# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_scan_0m
_database_code_depnum_ccdc_archive 'CCDC 1816601'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-04-20 downloaded from the CCDC.
;
_audit_creation_date             2017-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H56 Cl2 Cu2 O4 P4, C H2 Cl2'
_chemical_formula_sum            'C45 H58 Cl4 Cu2 O4 P4'
_chemical_formula_weight         1055.67
_chemical_absolute_configuration ?
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   10.5101(4)
_cell_length_b                   20.6596(9)
_cell_length_c                   22.4637(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4877.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9675
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.433
_cell_measurement_theta_min      2.906
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.707
_exptl_absorpt_coefficient_mu    4.651
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1027 before and 0.0519 after correction.
The Ratio of minimum to maximum transmission is 0.8054.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22897
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.495
_diffrn_reflns_theta_max         66.495
_diffrn_reflns_theta_min         2.906
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                7902
_reflns_number_total             8378
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.507
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 3227 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.037(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.037
_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)+(0.0490P)²+0.6026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0816
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C22(H22A,H22B), C25(H25A,H25B), C36(H36A,H36B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C26(H26), C27(H27),
 C28(H28), C31(H31), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74040(6) 0.47075(3) 0.62320(2) 0.01954(14) Uani 1 1 d . . . . .
Cu2 Cu 0.90497(6) 0.58416(3) 0.62353(3) 0.02177(15) Uani 1 1 d . . . . .
P1 P 0.94994(10) 0.65488(6) 0.69662(4) 0.0212(2) Uani 1 1 d . . . . .
P2 P 1.02500(10) 0.61502(5) 0.54633(4) 0.0178(2) Uani 1 1 d . . . . .
Cl3 Cl 0.68816(10) 0.57747(5) 0.59694(5) 0.0246(2) Uani 1 1 d . . . . .
Cl4 Cl 0.94479(9) 0.48100(5) 0.66618(4) 0.0225(2) Uani 1 1 d . . . . .
P5 P 0.58765(10) 0.43494(5) 0.68328(4) 0.0180(2) Uani 1 1 d . . . . .
P6 P 0.75047(11) 0.39809(5) 0.55032(4) 0.0191(2) Uani 1 1 d . . . . .
Cl7 Cl 0.28488(12) 0.49972(6) 0.84165(5) 0.0407(3) Uani 1 1 d . . . . .
Cl8 Cl 0.02608(13) 0.44852(8) 0.84264(6) 0.0471(3) Uani 1 1 d . . . . .
O1 O 0.9674(3) 0.69190(15) 0.45293(12) 0.0267(7) Uani 1 1 d . . . . .
O2 O 1.1184(3) 0.61796(18) 0.78100(13) 0.0344(8) Uani 1 1 d . . . . .
O3 O 0.3393(3) 0.46619(15) 0.69178(13) 0.0227(6) Uani 1 1 d . . . . .
O4 O 0.9140(3) 0.29802(16) 0.53509(14) 0.0294(7) Uani 1 1 d . . . . .
C1 C 0.8525(5) 0.7282(2) 0.7150(2) 0.0287(10) Uani 1 1 d . . . . .
C2 C 0.9245(6) 0.7769(3) 0.7531(3) 0.0487(15) Uani 1 1 d . . . . .
H2A H 0.9925 0.7954 0.7302 0.073 Uiso 1 1 calc GR . . . .
H2B H 0.9589 0.7554 0.7874 0.073 Uiso 1 1 calc GR . . . .
H2C H 0.8675 0.8105 0.7657 0.073 Uiso 1 1 calc GR . . . .
C3 C 0.8106(5) 0.7592(3) 0.6561(2) 0.0377(12) Uani 1 1 d . . . . .
H3A H 0.7536 0.7944 0.6641 0.057 Uiso 1 1 calc GR . . . .
H3B H 0.7681 0.7274 0.6321 0.057 Uiso 1 1 calc GR . . . .
H3C H 0.8840 0.7751 0.6352 0.057 Uiso 1 1 calc GR . . . .
C4 C 0.7342(5) 0.7025(3) 0.7475(2) 0.0413(13) Uani 1 1 d . . . . .
H4A H 0.6780 0.7379 0.7564 0.062 Uiso 1 1 calc GR . . . .
H4B H 0.7596 0.6818 0.7838 0.062 Uiso 1 1 calc GR . . . .
H4C H 0.6910 0.6718 0.7225 0.062 Uiso 1 1 calc GR . . . .
C5 C 1.1158(4) 0.6777(2) 0.69117(18) 0.0218(9) Uani 1 1 d . . . . .
C6 C 1.1849(5) 0.6504(2) 0.73840(19) 0.0269(10) Uani 1 1 d . . . . .
C7 C 1.3162(5) 0.6551(2) 0.7421(2) 0.0317(11) Uani 1 1 d . . . . .
H7 H 1.3602 0.6360 0.7735 0.038 Uiso 1 1 calc R . . . .
C8 C 1.3804(4) 0.6887(2) 0.6982(2) 0.0292(11) Uani 1 1 d . . . . .
H8 H 1.4684 0.6926 0.7000 0.035 Uiso 1 1 calc R . . . .
C9 C 1.3137(4) 0.7168(2) 0.65149(19) 0.0251(10) Uani 1 1 d . . . . .
H9 H 1.3580 0.7406 0.6231 0.030 Uiso 1 1 calc R . . . .
C10 C 1.1823(4) 0.7103(2) 0.64598(18) 0.0212(9) Uani 1 1 d . . . . .
C11 C 1.1219(4) 0.7388(2) 0.59205(17) 0.0196(9) Uani 1 1 d . . . . .
C12 C 1.0620(4) 0.7007(2) 0.54811(17) 0.0165(8) Uani 1 1 d . . . . .
C13 C 1.1726(4) 0.5724(2) 0.52153(19) 0.0237(10) Uani 1 1 d . . . . .
C14 C 1.1294(5) 0.5044(2) 0.5018(2) 0.0313(11) Uani 1 1 d . . . . .
H14A H 1.2026 0.4787 0.4922 0.047 Uiso 1 1 calc GR . . . .
H14B H 1.0757 0.5081 0.4674 0.047 Uiso 1 1 calc GR . . . .
H14C H 1.0829 0.4842 0.5336 0.047 Uiso 1 1 calc GR . . . .
C15 C 1.2419(5) 0.6078(2) 0.4712(2) 0.0309(10) Uani 1 1 d . . . . .
H15A H 1.2712 0.6491 0.4853 0.046 Uiso 1 1 calc GR . . . .
H15B H 1.1846 0.6142 0.4384 0.046 Uiso 1 1 calc GR . . . .
H15C H 1.3133 0.5825 0.4583 0.046 Uiso 1 1 calc GR . . . .
C16 C 1.2601(5) 0.5651(3) 0.5750(2) 0.0328(11) Uani 1 1 d . . . . .
H16A H 1.3310 0.5381 0.5646 0.049 Uiso 1 1 calc GR . . . .
H16B H 1.2140 0.5457 0.6073 0.049 Uiso 1 1 calc GR . . . .
H16C H 1.2905 0.6070 0.5870 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.9333(5) 0.6301(2) 0.47695(19) 0.0274(10) Uani 1 1 d . . . . .
