# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1564704'
_audit_update_record             
;
2017-08-29 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H49 B Cu F4 N5 O P2'
_chemical_formula_weight         924.21

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.6511(6)
_cell_length_b                   12.0536(6)
_cell_length_c                   17.6908(8)
_cell_angle_alpha                74.6690(10)
_cell_angle_beta                 84.7700(10)
_cell_angle_gamma                76.6300(10)
_cell_volume                     2329.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9752
_cell_measurement_theta_min      2.888
_cell_measurement_theta_max      28.000

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8560
_exptl_absorpt_correction_T_max  0.8754
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      299(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  'D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48519
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         28.23
_reflns_number_total             11438
_reflns_number_gt                7915
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0859P)²+0.7892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11438
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30629(3) 0.26417(3) 0.249976(16) 0.03856(11) Uani 1 1 d . . .
P1 P 0.28235(5) 0.28586(5) 0.12117(3) 0.03351(15) Uani 1 1 d . . .
P2 P 0.43170(6) 0.34076(6) 0.30175(4) 0.04169(17) Uani 1 1 d . . .
N1 N 0.37550(19) 0.07284(18) 0.29785(12) 0.0427(5) Uani 1 1 d . . .
N2 N 0.17206(18) 0.21829(17) 0.33273(11) 0.0376(4) Uani 1 1 d . . .
N3 N 0.3239(2) -0.0895(2) 0.39292(15) 0.0560(6) Uani 1 1 d . . .
N4 N 0.1245(2) 0.0747(2) 0.43246(14) 0.0514(6) Uani 1 1 d . . .
N5 N 0.0456(2) 0.1778(2) 0.42753(14) 0.0523(6) Uani 1 1 d . . .
H5A H -0.0149 0.1874 0.4587 0.063 Uiso 1 1 calc R . .
C1 C 0.4741(2) 0.0011(3) 0.27989(17) 0.0513(7) Uani 1 1 d . . .
H1A H 0.5256 0.0318 0.2410 0.062 Uiso 1 1 calc R . .
C2 C 0.5012(3) -0.1161(3) 0.31711(19) 0.0618(8) Uani 1 1 d . . .
H2A H 0.5706 -0.1650 0.3048 0.074 Uiso 1 1 calc R . .
C3 C 0.4224(3) -0.1586(3) 0.3733(2) 0.0676(9) Uani 1 1 d . . .
H3A H 0.4383 -0.2384 0.3986 0.081 Uiso 1 1 calc R . .
C4 C 0.3048(2) 0.0231(2) 0.35430(14) 0.0398(5) Uani 1 1 d . . .
C5 C 0.1989(2) 0.1034(2) 0.37403(14) 0.0385(5) Uani 1 1 d . . .
C6 C 0.0732(2) 0.2630(2) 0.36818(15) 0.0434(6) Uani 1 1 d . A .
C7 C 0.0017(3) 0.3866(3) 0.3452(2) 0.0610(8) Uani 1 1 d . . .
C8 C 0.0863(10) 0.4695(8) 0.3226(6) 0.080(3) Uani 0.50 1 d P A 1
H8A H 0.1180 0.4701 0.2706 0.119 Uiso 0.50 1 calc PR A 1
H8B H 0.1495 0.4433 0.3588 0.119 Uiso 0.50 1 calc PR A 1
H8C H 0.0449 0.5476 0.3243 0.119 Uiso 0.50 1 calc PR A 1
C8' C 0.0518(12) 0.4613(11) 0.2825(9) 0.169(9) Uani 0.50 1 d P A 2
H8'A H 0.0568 0.4325 0.2364 0.254 Uiso 0.50 1 calc PR A 2
H8'B H 0.1294 0.4630 0.2956 0.254 Uiso 0.50 1 calc PR A 2
H8'C H 0.0033 0.5395 0.2728 0.254 Uiso 0.50 1 calc PR A 2
C9 C -0.0555(7) 0.3924(6) 0.2635(5) 0.082(2) Uani 0.50 1 d P A 1
H9A H -0.0077 0.3335 0.2398 0.122 Uiso 0.50 1 calc PR A 1
H9B H -0.0587 0.4690 0.2285 0.122 Uiso 0.50 1 calc PR A 1
H9C H -0.1339 0.3783 0.2739 0.122 Uiso 0.50 1 calc PR A 1
C9' C -0.1259(8) 0.3847(8) 0.3405(8) 0.106(4) Uani 0.50 1 d P A 2
H9'A H -0.1355 0.3549 0.2968 0.159 Uiso 0.50 1 calc PR A 2
H9'B H -0.1729 0.4631 0.3338 0.159 Uiso 0.50 1 calc PR A 2
H9'C H -0.1508 0.3348 0.3880 0.159 Uiso 0.50 1 calc PR A 2
C10 C -0.0932(13) 0.4141(10) 0.4007(8) 0.151(7) Uani 0.50 1 d P A 1
H10A H -0.1637 0.3968 0.3868 0.226 Uiso 0.50 1 calc PR A 1
H10B H -0.1070 0.4962 0.3995 0.226 Uiso 0.50 1 calc PR A 1
H10C H -0.0718 0.3676 0.4525 0.226 Uiso 0.50 1 calc PR A 1
C10' C -0.0006(10) 0.4383(7) 0.4217(7) 0.099(3) Uani 0.50 1 d P A 2
H10D H 0.0659 0.3948 0.4532 0.148 Uiso 0.50 1 calc PR A 2
H10E H -0.0722 0.4305 0.4521 0.148 Uiso 0.50 1 calc PR A 2
H10F H 0.0033 0.5199 0.4050 0.148 Uiso 0.50 1 calc PR A 2
C11 C 0.4286(2) 0.2457(2) 0.07725(14) 0.0371(5) Uani 1 1 d . . .
C12 C 0.4968(2) 0.3297(3) 0.05249(16) 0.0493(6) Uani 1 1 d . . .
H12A H 0.4643 0.4076 0.0530 0.059 Uiso 1 1 calc R . .
C13 C 0.6123(3) 0.2985(3) 0.02708(19) 0.0627(8) Uani 1 1 d . . .
H13A H 0.6566 0.3560 0.0095 0.075 Uiso 1 1 calc R . .
C14 C 0.6620(3) 0.1847(3) 0.0275(2) 0.0684(9) Uani 1 1 d . . .
H14A H 0.7406 0.1643 0.0114 0.082 Uiso 1 1 calc R . .
C15 C 0.5962(3) 0.0994(3) 0.0516(2) 0.0668(9) Uani 1 1 d . . .
H15A H 0.6300 0.0215 0.0516 0.080 Uiso 1 1 calc R . .
C16 C 0.4792(2) 0.1304(3) 0.07607(17) 0.0519(7) Uani 1 1 d . . .
H16A H 0.4344 0.0732 0.0918 0.062 Uiso 1 1 calc R . .
C17 C 0.2027(2) 0.1819(2) 0.10287(14) 0.0365(5) Uani 1 1 d . . .
C18 C 0.1413(2) 0.1221(3) 0.16478(16) 0.0488(6) Uani 1 1 d . . .
H18A H 0.1412 0.1358 0.2141 0.059 Uiso 1 1 calc R . .
C19 C 0.0802(3) 0.0420(3) 0.15418(19) 0.0633(8) Uani 1 1 d . . .
H19A H 0.0393 0.0022 0.1963 0.076 Uiso 1 1 calc R . .
C20 C 0.0800(3) 0.0215(3) 0.0818(2) 0.0620(8) Uani 1 1 d . . .
H20A H 0.0398 -0.0331 0.0749 0.074 Uiso 1 1 calc R . .
C21 C 0.1395(3) 0.0817(3) 0.01903(19) 0.0578(8) Uani 1 1 d . . .
H21A H 0.1389 0.0681 -0.0303 0.069 Uiso 1 1 calc R . .
C22 C 0.1998(2) 0.1619(3) 0.02963(16) 0.0475(6) Uani 1 1 d . . .
H22A H 0.2390 0.2030 -0.0129 0.057 Uiso 1 1 calc R . .
C23 C 0.2170(2) 0.4256(2) 0.05424(15) 0.0417(6) Uani 1 1 d . . .
C24 C 0.2359(3) 0.4467(3) -0.02602(17) 0.0597(8) Uani 1 1 d . . .
H24A H 0.2876 0.3909 -0.0474 0.072 Uiso 1 1 calc R . .
C25 C 0.1776(4) 0.5510(3) -0.0746(2) 0.0776(11) Uani 1 1 d . . .
H25A H 0.1899 0.5646 -0.1287 0.093 Uiso 1 1 calc R . .
C26 C 0.1020(3) 0.6340(3) -0.0435(3) 0.0822(12) Uani 1 1 d . . .
H26A H 0.0629 0.7037 -0.0763 0.099 Uiso 1 1 calc R . .
C27 C 0.0847(3) 0.6142(3) 0.0349(3) 0.0816(12) Uani 1 1 d . . .
H27A H 0.0333 0.6706 0.0559 0.098 Uiso 1 1 calc R . .
C28 C 0.1425(3) 0.5111(3) 0.0842(2) 0.0595(8) Uani 1 1 d . . .
H28A H 0.1309 0.4994 0.1382 0.071 Uiso 1 1 calc R . .
C29 C 0.5780(2) 0.2438(3) 0.31181(16) 0.0478(6) Uani 1 1 d . . .
C30 C 0.6312(3) 0.1896(3) 0.38293(19) 0.0671(9) Uani 1 1 d . . .
H30A H 0.5942 0.2054 0.4289 0.081 Uiso 1 1 calc R . .
C31 C 0.7394(4) 0.1118(4) 0.3856(2) 0.0915(13) Uani 1 1 d . . .
H31A H 0.7746 0.0750 0.4336 0.110 Uiso 1 1 calc R . .
C32 C 0.7948(4) 0.0887(4) 0.3187(3) 0.0931(13) Uani 1 1 d . . .
H32A H 0.8674 0.0359 0.3211 0.112 Uiso 1 1 calc R . .
C33 C 0.7440(3) 0.1429(4) 0.2479(2) 0.0864(12) Uani 1 1 d . . .
H33A H 0.7821 0.1276 0.2020 0.104 Uiso 1 1 calc R . .
C34 C 0.6362(3) 0.2201(3) 0.24494(19) 0.0679(9) Uani 1 1 d . . .
H34A H 0.6021 0.2571 0.1966 0.081 Uiso 1 1 calc R . .
C35 C 0.4606(3) 0.4835(3) 0.25065(15) 0.0487(6) Uani 1 1 d . . .
C36 C 0.5694(3) 0.5118(3) 0.2508(2) 0.0728(10) Uani 1 1 d . . .
H36A H 0.6314 0.4554 0.2769 0.087 Uiso 1 1 calc R . .
C37 C 0.5868(4) 0.6226(4) 0.2126(3) 0.0960(14) Uani 1 1 d . . .
H37A H 0.6606 0.6399 0.2123 0.115 Uiso 1 1 calc R . .
C38 C 0.4966(5) 0.7059(4) 0.1758(3) 0.0952(14) Uani 1 1 d . . .
H38A H 0.5086 0.7807 0.1505 0.114 Uiso 1 1 calc R . .
C39 C 0.3868(5) 0.6812(4) 0.1753(2) 0.0882(12) Uani 1 1 d . . .
H39A H 0.3247 0.7389 0.1504 0.106 Uiso 1 1 calc R . .
C40 C 0.3706(3) 0.5685(3) 0.21266(19) 0.0682(9) Uani 1 1 d . . .
H40A H 0.2973 0.5508 0.2117 0.082 Uiso 1 1 calc R . .
C41 C 0.3878(2) 0.3549(3) 0.40119(15) 0.0491(6) Uani 1 1 d . . .
C42 C 0.3876(4) 0.4534(3) 0.4261(2) 0.0752(10) Uani 1 1 d . . .
H42A H 0.4145 0.5164 0.3925 0.090 Uiso 1 1 calc R . .
C43 C 0.3472(5) 0.4591(4) 0.5020(3) 0.1055(17) Uani 1 1 d . . .
H43A H 0.3464 0.5268 0.5180 0.127 Uiso 1 1 calc R . .
C44 C 0.3097(4) 0.3695(5) 0.5521(2) 0.0972(16) Uani 1 1 d . . .
H44A H 0.2838 0.3748 0.6026 0.117 Uiso 1 1 calc R . .
C45 C 0.3093(3) 0.2700(5) 0.5291(2) 0.0854(13) Uani 1 1 d . . .
H45A H 0.2829 0.2075 0.5636 0.102 Uiso 1 1 calc R . .
C46 C 0.3486(3) 0.2631(4) 0.45360(17) 0.0690(9) Uani 1 1 d . . .
H46A H 0.3486 0.1952 0.4380 0.083 Uiso 1 1 calc R . .
F1 F 0.2767(3) 0.1480(3) 0.8214(2) 0.1636(16) Uani 1 1 d . . .
F2 F 0.1016(4) 0.1320(5) 0.8070(3) 0.207(2) Uani 1 1 d . . .
F3 F 0.1884(4) 0.2539(5) 0.7165(2) 0.207(2) Uani 1 1 d . . .
F4 F 0.1351(6) 0.2849(4) 0.8240(3) 0.226(2) Uani 1 1 d . . .
B1 B 0.1735(4) 0.1993(4) 0.7876(3) 0.0671(10) Uani 1 1 d . . .
O1 O 0.1230(3) 0.7990(3) 0.45561(16) 0.0825(8) Uani 1 1 d . . .
C47 C 0.1454(6) 0.7492(6) 0.3307(4) 0.136(2) Uani 1 1 d . . .
H47A H 0.1022 0.7566 0.2852 0.203 Uiso 1 1 calc R . .
H47B H 0.1742 0.6674 0.3552 0.203 Uiso 1 1 calc R . .
H47C H 0.2108 0.7872 0.3152 0.203 Uiso 1 1 calc R . .
C48 C 0.0701(5) 0.8032(5) 0.3843(3) 0.1195(17) Uani 1 1 d . . .
H48A H 0.0033 0.7657 0.3978 0.143 Uiso 1 1 calc R . .
H48B H 0.0400 0.8851 0.3580 0.143 Uiso 1 1 calc R . .
H1B H 0.166(4) 0.842(4) 0.451(3) 0.093(16) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.109(2) . ?
Cu1 N1 2.218(2) . ?
Cu1 P1 2.2596(6) . ?
Cu1 P2 2.2674(7) . ?
P1 C11 1.821(2) . ?
P1 C23 1.826(2) . ?
P1 C17 1.829(2) . ?
P2 C35 1.812(3) . ?
P2 C29 1.824(3) . ?
P2 C41 1.828(3) . ?
N1 C1 1.337(3) . ?
N1 C4 1.340(3) . ?
N2 C6 1.330(3) . ?
N2 C5 1.362(3) . ?
N3 C4 1.326(3) . ?
N3 C3 1.330(4) . ?
N4 C5 1.313(3) . ?
N4 N5 1.352(3) . ?
N5 C6 1.335(3) . ?
N5 H5A 0.8600 . ?
C1 C2 1.366(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.370(5) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.459(3) . ?
C6 C7 1.498(4) . ?
C7 C8' 1.407(11) . ?
C7 C10 1.449(9) . ?
C7 C9' 1.502(9) . ?
C7 C8 1.518(11) . ?
C7 C9 1.624(9) . ?
C7 C10' 1.629(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11 C16 1.383(4) . ?
C11 C12 1.386(4) . ?
C12 C13 1.378(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.359(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.379(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.389(4) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.381(3) . ?
C17 C22 1.384(4) . ?
C18 C19 1.382(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.367(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.381(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.377(4) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C28 1.374(4) . ?
C23 C24 1.381(4) . ?
C24 C25 1.386(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.370(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.347(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.380(5) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C34 1.373(4) . ?
C29 C30 1.384(4) . ?
C30 C31 1.383(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.358(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.368(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.375(5) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C40 1.367(5) . ?
C35 C36 1.387(4) . ?
C36 C37 1.379(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.353(7) . ?
C37 H37A 0.9300 . ?
C38 C39 1.379(7) . ?
C38 H38A 0.9300 . ?
C39 C40 1.393(5) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.371(5) . ?
C41 C46 1.381(4) . ?
C42 C43 1.395(5) . ?
C42 H42A 0.9300 . ?
C43 C44 1.337(7) . ?
C43 H43A 0.9300 . ?
C44 C45 1.365(7) . ?
C44 H44A 0.9300 . ?
C45 C46 1.389(5) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
F1 B1 1.334(5) . ?
F2 B1 1.262(5) . ?
F3 B1 1.272(5) . ?
F4 B1 1.329(6) . ?
O1 C48 1.438(6) . ?
O1 H1B 0.79(4) . ?
C47 C48 1.415(7) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 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
N2 Cu1 N1 78.21(8) . . ?
N2 Cu1 P1 119.97(6) . . ?
N1 Cu1 P1 105.05(6) . . ?
N2 Cu1 P2 110.66(6) . . ?
N1 Cu1 P2 100.94(6) . . ?
P1 Cu1 P2 126.45(3) . . ?
C11 P1 C23 103.36(11) . . ?
C11 P1 C17 103.89(11) . . ?
C23 P1 C17 103.68(11) . . ?
C11 P1 Cu1 107.05(8) . . ?
C23 P1 Cu1 123.68(9) . . ?
C17 P1 Cu1 113.19(8) . . ?
C35 P2 C29 103.76(13) . . ?
C35 P2 C41 104.03(13) . . ?
C29 P2 C41 104.29(13) . . ?
C35 P2 Cu1 119.30(9) . . ?
C29 P2 Cu1 110.82(9) . . ?
C41 P2 Cu1 113.21(9) . . ?
C1 N1 C4 116.1(2) . . ?
C1 N1 Cu1 130.96(18) . . ?
C4 N1 Cu1 112.92(16) . . ?
C6 N2 C5 103.6(2) . . ?
C6 N2 Cu1 143.19(17) . . ?
C5 N2 Cu1 112.56(16) . . ?
C4 N3 C3 116.4(2) . . ?
C5 N4 N5 102.0(2) . . ?
C6 N5 N4 111.5(2) . . ?
C6 N5 H5A 124.2 . . ?
N4 N5 H5A 124.2 . . ?
N1 C1 C2 121.9(3) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C1 C2 C3 117.5(3) . . ?
C1 C2 H2A 121.3 . . ?
C3 C2 H2A 121.3 . . ?
N3 C3 C2 122.2(3) . . ?
N3 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
N3 C4 N1 125.9(2) . . ?
N3 C4 C5 118.8(2) . . ?
N1 C4 C5 115.2(2) . . ?
N4 C5 N2 114.5(2) . . ?
N4 C5 C4 124.6(2) . . ?
N2 C5 C4 120.8(2) . . ?
N2 C6 N5 108.4(2) . . ?
N2 C6 C7 126.7(2) . . ?
N5 C6 C7 124.9(2) . . ?
C8' C7 C10 130.3(7) . . ?
C8' C7 C6 114.1(5) . . ?
C10 C7 C6 114.2(5) . . ?
C8' C7 C9' 117.5(9) . . ?
C10 C7 C9' 53.1(8) . . ?
C6 C7 C9' 109.8(4) . . ?
C8' C7 C8 34.9(9) . . ?
C10 C7 C8 116.4(9) . . ?
C6 C7 C8 108.0(4) . . ?
C9' C7 C8 141.2(6) . . ?
C8' C7 C9 70.2(9) . . ?
C10 C7 C9 108.6(9) . . ?
C6 C7 C9 103.4(4) . . ?
C9' C7 C9 57.9(6) . . ?
C8 C7 C9 105.1(5) . . ?
C8' C7 C10' 106.8(9) . . ?
C10 C7 C10' 49.2(8) . . ?
C6 C7 C10' 105.1(4) . . ?
C9' C7 C10' 102.0(6) . . ?
C8 C7 C10' 75.8(6) . . ?
C9 C7 C10' 149.7(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8' H8'A 109.5 . . ?
C7 C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C7 C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9' H9'A 109.5 . . ?
C7 C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C7 C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10' H10D 109.5 . . ?
C7 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C16 C11 C12 118.5(2) . . ?
C16 C11 P1 121.68(19) . . ?
C12 C11 P1 119.4(2) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C11 C16 C15 120.7(3) . . ?
C11 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C22 118.7(2) . . ?
C18 C17 P1 118.41(19) . . ?
C22 C17 P1 122.92(19) . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22A 119.6 . . ?
C17 C22 H22A 119.6 . . ?
C28 C23 C24 118.6(3) . . ?
C28 C23 P1 119.1(2) . . ?
C24 C23 P1 122.3(2) . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C23 C28 C27 120.6(3) . . ?
C23 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C34 C29 C30 118.4(3) . . ?
C34 C29 P2 117.7(2) . . ?
C30 C29 P2 123.8(2) . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C30 120.5(4) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C32 C33 C34 119.6(4) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C29 C34 C33 121.3(3) . . ?
C29 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
C40 C35 C36 118.4(3) . . ?
C40 C35 P2 118.9(2) . . ?
C36 C35 P2 122.7(3) . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C38 C39 C40 118.9(4) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
C35 C40 C39 121.2(4) . . ?
C35 C40 H40A 119.4 . . ?
C39 C40 H40A 119.4 . . ?
C42 C41 C46 117.9(3) . . ?
C42 C41 P2 123.7(2) . . ?
C46 C41 P2 118.4(2) . . ?
C41 C42 C43 120.0(4) . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C44 C43 C42 121.5(4) . . ?
C44 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
C43 C44 C45 119.9(4) . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C44 C45 C46 119.4(4) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
C41 C46 C45 121.4(4) . . ?
C41 C46 H46A 119.3 . . ?
C45 C46 H46A 119.3 . . ?
F2 B1 F3 121.6(5) . . ?
F2 B1 F4 106.0(5) . . ?
F3 B1 F4 103.9(5) . . ?
F2 B1 F1 110.8(4) . . ?
F3 B1 F1 111.1(4) . . ?
F4 B1 F1 100.8(5) . . ?
C48 O1 H1B 114(3) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47 C48 O1 115.7(5) . . ?
C47 C48 H48A 108.3 . . ?
O1 C48 H48A 108.3 . . ?
C47 C48 H48B 108.3 . . ?
O1 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 P1 C11 -149.82(11) . . . . ?
N1 Cu1 P1 C11 -64.93(10) . . . . ?
P2 Cu1 P1 C11 51.36(9) . . . . ?
N2 Cu1 P1 C23 90.54(12) . . . . ?
N1 Cu1 P1 C23 175.43(11) . . . . ?
P2 Cu1 P1 C23 -68.28(10) . . . . ?
N2 Cu1 P1 C17 -35.95(11) . . . . ?
N1 Cu1 P1 C17 48.94(11) . . . . ?
P2 Cu1 P1 C17 165.23(9) . . . . ?
N2 Cu1 P2 C35 -126.05(12) . . . . ?
N1 Cu1 P2 C35 152.55(12) . . . . ?
P1 Cu1 P2 C35 34.41(12) . . . . ?
N2 Cu1 P2 C29 113.61(11) . . . . ?
N1 Cu1 P2 C29 32.21(11) . . . . ?
P1 Cu1 P2 C29 -85.93(10) . . . . ?
N2 Cu1 P2 C41 -3.16(12) . . . . ?
N1 Cu1 P2 C41 -84.56(12) . . . . ?
P1 Cu1 P2 C41 157.30(11) . . . . ?
N2 Cu1 N1 C1 178.7(3) . . . . ?
P1 Cu1 N1 C1 60.5(2) . . . . ?
P2 Cu1 N1 C1 -72.3(2) . . . . ?
N2 Cu1 N1 C4 -1.44(17) . . . . ?
P1 Cu1 N1 C4 -119.62(17) . . . . ?
P2 Cu1 N1 C4 107.64(17) . . . . ?
N1 Cu1 N2 C6 172.0(3) . . . . ?
P1 Cu1 N2 C6 -87.3(3) . . . . ?
P2 Cu1 N2 C6 74.6(3) . . . . ?
N1 Cu1 N2 C5 3.75(16) . . . . ?
P1 Cu1 N2 C5 104.46(16) . . . . ?
P2 Cu1 N2 C5 -93.64(16) . . . . ?
C5 N4 N5 C6 0.2(3) . . . . ?
C4 N1 C1 C2 -0.2(4) . . . . ?
Cu1 N1 C1 C2 179.7(2) . . . . ?
N1 C1 C2 C3 1.0(5) . . . . ?
C4 N3 C3 C2 0.9(5) . . . . ?
C1 C2 C3 N3 -1.4(6) . . . . ?
C3 N3 C4 N1 0.0(4) . . . . ?
C3 N3 C4 C5 -179.2(3) . . . . ?
C1 N1 C4 N3 -0.3(4) . . . . ?
Cu1 N1 C4 N3 179.8(2) . . . . ?
C1 N1 C4 C5 178.9(2) . . . . ?
Cu1 N1 C4 C5 -1.0(3) . . . . ?
N5 N4 C5 N2 0.2(3) . . . . ?
N5 N4 C5 C4 178.2(2) . . . . ?
C6 N2 C5 N4 -0.5(3) . . . . ?
Cu1 N2 C5 N4 172.23(19) . . . . ?
C6 N2 C5 C4 -178.6(2) . . . . ?
Cu1 N2 C5 C4 -5.9(3) . . . . ?
N3 C4 C5 N4 6.1(4) . . . . ?
N1 C4 C5 N4 -173.2(2) . . . . ?
N3 C4 C5 N2 -176.0(2) . . . . ?
N1 C4 C5 N2 4.7(4) . . . . ?
C5 N2 C6 N5 0.6(3) . . . . ?
Cu1 N2 C6 N5 -168.2(2) . . . . ?
C5 N2 C6 C7 -177.8(3) . . . . ?
Cu1 N2 C6 C7 13.4(5) . . . . ?
N4 N5 C6 N2 -0.5(3) . . . . ?
N4 N5 C6 C7 177.9(3) . . . . ?
N2 C6 C7 C8' -4.3(11) . . . . ?
N5 C6 C7 C8' 177.6(10) . . . . ?
N2 C6 C7 C10 -172.5(10) . . . . ?
N5 C6 C7 C10 9.4(11) . . . . ?
N2 C6 C7 C9' 130.1(6) . . . . ?
N5 C6 C7 C9' -48.0(7) . . . . ?
N2 C6 C7 C8 -41.3(6) . . . . ?
