# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_w
_database_code_depnum_ccdc_archive 'CCDC 2086889'
loop_
_audit_author_name
_audit_author_address
CCDC
;Fuzhou university
China
;
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2021-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H60 Cl5 Cu4 N4 O4 P4'
_chemical_formula_weight         1576.51

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'
Cu Cu 0.3201 1.2651 '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'

_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                   14.0903(5)
_cell_length_b                   14.7705(4)
_cell_length_c                   17.8312(7)
_cell_angle_alpha                72.082(3)
_cell_angle_beta                 84.734(3)
_cell_angle_gamma                88.356(3)
_cell_volume                     3516.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12239
_cell_measurement_theta_min      2.4050
_cell_measurement_theta_max      30.7600

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow-green
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1602
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91784
_exptl_absorpt_correction_T_max  1.00000
_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  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            25450
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11869
_reflns_number_gt                9673
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.3a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.3a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.3a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0793P)²+0.2635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    contr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11869
_refine_ls_number_parameters     820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_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 0.63810(3) 0.74636(3) 0.19405(3) 0.02004(13) Uani 1 1 d . . .
Cu2 Cu 0.45727(3) 0.81905(3) 0.20023(3) 0.01893(13) Uani 1 1 d . . .
Cu3 Cu 0.47376(3) 0.61236(3) 0.24813(3) 0.01838(12) Uani 1 1 d . . .
Cu4 Cu 0.54475(3) 0.69256(3) 0.34145(3) 0.01875(13) Uani 1 1 d . . .
Cl1 Cl 0.58306(6) 0.89216(6) 0.10077(5) 0.0214(2) Uani 1 1 d . . .
Cl01 Cl -0.13635(12) 0.02967(12) 0.44847(12) 0.0812(5) Uani 1 1 d . . .
Cl2 Cl 0.48277(7) 0.53276(6) 0.38715(5) 0.0227(2) Uani 1 1 d . . .
Cl02 Cl 0.07190(10) 0.24124(11) 0.44214(10) 0.0652(4) Uani 1 1 d . . .
Cl3 Cl -0.10184(8) 0.24525(8) 0.20146(8) 0.0452(3) Uani 1 1 d . . .
P1 P 0.67762(7) 0.64725(7) 0.12371(6) 0.0185(2) Uani 1 1 d . . .
P2 P 0.41839(7) 0.89735(6) 0.28856(6) 0.0165(2) Uani 1 1 d . . .
P3 P 0.32475(6) 0.63259(6) 0.21527(6) 0.0165(2) Uani 1 1 d . . .
P4 P 0.69160(7) 0.69591(7) 0.37515(6) 0.0186(2) Uani 1 1 d . . .
O1 O -0.1129(4) 0.1514(4) 0.2006(4) 0.129(2) Uani 1 1 d . . .
O2 O -0.1366(3) 0.3031(5) 0.1295(3) 0.114(2) Uani 1 1 d . . .
O3 O -0.0055(2) 0.2616(3) 0.2041(3) 0.0794(14) Uani 1 1 d . . .
O4 O -0.1564(3) 0.2569(3) 0.2711(2) 0.0621(10) Uani 1 1 d . . .
N00E N 0.4481(2) 0.7435(2) 0.41290(17) 0.0184(7) Uani 1 1 d . . .
N00F N 0.3658(2) 0.8071(2) 0.11755(18) 0.0197(7) Uani 1 1 d . . .
N00G N 0.5572(2) 0.5106(2) 0.21625(18) 0.0197(7) Uani 1 1 d . . .
N00H N 0.7438(2) 0.8135(2) 0.23140(18) 0.0209(7) Uani 1 1 d . . .
C00I C 0.4384(3) 0.6882(3) 0.4886(2) 0.0245(9) Uani 1 1 d . . .
H00A H 0.4787 0.6361 0.5041 0.029 Uiso 1 1 calc R . .
C00J C 0.3719(3) 0.7045(3) 0.5446(2) 0.0268(9) Uani 1 1 d . . .
H00B H 0.3672 0.6643 0.5964 0.032 Uiso 1 1 calc R . .
C00K C 0.3906(2) 0.8203(2) 0.3911(2) 0.0169(8) Uani 1 1 d . . .
C00L C 0.6394(3) 0.5229(3) 0.1688(2) 0.0190(8) Uani 1 1 d . . .
C00M C 0.3124(3) 0.9736(3) 0.2729(2) 0.0223(8) Uani 1 1 d . . .
C00N C 0.3205(3) 0.8407(3) 0.4442(2) 0.0250(9) Uani 1 1 d . . .
H00C H 0.2800 0.8926 0.4280 0.030 Uiso 1 1 calc R . .
C00P C 0.7734(3) 0.5985(3) 0.3740(2) 0.0221(8) Uani 1 1 d . . .
C00Q C 0.6178(3) 0.6835(3) 0.0318(2) 0.0213(8) Uani 1 1 d . . .
C00R C 0.3626(3) 0.8813(3) 0.0507(2) 0.0269(9) Uani 1 1 d . . .
H00D H 0.3971 0.9358 0.0462 0.032 Uiso 1 1 calc R . .
C00S C 0.5105(3) 0.9736(2) 0.3041(2) 0.0192(8) Uani 1 1 d . . .
C00T C 0.6426(3) 0.7706(3) -0.0231(2) 0.0306(10) Uani 1 1 d . . .
H00E H 0.6938 0.8044 -0.0159 0.037 Uiso 1 1 calc R . .
C00U C 0.7446(3) 0.5267(3) 0.3459(2) 0.0239(9) Uani 1 1 d . . .
H00F H 0.6822 0.5256 0.3332 0.029 Uiso 1 1 calc R . .
C00V C 0.3127(3) 0.7815(3) 0.5217(2) 0.0299(10) Uani 1 1 d . . .
H00G H 0.2672 0.7942 0.5584 0.036 Uiso 1 1 calc R . .
C00W C 0.6527(3) 1.0908(3) 0.3225(2) 0.0280(9) Uani 1 1 d . . .
H00H H 0.7008 1.1291 0.3287 0.034 Uiso 1 1 calc R . .
C00X C 0.1909(3) 0.3705(3) 0.1764(2) 0.0281(9) Uani 1 1 d . . .
H00I H 0.1657 0.3163 0.1697 0.034 Uiso 1 1 calc R . .
C00Y C 0.2665(3) 0.5322(2) 0.1981(2) 0.0180(8) Uani 1 1 d . . .
C00Z C 0.6908(3) 0.4459(3) 0.1571(2) 0.0267(9) Uani 1 1 d . . .
H00J H 0.7473 0.4557 0.1244 0.032 Uiso 1 1 calc R . .
C01A C 0.5156(4) 0.7567(4) -0.0995(3) 0.0437(12) Uani 1 1 d . . .
H01A H 0.4808 0.7814 -0.1432 0.052 Uiso 1 1 calc R . .
C01B C 0.5736(3) 0.3421(3) 0.2429(2) 0.0266(9) Uani 1 1 d . . .
H01B H 0.5495 0.2814 0.2686 0.032 Uiso 1 1 calc R . .
C01C C 0.3114(3) 0.8805(3) -0.0107(2) 0.0318(10) Uani 1 1 d . . .
H01C H 0.3106 0.9336 -0.0553 0.038 Uiso 1 1 calc R . .
C01D C 0.5918(4) 0.8076(3) -0.0886(3) 0.0413(12) Uani 1 1 d . . .
H01D H 0.6086 0.8662 -0.1251 0.050 Uiso 1 1 calc R . .
C01E C 0.5830(3) 1.0558(3) 0.3829(3) 0.0344(10) Uani 1 1 d . . .
H01E H 0.5827 1.0717 0.4295 0.041 Uiso 1 1 calc R . .
C01F C 0.5129(3) 0.9967(3) 0.3740(2) 0.0275(9) Uani 1 1 d . . .
H01F H 0.4666 0.9720 0.4155 0.033 Uiso 1 1 calc R . .
C01G C 0.2844(3) 0.3970(3) 0.1487(2) 0.0285(9) Uani 1 1 d . . .
H01G H 0.3218 0.3612 0.1226 0.034 Uiso 1 1 calc R . .
C01H C 0.8993(3) 0.4557(3) 0.3570(3) 0.0331(10) Uani 1 1 d . . .
H01H H 0.9412 0.4080 0.3513 0.040 Uiso 1 1 calc R . .
C01J C 0.2994(3) 1.0573(3) 0.2921(3) 0.0342(10) Uani 1 1 d . . .
H01I H 0.3482 1.0805 0.3128 0.041 Uiso 1 1 calc R . .
C01K C 0.5812(3) 1.0103(3) 0.2433(2) 0.0269(9) Uani 1 1 d . . .
H01J H 0.5814 0.9953 0.1963 0.032 Uiso 1 1 calc R . .
C01L C 0.2360(3) 0.6673(3) 0.2829(2) 0.0222(8) Uani 1 1 d . . .
C01M C 0.1352(3) 0.4251(3) 0.2139(2) 0.0283(9) Uani 1 1 d . . .
H01K H 0.0721 0.4082 0.2314 0.034 Uiso 1 1 calc R . .
C01N C 0.8664(3) 0.5962(3) 0.3949(3) 0.0319(10) Uani 1 1 d . . .
H01L H 0.8866 0.6428 0.4151 0.038 Uiso 1 1 calc R . .
C01O C 0.2636(3) 0.7229(3) 0.0620(2) 0.0281(9) Uani 1 1 d . . .
H01M H 0.2306 0.6675 0.0667 0.034 Uiso 1 1 calc R . .
C01P C 0.2480(3) 0.6361(3) 0.3632(2) 0.0304(10) Uani 1 1 d . . .
H01N H 0.3030 0.6033 0.3808 0.036 Uiso 1 1 calc R . .
C01Q C 0.6612(3) 0.8005(3) 0.4806(3) 0.0338(10) Uani 1 1 d . . .
H01O H 0.6470 0.8499 0.4362 0.041 Uiso 1 1 calc R . .
C01R C 0.2612(3) 0.8004(3) -0.0058(3) 0.0356(11) Uani 1 1 d . . .
H01P H 0.2263 0.7981 -0.0470 0.043 Uiso 1 1 calc R . .