H17A H 0.9516 0.5964 0.4481 0.033 Uiso 1 1 calc R . . . .
H17B H 0.8429 0.6292 0.4855 0.033 Uiso 1 1 calc R . . . .
C18 C 1.0209(4) 0.7305(2) 0.49589(18) 0.0210(9) Uani 1 1 d . . . . .
C19 C 1.0347(4) 0.7965(2) 0.48554(19) 0.0241(10) Uani 1 1 d . . . . .
H19 H 1.0076 0.8152 0.4501 0.029 Uiso 1 1 calc R . . . .
C20 C 1.0901(4) 0.8330(2) 0.5298(2) 0.0266(10) Uani 1 1 d . . . . .
H20 H 1.0980 0.8775 0.5247 0.032 Uiso 1 1 calc R . . . .
C21 C 1.1338(4) 0.8049(2) 0.58148(19) 0.0238(10) Uani 1 1 d . . . . .
H21 H 1.1725 0.8308 0.6101 0.029 Uiso 1 1 calc R . . . .
C22 C 0.9850(5) 0.6180(3) 0.7705(2) 0.0348(12) Uani 1 1 d . . . . .
H22A H 0.9425 0.6424 0.8016 0.042 Uiso 1 1 calc R . . . .
H22B H 0.9532 0.5740 0.7716 0.042 Uiso 1 1 calc R . . . .
C23 C 0.4662(4) 0.3857(2) 0.64584(17) 0.0190(9) Uani 1 1 d . . . . .
C24 C 0.3466(4) 0.4128(2) 0.65616(18) 0.0202(9) Uani 1 1 d . . . . .
C25 C 0.4625(4) 0.4952(2) 0.69986(18) 0.0212(9) Uani 1 1 d . . . . .
H25A H 0.4713 0.5103 0.7406 0.025 Uiso 1 1 calc R . . . .
H25B H 0.4714 0.5321 0.6735 0.025 Uiso 1 1 calc R . . . .
C26 C 0.2358(4) 0.3874(2) 0.63262(19) 0.0251(9) Uani 1 1 d . . . . .
H26 H 0.1571 0.4062 0.6404 0.030 Uiso 1 1 calc R . . . .
C27 C 0.2464(4) 0.3330(2) 0.5971(2) 0.0274(10) Uani 1 1 d . . . . .
H27 H 0.1738 0.3151 0.5801 0.033 Uiso 1 1 calc R . . . .
C28 C 0.3642(4) 0.3047(2) 0.5865(2) 0.0242(10) Uani 1 1 d . . . . .
H28 H 0.3688 0.2680 0.5626 0.029 Uiso 1 1 calc R . . . .
C29 C 0.4759(4) 0.3300(2) 0.61110(17) 0.0198(9) Uani 1 1 d . . . . .
C30 C 0.5954(4) 0.2922(2) 0.59917(18) 0.0215(9) Uani 1 1 d . . . . .
C31 C 0.5913(5) 0.2258(2) 0.6127(2) 0.0303(10) Uani 1 1 d . . . . .
H31 H 0.5183 0.2088 0.6301 0.036 Uiso 1 1 calc R . . . .
C32 C 0.6927(5) 0.1850(2) 0.6007(2) 0.0362(12) Uani 1 1 d . . . . .
H32 H 0.6869 0.1413 0.6101 0.043 Uiso 1 1 calc R . . . .
C33 C 0.8019(5) 0.2087(2) 0.5751(2) 0.0339(12) Uani 1 1 d . . . . .
H33 H 0.8702 0.1815 0.5670 0.041 Uiso 1 1 calc R . . . .
C34 C 0.8077(4) 0.2741(2) 0.56167(19) 0.0254(10) Uani 1 1 d . . . . .
C35 C 0.7070(4) 0.3167(2) 0.57318(18) 0.0217(9) Uani 1 1 d . . . . .
C36 C 0.9132(4) 0.3676(2) 0.5342(2) 0.0261(10) Uani 1 1 d . . . . .
H36A H 0.9405 0.3829 0.4955 0.031 Uiso 1 1 calc R . . . .
H36B H 0.9722 0.3840 0.5638 0.031 Uiso 1 1 calc R . . . .
C37 C 0.6742(4) 0.4130(2) 0.47634(18) 0.0253(10) Uani 1 1 d . . . . .
C38 C 0.6780(5) 0.3535(3) 0.4358(2) 0.0371(13) Uani 1 1 d . . . . .
H38A H 0.6307 0.3190 0.4538 0.056 Uiso 1 1 calc GR . . . .
H38B H 0.7647 0.3402 0.4302 0.056 Uiso 1 1 calc GR . . . .
H38C H 0.6411 0.3641 0.3980 0.056 Uiso 1 1 calc GR . . . .
C39 C 0.7448(5) 0.4704(3) 0.4487(2) 0.0357(11) Uani 1 1 d . . . . .
H39A H 0.7048 0.4821 0.4119 0.054 Uiso 1 1 calc GR . . . .
H39B H 0.8317 0.4585 0.4414 0.054 Uiso 1 1 calc GR . . . .
H39C H 0.7421 0.5065 0.4756 0.054 Uiso 1 1 calc GR . . . .
C40 C 0.5360(5) 0.4330(2) 0.4884(2) 0.0300(11) Uani 1 1 d . . . . .
H40A H 0.5349 0.4705 0.5137 0.045 Uiso 1 1 calc GR . . . .
H40B H 0.4920 0.3981 0.5076 0.045 Uiso 1 1 calc GR . . . .
H40C H 0.4947 0.4430 0.4514 0.045 Uiso 1 1 calc GR . . . .
C41 C 0.6267(4) 0.3942(2) 0.75520(18) 0.0234(9) Uani 1 1 d . . . . .
C42 C 0.7287(4) 0.3442(2) 0.7408(2) 0.0290(10) Uani 1 1 d . . . . .
H42A H 0.7541 0.3225 0.7766 0.044 Uiso 1 1 calc GR . . . .
H42B H 0.8010 0.3654 0.7234 0.044 Uiso 1 1 calc GR . . . .
H42C H 0.6952 0.3131 0.7131 0.044 Uiso 1 1 calc GR . . . .
C43 C 0.5111(5) 0.3631(3) 0.7847(2) 0.0316(11) Uani 1 1 d . . . . .
H43A H 0.4747 0.3316 0.7582 0.047 Uiso 1 1 calc GR . . . .
H43B H 0.4491 0.3958 0.7935 0.047 Uiso 1 1 calc GR . . . .
H43C H 0.5368 0.3422 0.8209 0.047 Uiso 1 1 calc GR . . . .
C44 C 0.6848(5) 0.4462(2) 0.7968(2) 0.0343(11) Uani 1 1 d . . . . .
H44A H 0.7098 0.4264 0.8337 0.051 Uiso 1 1 calc GR . . . .
H44B H 0.6227 0.4792 0.8045 0.051 Uiso 1 1 calc GR . . . .
H44C H 0.7579 0.4651 0.7781 0.051 Uiso 1 1 calc GR . . . .
C45 C 0.1620(5) 0.4634(3) 0.7988(2) 0.0346(12) Uani 1 1 d . . . . .
