725 0.8359 0.0550 0.097 Uiso 1 1 calc R . . . .
C7 C -0.1213(4) 0.9130(5) 0.1685(3) 0.0873(18) Uani 1 1 d . . . . .
H7 H -0.1605 0.9580 0.1923 0.105 Uiso 1 1 calc R . . . .
C8 C -0.3307(3) 0.6144(3) -0.1238(2) 0.0496(9) Uani 1 1 d . . . . .
H8 H -0.3524 0.6209 -0.0788 0.060 Uiso 1 1 calc R . . . .
C9 C -0.2680(4) 0.5958(3) -0.2581(2) 0.0642(12) Uani 1 1 d . . . . .
H9 H -0.2468 0.5891 -0.3033 0.077 Uiso 1 1 calc R . . . .
C10 C 0.0176(6) 0.8177(5) -0.2993(3) 0.098(2) Uani 1 1 d . . . . .
C11 C -0.1070(4) 0.8493(3) -0.2025(2) 0.0652(12) Uani 1 1 d . . . . .
H11 H -0.1393 0.9068 -0.2179 0.078 Uiso 1 1 calc R . . . .
C12 C -0.2754(4) 0.8805(3) -0.0930(3) 0.0746(14) Uani 1 1 d . . . . .
H12 H -0.2834 0.9196 -0.1323 0.089 Uiso 1 1 calc R . . . .
C13 C -0.3519(4) 0.6527(4) -0.2446(3) 0.0728(14) Uani 1 1 d . . . . .
H13 H -0.3873 0.6848 -0.2806 0.087 Uiso 1 1 calc R . . . .
C14 C 0.3336(4) 0.8638(4) -0.0340(3) 0.0823(16) Uani 1 1 d . . . . .
H14 H 0.3888 0.9000 -0.0495 0.099 Uiso 1 1 calc R . . . .
C15 C 0.2629(4) 0.8266(4) -0.0803(3) 0.0775(15) Uani 1 1 d . . . . .
H15 H 0.2704 0.8368 -0.1274 0.093 Uiso 1 1 calc R . . . .
C16 C 0.3240(4) 0.8482(4) 0.0355(3) 0.0744(14) Uani 1 1 d . . . . .
H16 H 0.3731 0.8728 0.0670 0.089 Uiso 1 1 calc R . . . .
C17 C -0.1212(4) 0.8156(4) 0.1866(3) 0.0732(14) Uani 1 1 d . . . . .
H17 H -0.1590 0.7945 0.2236 0.088 Uiso 1 1 calc R . . . .
C18 C -0.3983(3) 0.4044(4) 0.0436(3) 0.0669(12) Uani 1 1 d . . . . .
H18 H -0.4609 0.3733 0.0351 0.080 Uiso 1 1 calc R . . . .
C19 C -0.2736(4) 0.4674(4) 0.1237(2) 0.0690(13) Uani 1 1 d . . . . .
H19 H -0.2512 0.4791 0.1691 0.083 Uiso 1 1 calc R . . . .
C20 C -0.0060(4) 0.8785(3) 0.0784(2) 0.0614(11) Uani 1 1 d . . . . .
H20 H 0.0330 0.9007 0.0422 0.074 Uiso 1 1 calc R . . . .
C21 C -0.1949(3) 0.8140(3) -0.0861(2) 0.0505(9) Uani 1 1 d . . . . .
C22 C -0.3837(3) 0.6623(3) -0.1779(3) 0.0656(13) Uani 1 1 d . . . . .
H22 H -0.4406 0.7009 -0.1689 0.079 Uiso 1 1 calc R . . . .
C23 C -0.2480(3) 0.7643(3) 0.0204(2) 0.0577(10) Uani 1 1 d . . . . .
H23 H -0.2389 0.7244 0.0593 0.069 Uiso 1 1 calc R . . . .
C24 C 0.2410(3) 0.7958(3) 0.0586(2) 0.0553(10) Uani 1 1 d . . . . .
H24 H 0.2338 0.7860 0.1058 0.066 Uiso 1 1 calc R . . . .
C25 C -0.1236(3) 0.7974(3) -0.1408(2) 0.0454(8) Uani 1 1 d . . . . .
C26 C -0.0647(3) 0.7479(3) 0.14985(19) 0.0506(9) Uani 1 1 d . . . . .
H26 H -0.0662 0.6814 0.1618 0.061 Uiso 1 1 calc R . . . .
C27 C -0.3390(3) 0.4310(3) -0.0110(2) 0.0495(9) Uani 1 1 d . . . . .
H27 H -0.3617 0.4180 -0.0562 0.059 Uiso 1 1 calc R . . . .
C28 C -0.0064(3) 0.7788(3) 0.09561(17) 0.0395(7) Uani 1 1 d . . . . .