N5 C6 C7 C8 140.6(5) . . . . ?
N2 C6 C7 C9 69.7(5) . . . . ?
N5 C6 C7 C9 -108.4(4) . . . . ?
N2 C6 C7 C10' -120.9(5) . . . . ?
N5 C6 C7 C10' 61.0(6) . . . . ?
C23 P1 C11 C16 -140.8(2) . . . . ?
C17 P1 C11 C16 -32.8(2) . . . . ?
Cu1 P1 C11 C16 87.2(2) . . . . ?
C23 P1 C11 C12 46.8(2) . . . . ?
C17 P1 C11 C12 154.8(2) . . . . ?
Cu1 P1 C11 C12 -85.2(2) . . . . ?
C16 C11 C12 C13 0.2(4) . . . . ?
P1 C11 C12 C13 172.8(2) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C12 C13 C14 C15 1.5(5) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C12 C11 C16 C15 0.9(4) . . . . ?
P1 C11 C16 C15 -171.6(2) . . . . ?
C14 C15 C16 C11 -0.8(5) . . . . ?
C11 P1 C17 C18 130.9(2) . . . . ?
C23 P1 C17 C18 -121.3(2) . . . . ?
Cu1 P1 C17 C18 15.2(2) . . . . ?
C11 P1 C17 C22 -50.0(2) . . . . ?
C23 P1 C17 C22 57.8(2) . . . . ?
Cu1 P1 C17 C22 -165.75(19) . . . . ?
C22 C17 C18 C19 1.3(4) . . . . ?
P1 C17 C18 C19 -179.6(2) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C20 C21 C22 C17 0.8(5) . . . . ?
C18 C17 C22 C21 -1.6(4) . . . . ?
P1 C17 C22 C21 179.3(2) . . . . ?
C11 P1 C23 C28 -144.9(2) . . . . ?
C17 P1 C23 C28 106.9(2) . . . . ?
Cu1 P1 C23 C28 -23.6(3) . . . . ?
C11 P1 C23 C24 37.9(3) . . . . ?
C17 P1 C23 C24 -70.3(3) . . . . ?
Cu1 P1 C23 C24 159.2(2) . . . . ?
C28 C23 C24 C25 -1.8(5) . . . . ?
P1 C23 C24 C25 175.4(3) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C25 C26 C27 C28 0.1(6) . . . . ?
C24 C23 C28 C27 2.2(5) . . . . ?
P1 C23 C28 C27 -175.2(3) . . . . ?
C26 C27 C28 C23 -1.3(6) . . . . ?
C35 P2 C29 C34 -69.0(3) . . . . ?
C41 P2 C29 C34 -177.6(3) . . . . ?
Cu1 P2 C29 C34 60.2(3) . . . . ?
C35 P2 C29 C30 113.6(3) . . . . ?
C41 P2 C29 C30 4.9(3) . . . . ?
Cu1 P2 C29 C30 -117.2(3) . . . . ?
C34 C29 C30 C31 -1.3(5) . . . . ?
P2 C29 C30 C31 176.1(3) . . . . ?
C29 C30 C31 C32 0.6(7) . . . . ?
C30 C31 C32 C33 0.3(8) . . . . ?
C31 C32 C33 C34 -0.5(7) . . . . ?
C30 C29 C34 C33 1.2(5) . . . . ?
P2 C29 C34 C33 -176.4(3) . . . . ?
C32 C33 C34 C29 -0.3(7) . . . . ?
C29 P2 C35 C40 160.3(2) . . . . ?
C41 P2 C35 C40 -90.9(3) . . . . ?
Cu1 P2 C35 C40 36.4(3) . . . . ?
C29 P2 C35 C36 -22.1(3) . . . . ?
C41 P2 C35 C36 86.8(3) . . . . ?
Cu1 P2 C35 C36 -145.9(2) . . . . ?
C40 C35 C36 C37 -0.8(5) . . . . ?
P2 C35 C36 C37 -178.4(3) . . . . ?
C35 C36 C37 C38 1.3(7) . . . . ?
C36 C37 C38 C39 -0.5(7) . . . . ?
C37 C38 C39 C40 -0.7(7) . . . . ?
C36 C35 C40 C39 -0.4(5) . . . . ?
P2 C35 C40 C39 177.3(3) . . . . ?
C38 C39 C40 C35 1.2(6) . . . . ?
C35 P2 C41 C42 -3.7(3) . . . . ?
C29 P2 C41 C42 104.8(3) . . . . ?
Cu1 P2 C41 C42 -134.7(3) . . . . ?
C35 P2 C41 C46 173.9(2) . . . . ?
C29 P2 C41 C46 -77.6(3) . . . . ?
Cu1 P2 C41 C46 42.9(3) . . . . ?
C46 C41 C42 C43 -0.8(5) . . . . ?
P2 C41 C42 C43 176.8(3) . . . . ?
C41 C42 C43 C44 1.0(7) . . . . ?
C42 C43 C44 C45 -0.7(7) . . . . ?
C43 C44 C45 C46 0.3(7) . . . . ?
C42 C41 C46 C45 0.5(5) . . . . ?
P2 C41 C46 C45 -177.3(3) . . . . ?
C44 C45 C46 C41 -0.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.23
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.066
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1505538'
_audit_update_record             
;
2017-08-29 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H36 Cl3 Cu F3 N5 O4 P2'
_chemical_formula_weight         987.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   13.7615(14)
_cell_length_b                   18.8631(19)
_cell_length_c                   34.938(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9069.2(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9151
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      27.05

_exptl_crystal_description       prism
_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    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4032
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8394
_exptl_absorpt_correction_T_max  0.8710
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      299(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  'D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            93023
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         27.23
_reflns_number_total             10073
_reflns_number_gt                6825
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0540P)²+25.5153P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10073
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.1852
_refine_ls_wR_factor_gt          0.1617
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49177(4) 0.69133(3) -0.112449(14) 0.04020(16) Uani 1 1 d . . .
P1 P 0.38038(8) 0.69828(6) -0.16007(3) 0.0393(3) Uani 1 1 d . . .
P2 P 0.60821(8) 0.77559(6) -0.10757(3) 0.0427(3) Uani 1 1 d . . .
F1 F 0.7679(3) 0.5795(3) -0.13151(12) 0.1221(16) Uani 1 1 d . . .
F2 F 0.6459(3) 0.5817(2) -0.16661(10) 0.1006(13) Uani 1 1 d . . .
F3 F 0.7076(3) 0.4839(2) -0.15060(11) 0.1148(16) Uani 1 1 d . . .
N1 N 0.4081(3) 0.66705(18) -0.06099(9) 0.0385(8) Uani 1 1 d . . .
N2 N 0.3986(3) 0.57862(19) -0.01286(10) 0.0468(9) Uani 1 1 d . . .
N3 N 0.5671(3) 0.5161(2) -0.05114(11) 0.0507(10) Uani 1 1 d . . .
H3A H 0.5570 0.4943 -0.0299 0.061 Uiso 1 1 calc R . .
N4 N 0.6351(3) 0.4980(2) -0.07677(12) 0.0577(11) Uani 1 1 d . . .
N5 N 0.5514(2) 0.59286(17) -0.09659(9) 0.0360(7) Uani 1 1 d . . .
C1 C 0.3283(4) 0.6975(2) -0.04635(13) 0.0496(11) Uani 1 1 d . . .
H1A H 0.3050 0.7390 -0.0574 0.060 Uiso 1 1 calc R . .
C2 C 0.2808(4) 0.6697(3) -0.01594(14) 0.0587(13) Uani 1 1 d . . .
H2B H 0.2239 0.6901 -0.0067 0.070 Uiso 1 1 calc R . .
C3 C 0.3196(4) 0.6108(3) 0.00058(14) 0.0584(13) Uani 1 1 d . . .
H3B H 0.2896 0.5922 0.0222 0.070 Uiso 1 1 calc R . .
C4 C 0.4370(3) 0.6075(2) -0.04383(11) 0.0345(9) Uani 1 1 d . . .
C5 C 0.5178(3) 0.5718(2) -0.06279(11) 0.0351(9) Uani 1 1 d . . .
C6 C 0.6220(3) 0.5456(2) -0.10359(12) 0.0423(10) Uani 1 1 d . . .
C7 C 0.6854(4) 0.5473(3) -0.13838(16) 0.0632(14) Uani 1 1 d . . .
C8 C 0.2620(3) 0.6651(2) -0.14544(12) 0.0438(10) Uani 1 1 d . . .
C9 C 0.1748(4) 0.6970(3) -0.15442(17) 0.0626(14) Uani 1 1 d . . .
H9A H 0.1747 0.7375 -0.1696 0.075 Uiso 1 1 calc R . .
C10 C 0.0877(4) 0.6701(4) -0.1413(2) 0.0820(19) Uani 1 1 d . . .
H10A H 0.0297 0.6925 -0.1478 0.098 Uiso 1 1 calc R . .
C11 C 0.0864(5) 0.6111(4) -0.1192(2) 0.0839(19) Uani 1 1 d . . .
H11A H 0.0277 0.5936 -0.1100 0.101 Uiso 1 1 calc R . .
C12 C 0.1716(5) 0.5774(3) -0.11017(17) 0.0743(17) Uani 1 1 d . . .
H12A H 0.1707 0.5367 -0.0951 0.089 Uiso 1 1 calc R . .
C13 C 0.2591(4) 0.6040(2) -0.12358(14) 0.0554(12) Uani 1 1 d . . .
H13A H 0.3166 0.5804 -0.1178 0.067 Uiso 1 1 calc R . .
C14 C 0.4024(3) 0.6547(2) -0.20585(13) 0.0467(11) Uani 1 1 d . . .
C15 C 0.3303(4) 0.6200(3) -0.22589(15) 0.0636(14) Uani 1 1 d . . .
H15A H 0.2679 0.6174 -0.2157 0.076 Uiso 1 1 calc R . .
C16 C 0.3497(6) 0.5890(4) -0.26086(18) 0.088(2) Uani 1 1 d . . .
H16A H 0.3009 0.5648 -0.2738 0.105 Uiso 1 1 calc R . .
C17 C 0.4396(7) 0.5938(4) -0.2763(2) 0.103(2) Uani 1 1 d . . .
H17A H 0.4519 0.5742 -0.3002 0.123 Uiso 1 1 calc R . .
C18 C 0.5128(6) 0.6274(5) -0.2568(2) 0.101(2) Uani 1 1 d . . .
H18A H 0.5748 0.6298 -0.2673 0.121 Uiso 1 1 calc R . .
C19 C 0.4941(4) 0.6577(3) -0.22146(16) 0.0699(15) Uani 1 1 d . . .
H19A H 0.5439 0.6803 -0.2082 0.084 Uiso 1 1 calc R . .
C20 C 0.3580(3) 0.7907(2) -0.17322(13) 0.0447(10) Uani 1 1 d . . .
C21 C 0.3176(4) 0.8348(3) -0.14581(16) 0.0654(14) Uani 1 1 d . . .
H21A H 0.2982 0.8163 -0.1224 0.078 Uiso 1 1 calc R . .
C22 C 0.3060(5) 0.9062(3) -0.1531(2) 0.0809(18) Uani 1 1 d . . .
H22A H 0.2780 0.9352 -0.1347 0.097 Uiso 1 1 calc R . .
C23 C 0.3350(5) 0.9348(3) -0.1871(2) 0.0766(17) Uani 1 1 d . . .
H23A H 0.3278 0.9831 -0.1916 0.092 Uiso 1 1 calc R . .
C24 C 0.3745(4) 0.8919(3) -0.21421(18) 0.0689(15) Uani 1 1 d . . .
H24A H 0.3942 0.9110 -0.2375 0.083 Uiso 1 1 calc R . .
C25 C 0.3860(4) 0.8199(2) -0.20756(14) 0.0537(12) Uani 1 1 d . . .
H25A H 0.4127 0.7912 -0.2265 0.064 Uiso 1 1 calc R . .
C26 C 0.6425(3) 0.8057(3) -0.15536(13) 0.0507(11) Uani 1 1 d . . .
C27 C 0.6040(4) 0.8663(3) -0.17087(16) 0.0673(15) Uani 1 1 d . . .
H27A H 0.5648 0.8958 -0.1562 0.081 Uiso 1 1 calc R . .
C28 C 0.6246(5) 0.8835(4) -0.2094(2) 0.090(2) Uani 1 1 d . . .
H28A H 0.5999 0.9250 -0.2200 0.108 Uiso 1 1 calc R . .
C29 C 0.6807(5) 0.8393(5) -0.23105(19) 0.095(2) Uani 1 1 d . . .
H29A H 0.6931 0.8505 -0.2565 0.113 Uiso 1 1 calc R . .
C30 C 0.7183(5) 0.7795(4) -0.21582(18) 0.090(2) Uani 1 1 d . . .
H30A H 0.7569 0.7500 -0.2307 0.108 Uiso 1 1 calc R . .
C31 C 0.6997(5) 0.7622(3) -0.17834(17) 0.0756(17) Uani 1 1 d . . .
H31A H 0.7256 0.7207 -0.1682 0.091 Uiso 1 1 calc R . .
C32 C 0.7230(3) 0.7501(3) -0.08551(14) 0.0505(11) Uani 1 1 d . . .
C33 C 0.8115(4) 0.7803(4) -0.09619(18) 0.0752(17) Uani 1 1 d . . .
H33A H 0.8134 0.8142 -0.1155 0.090 Uiso 1 1 calc R . .
C34 C 0.8962(4) 0.7599(5) -0.0781(2) 0.099(2) Uani 1 1 d . . .
H34A H 0.9549 0.7806 -0.0851 0.119 Uiso 1 1 calc R . .
C35 C 0.8942(5) 0.7096(4) -0.0499(2) 0.093(2) Uani 1 1 d . . .
H35A H 0.9517 0.6955 -0.0381 0.111 Uiso 1 1 calc R . .
C36 C 0.8078(5) 0.6800(4) -0.03905(17) 0.0788(18) Uani 1 1 d . . .
H36A H 0.8064 0.6460 -0.0198 0.095 Uiso 1 1 calc R . .
C37 C 0.7226(4) 0.7004(3) -0.05672(14) 0.0579(13) Uani 1 1 d . . .
H37A H 0.6641 0.6803 -0.0490 0.069 Uiso 1 1 calc R . .
C38 C 0.5755(3) 0.8570(2) -0.08278(13) 0.0450(10) Uani 1 1 d . . .
C39 C 0.4831(4) 0.8651(3) -0.06788(17) 0.0650(14) Uani 1 1 d . . .
H39A H 0.4391 0.8279 -0.0698 0.078 Uiso 1 1 calc R . .
C40 C 0.4550(5) 0.9271(4) -0.05029(19) 0.0816(18) Uani 1 1 d . . .
H40A H 0.3927 0.9314 -0.0402 0.098 Uiso 1 1 calc R . .
C41 C 0.5191(5) 0.9822(3) -0.04766(16) 0.0704(16) Uani 1 1 d . . .
H41A H 0.5004 1.0244 -0.0360 0.085 Uiso 1 1 calc R . .
C42 C 0.6106(5) 0.9751(3) -0.06218(18) 0.0723(16) Uani 1 1 d . . .
H42A H 0.6540 1.0127 -0.0604 0.087 Uiso 1 1 calc R . .
C43 C 0.6392(4) 0.9132(3) -0.07935(16) 0.0623(14) Uani 1 1 d . . .
H43A H 0.7021 0.9090 -0.0888 0.075 Uiso 1 1 calc R . .
Cl1 Cl 0.64749(15) 0.60974(14) 0.05128(6) 0.1074(7) Uani 1 1 d . . .
O1 O 0.5880(7) 0.6091(5) 0.0239(2) 0.198(4) Uani 1 1 d . . .
O2 O 0.7017(9) 0.6588(5) 0.0615(3) 0.275(7) Uani 1 1 d . . .
O3 O 0.6181(9) 0.5646(7) 0.0781(2) 0.310(8) Uani 1 1 d . . .
O4 O 0.7139(10) 0.5713(9) 0.0302(6) 0.363(10) Uani 1 1 d . . .
C44 C 0.4637(8) 0.3909(5) -0.1599(3) 0.133(3) Uani 1 1 d . . .
H44A H 0.4968 0.3992 -0.1358 0.159 Uiso 1 1 calc R . .
H44B H 0.4010 0.3700 -0.1541 0.159 Uiso 1 1 calc R . .
Cl2 Cl 0.5294(2) 0.33211(16) -0.18583(8) 0.1565(11) Uani 1 1 d . . .
Cl3 Cl 0.4454(2) 0.47101(13) -0.18212(9) 0.1490(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 2.105(3) . ?
Cu1 N1 2.183(3) . ?
Cu1 P2 2.2635(12) . ?
Cu1 P1 2.2660(12) . ?
P1 C8 1.818(4) . ?
P1 C14 1.824(5) . ?
P1 C20 1.829(5) . ?
P2 C38 1.820(5) . ?
P2 C32 1.822(5) . ?
P2 C26 1.826(5) . ?
F1 C7 1.310(7) . ?
F2 C7 1.300(6) . ?
F3 C7 1.305(6) . ?
N1 C4 1.334(5) . ?
N1 C1 1.341(5) . ?
N2 C4 1.321(5) . ?
N2 C3 1.331(6) . ?
N3 C5 1.315(5) . ?
N3 N4 1.340(5) . ?
N3 H3A 0.8600 . ?
N4 C6 1.309(5) . ?
N5 C5 1.329(5) . ?
N5 C6 1.341(5) . ?
C1 C2 1.353(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.362(7) . ?
C2 H2B 0.9300 . ?
C3 H3B 0.9300 . ?
C4 C5 1.459(5) . ?
C6 C7 1.497(6) . ?
C8 C9 1.379(7) . ?
C8 C13 1.383(6) . ?
C9 C10 1.379(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.356(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.370(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(7) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C19 1.377(7) . ?
C14 C15 1.379(7) . ?
C15 C16 1.380(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.352(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.371(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.384(9) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C25 1.375(6) . ?
C20 C21 1.386(7) . ?
C21 C22 1.380(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.362(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.360(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.386(7) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.372(7) . ?
C26 C31 1.391(7) . ?
C27 C28 1.412(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.364(10) . ?
C28 H28A 0.9300 . ?
C29 C30 1.350(10) . ?
C29 H29A 0.9300 . ?
C30 C31 1.374(8) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C37 1.375(7) . ?
C32 C33 1.395(7) . ?
C33 C34 1.381(8) . ?
C33 H33A 0.9300 . ?
C34 C35 1.368(10) . ?
C34 H34A 0.9300 . ?
C35 C36 1.367(10) . ?
C35 H35A 0.9300 . ?
C36 C37 1.380(8) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C43 1.380(6) . ?
C38 C39 1.382(7) . ?
C39 C40 1.376(8) . ?
C39 H39A 0.9300 . ?
C40 C41 1.367(9) . ?
C40 H40A 0.9300 . ?
C41 C42 1.364(8) . ?
C41 H41A 0.9300 . ?
C42 C43 1.371(8) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
Cl1 O2 1.241(6) . ?
Cl1 O1 1.259(6) . ?
Cl1 O3 1.328(8) . ?
Cl1 O4 1.380(16) . ?
C44 Cl2 1.694(9) . ?
C44 Cl3 1.718(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 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
N5 Cu1 N1 78.67(13) . . ?
N5 Cu1 P2 108.90(10) . . ?
N1 Cu1 P2 117.29(10) . . ?
N5 Cu1 P1 120.54(10) . . ?
N1 Cu1 P1 105.08(10) . . ?
P2 Cu1 P1 119.57(5) . . ?
C8 P1 C14 103.9(2) . . ?
C8 P1 C20 104.4(2) . . ?
C14 P1 C20 103.7(2) . . ?
C8 P1 Cu1 112.31(15) . . ?
C14 P1 Cu1 120.36(15) . . ?
C20 P1 Cu1 110.69(14) . . ?
C38 P2 C32 103.6(2) . . ?
C38 P2 C26 103.7(2) . . ?
C32 P2 C26 104.2(2) . . ?
C38 P2 Cu1 116.97(15) . . ?
C32 P2 Cu1 117.41(17) . . ?
C26 P2 Cu1 109.42(15) . . ?
C4 N1 C1 115.7(4) . . ?
C4 N1 Cu1 113.0(3) . . ?
C1 N1 Cu1 131.0(3) . . ?
C4 N2 C3 115.3(4) . . ?
C5 N3 N4 110.9(3) . . ?
C5 N3 H3A 124.5 . . ?
N4 N3 H3A 124.5 . . ?
C6 N4 N3 101.9(3) . . ?
C5 N5 C6 102.4(3) . . ?
C5 N5 Cu1 111.2(3) . . ?
C6 N5 Cu1 145.2(3) . . ?
N1 C1 C2 121.9(4) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C1 C2 C3 117.4(4) . . ?
C1 C2 H2B 121.3 . . ?
C3 C2 H2B 121.3 . . ?
N2 C3 C2 122.9(4) . . ?
N2 C3 H3B 118.6 . . ?
C2 C3 H3B 118.6 . . ?
N2 C4 N1 126.6(4) . . ?
N2 C4 C5 119.1(4) . . ?
N1 C4 C5 114.3(3) . . ?
N3 C5 N5 109.5(4) . . ?
N3 C5 C4 128.4(4) . . ?
N5 C5 C4 122.1(3) . . ?
N4 C6 N5 115.2(4) . . ?
N4 C6 C7 121.0(4) . . ?
N5 C6 C7 123.8(4) . . ?
F2 C7 F3 107.9(5) . . ?
F2 C7 F1 105.7(5) . . ?
F3 C7 F1 106.3(5) . . ?
F2 C7 C6 112.5(4) . . ?
F3 C7 C6 112.5(4) . . ?
F1 C7 C6 111.5(5) . . ?
C9 C8 C13 117.6(5) . . ?
C9 C8 P1 124.4(4) . . ?
C13 C8 P1 117.9(4) . . ?
C8 C9 C10 121.3(5) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C11 C10 C9 120.2(6) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 120.1(6) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C8 C13 C12 120.9(5) . . ?
C8 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C19 C14 C15 118.6(5) . . ?
C19 C14 P1 118.7(4) . . ?
C15 C14 P1 122.7(4) . . ?
C14 C15 C16 120.7(6) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C17 C16 C15 120.1(7) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C17 C18 C19 119.9(7) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C14 C19 C18 120.4(6) . . ?
C14 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C25 C20 C21 118.3(4) . . ?
C25 C20 P1 123.7(4) . . ?
C21 C20 P1 117.8(4) . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 C21 121.0(6) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C24 C23 C22 119.2(5) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C23 C24 C25 120.8(5) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C20 C25 C24 120.5(5) . . ?
C20 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C27 C26 C31 118.8(5) . . ?
C27 C26 P2 121.4(4) . . ?
C31 C26 P2 119.4(4) . . ?
C26 C27 C28 119.3(6) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
C29 C28 C27 120.2(6) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C30 C29 C28 120.5(6) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C31 120.2(7) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C30 C31 C26 121.0(6) . . ?
C30 C31 H31A 119.5 . . ?
C26 C31 H31A 119.5 . . ?
C37 C32 C33 118.5(5) . . ?
C37 C32 P2 119.1(4) . . ?
C33 C32 P2 122.4(4) . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C35 C34 C33 120.4(7) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C37 120.1(6) . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C32 C37 C36 121.0(5) . . ?
C32 C37 H37A 119.5 . . ?
C36 C37 H37A 119.5 . . ?
C43 C38 C39 117.8(5) . . ?
C43 C38 P2 122.2(4) . . ?
C39 C38 P2 120.0(4) . . ?
C40 C39 C38 121.4(5) . . ?
C40 C39 H39A 119.3 . . ?
C38 C39 H39A 119.3 . . ?
C41 C40 C39 119.7(6) . . ?
C41 C40 H40A 120.2 . . ?
C39 C40 H40A 120.2 . . ?
C42 C41 C40 119.7(5) . . ?
C42 C41 H41A 120.2 . . ?
C40 C41 H41A 120.2 . . ?
C41 C42 C43 120.8(5) . . ?
C41 C42 H42A 119.6 . . ?
C43 C42 H42A 119.6 . . ?
C42 C43 C38 120.6(5) . . ?
C42 C43 H43A 119.7 . . ?
C38 C43 H43A 119.7 . . ?
O2 Cl1 O1 128.0(6) . . ?
O2 Cl1 O3 117.3(5) . . ?
O1 Cl1 O3 109.4(6) . . ?
O2 Cl1 O4 98.5(9) . . ?
O1 Cl1 O4 91.2(10) . . ?
O3 Cl1 O4 103.9(9) . . ?
Cl2 C44 Cl3 114.3(5) . . ?
Cl2 C44 H44A 108.7 . . ?
Cl3 C44 H44A 108.7 . . ?
Cl2 C44 H44B 108.7 . . ?
Cl3 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Cu1 P1 C8 73.86(19) . . . . ?
N1 Cu1 P1 C8 -11.71(18) . . . . ?
P2 Cu1 P1 C8 -146.04(16) . . . . ?
N5 Cu1 P1 C14 -48.9(2) . . . . ?
N1 Cu1 P1 C14 -134.5(2) . . . . ?
P2 Cu1 P1 C14 91.21(18) . . . . ?
N5 Cu1 P1 C20 -169.92(19) . . . . ?
N1 Cu1 P1 C20 104.51(19) . . . . ?
P2 Cu1 P1 C20 -29.83(17) . . . . ?
N5 Cu1 P2 C38 -132.44(18) . . . . ?
N1 Cu1 P2 C38 -45.70(19) . . . . ?
P1 Cu1 P2 C38 83.29(17) . . . . ?
N5 Cu1 P2 C32 -8.3(2) . . . . ?
N1 Cu1 P2 C32 78.5(2) . . . . ?
P1 Cu1 P2 C32 -152.53(18) . . . . ?
N5 Cu1 P2 C26 110.1(2) . . . . ?
N1 Cu1 P2 C26 -163.2(2) . . . . ?
P1 Cu1 P2 C26 -34.18(19) . . . . ?
N5 Cu1 N1 C4 3.7(3) . . . . ?
P2 Cu1 N1 C4 -101.9(3) . . . . ?
P1 Cu1 N1 C4 122.6(3) . . . . ?
N5 Cu1 N1 C1 -168.8(4) . . . . ?
P2 Cu1 N1 C1 85.6(4) . . . . ?