H45A H 0.1396 0.4918 0.7660 0.042 Uiso 1 1 calc R . . . .
H45B H 0.1925 0.4229 0.7821 0.042 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 Cu2 2.9122(9) . ?
Cu1 Cl3 2.3474(12) . ?
Cu1 Cl4 2.3646(11) . ?
Cu1 P5 2.2240(12) . ?
Cu1 P6 2.2237(12) . ?
Cu2 P1 2.2482(13) . ?
Cu2 P2 2.2372(12) . ?
Cu2 Cl3 2.3597(12) . ?
Cu2 Cl4 2.3737(12) . ?
P1 C1 1.875(5) . ?
P1 C5 1.810(4) . ?
P1 C22 1.864(5) . ?
P2 C12 1.813(4) . ?
P2 C13 1.868(4) . ?
P2 C17 1.859(4) . ?
P5 C23 1.836(4) . ?
P5 C25 1.849(4) . ?
P5 C41 1.867(4) . ?
P6 C35 1.816(5) . ?
P6 C36 1.858(4) . ?
P6 C37 1.871(4) . ?
Cl7 C45 1.777(5) . ?
Cl8 C45 1.763(5) . ?
O1 C17 1.432(6) . ?
O1 C18 1.372(5) . ?
O2 C6 1.361(6) . ?
O2 C22 1.421(6) . ?
O3 C24 1.364(5) . ?
O3 C25 1.438(5) . ?
O4 C34 1.360(6) . ?
O4 C36 1.438(6) . ?
C1 C2 1.522(7) . ?
C1 C3 1.535(7) . ?
C1 C4 1.536(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.405(6) . ?
C5 C10 1.405(6) . ?
C6 C7 1.386(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(6) . ?
C10 C11 1.489(6) . ?
C11 C12 1.411(6) . ?
C11 C21 1.391(7) . ?
C12 C18 1.393(6) . ?
C13 C14 1.540(6) . ?
C13 C15 1.531(6) . ?
C13 C16 1.521(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.391(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(6) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.396(6) . ?
C23 C29 1.395(6) . ?
C24 C26 1.383(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.382(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.398(6) . ?
C29 C30 1.503(6) . ?
C30 C31 1.404(6) . ?
C30 C35 1.404(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(7) . ?
C34 C35 1.401(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.530(7) . ?
C37 C39 1.529(7) . ?
C37 C40 1.534(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.524(6) . ?
C41 C43 1.526(6) . ?
C41 C44 1.549(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?

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
Cl3 Cu1 Cu2 51.97(3) . . ?
Cl3 Cu1 Cl4 103.35(4) . . ?
Cl4 Cu1 Cu2 52.22(3) . . ?
P5 Cu1 Cu2 134.01(4) . . ?
P5 Cu1 Cl3 107.23(4) . . ?
P5 Cu1 Cl4 115.96(4) . . ?
P6 Cu1 Cu2 121.11(4) . . ?
P6 Cu1 Cl3 117.40(4) . . ?
P6 Cu1 Cl4 108.53(4) . . ?
P6 Cu1 P5 104.87(5) . . ?
P1 Cu2 Cu1 130.51(4) . . ?
P1 Cu2 Cl3 115.21(5) . . ?
P1 Cu2 Cl4 104.57(4) . . ?
P2 Cu2 Cu1 124.21(4) . . ?
P2 Cu2 P1 105.21(5) . . ?
P2 Cu2 Cl3 111.41(4) . . ?
P2 Cu2 Cl4 117.99(5) . . ?
Cl3 Cu2 Cu1 51.59(3) . . ?
Cl3 Cu2 Cl4 102.70(4) . . ?
Cl4 Cu2 Cu1 51.94(3) . . ?
C1 P1 Cu2 124.84(16) . . ?
C5 P1 Cu2 108.81(14) . . ?
C5 P1 C1 109.3(2) . . ?
C5 P1 C22 88.6(2) . . ?
C22 P1 Cu2 115.26(19) . . ?
C22 P1 C1 104.0(2) . . ?
C12 P2 Cu2 112.46(13) . . ?
C12 P2 C13 106.8(2) . . ?
C12 P2 C17 88.0(2) . . ?
C13 P2 Cu2 124.38(15) . . ?
C17 P2 Cu2 113.92(16) . . ?
C17 P2 C13 105.0(2) . . ?
Cu1 Cl3 Cu2 76.44(4) . . ?
Cu1 Cl4 Cu2 75.85(4) . . ?
C23 P5 Cu1 114.08(13) . . ?
C23 P5 C25 88.31(19) . . ?
C23 P5 C41 107.45(19) . . ?
C25 P5 Cu1 114.32(14) . . ?
C25 P5 C41 106.59(19) . . ?
C41 P5 Cu1 121.07(15) . . ?
C35 P6 Cu1 113.88(14) . . ?
C35 P6 C36 88.5(2) . . ?
C35 P6 C37 107.2(2) . . ?
C36 P6 Cu1 114.57(15) . . ?
C36 P6 C37 106.1(2) . . ?
C37 P6 Cu1 121.49(16) . . ?
C18 O1 C17 110.8(3) . . ?
C6 O2 C22 113.0(4) . . ?
C24 O3 C25 111.1(3) . . ?
C34 O4 C36 111.4(3) . . ?
C2 C1 P1 112.7(4) . . ?
C2 C1 C3 110.6(5) . . ?
C2 C1 C4 111.4(4) . . ?
C3 C1 P1 107.7(3) . . ?
C3 C1 C4 108.8(4) . . ?
C4 C1 P1 105.5(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 110.0(3) . . ?
C6 C5 C10 118.8(4) . . ?
C10 C5 P1 130.8(3) . . ?
O2 C6 C5 117.6(4) . . ?
O2 C6 C7 120.2(4) . . ?
C7 C6 C5 122.2(5) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(4) . . ?
C10 C9 H9 119.1 . . ?
C5 C10 C11 124.4(4) . . ?
C9 C10 C5 118.4(4) . . ?
C9 C10 C11 117.2(4) . . ?
C12 C11 C10 122.7(4) . . ?
C21 C11 C10 119.2(4) . . ?
C21 C11 C12 117.9(4) . . ?
C11 C12 P2 131.0(3) . . ?
C18 C12 P2 110.3(3) . . ?
C18 C12 C11 118.8(4) . . ?
C14 C13 P2 105.7(3) . . ?
C15 C13 P2 112.9(3) . . ?
C15 C13 C14 111.4(4) . . ?
C16 C13 P2 108.2(3) . . ?
C16 C13 C14 108.4(4) . . ?
C16 C13 C15 110.0(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P2 C17 H17A 109.7 . . ?
P2 C17 H17B 109.7 . . ?
O1 C17 P2 109.6(3) . . ?
O1 C17 H17A 109.7 . . ?
O1 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
O1 C18 C12 117.6(4) . . ?
O1 C18 C19 119.7(4) . . ?
C19 C18 C12 122.8(4) . . ?
C18 C19 H19 121.3 . . ?
C20 C19 C18 117.4(4) . . ?
C20 C19 H19 121.3 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C11 C21 H21 119.1 . . ?
C20 C21 C11 121.8(4) . . ?
C20 C21 H21 119.1 . . ?
P1 C22 H22A 109.7 . . ?