C29 C -0.2459(2) 0.5573(2) -0.13702(17) 0.0356(7) Uani 1 1 d . . . . .
C30 C 0.1686(3) 0.7579(2) 0.01182(18) 0.0385(7) Uani 1 1 d . . . . .
C31 C -0.2132(3) 0.4948(3) 0.06972(19) 0.0478(9) Uani 1 1 d . . . . .
H31 H -0.1505 0.5253 0.0791 0.057 Uiso 1 1 calc R . . . .
C32 C 0.1799(3) 0.7736(3) -0.0579(2) 0.0527(10) Uani 1 1 d . . . . .
H32 H 0.1317 0.7486 -0.0898 0.063 Uiso 1 1 calc R . . . .
C33 C 0.1117(2) 0.6012(2) 0.10250(15) 0.0334(6) Uani 1 1 d . . . . .
H33A H 0.0594 0.5844 0.1349 0.040 Uiso 1 1 calc R . . . .
H33B H 0.1671 0.6333 0.1285 0.040 Uiso 1 1 calc R . . . .
C34 C -0.2452(2) 0.4773(2) 0.00192(17) 0.0354(7) Uani 1 1 d . . . . .
Cl1 Cl -0.05565(12) 0.51497(11) 0.28647(7) 0.0820(4) Uani 1 1 d . . . . .
F1 F -0.0243(5) 0.7704(5) -0.3514(2) 0.181(2) Uani 1 1 d . . . . .
O1 O -0.0493(3) 0.4806(3) 0.2169(2) 0.0914(12) Uani 1 1 d . . . . .
F2 F 0.0004(6) 0.9076(4) -0.3196(3) 0.193(3) Uani 1 1 d . . . . .
O2 O -0.0011(10) 0.6015(6) 0.2906(4) 0.258(5) Uani 1 1 d . . . . .
F3 F 0.1102(4) 0.8007(7) -0.2982(3) 0.232(4) Uani 1 1 d . . . . .
O3 O -0.1484(5) 0.5445(11) 0.2949(5) 0.328(8) Uani 1 1 d . . . . .
O4 O -0.0075(12) 0.4640(7) 0.3331(4) 0.311(7) 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 P1 2.2547(9) . ?
Cu1 P2 2.2305(8) . ?
Cu1 N1 2.167(3) . ?
Cu1 N2 2.111(3) . ?
P1 C29 1.829(3) . ?
P1 C33 1.839(3) 3_565 ?
P1 C34 1.814(3) . ?
P2 C28 1.836(3) . ?
P2 C30 1.824(3) . ?
P2 C33 1.833(3) . ?
N1 C21 1.346(5) . ?
N1 C23 1.333(5) . ?
N2 N3 1.339(4) . ?
N2 C25 1.332(5) . ?
N3 C5 1.349(5) . ?
C1 C9 1.386(5) . ?
C1 C29 1.388(5) . ?
C2 C6 1.376(8) . ?
C2 C12 1.382(8) . ?
C3 C7 1.373(8) . ?
C3 C20 1.372(6) . ?
C4 C18 1.370(7) . ?
C4 C19 1.355(7) . ?
C5 C10 1.479(7) . ?
C5 C11 1.346(7) . ?
C6 C23 1.387(6) . ?
C7 C17 1.365(8) . ?
C8 C22 1.393(5) . ?
C8 C29 1.382(5) . ?
C9 C13 1.373(7) . ?
C10 F1 1.298(8) . ?
C10 F2 1.297(8) . ?
C10 F3 1.231(8) . ?
C11 C25 1.408(6) . ?
C12 C21 1.388(6) . ?
C13 C22 1.378(7) . ?
C14 C15 1.361(8) . ?
C14 C16 1.371(8) . ?
C15 C32 1.383(6) . ?
C16 C24 1.384(6) . ?
C17 C26 1.389(6) . ?
C18 C27 1.381(6) . ?
C19 C31 1.382(6) . ?
C20 C28 1.392(5) . ?
C21 C25 1.452(6) . ?
C24 C30 1.384(5) . ?
C26 C28 1.384(5) . ?
C27 C34 1.391(5) . ?
C30 C32 1.379(5) . ?
C31 C34 1.383(5) . ?
C33 P1 1.839(3) 3_565 ?
Cl1 O1 1.429(4) . ?
Cl1 O2 1.372(7) . ?
Cl1 O3 1.292(7) . ?
Cl1 O4 1.283(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 138.17(3) . . ?
N1 Cu1 P1 98.53(8) . . ?
N1 Cu1 P2 104.47(8) . . ?
N2 Cu1 P1 101.47(8) . . ?
N2 Cu1 P2 117.28(8) . . ?
N2 Cu1 N1 77.37(12) . . ?
C29 P1 Cu1 103.90(11) . . ?
C29 P1 C33 101.30(15) . 3_565 ?
C33 P1 Cu1 123.58(11) 3_565 . ?