C01S C 0.8362(3) 0.6188(3) 0.0231(3) 0.0351(10) Uani 1 1 d . . .
H01Q H 0.7927 0.6144 -0.0118 0.042 Uiso 1 1 calc R . .
C01T C 0.6495(3) 0.8137(3) 0.5532(3) 0.0402(11) Uani 1 1 d . . .
H01R H 0.6286 0.8722 0.5580 0.048 Uiso 1 1 calc R . .
C01U C 0.6514(3) 1.0690(3) 0.2524(3) 0.0328(10) Uani 1 1 d . . .
H01S H 0.6980 1.0939 0.2112 0.039 Uiso 1 1 calc R . .
C01V C 0.6687(3) 0.7398(4) 0.6202(3) 0.0401(12) Uani 1 1 d . . .
H01T H 0.6600 0.7480 0.6700 0.048 Uiso 1 1 calc R . .
C01W C 0.8692(3) 0.6414(3) 0.1450(2) 0.0293(9) Uani 1 1 d . . .
H01U H 0.8489 0.6539 0.1920 0.035 Uiso 1 1 calc R . .
C01X C 0.7004(3) 0.6548(3) 0.6120(3) 0.0394(11) Uani 1 1 d . . .
H01V H 0.7133 0.6054 0.6569 0.047 Uiso 1 1 calc R . .
C01Y C 0.4916(3) 0.6695(4) -0.0457(3) 0.0410(12) Uani 1 1 d . . .
H01W H 0.4408 0.6353 -0.0531 0.049 Uiso 1 1 calc R . .
C01Z C 0.2149(3) 1.1066(3) 0.2808(3) 0.0387(11) Uani 1 1 d . . .
H01X H 0.2075 1.1630 0.2935 0.046 Uiso 1 1 calc R . .
C02A C 0.9964(3) 0.6132(4) 0.0558(3) 0.0496(13) Uani 1 1 d . . .
H02A H 1.0611 0.6054 0.0435 0.060 Uiso 1 1 calc R . .
C02B C 0.0978(3) 0.7032(4) 0.3910(4) 0.0520(15) Uani 1 1 d . . .
H02B H 0.0513 0.7149 0.4274 0.062 Uiso 1 1 calc R . .
C02C C 0.9653(3) 0.6291(4) 0.1265(3) 0.0464(13) Uani 1 1 d . . .
H02C H 1.0091 0.6316 0.1617 0.056 Uiso 1 1 calc R . .
C02D C 0.0855(3) 0.7355(4) 0.3121(4) 0.0520(14) Uani 1 1 d . . .
H02D H 0.0310 0.7699 0.2950 0.062 Uiso 1 1 calc R . .
C02E C 0.1433(4) 1.0744(4) 0.2519(3) 0.0547(14) Uani 1 1 d . . .
H02E H 0.0863 1.1079 0.2446 0.066 Uiso 1 1 calc R . .
C02F C 0.2394(3) 0.9418(4) 0.2431(4) 0.0560(16) Uani 1 1 d . . .
H02F H 0.2466 0.8860 0.2293 0.067 Uiso 1 1 calc R . .
C02I C 0.1550(4) 0.9913(4) 0.2330(4) 0.075(2) Uani 1 1 d . . .
H02G H 0.1053 0.9681 0.2132 0.090 Uiso 1 1 calc R . .
C02J C -0.0377(5) 0.1624(6) 0.4692(5) 0.108(3) Uani 1 1 d . . .
H02H H -0.0371 0.1177 0.5221 0.129 Uiso 1 1 calc R . .
H02I H -0.0958 0.1997 0.4658 0.129 Uiso 1 1 calc R . .
C02K C -0.0283(6) 0.1170(7) 0.4132(4) 0.118(3) Uani 1 1 d . . .
H02J H 0.0318 0.0831 0.4140 0.141 Uiso 1 1 calc R . .
H02K H -0.0341 0.1607 0.3606 0.141 Uiso 1 1 calc R . .
C010 C 0.5260(3) 0.4213(3) 0.2526(2) 0.0236(8) Uani 1 1 d . . .
H01Y H 0.4699 0.4126 0.2858 0.028 Uiso 1 1 calc R . .
C011 C 0.5433(3) 0.6327(3) 0.0197(2) 0.0313(10) Uani 1 1 d . . .
H01Z H 0.5276 0.5735 0.0556 0.038 Uiso 1 1 calc R . .
C012 C 0.8083(3) 0.4563(3) 0.3366(2) 0.0292(10) Uani 1 1 d . . .
H02L H 0.7888 0.4096 0.3163 0.035 Uiso 1 1 calc R . .
C013 C 0.1729(3) 0.5045(3) 0.2257(2) 0.0229(9) Uani 1 1 d . . .
H02M H 0.1353 0.5397 0.2522 0.028 Uiso 1 1 calc R . .
C014 C 0.8033(3) 0.6352(3) 0.0938(2) 0.0245(9) Uani 1 1 d . . .
C015 C 0.3220(3) 0.4772(3) 0.1600(2) 0.0243(9) Uani 1 1 d . . .
H02N H 0.3850 0.4943 0.1420 0.029 Uiso 1 1 calc R . .
C016 C 0.7138(3) 0.6407(3) 0.5387(2) 0.0278(9) Uani 1 1 d . . .
H02O H 0.7357 0.5824 0.5344 0.033 Uiso 1 1 calc R . .
C017 C 0.3156(2) 0.7289(2) 0.1227(2) 0.0184(8) Uani 1 1 d . . .
C018 C 0.6570(3) 0.3544(3) 0.1945(3) 0.0293(10) Uani 1 1 d . . .
H02P H 0.6903 0.3022 0.1869 0.035 Uiso 1 1 calc R . .
C019 C 0.6944(3) 0.7139(3) 0.4717(2) 0.0222(8) Uani 1 1 d . . .
C020 C 0.7607(3) 0.7967(3) 0.3074(2) 0.0211(8) Uani 1 1 d . . .
C021 C 0.7937(3) 0.8826(3) 0.1759(3) 0.0299(9) Uani 1 1 d . . .
H02Q H 0.7838 0.8933 0.1231 0.036 Uiso 1 1 calc R . .
C022 C 0.9296(3) 0.5252(3) 0.3860(3) 0.0380(11) Uani 1 1 d . . .
H02R H 0.9918 0.5247 0.3996 0.046 Uiso 1 1 calc R . .
C023 C 0.8254(3) 0.8504(3) 0.3306(3) 0.0297(9) Uani 1 1 d . . .
H02S H 0.8358 0.8376 0.3836 0.036 Uiso 1 1 calc R . .
C024 C 0.1539(3) 0.7175(3) 0.2571(3) 0.0353(10) Uani 1 1 d . . .
H02T H 0.1449 0.7389 0.2035 0.042 Uiso 1 1 calc R . .
C026 C 0.8739(3) 0.9232(3) 0.2729(3) 0.0351(11) Uani 1 1 d . . .
H02U H 0.9161 0.9615 0.2867 0.042 Uiso 1 1 calc R . .
C027 C 0.1784(3) 0.6533(4) 0.4172(3) 0.0461(13) Uani 1 1 d . . .
H02V H 0.1862 0.6313 0.4711 0.055 Uiso 1 1 calc R . .
C028 C 0.8590(3) 0.9382(3) 0.1946(3) 0.0345(10) Uani 1 1 d . . .
H02W H 0.8925 0.9854 0.1549 0.041 Uiso 1 1 calc R . .
C029 C 0.9323(3) 0.6088(4) 0.0041(3) 0.0454(12) Uani 1 1 d . . .
H02X H 0.9533 0.5991 -0.0439 0.055 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 N00H 2.078(3) . ?
Cu1 P1 2.2318(10) . ?
Cu1 Cl1 2.4378(10) . ?
Cu1 Cu4 2.7222(6) . ?
Cu1 Cu2 2.7425(6) . ?
Cu1 Cu3 2.9814(6) . ?
Cu2 N00F 2.095(3) . ?
Cu2 P2 2.2459(10) . ?
Cu2 Cl1 2.4100(10) . ?
Cu2 Cu3 2.9147(6) . ?
Cu2 Cu4 2.9822(6) . ?
Cu3 N00G 2.066(3) . ?
Cu3 P3 2.2187(10) . ?
Cu3 Cl2 2.4082(10) . ?
Cu3 Cu4 2.5999(6) . ?
Cu4 N00E 2.063(3) . ?
Cu4 P4 2.2130(10) . ?
Cu4 Cl2 2.4088(10) . ?
Cl01 C02K 1.952(10) . ?
Cl02 C02J 1.896(9) . ?
Cl3 O3 1.393(4) . ?
Cl3 O1 1.405(5) . ?
Cl3 O2 1.425(5) . ?
Cl3 O4 1.453(4) . ?
P1 C014 1.822(4) . ?
P1 C00Q 1.836(4) . ?
P1 C00L 1.839(4) . ?
P2 C00M 1.834(4) . ?
P2 C00S 1.836(4) . ?
P2 C00K 1.845(4) . ?
P3 C017 1.830(4) . ?
P3 C01L 1.831(4) . ?
P3 C00Y 1.832(4) . ?
P4 C00P 1.822(4) . ?
P4 C019 1.824(4) . ?
P4 C020 1.839(4) . ?
N00E C00I 1.343(5) . ?
N00E C00K 1.353(5) . ?
N00F C017 1.346(5) . ?
N00F C00R 1.352(5) . ?
N00G C010 1.345(5) . ?
N00G C00L 1.352(5) . ?
N00H C020 1.343(5) . ?
N00H C021 1.344(5) . ?
C00I C00J 1.376(6) . ?
C00I H00A 0.9300 . ?
C00J C00V 1.370(6) . ?
C00J H00B 0.9300 . ?
C00K C00N 1.396(5) . ?
C00L C00Z 1.390(5) . ?
C00M C02F 1.358(6) . ?
C00M C01J 1.384(5) . ?
C00N C00V 1.386(6) . ?
C00N H00C 0.9300 . ?
C00P C00U 1.388(5) . ?
C00P C01N 1.392(5) . ?
C00Q C011 1.377(5) . ?