P1 C22 H22B 109.7 . . ?
O2 C22 P1 110.0(3) . . ?
O2 C22 H22A 109.7 . . ?
O2 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 P5 109.1(3) . . ?
C29 C23 P5 131.5(3) . . ?
C29 C23 C24 119.3(4) . . ?
O3 C24 C23 118.2(4) . . ?
O3 C24 C26 118.9(4) . . ?
C26 C24 C23 122.9(4) . . ?
P5 C25 H25A 109.8 . . ?
P5 C25 H25B 109.8 . . ?
O3 C25 P5 109.5(3) . . ?
O3 C25 H25A 109.8 . . ?
O3 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C24 C26 H26 121.3 . . ?
C27 C26 C24 117.5(4) . . ?
C27 C26 H26 121.3 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.9(4) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(4) . . ?
C29 C28 H28 119.2 . . ?
C23 C29 C28 117.9(4) . . ?
C23 C29 C30 126.1(4) . . ?
C28 C29 C30 115.9(4) . . ?
C31 C30 C29 116.2(4) . . ?
C35 C30 C29 125.8(4) . . ?
C35 C30 C31 117.9(4) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.9(5) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.4(5) . . ?
C34 C33 H33 120.8 . . ?
O4 C34 C33 119.1(4) . . ?
O4 C34 C35 118.3(4) . . ?
C33 C34 C35 122.6(4) . . ?
C30 C35 P6 131.4(3) . . ?
C34 C35 P6 109.8(3) . . ?
C34 C35 C30 118.8(4) . . ?
P6 C36 H36A 109.7 . . ?
P6 C36 H36B 109.7 . . ?
O4 C36 P6 110.0(3) . . ?
O4 C36 H36A 109.7 . . ?
O4 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C38 C37 P6 112.6(3) . . ?
C38 C37 C39 111.6(4) . . ?
C38 C37 C40 110.3(4) . . ?
C39 C37 P6 106.2(3) . . ?
C39 C37 C40 108.8(4) . . ?
C40 C37 P6 107.1(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 P5 106.0(3) . . ?
C42 C41 C43 111.5(4) . . ?
C42 C41 C44 108.8(4) . . ?
C43 C41 P5 113.0(3) . . ?
C43 C41 C44 110.1(4) . . ?
C44 C41 P5 107.3(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cl7 C45 H45A 109.4 . . ?
Cl7 C45 H45B 109.4 . . ?
Cl8 C45 Cl7 111.1(3) . . ?
Cl8 C45 H45A 109.4 . . ?
Cl8 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?

_shelx_SHELXL_version_number     2014/7

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

data_scan_0m_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1816602'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-04-20 downloaded from the CCDC.
;
_audit_creation_date             2018-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H92 Cl2 Cu2 N4 O4 P4'
_chemical_formula_sum            'C64 H92 Cl2 Cu2 N4 O4 P4'
_chemical_formula_weight         1303.27
_chemical_absolute_configuration ?
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   13.6900(7)
_cell_length_b                   16.8264(8)
_cell_length_c                   30.4315(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7010.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.645
_cell_measurement_theta_min      2.904
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    2.663
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0739 before and 0.0477 after correction.
The Ratio of minimum to maximum transmission is 0.9003.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            32805
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        66.680
_diffrn_reflns_theta_max         66.680
_diffrn_reflns_theta_min         2.904
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.906
_reflns_Friedel_fraction_max     0.906
_reflns_number_gt                10544
_reflns_number_total             11727
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    ?
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Flack x determined using 4168 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.041(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         11727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.060
_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)+(0.0767P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C18(H18A,H18B), C44(H44A,H44B), C60(H60A,H60B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C25(H25), C26(H26), C27(H27), C35(H35),
 C36(H36), C37(H37), C40(H40), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49287(5) 0.65749(3) 0.34954(2) 0.01576(15) Uani 1 1 d . . . . .
Cu2 Cu 0.49371(5) 0.53513(3) 0.41180(2) 0.01621(15) Uani 1 1 d . . . . .
Cl1 Cl 0.48859(8) 0.67218(5) 0.42662(3) 0.0181(2) Uani 1 1 d . . . . .
P2 P 0.36526(9) 0.47746(7) 0.44256(3) 0.0171(2) Uani 1 1 d . . . . .
P3 P 0.62580(9) 0.47505(6) 0.43723(3) 0.0153(2) Uani 1 1 d . . . . .
Cl4 Cl 0.49394(9) 0.52003(5) 0.33457(3) 0.0178(2) Uani 1 1 d . . . . .
P1A P 0.62395(9) 0.71700(6) 0.32209(3) 0.0150(2) Uani 1 1 d . . . . .
P0A P 0.36396(9) 0.70865(6) 0.31540(3) 0.0154(2) Uani 1 1 d . . . . .
O1 O 0.1358(3) 0.4914(2) 0.55965(14) 0.0513(12) Uani 1 1 d . . . . .
O2 O 0.8707(3) 0.28767(19) 0.42545(11) 0.0317(8) Uani 1 1 d . . . . .
O3 O 0.1626(3) 0.6610(2) 0.18748(11) 0.0308(8) Uani 1 1 d . . . . .
O4 O 0.8491(3) 0.9271(2) 0.33954(11) 0.0338(9) Uani 1 1 d . . . . .
N1 N 0.2511(3) 0.5210(2) 0.50988(13) 0.0247(9) Uani 1 1 d . . . . .
N2 N 0.7413(3) 0.3612(2) 0.40463(12) 0.0205(8) Uani 1 1 d . . . . .
N3 N 0.2615(3) 0.6535(2) 0.24642(11) 0.0183(8) Uani 1 1 d . . . . .
N4 N 0.7350(3) 0.8350(2) 0.35456(12) 0.0175(8) Uani 1 1 d . . . . .
C1 C 0.2873(4) 0.4033(3) 0.41329(15) 0.0247(10) Uani 1 1 d . . . . .
C2 C 0.2425(4) 0.4461(3) 0.37355(15) 0.0297(12) Uani 1 1 d . . . . .
H2A H 0.2045 0.4081 0.3561 0.045 Uiso 1 1 calc GR . . . .
H2B H 0.2948 0.4686 0.3554 0.045 Uiso 1 1 calc GR . . . .
H2C H 0.1996 0.4888 0.3838 0.045 Uiso 1 1 calc GR . . . .
C3 C 0.2077(4) 0.3675(3) 0.44253(16) 0.0305(12) Uani 1 1 d . . . . .
H3A H 0.1628 0.4095 0.4520 0.046 Uiso 1 1 calc GR . . . .
H3B H 0.2378 0.3428 0.4684 0.046 Uiso 1 1 calc GR . . . .
H3C H 0.1714 0.3272 0.4259 0.046 Uiso 1 1 calc GR . . . .
C4 C 0.3573(4) 0.3383(3) 0.39721(16) 0.0310(12) Uani 1 1 d . . . . .
H4A H 0.3793 0.3064 0.4223 0.046 Uiso 1 1 calc GR . . . .
H4B H 0.4140 0.3630 0.3830 0.046 Uiso 1 1 calc GR . . . .
H4C H 0.3235 0.3041 0.3761 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.2817(4) 0.5511(3) 0.46663(14) 0.0200(10) Uani 1 1 d . . . . .