P1 Cu1 N1 C1 -49.9(4) . . . . ?
C5 N3 N4 C6 -0.4(5) . . . . ?
N1 Cu1 N5 C5 -7.2(3) . . . . ?
P2 Cu1 N5 C5 108.0(3) . . . . ?
P1 Cu1 N5 C5 -108.2(3) . . . . ?
N1 Cu1 N5 C6 -171.7(5) . . . . ?
P2 Cu1 N5 C6 -56.5(5) . . . . ?
P1 Cu1 N5 C6 87.3(5) . . . . ?
C4 N1 C1 C2 0.5(7) . . . . ?
Cu1 N1 C1 C2 172.8(4) . . . . ?
N1 C1 C2 C3 2.9(8) . . . . ?
C4 N2 C3 C2 -0.6(8) . . . . ?
C1 C2 C3 N2 -2.9(8) . . . . ?
C3 N2 C4 N1 4.5(7) . . . . ?
C3 N2 C4 C5 -173.9(4) . . . . ?
C1 N1 C4 N2 -4.5(6) . . . . ?
Cu1 N1 C4 N2 -178.2(3) . . . . ?
C1 N1 C4 C5 174.0(4) . . . . ?
Cu1 N1 C4 C5 0.3(4) . . . . ?
N4 N3 C5 N5 -0.1(5) . . . . ?
N4 N3 C5 C4 178.9(4) . . . . ?
C6 N5 C5 N3 0.5(5) . . . . ?
Cu1 N5 C5 N3 -170.5(3) . . . . ?
C6 N5 C5 C4 -178.5(4) . . . . ?
Cu1 N5 C5 C4 10.4(5) . . . . ?
N2 C4 C5 N3 -7.7(7) . . . . ?
N1 C4 C5 N3 173.7(4) . . . . ?
N2 C4 C5 N5 171.2(4) . . . . ?
N1 C4 C5 N5 -7.5(6) . . . . ?
N3 N4 C6 N5 0.8(6) . . . . ?
N3 N4 C6 C7 178.2(5) . . . . ?
C5 N5 C6 N4 -0.8(5) . . . . ?
Cu1 N5 C6 N4 164.4(4) . . . . ?
C5 N5 C6 C7 -178.2(5) . . . . ?
Cu1 N5 C6 C7 -13.0(8) . . . . ?
N4 C6 C7 F2 160.3(5) . . . . ?
N5 C6 C7 F2 -22.5(8) . . . . ?
N4 C6 C7 F3 38.2(8) . . . . ?
N5 C6 C7 F3 -144.6(5) . . . . ?
N4 C6 C7 F1 -81.2(6) . . . . ?
N5 C6 C7 F1 96.1(6) . . . . ?
C14 P1 C8 C9 -90.4(4) . . . . ?
C20 P1 C8 C9 18.0(5) . . . . ?
Cu1 P1 C8 C9 137.9(4) . . . . ?
C14 P1 C8 C13 90.1(4) . . . . ?
C20 P1 C8 C13 -161.5(4) . . . . ?
Cu1 P1 C8 C13 -41.6(4) . . . . ?
C13 C8 C9 C10 1.6(8) . . . . ?
P1 C8 C9 C10 -178.0(5) . . . . ?
C8 C9 C10 C11 0.0(10) . . . . ?
C9 C10 C11 C12 -1.1(10) . . . . ?
C10 C11 C12 C13 0.5(10) . . . . ?
C9 C8 C13 C12 -2.1(7) . . . . ?
P1 C8 C13 C12 177.4(4) . . . . ?
C11 C12 C13 C8 1.1(8) . . . . ?
C8 P1 C14 C19 -167.8(4) . . . . ?
C20 P1 C14 C19 83.3(4) . . . . ?
Cu1 P1 C14 C19 -41.1(5) . . . . ?
C8 P1 C14 C15 13.6(5) . . . . ?
C20 P1 C14 C15 -95.3(4) . . . . ?
Cu1 P1 C14 C15 140.3(4) . . . . ?
C19 C14 C15 C16 0.0(8) . . . . ?
P1 C14 C15 C16 178.6(5) . . . . ?
C14 C15 C16 C17 -1.5(10) . . . . ?
C15 C16 C17 C18 2.1(12) . . . . ?
C16 C17 C18 C19 -1.2(13) . . . . ?
C15 C14 C19 C18 0.9(9) . . . . ?
P1 C14 C19 C18 -177.7(5) . . . . ?
C17 C18 C19 C14 -0.3(11) . . . . ?
C8 P1 C20 C25 -128.0(4) . . . . ?
C14 P1 C20 C25 -19.4(4) . . . . ?
Cu1 P1 C20 C25 111.0(4) . . . . ?
C8 P1 C20 C21 57.3(4) . . . . ?
C14 P1 C20 C21 165.8(4) . . . . ?
Cu1 P1 C20 C21 -63.8(4) . . . . ?
C25 C20 C21 C22 0.0(8) . . . . ?
P1 C20 C21 C22 175.1(5) . . . . ?
C20 C21 C22 C23 -0.8(10) . . . . ?
C21 C22 C23 C24 1.0(10) . . . . ?
C22 C23 C24 C25 -0.3(9) . . . . ?
C21 C20 C25 C24 0.6(7) . . . . ?
P1 C20 C25 C24 -174.1(4) . . . . ?
C23 C24 C25 C20 -0.5(8) . . . . ?
C38 P2 C26 C27 -27.7(5) . . . . ?
C32 P2 C26 C27 -135.9(4) . . . . ?
Cu1 P2 C26 C27 97.8(4) . . . . ?
C38 P2 C26 C31 160.1(4) . . . . ?
C32 P2 C26 C31 51.9(5) . . . . ?
Cu1 P2 C26 C31 -74.4(4) . . . . ?
C31 C26 C27 C28 -1.0(8) . . . . ?
P2 C26 C27 C28 -173.3(4) . . . . ?
C26 C27 C28 C29 1.3(9) . . . . ?
C27 C28 C29 C30 -1.1(11) . . . . ?
C28 C29 C30 C31 0.6(11) . . . . ?
C29 C30 C31 C26 -0.4(10) . . . . ?
C27 C26 C31 C30 0.6(9) . . . . ?
P2 C26 C31 C30 173.0(5) . . . . ?
C38 P2 C32 C37 97.5(4) . . . . ?
C26 P2 C32 C37 -154.2(4) . . . . ?
Cu1 P2 C32 C37 -33.1(5) . . . . ?
C38 P2 C32 C33 -81.0(5) . . . . ?
C26 P2 C32 C33 27.2(5) . . . . ?
Cu1 P2 C32 C33 148.3(4) . . . . ?
C37 C32 C33 C34 0.3(9) . . . . ?
P2 C32 C33 C34 178.9(5) . . . . ?
C32 C33 C34 C35 0.7(11) . . . . ?
C33 C34 C35 C36 -1.1(12) . . . . ?
C34 C35 C36 C37 0.5(11) . . . . ?
C33 C32 C37 C36 -0.9(8) . . . . ?
P2 C32 C37 C36 -179.5(4) . . . . ?
C35 C36 C37 C32 0.5(9) . . . . ?
C32 P2 C38 C43 51.7(5) . . . . ?
C26 P2 C38 C43 -56.9(4) . . . . ?
Cu1 P2 C38 C43 -177.4(4) . . . . ?
C32 P2 C38 C39 -130.7(4) . . . . ?
C26 P2 C38 C39 120.7(4) . . . . ?
Cu1 P2 C38 C39 0.2(5) . . . . ?
C43 C38 C39 C40 0.2(8) . . . . ?
P2 C38 C39 C40 -177.4(5) . . . . ?
C38 C39 C40 C41 0.5(10) . . . . ?
C39 C40 C41 C42 -0.6(10) . . . . ?
C40 C41 C42 C43 -0.1(10) . . . . ?
C41 C42 C43 C38 0.9(9) . . . . ?
C39 C38 C43 C42 -0.9(8) . . . . ?
P2 C38 C43 C42 176.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.23
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.075
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1505536'
_audit_update_record             
;
2017-08-29 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H49 Cl Cu N5 O5 P2'
_chemical_formula_weight         936.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.632(2)
_cell_length_b                   11.837(2)
_cell_length_c                   17.411(3)
_cell_angle_alpha                75.43(3)
_cell_angle_beta                 85.99(3)
_cell_angle_gamma                76.98(3)
_cell_volume                     2260.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    6812
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      25.10

_exptl_crystal_description       prism
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_T_max  0.8513
_exptl_absorpt_process_details   
'spherical harmonics expansion of the absorption surface (Katayama, et al. 1986)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mar CCD 165 nm'
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7567
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.10
_reflns_number_total             7567
_reflns_number_gt                6814
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Mar CCD'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_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)+(0.0351P)²+2.1052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7567
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_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 0.79559(2) 1.26402(2) -0.250323(13) 0.01096(7) Uani 1 1 d . . .
P1 P 0.92156(4) 1.34216(4) -0.19709(3) 0.01196(11) Uani 1 1 d . . .
P2 P 0.77518(4) 1.28859(4) -0.38242(3) 0.00984(11) Uani 1 1 d . . .
N1 N 0.86695(15) 1.06952(14) -0.20400(9) 0.0133(3) Uani 1 1 d . . .
N2 N 0.81962(15) 0.90250(15) -0.10770(10) 0.0159(4) Uani 1 1 d . . .
N3 N 0.61822(15) 1.06723(15) -0.06734(10) 0.0150(3) Uani 1 1 d . . .
N4 N 0.53824(15) 1.17132(14) -0.07144(10) 0.0149(3) Uani 1 1 d . . .
H4A H 0.4781 1.1800 -0.0401 0.018 Uiso 1 1 calc R . .
N5 N 0.66295(14) 1.21517(14) -0.16728(9) 0.0117(3) Uani 1 1 d . . .
C1 C 0.96673(18) 0.99851(18) -0.22238(12) 0.0158(4) Uani 1 1 d . . .
H1A H 1.0165 1.0308 -0.2618 0.019 Uiso 1 1 calc R . .
C2 C 0.99768(19) 0.87898(19) -0.18447(12) 0.0188(4) Uani 1 1 d . . .
H2B H 1.0678 0.8306 -0.1967 0.023 Uiso 1 1 calc R . .
C3 C 0.92000(19) 0.83422(18) -0.12751(12) 0.0196(4) Uani 1 1 d . . .
H3B H 0.9381 0.7535 -0.1019 0.024 Uiso 1 1 calc R . .
C4 C 0.79793(17) 1.01779(17) -0.14677(11) 0.0111(4) Uani 1 1 d . . .
C5 C 0.69149(17) 1.09779(17) -0.12617(11) 0.0118(4) Uani 1 1 d . . .
C6 C 0.56487(17) 1.25950(17) -0.13087(11) 0.0119(4) Uani 1 1 d . . .
C7 C 0.49222(18) 1.38505(17) -0.15049(11) 0.0145(4) Uani 1 1 d . . .
C8 C 0.36231(19) 1.38151(19) -0.15976(13) 0.0204(4) Uani 1 1 d . . .
H8A H 0.3155 1.4615 -0.1723 0.031 Uiso 1 1 calc R . .
H8B H 0.3339 1.3370 -0.1110 0.031 Uiso 1 1 calc R . .
H8C H 0.3566 1.3438 -0.2017 0.031 Uiso 1 1 calc R . .
C9 C 0.5023(2) 1.44462(19) -0.08315(13) 0.0206(4) Uani 1 1 d . . .
H9A H 0.4560 1.5249 -0.0955 0.031 Uiso 1 1 calc R . .
H9B H 0.5833 1.4462 -0.0774 0.031 Uiso 1 1 calc R . .
H9C H 0.4738 1.4001 -0.0345 0.031 Uiso 1 1 calc R . .
C10 C 0.5368(2) 1.45382(19) -0.22845(13) 0.0239(5) Uani 1 1 d . . .
H10A H 0.4908 1.5342 -0.2414 0.036 Uiso 1 1 calc R . .
H10B H 0.5297 1.4154 -0.2698 0.036 Uiso 1 1 calc R . .
H10C H 0.6181 1.4553 -0.2234 0.036 Uiso 1 1 calc R . .
C21 C 1.2832(2) 1.0783(2) -0.17381(15) 0.0308(5) Uani 1 1 d . . .
H21A H 1.3547 1.0231 -0.1701 0.037 Uiso 1 1 calc R . .
C22 C 1.2258(2) 1.1043(2) -0.10603(14) 0.0312(6) Uani 1 1 d . . .
H22A H 1.2593 1.0665 -0.0567 0.037 Uiso 1 1 calc R . .
C23 C 0.6029(2) 1.6368(2) -0.56094(14) 0.0256(5) Uani 1 1 d . . .
H23A H 0.5667 1.7062 -0.5968 0.031 Uiso 1 1 calc R . .
C24 C 0.8080(2) 1.3841(2) 0.05571(12) 0.0245(5) Uani 1 1 d . . .
H24A H 0.7845 1.3916 0.1067 0.029 Uiso 1 1 calc R . .
C25 C 0.83906(18) 1.2699(2) -0.04295(12) 0.0187(4) Uani 1 1 d . . .
H25A H 0.8358 1.2006 -0.0580 0.022 Uiso 1 1 calc R . .
C26 C 0.5834(2) 1.62489(19) -0.48063(14) 0.0251(5) Uani 1 1 d . . .
H26A H 0.5341 1.6864 -0.4622 0.030 Uiso 1 1 calc R . .
C27 C 1.2335(2) 1.1351(2) -0.24746(14) 0.0271(5) Uani 1 1 d . . .
H27A H 1.2719 1.1186 -0.2933 0.032 Uiso 1 1 calc R . .
C28 C 0.59127(19) 0.99856(19) -0.41849(12) 0.0192(4) Uani 1 1 d . . .
H28A H 0.5559 0.9382 -0.4244 0.023 Uiso 1 1 calc R . .
C29 C 0.8761(2) 1.6865(2) -0.32782(13) 0.0238(5) Uani 1 1 d . . .
H29A H 0.8134 1.7451 -0.3527 0.029 Uiso 1 1 calc R . .
C30 C 1.06205(19) 1.5132(2) -0.25164(13) 0.0211(5) Uani 1 1 d . . .
H30A H 1.1245 1.4555 -0.2257 0.025 Uiso 1 1 calc R . .
C31 C 1.0798(2) 1.6253(2) -0.29113(14) 0.0271(5) Uani 1 1 d . . .
H31A H 1.1542 1.6422 -0.2922 0.032 Uiso 1 1 calc R . .
C32 C 0.80431(19) 1.2804(2) 0.03302(12) 0.0208(5) Uani 1 1 d . . .
H32A H 0.7785 1.2182 0.0689 0.025 Uiso 1 1 calc R . .
C33 C 1.12697(19) 1.2161(2) -0.25252(12) 0.0210(5) Uani 1 1 d . . .
H33A H 1.0942 1.2539 -0.3021 0.025 Uiso 1 1 calc R . .
C34 C 0.6765(2) 1.5454(2) -0.58829(13) 0.0235(5) Uani 1 1 d . . .
H34A H 0.6897 1.5538 -0.6425 0.028 Uiso 1 1 calc R . .
C35 C 0.9869(2) 1.7120(2) -0.32900(13) 0.0261(5) Uani 1 1 d . . .
H35A H 0.9989 1.7874 -0.3552 0.031 Uiso 1 1 calc R . .
C36 C 0.85880(19) 1.57345(19) -0.28944(12) 0.0187(4) Uani 1 1 d . . .
H36A H 0.7848 1.5561 -0.2898 0.022 Uiso 1 1 calc R . .
C37 C 1.10692(18) 1.31103(19) -0.46886(12) 0.0178(4) Uani 1 1 d . . .
H37A H 1.1502 1.3705 -0.4837 0.021 Uiso 1 1 calc R . .
C38 C 0.8829(2) 1.46524(19) -0.07409(12) 0.0223(5) Uani 1 1 d . . .
H38A H 0.9096 1.5273 -0.1095 0.027 Uiso 1 1 calc R . .
C39 C 0.58933(19) 1.02522(19) -0.34523(12) 0.0203(5) Uani 1 1 d . . .
H39A H 0.5515 0.9838 -0.3020 0.024 Uiso 1 1 calc R . .
C40 C 1.15963(19) 1.19408(19) -0.47045(12) 0.0196(4) Uani 1 1 d . . .
H40A H 1.2386 1.1749 -0.4852 0.024 Uiso 1 1 calc R . .
C41 C 0.8469(2) 1.4758(2) 0.00215(13) 0.0287(5) Uani 1 1 d . . .
H41A H 0.8490 1.5453 0.0172 0.034 Uiso 1 1 calc R . .
C42 C 0.64615(18) 1.06227(19) -0.48317(12) 0.0171(4) Uani 1 1 d . . .
H42A H 0.6460 1.0454 -0.5325 0.020 Uiso 1 1 calc R . .
C43 C 0.63736(18) 1.52092(18) -0.42711(12) 0.0180(4) Uani 1 1 d . . .
H43A H 0.6243 1.5136 -0.3729 0.022 Uiso 1 1 calc R . .
C44 C 0.73068(19) 1.44141(19) -0.53535(12) 0.0182(4) Uani 1 1 d . . .
H44A H 0.7804 1.3806 -0.5542 0.022 Uiso 1 1 calc R . .
C45 C 0.97685(18) 1.13421(18) -0.42705(11) 0.0150(4) Uani 1 1 d . . .
H45A H 0.9334 1.0748 -0.4137 0.018 Uiso 1 1 calc R . .
C46 C 0.70113(17) 1.15085(18) -0.47453(11) 0.0146(4) Uani 1 1 d . . .
H46A H 0.7379 1.1929 -0.5180 0.018 Uiso 1 1 calc R . .
C47 C 0.64412(18) 1.11398(18) -0.33660(11) 0.0157(4) Uani 1 1 d . . .
H47A H 0.6426 1.1317 -0.2874 0.019 Uiso 1 1 calc R . .
C48 C 0.95090(18) 1.48631(18) -0.25063(11) 0.0145(4) Uani 1 1 d . . .
C49 C 1.1192(2) 1.1857(2) -0.11098(12) 0.0223(5) Uani 1 1 d . . .
H49A H 1.0818 1.2028 -0.0650 0.027 Uiso 1 1 calc R . .
C50 C 0.92343(17) 1.25085(17) -0.42385(10) 0.0116(4) Uani 1 1 d . . .
C51 C 0.71068(17) 1.42786(17) -0.45367(11) 0.0131(4) Uani 1 1 d . . .
C52 C 1.09468(19) 1.10602(19) -0.45005(12) 0.0195(4) Uani 1 1 d . . .
H52A H 1.1299 1.0279 -0.4517 0.023 Uiso 1 1 calc R . .
C53 C 0.99003(18) 1.33927(18) -0.44515(11) 0.0149(4) Uani 1 1 d . . .
H53A H 0.9555 1.4175 -0.4434 0.018 Uiso 1 1 calc R . .
C54 C 1.06728(18) 1.24247(18) -0.18443(12) 0.0157(4) Uani 1 1 d . . .
C55 C 0.70143(17) 1.17693(17) -0.40079(11) 0.0118(4) Uani 1 1 d . . .
C56 C 0.87908(17) 1.36216(19) -0.09744(11) 0.0151(4) Uani 1 1 d . . .
Cl1 Cl 0.32176(4) 1.80168(4) -0.29116(3) 0.01758(11) Uani 1 1 d . . .
O1 O 0.39298(19) 1.8860(2) -0.30127(15) 0.0585(6) Uani 1 1 d . . .
O2 O 0.31267(18) 1.74043(19) -0.21012(10) 0.0471(5) Uani 1 1 d . . .
O3 O 0.3674(2) 1.71510(18) -0.33532(12) 0.0597(7) Uani 1 1 d . . .
O4 O 0.20659(16) 1.86277(16) -0.32162(11) 0.0389(4) Uani 1 1 d . . .
O5 O 0.62668(13) 0.78585(13) -0.04341(8) 0.0194(3) Uani 1 1 d . . .
H5 H 0.6749 0.8287 -0.0517 0.029 Uiso 1 1 calc R . .
C57 C 0.5665(2) 0.8001(2) -0.11560(13) 0.0244(5) Uani 1 1 d . . .
H57A H 0.5486 0.8840 -0.1431 0.029 Uiso 1 1 calc R . .
H57B H 0.4923 0.7746 -0.1027 0.029 Uiso 1 1 calc R . .
C58 C 0.6383(2) 0.7292(2) -0.16995(14) 0.0276(5) Uani 1 1 d . . .
H58A H 0.5946 0.7414 -0.2172 0.041 Uiso 1 1 calc R . .
H58B H 0.6548 0.6458 -0.1435 0.041 Uiso 1 1 calc R . .
H58C H 0.7111 0.7551 -0.1838 0.041 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 N5 2.1153(17) . ?
Cu1 N1 2.2222(18) . ?
Cu1 P1 2.2569(8) . ?
Cu1 P2 2.2670(7) . ?
P1 C48 1.821(2) . ?
P1 C54 1.826(2) . ?
P1 C56 1.829(2) . ?
P2 C50 1.826(2) . ?
P2 C55 1.8295(19) . ?
P2 C51 1.834(2) . ?
N1 C1 1.342(3) . ?
N1 C4 1.347(2) . ?
N2 C4 1.338(3) . ?
N2 C3 1.340(3) . ?
N3 C5 1.318(3) . ?
N3 N4 1.355(2) . ?
N4 C6 1.347(3) . ?
N4 H4A 0.8600 . ?
N5 C6 1.332(3) . ?
N5 C5 1.370(2) . ?
C1 C2 1.379(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.381(3) . ?
C2 H2B 0.9300 . ?
C3 H3B 0.9300 . ?
C4 C5 1.462(3) . ?
C6 C7 1.503(3) . ?
C7 C10 1.520(3) . ?
C7 C9 1.535(3) . ?
C7 C8 1.542(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C21 C22 1.383(4) . ?
C21 C27 1.388(3) . ?
C21 H21A 0.9300 . ?
C22 C49 1.382(3) . ?
C22 H22A 0.9300 . ?
C23 C26 1.378(3) . ?
C23 C34 1.383(3) . ?
C23 H23A 0.9300 . ?
C24 C41 1.380(3) . ?
C24 C32 1.391(3) . ?
C24 H24A 0.9300 . ?
C25 C32 1.384(3) . ?
C25 C56 1.398(3) . ?
C25 H25A 0.9300 . ?
C26 C43 1.391(3) . ?
C26 H26A 0.9300 . ?
C27 C33 1.378(3) . ?
C27 H27A 0.9300 . ?
C28 C39 1.386(3) . ?
C28 C42 1.391(3) . ?
C28 H28A 0.9300 . ?
C29 C35 1.386(3) . ?
C29 C36 1.390(3) . ?
C29 H29A 0.9300 . ?
C30 C31 1.386(3) . ?
C30 C48 1.397(3) . ?
C30 H30A 0.9300 . ?
C31 C35 1.384(4) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C54 1.399(3) . ?
C33 H33A 0.9300 . ?
C34 C44 1.387(3) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 C48 1.386(3) . ?
C36 H36A 0.9300 . ?
C37 C53 1.385(3) . ?
C37 C40 1.388(3) . ?
C37 H37A 0.9300 . ?
C38 C56 1.390(3) . ?
C38 C41 1.391(3) . ?
C38 H38A 0.9300 . ?
C39 C47 1.388(3) . ?
C39 H39A 0.9300 . ?
C40 C52 1.384(3) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 C46 1.388(3) . ?
C42 H42A 0.9300 . ?
C43 C51 1.390(3) . ?
C43 H43A 0.9300 . ?
C44 C51 1.399(3) . ?
C44 H44A 0.9300 . ?
C45 C52 1.391(3) . ?
C45 C50 1.394(3) . ?
C45 H45A 0.9300 . ?
C46 C55 1.394(3) . ?
C46 H46A 0.9300 . ?
C47 C55 1.396(3) . ?
C47 H47A 0.9300 . ?
C49 C54 1.395(3) . ?
C49 H49A 0.9300 . ?
C50 C53 1.401(3) . ?
C52 H52A 0.9300 . ?
C53 H53A 0.9300 . ?
Cl1 O1 1.4059(19) . ?
Cl1 O3 1.420(2) . ?
Cl1 O2 1.4236(18) . ?
Cl1 O4 1.4384(19) . ?
O5 C57 1.436(3) . ?
O5 H5 0.8200 . ?
C57 C58 1.507(3) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu1 N1 78.33(7) . . ?
N5 Cu1 P1 111.09(5) . . ?
N1 Cu1 P1 101.10(5) . . ?
N5 Cu1 P2 121.88(5) . . ?
N1 Cu1 P2 104.95(5) . . ?
P1 Cu1 P2 124.29(3) . . ?
C48 P1 C54 104.16(10) . . ?
C48 P1 C56 103.74(9) . . ?
C54 P1 C56 104.16(10) . . ?
C48 P1 Cu1 118.43(7) . . ?
C54 P1 Cu1 110.88(7) . . ?
C56 P1 Cu1 114.07(7) . . ?
C50 P2 C55 103.94(9) . . ?
C50 P2 C51 101.90(9) . . ?
C55 P2 C51 104.90(9) . . ?
C50 P2 Cu1 106.81(7) . . ?
C55 P2 Cu1 110.52(7) . . ?
C51 P2 Cu1 126.45(7) . . ?
C1 N1 C4 116.51(17) . . ?
C1 N1 Cu1 130.67(13) . . ?
C4 N1 Cu1 112.80(13) . . ?
C4 N2 C3 116.07(17) . . ?
C5 N3 N4 102.12(16) . . ?
C6 N4 N3 111.38(16) . . ?
C6 N4 H4A 124.3 . . ?
N3 N4 H4A 124.3 . . ?
C6 N5 C5 103.53(16) . . ?
C6 N5 Cu1 143.12(13) . . ?
C5 N5 Cu1 112.57(13) . . ?
N1 C1 C2 121.90(18) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C1 C2 C3 117.1(2) . . ?
C1 C2 H2B 121.5 . . ?
C3 C2 H2B 121.5 . . ?
N2 C3 C2 122.60(19) . . ?
N2 C3 H3B 118.7 . . ?
C2 C3 H3B 118.7 . . ?
N2 C4 N1 125.83(18) . . ?
N2 C4 C5 118.71(17) . . ?