C00Q C00T 1.387(6) . ?
C00R C01C 1.370(6) . ?
C00R H00D 0.9300 . ?
C00S C01K 1.390(5) . ?
C00S C01F 1.393(5) . ?
C00T C01D 1.382(6) . ?
C00T H00E 0.9300 . ?
C00U C012 1.393(5) . ?
C00U H00F 0.9300 . ?
C00V H00G 0.9300 . ?
C00W C01E 1.373(6) . ?
C00W C01U 1.385(6) . ?
C00W H00H 0.9300 . ?
C00X C01M 1.383(6) . ?
C00X C01G 1.387(6) . ?
C00X H00I 0.9300 . ?
C00Y C013 1.393(5) . ?
C00Y C015 1.393(5) . ?
C00Z C018 1.386(6) . ?
C00Z H00J 0.9300 . ?
C01A C01Y 1.378(7) . ?
C01A C01D 1.390(7) . ?
C01A H01A 0.9300 . ?
C01B C018 1.375(6) . ?
C01B C010 1.382(5) . ?
C01B H01B 0.9300 . ?
C01C C01R 1.371(6) . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01E C01F 1.389(5) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G C015 1.388(5) . ?
C01G H01G 0.9300 . ?
C01H C012 1.363(6) . ?
C01H C022 1.376(6) . ?
C01H H01H 0.9300 . ?
C01J C01Z 1.375(6) . ?
C01J H01I 0.9300 . ?
C01K C01U 1.387(5) . ?
C01K H01J 0.9300 . ?
C01L C01P 1.386(6) . ?
C01L C024 1.392(6) . ?
C01M C013 1.381(5) . ?
C01M H01K 0.9300 . ?
C01N C022 1.394(6) . ?
C01N H01L 0.9300 . ?
C01O C01R 1.388(6) . ?
C01O C017 1.388(5) . ?
C01O H01M 0.9300 . ?
C01P C027 1.385(6) . ?
C01P H01N 0.9300 . ?
C01Q C01T 1.364(6) . ?
C01Q C019 1.398(6) . ?
C01Q H01O 0.9300 . ?
C01R H01P 0.9300 . ?
C01S C029 1.380(6) . ?
C01S C014 1.392(6) . ?
C01S H01Q 0.9300 . ?
C01T C01V 1.390(7) . ?
C01T H01R 0.9300 . ?
C01U H01S 0.9300 . ?
C01V C01X 1.364(7) . ?
C01V H01T 0.9300 . ?
C01W C02C 1.384(6) . ?
C01W C014 1.384(5) . ?
C01W H01U 0.9300 . ?
C01X C016 1.382(6) . ?
C01X H01V 0.9300 . ?
C01Y C011 1.390(6) . ?
C01Y H01W 0.9300 . ?
C01Z C02E 1.336(7) . ?
C01Z H01X 0.9300 . ?
C02A C029 1.365(7) . ?
C02A C02C 1.382(7) . ?
C02A H02A 0.9300 . ?
C02B C02D 1.366(8) . ?
C02B C027 1.373(8) . ?
C02B H02B 0.9300 . ?
C02C H02C 0.9300 . ?
C02D C024 1.390(6) . ?
C02D H02D 0.9300 . ?
C02E C02I 1.370(7) . ?
C02E H02E 0.9300 . ?
C02F C02I 1.375(7) . ?
C02F H02F 0.9300 . ?
C02I H02G 0.9300 . ?
C02J C02K 1.360(10) . ?
C02J H02H 0.9700 . ?
C02J H02I 0.9700 . ?
C02K H02J 0.9700 . ?
C02K H02K 0.9700 . ?
C010 H01Y 0.9300 . ?
C011 H01Z 0.9300 . ?
C012 H02L 0.9300 . ?
C013 H02M 0.9300 . ?
C015 H02N 0.9300 . ?
C016 C019 1.386(5) . ?
C016 H02O 0.9300 . ?
C018 H02P 0.9300 . ?
C020 C023 1.395(5) . ?
C021 C028 1.377(6) . ?
C021 H02Q 0.9300 . ?
C022 H02R 0.9300 . ?
C023 C026 1.383(6) . ?
C023 H02S 0.9300 . ?
C024 H02T 0.9300 . ?
C026 C028 1.380(6) . ?
C026 H02U 0.9300 . ?
C027 H02V 0.9300 . ?
C028 H02W 0.9300 . ?
C029 H02X 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
N00H Cu1 P1 120.06(9) . . ?
N00H Cu1 Cl1 94.52(9) . . ?
P1 Cu1 Cl1 106.10(4) . . ?
N00H Cu1 Cu4 91.53(9) . . ?
P1 Cu1 Cu4 124.20(3) . . ?
Cl1 Cu1 Cu4 116.54(3) . . ?
N00H Cu1 Cu2 116.83(9) . . ?
P1 Cu1 Cu2 121.19(3) . . ?
Cl1 Cu1 Cu2 55.07(2) . . ?
Cu4 Cu1 Cu2 66.146(17) . . ?
N00H Cu1 Cu3 144.46(9) . . ?
P1 Cu1 Cu3 80.40(3) . . ?
Cl1 Cu1 Cu3 107.89(3) . . ?
Cu4 Cu1 Cu3 54.007(15) . . ?
Cu2 Cu1 Cu3 61.054(15) . . ?
N00F Cu2 P2 123.30(9) . . ?
N00F Cu2 Cl1 93.78(9) . . ?
P2 Cu2 Cl1 114.40(4) . . ?
N00F Cu2 Cu1 118.53(9) . . ?
P2 Cu2 Cu1 118.04(3) . . ?
Cl1 Cu2 Cu1 56.03(2) . . ?
N00F Cu2 Cu3 87.20(8) . . ?
P2 Cu2 Cu3 121.72(3) . . ?
Cl1 Cu2 Cu3 110.82(3) . . ?
Cu1 Cu2 Cu3 63.521(16) . . ?
N00F Cu2 Cu4 138.27(8) . . ?
P2 Cu2 Cu4 79.31(3) . . ?
Cl1 Cu2 Cu4 108.59(3) . . ?
Cu1 Cu2 Cu4 56.599(15) . . ?
Cu3 Cu2 Cu4 52.308(14) . . ?
N00G Cu3 P3 118.97(9) . . ?
N00G Cu3 Cl2 92.51(9) . . ?
P3 Cu3 Cl2 112.48(4) . . ?
N00G Cu3 Cu4 116.57(8) . . ?
P3 Cu3 Cu4 123.92(3) . . ?
Cl2 Cu3 Cu4 57.34(2) . . ?
N00G Cu3 Cu2 138.11(9) . . ?
P3 Cu3 Cu2 78.74(3) . . ?
Cl2 Cu3 Cu2 116.60(3) . . ?
Cu4 Cu3 Cu2 65.181(16) . . ?
N00G Cu3 Cu1 88.71(8) . . ?
P3 Cu3 Cu1 129.29(3) . . ?
Cl2 Cu3 Cu1 107.18(3) . . ?
Cu4 Cu3 Cu1 57.900(15) . . ?
Cu2 Cu3 Cu1 55.425(15) . . ?
N00E Cu4 P4 111.15(9) . . ?
N00E Cu4 Cl2 94.79(8) . . ?
P4 Cu4 Cl2 110.80(4) . . ?
N00E Cu4 Cu3 116.38(8) . . ?
P4 Cu4 Cu3 131.54(3) . . ?
Cl2 Cu4 Cu3 57.32(2) . . ?
N00E Cu4 Cu1 140.93(8) . . ?
P4 Cu4 Cu1 81.30(3) . . ?
Cl2 Cu4 Cu1 115.84(3) . . ?
Cu3 Cu4 Cu1 68.092(17) . . ?
N00E Cu4 Cu2 89.11(8) . . ?
P4 Cu4 Cu2 128.42(3) . . ?
Cl2 Cu4 Cu2 114.18(3) . . ?
Cu3 Cu4 Cu2 62.511(16) . . ?
Cu1 Cu4 Cu2 57.255(16) . . ?
Cu2 Cl1 Cu1 68.90(3) . . ?
Cu3 Cl2 Cu4 65.33(3) . . ?
O3 Cl3 O1 108.6(3) . . ?
O3 Cl3 O2 111.7(3) . . ?
O1 Cl3 O2 104.8(4) . . ?
O3 Cl3 O4 110.1(3) . . ?
O1 Cl3 O4 108.7(3) . . ?
O2 Cl3 O4 112.7(2) . . ?
C014 P1 C00Q 105.76(17) . . ?
C014 P1 C00L 102.62(17) . . ?
C00Q P1 C00L 102.56(17) . . ?
C014 P1 Cu1 118.09(13) . . ?
C00Q P1 Cu1 109.82(12) . . ?
C00L P1 Cu1 116.40(12) . . ?
C00M P2 C00S 104.19(17) . . ?
C00M P2 C00K 101.61(17) . . ?
C00S P2 C00K 100.11(16) . . ?
C00M P2 Cu2 116.81(13) . . ?
C00S P2 Cu2 116.98(12) . . ?
C00K P2 Cu2 114.72(12) . . ?
C017 P3 C01L 102.24(17) . . ?
C017 P3 C00Y 103.47(16) . . ?
C01L P3 C00Y 102.33(16) . . ?
C017 P3 Cu3 111.57(12) . . ?
C01L P3 Cu3 117.64(13) . . ?
C00Y P3 Cu3 117.58(12) . . ?
C00P P4 C019 106.54(17) . . ?
C00P P4 C020 100.16(17) . . ?
C019 P4 C020 103.75(17) . . ?
C00P P4 Cu4 119.93(12) . . ?
C019 P4 Cu4 112.55(12) . . ?
C020 P4 Cu4 112.12(12) . . ?
C00I N00E C00K 118.0(3) . . ?
C00I N00E Cu4 114.1(3) . . ?
C00K N00E Cu4 127.7(2) . . ?
C017 N00F C00R 117.3(3) . . ?
C017 N00F Cu2 125.3(2) . . ?
C00R N00F Cu2 117.2(2) . . ?
C010 N00G C00L 118.3(3) . . ?
C010 N00G Cu3 113.2(3) . . ?
C00L N00G Cu3 128.4(2) . . ?