C34 P1 Cu1 114.40(11) . . ?
C34 P1 C29 105.43(15) . . ?
C34 P1 C33 105.97(14) . 3_565 ?
C28 P2 Cu1 105.23(10) . . ?
C30 P2 Cu1 118.30(11) . . ?
C30 P2 C28 103.00(16) . . ?
C30 P2 C33 103.37(15) . . ?
C33 P2 Cu1 121.96(11) . . ?
C33 P2 C28 102.32(15) . . ?
C21 N1 Cu1 113.7(3) . . ?
C23 N1 Cu1 127.9(3) . . ?
C23 N1 C21 118.1(3) . . ?
N3 N2 Cu1 138.9(2) . . ?
C25 N2 Cu1 114.2(2) . . ?
C25 N2 N3 106.3(3) . . ?
N2 N3 C5 110.5(3) . . ?
C9 C1 C29 120.4(4) . . ?
C6 C2 C12 119.7(5) . . ?
C20 C3 C7 121.1(5) . . ?
C19 C4 C18 120.5(4) . . ?
N3 C5 C10 121.3(5) . . ?
C11 C5 N3 108.4(4) . . ?
C11 C5 C10 130.2(5) . . ?
C2 C6 C23 118.1(5) . . ?
C17 C7 C3 119.6(5) . . ?
C29 C8 C22 120.1(4) . . ?
C13 C9 C1 120.0(4) . . ?
F1 C10 C5 112.1(6) . . ?
F2 C10 C5 110.6(6) . . ?
F2 C10 F1 99.5(6) . . ?
F3 C10 C5 115.6(5) . . ?
F3 C10 F1 107.9(8) . . ?
F3 C10 F2 109.9(7) . . ?
C5 C11 C25 105.0(4) . . ?
C2 C12 C21 118.7(5) . . ?
C9 C13 C22 120.1(4) . . ?
C15 C14 C16 120.3(4) . . ?
C14 C15 C32 120.4(5) . . ?
C14 C16 C24 119.8(4) . . ?
C7 C17 C26 120.2(5) . . ?
C4 C18 C27 120.5(4) . . ?
C4 C19 C31 120.0(4) . . ?
C3 C20 C28 119.9(5) . . ?
N1 C21 C12 122.1(4) . . ?
N1 C21 C25 115.4(3) . . ?
C12 C21 C25 122.3(4) . . ?
C13 C22 C8 120.1(4) . . ?
N1 C23 C6 123.3(5) . . ?
C16 C24 C30 120.2(4) . . ?
N2 C25 C11 109.8(4) . . ?
N2 C25 C21 118.7(3) . . ?
C11 C25 C21 131.5(4) . . ?
C28 C26 C17 120.3(4) . . ?
C18 C27 C34 119.6(4) . . ?
C20 C28 P2 119.4(3) . . ?
C26 C28 P2 121.3(3) . . ?
C26 C28 C20 118.8(4) . . ?
C1 C29 P1 119.2(3) . . ?
C8 C29 P1 120.5(3) . . ?
C8 C29 C1 119.2(3) . . ?
C24 C30 P2 121.9(3) . . ?
C32 C30 P2 118.9(3) . . ?
C32 C30 C24 119.2(3) . . ?
C19 C31 C34 120.7(4) . . ?
C30 C32 C15 120.1(4) . . ?
P2 C33 P1 115.83(16) . 3_565 ?
C27 C34 P1 123.1(3) . . ?
C31 C34 P1 118.1(3) . . ?
C31 C34 C27 118.8(3) . . ?
O2 Cl1 O1 106.5(4) . . ?
O3 Cl1 O1 107.8(4) . . ?
O3 Cl1 O2 102.5(8) . . ?
O4 Cl1 O1 116.3(5) . . ?
O4 Cl1 O2 100.3(7) . . ?
O4 Cl1 O3 121.1(8) . . ?
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2023100'
loop_
_audit_author_name
_audit_author_address
'Jing-Lin Chen'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-08-13 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_audit_creation_date             2019-12-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H74 Cu2 N6 P4, 2(Cl O4), C6 H14'
_chemical_formula_sum            'C80 H88 Cl2 Cu2 N6 O8 P4'
_chemical_formula_weight         1583.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5675(9)
_cell_length_b                   17.0941(11)
_cell_length_c                   16.6948(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.593(2)
_cell_angle_gamma                90
_cell_volume                     3870.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58224
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         3.054
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6190
_reflns_number_total             8884
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8884
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.055
_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)+(0.0751P)²+3.7563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1574
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39-C38 = C40-C39 = C40-C41 = C42-C41 = C43-C42
 1.54 with sigma of 0.01
 C38-C40 = C39-C41 = C40-C42 = C41-C43
 2.52 with sigma of 0.01
3. Rigid bond restraints
 Cl1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C38, C39, C40, C41, C42, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C39(0.5) H39A(0.5)
 H39B(0.5) C40(0.5) H40A(0.5) H40B(0.5) C41(0.5) H41A(0.5) H41B(0.5) C42(0.5)
 H42A(0.5) H42B(0.5) C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B)
7.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3A), C4(H4), C7(H7), C14(H14), C15(H15), C16(H16),
  C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37)
7.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C38(H38A,H38B,
 H38C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61660(3) 0.56356(2) 0.42788(2) 0.03270(12) Uani 1 1 d . . . . .