N1 C4 C5 115.45(17) . . ?
N3 C5 N5 114.55(18) . . ?
N3 C5 C4 124.82(17) . . ?
N5 C5 C4 120.60(16) . . ?
N5 C6 N4 108.43(17) . . ?
N5 C6 C7 127.79(17) . . ?
N4 C6 C7 123.78(17) . . ?
C6 C7 C10 109.02(16) . . ?
C6 C7 C9 109.21(16) . . ?
C10 C7 C9 110.63(17) . . ?
C6 C7 C8 109.17(16) . . ?
C10 C7 C8 108.98(17) . . ?
C9 C7 C8 109.81(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 C21 C27 119.6(2) . . ?
C22 C21 H21A 120.2 . . ?
C27 C21 H21A 120.2 . . ?
C49 C22 C21 120.6(2) . . ?
C49 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C26 C23 C34 120.0(2) . . ?
C26 C23 H23A 120.0 . . ?
C34 C23 H23A 120.0 . . ?
C41 C24 C32 119.6(2) . . ?
C41 C24 H24A 120.2 . . ?
C32 C24 H24A 120.2 . . ?
C32 C25 C56 120.8(2) . . ?
C32 C25 H25A 119.6 . . ?
C56 C25 H25A 119.6 . . ?
C23 C26 C43 120.0(2) . . ?
C23 C26 H26A 120.0 . . ?
C43 C26 H26A 120.0 . . ?
C33 C27 C21 119.9(2) . . ?
C33 C27 H27A 120.1 . . ?
C21 C27 H27A 120.1 . . ?
C39 C28 C42 119.86(19) . . ?
C39 C28 H28A 120.1 . . ?
C42 C28 H28A 120.1 . . ?
C35 C29 C36 119.9(2) . . ?
C35 C29 H29A 120.0 . . ?
C36 C29 H29A 120.0 . . ?
C31 C30 C48 120.4(2) . . ?
C31 C30 H30A 119.8 . . ?
C48 C30 H30A 119.8 . . ?
C35 C31 C30 120.1(2) . . ?
C35 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C25 C32 C24 120.0(2) . . ?
C25 C32 H32A 120.0 . . ?
C24 C32 H32A 120.0 . . ?
C27 C33 C54 121.2(2) . . ?
C27 C33 H33A 119.4 . . ?
C54 C33 H33A 119.4 . . ?
C23 C34 C44 120.4(2) . . ?
C23 C34 H34A 119.8 . . ?
C44 C34 H34A 119.8 . . ?
C31 C35 C29 119.9(2) . . ?
C31 C35 H35A 120.0 . . ?
C29 C35 H35A 120.0 . . ?
C48 C36 C29 120.6(2) . . ?
C48 C36 H36A 119.7 . . ?
C29 C36 H36A 119.7 . . ?
C53 C37 C40 120.07(19) . . ?
C53 C37 H37A 120.0 . . ?
C40 C37 H37A 120.0 . . ?
C56 C38 C41 120.2(2) . . ?
C56 C38 H38A 119.9 . . ?
C41 C38 H38A 119.9 . . ?
C28 C39 C47 119.73(19) . . ?
C28 C39 H39A 120.1 . . ?
C47 C39 H39A 120.1 . . ?
C52 C40 C37 120.05(19) . . ?
C52 C40 H40A 120.0 . . ?
C37 C40 H40A 120.0 . . ?
C24 C41 C38 120.6(2) . . ?
C24 C41 H41A 119.7 . . ?
C38 C41 H41A 119.7 . . ?
C46 C42 C28 120.41(19) . . ?
C46 C42 H42A 119.8 . . ?
C28 C42 H42A 119.8 . . ?
C51 C43 C26 120.8(2) . . ?
C51 C43 H43A 119.6 . . ?
C26 C43 H43A 119.6 . . ?
C34 C44 C51 120.1(2) . . ?
C34 C44 H44A 119.9 . . ?
C51 C44 H44A 119.9 . . ?
C52 C45 C50 120.45(19) . . ?
C52 C45 H45A 119.8 . . ?
C50 C45 H45A 119.8 . . ?
C42 C46 C55 120.16(18) . . ?
C42 C46 H46A 119.9 . . ?
C55 C46 H46A 119.9 . . ?
C39 C47 C55 120.87(18) . . ?
C39 C47 H47A 119.6 . . ?
C55 C47 H47A 119.6 . . ?
C36 C48 C30 119.04(19) . . ?
C36 C48 P1 118.75(15) . . ?
C30 C48 P1 122.18(17) . . ?
C22 C49 C54 120.5(2) . . ?
C22 C49 H49A 119.8 . . ?
C54 C49 H49A 119.8 . . ?
C45 C50 C53 118.85(18) . . ?
C45 C50 P2 121.98(15) . . ?
C53 C50 P2 118.80(15) . . ?
C43 C51 C44 118.74(18) . . ?
C43 C51 P2 120.06(15) . . ?
C44 C51 P2 121.16(16) . . ?
C40 C52 C45 120.1(2) . . ?
C40 C52 H52A 120.0 . . ?
C45 C52 H52A 120.0 . . ?
C37 C53 C50 120.47(19) . . ?
C37 C53 H53A 119.8 . . ?
C50 C53 H53A 119.8 . . ?
C49 C54 C33 118.2(2) . . ?
C49 C54 P1 124.04(16) . . ?
C33 C54 P1 117.63(16) . . ?
C46 C55 C47 118.94(18) . . ?
C46 C55 P2 123.59(15) . . ?
C47 C55 P2 117.46(15) . . ?
C38 C56 C25 118.83(18) . . ?
C38 C56 P1 123.07(16) . . ?
C25 C56 P1 118.10(16) . . ?
O1 Cl1 O3 111.09(16) . . ?
O1 Cl1 O2 111.99(14) . . ?
O3 Cl1 O2 108.03(13) . . ?
O1 Cl1 O4 108.47(12) . . ?
O3 Cl1 O4 107.05(14) . . ?
O2 Cl1 O4 110.11(12) . . ?
C57 O5 H5 109.5 . . ?
O5 C57 C58 112.45(19) . . ?
O5 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
O5 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Cu1 P1 C48 -128.05(9) . . . . ?
N1 Cu1 P1 C48 150.30(9) . . . . ?
P2 Cu1 P1 C48 33.43(8) . . . . ?
N5 Cu1 P1 C54 111.67(9) . . . . ?
N1 Cu1 P1 C54 30.02(8) . . . . ?
P2 Cu1 P1 C54 -86.85(8) . . . . ?
N5 Cu1 P1 C56 -5.53(9) . . . . ?
N1 Cu1 P1 C56 -87.17(9) . . . . ?
P2 Cu1 P1 C56 155.96(8) . . . . ?
N5 Cu1 P2 C50 -150.40(8) . . . . ?
N1 Cu1 P2 C50 -65.02(8) . . . . ?
P1 Cu1 P2 C50 50.02(7) . . . . ?
N5 Cu1 P2 C55 -37.95(9) . . . . ?
N1 Cu1 P2 C55 47.43(8) . . . . ?
P1 Cu1 P2 C55 162.47(7) . . . . ?
N5 Cu1 P2 C51 90.20(10) . . . . ?
N1 Cu1 P2 C51 175.58(9) . . . . ?
P1 Cu1 P2 C51 -69.38(8) . . . . ?
N5 Cu1 N1 C1 179.73(18) . . . . ?
P1 Cu1 N1 C1 -70.76(17) . . . . ?
P2 Cu1 N1 C1 59.53(18) . . . . ?
N5 Cu1 N1 C4 -2.11(13) . . . . ?
P1 Cu1 N1 C4 107.40(12) . . . . ?
P2 Cu1 N1 C4 -122.31(12) . . . . ?
C5 N3 N4 C6 -0.2(2) . . . . ?
N1 Cu1 N5 C6 171.6(2) . . . . ?
P1 Cu1 N5 C6 74.0(2) . . . . ?
P2 Cu1 N5 C6 -88.0(2) . . . . ?
N1 Cu1 N5 C5 4.08(12) . . . . ?
P1 Cu1 N5 C5 -93.45(13) . . . . ?
P2 Cu1 N5 C5 104.55(13) . . . . ?
C4 N1 C1 C2 -0.4(3) . . . . ?
Cu1 N1 C1 C2 177.70(15) . . . . ?
N1 C1 C2 C3 1.4(3) . . . . ?
C4 N2 C3 C2 0.3(3) . . . . ?
C1 C2 C3 N2 -1.3(3) . . . . ?
C3 N2 C4 N1 0.8(3) . . . . ?
C3 N2 C4 C5 -178.19(17) . . . . ?
C1 N1 C4 N2 -0.8(3) . . . . ?
Cu1 N1 C4 N2 -179.19(15) . . . . ?
C1 N1 C4 C5 178.26(17) . . . . ?
Cu1 N1 C4 C5 -0.2(2) . . . . ?
N4 N3 C5 N5 0.1(2) . . . . ?
N4 N3 C5 C4 178.10(18) . . . . ?
C6 N5 C5 N3 -0.1(2) . . . . ?
Cu1 N5 C5 N3 172.23(13) . . . . ?
C6 N5 C5 C4 -178.13(17) . . . . ?
Cu1 N5 C5 C4 -5.8(2) . . . . ?
N2 C4 C5 N3 5.3(3) . . . . ?
N1 C4 C5 N3 -173.76(18) . . . . ?
N2 C4 C5 N5 -176.83(17) . . . . ?
N1 C4 C5 N5 4.1(3) . . . . ?
C5 N5 C6 N4 0.0(2) . . . . ?
Cu1 N5 C6 N4 -168.14(16) . . . . ?
C5 N5 C6 C7 -179.55(19) . . . . ?
Cu1 N5 C6 C7 12.3(3) . . . . ?
N3 N4 C6 N5 0.1(2) . . . . ?
N3 N4 C6 C7 179.66(17) . . . . ?
N5 C6 C7 C10 8.7(3) . . . . ?
N4 C6 C7 C10 -170.76(19) . . . . ?
N5 C6 C7 C9 -112.3(2) . . . . ?
N4 C6 C7 C9 68.3(2) . . . . ?
N5 C6 C7 C8 127.6(2) . . . . ?
N4 C6 C7 C8 -51.8(2) . . . . ?
C27 C21 C22 C49 0.3(4) . . . . ?
C34 C23 C26 C43 -0.1(3) . . . . ?
C22 C21 C27 C33 -0.5(4) . . . . ?
C48 C30 C31 C35 0.9(3) . . . . ?
C56 C25 C32 C24 0.5(3) . . . . ?
C41 C24 C32 C25 -0.2(3) . . . . ?
C21 C27 C33 C54 -0.1(4) . . . . ?
C26 C23 C34 C44 0.2(3) . . . . ?
C30 C31 C35 C29 -0.4(3) . . . . ?
C36 C29 C35 C31 -0.8(3) . . . . ?
C35 C29 C36 C48 1.5(3) . . . . ?
C42 C28 C39 C47 -1.2(3) . . . . ?
C53 C37 C40 C52 1.4(3) . . . . ?
C32 C24 C41 C38 -0.3(4) . . . . ?
C56 C38 C41 C24 0.6(4) . . . . ?
C39 C28 C42 C46 1.3(3) . . . . ?
C23 C26 C43 C51 -0.4(3) . . . . ?
C23 C34 C44 C51 0.4(3) . . . . ?
C28 C42 C46 C55 -0.2(3) . . . . ?
C28 C39 C47 C55 -0.1(3) . . . . ?
C29 C36 C48 C30 -1.0(3) . . . . ?
C29 C36 C48 P1 176.93(16) . . . . ?
C31 C30 C48 C36 -0.2(3) . . . . ?
C31 C30 C48 P1 -178.02(17) . . . . ?
C54 P1 C48 C36 161.84(16) . . . . ?
C56 P1 C48 C36 -89.41(17) . . . . ?
Cu1 P1 C48 C36 38.16(18) . . . . ?
C54 P1 C48 C30 -20.33(19) . . . . ?
C56 P1 C48 C30 88.41(18) . . . . ?
Cu1 P1 C48 C30 -144.01(15) . . . . ?
C21 C22 C49 C54 0.5(4) . . . . ?
C52 C45 C50 C53 0.8(3) . . . . ?
C52 C45 C50 P2 -172.22(15) . . . . ?
C55 P2 C50 C45 -29.00(18) . . . . ?
C51 P2 C50 C45 -137.85(16) . . . . ?
Cu1 P2 C50 C45 87.89(16) . . . . ?
C55 P2 C50 C53 157.96(15) . . . . ?
C51 P2 C50 C53 49.11(17) . . . . ?
Cu1 P2 C50 C53 -85.15(15) . . . . ?
C26 C43 C51 C44 1.0(3) . . . . ?
C26 C43 C51 P2 -176.97(16) . . . . ?
C34 C44 C51 C43 -1.0(3) . . . . ?
C34 C44 C51 P2 176.96(16) . . . . ?
C50 P2 C51 C43 -141.10(16) . . . . ?
C55 P2 C51 C43 110.79(17) . . . . ?
Cu1 P2 C51 C43 -19.57(19) . . . . ?
C50 P2 C51 C44 41.01(18) . . . . ?
C55 P2 C51 C44 -67.11(18) . . . . ?
Cu1 P2 C51 C44 162.54(13) . . . . ?
C37 C40 C52 C45 -0.7(3) . . . . ?
C50 C45 C52 C40 -0.4(3) . . . . ?
C40 C37 C53 C50 -1.0(3) . . . . ?
C45 C50 C53 C37 -0.1(3) . . . . ?
P2 C50 C53 C37 173.18(15) . . . . ?
C22 C49 C54 C33 -1.1(3) . . . . ?
C22 C49 C54 P1 174.90(18) . . . . ?
C27 C33 C54 C49 0.8(3) . . . . ?
C27 C33 C54 P1 -175.37(18) . . . . ?
C48 P1 C54 C49 116.38(19) . . . . ?
C56 P1 C54 C49 7.9(2) . . . . ?
Cu1 P1 C54 C49 -115.18(17) . . . . ?
C48 P1 C54 C33 -67.64(18) . . . . ?
C56 P1 C54 C33 -176.09(16) . . . . ?
Cu1 P1 C54 C33 60.80(17) . . . . ?
C42 C46 C55 C47 -1.0(3) . . . . ?
C42 C46 C55 P2 178.04(15) . . . . ?
C39 C47 C55 C46 1.1(3) . . . . ?
C39 C47 C55 P2 -177.97(16) . . . . ?
C50 P2 C55 C46 -49.99(19) . . . . ?
C51 P2 C55 C46 56.63(19) . . . . ?
Cu1 P2 C55 C46 -164.26(15) . . . . ?
C50 P2 C55 C47 129.08(16) . . . . ?
C51 P2 C55 C47 -124.30(16) . . . . ?
Cu1 P2 C55 C47 14.81(17) . . . . ?
C41 C38 C56 C25 -0.2(3) . . . . ?
C41 C38 C56 P1 178.60(18) . . . . ?
C32 C25 C56 C38 -0.3(3) . . . . ?
C32 C25 C56 P1 -179.21(16) . . . . ?
C48 P1 C56 C38 -5.1(2) . . . . ?
C54 P1 C56 C38 103.65(19) . . . . ?
Cu1 P1 C56 C38 -135.34(17) . . . . ?
C48 P1 C56 C25 173.75(16) . . . . ?
C54 P1 C56 C25 -77.50(17) . . . . ?
Cu1 P1 C56 C25 43.51(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         1.475
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.053
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1505537'
_audit_update_record             
;
2017-08-29 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C166 H150 Cl6 Cu4 N10 O16 P8'
_chemical_formula_weight         3255.58

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.376(4)
_cell_length_b                   21.438(4)
_cell_length_c                   24.102(5)
_cell_angle_alpha                65.81(3)
_cell_angle_beta                 70.12(3)
_cell_angle_gamma                88.58(3)
_cell_volume                     7633(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    19074
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      25.50

_exptl_crystal_description       prism
_exptl_crystal_colour            light-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    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3364
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.8362
_exptl_absorpt_correction_T_max  0.8684
_exptl_absorpt_process_details   
'spherical harmonics expansion of the absorption surface (Katayama, et al. 1986)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mar CCD 165 nm'
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26642
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.50
_reflns_number_total             26642
_reflns_number_gt                19074
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Mar CCD'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_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)+(0.1880P)²+24.5885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         26642
_refine_ls_number_parameters     1891
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0874
_refine_ls_wR_factor_ref         0.2954
_refine_ls_wR_factor_gt          0.2795
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Cu2 Cu 0.91317(5) 0.46910(4) 0.26362(4) 0.0296(2) Uani 1 1 d . . .
Cu1 Cu 0.61518(5) 0.45315(4) 0.22455(4) 0.0342(2) Uani 1 1 d . . .
P4 P 0.94374(10) 0.38270(9) 0.34310(9) 0.0301(4) Uani 1 1 d . . .
P1 P 0.58122(11) 0.56065(10) 0.18268(10) 0.0352(4) Uani 1 1 d . . .
P3 P 0.99333(10) 0.57301(9) 0.20431(9) 0.0304(4) Uani 1 1 d . . .
P2 P 0.55153(11) 0.35762(9) 0.23252(10) 0.0337(4) Uani 1 1 d . . .
N5 N 0.6598(3) 0.4405(3) 0.3017(3) 0.0295(12) Uani 1 1 d . . .
N2 N 0.8719(3) 0.4531(3) 0.1967(3) 0.0286(11) Uani 1 1 d . . .
N1 N 0.7476(3) 0.4533(3) 0.1749(3) 0.0282(11) Uani 1 1 d . . .
N3 N 0.7811(3) 0.4640(3) 0.3088(3) 0.0327(12) Uani 1 1 d . . .
C83 C 0.7904(4) 0.4522(3) 0.2117(3) 0.0270(13) Uani 1 1 d . . .
C82 C 0.7436(4) 0.4517(3) 0.2744(3) 0.0280(13) Uani 1 1 d . . .
C81 C 0.4416(4) 0.3525(3) 0.2455(4) 0.0378(16) Uani 1 1 d . . .
N4 N 0.7169(3) 0.4592(3) 0.3627(3) 0.0353(13) Uani 1 1 d . . .
H4A H 0.7218 0.4643 0.3949 0.042 Uiso 1 1 calc R . .
C80 C 0.9994(4) 0.4172(3) 0.3783(3) 0.0306(14) Uani 1 1 d . . .
C79 C 1.0957(4) 0.5656(3) 0.2086(3) 0.0325(14) Uani 1 1 d . . .
C78 C 1.0047(4) 0.3185(4) 0.3251(3) 0.0337(15) Uani 1 1 d . . .
C77 C 0.6011(4) 0.3450(4) 0.1585(4) 0.0420(17) Uani 1 1 d . . .
C76 C 0.9619(4) 0.6460(3) 0.2239(4) 0.0327(15) Uani 1 1 d . . .
C75 C 0.8770(4) 0.4576(3) 0.0956(4) 0.0340(15) Uani 1 1 d . . .
H75A H 0.9074 0.4599 0.0545 0.041 Uiso 1 1 calc R . .
C74 C 0.6607(4) 0.6316(4) 0.1535(4) 0.0398(17) Uani 1 1 d . . .
C73 C 1.1213(5) 0.5901(4) 0.2457(4) 0.0398(16) Uani 1 1 d . . .
H73A H 1.0879 0.6156 0.2652 0.048 Uiso 1 1 calc R . .
C72 C 1.1031(5) 0.2878(4) 0.2445(4) 0.0383(16) Uani 1 1 d . . .
H72A H 1.1349 0.2989 0.2011 0.046 Uiso 1 1 calc R . .
C71 C 0.5613(4) 0.2793(4) 0.2976(4) 0.0364(16) Uani 1 1 d . . .
C70 C 0.9000(4) 0.6353(4) 0.2820(4) 0.0371(16) Uani 1 1 d . . .
H70A H 0.8746 0.5908 0.3117 0.044 Uiso 1 1 calc R . .
C69 C 0.9423(5) 0.6478(4) 0.0381(4) 0.0432(18) Uani 1 1 d . . .
H69A H 0.8943 0.6524 0.0287 0.052 Uiso 1 1 calc R . .
C68 C 1.0083(4) 0.6107(3) 0.1169(3) 0.0336(15) Uani 1 1 d . . .
C67 C 0.9699(5) 0.4729(4) 0.3911(4) 0.0367(16) Uani 1 1 d . . .
H67A H 0.9242 0.4904 0.3815 0.044 Uiso 1 1 calc R . .
C66 C 0.7096(5) 0.6249(4) 0.1915(4) 0.0421(17) Uani 1 1 d . . .
H66A H 0.7036 0.5837 0.2277 0.050 Uiso 1 1 calc R . .
C65 C 0.9371(5) 0.6177(3) 0.1019(4) 0.0360(15) Uani 1 1 d . . .
H65A H 0.8857 0.6019 0.1353 0.043 Uiso 1 1 calc R . .
C64 C 0.4974(5) 0.2284(4) 0.3435(4) 0.0467(19) Uani 1 1 d . . .
H64A H 0.4451 0.2308 0.3409 0.056 Uiso 1 1 calc R . .
C63 C 0.4944(4) 0.5810(4) 0.2383(4) 0.0371(16) Uani 1 1 d . . .
C62 C 0.9159(4) 0.4559(3) 0.1375(3) 0.0311(14) Uani 1 1 d . . .
H62A H 0.9729 0.4567 0.1247 0.037 Uiso 1 1 calc R . .
C61 C 0.5616(4) 0.4387(4) 0.4095(4) 0.0379(16) Uani 1 1 d . . .
C60 C 1.1464(4) 0.5268(4) 0.1803(4) 0.0377(16) Uani 1 1 d . . .
H60A H 1.1293 0.5090 0.1565 0.045 Uiso 1 1 calc R . .
C59 C 1.0852(5) 0.6348(4) 0.0671(4) 0.0398(16) Uani 1 1 d . . .
H59A H 1.1332 0.6313 0.0766 0.048 Uiso 1 1 calc R . .
C58 C 0.4276(5) 0.5299(4) 0.2819(4) 0.0412(17) Uani 1 1 d . . .
H58A H 0.4274 0.4876 0.2797 0.049 Uiso 1 1 calc R . .
C57 C 1.0783(5) 0.4787(4) 0.4301(4) 0.0438(18) Uani 1 1 d . . .
H57A H 1.1050 0.4996 0.4469 0.053 Uiso 1 1 calc R . .
C56 C 1.0535(4) 0.3342(3) 0.2611(3) 0.0327(14) Uani 1 1 d . . .
H56A H 1.0532 0.3767 0.2284 0.039 Uiso 1 1 calc R . .
C55 C 0.3032(5) 0.3560(4) 0.3118(5) 0.0463(19) Uani 1 1 d . . .
H55A H 0.2670 0.3582 0.3494 0.056 Uiso 1 1 calc R . .
C54 C 0.8513(4) 0.3307(4) 0.4123(4) 0.0362(15) Uani 1 1 d . . .
C53 C 1.2218(5) 0.5147(4) 0.1874(4) 0.0469(19) Uani 1 1 d . . .
H53A H 1.2557 0.4895 0.1677 0.056 Uiso 1 1 calc R . .
C52 C 0.6444(4) 0.4452(4) 0.3581(3) 0.0325(14) Uani 1 1 d . . .
C51 C 0.3865(5) 0.3561(4) 0.3010(4) 0.0436(18) Uani 1 1 d . . .
H51A H 0.4060 0.3586 0.3316 0.052 Uiso 1 1 calc R . .
C50 C 0.3635(5) 0.6030(4) 0.3311(4) 0.054(2) Uani 1 1 d . . .
H50A H 0.3196 0.6101 0.3622 0.065 Uiso 1 1 calc R . .
C49 C 0.7664(5) 0.6797(4) 0.1748(5) 0.049(2) Uani 1 1 d . . .
H49A H 0.7981 0.6753 0.2002 0.059 Uiso 1 1 calc R . .
C48 C 0.6404(5) 0.2721(4) 0.3008(4) 0.0434(18) Uani 1 1 d . . .
H48A H 0.6842 0.3061 0.2695 0.052 Uiso 1 1 calc R . .
C47 C 1.0693(4) 0.3935(4) 0.3915(4) 0.0368(16) Uani 1 1 d . . .
H47A H 1.0899 0.3565 0.3830 0.044 Uiso 1 1 calc R . .
C46 C 0.2740(5) 0.3526(4) 0.2663(5) 0.056(2) Uani 1 1 d . . .
H46A H 0.2182 0.3535 0.2729 0.067 Uiso 1 1 calc R . .
C45 C 1.0080(5) 0.5021(4) 0.4180(4) 0.0450(18) Uani 1 1 d . . .
H45A H 0.9864 0.5378 0.4282 0.054 Uiso 1 1 calc R . .
C44 C 0.7762(5) 0.7411(5) 0.1205(5) 0.053(2) Uani 1 1 d . . .
H44A H 0.8152 0.7774 0.1090 0.064 Uiso 1 1 calc R . .
C43 C 0.6136(5) 0.5834(4) 0.0541(4) 0.0446(18) Uani 1 1 d . . .
H43A H 0.6686 0.5864 0.0503 0.054 Uiso 1 1 calc R . .
C42 C 1.1961(5) 0.5767(5) 0.2536(4) 0.052(2) Uani 1 1 d . . .
H42A H 1.2125 0.5923 0.2791 0.062 Uiso 1 1 calc R . .
C41 C 1.1044(5) 0.2254(4) 0.2927(4) 0.0413(17) Uani 1 1 d . . .
H41A H 1.1370 0.1939 0.2821 0.050 Uiso 1 1 calc R . .
C40 C 1.0572(6) 0.2094(4) 0.3571(4) 0.054(2) Uani 1 1 d . . .
H40A H 1.0595 0.1677 0.3899 0.064 Uiso 1 1 calc R . .
C39 C 1.1083(5) 0.4240(4) 0.4169(4) 0.0447(18) Uani 1 1 d . . .
H39A H 1.1551 0.4076 0.4253 0.054 Uiso 1 1 calc R . .
C38 C 0.7925(4) 0.4558(3) 0.1156(3) 0.0331(14) Uani 1 1 d . . .
H38A H 0.7658 0.4562 0.0879 0.040 Uiso 1 1 calc R . .
C37 C 1.0180(5) 0.6712(4) -0.0119(4) 0.0490(19) Uani 1 1 d . . .