C020 N00H C021 118.4(3) . . ?
C020 N00H Cu1 124.2(2) . . ?
C021 N00H Cu1 117.3(3) . . ?
N00E C00I C00J 123.5(4) . . ?
N00E C00I H00A 118.2 . . ?
C00J C00I H00A 118.2 . . ?
C00V C00J C00I 118.2(4) . . ?
C00V C00J H00B 120.9 . . ?
C00I C00J H00B 120.9 . . ?
N00E C00K C00N 121.7(3) . . ?
N00E C00K P2 114.1(3) . . ?
C00N C00K P2 124.1(3) . . ?
N00G C00L C00Z 121.5(3) . . ?
N00G C00L P1 115.0(3) . . ?
C00Z C00L P1 123.5(3) . . ?
C02F C00M C01J 118.0(4) . . ?
C02F C00M P2 116.2(3) . . ?
C01J C00M P2 125.7(3) . . ?
C00V C00N C00K 118.3(4) . . ?
C00V C00N H00C 120.9 . . ?
C00K C00N H00C 120.9 . . ?
C00U C00P C01N 118.2(4) . . ?
C00U C00P P4 119.0(3) . . ?
C01N C00P P4 122.6(3) . . ?
C011 C00Q C00T 119.4(4) . . ?
C011 C00Q P1 122.4(3) . . ?
C00T C00Q P1 117.8(3) . . ?
N00F C00R C01C 123.4(4) . . ?
N00F C00R H00D 118.3 . . ?
C01C C00R H00D 118.3 . . ?
C01K C00S C01F 118.3(3) . . ?
C01K C00S P2 118.6(3) . . ?
C01F C00S P2 123.1(3) . . ?
C01D C00T C00Q 120.6(4) . . ?
C01D C00T H00E 119.7 . . ?
C00Q C00T H00E 119.7 . . ?
C00P C00U C012 120.7(4) . . ?
C00P C00U H00F 119.7 . . ?
C012 C00U H00F 119.7 . . ?
C00J C00V C00N 120.2(4) . . ?
C00J C00V H00G 119.9 . . ?
C00N C00V H00G 119.9 . . ?
C01E C00W C01U 120.0(4) . . ?
C01E C00W H00H 120.0 . . ?
C01U C00W H00H 120.0 . . ?
C01M C00X C01G 119.7(4) . . ?
C01M C00X H00I 120.1 . . ?
C01G C00X H00I 120.1 . . ?
C013 C00Y C015 118.6(3) . . ?
C013 C00Y P3 123.8(3) . . ?
C015 C00Y P3 117.4(3) . . ?
C018 C00Z C00L 119.4(4) . . ?
C018 C00Z H00J 120.3 . . ?
C00L C00Z H00J 120.3 . . ?
C01Y C01A C01D 120.0(4) . . ?
C01Y C01A H01A 120.0 . . ?
C01D C01A H01A 120.0 . . ?
C018 C01B C010 118.9(4) . . ?
C018 C01B H01B 120.5 . . ?
C010 C01B H01B 120.5 . . ?
C00R C01C C01R 119.2(4) . . ?
C00R C01C H01C 120.4 . . ?
C01R C01C H01C 120.4 . . ?
C00T C01D C01A 119.6(4) . . ?
C00T C01D H01D 120.2 . . ?
C01A C01D H01D 120.2 . . ?
C00W C01E C01F 119.6(4) . . ?
C00W C01E H01E 120.2 . . ?
C01F C01E H01E 120.2 . . ?
C01E C01F C00S 121.3(4) . . ?
C01E C01F H01F 119.4 . . ?
C00S C01F H01F 119.4 . . ?
C00X C01G C015 119.8(4) . . ?
C00X C01G H01G 120.1 . . ?
C015 C01G H01G 120.1 . . ?
C012 C01H C022 120.5(4) . . ?
C012 C01H H01H 119.8 . . ?
C022 C01H H01H 119.8 . . ?
C01Z C01J C00M 120.6(4) . . ?
C01Z C01J H01I 119.7 . . ?
C00M C01J H01I 119.7 . . ?
C01U C01K C00S 120.4(4) . . ?
C01U C01K H01J 119.8 . . ?
C00S C01K H01J 119.8 . . ?
C01P C01L C024 119.3(4) . . ?
C01P C01L P3 118.4(3) . . ?
C024 C01L P3 122.1(3) . . ?
C013 C01M C00X 120.4(4) . . ?
C013 C01M H01K 119.8 . . ?
C00X C01M H01K 119.8 . . ?
C00P C01N C022 120.8(4) . . ?
C00P C01N H01L 119.6 . . ?
C022 C01N H01L 119.6 . . ?
C01R C01O C017 119.4(4) . . ?
C01R C01O H01M 120.3 . . ?
C017 C01O H01M 120.3 . . ?
C027 C01P C01L 120.4(4) . . ?
C027 C01P H01N 119.8 . . ?
C01L C01P H01N 119.8 . . ?
C01T C01Q C019 121.2(4) . . ?
C01T C01Q H01O 119.4 . . ?
C019 C01Q H01O 119.4 . . ?
C01C C01R C01O 118.6(4) . . ?
C01C C01R H01P 120.7 . . ?
C01O C01R H01P 120.7 . . ?
C029 C01S C014 121.1(4) . . ?
C029 C01S H01Q 119.5 . . ?
C014 C01S H01Q 119.5 . . ?
C01Q C01T C01V 119.9(4) . . ?
C01Q C01T H01R 120.1 . . ?
C01V C01T H01R 120.1 . . ?
C00W C01U C01K 120.4(4) . . ?
C00W C01U H01S 119.8 . . ?
C01K C01U H01S 119.8 . . ?
C01X C01V C01T 119.3(4) . . ?
C01X C01V H01T 120.3 . . ?
C01T C01V H01T 120.3 . . ?
C02C C01W C014 120.1(4) . . ?
C02C C01W H01U 119.9 . . ?
C014 C01W H01U 119.9 . . ?
C01V C01X C016 121.5(4) . . ?
C01V C01X H01V 119.3 . . ?
C016 C01X H01V 119.3 . . ?
C01A C01Y C011 120.0(4) . . ?
C01A C01Y H01W 120.0 . . ?
C011 C01Y H01W 120.0 . . ?
C02E C01Z C01J 120.9(4) . . ?
C02E C01Z H01X 119.6 . . ?
C01J C01Z H01X 119.6 . . ?
C029 C02A C02C 120.1(4) . . ?
C029 C02A H02A 119.9 . . ?
C02C C02A H02A 119.9 . . ?
C02D C02B C027 120.6(4) . . ?
C02D C02B H02B 119.7 . . ?
C027 C02B H02B 119.7 . . ?
C02A C02C C01W 120.4(4) . . ?
C02A C02C H02C 119.8 . . ?
C01W C02C H02C 119.8 . . ?
C02B C02D C024 120.4(5) . . ?
C02B C02D H02D 119.8 . . ?
C024 C02D H02D 119.8 . . ?
C01Z C02E C02I 119.2(4) . . ?
C01Z C02E H02E 120.4 . . ?
C02I C02E H02E 120.4 . . ?
C00M C02F C02I 120.6(5) . . ?
C00M C02F H02F 119.7 . . ?
C02I C02F H02F 119.7 . . ?
C02E C02I C02F 120.7(5) . . ?
C02E C02I H02G 119.7 . . ?
C02F C02I H02G 119.7 . . ?
C02K C02J Cl02 101.8(7) . . ?
C02K C02J H02H 111.4 . . ?
Cl02 C02J H02H 111.4 . . ?
C02K C02J H02I 111.4 . . ?
Cl02 C02J H02I 111.4 . . ?
H02H C02J H02I 109.3 . . ?
C02J C02K Cl01 100.3(6) . . ?
C02J C02K H02J 111.7 . . ?
Cl01 C02K H02J 111.7 . . ?
C02J C02K H02K 111.7 . . ?
Cl01 C02K H02K 111.7 . . ?
H02J C02K H02K 109.5 . . ?
N00G C010 C01B 122.9(4) . . ?
N00G C010 H01Y 118.6 . . ?
C01B C010 H01Y 118.6 . . ?
C00Q C011 C01Y 120.4(4) . . ?
C00Q C011 H01Z 119.8 . . ?
C01Y C011 H01Z 119.8 . . ?
C01H C012 C00U 120.2(4) . . ?
C01H C012 H02L 119.9 . . ?
C00U C012 H02L 119.9 . . ?
C01M C013 C00Y 120.6(4) . . ?
C01M C013 H02M 119.7 . . ?
C00Y C013 H02M 119.7 . . ?
C01W C014 C01S 118.5(4) . . ?
C01W C014 P1 117.9(3) . . ?
C01S C014 P1 123.6(3) . . ?
C01G C015 C00Y 120.7(4) . . ?
C01G C015 H02N 119.6 . . ?
C00Y C015 H02N 119.6 . . ?
C01X C016 C019 119.6(4) . . ?
C01X C016 H02O 120.2 . . ?
C019 C016 H02O 120.2 . . ?
N00F C017 C01O 122.1(3) . . ?
N00F C017 P3 113.9(3) . . ?
C01O C017 P3 124.0(3) . . ?
C01B C018 C00Z 119.0(4) . . ?
C01B C018 H02P 120.5 . . ?
C00Z C018 H02P 120.5 . . ?
C016 C019 C01Q 118.5(4) . . ?
C016 C019 P4 122.4(3) . . ?
C01Q C019 P4 118.3(3) . . ?
N00H C020 C023 122.2(3) . . ?
N00H C020 P4 113.0(3) . . ?
C023 C020 P4 124.7(3) . . ?
N00H C021 C028 122.4(4) . . ?
N00H C021 H02Q 118.8 . . ?
C028 C021 H02Q 118.8 . . ?
C01H C022 C01N 119.6(4) . . ?
C01H C022 H02R 120.2 . . ?
C01N C022 H02R 120.2 . . ?
C026 C023 C020 118.6(4) . . ?
C026 C023 H02S 120.7 . . ?
C020 C023 H02S 120.7 . . ?
C02D C024 C01L 119.5(5) . . ?
C02D C024 H02T 120.2 . . ?