H5A H 0.3152 0.6029 0.4699 0.024 Uiso 1 1 calc R . . . .
H5B H 0.2241 0.5586 0.4474 0.024 Uiso 1 1 calc R . . . .
C6 C 0.1593(4) 0.5329(3) 0.52826(16) 0.0322(13) Uani 1 1 d . . . . .
C7 C 0.0890(4) 0.5969(3) 0.51047(17) 0.0315(12) Uani 1 1 d . . . . .
C8 C 0.0127(4) 0.6119(3) 0.54655(19) 0.0435(14) Uani 1 1 d . . . . .
H8A H 0.0455 0.6310 0.5732 0.065 Uiso 1 1 calc GR . . . .
H8B H -0.0218 0.5623 0.5531 0.065 Uiso 1 1 calc GR . . . .
H8C H -0.0342 0.6519 0.5364 0.065 Uiso 1 1 calc GR . . . .
C9 C 0.0348(4) 0.5638(4) 0.4703(2) 0.0502(17) Uani 1 1 d . . . . .
H9A H 0.0059 0.5123 0.4778 0.075 Uiso 1 1 calc GR . . . .
H9B H 0.0809 0.5571 0.4460 0.075 Uiso 1 1 calc GR . . . .
H9C H -0.0168 0.6009 0.4616 0.075 Uiso 1 1 calc GR . . . .
C10 C 0.1365(4) 0.6773(3) 0.50017(18) 0.0325(12) Uani 1 1 d . . . . .
H10A H 0.0857 0.7162 0.4929 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.1810 0.6714 0.4751 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.1732 0.6957 0.5259 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.3220(4) 0.4676(3) 0.52764(14) 0.0227(10) Uani 1 1 d . . . . .
C12 C 0.3290(4) 0.4488(3) 0.57197(15) 0.0280(12) Uani 1 1 d . . . . .
H12 H 0.2832 0.4693 0.5925 0.034 Uiso 1 1 calc R . . . .
C13 C 0.4035(4) 0.3999(3) 0.58548(15) 0.0326(13) Uani 1 1 d . . . . .
H13 H 0.4097 0.3874 0.6158 0.039 Uiso 1 1 calc R . . . .
C14 C 0.4700(4) 0.3685(3) 0.55560(15) 0.0286(12) Uani 1 1 d . . . . .
H14 H 0.5206 0.3345 0.5659 0.034 Uiso 1 1 calc R . . . .
C15 C 0.4640(4) 0.3859(3) 0.51063(14) 0.0227(11) Uani 1 1 d . . . . .
C16 C 0.5344(4) 0.3406(3) 0.48183(14) 0.0215(10) Uani 1 1 d . . . . .
C17 C 0.6064(3) 0.3729(2) 0.45447(14) 0.0176(9) Uani 1 1 d . . . . .
C18 C 0.7044(3) 0.4400(2) 0.39182(14) 0.0189(9) Uani 1 1 d . . . . .
H18A H 0.6664 0.4363 0.3642 0.023 Uiso 1 1 calc R . . . .
H18B H 0.7594 0.4773 0.3872 0.023 Uiso 1 1 calc R . . . .
C19 C 0.8374(4) 0.3365(3) 0.40010(15) 0.0221(10) Uani 1 1 d . . . . .
C20 C 0.9010(4) 0.3689(3) 0.36185(15) 0.0226(10) Uani 1 1 d . . . . .
C21 C 0.8444(4) 0.3800(3) 0.31915(15) 0.0275(11) Uani 1 1 d . . . . .
H21A H 0.8901 0.3921 0.2953 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.7980 0.4240 0.3225 0.041 Uiso 1 1 calc GR . . . .
H21C H 0.8087 0.3311 0.3123 0.041 Uiso 1 1 calc GR . . . .
C22 C 0.9506(4) 0.4470(3) 0.37618(17) 0.0302(11) Uani 1 1 d . . . . .
H22A H 0.9838 0.4389 0.4044 0.045 Uiso 1 1 calc GR . . . .
H22B H 0.9011 0.4887 0.3794 0.045 Uiso 1 1 calc GR . . . .
H22C H 0.9985 0.4630 0.3539 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.9825(4) 0.3077(3) 0.35398(17) 0.0324(12) Uani 1 1 d . . . . .
H23A H 0.9534 0.2562 0.3465 0.049 Uiso 1 1 calc GR . . . .
H23B H 1.0219 0.3022 0.3807 0.049 Uiso 1 1 calc GR . . . .
H23C H 1.0241 0.3255 0.3297 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.6743(3) 0.3228(2) 0.43367(14) 0.0190(9) Uani 1 1 d . . . . .
C25 C 0.6706(4) 0.2406(3) 0.43898(15) 0.0245(11) Uani 1 1 d . . . . .
H25 H 0.7175 0.2071 0.4253 0.029 Uiso 1 1 calc R . . . .
C26 C 0.5977(4) 0.2094(3) 0.46438(15) 0.0276(11) Uani 1 1 d . . . . .
H26 H 0.5923 0.1534 0.4670 0.033 Uiso 1 1 calc R . . . .
C27 C 0.5312(4) 0.2576(3) 0.48645(15) 0.0268(12) Uani 1 1 d . . . . .
H27 H 0.4832 0.2341 0.5048 0.032 Uiso 1 1 calc R . . . .
C28 C 0.7082(4) 0.5200(3) 0.47953(15) 0.0202(10) Uani 1 1 d . . . . .
C29 C 0.7492(4) 0.5970(3) 0.45891(17) 0.0264(11) Uani 1 1 d . . . . .
H29A H 0.7875 0.6259 0.4809 0.040 Uiso 1 1 calc GR . . . .
H29B H 0.6951 0.6305 0.4488 0.040 Uiso 1 1 calc GR . . . .
H29C H 0.7911 0.5835 0.4339 0.040 Uiso 1 1 calc GR . . . .
C30 C 0.6429(4) 0.5419(3) 0.51835(15) 0.0281(11) Uani 1 1 d . . . . .
H30A H 0.6148 0.4935 0.5310 0.042 Uiso 1 1 calc GR . . . .
H30B H 0.5902 0.5769 0.5083 0.042 Uiso 1 1 calc GR . . . .
H30C H 0.6818 0.5694 0.5407 0.042 Uiso 1 1 calc GR . . . .
C31 C 0.7905(4) 0.4647(3) 0.49388(16) 0.0267(11) Uani 1 1 d . . . . .
H31A H 0.8328 0.4532 0.4687 0.040 Uiso 1 1 calc GR . . . .
H31B H 0.7627 0.4151 0.5051 0.040 Uiso 1 1 calc GR . . . .
H31C H 0.8289 0.4904 0.5171 0.040 Uiso 1 1 calc GR . . . .
C32 C 0.3890(4) 0.4378(2) 0.49724(14) 0.0180(9) Uani 1 1 d . . . . .
C33 C 0.6001(3) 0.8193(2) 0.30554(14) 0.0181(9) Uani 1 1 d . . . . .
C34 C 0.6632(4) 0.8721(2) 0.32739(14) 0.0189(9) Uani 1 1 d . . . . .