H37A H 1.0211 0.6914 -0.0550 0.059 Uiso 1 1 calc R . .
C36 C 0.3630(5) 0.5394(4) 0.3274(4) 0.0462(18) Uani 1 1 d . . .
H36A H 0.3191 0.5044 0.3555 0.055 Uiso 1 1 calc R . .
C35 C 0.4977(5) 0.3945(4) 0.4041(4) 0.0472(19) Uani 1 1 d . . .
H35A H 0.4445 0.3897 0.4364 0.071 Uiso 1 1 calc R . .
H35B H 0.5143 0.3497 0.4111 0.071 Uiso 1 1 calc R . .
H35C H 0.4946 0.4166 0.3614 0.071 Uiso 1 1 calc R . .
C33 C 0.4113(5) 0.3481(4) 0.2003(4) 0.0438(18) Uani 1 1 d . . .
H33A H 0.4473 0.3453 0.1629 0.053 Uiso 1 1 calc R . .
C32 C 1.0069(6) 0.2548(4) 0.3733(4) 0.048(2) Uani 1 1 d . . .
H32A H 0.9741 0.2428 0.4167 0.058 Uiso 1 1 calc R . .
C31 C 0.5531(5) 0.5752(5) 0.1128(4) 0.053(2) Uani 1 1 d . . .
C30 C 0.9100(5) 0.7564(4) 0.2526(4) 0.049(2) Uani 1 1 d . . .
H30A H 0.8917 0.7935 0.2616 0.059 Uiso 1 1 calc R . .
C29 C 0.8752(5) 0.6911(4) 0.2965(4) 0.0442(18) Uani 1 1 d . . .
H29A H 0.8346 0.6834 0.3365 0.053 Uiso 1 1 calc R . .
C28 C 0.3275(6) 0.3478(5) 0.2112(5) 0.056(2) Uani 1 1 d . . .
H28A H 0.3073 0.3444 0.1813 0.067 Uiso 1 1 calc R . .
C27 C 0.5892(6) 0.1681(5) 0.3957(5) 0.055(2) Uani 1 1 d . . .
H27A H 0.5981 0.1311 0.4295 0.066 Uiso 1 1 calc R . .
C26 C 0.6208(5) 0.4019(5) 0.0987(4) 0.055(2) Uani 1 1 d . . .
H26A H 0.6067 0.4444 0.0975 0.065 Uiso 1 1 calc R . .
C25 C 0.5382(5) 0.5105(4) 0.3971(4) 0.049(2) Uani 1 1 d . . .
H25A H 0.4856 0.5074 0.4294 0.074 Uiso 1 1 calc R . .
H25B H 0.5348 0.5323 0.3545 0.074 Uiso 1 1 calc R . .
H25C H 0.5793 0.5374 0.3996 0.074 Uiso 1 1 calc R . .
C24 C 0.5677(5) 0.4034(5) 0.4777(4) 0.056(2) Uani 1 1 d . . .
H24A H 0.5150 0.3993 0.5104 0.084 Uiso 1 1 calc R . .
H24B H 0.6082 0.4307 0.4803 0.084 Uiso 1 1 calc R . .
H24C H 0.5836 0.3584 0.4850 0.084 Uiso 1 1 calc R . .
C23 C 0.9987(6) 0.7122(4) 0.1803(4) 0.055(2) Uani 1 1 d . . .
H23A H 1.0412 0.7199 0.1412 0.066 Uiso 1 1 calc R . .
C22 C 0.5110(6) 0.1730(5) 0.3942(5) 0.062(3) Uani 1 1 d . . .
H22A H 0.4673 0.1397 0.4267 0.074 Uiso 1 1 calc R . .
C21 C 0.6547(6) 0.2168(4) 0.3483(4) 0.050(2) Uani 1 1 d . . .
H21A H 0.7078 0.2121 0.3487 0.060 Uiso 1 1 calc R . .
C20 C 1.0893(5) 0.6646(4) 0.0022(4) 0.0462(18) Uani 1 1 d . . .
H20A H 1.1405 0.6801 -0.0316 0.055 Uiso 1 1 calc R . .
C19 C 0.4944(5) 0.6439(4) 0.2423(4) 0.0475(19) Uani 1 1 d . . .
H19A H 0.5383 0.6788 0.2137 0.057 Uiso 1 1 calc R . .
C18 C 0.6712(6) 0.6940(4) 0.0996(4) 0.051(2) Uani 1 1 d . . .
H18A H 0.6398 0.6994 0.0739 0.061 Uiso 1 1 calc R . .
C17 C 1.2463(5) 0.5400(5) 0.2234(5) 0.054(2) Uani 1 1 d . . .
H17A H 1.2974 0.5323 0.2277 0.064 Uiso 1 1 calc R . .
C16 C 0.4288(6) 0.6552(5) 0.2892(5) 0.065(3) Uani 1 1 d . . .
H16A H 0.4291 0.6972 0.2920 0.078 Uiso 1 1 calc R . .
C15 C 0.7046(6) 0.2543(5) 0.5128(4) 0.063(3) Uani 1 1 d . . .
H15A H 0.6575 0.2271 0.5474 0.075 Uiso 1 1 calc R . .
C14 C 0.8077(8) 0.2822(9) 0.4092(6) 0.124(7) Uani 1 1 d . . .
H14A H 0.8278 0.2734 0.3725 0.149 Uiso 1 1 calc R . .
C13 C 0.6248(7) 0.2837(6) 0.1587(5) 0.067(3) Uani 1 1 d . . .
H13A H 0.6136 0.2450 0.1982 0.080 Uiso 1 1 calc R . .
C12 C 0.5962(6) 0.5873(6) 0.0018(5) 0.067(3) Uani 1 1 d . . .
H12A H 0.6387 0.5970 -0.0378 0.080 Uiso 1 1 calc R . .
C11 C 0.9726(7) 0.7677(4) 0.1944(5) 0.066(3) Uani 1 1 d . . .
H11A H 0.9973 0.8124 0.1646 0.079 Uiso 1 1 calc R . .
C10 C 0.6841(7) 0.3354(9) 0.0421(6) 0.093(5) Uani 1 1 d . . .
H10A H 0.7124 0.3319 0.0033 0.111 Uiso 1 1 calc R . .
C9 C 0.4530(7) 0.5704(12) 0.0670(7) 0.150(9) Uani 1 1 d . . .
H9A H 0.3979 0.5676 0.0710 0.180 Uiso 1 1 calc R . .
C8 C 0.7290(7) 0.7482(5) 0.0840(5) 0.062(2) Uani 1 1 d . . .
H8A H 0.7352 0.7899 0.0482 0.075 Uiso 1 1 calc R . .
C7 C 0.4726(7) 0.5683(10) 0.1181(6) 0.113(6) Uani 1 1 d . . .
H7A H 0.4306 0.5622 0.1569 0.135 Uiso 1 1 calc R . .
C6 C 0.7343(9) 0.2446(9) 0.4582(6) 0.131(8) Uani 1 1 d . . .
H6A H 0.7055 0.2125 0.4532 0.157 Uiso 1 1 calc R . .
C5 C 0.7457(7) 0.3054(7) 0.5161(5) 0.082(4) Uani 1 1 d . . .
H5A H 0.7238 0.3163 0.5515 0.099 Uiso 1 1 calc R . .
C4 C 0.6609(6) 0.3965(7) 0.0414(5) 0.072(3) Uani 1 1 d . . .
H4B H 0.6722 0.4349 0.0018 0.087 Uiso 1 1 calc R . .
C3 C 0.5152(8) 0.5766(10) 0.0081(6) 0.121(6) Uani 1 1 d . . .
H3A H 0.5019 0.5736 -0.0251 0.145 Uiso 1 1 calc R . .
C2 C 0.6653(8) 0.2788(8) 0.1010(6) 0.090(4) Uani 1 1 d . . .
H2A H 0.6801 0.2365 0.1019 0.109 Uiso 1 1 calc R . .
C1 C 0.8196(7) 0.3411(7) 0.4671(5) 0.082(4) Uani 1 1 d . . .
H1A H 0.8487 0.3733 0.4719 0.099 Uiso 1 1 calc R . .
Cu4 Cu 0.16350(5) 0.03429(4) 0.72860(4) 0.0306(2) Uani 1 1 d . . .
Cu3 Cu -0.17668(5) 0.04694(4) 0.77837(4) 0.0336(2) Uani 1 1 d . . .
P7 P 0.18470(10) -0.07196(8) 0.79144(9) 0.0281(4) Uani 1 1 d . . .
P8 P 0.26388(10) 0.11931(9) 0.64698(9) 0.0316(4) Uani 1 1 d . . .
P5 P -0.25492(11) -0.05625(9) 0.82137(9) 0.0334(4) Uani 1 1 d . . .
P6 P -0.23052(10) 0.14621(9) 0.76877(9) 0.0315(4) Uani 1 1 d . . .
Cl4 Cl 0.21376(17) -0.03794(13) 0.53449(12) 0.0613(6) Uani 1 1 d . . .
N7 N 0.0583(3) 0.0505(3) 0.7997(3) 0.0294(12) Uani 1 1 d . . .
N10 N -0.0623(3) 0.0535(3) 0.7017(3) 0.0294(12) Uani 1 1 d . . .
N8 N 0.0698(3) 0.0370(3) 0.6895(3) 0.0310(12) Uani 1 1 d . . .
C166 C 0.1174(4) -0.1070(3) 0.8777(3) 0.0313(14) Uani 1 1 d . . .
N6 N -0.0882(3) 0.0419(3) 0.8279(3) 0.0302(12) Uani 1 1 d . . .
C165 C -0.2041(4) -0.1313(4) 0.8522(4) 0.0365(16) Uani 1 1 d . . .
C164 C -0.0115(4) 0.0472(3) 0.7885(3) 0.0266(13) Uani 1 1 d . . .
N9 N 0.0534(3) 0.0399(3) 0.6377(3) 0.0325(12) Uani 1 1 d . . .
H9B H 0.0889 0.0362 0.6045 0.039 Uiso 1 1 calc R . .
C163 C 0.3631(4) 0.0909(4) 0.6159(3) 0.0359(15) Uani 1 1 d . . .
C162 C -0.3314(4) 0.1505(3) 0.7614(4) 0.0336(15) Uani 1 1 d . . .
C161 C -0.0014(4) 0.0465(3) 0.7258(3) 0.0286(13) Uani 1 1 d . . .
C160 C -0.0964(4) 0.0387(3) 0.8863(3) 0.0338(15) Uani 1 1 d . . .
H16B H -0.1489 0.0352 0.9160 0.041 Uiso 1 1 calc R . .
C159 C 0.0487(4) 0.0474(3) 0.8587(4) 0.0335(15) Uani 1 1 d . . .
H15B H 0.0950 0.0500 0.8692 0.040 Uiso 1 1 calc R . .
C158 C -0.0253(4) 0.0494(3) 0.6446(3) 0.0297(14) Uani 1 1 d . . .
C157 C -0.2929(4) -0.0745(4) 0.7668(4) 0.0365(16) Uani 1 1 d . . .
C156 C 0.2899(4) -0.0717(3) 0.7901(3) 0.0305(14) Uani 1 1 d . . .
C155 C 0.1663(4) -0.1437(3) 0.7734(3) 0.0320(14) Uani 1 1 d . . .
C154 C -0.3412(5) 0.1503(4) 0.7062(4) 0.0420(17) Uani 1 1 d . . .
H15C H -0.2950 0.1514 0.6718 0.050 Uiso 1 1 calc R . .
C153 C -0.1666(4) 0.2233(3) 0.6992(4) 0.0339(15) Uani 1 1 d . . .
C152 C 0.1440(5) -0.1266(4) 0.9301(4) 0.0399(17) Uani 1 1 d . . .
H15D H 0.2001 -0.1221 0.9227 0.048 Uiso 1 1 calc R . .
C151 C 0.1463(5) -0.1323(4) 0.7194(4) 0.0398(16) Uani 1 1 d . . .
H15E H 0.1477 -0.0874 0.6897 0.048 Uiso 1 1 calc R . .
C150 C 0.3152(4) -0.0313(4) 0.8156(4) 0.0366(15) Uani 1 1 d . . .
H15F H 0.2774 -0.0086 0.8357 0.044 Uiso 1 1 calc R . .
C149 C 0.2350(4) 0.1619(3) 0.5751(4) 0.0371(16) Uani 1 1 d . . .
C148 C 0.2931(4) 0.1907(4) 0.6614(4) 0.0351(15) Uani 1 1 d . . .
C147 C -0.0642(4) 0.0524(4) 0.5970(4) 0.0356(15) Uani 1 1 d . . .
C146 C -0.0810(5) -0.1862(4) 0.8341(4) 0.0439(18) Uani 1 1 d . . .
H14B H -0.0262 -0.1846 0.8091 0.053 Uiso 1 1 calc R . .
C145 C -0.2438(4) 0.1643(4) 0.8392(4) 0.0390(16) Uani 1 1 d . . .
C144 C -0.0244(5) -0.1410(4) 0.9537(4) 0.048(2) Uani 1 1 d . . .
H14C H -0.0807 -0.1459 0.9616 0.057 Uiso 1 1 calc R . .
C142 C -0.1214(4) -0.1284(4) 0.8165(4) 0.0380(16) Uani 1 1 d . . .
H14D H -0.0929 -0.0877 0.7808 0.046 Uiso 1 1 calc R . .
C141 C 0.3474(5) -0.1032(5) 0.7578(4) 0.048(2) Uani 1 1 d . . .
H14E H 0.3310 -0.1290 0.7398 0.058 Uiso 1 1 calc R . .
C140 C -0.2440(5) -0.1925(4) 0.9065(4) 0.051(2) Uani 1 1 d . . .
H14F H -0.2992 -0.1949 0.9311 0.061 Uiso 1 1 calc R . .
C139 C 0.0326(4) -0.1148(3) 0.8907(4) 0.0356(15) Uani 1 1 d . . .
H13B H 0.0141 -0.1020 0.8561 0.043 Uiso 1 1 calc R . .
C138 C -0.3430(5) -0.0939(5) 0.6760(4) 0.049(2) Uani 1 1 d . . .
H13C H -0.3587 -0.1003 0.6453 0.059 Uiso 1 1 calc R . .
C137 C -0.3144(4) -0.0198(4) 0.7210(4) 0.0407(17) Uani 1 1 d . . .
H13D H -0.3118 0.0238 0.7205 0.049 Uiso 1 1 calc R . .
C136 C 0.1236(5) -0.1887(4) 0.7091(4) 0.048(2) Uani 1 1 d . . .
H13E H 0.1101 -0.1809 0.6729 0.058 Uiso 1 1 calc R . .
C135 C 0.3192(5) 0.2576(4) 0.6130(4) 0.0401(16) Uani 1 1 d . . .
H13F H 0.3183 0.2682 0.5718 0.048 Uiso 1 1 calc R . .
C134 C 0.1220(5) -0.2547(4) 0.7530(4) 0.0463(19) Uani 1 1 d . . .
H13G H 0.1053 -0.2918 0.7473 0.056 Uiso 1 1 calc R . .
C133 C -0.0809(5) 0.2267(4) 0.6845(4) 0.0459(19) Uani 1 1 d . . .
H13H H -0.0593 0.1910 0.7103 0.055 Uiso 1 1 calc R . .
C132 C -0.0284(5) 0.0406(4) 0.9035(4) 0.0369(16) Uani 1 1 d . . .
H13I H -0.0349 0.0373 0.9445 0.044 Uiso 1 1 calc R . .
C131 C -0.1039(5) -0.0219(4) 0.6191(4) 0.0392(16) Uani 1 1 d . . .
H13J H -0.1295 -0.0219 0.5895 0.059 Uiso 1 1 calc R . .
H13K H -0.1447 -0.0379 0.6622 0.059 Uiso 1 1 calc R . .
H13L H -0.0620 -0.0519 0.6191 0.059 Uiso 1 1 calc R . .
C130 C -0.3397(5) -0.0295(5) 0.6761(4) 0.0464(19) Uani 1 1 d . . .
H13M H -0.3544 0.0074 0.6459 0.056 Uiso 1 1 calc R . .
C129 C 0.3968(5) -0.0253(5) 0.8108(4) 0.0481(19) Uani 1 1 d . . .
H12B H 0.4135 0.0006 0.8286 0.058 Uiso 1 1 calc R . .
C128 C -0.3392(5) -0.0745(4) 0.9492(4) 0.0437(18) Uani 1 1 d . . .
H12C H -0.2873 -0.0765 0.9525 0.052 Uiso 1 1 calc R . .
O13 O 0.1933(4) 0.0065(4) 0.5665(4) 0.0682(18) Uani 1 1 d . . .
C127 C -0.1222(5) -0.2459(4) 0.8885(4) 0.0441(18) Uani 1 1 d . . .
H12D H -0.0948 -0.2841 0.9009 0.053 Uiso 1 1 calc R . .
C126 C 0.3230(5) 0.2263(4) 0.7350(4) 0.0456(18) Uani 1 1 d . . .
H12E H 0.3242 0.2161 0.7761 0.055 Uiso 1 1 calc R . .
C125 C -0.1963(5) 0.2771(4) 0.6620(4) 0.0470(19) Uani 1 1 d . . .
H12F H -0.2531 0.2768 0.6728 0.056 Uiso 1 1 calc R . .
O14 O 0.2665(5) -0.0827(4) 0.5596(4) 0.083(2) Uani 1 1 d . . .
C124 C -0.0287(5) 0.2830(4) 0.6320(4) 0.048(2) Uani 1 1 d . . .
H12G H 0.0279 0.2860 0.6230 0.058 Uiso 1 1 calc R . .
C123 C -0.0606(6) 0.3349(4) 0.5926(4) 0.049(2) Uani 1 1 d . . .
H12H H -0.0252 0.3713 0.5555 0.059 Uiso 1 1 calc R . .
C122 C 0.2946(5) 0.1758(4) 0.7231(4) 0.0411(17) Uani 1 1 d . . .
H12I H 0.2762 0.1314 0.7562 0.049 Uiso 1 1 calc R . .
C121 C 0.3629(6) 0.0312(4) 0.6067(5) 0.059(2) Uani 1 1 d . . .
H12J H 0.3128 0.0061 0.6178 0.070 Uiso 1 1 calc R . .
C120 C -0.3474(5) -0.0669(4) 0.8903(4) 0.0436(18) Uani 1 1 d . . .
C119 C -0.2978(5) -0.1389(4) 0.7665(4) 0.0461(18) Uani 1 1 d . . .
H11B H -0.2841 -0.1763 0.7968 0.055 Uiso 1 1 calc R . .
C118 C 0.3469(5) 0.3090(4) 0.6256(4) 0.0451(18) Uani 1 1 d . . .
H11C H 0.3632 0.3541 0.5935 0.054 Uiso 1 1 calc R . .
C117 C 0.2767(5) 0.1585(5) 0.5165(4) 0.054(2) Uani 1 1 d . . .
H11D H 0.3239 0.1366 0.5115 0.064 Uiso 1 1 calc R . .
C116 C 0.0012(5) 0.0760(5) 0.5286(4) 0.0480(19) Uani 1 1 d . . .
H11E H -0.0247 0.0777 0.4987 0.072 Uiso 1 1 calc R . .
H11F H 0.0411 0.0442 0.5292 0.072 Uiso 1 1 calc R . .
H11G H 0.0284 0.1211 0.5149 0.072 Uiso 1 1 calc R . .
C115 C -0.1434(6) 0.3329(4) 0.6081(5) 0.054(2) Uani 1 1 d . . .
H11H H -0.1648 0.3689 0.5826 0.065 Uiso 1 1 calc R . .
C114 C 0.1803(5) 0.2213(4) 0.4708(4) 0.0484(19) Uani 1 1 d . . .
H11I H 0.1624 0.2413 0.4359 0.058 Uiso 1 1 calc R . .
C113 C 0.1666(6) -0.2111(4) 0.8159(4) 0.0451(18) Uani 1 1 d . . .
H11J H 0.1815 -0.2192 0.8516 0.054 Uiso 1 1 calc R . .
C112 C 0.0042(5) -0.1600(4) 1.0055(4) 0.052(2) Uani 1 1 d . . .
H11K H -0.0333 -0.1775 1.0482 0.063 Uiso 1 1 calc R . .
C111 C 0.4377(5) 0.1243(5) 0.6021(5) 0.058(2) Uani 1 1 d . . .
H11L H 0.4393 0.1638 0.6091 0.070 Uiso 1 1 calc R . .
C110 C 0.1648(5) 0.1947(4) 0.5809(4) 0.049(2) Uani 1 1 d . . .
H11M H 0.1350 0.1962 0.6205 0.059 Uiso 1 1 calc R . .
C109 C -0.1291(5) 0.1014(4) 0.5960(4) 0.0434(18) Uani 1 1 d . . .
H10B H -0.1536 0.1029 0.5654 0.065 Uiso 1 1 calc R . .
H10C H -0.1036 0.1468 0.5834 0.065 Uiso 1 1 calc R . .
H10D H -0.1710 0.0855 0.6388 0.065 Uiso 1 1 calc R . .
C108 C 0.4526(5) -0.0575(6) 0.7798(5) 0.064(3) Uani 1 1 d . . .
H10E H 0.5072 -0.0536 0.7768 0.077 Uiso 1 1 calc R . .
C107 C -0.2043(6) -0.2491(4) 0.9247(4) 0.054(2) Uani 1 1 d . . .
H10F H -0.2323 -0.2894 0.9612 0.065 Uiso 1 1 calc R . .
C106 C 0.1450(6) -0.2668(4) 0.8063(4) 0.052(2) Uani 1 1 d . . .
H10G H 0.1458 -0.3117 0.8350 0.062 Uiso 1 1 calc R . .
C105 C 0.3498(5) 0.2924(4) 0.6861(4) 0.0489(19) Uani 1 1 d . . .
H10H H 0.3702 0.3261 0.6943 0.059 Uiso 1 1 calc R . .
C104 C -0.2742(5) 0.1105(5) 0.9013(4) 0.049(2) Uani 1 1 d . . .
H10I H -0.2881 0.0664 0.9061 0.059 Uiso 1 1 calc R . .
C103 C -0.2842(5) 0.1209(6) 0.9556(4) 0.057(2) Uani 1 1 d . . .
H10J H -0.3045 0.0842 0.9968 0.068 Uiso 1 1 calc R . .
C102 C -0.4870(5) 0.1466(4) 0.7511(5) 0.051(2) Uani 1 1 d . . .
H10K H -0.5387 0.1442 0.7481 0.061 Uiso 1 1 calc R . .
C101 C -0.4796(5) 0.1485(5) 0.8048(5) 0.058(2) Uani 1 1 d . . .
H10L H -0.5267 0.1482 0.8382 0.070 Uiso 1 1 calc R . .
C100 C -0.4070(6) -0.0790(6) 1.0013(5) 0.064(3) Uani 1 1 d . . .
H10M H -0.4017 -0.0867 1.0406 0.077 Uiso 1 1 calc R . .
C99 C 0.5111(6) 0.0430(5) 0.5688(4) 0.055(2) Uani 1 1 d . . .
H99A H 0.5603 0.0263 0.5544 0.066 Uiso 1 1 calc R . .
C98 C 0.0871(6) -0.1528(5) 0.9933(4) 0.052(2) Uani 1 1 d . . .
H98A H 0.1055 -0.1658 1.0280 0.063 Uiso 1 1 calc R . .
C97 C -0.4179(5) 0.1484(4) 0.7020(5) 0.049(2) Uani 1 1 d . . .
H97A H -0.4226 0.1484 0.6648 0.058 Uiso 1 1 calc R . .
C96 C -0.2640(6) 0.1857(6) 0.9491(5) 0.067(3) Uani 1 1 d . . .
H96A H -0.2707 0.1928 0.9860 0.080 Uiso 1 1 calc R . .
C95 C 0.5117(5) 0.1006(6) 0.5778(5) 0.063(3) Uani 1 1 d . . .
H95A H 0.5618 0.1250 0.5677 0.076 Uiso 1 1 calc R . .
C94 C 0.1383(5) 0.2253(5) 0.5291(5) 0.055(2) Uani 1 1 d . . .
H94A H 0.0923 0.2486 0.5333 0.066 Uiso 1 1 calc R . .
C93 C -0.4019(5) 0.1510(4) 0.8107(4) 0.0474(19) Uani 1 1 d . . .
H93A H -0.3978 0.1530 0.8475 0.057 Uiso 1 1 calc R . .
C92 C -0.2231(6) 0.2294(5) 0.8337(5) 0.058(2) Uani 1 1 d . . .
H92A H -0.2017 0.2661 0.7926 0.070 Uiso 1 1 calc R . .
O15 O 0.1346(7) -0.0795(5) 0.5543(6) 0.126(4) Uani 1 1 d . . .
C91 C -0.3231(6) -0.1475(5) 0.7211(4) 0.053(2) Uani 1 1 d . . .
H91A H -0.3265 -0.1910 0.7216 0.064 Uiso 1 1 calc R . .
C90 C 0.4362(6) 0.0083(5) 0.5812(6) 0.067(3) Uani 1 1 d . . .
H90A H 0.4354 -0.0300 0.5724 0.080 Uiso 1 1 calc R . .
C89 C 0.4279(5) -0.0963(6) 0.7523(5) 0.071(3) Uani 1 1 d . . .
H89A H 0.4664 -0.1172 0.7305 0.086 Uiso 1 1 calc R . .
C88 C 0.2484(6) 0.1876(6) 0.4649(5) 0.064(3) Uani 1 1 d . . .
H88A H 0.2762 0.1842 0.4260 0.077 Uiso 1 1 calc R . .
C87 C -0.4822(7) -0.0721(8) 0.9952(6) 0.097(5) Uani 1 1 d . . .
H87A H -0.5282 -0.0749 1.0305 0.116 Uiso 1 1 calc R . .
C86 C -0.2339(7) 0.2404(6) 0.8882(5) 0.074(3) Uani 1 1 d . . .
H86A H -0.2209 0.2844 0.8838 0.089 Uiso 1 1 calc R . .
O16 O 0.2429(10) -0.0014(8) 0.4711(5) 0.177(7) Uani 1 1 d . . .
C85 C -0.4237(6) -0.0582(8) 0.8855(5) 0.090(4) Uani 1 1 d . . .
H85A H -0.4299 -0.0503 0.8464 0.108 Uiso 1 1 calc R . .