C01L C024 H02T 120.2 . . ?
C028 C026 C023 119.1(4) . . ?
C028 C026 H02U 120.5 . . ?
C023 C026 H02U 120.5 . . ?
C02B C027 C01P 119.8(5) . . ?
C02B C027 H02V 120.1 . . ?
C01P C027 H02V 120.1 . . ?
C021 C028 C026 119.3(4) . . ?
C021 C028 H02W 120.4 . . ?
C026 C028 H02W 120.4 . . ?
C02A C029 C01S 119.8(5) . . ?
C02A C029 H02X 120.1 . . ?
C01S C029 H02X 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.205
####################################################################### 
# 
# 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_w_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2086888'
loop_
_audit_author_name
_audit_author_address
'Qiaohua Wei'
;Fuzhou university
China
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2021-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H60 Cl6 Cu3 N4 O9 P4'
_chemical_formula_weight         1640.43

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   49.294(3)
_cell_length_b                   12.7809(6)
_cell_length_c                   23.0005(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.205(4)
_cell_angle_gamma                90.00
_cell_volume                     14342.4(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14026
_cell_measurement_theta_min      0.65284
_cell_measurement_theta_max      1.00000

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6680
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            49995
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12613
_reflns_number_gt                9589
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.3a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.3a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.3a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1516P)²+84.9761P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    contr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12613
_refine_ls_number_parameters     874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2396
_refine_ls_wR_factor_gt          0.2201
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Cu3 Cu 0.361932(14) 0.54403(6) 0.20737(3) 0.0243(2) Uani 1 1 d . . .
Cu2 Cu 0.380796(14) 0.40989(6) 0.29459(3) 0.0240(2) Uani 1 1 d . . .
Cu1 Cu 0.415190(17) 0.47435(6) 0.21906(3) 0.0335(2) Uani 1 1 d . . .
Cl1 Cl 0.50993(3) -0.04591(12) 0.13069(7) 0.0308(4) Uani 1 1 d . . .
P4 P 0.37937(3) 0.61533(12) 0.13057(7) 0.0237(3) Uani 1 1 d . . .
P3 P 0.42350(3) 0.35944(13) 0.33345(7) 0.0251(4) Uani 1 1 d . . .
P2 P 0.34681(3) 0.64352(12) 0.27870(7) 0.0266(4) Uani 1 1 d . . .
P1 P 0.34899(3) 0.29501(13) 0.25083(7) 0.0285(4) Uani 1 1 d . . .
Cl2 Cl 0.29819(4) 0.83335(15) 0.46342(10) 0.0546(5) Uani 1 1 d . . .
Cl0A Cl 0.52726(5) -0.2793(2) -0.03187(10) 0.0731(7) Uani 1 1 d . . .
Cl0B Cl 0.57064(5) -0.1247(2) -0.03525(12) 0.0738(7) Uani 1 1 d . . .
N2 N 0.35920(10) 0.4824(4) 0.3559(2) 0.0279(11) Uani 1 1 d . . .
N1 N 0.32757(10) 0.4511(4) 0.1777(2) 0.0297(12) Uani 1 1 d . . .
N4 N 0.42968(10) 0.6124(4) 0.1926(2) 0.0312(12) Uani 1 1 d . . .
N3 N 0.43499(11) 0.3386(4) 0.2245(2) 0.0337(13) Uani 1 1 d . . .
C00I C 0.43027(12) 0.2779(5) 0.3992(3) 0.0259(13) Uani 1 1 d . . .
C00J C 0.44848(13) 0.4662(5) 0.3472(3) 0.0294(14) Uani 1 1 d . . .
C00K C 0.38901(13) 0.5237(5) 0.0758(3) 0.0279(14) Uani 1 1 d . . .
C00L C 0.36031(12) 0.7206(5) 0.0893(3) 0.0249(13) Uani 1 1 d . . .
O00M O 0.28216(13) 0.9240(5) 0.4710(3) 0.0685(17) Uani 1 1 d . . .
C00N C 0.41280(12) 0.6755(5) 0.1567(2) 0.0255(13) Uani 1 1 d . . .
C00O C 0.40961(14) 0.5439(5) 0.0431(3) 0.0345(15) Uani 1 1 d . . .
H00B H 0.4198 0.6070 0.0488 0.041 Uiso 1 1 calc R . .
C00P C 0.36514(13) 0.7555(5) 0.0340(3) 0.0327(14) Uani 1 1 d . . .
H00C H 0.3791 0.7235 0.0156 0.039 Uiso 1 1 calc R . .
C00Q C 0.41151(14) 0.1986(5) 0.4067(3) 0.0330(15) Uani 1 1 d . . .
H00D H 0.3958 0.1893 0.3782 0.040 Uiso 1 1 calc R . .
O00R O 0.32579(12) 0.8610(7) 0.4644(3) 0.082(2) Uani 1 1 d . . .
C00S C 0.47667(14) 0.4486(6) 0.3462(3) 0.0439(18) Uani 1 1 d . . .
H00F H 0.4829 0.3814 0.3362 0.053 Uiso 1 1 calc R . .
C00T C 0.43963(14) 0.5662(5) 0.3601(3) 0.0338(15) Uani 1 1 d . . .
H00G H 0.4207 0.5795 0.3604 0.041 Uiso 1 1 calc R . .
C00U C 0.43840(12) 0.2875(5) 0.2768(3) 0.0295(14) Uani 1 1 d . . .
C00V C 0.45244(14) 0.2924(6) 0.4432(3) 0.0358(15) Uani 1 1 d . . .
H00H H 0.4650 0.3477 0.4398 0.043 Uiso 1 1 calc R . .
C00W C 0.32957(13) 0.2196(5) 0.2987(3) 0.0315(14) Uani 1 1 d . . .
C00X C 0.41982(13) 0.7760(5) 0.1447(3) 0.0317(14) Uani 1 1 d . . .
H00I H 0.4076 0.8184 0.1192 0.038 Uiso 1 1 calc R . .
C00Y C 0.41570(16) 0.1331(5) 0.4556(3) 0.0376(16) Uani 1 1 d . . .
H00J H 0.4032 0.0779 0.4596 0.045 Uiso 1 1 calc R . .
C00Z C 0.33989(15) 0.4540(5) 0.4441(3) 0.0377(16) Uani 1 1 d . . .
H00K H 0.3393 0.4130 0.4784 0.045 Uiso 1 1 calc R . .
C010 C 0.41548(17) 0.4711(6) 0.0012(3) 0.0458(19) Uani 1 1 d . . .
H01A H 0.4296 0.4854 -0.0218 0.055 Uiso 1 1 calc R . .
C011 C 0.31358(13) 0.7083(5) 0.2600(3) 0.0321(15) Uani 1 1 d . . .
C012 C 0.31309(13) 0.2752(5) 0.3328(3) 0.0339(15) Uani 1 1 d . . .
H01B H 0.3118 0.3492 0.3293 0.041 Uiso 1 1 calc R . .
C013 C 0.34176(13) 0.5656(5) 0.3437(3) 0.0282(13) Uani 1 1 d . . .
C014 C 0.35803(14) 0.4304(5) 0.4063(3) 0.0340(15) Uani 1 1 d . . .
H01C H 0.3705 0.3743 0.4161 0.041 Uiso 1 1 calc R . .
C015 C 0.37471(16) 0.4287(5) 0.0678(3) 0.0390(16) Uani 1 1 d . . .
H01D H 0.3609 0.4129 0.0913 0.047 Uiso 1 1 calc R . .
C016 C 0.34985(16) 0.8357(6) 0.0059(3) 0.0441(18) Uani 1 1 d . . .
H01E H 0.3534 0.8591 -0.0315 0.053 Uiso 1 1 calc R . .
C017 C 0.43794(16) 0.1483(6) 0.4982(3) 0.0405(17) Uani 1 1 d . . .
H01F H 0.4407 0.1045 0.5319 0.049 Uiso 1 1 calc R . .
C018 C 0.44510(14) 0.8158(6) 0.1702(3) 0.0416(17) Uani 1 1 d . . .
H01G H 0.4503 0.8854 0.1625 0.050 Uiso 1 1 calc R . .
C019 C 0.36923(13) 0.7464(5) 0.3125(3) 0.0300(14) Uani 1 1 d . . .
C01A C 0.32131(13) 0.3600(5) 0.2016(3) 0.0336(15) Uani 1 1 d . . .
C01B C 0.45851(17) 0.6456(6) 0.3724(3) 0.0463(19) Uani 1 1 d . . .
H01H H 0.4526 0.7140 0.3806 0.056 Uiso 1 1 calc R . .
C01C C 0.30037(16) 0.1175(6) 0.3778(3) 0.0442(18) Uani 1 1 d . . .
H01I H 0.2907 0.0827 0.4050 0.053 Uiso 1 1 calc R . .
C01D C 0.45381(13) 0.6497(6) 0.2164(3) 0.0402(17) Uani 1 1 d . . .
H01J H 0.4659 0.6054 0.2411 0.048 Uiso 1 1 calc R . .
C01E C 0.40119(19) 0.3798(6) -0.0068(4) 0.053(2) Uani 1 1 d . . .
H01K H 0.4055 0.3310 -0.0353 0.063 Uiso 1 1 calc R . .
C01F C 0.36078(14) 0.1976(5) 0.2016(3) 0.0366(16) Uani 1 1 d . . .
C01G C 0.48627(16) 0.6251(7) 0.3727(3) 0.053(2) Uani 1 1 d . . .
H01L H 0.4993 0.6796 0.3821 0.063 Uiso 1 1 calc R . .
C01H C 0.45238(14) 0.1920(5) 0.2844(3) 0.0353(15) Uani 1 1 d . . .
H01M H 0.4545 0.1577 0.3214 0.042 Uiso 1 1 calc R . .
C01I C 0.32265(16) 0.5369(6) 0.4320(3) 0.0447(18) Uani 1 1 d . . .
H01N H 0.3103 0.5560 0.4584 0.054 Uiso 1 1 calc R . .
C01J C 0.29891(15) 0.2240(6) 0.3710(3) 0.0431(17) Uani 1 1 d . . .
H01O H 0.2877 0.2632 0.3934 0.052 Uiso 1 1 calc R . .