C35 C 0.6515(4) 0.9533(3) 0.32341(15) 0.0251(11) Uani 1 1 d . . . . .
H35 H 0.6924 0.9888 0.3392 0.030 Uiso 1 1 calc R . . . .
C36 C 0.5788(4) 0.9818(3) 0.29586(16) 0.0279(11) Uani 1 1 d . . . . .
H36 H 0.5699 1.0376 0.2929 0.034 Uiso 1 1 calc R . . . .
C37 C 0.5191(4) 0.9307(2) 0.27265(15) 0.0243(11) Uani 1 1 d . . . . .
H37 H 0.4712 0.9520 0.2533 0.029 Uiso 1 1 calc R . . . .
C38 C 0.5278(3) 0.8477(2) 0.27713(13) 0.0186(10) Uani 1 1 d . . . . .
C39 C 0.4649(3) 0.7985(3) 0.24763(14) 0.0183(10) Uani 1 1 d . . . . .
C40 C 0.4771(4) 0.8117(3) 0.20244(14) 0.0238(11) Uani 1 1 d . . . . .
H40 H 0.5231 0.8502 0.1928 0.029 Uiso 1 1 calc R . . . .
C41 C 0.4232(4) 0.7694(3) 0.17146(15) 0.0298(12) Uani 1 1 d . . . . .
H41 H 0.4362 0.7771 0.1411 0.036 Uiso 1 1 calc R . . . .
C42 C 0.3508(4) 0.7163(3) 0.18392(14) 0.0236(10) Uani 1 1 d . . . . .
H42 H 0.3137 0.6883 0.1626 0.028 Uiso 1 1 calc R . . . .
C43 C 0.3343(3) 0.7054(2) 0.22887(14) 0.0168(9) Uani 1 1 d . . . . .
C44 C 0.2859(3) 0.6301(3) 0.29143(13) 0.0179(9) Uani 1 1 d . . . . .
H44A H 0.3211 0.5787 0.2914 0.021 Uiso 1 1 calc R . . . .
H44B H 0.2256 0.6240 0.3090 0.021 Uiso 1 1 calc R . . . .
C45 C 0.2813(4) 0.7826(3) 0.34151(14) 0.0227(10) Uani 1 1 d . . . . .
C46 C 0.3459(4) 0.8504(3) 0.35880(18) 0.0346(13) Uani 1 1 d . . . . .
H46A H 0.3068 0.8855 0.3776 0.052 Uiso 1 1 calc GR . . . .
H46B H 0.3720 0.8807 0.3340 0.052 Uiso 1 1 calc GR . . . .
H46C H 0.4000 0.8281 0.3759 0.052 Uiso 1 1 calc GR . . . .
C47 C 0.2049(4) 0.8159(3) 0.30978(16) 0.0279(11) Uani 1 1 d . . . . .
H47A H 0.1642 0.7724 0.2986 0.042 Uiso 1 1 calc GR . . . .
H47B H 0.2378 0.8421 0.2851 0.042 Uiso 1 1 calc GR . . . .
H47C H 0.1637 0.8544 0.3252 0.042 Uiso 1 1 calc GR . . . .
C48 C 0.2331(4) 0.7403(3) 0.38086(16) 0.0315(12) Uani 1 1 d . . . . .
H48A H 0.1957 0.7790 0.3981 0.047 Uiso 1 1 calc GR . . . .
H48B H 0.2838 0.7165 0.3994 0.047 Uiso 1 1 calc GR . . . .
H48C H 0.1892 0.6986 0.3701 0.047 Uiso 1 1 calc GR . . . .
C49 C 0.3920(3) 0.7439(2) 0.26029(14) 0.0173(9) Uani 1 1 d . . . . .
C50 C 0.1757(3) 0.6349(3) 0.22420(14) 0.0197(10) Uani 1 1 d . . . . .
C51 C 0.0972(3) 0.5813(3) 0.24568(14) 0.0211(10) Uani 1 1 d . . . . .
C52 C 0.1368(4) 0.5012(3) 0.26164(14) 0.0236(10) Uani 1 1 d . . . . .
H52A H 0.0822 0.4669 0.2703 0.035 Uiso 1 1 calc GR . . . .
H52B H 0.1798 0.5097 0.2869 0.035 Uiso 1 1 calc GR . . . .
H52C H 0.1736 0.4757 0.2379 0.035 Uiso 1 1 calc GR . . . .
C53 C 0.0437(4) 0.6262(3) 0.28260(16) 0.0323(12) Uani 1 1 d . . . . .
H53A H 0.0206 0.6775 0.2715 0.048 Uiso 1 1 calc GR . . . .
H53B H 0.0885 0.6349 0.3072 0.048 Uiso 1 1 calc GR . . . .
H53C H -0.0123 0.5946 0.2926 0.048 Uiso 1 1 calc GR . . . .
C54 C 0.0201(4) 0.5641(3) 0.21024(15) 0.0236(10) Uani 1 1 d . . . . .
H54A H 0.0508 0.5361 0.1856 0.035 Uiso 1 1 calc GR . . . .
H54B H -0.0079 0.6142 0.1998 0.035 Uiso 1 1 calc GR . . . .
H54C H -0.0317 0.5308 0.2227 0.035 Uiso 1 1 calc GR . . . .
C55 C 0.8278(4) 0.8666(3) 0.35882(14) 0.0199(10) Uani 1 1 d . . . . .
C56 C 0.9064(3) 0.8262(2) 0.38890(15) 0.0212(10) Uani 1 1 d . . . . .
C57 C 0.9891(4) 0.8866(3) 0.39518(16) 0.0286(11) Uani 1 1 d . . . . .
H57A H 0.9633 0.9343 0.4095 0.043 Uiso 1 1 calc GR . . . .
H57B H 1.0164 0.9009 0.3665 0.043 Uiso 1 1 calc GR . . . .
H57C H 1.0403 0.8632 0.4135 0.043 Uiso 1 1 calc GR . . . .
C58 C 0.9517(4) 0.7530(3) 0.36608(18) 0.0307(12) Uani 1 1 d . . . . .
H58A H 1.0069 0.7334 0.3835 0.046 Uiso 1 1 calc GR . . . .
H58B H 0.9747 0.7680 0.3367 0.046 Uiso 1 1 calc GR . . . .
H58C H 0.9024 0.7110 0.3635 0.046 Uiso 1 1 calc GR . . . .
C59 C 0.8657(4) 0.8053(3) 0.43432(15) 0.0259(10) Uani 1 1 d . . . . .
H59A H 0.9191 0.7877 0.4534 0.039 Uiso 1 1 calc GR . . . .
H59B H 0.8175 0.7625 0.4315 0.039 Uiso 1 1 calc GR . . . .
H59C H 0.8344 0.8522 0.4471 0.039 Uiso 1 1 calc GR . . . .
C60 C 0.7060(4) 0.7534(2) 0.36581(15) 0.0192(10) Uani 1 1 d . . . . .
H60A H 0.6719 0.7527 0.3945 0.023 Uiso 1 1 calc R . . . .
H60B H 0.7644 0.7190 0.3679 0.023 Uiso 1 1 calc R . . . .
C61 C 0.7019(4) 0.6712(3) 0.27877(15) 0.0216(10) Uani 1 1 d . . . . .