Cl1 Cl 0.16190(12) 0.43752(10) 0.06319(9) 0.0441(4) Uani 1 1 d . . .
O1 O 0.1915(3) 0.4174(3) 0.0104(3) 0.0448(12) Uani 1 1 d . . .
O2 O 0.0833(4) 0.3986(3) 0.1074(3) 0.0617(17) Uani 1 1 d . . .
O3 O 0.1526(5) 0.5096(3) 0.0378(3) 0.0661(19) Uani 1 1 d . . .
O4 O 0.2170(4) 0.4244(4) 0.0976(3) 0.0636(17) Uani 1 1 d . . .
Cl2 Cl 0.24352(12) 0.46523(10) 0.52161(9) 0.0419(4) Uani 1 1 d . . .
O5 O 0.2264(4) 0.5267(3) 0.4778(3) 0.0570(15) Uani 1 1 d . . .
O6 O 0.2370(4) 0.4707(4) 0.5809(3) 0.0629(18) Uani 1 1 d . . .
O7 O 0.1858(6) 0.4087(4) 0.5387(4) 0.091(3) Uani 1 1 d . . .
O8 O 0.3255(5) 0.4537(5) 0.4935(4) 0.107(3) Uani 1 1 d . . .
Cl3 Cl 0.22569(12) 0.06360(10) 0.93044(10) 0.0461(5) Uani 1 1 d . . .
O9 O 0.2071(4) 0.0874(3) 0.9806(3) 0.0452(13) Uani 1 1 d . . .
O10 O 0.1834(4) -0.0049(3) 0.9568(3) 0.0634(17) Uani 1 1 d . . .
O11 O 0.1978(6) 0.1069(4) 0.8805(4) 0.090(3) Uani 1 1 d . . .
O12 O 0.3115(5) 0.0646(6) 0.9029(5) 0.119(4) Uani 1 1 d . . .
Cl6 Cl 0.5561(3) 0.2608(2) 0.9021(2) 0.1157(13) Uani 1 1 d D . .
Cl5 Cl 0.4702(2) 0.2329(2) 1.1006(2) 0.1119(12) Uani 1 1 d D . .
C171 C 0.5414(8) 0.2402(12) 1.0226(6) 0.193(11) Uani 1 1 d D . .
H17B H 0.5807 0.2818 1.0007 0.231 Uiso 1 1 calc R . .
H17C H 0.5713 0.2006 1.0280 0.231 Uiso 1 1 calc R . .
C172 C 0.4861(8) 0.2429(9) 0.9847(4) 0.149(9) Uani 1 1 d D . .
H17D H 0.4514 0.2791 0.9841 0.179 Uiso 1 1 calc R . .
H17E H 0.4511 0.1992 1.0042 0.179 Uiso 1 1 calc R . .
C170 C -0.4907(7) -0.0610(10) 0.9370(6) 0.123(7) Uani 1 1 d . . .
H17F H -0.5421 -0.0554 0.9330 0.147 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
Cu2 N2 2.117(5) . ?
Cu2 N3 2.164(6) . ?
Cu2 P4 2.262(2) . ?
Cu2 P3 2.266(2) . ?
Cu1 N5 2.166(6) . ?
Cu1 N1 2.202(5) . ?
Cu1 P2 2.258(2) . ?
Cu1 P1 2.260(2) . ?
P4 C80 1.818(7) . ?
P4 C78 1.820(7) . ?
P4 C54 1.830(7) . ?
P1 C74 1.812(8) . ?
P1 C31 1.816(9) . ?
P1 C63 1.826(8) . ?
P3 C79 1.815(7) . ?
P3 C76 1.833(7) . ?
P3 C68 1.844(7) . ?
P2 C71 1.822(8) . ?
P2 C81 1.827(7) . ?
P2 C77 1.827(8) . ?
N5 C52 1.339(9) . ?
N5 C82 1.359(8) . ?
N2 C83 1.334(8) . ?
N2 C62 1.349(9) . ?
N1 C83 1.331(8) . ?
N1 C38 1.356(9) . ?
N3 C82 1.317(9) . ?
N3 N4 1.360(8) . ?
C83 C82 1.449(9) . ?
C81 C51 1.387(11) . ?
C81 C33 1.395(11) . ?
N4 C52 1.353(9) . ?
N4 H4A 0.8600 . ?
C80 C47 1.391(10) . ?
C80 C67 1.396(9) . ?
C79 C73 1.393(10) . ?
C79 C60 1.398(10) . ?
C78 C56 1.381(10) . ?
C78 C32 1.395(10) . ?
C77 C13 1.366(12) . ?
C77 C26 1.387(12) . ?
C76 C23 1.376(10) . ?
C76 C70 1.377(10) . ?
C75 C38 1.377(10) . ?
C75 C62 1.382(10) . ?
C75 H75A 0.9300 . ?
C74 C18 1.391(11) . ?
C74 C66 1.412(11) . ?
C73 C42 1.384(11) . ?
C73 H73A 0.9300 . ?
C72 C41 1.372(11) . ?
C72 C56 1.395(10) . ?
C72 H72A 0.9300 . ?
C71 C64 1.372(11) . ?
C71 C48 1.403(10) . ?
C70 C29 1.398(10) . ?
C70 H70A 0.9300 . ?
C69 C65 1.372(11) . ?
C69 C37 1.376(12) . ?
C69 H69A 0.9300 . ?
C68 C65 1.390(10) . ?
C68 C59 1.390(10) . ?
C67 C45 1.377(10) . ?
C67 H67A 0.9300 . ?
C66 C49 1.384(11) . ?
C66 H66A 0.9300 . ?
C65 H65A 0.9300 . ?
C64 C22 1.397(12) . ?
C64 H64A 0.9300 . ?
C63 C19 1.392(11) . ?
C63 C58 1.393(11) . ?
C62 H62A 0.9300 . ?
C61 C52 1.510(9) . ?
C61 C25 1.517(11) . ?
C61 C24 1.543(11) . ?
C61 C35 1.550(10) . ?
C60 C53 1.384(10) . ?
C60 H60A 0.9300 . ?
C59 C20 1.401(11) . ?
C59 H59A 0.9300 . ?
C58 C36 1.355(11) . ?
C58 H58A 0.9300 . ?
C57 C39 1.383(12) . ?
C57 C45 1.385(12) . ?
C57 H57A 0.9300 . ?
C56 H56A 0.9300 . ?
C55 C51 1.379(11) . ?
C55 C46 1.382(13) . ?
C55 H55A 0.9300 . ?
C54 C14 1.341(12) . ?
C54 C1 1.355(12) . ?
C53 C17 1.372(12) . ?
C53 H53A 0.9300 . ?
C51 H51A 0.9300 . ?
C50 C16 1.385(13) . ?
C50 C36 1.404(12) . ?
C50 H50A 0.9300 . ?
C49 C44 1.387(13) . ?
C49 H49A 0.9300 . ?
C48 C21 1.357(11) . ?
C48 H48A 0.9300 . ?
C47 C39 1.378(10) . ?
C47 H47A 0.9300 . ?
C46 C28 1.380(14) . ?
C46 H46A 0.9300 . ?
C45 H45A 0.9300 . ?
C44 C8 1.357(14) . ?
C44 H44A 0.9300 . ?
C43 C12 1.362(13) . ?
C43 C31 1.389(11) . ?
C43 H43A 0.9300 . ?
C42 C17 1.384(13) . ?
C42 H42A 0.9300 . ?
C41 C40 1.383(12) . ?
C41 H41A 0.9300 . ?
C40 C32 1.378(11) . ?
C40 H40A 0.9300 . ?
C39 H39A 0.9300 . ?
C38 H38A 0.9300 . ?
C37 C20 1.382(12) . ?
C37 H37A 0.9300 . ?
C36 H36A 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C33 C28 1.389(11) . ?
C33 H33A 0.9300 . ?
C32 H32A 0.9300 . ?
C31 C7 1.367(13) . ?
C30 C29 1.356(12) . ?
C30 C11 1.380(13) . ?
C30 H30A 0.9300 . ?
C29 H29A 0.9300 . ?
C28 H28A 0.9300 . ?
C27 C22 1.372(13) . ?
C27 C21 1.374(12) . ?
C27 H27A 0.9300 . ?
C26 C4 1.371(14) . ?
C26 H26A 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 C11 1.391(12) . ?
C23 H23A 0.9300 . ?
C22 H22A 0.9300 . ?
C21 H21A 0.9300 . ?
C20 H20A 0.9300 . ?
C19 C16 1.402(12) . ?
C19 H19A 0.9300 . ?
C18 C8 1.395(12) . ?
C18 H18A 0.9300 . ?
C17 H17A 0.9300 . ?
C16 H16A 0.9300 . ?
C15 C6 1.342(14) . ?
C15 C5 1.365(13) . ?
C15 H15A 0.9300 . ?
C14 C6 1.385(14) . ?
C14 H14A 0.9300 . ?
C13 C2 1.375(14) . ?
C13 H13A 0.9300 . ?
C12 C3 1.378(16) . ?
C12 H12A 0.9300 . ?
C11 H11A 0.9300 . ?
C10 C4 1.356(19) . ?
C10 C2 1.375(19) . ?
C10 H10A 0.9300 . ?
C9 C7 1.370(17) . ?
C9 C3 1.418(18) . ?
C9 H9A 0.9300 . ?
C8 H8A 0.9300 . ?
C7 H7A 0.9300 . ?
C6 H6A 0.9300 . ?
C5 C1 1.380(13) . ?
C5 H5A 0.9300 . ?
C4 H4B 0.9300 . ?
C3 H3A 0.9300 . ?
C2 H2A 0.9300 . ?
C1 H1A 0.9300 . ?
Cu4 N8 2.129(5) . ?
Cu4 N7 2.174(6) . ?
Cu4 P8 2.263(2) . ?
Cu4 P7 2.265(2) . ?
Cu3 N10 2.165(6) . ?
Cu3 N6 2.221(6) . ?
Cu3 P6 2.259(2) . ?
Cu3 P5 2.264(2) . ?
P7 C156 1.817(7) . ?
P7 C155 1.823(7) . ?
P7 C166 1.835(7) . ?
P8 C148 1.820(7) . ?
P8 C163 1.830(7) . ?
P8 C149 1.832(8) . ?
P5 C120 1.814(8) . ?
P5 C165 1.822(7) . ?
P5 C157 1.829(8) . ?
P6 C162 1.817(7) . ?
P6 C153 1.824(7) . ?
P6 C145 1.832(8) . ?
Cl4 O16 1.311(11) . ?
Cl4 O14 1.408(7) . ?
Cl4 O13 1.425(7) . ?
Cl4 O15 1.476(10) . ?
N7 C164 1.339(8) . ?
N7 C159 1.348(9) . ?
N10 C158 1.344(9) . ?
N10 C161 1.348(8) . ?
N8 C161 1.317(9) . ?
N8 N9 1.350(8) . ?
C166 C152 1.391(10) . ?
C166 C139 1.398(10) . ?
N6 C164 1.322(9) . ?
N6 C160 1.340(9) . ?
C165 C142 1.388(10) . ?
C165 C140 1.391(11) . ?
C164 C161 1.467(9) . ?
N9 C158 1.341(8) . ?
N9 H9B 0.8600 . ?
C163 C111 1.363(11) . ?
C163 C121 1.388(11) . ?
C162 C93 1.389(11) . ?
C162 C154 1.400(11) . ?
C160 C132 1.384(10) . ?
C160 H16B 0.9300 . ?
C159 C132 1.369(10) . ?
C159 H15B 0.9300 . ?
C158 C147 1.500(9) . ?
C157 C119 1.388(11) . ?
C157 C137 1.391(11) . ?
C156 C141 1.388(10) . ?
C156 C150 1.399(10) . ?
C155 C151 1.383(10) . ?
C155 C113 1.390(10) . ?
C154 C97 1.373(11) . ?
C154 H15C 0.9300 . ?
C153 C125 1.357(11) . ?
C153 C133 1.405(10) . ?
C152 C98 1.384(11) . ?
C152 H15D 0.9300 . ?
C151 C136 1.418(11) . ?
C151 H15E 0.9300 . ?
C150 C129 1.388(10) . ?
C150 H15F 0.9300 . ?
C149 C117 1.383(12) . ?
C149 C110 1.388(10) . ?
C148 C135 1.387(10) . ?
C148 C122 1.396(11) . ?
C147 C109 1.522(10) . ?
C147 C116 1.528(11) . ?
C147 C131 1.551(10) . ?
C146 C127 1.380(11) . ?
C146 C142 1.392(11) . ?
C146 H14B 0.9300 . ?
C145 C104 1.387(11) . ?
C145 C92 1.391(11) . ?
C144 C139 1.381(11) . ?
C144 C112 1.402(13) . ?
C144 H14C 0.9300 . ?
C142 H14D 0.9300 . ?
C141 C89 1.367(12) . ?
C141 H14E 0.9300 . ?
C140 C107 1.367(12) . ?
C140 H14F 0.9300 . ?
C139 H13B 0.9300 . ?
C138 C91 1.354(13) . ?
C138 C130 1.385(12) . ?
C138 H13C 0.9300 . ?
C137 C130 1.385(11) . ?
C137 H13D 0.9300 . ?
C136 C134 1.370(12) . ?
C136 H13E 0.9300 . ?
C135 C118 1.395(11) . ?
C135 H13F 0.9300 . ?
C134 C106 1.394(12) . ?
C134 H13G 0.9300 . ?
C133 C124 1.380(11) . ?
C133 H13H 0.9300 . ?
C132 H13I 0.9300 . ?
C131 H13J 0.9600 . ?
C131 H13K 0.9600 . ?
C131 H13L 0.9600 . ?
C130 H13M 0.9300 . ?
C129 C108 1.368(13) . ?
C129 H12B 0.9300 . ?
C128 C100 1.369(12) . ?
C128 C120 1.416(11) . ?
C128 H12C 0.9300 . ?
C127 C107 1.381(12) . ?
C127 H12D 0.9300 . ?
C126 C122 1.371(11) . ?
C126 C105 1.379(12) . ?
C126 H12E 0.9300 . ?
C125 C115 1.391(11) . ?
C125 H12F 0.9300 . ?
C124 C123 1.381(12) . ?
C124 H12G 0.9300 . ?
C123 C115 1.355(13) . ?
C123 H12H 0.9300 . ?
C122 H12I 0.9300 . ?
C121 C90 1.388(12) . ?
C121 H12J 0.9300 . ?
C120 C85 1.372(12) . ?
C119 C91 1.387(12) . ?
C119 H11B 0.9300 . ?
C118 C105 1.370(12) . ?
C118 H11C 0.9300 . ?
C117 C88 1.393(12) . ?
C117 H11D 0.9300 . ?
C116 H11E 0.9600 . ?
C116 H11F 0.9600 . ?
C116 H11G 0.9600 . ?
C115 H11H 0.9300 . ?
C114 C88 1.367(13) . ?
C114 C94 1.382(13) . ?
C114 H11I 0.9300 . ?
C113 C106 1.389(11) . ?
C113 H11J 0.9300 . ?
C112 C98 1.368(13) . ?
C112 H11K 0.9300 . ?
C111 C95 1.399(12) . ?
C111 H11L 0.9300 . ?
C110 C94 1.381(12) . ?
C110 H11M 0.9300 . ?
C109 H10B 0.9600 . ?
C109 H10C 0.9600 . ?
C109 H10D 0.9600 . ?
C108 C89 1.405(14) . ?
C108 H10E 0.9300 . ?
C107 H10F 0.9300 . ?
C106 H10G 0.9300 . ?
C105 H10H 0.9300 . ?
C104 C103 1.372(13) . ?
C104 H10I 0.9300 . ?
C103 C96 1.373(15) . ?
C103 H10J 0.9300 . ?
C102 C97 1.358(13) . ?
C102 C101 1.360(13) . ?
C102 H10K 0.9300 . ?
C101 C93 1.410(11) . ?
C101 H10L 0.9300 . ?
C100 C87 1.361(15) . ?
C100 H10M 0.9300 . ?
C99 C95 1.339(13) . ?
C99 C90 1.392(14) . ?
C99 H99A 0.9300 . ?
C98 H98A 0.9300 . ?
C97 H97A 0.9300 . ?
C96 C86 1.379(15) . ?
C96 H96A 0.9300 . ?
C95 H95A 0.9300 . ?
C94 H94A 0.9300 . ?
C93 H93A 0.9300 . ?
C92 C86 1.378(13) . ?
C92 H92A 0.9300 . ?
C91 H91A 0.9300 . ?
C90 H90A 0.9300 . ?
C89 H89A 0.9300 . ?
C88 H88A 0.9300 . ?
C87 C170 1.384(17) . ?
C87 H87A 0.9300 . ?
C86 H86A 0.9300 . ?
C85 C170 1.363(15) . ?
C85 H85A 0.9300 . ?
Cl1 O4 1.420(6) . ?
Cl1 O2 1.426(7) . ?
Cl1 O1 1.436(5) . ?
Cl1 O3 1.439(6) . ?
Cl2 O5 1.412(6) . ?
Cl2 O7 1.418(7) . ?
Cl2 O8 1.419(7) . ?
Cl2 O6 1.447(6) . ?
Cl3 O12 1.407(8) . ?
Cl3 O11 1.416(8) . ?
Cl3 O9 1.434(5) . ?
Cl3 O10 1.439(6) . ?
Cl6 C172 1.827(8) . ?
Cl5 C171 1.809(8) . ?
C171 C172 1.521(8) . ?
C171 H17B 0.9700 . ?
C171 H17C 0.9700 . ?
C172 H17D 0.9700 . ?
C172 H17E 0.9700 . ?
C170 H17F 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
N2 Cu2 N3 79.2(2) . . ?
N2 Cu2 P4 123.03(15) . . ?
N3 Cu2 P4 102.21(17) . . ?
N2 Cu2 P3 104.43(16) . . ?
N3 Cu2 P3 119.83(17) . . ?
P4 Cu2 P3 121.47(7) . . ?
N5 Cu1 N1 80.1(2) . . ?
N5 Cu1 P2 116.82(16) . . ?
N1 Cu1 P2 105.08(15) . . ?
N5 Cu1 P1 110.12(16) . . ?
N1 Cu1 P1 109.84(15) . . ?
P2 Cu1 P1 124.96(8) . . ?
C80 P4 C78 104.4(3) . . ?
C80 P4 C54 104.2(3) . . ?
C78 P4 C54 103.4(3) . . ?
C80 P4 Cu2 110.7(2) . . ?
C78 P4 Cu2 120.3(2) . . ?
C54 P4 Cu2 112.4(2) . . ?
C74 P1 C31 104.7(4) . . ?
C74 P1 C63 102.3(3) . . ?
C31 P1 C63 105.6(4) . . ?
C74 P1 Cu1 116.6(3) . . ?
C31 P1 Cu1 110.9(3) . . ?
C63 P1 Cu1 115.6(2) . . ?
C79 P3 C76 103.9(3) . . ?
C79 P3 C68 106.4(3) . . ?
C76 P3 C68 100.8(3) . . ?
C79 P3 Cu2 110.5(2) . . ?
C76 P3 Cu2 120.0(2) . . ?
C68 P3 Cu2 113.9(2) . . ?
C71 P2 C81 104.9(3) . . ?
C71 P2 C77 104.3(4) . . ?
C81 P2 C77 105.0(3) . . ?
C71 P2 Cu1 112.3(2) . . ?
C81 P2 Cu1 118.8(2) . . ?
C77 P2 Cu1 110.2(3) . . ?
C52 N5 C82 103.3(5) . . ?
C52 N5 Cu1 146.2(5) . . ?
C82 N5 Cu1 106.6(4) . . ?
C83 N2 C62 116.3(6) . . ?
C83 N2 Cu2 113.0(4) . . ?
C62 N2 Cu2 129.5(4) . . ?
C83 N1 C38 115.6(6) . . ?
C83 N1 Cu1 111.1(4) . . ?
C38 N1 Cu1 133.3(5) . . ?
C82 N3 N4 102.7(5) . . ?
C82 N3 Cu2 109.7(4) . . ?
N4 N3 Cu2 146.8(4) . . ?
N1 C83 N2 127.4(6) . . ?
N1 C83 C82 116.3(6) . . ?
N2 C83 C82 116.3(6) . . ?
N3 C82 N5 114.9(6) . . ?
N3 C82 C83 121.0(6) . . ?
N5 C82 C83 124.1(6) . . ?
C51 C81 C33 118.7(7) . . ?
C51 C81 P2 118.7(6) . . ?
C33 C81 P2 122.5(6) . . ?
C52 N4 N3 110.2(5) . . ?
C52 N4 H4A 124.9 . . ?
N3 N4 H4A 124.9 . . ?
C47 C80 C67 118.5(6) . . ?
C47 C80 P4 125.0(5) . . ?
C67 C80 P4 116.5(5) . . ?
C73 C79 C60 118.9(7) . . ?
C73 C79 P3 122.0(6) . . ?
C60 C79 P3 118.7(5) . . ?
C56 C78 C32 118.3(7) . . ?
C56 C78 P4 118.8(5) . . ?
C32 C78 P4 122.9(5) . . ?
C13 C77 C26 118.0(8) . . ?
C13 C77 P2 123.6(7) . . ?
C26 C77 P2 118.2(7) . . ?
C23 C76 C70 119.2(7) . . ?
C23 C76 P3 120.5(6) . . ?
C70 C76 P3 120.3(5) . . ?
C38 C75 C62 118.9(7) . . ?
C38 C75 H75A 120.6 . . ?
C62 C75 H75A 120.6 . . ?
C18 C74 C66 118.6(7) . . ?
C18 C74 P1 123.8(6) . . ?
C66 C74 P1 117.4(6) . . ?
C42 C73 C79 120.3(8) . . ?
C42 C73 H73A 119.9 . . ?
C79 C73 H73A 119.9 . . ?
C41 C72 C56 119.4(7) . . ?
C41 C72 H72A 120.3 . . ?
C56 C72 H72A 120.3 . . ?
C64 C71 C48 118.6(7) . . ?
C64 C71 P2 124.8(6) . . ?
C48 C71 P2 116.5(6) . . ?
C76 C70 C29 120.3(7) . . ?
C76 C70 H70A 119.9 . . ?
C29 C70 H70A 119.9 . . ?
C65 C69 C37 120.5(7) . . ?
C65 C69 H69A 119.8 . . ?
C37 C69 H69A 119.8 . . ?
C65 C68 C59 119.8(7) . . ?
C65 C68 P3 116.5(6) . . ?
C59 C68 P3 123.6(6) . . ?
C45 C67 C80 120.4(7) . . ?
C45 C67 H67A 119.8 . . ?
C80 C67 H67A 119.8 . . ?
C49 C66 C74 120.1(8) . . ?
C49 C66 H66A 120.0 . . ?
C74 C66 H66A 120.0 . . ?
C69 C65 C68 120.5(7) . . ?
C69 C65 H65A 119.8 . . ?
C68 C65 H65A 119.8 . . ?
C71 C64 C22 119.8(8) . . ?
C71 C64 H64A 120.1 . . ?
C22 C64 H64A 120.1 . . ?
C19 C63 C58 118.1(7) . . ?
C19 C63 P1 122.8(6) . . ?
C58 C63 P1 118.9(6) . . ?
N2 C62 C75 120.6(6) . . ?
N2 C62 H62A 119.7 . . ?
C75 C62 H62A 119.7 . . ?
C52 C61 C25 108.3(6) . . ?
C52 C61 C24 109.5(6) . . ?
C25 C61 C24 109.8(7) . . ?
C52 C61 C35 108.2(6) . . ?
C25 C61 C35 110.9(6) . . ?
C24 C61 C35 110.1(7) . . ?
C53 C60 C79 120.6(7) . . ?
C53 C60 H60A 119.7 . . ?
C79 C60 H60A 119.7 . . ?
C68 C59 C20 118.9(7) . . ?
C68 C59 H59A 120.6 . . ?
C20 C59 H59A 120.6 . . ?
C36 C58 C63 122.7(8) . . ?
C36 C58 H58A 118.7 . . ?
C63 C58 H58A 118.7 . . ?
C39 C57 C45 119.3(7) . . ?
C39 C57 H57A 120.4 . . ?
C45 C57 H57A 120.4 . . ?
C78 C56 C72 121.4(7) . . ?
C78 C56 H56A 119.3 . . ?
C72 C56 H56A 119.3 . . ?
C51 C55 C46 119.5(8) . . ?
C51 C55 H55A 120.3 . . ?
C46 C55 H55A 120.3 . . ?
C14 C54 C1 116.1(8) . . ?
C14 C54 P4 120.5(7) . . ?
C1 C54 P4 123.3(6) . . ?
C17 C53 C60 119.7(8) . . ?
C17 C53 H53A 120.2 . . ?
C60 C53 H53A 120.2 . . ?
N5 C52 N4 108.9(6) . . ?
N5 C52 C61 128.1(6) . . ?
N4 C52 C61 123.0(6) . . ?
C55 C51 C81 121.3(8) . . ?
C55 C51 H51A 119.3 . . ?
C81 C51 H51A 119.3 . . ?
C16 C50 C36 120.7(8) . . ?
C16 C50 H50A 119.7 . . ?
C36 C50 H50A 119.7 . . ?
C66 C49 C44 120.2(8) . . ?
C66 C49 H49A 119.9 . . ?
C44 C49 H49A 119.9 . . ?
C21 C48 C71 121.8(8) . . ?
C21 C48 H48A 119.1 . . ?
C71 C48 H48A 119.1 . . ?
C39 C47 C80 120.8(7) . . ?
C39 C47 H47A 119.6 . . ?
C80 C47 H47A 119.6 . . ?
C28 C46 C55 120.2(8) . . ?
C28 C46 H46A 119.9 . . ?
C55 C46 H46A 119.9 . . ?
C67 C45 C57 120.6(7) . . ?
C67 C45 H45A 119.7 . . ?
C57 C45 H45A 119.7 . . ?
C8 C44 C49 120.1(8) . . ?
C8 C44 H44A 119.9 . . ?
C49 C44 H44A 119.9 . . ?
C12 C43 C31 123.2(8) . . ?
C12 C43 H43A 118.4 . . ?
C31 C43 H43A 118.4 . . ?
C73 C42 C17 119.8(8) . . ?
C73 C42 H42A 120.1 . . ?
C17 C42 H42A 120.1 . . ?