C01K C 0.33987(17) 0.7687(6) 0.1146(3) 0.0482(19) Uani 1 1 d . . .
H01P H 0.3364 0.7462 0.1522 0.058 Uiso 1 1 calc R . .
C01L C 0.32329(15) 0.5929(6) 0.3809(3) 0.0389(16) Uani 1 1 d . . .
H01Q H 0.3111 0.6498 0.3713 0.047 Uiso 1 1 calc R . .
C01M C 0.49502(16) 0.5275(7) 0.3597(4) 0.053(2) Uani 1 1 d . . .
H01R H 0.5140 0.5147 0.3600 0.063 Uiso 1 1 calc R . .
C01N C 0.30842(15) 0.4957(6) 0.1373(3) 0.0422(17) Uani 1 1 d . . .
H01S H 0.3129 0.5590 0.1191 0.051 Uiso 1 1 calc R . .
C01O C 0.31201(16) 0.8159(6) 0.2515(3) 0.0445(18) Uani 1 1 d . . .
H01T H 0.3280 0.8580 0.2583 0.053 Uiso 1 1 calc R . .
C01P C 0.33072(16) 0.1113(5) 0.3052(3) 0.0408(17) Uani 1 1 d . . .
H01U H 0.3416 0.0713 0.2824 0.049 Uiso 1 1 calc R . .
C01Q C 0.28270(15) 0.4536(7) 0.1212(4) 0.050(2) Uani 1 1 d . . .
H01V H 0.2697 0.4878 0.0930 0.060 Uiso 1 1 calc R . .
C01R C 0.45645(15) 0.2284(6) 0.4915(3) 0.0437(18) Uani 1 1 d . . .
H01W H 0.4719 0.2386 0.5206 0.052 Uiso 1 1 calc R . .
O01S O 0.53081(17) 0.0101(8) 0.1092(3) 0.104(3) Uani 1 1 d . . .
C01T C 0.34979(18) 0.1874(6) 0.1422(3) 0.0467(19) Uani 1 1 d . . .
H01Y H 0.3355 0.2327 0.1256 0.056 Uiso 1 1 calc R . .
C01U C 0.38070(19) 0.3576(6) 0.0257(4) 0.053(2) Uani 1 1 d . . .
H01Z H 0.3707 0.2941 0.0196 0.064 Uiso 1 1 calc R . .
C01V C 0.40497(16) 0.9030(6) 0.3621(3) 0.0460(18) Uani 1 1 d . . .
H02A H 0.4171 0.9559 0.3790 0.055 Uiso 1 1 calc R . .
C01W C 0.39291(16) 0.7718(6) 0.2891(3) 0.0436(18) Uani 1 1 d . . .
H02B H 0.3971 0.7355 0.2554 0.052 Uiso 1 1 calc R . .
C01X C 0.41059(17) 0.8497(6) 0.3143(3) 0.0482(19) Uani 1 1 d . . .
H02C H 0.4267 0.8656 0.2979 0.058 Uiso 1 1 calc R . .
C01Y C 0.29024(15) 0.6483(6) 0.2479(3) 0.0479(19) Uani 1 1 d . . .
H02D H 0.2913 0.5747 0.2533 0.057 Uiso 1 1 calc R . .
C01Z C 0.45974(17) 0.2006(7) 0.1843(3) 0.050(2) Uani 1 1 d . . .
H02E H 0.4670 0.1720 0.1516 0.060 Uiso 1 1 calc R . .
C020 C 0.46299(15) 0.1485(6) 0.2382(3) 0.0440(18) Uani 1 1 d . . .
H02F H 0.4725 0.0837 0.2428 0.053 Uiso 1 1 calc R . .
C021 C 0.36393(15) 0.8007(6) 0.3615(3) 0.0464(18) Uani 1 1 d . . .
H02G H 0.3481 0.7837 0.3788 0.056 Uiso 1 1 calc R . .
C022 C 0.38137(16) 0.8801(6) 0.3862(4) 0.050(2) Uani 1 1 d . . .
H02H H 0.3771 0.9182 0.4193 0.060 Uiso 1 1 calc R . .
C023 C 0.46215(15) 0.7521(7) 0.2065(3) 0.048(2) Uani 1 1 d . . .
H02I H 0.4794 0.7770 0.2248 0.058 Uiso 1 1 calc R . .
C024 C 0.44565(16) 0.2951(6) 0.1793(3) 0.048(2) Uani 1 1 d . . .
H02J H 0.4434 0.3305 0.1427 0.058 Uiso 1 1 calc R . .
C025 C 0.31653(18) 0.0621(6) 0.3435(3) 0.050(2) Uani 1 1 d . . .
H02K H 0.3177 -0.0119 0.3471 0.060 Uiso 1 1 calc R . .
O026 O 0.5023(2) -0.1293(6) 0.0937(3) 0.113(3) Uani 1 1 d . . .
C027 C 0.32947(19) 0.8819(6) 0.0321(4) 0.057(2) Uani 1 1 d . . .
H02M H 0.3189 0.9369 0.0125 0.069 Uiso 1 1 calc R . .
C028 C 0.29511(15) 0.3144(7) 0.1879(4) 0.050(2) Uani 1 1 d . . .
H02N H 0.2907 0.2521 0.2070 0.061 Uiso 1 1 calc R . .
C029 C 0.28649(19) 0.8609(7) 0.2329(4) 0.062(2) Uani 1 1 d . . .
H02O H 0.2853 0.9348 0.2284 0.075 Uiso 1 1 calc R . .
C02A C 0.38237(16) 0.1342(6) 0.2242(3) 0.0472(18) Uani 1 1 d . . .
H02P H 0.3907 0.1427 0.2638 0.057 Uiso 1 1 calc R . .
C02B C 0.3595(2) 0.1130(6) 0.1082(3) 0.060(2) Uani 1 1 d . . .
H02Q H 0.3516 0.1058 0.0683 0.072 Uiso 1 1 calc R . .
C02C C 0.3243(2) 0.8493(7) 0.0865(4) 0.066(3) Uani 1 1 d . . .
H02R H 0.3102 0.8814 0.1045 0.079 Uiso 1 1 calc R . .
C02D C 0.3806(2) 0.0483(7) 0.1309(4) 0.060(2) Uani 1 1 d . . .
H02S H 0.3873 -0.0028 0.1065 0.072 Uiso 1 1 calc R . .
C02E C 0.26361(18) 0.8036(9) 0.2210(4) 0.068(3) Uani 1 1 d . . .
H02T H 0.2466 0.8366 0.2081 0.082 Uiso 1 1 calc R . .
O02F O 0.5178(2) -0.0818(8) 0.1877(3) 0.129(4) Uani 1 1 d . . .
C02G C 0.27617(17) 0.3613(8) 0.1466(4) 0.064(3) Uani 1 1 d . . .
H02V H 0.2587 0.3303 0.1356 0.076 Uiso 1 1 calc R . .
C02H C 0.26495(17) 0.6949(8) 0.2279(4) 0.065(3) Uani 1 1 d . . .
H02W H 0.2489 0.6534 0.2190 0.078 Uiso 1 1 calc R . .
C02I C 0.39218(19) 0.0571(7) 0.1889(4) 0.060(2) Uani 1 1 d . . .
H02X H 0.4066 0.0116 0.2048 0.071 Uiso 1 1 calc R . .
O02J O 0.28890(17) 0.7964(9) 0.4055(5) 0.153(5) Uani 1 1 d . . .
O02K O 0.23312(18) 0.2251(9) 0.4332(6) 0.136(4) Uani 1 1 d . . .
C02L C 0.5385(2) -0.1487(9) -0.0154(4) 0.080(3) Uani 1 1 d . . .
H02Z H 0.5250 -0.0993 -0.0366 0.095 Uiso 1 1 calc R . .
H03A H 0.5391 -0.1361 0.0272 0.095 Uiso 1 1 calc R . .
O02M O 0.2967(3) 0.7611(8) 0.5067(6) 0.168(6) Uani 1 1 d . . .
O02O O 0.4869(2) 0.0120(8) 0.1327(6) 0.165(6) Uani 1 1 d . . .
C02P C 0.2289(4) 0.1772(14) 0.4816(6) 0.120(6) Uani 1 1 d . . .
Cl02 Cl 0.24905(8) 0.5803(4) 0.3490(2) 0.1276(14) Uani 1 1 d . . .
Cl01 Cl 0.25398(10) 0.4435(3) 0.4490(2) 0.1386(15) Uani 1 1 d . . .
C01 C 0.2443(2) 0.5628(10) 0.4124(6) 0.090(4) Uani 1 1 d . . .
H01X H 0.2245 0.5725 0.4135 0.108 Uiso 1 1 calc R . .
H02L H 0.2539 0.6198 0.4362 0.108 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
Cu3 N1 2.101(5) . ?
Cu3 P4 2.2636(17) . ?
Cu3 P2 2.2832(17) . ?
Cu3 Cu2 2.7010(10) . ?
Cu3 Cu1 2.7488(11) . ?
Cu2 N2 2.101(5) . ?
Cu2 P3 2.2602(16) . ?
Cu2 P1 2.2752(18) . ?
Cu2 Cu1 2.7225(11) . ?
Cu1 N3 1.986(5) . ?
Cu1 N4 2.029(6) . ?
Cl1 O02O 1.362(8) . ?
Cl1 O026 1.381(6) . ?
Cl1 O02F 1.390(7) . ?
Cl1 O01S 1.400(7) . ?
P4 C00L 1.827(6) . ?
P4 C00K 1.831(6) . ?
P4 C00N 1.840(6) . ?
P3 C00I 1.828(6) . ?
P3 C00U 1.833(6) . ?
P3 C00J 1.835(6) . ?
P2 C019 1.819(7) . ?
P2 C011 1.831(6) . ?
P2 C013 1.843(6) . ?
P1 C00W 1.832(7) . ?
P1 C01F 1.833(7) . ?
P1 C01A 1.842(7) . ?
Cl2 O02M 1.368(9) . ?
Cl2 O00R 1.403(6) . ?
Cl2 O02J 1.426(8) . ?
Cl2 O00M 1.427(6) . ?
Cl0A C02L 1.781(12) . ?