P1 P 0.51111(6) 0.65643(5) 0.46606(4) 0.02958(18) Uani 1 1 d . . . . .
P2 P 0.33919(6) 0.55862(5) 0.53652(5) 0.03135(18) Uani 1 1 d . . . . .
N1 N 0.7586(2) 0.62134(16) 0.44102(17) 0.0398(6) Uani 1 1 d . . . . .
N2 N 0.6579(2) 0.57651(16) 0.30881(15) 0.0371(6) Uani 1 1 d . . . . .
N3 N 0.6180(2) 0.56687(16) 0.23468(16) 0.0401(6) Uani 1 1 d . . . . .
H3 H 0.5679 0.5374 0.2241 0.048 Uiso 1 1 calc R . . . .
C1 C 0.8108(3) 0.6390(2) 0.5073(2) 0.0514(9) Uani 1 1 d . . . . .
H1 H 0.7879 0.6217 0.5563 0.062 Uiso 1 1 calc R . . . .
C2 C 0.8972(3) 0.6816(3) 0.5068(3) 0.0641(12) Uani 1 1 d . . . . .
H2 H 0.9318 0.6925 0.5544 0.077 Uiso 1 1 calc R . . . .
C3 C 0.9305(3) 0.7072(3) 0.4355(3) 0.0763(14) Uani 1 1 d . . . . .
H3A H 0.9884 0.7362 0.4337 0.092 Uiso 1 1 calc R . . . .
C4 C 0.8780(3) 0.6898(3) 0.3658(3) 0.0663(12) Uani 1 1 d . . . . .
H4 H 0.9002 0.7069 0.3166 0.080 Uiso 1 1 calc R . . . .
C5 C 0.7922(3) 0.6466(2) 0.3699(2) 0.0421(8) Uani 1 1 d . . . . .
C6 C 0.7333(3) 0.6247(2) 0.2996(2) 0.0411(8) Uani 1 1 d . . . . .
C7 C 0.7402(3) 0.6469(2) 0.2194(2) 0.0568(11) Uani 1 1 d . . . . .
H7 H 0.7863 0.6806 0.1979 0.068 Uiso 1 1 calc R . . . .
C8 C 0.6653(3) 0.6087(2) 0.1787(2) 0.0487(9) Uani 1 1 d . . . . .
C9 C 0.6344(4) 0.6072(2) 0.0902(2) 0.0570(11) Uani 1 1 d . . . . .
C10 C 0.6781(6) 0.6793(3) 0.0503(3) 0.113(3) Uani 1 1 d . . . . .
H10A H 0.6555 0.7256 0.0765 0.170 Uiso 1 1 calc GR . . . .
H10B H 0.6576 0.6805 -0.0052 0.170 Uiso 1 1 calc GR . . . .
H10C H 0.7488 0.6769 0.0545 0.170 Uiso 1 1 calc GR . . . .
C11 C 0.6719(5) 0.5329(3) 0.0521(3) 0.0919(18) Uani 1 1 d . . . . .
H11A H 0.7426 0.5316 0.0565 0.138 Uiso 1 1 calc GR . . . .
H11B H 0.6515 0.5316 -0.0034 0.138 Uiso 1 1 calc GR . . . .
H11C H 0.6454 0.4883 0.0791 0.138 Uiso 1 1 calc GR . . . .
C12 C 0.5215(4) 0.6086(4) 0.0801(3) 0.0958(19) Uani 1 1 d . . . . .
H12A H 0.4946 0.5616 0.1021 0.144 Uiso 1 1 calc GR . . . .
H12B H 0.5036 0.6119 0.0242 0.144 Uiso 1 1 calc GR . . . .
H12C H 0.4958 0.6531 0.1076 0.144 Uiso 1 1 calc GR . . . .
C13 C 0.5886(2) 0.73560(19) 0.5061(2) 0.0373(7) Uani 1 1 d . . . . .
C14 C 0.6085(3) 0.7459(3) 0.5872(2) 0.0568(10) Uani 1 1 d . . . . .
H14 H 0.5769 0.7150 0.6244 0.068 Uiso 1 1 calc R . . . .
C15 C 0.6754(4) 0.8022(3) 0.6128(3) 0.0769(14) Uani 1 1 d . . . . .
H15 H 0.6879 0.8092 0.6674 0.092 Uiso 1 1 calc R . . . .