C72 C41 C40 119.8(7) . . ?
C72 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C32 C40 C41 120.7(7) . . ?
C32 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C47 C39 C57 120.4(7) . . ?
C47 C39 H39A 119.8 . . ?
C57 C39 H39A 119.8 . . ?
N1 C38 C75 121.2(6) . . ?
N1 C38 H38A 119.4 . . ?
C75 C38 H38A 119.4 . . ?
C69 C37 C20 119.7(8) . . ?
C69 C37 H37A 120.1 . . ?
C20 C37 H37A 120.1 . . ?
C58 C36 C50 118.8(8) . . ?
C58 C36 H36A 120.6 . . ?
C50 C36 H36A 120.6 . . ?
C61 C35 H35A 109.5 . . ?
C61 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C61 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C33 C81 120.0(8) . . ?
C28 C33 H33A 120.0 . . ?
C81 C33 H33A 120.0 . . ?
C40 C32 C78 120.4(7) . . ?
C40 C32 H32A 119.8 . . ?
C78 C32 H32A 119.8 . . ?
C7 C31 C43 117.4(9) . . ?
C7 C31 P1 121.9(7) . . ?
C43 C31 P1 120.1(6) . . ?
C29 C30 C11 120.0(7) . . ?
C29 C30 H30A 120.0 . . ?
C11 C30 H30A 120.0 . . ?
C30 C29 C70 120.2(7) . . ?
C30 C29 H29A 119.9 . . ?
C70 C29 H29A 119.9 . . ?
C46 C28 C33 120.2(8) . . ?
C46 C28 H28A 119.9 . . ?
C33 C28 H28A 119.9 . . ?
C22 C27 C21 121.2(8) . . ?
C22 C27 H27A 119.4 . . ?
C21 C27 H27A 119.4 . . ?
C4 C26 C77 121.2(10) . . ?
C4 C26 H26A 119.4 . . ?
C77 C26 H26A 119.4 . . ?
C61 C25 H25A 109.5 . . ?
C61 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C61 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C61 C24 H24A 109.5 . . ?
C61 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C61 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C76 C23 C11 120.3(8) . . ?
C76 C23 H23A 119.9 . . ?
C11 C23 H23A 119.9 . . ?
C27 C22 C64 119.7(8) . . ?
C27 C22 H22A 120.2 . . ?
C64 C22 H22A 120.2 . . ?
C48 C21 C27 118.8(8) . . ?
C48 C21 H21A 120.6 . . ?
C27 C21 H21A 120.6 . . ?
C37 C20 C59 120.6(8) . . ?
C37 C20 H20A 119.7 . . ?
C59 C20 H20A 119.7 . . ?
C63 C19 C16 120.7(8) . . ?
C63 C19 H19A 119.7 . . ?
C16 C19 H19A 119.7 . . ?
C74 C18 C8 120.0(8) . . ?
C74 C18 H18A 120.0 . . ?
C8 C18 H18A 120.0 . . ?
C53 C17 C42 120.8(7) . . ?
C53 C17 H17A 119.6 . . ?
C42 C17 H17A 119.6 . . ?
C50 C16 C19 119.0(8) . . ?
C50 C16 H16A 120.5 . . ?
C19 C16 H16A 120.5 . . ?
C6 C15 C5 117.9(9) . . ?
C6 C15 H15A 121.1 . . ?
C5 C15 H15A 121.1 . . ?
C54 C14 C6 123.1(9) . . ?
C54 C14 H14A 118.5 . . ?
C6 C14 H14A 118.5 . . ?
C77 C13 C2 120.4(10) . . ?
C77 C13 H13A 119.8 . . ?
C2 C13 H13A 119.8 . . ?
C43 C12 C3 119.5(9) . . ?
C43 C12 H12A 120.2 . . ?
C3 C12 H12A 120.2 . . ?
C30 C11 C23 120.0(8) . . ?
C30 C11 H11A 120.0 . . ?
C23 C11 H11A 120.0 . . ?
C4 C10 C2 119.0(10) . . ?
C4 C10 H10A 120.5 . . ?
C2 C10 H10A 120.5 . . ?
C7 C9 C3 121.1(11) . . ?
C7 C9 H9A 119.4 . . ?
C3 C9 H9A 119.4 . . ?
C44 C8 C18 120.9(9) . . ?
C44 C8 H8A 119.5 . . ?
C18 C8 H8A 119.5 . . ?
C31 C7 C9 120.9(11) . . ?
C31 C7 H7A 119.6 . . ?
C9 C7 H7A 119.6 . . ?
C15 C6 C14 120.2(9) . . ?
C15 C6 H6A 119.9 . . ?
C14 C6 H6A 119.9 . . ?
C15 C5 C1 120.4(9) . . ?
C15 C5 H5A 119.8 . . ?
C1 C5 H5A 119.8 . . ?
C10 C4 C26 120.4(11) . . ?
C10 C4 H4B 119.8 . . ?
C26 C4 H4B 119.8 . . ?
C12 C3 C9 117.5(11) . . ?
C12 C3 H3A 121.3 . . ?
C9 C3 H3A 121.3 . . ?
C10 C2 C13 121.0(12) . . ?
C10 C2 H2A 119.5 . . ?
C13 C2 H2A 119.5 . . ?
C54 C1 C5 122.1(8) . . ?
C54 C1 H1A 118.9 . . ?
C5 C1 H1A 118.9 . . ?
N8 Cu4 N7 78.7(2) . . ?
N8 Cu4 P8 104.07(17) . . ?
N7 Cu4 P8 124.06(15) . . ?
N8 Cu4 P7 115.91(16) . . ?
N7 Cu4 P7 100.21(16) . . ?
P8 Cu4 P7 125.17(7) . . ?
N10 Cu3 N6 80.1(2) . . ?
N10 Cu3 P6 117.04(16) . . ?
N6 Cu3 P6 105.15(15) . . ?
N10 Cu3 P5 110.96(16) . . ?
N6 Cu3 P5 111.37(15) . . ?
P6 Cu3 P5 123.26(7) . . ?
C156 P7 C155 105.7(3) . . ?
C156 P7 C166 106.1(3) . . ?
C155 P7 C166 99.6(3) . . ?
C156 P7 Cu4 111.0(2) . . ?
C155 P7 Cu4 118.4(2) . . ?
C166 P7 Cu4 114.8(2) . . ?
C148 P8 C163 102.8(3) . . ?
C148 P8 C149 103.6(3) . . ?
C163 P8 C149 104.1(3) . . ?
C148 P8 Cu4 118.6(2) . . ?
C163 P8 Cu4 115.1(2) . . ?
C149 P8 Cu4 111.1(2) . . ?
C120 P5 C165 104.6(4) . . ?
C120 P5 C157 104.2(3) . . ?
C165 P5 C157 102.6(3) . . ?
C120 P5 Cu3 112.5(3) . . ?
C165 P5 Cu3 115.0(2) . . ?
C157 P5 Cu3 116.6(2) . . ?
C162 P6 C153 104.3(3) . . ?
C162 P6 C145 104.6(3) . . ?
C153 P6 C145 104.0(3) . . ?
C162 P6 Cu3 116.2(2) . . ?
C153 P6 Cu3 114.5(2) . . ?
C145 P6 Cu3 112.0(3) . . ?
O16 Cl4 O14 115.1(7) . . ?
O16 Cl4 O13 110.1(8) . . ?
O14 Cl4 O13 108.7(5) . . ?
O16 Cl4 O15 109.7(10) . . ?
O14 Cl4 O15 108.1(6) . . ?
O13 Cl4 O15 104.6(6) . . ?
C164 N7 C159 115.6(6) . . ?
C164 N7 Cu4 112.1(4) . . ?
C159 N7 Cu4 130.4(4) . . ?
C158 N10 C161 103.2(5) . . ?
C158 N10 Cu3 147.6(4) . . ?
C161 N10 Cu3 107.6(4) . . ?
C161 N8 N9 102.0(5) . . ?
C161 N8 Cu4 111.9(4) . . ?
N9 N8 Cu4 145.6(4) . . ?
C152 C166 C139 118.4(6) . . ?
C152 C166 P7 125.6(5) . . ?
C139 C166 P7 116.0(5) . . ?
C164 N6 C160 115.4(6) . . ?
C164 N6 Cu3 110.9(4) . . ?
C160 N6 Cu3 133.6(5) . . ?
C142 C165 C140 118.2(7) . . ?
C142 C165 P5 117.4(6) . . ?
C140 C165 P5 124.2(6) . . ?
N6 C164 N7 128.0(6) . . ?
N6 C164 C161 116.3(6) . . ?
N7 C164 C161 115.6(6) . . ?
C158 N9 N8 111.2(5) . . ?
C158 N9 H9B 124.4 . . ?
N8 N9 H9B 124.4 . . ?
C111 C163 C121 117.7(7) . . ?
C111 C163 P8 124.0(6) . . ?
C121 C163 P8 118.3(6) . . ?
C93 C162 C154 117.4(7) . . ?
C93 C162 P6 122.1(6) . . ?
C154 C162 P6 120.4(6) . . ?
N8 C161 N10 115.2(6) . . ?
N8 C161 C164 120.6(6) . . ?
N10 C161 C164 124.2(6) . . ?
N6 C160 C132 121.4(6) . . ?
N6 C160 H16B 119.3 . . ?
C132 C160 H16B 119.3 . . ?
N7 C159 C132 120.8(6) . . ?
N7 C159 H15B 119.6 . . ?
C132 C159 H15B 119.6 . . ?
N9 C158 N10 108.3(6) . . ?
N9 C158 C147 124.7(6) . . ?
N10 C158 C147 127.0(6) . . ?
C119 C157 C137 118.3(7) . . ?
C119 C157 P5 123.9(6) . . ?
C137 C157 P5 117.7(6) . . ?
C141 C156 C150 119.7(6) . . ?
C141 C156 P7 121.8(5) . . ?
C150 C156 P7 118.0(5) . . ?
C151 C155 C113 118.8(7) . . ?
C151 C155 P7 120.6(5) . . ?
C113 C155 P7 120.5(5) . . ?
C97 C154 C162 121.1(8) . . ?
C97 C154 H15C 119.5 . . ?
C162 C154 H15C 119.5 . . ?
C125 C153 C133 118.6(7) . . ?
C125 C153 P6 124.5(6) . . ?
C133 C153 P6 116.9(6) . . ?
C98 C152 C166 120.2(7) . . ?
C98 C152 H15D 119.9 . . ?
C166 C152 H15D 119.9 . . ?
C155 C151 C136 120.5(7) . . ?
C155 C151 H15E 119.7 . . ?
C136 C151 H15E 119.7 . . ?
C129 C150 C156 119.9(7) . . ?
C129 C150 H15F 120.1 . . ?
C156 C150 H15F 120.1 . . ?
C117 C149 C110 118.3(7) . . ?
C117 C149 P8 122.7(6) . . ?
C110 C149 P8 118.8(6) . . ?
C135 C148 C122 119.0(7) . . ?
C135 C148 P8 123.1(6) . . ?
C122 C148 P8 117.8(5) . . ?
C158 C147 C109 110.2(6) . . ?
C158 C147 C116 110.6(6) . . ?
C109 C147 C116 109.8(6) . . ?
C158 C147 C131 107.2(6) . . ?
C109 C147 C131 110.8(6) . . ?
C116 C147 C131 108.3(6) . . ?
C127 C146 C142 120.0(7) . . ?
C127 C146 H14B 120.0 . . ?
C142 C146 H14B 120.0 . . ?
C104 C145 C92 117.9(8) . . ?
C104 C145 P6 118.9(6) . . ?
C92 C145 P6 123.2(6) . . ?
C139 C144 C112 118.7(8) . . ?
C139 C144 H14C 120.6 . . ?
C112 C144 H14C 120.6 . . ?
C165 C142 C146 120.3(7) . . ?
C165 C142 H14D 119.9 . . ?
C146 C142 H14D 119.9 . . ?
C89 C141 C156 120.2(8) . . ?
C89 C141 H14E 119.9 . . ?
C156 C141 H14E 119.9 . . ?
C107 C140 C165 121.8(8) . . ?
C107 C140 H14F 119.1 . . ?
C165 C140 H14F 119.1 . . ?
C144 C139 C166 121.6(7) . . ?
C144 C139 H13B 119.2 . . ?
C166 C139 H13B 119.2 . . ?
C91 C138 C130 119.4(8) . . ?
C91 C138 H13C 120.3 . . ?
C130 C138 H13C 120.3 . . ?
C130 C137 C157 120.6(8) . . ?
C130 C137 H13D 119.7 . . ?
C157 C137 H13D 119.7 . . ?
C134 C136 C151 119.4(7) . . ?
C134 C136 H13E 120.3 . . ?
C151 C136 H13E 120.3 . . ?
C148 C135 C118 120.5(7) . . ?
C148 C135 H13F 119.8 . . ?
C118 C135 H13F 119.8 . . ?
C136 C134 C106 120.7(7) . . ?
C136 C134 H13G 119.7 . . ?
C106 C134 H13G 119.7 . . ?
C124 C133 C153 120.0(7) . . ?
C124 C133 H13H 120.0 . . ?
C153 C133 H13H 120.0 . . ?
C159 C132 C160 118.7(7) . . ?
C159 C132 H13I 120.6 . . ?
C160 C132 H13I 120.6 . . ?
C147 C131 H13J 109.5 . . ?
C147 C131 H13K 109.5 . . ?
H13J C131 H13K 109.5 . . ?
C147 C131 H13L 109.5 . . ?
H13J C131 H13L 109.5 . . ?
H13K C131 H13L 109.5 . . ?
C138 C130 C137 120.2(8) . . ?
C138 C130 H13M 119.9 . . ?
C137 C130 H13M 119.9 . . ?
C108 C129 C150 119.8(8) . . ?
C108 C129 H12B 120.1 . . ?
C150 C129 H12B 120.1 . . ?
C100 C128 C120 120.5(8) . . ?
C100 C128 H12C 119.8 . . ?
C120 C128 H12C 119.8 . . ?
C146 C127 C107 120.1(7) . . ?
C146 C127 H12D 119.9 . . ?
C107 C127 H12D 119.9 . . ?
C122 C126 C105 120.0(8) . . ?
C122 C126 H12E 120.0 . . ?
C105 C126 H12E 120.0 . . ?
C153 C125 C115 121.1(8) . . ?
C153 C125 H12F 119.4 . . ?
C115 C125 H12F 119.4 . . ?
C133 C124 C123 119.9(8) . . ?
C133 C124 H12G 120.1 . . ?
C123 C124 H12G 120.1 . . ?
C115 C123 C124 120.1(7) . . ?
C115 C123 H12H 119.9 . . ?
C124 C123 H12H 119.9 . . ?
C126 C122 C148 120.3(7) . . ?
C126 C122 H12I 119.8 . . ?
C148 C122 H12I 119.8 . . ?
C163 C121 C90 121.0(8) . . ?
C163 C121 H12J 119.5 . . ?
C90 C121 H12J 119.5 . . ?
C85 C120 C128 117.9(8) . . ?
C85 C120 P5 122.8(7) . . ?
C128 C120 P5 118.6(6) . . ?
C91 C119 C157 120.3(8) . . ?
C91 C119 H11B 119.9 . . ?
C157 C119 H11B 119.9 . . ?
C105 C118 C135 119.1(7) . . ?
C105 C118 H11C 120.4 . . ?
C135 C118 H11C 120.4 . . ?
C149 C117 C88 120.2(8) . . ?
C149 C117 H11D 119.9 . . ?
C88 C117 H11D 119.9 . . ?
C147 C116 H11E 109.5 . . ?
C147 C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C147 C116 H11G 109.5 . . ?
H11E C116 H11G 109.5 . . ?
H11F C116 H11G 109.5 . . ?
C123 C115 C125 120.1(8) . . ?
C123 C115 H11H 120.0 . . ?
C125 C115 H11H 120.0 . . ?
C88 C114 C94 119.4(8) . . ?
C88 C114 H11I 120.3 . . ?
C94 C114 H11I 120.3 . . ?
C106 C113 C155 121.3(7) . . ?
C106 C113 H11J 119.4 . . ?
C155 C113 H11J 119.4 . . ?
C98 C112 C144 120.2(8) . . ?
C98 C112 H11K 119.9 . . ?
C144 C112 H11K 119.9 . . ?
C163 C111 C95 121.5(8) . . ?
C163 C111 H11L 119.2 . . ?
C95 C111 H11L 119.2 . . ?
C94 C110 C149 121.2(8) . . ?
C94 C110 H11M 119.4 . . ?
C149 C110 H11M 119.4 . . ?
C147 C109 H10B 109.5 . . ?
C147 C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C147 C109 H10D 109.5 . . ?
H10B C109 H10D 109.5 . . ?
H10C C109 H10D 109.5 . . ?
C129 C108 C89 120.4(8) . . ?
C129 C108 H10E 119.8 . . ?
C89 C108 H10E 119.8 . . ?
C140 C107 C127 119.6(8) . . ?
C140 C107 H10F 120.2 . . ?
C127 C107 H10F 120.2 . . ?
C113 C106 C134 119.3(8) . . ?
C113 C106 H10G 120.4 . . ?
C134 C106 H10G 120.4 . . ?
C118 C105 C126 121.1(7) . . ?
C118 C105 H10H 119.5 . . ?
C126 C105 H10H 119.5 . . ?
C103 C104 C145 121.3(9) . . ?
C103 C104 H10I 119.4 . . ?
C145 C104 H10I 119.4 . . ?
C104 C103 C96 119.9(9) . . ?
C104 C103 H10J 120.1 . . ?
C96 C103 H10J 120.1 . . ?
C97 C102 C101 119.1(8) . . ?
C97 C102 H10K 120.5 . . ?
C101 C102 H10K 120.5 . . ?
C102 C101 C93 121.2(8) . . ?
C102 C101 H10L 119.4 . . ?
C93 C101 H10L 119.4 . . ?
C87 C100 C128 119.7(9) . . ?
C87 C100 H10M 120.1 . . ?
C128 C100 H10M 120.1 . . ?
C95 C99 C90 119.5(8) . . ?
C95 C99 H99A 120.3 . . ?
C90 C99 H99A 120.3 . . ?
C112 C98 C152 120.9(8) . . ?
C112 C98 H98A 119.5 . . ?
C152 C98 H98A 119.5 . . ?
C102 C97 C154 121.5(8) . . ?
C102 C97 H97A 119.3 . . ?
C154 C97 H97A 119.3 . . ?
C103 C96 C86 120.4(9) . . ?
C103 C96 H96A 119.8 . . ?
C86 C96 H96A 119.8 . . ?
C99 C95 C111 120.5(8) . . ?
C99 C95 H95A 119.7 . . ?
C111 C95 H95A 119.7 . . ?
C110 C94 C114 120.0(8) . . ?
C110 C94 H94A 120.0 . . ?
C114 C94 H94A 120.0 . . ?
C162 C93 C101 119.8(8) . . ?
C162 C93 H93A 120.1 . . ?
C101 C93 H93A 120.1 . . ?
C86 C92 C145 121.2(9) . . ?
C86 C92 H92A 119.4 . . ?
C145 C92 H92A 119.4 . . ?
C138 C91 C119 121.3(8) . . ?
C138 C91 H91A 119.4 . . ?
C119 C91 H91A 119.4 . . ?
C121 C90 C99 119.6(9) . . ?
C121 C90 H90A 120.2 . . ?
C99 C90 H90A 120.2 . . ?
C141 C89 C108 119.9(8) . . ?
C141 C89 H89A 120.0 . . ?
C108 C89 H89A 120.0 . . ?
C114 C88 C117 120.8(9) . . ?
C114 C88 H88A 119.6 . . ?
C117 C88 H88A 119.6 . . ?
C100 C87 C170 120.5(10) . . ?
C100 C87 H87A 119.7 . . ?
C170 C87 H87A 119.7 . . ?
C92 C86 C96 119.4(9) . . ?
C92 C86 H86A 120.3 . . ?
C96 C86 H86A 120.3 . . ?
C170 C85 C120 121.1(10) . . ?
C170 C85 H85A 119.4 . . ?
C120 C85 H85A 119.4 . . ?
O4 Cl1 O2 108.5(4) . . ?
O4 Cl1 O1 110.8(4) . . ?
O2 Cl1 O1 109.1(4) . . ?
O4 Cl1 O3 110.3(4) . . ?
O2 Cl1 O3 108.8(4) . . ?
O1 Cl1 O3 109.3(4) . . ?
O5 Cl2 O7 110.2(4) . . ?
O5 Cl2 O8 110.1(5) . . ?
O7 Cl2 O8 111.0(7) . . ?
O5 Cl2 O6 110.3(4) . . ?
O7 Cl2 O6 107.9(4) . . ?
O8 Cl2 O6 107.3(5) . . ?
O12 Cl3 O11 108.6(7) . . ?
O12 Cl3 O9 110.2(4) . . ?
O11 Cl3 O9 110.1(5) . . ?
O12 Cl3 O10 110.5(6) . . ?
O11 Cl3 O10 107.4(4) . . ?
O9 Cl3 O10 110.0(4) . . ?
C172 C171 Cl5 104.0(8) . . ?
C172 C171 H17B 111.0 . . ?
Cl5 C171 H17B 111.0 . . ?
C172 C171 H17C 111.0 . . ?
Cl5 C171 H17C 111.0 . . ?
H17B C171 H17C 109.0 . . ?
C171 C172 Cl6 105.6(7) . . ?
C171 C172 H17D 110.6 . . ?
Cl6 C172 H17D 110.6 . . ?
C171 C172 H17E 110.6 . . ?
Cl6 C172 H17E 110.6 . . ?
H17D C172 H17E 108.7 . . ?
C85 C170 C87 120.0(11) . . ?
C85 C170 H17F 120.0 . . ?
C87 C170 H17F 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu2 P4 C80 166.6(3) . . . . ?
N3 Cu2 P4 C80 -108.5(3) . . . . ?
P3 Cu2 P4 C80 28.4(3) . . . . ?
N2 Cu2 P4 C78 44.8(3) . . . . ?
N3 Cu2 P4 C78 129.7(3) . . . . ?
P3 Cu2 P4 C78 -93.5(3) . . . . ?
N2 Cu2 P4 C54 -77.3(3) . . . . ?
N3 Cu2 P4 C54 7.6(3) . . . . ?
P3 Cu2 P4 C54 144.4(3) . . . . ?
N5 Cu1 P1 C74 54.8(3) . . . . ?
N1 Cu1 P1 C74 -31.6(3) . . . . ?
P2 Cu1 P1 C74 -157.8(3) . . . . ?
N5 Cu1 P1 C31 174.5(3) . . . . ?
N1 Cu1 P1 C31 88.0(3) . . . . ?
P2 Cu1 P1 C31 -38.1(3) . . . . ?
N5 Cu1 P1 C63 -65.4(3) . . . . ?
N1 Cu1 P1 C63 -151.9(3) . . . . ?
P2 Cu1 P1 C63 82.0(3) . . . . ?
N2 Cu2 P3 C79 -124.5(3) . . . . ?
N3 Cu2 P3 C79 149.9(3) . . . . ?
P4 Cu2 P3 C79 20.3(3) . . . . ?
N2 Cu2 P3 C76 114.7(3) . . . . ?
N3 Cu2 P3 C76 29.1(3) . . . . ?
P4 Cu2 P3 C76 -100.4(3) . . . . ?
N2 Cu2 P3 C68 -4.8(3) . . . . ?
N3 Cu2 P3 C68 -90.5(3) . . . . ?
P4 Cu2 P3 C68 140.0(3) . . . . ?
N5 Cu1 P2 C71 -9.2(3) . . . . ?
N1 Cu1 P2 C71 77.2(3) . . . . ?
P1 Cu1 P2 C71 -154.6(3) . . . . ?
N5 Cu1 P2 C81 113.8(3) . . . . ?
N1 Cu1 P2 C81 -159.8(3) . . . . ?
P1 Cu1 P2 C81 -31.7(3) . . . . ?
N5 Cu1 P2 C77 -125.1(3) . . . . ?
N1 Cu1 P2 C77 -38.7(3) . . . . ?
P1 Cu1 P2 C77 89.5(3) . . . . ?
N1 Cu1 N5 C52 161.6(8) . . . . ?
P2 Cu1 N5 C52 -96.4(8) . . . . ?
P1 Cu1 N5 C52 53.9(8) . . . . ?
N1 Cu1 N5 C82 10.4(4) . . . . ?
P2 Cu1 N5 C82 112.4(4) . . . . ?
P1 Cu1 N5 C82 -97.2(4) . . . . ?
N3 Cu2 N2 C83 3.9(4) . . . . ?
P4 Cu2 N2 C83 101.5(4) . . . . ?
P3 Cu2 N2 C83 -114.4(4) . . . . ?
N3 Cu2 N2 C62 171.1(6) . . . . ?
P4 Cu2 N2 C62 -91.3(5) . . . . ?
P3 Cu2 N2 C62 52.8(6) . . . . ?
N5 Cu1 N1 C83 -5.6(4) . . . . ?
P2 Cu1 N1 C83 -120.9(4) . . . . ?
P1 Cu1 N1 C83 102.4(4) . . . . ?
N5 Cu1 N1 C38 176.0(6) . . . . ?
P2 Cu1 N1 C38 60.7(6) . . . . ?
P1 Cu1 N1 C38 -76.1(6) . . . . ?
N2 Cu2 N3 C82 2.1(5) . . . . ?
P4 Cu2 N3 C82 -119.7(4) . . . . ?
P3 Cu2 N3 C82 102.6(4) . . . . ?
N2 Cu2 N3 N4 168.9(9) . . . . ?
P4 Cu2 N3 N4 47.1(9) . . . . ?
P3 Cu2 N3 N4 -90.6(8) . . . . ?
C38 N1 C83 N2 0.0(9) . . . . ?
Cu1 N1 C83 N2 -178.8(5) . . . . ?
C38 N1 C83 C82 178.3(5) . . . . ?
Cu1 N1 C83 C82 -0.5(7) . . . . ?
C62 N2 C83 N1 0.4(9) . . . . ?
Cu2 N2 C83 N1 169.4(5) . . . . ?
C62 N2 C83 C82 -177.9(5) . . . . ?
Cu2 N2 C83 C82 -8.9(7) . . . . ?
N4 N3 C82 N5 1.0(8) . . . . ?
Cu2 N3 C82 N5 173.7(4) . . . . ?