Cl0B C02L 1.739(12) . ?
N2 C014 1.343(8) . ?
N2 C013 1.371(8) . ?
N1 C01A 1.343(8) . ?
N1 C01N 1.353(8) . ?
N4 C01D 1.326(9) . ?
N4 C00N 1.352(8) . ?
N3 C024 1.349(9) . ?
N3 C00U 1.358(8) . ?
C00I C00V 1.392(9) . ?
C00I C00Q 1.399(9) . ?
C00J C00T 1.396(10) . ?
C00J C00S 1.411(10) . ?
C00K C00O 1.372(9) . ?
C00K C015 1.403(10) . ?
C00L C01K 1.378(9) . ?
C00L C00P 1.402(9) . ?
C00N C00X 1.369(9) . ?
C00O C010 1.399(10) . ?
C00O H00B 0.9500 . ?
C00P C016 1.378(9) . ?
C00P H00C 0.9500 . ?
C00Q C00Y 1.394(9) . ?
C00Q H00D 0.9500 . ?
C00S C01M 1.360(11) . ?
C00S H00F 0.9500 . ?
C00T C01B 1.378(10) . ?
C00T H00G 0.9500 . ?
C00U C01H 1.401(9) . ?
C00V C01R 1.371(9) . ?
C00V H00H 0.9500 . ?
C00W C01P 1.393(9) . ?
C00W C012 1.401(10) . ?
C00X C018 1.396(9) . ?
C00X H00I 0.9500 . ?
C00Y C017 1.375(10) . ?
C00Y H00J 0.9500 . ?
C00Z C01I 1.362(10) . ?
C00Z C014 1.368(10) . ?
C00Z H00K 0.9500 . ?
C010 C01E 1.361(12) . ?
C010 H01A 0.9500 . ?
C011 C01Y 1.377(10) . ?
C011 C01O 1.390(10) . ?
C012 C01J 1.366(10) . ?
C012 H01B 0.9500 . ?
C013 C01L 1.379(9) . ?
C014 H01C 0.9500 . ?
C015 C01U 1.390(10) . ?
C015 H01D 0.9500 . ?
C016 C027 1.376(12) . ?
C016 H01E 0.9500 . ?
C017 C01R 1.394(11) . ?
C017 H01F 0.9500 . ?
C018 C023 1.366(11) . ?
C018 H01G 0.9500 . ?
C019 C021 1.381(9) . ?
C019 C01W 1.392(10) . ?
C01A C028 1.411(10) . ?
C01B C01G 1.392(12) . ?
C01B H01H 0.9500 . ?
C01C C01J 1.371(11) . ?
C01C C025 1.391(11) . ?
C01C H01I 0.9500 . ?
C01D C023 1.400(11) . ?
C01D H01J 0.9500 . ?
C01E C01U 1.370(12) . ?
C01E H01K 0.9500 . ?
C01F C02A 1.378(10) . ?
C01F C01T 1.402(10) . ?
C01G C01M 1.368(13) . ?
C01G H01L 0.9500 . ?
C01H C020 1.367(10) . ?
C01H H01M 0.9500 . ?
C01I C01L 1.381(10) . ?
C01I H01N 0.9500 . ?
C01J H01O 0.9500 . ?
C01K C02C 1.389(10) . ?
C01K H01P 0.9500 . ?
C01L H01Q 0.9500 . ?
C01M H01R 0.9500 . ?
C01N C01Q 1.379(10) . ?
C01N H01S 0.9500 . ?
C01O C029 1.395(11) . ?
C01O H01T 0.9500 . ?
C01P C025 1.356(11) . ?
C01P H01U 0.9500 . ?
C01Q C02G 1.375(12) . ?
C01Q H01V 0.9500 . ?
C01R H01W 0.9500 . ?
C01T C02B 1.361(11) . ?
C01T H01Y 0.9500 . ?
C01U H01Z 0.9500 . ?
C01V C01X 1.353(11) . ?
C01V C022 1.390(11) . ?
C01V H02A 0.9500 . ?
C01W C01X 1.394(10) . ?
C01W H02B 0.9500 . ?
C01X H02C 0.9500 . ?
C01Y C02H 1.399(11) . ?
C01Y H02D 0.9500 . ?
C01Z C024 1.389(10) . ?
C01Z C020 1.398(10) . ?
C01Z H02E 0.9500 . ?
C020 H02F 0.9500 . ?
C021 C022 1.398(10) . ?
C021 H02G 0.9500 . ?
C022 H02H 0.9500 . ?
C023 H02I 0.9500 . ?
C024 H02J 0.9500 . ?
C025 H02K 0.9500 . ?
C027 C02C 1.378(13) . ?
C027 H02M 0.9500 . ?
C028 C02G 1.371(11) . ?
C028 H02N 0.9500 . ?
C029 C02E 1.340(13) . ?
C029 H02O 0.9500 . ?
C02A C02I 1.407(11) . ?
C02A H02P 0.9500 . ?
C02B C02D 1.373(13) . ?
C02B H02Q 0.9500 . ?
C02C H02R 0.9500 . ?
C02D C02I 1.378(12) . ?
C02D H02S 0.9500 . ?
C02E C02H 1.398(14) . ?
C02E H02T 0.9500 . ?
C02G H02V 0.9500 . ?
C02H H02W 0.9500 . ?
C02I H02X 0.9500 . ?
O02K C02P 1.314(18) . ?
C02L H02Z 0.9900 . ?
C02L H03A 0.9900 . ?
Cl02 C01 1.524(13) . ?
Cl01 C01 1.775(12) . ?
C01 H01X 0.9900 . ?
C01 H02L 0.9900 . ?

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 Cu3 P4 110.62(15) . . ?
N1 Cu3 P2 102.55(15) . . ?
P4 Cu3 P2 122.40(6) . . ?
N1 Cu3 Cu2 93.37(14) . . ?
P4 Cu3 Cu2 134.94(5) . . ?
P2 Cu3 Cu2 86.16(5) . . ?
N1 Cu3 Cu1 124.27(15) . . ?
P4 Cu3 Cu1 75.10(5) . . ?
P2 Cu3 Cu1 121.03(5) . . ?
Cu2 Cu3 Cu1 59.93(3) . . ?
N2 Cu2 P3 113.14(14) . . ?
N2 Cu2 P1 101.46(15) . . ?
P3 Cu2 P1 122.34(7) . . ?
N2 Cu2 Cu3 93.72(14) . . ?
P3 Cu2 Cu3 132.63(5) . . ?
P1 Cu2 Cu3 86.48(5) . . ?
N2 Cu2 Cu1 135.76(15) . . ?
P3 Cu2 Cu1 73.09(5) . . ?
P1 Cu2 Cu1 111.45(5) . . ?
Cu3 Cu2 Cu1 60.90(3) . . ?
N3 Cu1 N4 126.0(2) . . ?
N3 Cu1 Cu2 92.33(16) . . ?
N4 Cu1 Cu2 137.10(15) . . ?
N3 Cu1 Cu3 138.00(17) . . ?
N4 Cu1 Cu3 93.51(15) . . ?
Cu2 Cu1 Cu3 59.16(3) . . ?
O02O Cl1 O026 106.5(8) . . ?
O02O Cl1 O02F 105.6(7) . . ?
O026 Cl1 O02F 109.9(6) . . ?
O02O Cl1 O01S 113.1(6) . . ?
O026 Cl1 O01S 109.1(5) . . ?
O02F Cl1 O01S 112.5(5) . . ?
C00L P4 C00K 106.2(3) . . ?
C00L P4 C00N 103.4(3) . . ?
C00K P4 C00N 100.6(3) . . ?
C00L P4 Cu3 118.5(2) . . ?
C00K P4 Cu3 116.3(2) . . ?
C00N P4 Cu3 109.59(19) . . ?
C00I P3 C00U 105.0(3) . . ?
C00I P3 C00J 104.0(3) . . ?
C00U P3 C00J 99.7(3) . . ?
C00I P3 Cu2 122.7(2) . . ?
C00U P3 Cu2 107.9(2) . . ?
C00J P3 Cu2 114.9(2) . . ?
C019 P2 C011 104.0(3) . . ?
C019 P2 C013 100.9(3) . . ?
C011 P2 C013 102.4(3) . . ?
C019 P2 Cu3 117.9(2) . . ?
C011 P2 Cu3 117.1(2) . . ?
C013 P2 Cu3 112.2(2) . . ?
C00W P1 C01F 104.6(3) . . ?
C00W P1 C01A 101.6(3) . . ?
C01F P1 C01A 101.5(3) . . ?
C00W P1 Cu2 117.4(2) . . ?
C01F P1 Cu2 116.9(2) . . ?
C01A P1 Cu2 112.6(2) . . ?
O02M Cl2 O00R 108.2(7) . . ?
O02M Cl2 O02J 114.4(9) . . ?
O00R Cl2 O02J 106.2(5) . . ?
O02M Cl2 O00M 111.7(6) . . ?
O00R Cl2 O00M 110.2(4) . . ?
O02J Cl2 O00M 105.9(5) . . ?
C014 N2 C013 117.3(5) . . ?
C014 N2 Cu2 116.6(4) . . ?
C013 N2 Cu2 124.6(4) . . ?
C01A N1 C01N 117.9(6) . . ?
C01A N1 Cu3 125.4(4) . . ?
C01N N1 Cu3 115.9(5) . . ?
C01D N4 C00N 118.4(6) . . ?
C01D N4 Cu1 121.5(4) . . ?
C00N N4 Cu1 119.3(4) . . ?
C024 N3 C00U 118.1(6) . . ?
C024 N3 Cu1 123.6(5) . . ?
C00U N3 Cu1 118.3(4) . . ?
C00V C00I C00Q 118.1(6) . . ?
C00V C00I P3 123.9(5) . . ?
C00Q C00I P3 118.0(5) . . ?
C00T C00J C00S 119.2(6) . . ?
C00T C00J P3 119.7(5) . . ?
C00S C00J P3 121.1(5) . . ?
C00O C00K C015 119.2(6) . . ?
C00O C00K P4 122.8(5) . . ?
C015 C00K P4 118.0(5) . . ?
C01K C00L C00P 118.1(6) . . ?