C16 C 0.7237(4) 0.8482(3) 0.5585(4) 0.0783(15) Uani 1 1 d . . . . .
H16 H 0.7682 0.8862 0.5762 0.094 Uiso 1 1 calc R . . . .
C17 C 0.7055(3) 0.8372(3) 0.4789(3) 0.0681(12) Uani 1 1 d . . . . .
H17 H 0.7387 0.8674 0.4420 0.082 Uiso 1 1 calc R . . . .
C18 C 0.6387(3) 0.7819(2) 0.4522(2) 0.0500(9) Uani 1 1 d . . . . .
H18 H 0.6268 0.7755 0.3974 0.060 Uiso 1 1 calc R . . . .
C19 C 0.4401(2) 0.70852(19) 0.38865(19) 0.0351(7) Uani 1 1 d . . . . .
C20 C 0.3950(3) 0.7794(2) 0.4050(3) 0.0542(10) Uani 1 1 d . . . . .
H20 H 0.4001 0.8002 0.4564 0.065 Uiso 1 1 calc R . . . .
C21 C 0.3426(4) 0.8195(3) 0.3461(3) 0.0737(14) Uani 1 1 d . . . . .
H21 H 0.3119 0.8666 0.3580 0.088 Uiso 1 1 calc R . . . .
C22 C 0.3362(4) 0.7897(3) 0.2702(3) 0.0813(16) Uani 1 1 d . . . . .
H22 H 0.3017 0.8170 0.2302 0.098 Uiso 1 1 calc R . . . .
C23 C 0.3801(4) 0.7201(4) 0.2525(3) 0.0779(15) Uani 1 1 d . . . . .
H23 H 0.3749 0.7000 0.2009 0.094 Uiso 1 1 calc R . . . .
C24 C 0.4325(3) 0.6795(3) 0.3118(2) 0.0539(10) Uani 1 1 d . . . . .
H24 H 0.4627 0.6324 0.2995 0.065 Uiso 1 1 calc R . . . .
C25 C 0.4227(3) 0.64322(19) 0.54616(19) 0.0364(7) Uani 1 1 d . . . . .
H25A H 0.3829 0.6902 0.5491 0.044 Uiso 1 1 calc R . . . .
H25B H 0.4595 0.6386 0.5966 0.044 Uiso 1 1 calc R . . . .
C26 C 0.2418(3) 0.5859(2) 0.6051(2) 0.0419(8) Uani 1 1 d . . . . .
C27 C 0.2648(4) 0.6238(3) 0.6759(2) 0.0622(11) Uani 1 1 d . . . . .
H27 H 0.3294 0.6398 0.6865 0.075 Uiso 1 1 calc R . . . .
C28 C 0.1941(5) 0.6384(4) 0.7312(3) 0.0950(19) Uani 1 1 d . . . . .
H28 H 0.2111 0.6648 0.7783 0.114 Uiso 1 1 calc R . . . .
C29 C 0.1006(5) 0.6151(4) 0.7180(4) 0.103(2) Uani 1 1 d . . . . .
H29 H 0.0531 0.6261 0.7555 0.124 Uiso 1 1 calc R . . . .
C30 C 0.0746(4) 0.5746(4) 0.6486(4) 0.0919(19) Uani 1 1 d . . . . .
H30 H 0.0103 0.5569 0.6402 0.110 Uiso 1 1 calc R . . . .
C31 C 0.1461(3) 0.5604(3) 0.5911(3) 0.0625(11) Uani 1 1 d . . . . .
H31 H 0.1292 0.5340 0.5440 0.075 Uiso 1 1 calc R . . . .
C32 C 0.2802(2) 0.5660(2) 0.43752(19) 0.0377(7) Uani 1 1 d . . . . .
C33 C 0.2128(3) 0.6236(2) 0.4169(2) 0.0537(10) Uani 1 1 d . . . . .
H33 H 0.1984 0.6627 0.4535 0.064 Uiso 1 1 calc R . . . .
C34 C 0.1662(4) 0.6233(3) 0.3415(3) 0.0757(14) Uani 1 1 d . . . . .
H34 H 0.1203 0.6617 0.3278 0.091 Uiso 1 1 calc R . . . .
C35 C 0.1884(4) 0.5658(4) 0.2873(3) 0.0852(17) Uani 1 1 d . . . . .
H35 H 0.1556 0.5646 0.2377 0.102 Uiso 1 1 calc R . . . .
C36 C 0.2587(4) 0.5102(3) 0.3057(3) 0.0747(14) Uani 1 1 d . . . . .
H36 H 0.2754 0.4729 0.2680 0.090 Uiso 1 1 calc R . . . .
C37 C 0.3043(3) 0.5103(2) 0.3809(2) 0.0516(9) Uani 1 1 d . . . . .