C62 C 0.7513(4) 0.5981(3) 0.29943(17) 0.0269(11) Uani 1 1 d . . . . .
H62A H 0.7888 0.5698 0.2769 0.040 Uiso 1 1 calc GR . . . .
H62B H 0.7012 0.5626 0.3115 0.040 Uiso 1 1 calc GR . . . .
H62C H 0.7952 0.6152 0.3230 0.040 Uiso 1 1 calc GR . . . .
C63 C 0.7802(4) 0.7283(3) 0.26055(17) 0.0294(12) Uani 1 1 d . . . . .
H63A H 0.8229 0.7457 0.2845 0.044 Uiso 1 1 calc GR . . . .
H63B H 0.7483 0.7746 0.2473 0.044 Uiso 1 1 calc GR . . . .
H63C H 0.8192 0.7007 0.2382 0.044 Uiso 1 1 calc GR . . . .
C64 C 0.6343(4) 0.6433(3) 0.24175(15) 0.0279(11) Uani 1 1 d . . . . .
H64A H 0.6727 0.6151 0.2195 0.042 Uiso 1 1 calc GR . . . .
H64B H 0.6023 0.6894 0.2283 0.042 Uiso 1 1 calc GR . . . .
H64C H 0.5846 0.6074 0.2538 0.042 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.7980(8) . ?
Cu1 Cl1 2.3595(10) . ?
Cu1 Cl4 2.3574(10) . ?
Cu1 P1A 2.2181(13) . ?
Cu1 P0A 2.2215(13) . ?
Cu2 Cl1 2.3507(10) . ?
Cu2 P2 2.2159(13) . ?
Cu2 P3 2.2117(13) . ?
Cu2 Cl4 2.3639(10) . ?
P2 C1 1.868(5) . ?
P2 C5 1.839(5) . ?
P2 C32 1.822(4) . ?
P3 C17 1.817(4) . ?
P3 C18 1.848(4) . ?
P3 C28 1.871(5) . ?
P1A C33 1.824(4) . ?
P1A C60 1.846(5) . ?
P1A C61 1.863(5) . ?
P0A C44 1.849(5) . ?
P0A C45 1.860(5) . ?
P0A C49 1.820(4) . ?
O1 C6 1.226(6) . ?
O2 C19 1.216(5) . ?
O3 C50 1.214(6) . ?
O4 C55 1.211(5) . ?
N1 C5 1.471(6) . ?
N1 C6 1.390(6) . ?
N1 C11 1.429(7) . ?
N2 C18 1.472(5) . ?
N2 C19 1.386(6) . ?
N2 C24 1.429(6) . ?
N3 C43 1.428(6) . ?
N3 C44 1.464(5) . ?
N3 C50 1.391(6) . ?
N4 C34 1.428(6) . ?
N4 C55 1.384(6) . ?
N4 C60 1.469(5) . ?
C1 C2 1.536(7) . ?
C1 C3 1.531(7) . ?
C1 C4 1.534(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.543(8) . ?
C7 C8 1.536(7) . ?
C7 C9 1.533(7) . ?
C7 C10 1.533(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.389(7) . ?
C11 C32 1.396(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.402(6) . ?
C15 C16 1.509(7) . ?
C15 C32 1.408(7) . ?
C16 C17 1.400(6) . ?
C16 C27 1.405(6) . ?
C17 C24 1.406(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.553(7) . ?
C20 C21 1.524(7) . ?
C20 C22 1.542(7) . ?
C20 C23 1.538(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.393(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.545(6) . ?
C28 C30 1.526(7) . ?
C28 C31 1.525(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.405(6) . ?
C33 C38 1.398(6) . ?
C34 C35 1.381(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.410(6) . ?
C38 C39 1.494(6) . ?
C39 C40 1.403(6) . ?
C39 C49 1.410(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(6) . ?
C43 C49 1.399(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.536(7) . ?
C45 C47 1.530(7) . ?
C45 C48 1.541(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 C51 1.549(7) . ?
C51 C52 1.531(6) . ?
C51 C53 1.539(6) . ?
C51 C54 1.536(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.568(7) . ?
C56 C57 1.533(6) . ?
C56 C58 1.544(6) . ?
C56 C59 1.531(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.538(7) . ?
C61 C63 1.542(7) . ?
C61 C64 1.532(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

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
Cl1 Cu1 Cu2 53.41(3) . . ?
Cl4 Cu1 Cu2 53.76(3) . . ?
Cl4 Cu1 Cl1 107.16(4) . . ?
P1A Cu1 Cu2 125.72(4) . . ?
P1A Cu1 Cl1 110.32(5) . . ?
P1A Cu1 Cl4 111.41(5) . . ?
P1A Cu1 P0A 106.96(4) . . ?
P0A Cu1 Cu2 127.23(4) . . ?
P0A Cu1 Cl1 113.87(5) . . ?
P0A Cu1 Cl4 107.14(5) . . ?
Cl1 Cu2 Cu1 53.70(3) . . ?
Cl1 Cu2 Cl4 107.23(4) . . ?
P2 Cu2 Cu1 127.23(4) . . ?
P2 Cu2 Cl1 108.96(5) . . ?
P2 Cu2 Cl4 111.97(5) . . ?
P3 Cu2 Cu1 125.22(4) . . ?
P3 Cu2 Cl1 113.93(5) . . ?
P3 Cu2 P2 107.50(4) . . ?
P3 Cu2 Cl4 107.32(5) . . ?
Cl4 Cu2 Cu1 53.55(3) . . ?
Cu2 Cl1 Cu1 72.89(3) . . ?
C1 P2 Cu2 122.99(16) . . ?
C5 P2 Cu2 111.52(15) . . ?
C5 P2 C1 106.6(2) . . ?
C32 P2 Cu2 113.87(16) . . ?
C32 P2 C1 107.0(2) . . ?
C32 P2 C5 89.7(2) . . ?
C17 P3 Cu2 114.44(16) . . ?
C17 P3 C18 90.0(2) . . ?
C17 P3 C28 105.8(2) . . ?
C18 P3 Cu2 111.11(15) . . ?
C18 P3 C28 107.0(2) . . ?
C28 P3 Cu2 123.28(15) . . ?
Cu1 Cl4 Cu2 72.69(3) . . ?
C33 P1A Cu1 112.69(16) . . ?
C33 P1A C60 89.7(2) . . ?
C33 P1A C61 107.3(2) . . ?
C60 P1A Cu1 111.76(15) . . ?
C60 P1A C61 107.4(2) . . ?
C61 P1A Cu1 122.91(15) . . ?
C44 P0A Cu1 111.50(15) . . ?
C44 P0A C45 107.1(2) . . ?
C45 P0A Cu1 122.88(15) . . ?
C49 P0A Cu1 112.93(16) . . ?
C49 P0A C44 89.51(19) . . ?
C49 P0A C45 107.7(2) . . ?
C6 N1 C5 124.6(4) . . ?
C6 N1 C11 123.6(4) . . ?
C11 N1 C5 111.2(4) . . ?
C19 N2 C18 124.7(4) . . ?
C19 N2 C24 122.3(4) . . ?
C24 N2 C18 110.6(4) . . ?
C43 N3 C44 110.8(3) . . ?