C01K C00L P4 117.5(5) . . ?
C00P C00L P4 124.4(5) . . ?
N4 C00N C00X 122.1(6) . . ?
N4 C00N P4 113.3(5) . . ?
C00X C00N P4 124.5(5) . . ?
C00K C00O C010 119.7(7) . . ?
C00K C00O H00B 120.2 . . ?
C010 C00O H00B 120.2 . . ?
C016 C00P C00L 120.7(7) . . ?
C016 C00P H00C 119.7 . . ?
C00L C00P H00C 119.7 . . ?
C00Y C00Q C00I 120.7(6) . . ?
C00Y C00Q H00D 119.7 . . ?
C00I C00Q H00D 119.7 . . ?
C01M C00S C00J 120.2(8) . . ?
C01M C00S H00F 119.9 . . ?
C00J C00S H00F 119.9 . . ?
C01B C00T C00J 119.7(7) . . ?
C01B C00T H00G 120.1 . . ?
C00J C00T H00G 120.1 . . ?
N3 C00U C01H 121.9(6) . . ?
N3 C00U P3 112.1(4) . . ?
C01H C00U P3 126.0(5) . . ?
C01R C00V C00I 121.1(7) . . ?
C01R C00V H00H 119.4 . . ?
C00I C00V H00H 119.4 . . ?
C01P C00W C012 117.5(6) . . ?
C01P C00W P1 124.8(5) . . ?
C012 C00W P1 117.7(5) . . ?
C00N C00X C018 119.6(6) . . ?
C00N C00X H00I 120.2 . . ?
C018 C00X H00I 120.2 . . ?
C017 C00Y C00Q 120.0(7) . . ?
C017 C00Y H00J 120.0 . . ?
C00Q C00Y H00J 120.0 . . ?
C01I C00Z C014 119.1(6) . . ?
C01I C00Z H00K 120.5 . . ?
C014 C00Z H00K 120.5 . . ?
C01E C010 C00O 120.6(7) . . ?
C01E C010 H01A 119.7 . . ?
C00O C010 H01A 119.7 . . ?
C01Y C011 C01O 119.6(6) . . ?
C01Y C011 P2 119.3(5) . . ?
C01O C011 P2 120.7(5) . . ?
C01J C012 C00W 120.5(6) . . ?
C01J C012 H01B 119.7 . . ?
C00W C012 H01B 119.7 . . ?
N2 C013 C01L 121.3(6) . . ?
N2 C013 P2 115.6(4) . . ?
C01L C013 P2 122.9(5) . . ?
N2 C014 C00Z 123.5(6) . . ?
N2 C014 H01C 118.2 . . ?
C00Z C014 H01C 118.2 . . ?
C01U C015 C00K 120.3(7) . . ?
C01U C015 H01D 119.8 . . ?
C00K C015 H01D 119.8 . . ?
C027 C016 C00P 119.9(7) . . ?
C027 C016 H01E 120.0 . . ?
C00P C016 H01E 120.0 . . ?
C00Y C017 C01R 119.6(6) . . ?
C00Y C017 H01F 120.2 . . ?
C01R C017 H01F 120.2 . . ?
C023 C018 C00X 118.3(7) . . ?
C023 C018 H01G 120.8 . . ?
C00X C018 H01G 120.8 . . ?
C021 C019 C01W 117.7(6) . . ?
C021 C019 P2 122.5(5) . . ?
C01W C019 P2 119.7(5) . . ?
N1 C01A C028 121.6(6) . . ?
N1 C01A P1 116.7(5) . . ?
C028 C01A P1 121.7(5) . . ?
C00T C01B C01G 119.8(8) . . ?
C00T C01B H01H 120.1 . . ?
C01G C01B H01H 120.1 . . ?
C01J C01C C025 117.8(7) . . ?
C01J C01C H01I 121.1 . . ?
C025 C01C H01I 121.1 . . ?
N4 C01D C023 122.5(6) . . ?
N4 C01D H01J 118.8 . . ?
C023 C01D H01J 118.8 . . ?
C010 C01E C01U 120.8(7) . . ?
C010 C01E H01K 119.6 . . ?
C01U C01E H01K 119.6 . . ?
C02A C01F C01T 118.9(7) . . ?
C02A C01F P1 117.5(5) . . ?
C01T C01F P1 123.5(6) . . ?
C01M C01G C01B 120.7(7) . . ?
C01M C01G H01L 119.7 . . ?
C01B C01G H01L 119.7 . . ?
C020 C01H C00U 119.5(6) . . ?
C020 C01H H01M 120.3 . . ?
C00U C01H H01M 120.3 . . ?
C00Z C01I C01L 119.2(7) . . ?
C00Z C01I H01N 120.4 . . ?
C01L C01I H01N 120.4 . . ?
C012 C01J C01C 121.7(7) . . ?
C012 C01J H01O 119.1 . . ?
C01C C01J H01O 119.1 . . ?
C00L C01K C02C 121.6(7) . . ?
C00L C01K H01P 119.2 . . ?
C02C C01K H01P 119.2 . . ?
C013 C01L C01I 119.6(7) . . ?
C013 C01L H01Q 120.2 . . ?
C01I C01L H01Q 120.2 . . ?
C00S C01M C01G 120.4(8) . . ?
C00S C01M H01R 119.8 . . ?
C01G C01M H01R 119.8 . . ?
N1 C01N C01Q 123.0(7) . . ?
N1 C01N H01S 118.5 . . ?
C01Q C01N H01S 118.5 . . ?
C011 C01O C029 118.8(8) . . ?
C011 C01O H01T 120.6 . . ?
C029 C01O H01T 120.6 . . ?
C025 C01P C00W 120.9(7) . . ?
C025 C01P H01U 119.5 . . ?
C00W C01P H01U 119.5 . . ?
C02G C01Q C01N 118.9(7) . . ?
C02G C01Q H01V 120.5 . . ?
C01N C01Q H01V 120.5 . . ?
C00V C01R C017 120.4(7) . . ?
C00V C01R H01W 119.8 . . ?
C017 C01R H01W 119.8 . . ?
C02B C01T C01F 120.4(8) . . ?
C02B C01T H01Y 119.8 . . ?
C01F C01T H01Y 119.8 . . ?
C01E C01U C015 119.4(7) . . ?
C01E C01U H01Z 120.3 . . ?
C015 C01U H01Z 120.3 . . ?
C01X C01V C022 119.9(7) . . ?
C01X C01V H02A 120.1 . . ?
C022 C01V H02A 120.1 . . ?
C019 C01W C01X 121.0(7) . . ?
C019 C01W H02B 119.5 . . ?
C01X C01W H02B 119.5 . . ?
C01V C01X C01W 120.6(7) . . ?
C01V C01X H02C 119.7 . . ?
C01W C01X H02C 119.7 . . ?
C011 C01Y C02H 120.6(8) . . ?
C011 C01Y H02D 119.7 . . ?
C02H C01Y H02D 119.7 . . ?
C024 C01Z C020 118.6(7) . . ?
C024 C01Z H02E 120.7 . . ?
C020 C01Z H02E 120.7 . . ?
C01H C020 C01Z 119.3(6) . . ?
C01H C020 H02F 120.4 . . ?
C01Z C020 H02F 120.4 . . ?
C019 C021 C022 121.3(7) . . ?
C019 C021 H02G 119.3 . . ?
C022 C021 H02G 119.3 . . ?
C01V C022 C021 119.4(7) . . ?
C01V C022 H02H 120.3 . . ?
C021 C022 H02H 120.3 . . ?
C018 C023 C01D 119.1(7) . . ?
C018 C023 H02I 120.4 . . ?
C01D C023 H02I 120.4 . . ?
N3 C024 C01Z 122.7(6) . . ?
N3 C024 H02J 118.6 . . ?
C01Z C024 H02J 118.6 . . ?
C01P C025 C01C 121.5(7) . . ?
C01P C025 H02K 119.2 . . ?
C01C C025 H02K 119.2 . . ?
C016 C027 C02C 120.7(7) . . ?
C016 C027 H02M 119.7 . . ?
C02C C027 H02M 119.7 . . ?
C02G C028 C01A 119.0(7) . . ?
C02G C028 H02N 120.5 . . ?
C01A C028 H02N 120.5 . . ?
C02E C029 C01O 122.2(8) . . ?
C02E C029 H02O 118.9 . . ?
C01O C029 H02O 118.9 . . ?
C01F C02A C02I 120.3(7) . . ?
C01F C02A H02P 119.8 . . ?
C02I C02A H02P 119.8 . . ?
C01T C02B C02D 120.9(8) . . ?
C01T C02B H02Q 119.6 . . ?
C02D C02B H02Q 119.6 . . ?
C027 C02C C01K 119.0(8) . . ?
C027 C02C H02R 120.5 . . ?
C01K C02C H02R 120.5 . . ?
C02B C02D C02I 120.3(8) . . ?
C02B C02D H02S 119.8 . . ?
C02I C02D H02S 119.8 . . ?
C029 C02E C02H 119.7(8) . . ?
C029 C02E H02T 120.1 . . ?
C02H C02E H02T 120.1 . . ?
C028 C02G C01Q 119.5(7) . . ?
C028 C02G H02V 120.3 . . ?
C01Q C02G H02V 120.3 . . ?
C02E C02H C01Y 119.1(8) . . ?
C02E C02H H02W 120.5 . . ?
C01Y C02H H02W 120.5 . . ?
C02D C02I C02A 119.2(8) . . ?
C02D C02I H02X 120.4 . . ?
C02A C02I H02X 120.4 . . ?
Cl0B C02L Cl0A 112.1(5) . . ?
Cl0B C02L H02Z 109.2 . . ?
Cl0A C02L H02Z 109.2 . . ?
Cl0B C02L H03A 109.2 . . ?
Cl0A C02L H03A 109.2 . . ?
H02Z C02L H03A 107.9 . . ?
Cl02 C01 Cl01 120.9(8) . . ?
Cl02 C01 H01X 107.1 . . ?
Cl01 C01 H01X 107.1 . . ?
Cl02 C01 H02L 107.1 . . ?
Cl01 C01 H02L 107.1 . . ?
H01X C01 H02L 106.8 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.268
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.240