H37 H 0.3517 0.4726 0.3936 0.062 Uiso 1 1 calc R . . . .
Cl1 Cl 0.47131(10) 0.38083(8) 0.20157(7) 0.0756(4) Uani 1 1 d . U . . .
C38 C 0.5475(13) 1.0675(11) 0.3563(11) 0.182(8) Uani 0.5 1 d D U P A -1
H38A H 0.4973 1.0997 0.3317 0.273 Uiso 0.5 1 calc GR . P A -1
H38B H 0.5858 1.0435 0.3156 0.273 Uiso 0.5 1 calc GR . P A -1
H38C H 0.5897 1.0991 0.3902 0.273 Uiso 0.5 1 calc GR . P A -1
C39 C 0.4985(12) 1.0028(9) 0.4074(11) 0.164(7) Uani 0.5 1 d D U P A -1
H39A H 0.4273 1.0045 0.4006 0.197 Uiso 0.5 1 calc R . P A -1
H39B H 0.5214 0.9514 0.3920 0.197 Uiso 0.5 1 calc R . P A -1
C40 C 0.5300(15) 1.0212(11) 0.4952(11) 0.174(7) Uani 0.5 1 d D U P A -1
H40A H 0.6014 1.0223 0.5005 0.209 Uiso 0.5 1 calc R . P A -1
H40B H 0.5051 1.0721 0.5102 0.209 Uiso 0.5 1 calc R . P A -1
C41 C 0.4895(17) 0.9593(11) 0.5499(12) 0.184(7) Uani 0.5 1 d D U P A -1
H41A H 0.4295 0.9378 0.5258 0.221 Uiso 0.5 1 calc R . P A -1
H41B H 0.5370 0.9171 0.5558 0.221 Uiso 0.5 1 calc R . P A -1
C42 C 0.4678(18) 0.9919(12) 0.6308(15) 0.203(7) Uani 0.5 1 d D U P A -1
H42A H 0.3999 1.0096 0.6313 0.243 Uiso 0.5 1 calc R . P A -1
H42B H 0.5102 1.0364 0.6419 0.243 Uiso 0.5 1 calc R . P A -1
C43 C 0.485(2) 0.9286(17) 0.6963(12) 0.260(10) Uani 0.5 1 d D U P A -1
H43A H 0.5483 0.9365 0.7221 0.390 Uiso 0.5 1 calc GR . P A -1
H43B H 0.4826 0.8777 0.6722 0.390 Uiso 0.5 1 calc GR . P A -1
H43C H 0.4345 0.9326 0.7353 0.390 Uiso 0.5 1 calc GR . P A -1
O1 O 0.4816(3) 0.4372(3) 0.2624(3) 0.1150(16) Uani 1 1 d . . . . .
O2 O 0.5542(4) 0.3838(3) 0.1530(3) 0.147(2) Uani 1 1 d . . . . .
O3 O 0.4730(7) 0.3080(3) 0.2363(4) 0.212(4) Uani 1 1 d . . . . .
O4 O 0.3898(5) 0.3882(7) 0.1561(4) 0.249(4) 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 P1 2.2419(9) . ?
Cu1 P2 2.2485(9) 3_666 ?
Cu1 N1 2.171(3) . ?
Cu1 N2 2.092(3) . ?
P1 C13 1.829(3) . ?
P1 C19 1.822(3) . ?
P1 C25 1.835(3) . ?
P2 Cu1 2.2485(9) 3_666 ?
P2 C25 1.842(3) . ?
P2 C26 1.833(3) . ?
P2 C32 1.820(3) . ?
N1 C1 1.331(5) . ?
N1 C5 1.355(4) . ?
N2 N3 1.347(4) . ?
N2 C6 1.326(4) . ?
N3 H3 0.8600 . ?
N3 C8 1.354(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(7) . ?
C3 H3A 0.9300 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(5) . ?
C5 C6 1.450(5) . ?
C6 C7 1.398(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(6) . ?
C8 C9 1.524(5) . ?
C9 C10 1.528(6) . ?
C9 C11 1.516(6) . ?
C9 C12 1.537(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.383(5) . ?
C13 C18 1.391(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(5) . ?
C19 C24 1.376(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.366(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(5) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.376(6) . ?
C26 C31 1.384(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.342(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.404(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(5) . ?
C32 C37 1.387(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.373(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.375(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.384(6) . ?
C37 H37 0.9300 . ?
Cl1 O1 1.404(4) . ?
Cl1 O2 1.406(5) . ?
Cl1 O3 1.373(6) . ?
Cl1 O4 1.330(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C39 1.557(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.547(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.511(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.498(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.551(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 138.62(3) . 3_666 ?
N1 Cu1 P1 102.76(8) . . ?
N1 Cu1 P2 99.58(8) . 3_666 ?
N2 Cu1 P1 112.67(8) . . ?