C50 N3 C43 123.0(4) . . ?
C50 N3 C44 125.9(4) . . ?
C34 N4 C60 110.9(4) . . ?
C55 N4 C34 121.2(4) . . ?
C55 N4 C60 125.9(4) . . ?
C2 C1 P2 106.9(3) . . ?
C3 C1 P2 113.1(3) . . ?
C3 C1 C2 111.0(4) . . ?
C3 C1 C4 110.5(4) . . ?
C4 C1 P2 105.7(3) . . ?
C4 C1 C2 109.4(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 110.2 . . ?
P2 C5 H5B 110.2 . . ?
N1 C5 P2 107.5(3) . . ?
N1 C5 H5A 110.2 . . ?
N1 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
O1 C6 N1 117.9(5) . . ?
O1 C6 C7 120.5(5) . . ?
N1 C6 C7 121.6(4) . . ?
C8 C7 C6 106.7(5) . . ?
C9 C7 C6 109.1(4) . . ?
C9 C7 C8 107.5(4) . . ?
C10 C7 C6 115.0(4) . . ?
C10 C7 C8 106.9(4) . . ?
C10 C7 C9 111.3(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 123.9(4) . . ?
C12 C11 C32 121.1(5) . . ?
C32 C11 N1 115.0(4) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.6(5) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.3(5) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 115.1(4) . . ?
C14 C15 C32 117.1(4) . . ?
C32 C15 C16 127.6(4) . . ?
C17 C16 C15 126.8(4) . . ?
C17 C16 C27 117.8(4) . . ?
C27 C16 C15 115.1(4) . . ?
C16 C17 P3 129.9(3) . . ?
C16 C17 C24 120.1(4) . . ?
C24 C17 P3 109.9(3) . . ?
P3 C18 H18A 110.4 . . ?
P3 C18 H18B 110.4 . . ?
N2 C18 P3 106.8(3) . . ?
N2 C18 H18A 110.4 . . ?
N2 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
O2 C19 N2 119.7(5) . . ?
O2 C19 C20 120.2(4) . . ?
N2 C19 C20 120.1(4) . . ?
C21 C20 C19 113.4(4) . . ?
C21 C20 C22 111.2(4) . . ?
C21 C20 C23 108.5(4) . . ?
C22 C20 C19 109.6(4) . . ?
C23 C20 C19 106.7(4) . . ?
C23 C20 C22 107.2(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 N2 115.6(4) . . ?
C25 C24 N2 123.0(4) . . ?
C25 C24 C17 121.3(5) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 C24 118.2(5) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(4) . . ?
C27 C26 H26 119.1 . . ?
C16 C27 H27 119.7 . . ?
C26 C27 C16 120.7(5) . . ?
C26 C27 H27 119.7 . . ?
C29 C28 P3 106.2(3) . . ?
C30 C28 P3 106.1(3) . . ?
C30 C28 C29 109.0(4) . . ?
C31 C28 P3 113.3(3) . . ?
C31 C28 C29 111.0(4) . . ?
C31 C28 C30 111.0(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C32 P2 110.9(3) . . ?
C11 C32 C15 120.7(4) . . ?
C15 C32 P2 128.4(3) . . ?
C34 C33 P1A 110.8(3) . . ?
C38 C33 P1A 128.2(3) . . ?
C38 C33 C34 120.8(4) . . ?
C33 C34 N4 114.9(4) . . ?
C35 C34 N4 124.3(4) . . ?
C35 C34 C33 120.8(4) . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.6(4) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.2(4) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(4) . . ?
C38 C37 H37 119.4 . . ?
C33 C38 C37 117.2(4) . . ?
C33 C38 C39 126.2(4) . . ?
C37 C38 C39 116.2(4) . . ?
C40 C39 C38 115.6(4) . . ?
C40 C39 C49 117.1(4) . . ?
C49 C39 C38 127.2(4) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.3(4) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.5(4) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 121.1 . . ?
C41 C42 C43 117.9(4) . . ?
C43 C42 H42 121.1 . . ?
C42 C43 N3 124.0(4) . . ?
C42 C43 C49 121.1(4) . . ?
C49 C43 N3 114.9(4) . . ?
P0A C44 H44A 110.1 . . ?
P0A C44 H44B 110.1 . . ?
N3 C44 P0A 108.0(3) . . ?
N3 C44 H44A 110.1 . . ?
N3 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C46 C45 P0A 107.0(3) . . ?
C46 C45 C48 108.8(4) . . ?
C47 C45 P0A 113.0(3) . . ?
C47 C45 C46 109.8(4) . . ?
C47 C45 C48 111.5(4) . . ?
C48 C45 P0A 106.5(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 C49 P0A 127.8(3) . . ?
C43 C49 P0A 111.1(3) . . ?
C43 C49 C39 121.0(4) . . ?
O3 C50 N3 119.4(4) . . ?
O3 C50 C51 119.8(4) . . ?
N3 C50 C51 120.8(4) . . ?
C52 C51 C50 113.6(4) . . ?
C52 C51 C53 111.6(4) . . ?
C52 C51 C54 107.5(4) . . ?
C53 C51 C50 110.6(4) . . ?
C54 C51 C50 106.9(4) . . ?
C54 C51 C53 106.1(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O4 C55 N4 119.9(4) . . ?
O4 C55 C56 118.9(4) . . ?
N4 C55 C56 121.1(4) . . ?
C57 C56 C55 106.9(4) . . ?
C57 C56 C58 106.8(4) . . ?
C58 C56 C55 111.1(4) . . ?
C59 C56 C55 112.1(4) . . ?
C59 C56 C57 108.0(4) . . ?
C59 C56 C58 111.7(4) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
P1A C60 H60A 110.1 . . ?
P1A C60 H60B 110.1 . . ?
N4 C60 P1A 107.8(3) . . ?
N4 C60 H60A 110.1 . . ?
N4 C60 H60B 110.1 . . ?
H60A C60 H60B 108.5 . . ?
C62 C61 P1A 107.1(3) . . ?
C62 C61 C63 109.9(4) . . ?
C63 C61 P1A 113.3(3) . . ?
C64 C61 P1A 107.5(3) . . ?
C64 C61 C62 108.7(4) . . ?
C64 C61 C63 110.3(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.210 -0.096 0.873 194.1 44.3 ?
2 0.290 0.096 0.373 194.1 46.4 ?
3 0.008 0.345 0.235 24.3 0.0 ?
4 -0.210 0.404 0.627 194.1 46.4 ?
5 -0.290 0.596 0.127 194.1 44.2 ?
6 -0.008 0.845 0.265 24.3 0.0 ?
7 0.177 0.233 0.971 9.6 0.0 ?
8 0.188 0.605 0.784 9.4 0.0 ?
9 0.312 0.395 0.284 9.4 0.0 ?
10 0.323 0.767 0.471 9.6 0.0 ?
11 0.492 0.655 0.735 24.3 0.0 ?
12 0.508 0.155 0.765 24.3 0.0 ?
13 0.677 0.267 0.029 9.6 0.0 ?
14 0.688 0.895 0.216 9.4 0.0 ?
15 0.812 0.105 0.716 9.4 0.0 ?
16 0.823 0.733 0.529 9.6 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