N2 Cu1 P2 105.83(8) . 3_666 ?
N2 Cu1 N1 77.73(11) . . ?
C13 P1 Cu1 105.24(11) . . ?
C13 P1 C25 101.84(15) . . ?
C19 P1 Cu1 118.25(11) . . ?
C19 P1 C13 100.66(15) . . ?
C19 P1 C25 103.52(15) . . ?
C25 P1 Cu1 123.74(11) . . ?
C25 P2 Cu1 123.19(11) . 3_666 ?
C26 P2 Cu1 105.25(11) . 3_666 ?
C26 P2 C25 101.43(16) . . ?
C32 P2 Cu1 114.29(11) . 3_666 ?
C32 P2 C25 106.20(15) . . ?
C32 P2 C26 104.08(16) . . ?
C1 N1 Cu1 129.6(3) . . ?
C1 N1 C5 118.2(3) . . ?
C5 N1 Cu1 112.0(2) . . ?
N3 N2 Cu1 138.4(2) . . ?
C6 N2 Cu1 113.8(2) . . ?
C6 N2 N3 105.2(3) . . ?
N2 N3 H3 123.7 . . ?
N2 N3 C8 112.5(3) . . ?
C8 N3 H3 123.7 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(4) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3A 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 123.0(3) . . ?
N2 C6 C5 118.4(3) . . ?
N2 C6 C7 110.6(3) . . ?
C7 C6 C5 130.9(3) . . ?
C6 C7 H7 126.9 . . ?
C8 C7 C6 106.1(3) . . ?
C8 C7 H7 126.9 . . ?
N3 C8 C7 105.6(3) . . ?
N3 C8 C9 122.5(4) . . ?
C7 C8 C9 131.9(4) . . ?
C8 C9 C10 108.0(4) . . ?
C8 C9 C12 110.7(3) . . ?
C10 C9 C12 109.7(5) . . ?
C11 C9 C8 109.5(4) . . ?
C11 C9 C10 110.7(4) . . ?
C11 C9 C12 108.1(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 123.1(3) . . ?
C14 C13 C18 118.4(3) . . ?
C18 C13 P1 118.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 P1 121.0(3) . . ?
C24 C19 P1 120.6(3) . . ?
C24 C19 C20 118.4(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.5(4) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
P1 C25 P2 116.49(17) . . ?
P1 C25 H25A 108.2 . . ?
P1 C25 H25B 108.2 . . ?
P2 C25 H25A 108.2 . . ?
P2 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
C27 C26 P2 120.4(3) . . ?
C27 C26 C31 118.9(4) . . ?
C31 C26 P2 120.2(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.1(5) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(6) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 119.5(5) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 P2 123.1(3) . . ?
C33 C32 C37 119.1(3) . . ?
C37 C32 P2 117.7(3) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.5(4) . . ?
C37 C36 H36 120.3 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.7(4) . . ?
C36 C37 H37 119.6 . . ?
O1 Cl1 O2 109.1(3) . . ?
O3 Cl1 O1 108.4(4) . . ?
O3 Cl1 O2 105.8(4) . . ?
O4 Cl1 O1 114.3(5) . . ?
O4 Cl1 O2 109.4(5) . . ?
O4 Cl1 O3 109.4(6) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C38 C39 H39A 110.7 . . ?
C38 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C40 C39 C38 105.3(8) . . ?
C40 C39 H39A 110.7 . . ?
C40 C39 H39B 110.7 . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 C39 109.5(8) . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 C40 111.6(9) . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C41 C42 C43 110.4(9) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C13 C14 -98.2(3) . . . . ?
Cu1 P1 C13 C18 74.2(3) . . . . ?
Cu1 P1 C19 C20 -162.2(3) . . . . ?
Cu1 P1 C19 C24 15.9(3) . . . . ?
Cu1 P1 C25 P2 -54.5(2) . . . . ?
Cu1 P2 C25 P1 81.4(2) 3_666 . . . ?
Cu1 P2 C26 C27 91.7(3) 3_666 . . . ?
Cu1 P2 C26 C31 -80.4(3) 3_666 . . . ?
Cu1 P2 C32 C33 151.9(3) 3_666 . . . ?
Cu1 P2 C32 C37 -27.6(3) 3_666 . . . ?
Cu1 N1 C1 C2 -174.8(3) . . . . ?
Cu1 N1 C5 C4 175.4(3) . . . . ?
Cu1 N1 C5 C6 -5.4(4) . . . . ?
Cu1 N2 N3 C8 158.6(3) . . . . ?
Cu1 N2 C6 C5 14.8(4) . . . . ?
Cu1 N2 C6 C7 -164.2(3) . . . . ?
P1 C13 C14 C15 173.6(4) . . . . ?
P1 C13 C18 C17 -173.5(3) . . . . ?
P1 C19 C20 C21 178.9(3) . . . . ?
P1 C19 C24 C23 -178.6(4) . . . . ?
P2 C26 C27 C28 -174.1(4) . . . . ?
P2 C26 C31 C30 173.1(4) . . . . ?
P2 C32 C33 C34 -176.4(3) . . . . ?
P2 C32 C37 C36 176.9(3) . . . . ?
N1 C1 C2 C3 0.3(7) . . . . ?
N1 C5 C6 N2 -6.1(5) . . . . ?
N1 C5 C6 C7 172.6(4) . . . . ?
N2 N3 C8 C7 0.4(4) . . . . ?
N2 N3 C8 C9 179.6(3) . . . . ?
N2 C6 C7 C8 -0.8(5) . . . . ?
N3 N2 C6 C5 -179.9(3) . . . . ?
N3 N2 C6 C7 1.0(4) . . . . ?
N3 C8 C9 C10 161.0(5) . . . . ?
N3 C8 C9 C11 -78.3(5) . . . . ?
N3 C8 C9 C12 40.9(5) . . . . ?
C1 N1 C5 C4 -0.2(6) . . . . ?
C1 N1 C5 C6 179.0(3) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C3 C4 C5 N1 0.2(7) . . . . ?
C3 C4 C5 C6 -179.0(4) . . . . ?
C4 C5 C6 N2 173.1(4) . . . . ?
C4 C5 C6 C7 -8.1(7) . . . . ?
C5 N1 C1 C2 0.0(6) . . . . ?
C5 C6 C7 C8 -179.7(4) . . . . ?
C6 N2 N3 C8 -0.9(4) . . . . ?
C6 C7 C8 N3 0.2(4) . . . . ?
C6 C7 C8 C9 -178.9(4) . . . . ?
C7 C8 C9 C10 -19.9(7) . . . . ?
C7 C8 C9 C11 100.7(6) . . . . ?
C7 C8 C9 C12 -140.1(5) . . . . ?
C13 P1 C19 C20 -48.3(3) . . . . ?
C13 P1 C19 C24 129.7(3) . . . . ?
C13 P1 C25 P2 -172.06(19) . . . . ?
C13 C14 C15 C16 -0.7(8) . . . . ?
C14 C13 C18 C17 -0.7(6) . . . . ?
C14 C15 C16 C17 -0.5(8) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C16 C17 C18 C13 -0.4(7) . . . . ?
C18 C13 C14 C15 1.2(6) . . . . ?
C19 P1 C13 C14 138.4(3) . . . . ?
C19 P1 C13 C18 -49.2(3) . . . . ?
C19 P1 C25 P2 83.8(2) . . . . ?
C19 C20 C21 C22 -1.0(7) . . . . ?
C20 C19 C24 C23 -0.6(6) . . . . ?
C20 C21 C22 C23 0.8(8) . . . . ?
C21 C22 C23 C24 -0.6(8) . . . . ?
C22 C23 C24 C19 0.4(7) . . . . ?
C24 C19 C20 C21 0.8(6) . . . . ?
C25 P1 C13 C14 32.0(4) . . . . ?
C25 P1 C13 C18 -155.6(3) . . . . ?
C25 P1 C19 C20 56.8(3) . . . . ?
C25 P1 C19 C24 -125.2(3) . . . . ?
C25 P2 C26 C27 -37.7(3) . . . . ?
C25 P2 C26 C31 150.3(3) . . . . ?
C25 P2 C32 C33 -68.9(3) . . . . ?
C25 P2 C32 C37 111.6(3) . . . . ?
C26 P2 C25 P1 -161.68(19) . . . . ?
C26 P2 C32 C33 37.7(4) . . . . ?
C26 P2 C32 C37 -141.8(3) . . . . ?
C26 C27 C28 C29 0.9(9) . . . . ?
C27 C26 C31 C30 0.9(6) . . . . ?
C27 C28 C29 C30 1.1(10) . . . . ?
C28 C29 C30 C31 -2.1(10) . . . . ?
C29 C30 C31 C26 1.0(8) . . . . ?
C31 C26 C27 C28 -1.9(7) . . . . ?
C32 P2 C25 P1 -53.2(2) . . . . ?
C32 P2 C26 C27 -147.8(3) . . . . ?
C32 P2 C26 C31 40.1(3) . . . . ?
C32 C33 C34 C35 -0.7(7) . . . . ?
C33 C32 C37 C36 -2.7(6) . . . . ?
C33 C34 C35 C36 -2.3(8) . . . . ?
C34 C35 C36 C37 2.8(8) . . . . ?
C35 C36 C37 C32 -0.3(7) . . . . ?
C37 C32 C33 C34 3.1(6) . . . . ?
C38 C39 C40 C41 -177.6(13) . . . . ?
C39 C40 C41 C42 -149(2) . . . . ?
C40 C41 C42 C43 -148(2) . . . . ?

#===END