N4 N3 C82 C83 179.6(6) . . . . ?
Cu2 N3 C82 C83 -7.7(8) . . . . ?
C52 N5 C82 N3 -1.0(8) . . . . ?
Cu1 N5 C82 N3 163.0(5) . . . . ?
C52 N5 C82 C83 -179.5(6) . . . . ?
Cu1 N5 C82 C83 -15.5(7) . . . . ?
N1 C83 C82 N3 -166.7(6) . . . . ?
N2 C83 C82 N3 11.8(9) . . . . ?
N1 C83 C82 N5 11.7(9) . . . . ?
N2 C83 C82 N5 -169.8(6) . . . . ?
C71 P2 C81 C51 66.5(6) . . . . ?
C77 P2 C81 C51 176.2(6) . . . . ?
Cu1 P2 C81 C51 -60.0(6) . . . . ?
C71 P2 C81 C33 -116.4(6) . . . . ?
C77 P2 C81 C33 -6.7(7) . . . . ?
Cu1 P2 C81 C33 117.1(6) . . . . ?
C82 N3 N4 C52 -0.7(7) . . . . ?
Cu2 N3 N4 C52 -168.0(7) . . . . ?
C78 P4 C80 C47 -4.2(7) . . . . ?
C54 P4 C80 C47 103.9(7) . . . . ?
Cu2 P4 C80 C47 -135.0(6) . . . . ?
C78 P4 C80 C67 174.1(5) . . . . ?
C54 P4 C80 C67 -77.7(6) . . . . ?
Cu2 P4 C80 C67 43.3(6) . . . . ?
C76 P3 C79 C73 24.1(7) . . . . ?
C68 P3 C79 C73 130.0(6) . . . . ?
Cu2 P3 C79 C73 -105.9(6) . . . . ?
C76 P3 C79 C60 -163.8(6) . . . . ?
C68 P3 C79 C60 -57.9(6) . . . . ?
Cu2 P3 C79 C60 66.3(6) . . . . ?
C80 P4 C78 C56 -104.3(6) . . . . ?
C54 P4 C78 C56 147.0(6) . . . . ?
Cu2 P4 C78 C56 20.6(6) . . . . ?
C80 P4 C78 C32 73.3(7) . . . . ?
C54 P4 C78 C32 -35.5(7) . . . . ?
Cu2 P4 C78 C32 -161.8(6) . . . . ?
C71 P2 C77 C13 10.1(8) . . . . ?
C81 P2 C77 C13 -100.1(8) . . . . ?
Cu1 P2 C77 C13 130.9(7) . . . . ?
C71 P2 C77 C26 -165.3(6) . . . . ?
C81 P2 C77 C26 84.5(6) . . . . ?
Cu1 P2 C77 C26 -44.5(6) . . . . ?
C79 P3 C76 C23 71.0(7) . . . . ?
C68 P3 C76 C23 -39.0(7) . . . . ?
Cu2 P3 C76 C23 -165.0(6) . . . . ?
C79 P3 C76 C70 -110.3(6) . . . . ?
C68 P3 C76 C70 139.6(6) . . . . ?
Cu2 P3 C76 C70 13.7(7) . . . . ?
C31 P1 C74 C18 21.9(8) . . . . ?
C63 P1 C74 C18 -88.1(7) . . . . ?
Cu1 P1 C74 C18 144.8(6) . . . . ?
C31 P1 C74 C66 -163.9(6) . . . . ?
C63 P1 C74 C66 86.1(6) . . . . ?
Cu1 P1 C74 C66 -41.0(7) . . . . ?
C60 C79 C73 C42 0.6(11) . . . . ?
P3 C79 C73 C42 172.8(6) . . . . ?
C81 P2 C71 C64 1.9(8) . . . . ?
C77 P2 C71 C64 -108.3(7) . . . . ?
Cu1 P2 C71 C64 132.4(6) . . . . ?
C81 P2 C71 C48 -176.9(6) . . . . ?
C77 P2 C71 C48 73.0(6) . . . . ?
Cu1 P2 C71 C48 -46.4(6) . . . . ?
C23 C76 C70 C29 -0.3(11) . . . . ?
P3 C76 C70 C29 -179.0(6) . . . . ?
C79 P3 C68 C65 176.5(5) . . . . ?
C76 P3 C68 C65 -75.4(6) . . . . ?
Cu2 P3 C68 C65 54.6(6) . . . . ?
C79 P3 C68 C59 -6.7(7) . . . . ?
C76 P3 C68 C59 101.4(6) . . . . ?
Cu2 P3 C68 C59 -128.6(6) . . . . ?
C47 C80 C67 C45 -1.8(11) . . . . ?
P4 C80 C67 C45 179.7(6) . . . . ?
C18 C74 C66 C49 0.1(11) . . . . ?
P1 C74 C66 C49 -174.4(6) . . . . ?
C37 C69 C65 C68 0.3(11) . . . . ?
C59 C68 C65 C69 0.5(10) . . . . ?
P3 C68 C65 C69 177.4(6) . . . . ?
C48 C71 C64 C22 3.7(12) . . . . ?
P2 C71 C64 C22 -175.1(7) . . . . ?
C74 P1 C63 C19 10.2(7) . . . . ?
C31 P1 C63 C19 -99.1(7) . . . . ?
Cu1 P1 C63 C19 137.9(6) . . . . ?
C74 P1 C63 C58 -165.2(6) . . . . ?
C31 P1 C63 C58 85.5(7) . . . . ?
Cu1 P1 C63 C58 -37.5(7) . . . . ?
C83 N2 C62 C75 -0.1(9) . . . . ?
Cu2 N2 C62 C75 -166.9(5) . . . . ?
C38 C75 C62 N2 -0.5(10) . . . . ?
C73 C79 C60 C53 -1.9(11) . . . . ?
P3 C79 C60 C53 -174.3(6) . . . . ?
C65 C68 C59 C20 -1.3(11) . . . . ?
P3 C68 C59 C20 -177.9(6) . . . . ?
C19 C63 C58 C36 0.4(12) . . . . ?
P1 C63 C58 C36 176.0(6) . . . . ?
C32 C78 C56 C72 0.7(11) . . . . ?
P4 C78 C56 C72 178.4(5) . . . . ?
C41 C72 C56 C78 -0.9(11) . . . . ?
C80 P4 C54 C14 -160.9(12) . . . . ?
C78 P4 C54 C14 -52.0(12) . . . . ?
Cu2 P4 C54 C14 79.2(12) . . . . ?
C80 P4 C54 C1 23.5(10) . . . . ?
C78 P4 C54 C1 132.4(9) . . . . ?
Cu2 P4 C54 C1 -96.4(9) . . . . ?
C79 C60 C53 C17 1.1(12) . . . . ?
C82 N5 C52 N4 0.4(7) . . . . ?
Cu1 N5 C52 N4 -151.2(6) . . . . ?
C82 N5 C52 C61 178.8(7) . . . . ?
Cu1 N5 C52 C61 27.2(13) . . . . ?
N3 N4 C52 N5 0.2(8) . . . . ?
N3 N4 C52 C61 -178.3(6) . . . . ?
C25 C61 C52 N5 -95.3(9) . . . . ?
C24 C61 C52 N5 144.9(8) . . . . ?
C35 C61 C52 N5 25.0(10) . . . . ?
C25 C61 C52 N4 83.0(8) . . . . ?
C24 C61 C52 N4 -36.8(10) . . . . ?
C35 C61 C52 N4 -156.8(7) . . . . ?
C46 C55 C51 C81 -0.4(12) . . . . ?
C33 C81 C51 C55 -0.5(11) . . . . ?
P2 C81 C51 C55 176.7(6) . . . . ?
C74 C66 C49 C44 -0.7(12) . . . . ?
C64 C71 C48 C21 -0.8(12) . . . . ?
P2 C71 C48 C21 178.1(7) . . . . ?
C67 C80 C47 C39 0.3(11) . . . . ?
P4 C80 C47 C39 178.6(6) . . . . ?
C51 C55 C46 C28 1.4(12) . . . . ?
C80 C67 C45 C57 2.8(12) . . . . ?
C39 C57 C45 C67 -2.2(12) . . . . ?
C66 C49 C44 C8 1.3(13) . . . . ?
C79 C73 C42 C17 1.3(12) . . . . ?
C56 C72 C41 C40 -0.4(11) . . . . ?
C72 C41 C40 C32 1.9(13) . . . . ?
C80 C47 C39 C57 0.3(12) . . . . ?
C45 C57 C39 C47 0.7(12) . . . . ?
C83 N1 C38 C75 -0.6(9) . . . . ?
Cu1 N1 C38 C75 177.8(5) . . . . ?
C62 C75 C38 N1 0.9(10) . . . . ?
C65 C69 C37 C20 -0.3(12) . . . . ?
C63 C58 C36 C50 -0.6(12) . . . . ?
C16 C50 C36 C58 0.1(14) . . . . ?
C51 C81 C33 C28 0.4(11) . . . . ?
P2 C81 C33 C28 -176.7(6) . . . . ?
C41 C40 C32 C78 -2.0(14) . . . . ?
C56 C78 C32 C40 0.7(12) . . . . ?
P4 C78 C32 C40 -176.9(7) . . . . ?
C12 C43 C31 C7 2.4(17) . . . . ?
C12 C43 C31 P1 172.9(8) . . . . ?
C74 P1 C31 C7 -135.7(12) . . . . ?
C63 P1 C31 C7 -28.1(13) . . . . ?
Cu1 P1 C31 C7 97.8(12) . . . . ?
C74 P1 C31 C43 54.3(9) . . . . ?
C63 P1 C31 C43 161.8(7) . . . . ?
Cu1 P1 C31 C43 -72.2(8) . . . . ?
C11 C30 C29 C70 -2.7(13) . . . . ?
C76 C70 C29 C30 2.2(12) . . . . ?
C55 C46 C28 C33 -1.5(13) . . . . ?
C81 C33 C28 C46 0.6(12) . . . . ?
C13 C77 C26 C4 1.9(12) . . . . ?
P2 C77 C26 C4 177.5(7) . . . . ?
C70 C76 C23 C11 -1.0(14) . . . . ?
P3 C76 C23 C11 177.7(8) . . . . ?
C21 C27 C22 C64 0.2(15) . . . . ?
C71 C64 C22 C27 -3.4(14) . . . . ?
C71 C48 C21 C27 -2.4(13) . . . . ?
C22 C27 C21 C48 2.7(15) . . . . ?
C69 C37 C20 C59 -0.5(13) . . . . ?
C68 C59 C20 C37 1.3(12) . . . . ?
C58 C63 C19 C16 0.1(12) . . . . ?
P1 C63 C19 C16 -175.3(7) . . . . ?
C66 C74 C18 C8 -0.1(12) . . . . ?
P1 C74 C18 C8 174.0(7) . . . . ?
C60 C53 C17 C42 0.8(14) . . . . ?
C73 C42 C17 C53 -2.1(14) . . . . ?
C36 C50 C16 C19 0.4(15) . . . . ?
C63 C19 C16 C50 -0.5(15) . . . . ?
C1 C54 C14 C6 0(3) . . . . ?
P4 C54 C14 C6 -175.4(16) . . . . ?
C26 C77 C13 C2 -1.6(15) . . . . ?
P2 C77 C13 C2 -177.0(9) . . . . ?
C31 C43 C12 C3 -6.0(18) . . . . ?
C29 C30 C11 C23 1.4(16) . . . . ?
C76 C23 C11 C30 0.5(17) . . . . ?
C49 C44 C8 C18 -1.3(14) . . . . ?
C74 C18 C8 C44 0.7(15) . . . . ?
C43 C31 C7 C9 -1(2) . . . . ?
P1 C31 C7 C9 -171.1(16) . . . . ?
C3 C9 C7 C31 3(3) . . . . ?
C5 C15 C6 C14 5(3) . . . . ?
C54 C14 C6 C15 -2(3) . . . . ?
C6 C15 C5 C1 -6(2) . . . . ?
C2 C10 C4 C26 1.5(16) . . . . ?
C77 C26 C4 C10 -1.8(14) . . . . ?
C43 C12 C3 C9 8(3) . . . . ?
C7 C9 C3 C12 -6(3) . . . . ?
C4 C10 C2 C13 -1.2(18) . . . . ?
C77 C13 C2 C10 1.3(18) . . . . ?
C14 C54 C1 C5 -2(2) . . . . ?
P4 C54 C1 C5 173.9(11) . . . . ?
C15 C5 C1 C54 5(2) . . . . ?
N8 Cu4 P7 C156 153.4(3) . . . . ?
N7 Cu4 P7 C156 -124.3(3) . . . . ?
P8 Cu4 P7 C156 21.1(3) . . . . ?
N8 Cu4 P7 C155 30.9(3) . . . . ?
N7 Cu4 P7 C155 113.2(3) . . . . ?
P8 Cu4 P7 C155 -101.4(3) . . . . ?
N8 Cu4 P7 C166 -86.3(3) . . . . ?
N7 Cu4 P7 C166 -4.0(3) . . . . ?
P8 Cu4 P7 C166 141.4(3) . . . . ?
N8 Cu4 P8 C148 119.3(3) . . . . ?
N7 Cu4 P8 C148 33.5(3) . . . . ?
P7 Cu4 P8 C148 -104.1(3) . . . . ?
N8 Cu4 P8 C163 -118.4(3) . . . . ?
N7 Cu4 P8 C163 155.8(3) . . . . ?
P7 Cu4 P8 C163 18.3(3) . . . . ?
N8 Cu4 P8 C149 -0.5(3) . . . . ?
N7 Cu4 P8 C149 -86.3(3) . . . . ?
P7 Cu4 P8 C149 136.2(3) . . . . ?
N10 Cu3 P5 C120 175.2(3) . . . . ?
N6 Cu3 P5 C120 87.9(3) . . . . ?
P6 Cu3 P5 C120 -38.4(3) . . . . ?
N10 Cu3 P5 C165 55.6(3) . . . . ?
N6 Cu3 P5 C165 -31.6(3) . . . . ?
P6 Cu3 P5 C165 -157.9(3) . . . . ?
N10 Cu3 P5 C157 -64.6(3) . . . . ?
N6 Cu3 P5 C157 -151.8(3) . . . . ?
P6 Cu3 P5 C157 81.9(3) . . . . ?
N10 Cu3 P6 C162 117.5(3) . . . . ?
N6 Cu3 P6 C162 -156.0(3) . . . . ?
P5 Cu3 P6 C162 -27.1(3) . . . . ?
N10 Cu3 P6 C153 -4.2(3) . . . . ?
N6 Cu3 P6 C153 82.2(3) . . . . ?
P5 Cu3 P6 C153 -148.8(3) . . . . ?
N10 Cu3 P6 C145 -122.3(3) . . . . ?
N6 Cu3 P6 C145 -35.9(3) . . . . ?
P5 Cu3 P6 C145 93.1(3) . . . . ?
N8 Cu4 N7 C164 6.2(4) . . . . ?
P8 Cu4 N7 C164 105.6(4) . . . . ?
P7 Cu4 N7 C164 -108.5(4) . . . . ?
N8 Cu4 N7 C159 169.3(6) . . . . ?
P8 Cu4 N7 C159 -91.3(6) . . . . ?
P7 Cu4 N7 C159 54.6(6) . . . . ?
N6 Cu3 N10 C158 165.1(9) . . . . ?
P6 Cu3 N10 C158 -92.9(8) . . . . ?
P5 Cu3 N10 C158 55.9(9) . . . . ?
N6 Cu3 N10 C161 4.0(4) . . . . ?
P6 Cu3 N10 C161 106.0(4) . . . . ?
P5 Cu3 N10 C161 -105.2(4) . . . . ?
N7 Cu4 N8 C161 0.0(4) . . . . ?
P8 Cu4 N8 C161 -122.6(4) . . . . ?
P7 Cu4 N8 C161 95.9(4) . . . . ?
N7 Cu4 N8 N9 169.6(8) . . . . ?
P8 Cu4 N8 N9 47.0(8) . . . . ?
P7 Cu4 N8 N9 -94.5(8) . . . . ?
C156 P7 C166 C152 2.0(7) . . . . ?
C155 P7 C166 C152 111.5(6) . . . . ?
Cu4 P7 C166 C152 -121.0(6) . . . . ?
C156 P7 C166 C139 -177.4(5) . . . . ?
C155 P7 C166 C139 -67.8(5) . . . . ?
Cu4 P7 C166 C139 59.6(5) . . . . ?
N10 Cu3 N6 C164 1.9(4) . . . . ?
P6 Cu3 N6 C164 -113.7(4) . . . . ?
P5 Cu3 N6 C164 110.6(4) . . . . ?
N10 Cu3 N6 C160 177.3(6) . . . . ?
P6 Cu3 N6 C160 61.8(6) . . . . ?
P5 Cu3 N6 C160 -73.9(6) . . . . ?
C120 P5 C165 C142 -162.9(6) . . . . ?
C157 P5 C165 C142 88.6(6) . . . . ?
Cu3 P5 C165 C142 -39.0(7) . . . . ?
C120 P5 C165 C140 21.4(8) . . . . ?
C157 P5 C165 C140 -87.1(7) . . . . ?
Cu3 P5 C165 C140 145.3(6) . . . . ?
C160 N6 C164 N7 -0.8(9) . . . . ?
Cu3 N6 C164 N7 175.6(5) . . . . ?
C160 N6 C164 C161 176.4(5) . . . . ?
Cu3 N6 C164 C161 -7.2(7) . . . . ?
C159 N7 C164 N6 0.6(9) . . . . ?
Cu4 N7 C164 N6 166.4(5) . . . . ?
C159 N7 C164 C161 -176.6(5) . . . . ?
Cu4 N7 C164 C161 -10.8(7) . . . . ?
C161 N8 N9 C158 -1.3(7) . . . . ?
Cu4 N8 N9 C158 -171.4(6) . . . . ?
C148 P8 C163 C111 -6.3(8) . . . . ?
C149 P8 C163 C111 101.5(8) . . . . ?
Cu4 P8 C163 C111 -136.7(7) . . . . ?
C148 P8 C163 C121 172.7(7) . . . . ?
C149 P8 C163 C121 -79.6(7) . . . . ?
Cu4 P8 C163 C121 42.2(7) . . . . ?
C153 P6 C162 C93 -122.2(6) . . . . ?
C145 P6 C162 C93 -13.3(7) . . . . ?
Cu3 P6 C162 C93 110.7(6) . . . . ?
C153 P6 C162 C154 60.8(6) . . . . ?
C145 P6 C162 C154 169.7(6) . . . . ?
Cu3 P6 C162 C154 -66.3(6) . . . . ?
N9 N8 C161 N10 1.7(7) . . . . ?
Cu4 N8 C161 N10 175.7(4) . . . . ?
N9 N8 C161 C164 -180.0(5) . . . . ?
Cu4 N8 C161 C164 -6.0(7) . . . . ?
C158 N10 C161 N8 -1.4(7) . . . . ?
Cu3 N10 C161 N8 168.4(5) . . . . ?
C158 N10 C161 C164 -179.7(6) . . . . ?
Cu3 N10 C161 C164 -9.9(7) . . . . ?
N6 C164 C161 N8 -165.7(6) . . . . ?
N7 C164 C161 N8 11.9(9) . . . . ?
N6 C164 C161 N10 12.5(9) . . . . ?
N7 C164 C161 N10 -169.9(6) . . . . ?
C164 N6 C160 C132 -0.3(9) . . . . ?
Cu3 N6 C160 C132 -175.6(5) . . . . ?
C164 N7 C159 C132 0.7(9) . . . . ?
Cu4 N7 C159 C132 -161.9(5) . . . . ?
N8 N9 C158 N10 0.5(7) . . . . ?
N8 N9 C158 C147 -177.7(6) . . . . ?
C161 N10 C158 N9 0.5(7) . . . . ?
Cu3 N10 C158 N9 -161.1(6) . . . . ?
C161 N10 C158 C147 178.6(6) . . . . ?
Cu3 N10 C158 C147 17.1(13) . . . . ?
C120 P5 C157 C119 -94.1(7) . . . . ?
C165 P5 C157 C119 14.7(7) . . . . ?
Cu3 P5 C157 C119 141.4(6) . . . . ?
C120 P5 C157 C137 89.0(6) . . . . ?
C165 P5 C157 C137 -162.1(6) . . . . ?
Cu3 P5 C157 C137 -35.5(6) . . . . ?
C155 P7 C156 C141 21.0(7) . . . . ?
C166 P7 C156 C141 126.1(7) . . . . ?
Cu4 P7 C156 C141 -108.6(6) . . . . ?
C155 P7 C156 C150 -166.8(6) . . . . ?
C166 P7 C156 C150 -61.7(6) . . . . ?
Cu4 P7 C156 C150 63.6(6) . . . . ?
C156 P7 C155 C151 -120.1(6) . . . . ?
C166 P7 C155 C151 130.1(6) . . . . ?
Cu4 P7 C155 C151 5.1(7) . . . . ?
C156 P7 C155 C113 64.3(7) . . . . ?
C166 P7 C155 C113 -45.5(7) . . . . ?
Cu4 P7 C155 C113 -170.5(5) . . . . ?
C93 C162 C154 C97 -2.0(11) . . . . ?
P6 C162 C154 C97 175.2(6) . . . . ?
C162 P6 C153 C125 13.8(7) . . . . ?
C145 P6 C153 C125 -95.5(7) . . . . ?
Cu3 P6 C153 C125 142.0(6) . . . . ?
C162 P6 C153 C133 -167.4(6) . . . . ?
C145 P6 C153 C133 83.2(6) . . . . ?
Cu3 P6 C153 C133 -39.3(6) . . . . ?
C139 C166 C152 C98 -0.3(11) . . . . ?
P7 C166 C152 C98 -179.6(6) . . . . ?
C113 C155 C151 C136 2.2(11) . . . . ?
P7 C155 C151 C136 -173.5(6) . . . . ?
C141 C156 C150 C129 -2.6(11) . . . . ?
P7 C156 C150 C129 -174.9(6) . . . . ?
C148 P8 C149 C117 117.2(7) . . . . ?
C163 P8 C149 C117 10.1(8) . . . . ?
Cu4 P8 C149 C117 -114.4(7) . . . . ?
C148 P8 C149 C110 -67.6(7) . . . . ?
C163 P8 C149 C110 -174.7(6) . . . . ?
Cu4 P8 C149 C110 60.8(7) . . . . ?
C163 P8 C148 C135 84.6(6) . . . . ?
C149 P8 C148 C135 -23.5(7) . . . . ?
Cu4 P8 C148 C135 -147.1(5) . . . . ?
C163 P8 C148 C122 -90.9(6) . . . . ?
C149 P8 C148 C122 161.0(6) . . . . ?
Cu4 P8 C148 C122 37.4(6) . . . . ?
N9 C158 C147 C109 -147.4(7) . . . . ?
N10 C158 C147 C109 34.7(9) . . . . ?
N9 C158 C147 C116 -25.9(10) . . . . ?
N10 C158 C147 C116 156.3(7) . . . . ?
N9 C158 C147 C131 92.0(8) . . . . ?
N10 C158 C147 C131 -85.9(8) . . . . ?
C162 P6 C145 C104 84.9(6) . . . . ?
C153 P6 C145 C104 -166.0(6) . . . . ?
Cu3 P6 C145 C104 -41.9(6) . . . . ?
C162 P6 C145 C92 -96.6(8) . . . . ?
C153 P6 C145 C92 12.5(8) . . . . ?
Cu3 P6 C145 C92 136.7(7) . . . . ?
C140 C165 C142 C146 1.8(11) . . . . ?
P5 C165 C142 C146 -174.1(6) . . . . ?
C127 C146 C142 C165 -2.4(11) . . . . ?
C150 C156 C141 C89 1.6(13) . . . . ?
P7 C156 C141 C89 173.7(8) . . . . ?
C142 C165 C140 C107 -0.7(13) . . . . ?
P5 C165 C140 C107 175.0(7) . . . . ?
C112 C144 C139 C166 0.1(11) . . . . ?
C152 C166 C139 C144 0.2(10) . . . . ?
P7 C166 C139 C144 179.6(6) . . . . ?
C119 C157 C137 C130 -0.3(11) . . . . ?
P5 C157 C137 C130 176.8(6) . . . . ?
C155 C151 C136 C134 -0.2(12) . . . . ?
C122 C148 C135 C118 0.4(11) . . . . ?
P8 C148 C135 C118 -175.1(6) . . . . ?
C151 C136 C134 C106 -2.2(13) . . . . ?
C125 C153 C133 C124 -2.2(12) . . . . ?
P6 C153 C133 C124 179.0(6) . . . . ?
N7 C159 C132 C160 -1.7(10) . . . . ?
N6 C160 C132 C159 1.5(10) . . . . ?
C91 C138 C130 C137 1.5(12) . . . . ?
C157 C137 C130 C138 -0.6(12) . . . . ?
C156 C150 C129 C108 1.5(12) . . . . ?
C142 C146 C127 C107 1.7(12) . . . . ?
C133 C153 C125 C115 3.9(12) . . . . ?
P6 C153 C125 C115 -177.4(6) . . . . ?
C153 C133 C124 C123 -2.0(12) . . . . ?
C133 C124 C123 C115 4.5(13) . . . . ?
C105 C126 C122 C148 0.4(12) . . . . ?
C135 C148 C122 C126 -1.3(11) . . . . ?
P8 C148 C122 C126 174.3(6) . . . . ?
C111 C163 C121 C90 -3.2(14) . . . . ?
P8 C163 C121 C90 177.8(8) . . . . ?
C100 C128 C120 C85 5.5(14) . . . . ?
C100 C128 C120 P5 176.5(7) . . . . ?
C165 P5 C120 C85 -133.4(10) . . . . ?
C157 P5 C120 C85 -26.1(11) . . . . ?
Cu3 P5 C120 C85 101.1(10) . . . . ?
C165 P5 C120 C128 56.0(7) . . . . ?
C157 P5 C120 C128 163.4(6) . . . . ?
Cu3 P5 C120 C128 -69.4(7) . . . . ?
C137 C157 C119 C91 0.4(12) . . . . ?
P5 C157 C119 C91 -176.5(7) . . . . ?
C148 C135 C118 C105 1.5(12) . . . . ?
C110 C149 C117 C88 0.1(13) . . . . ?
P8 C149 C117 C88 175.3(8) . . . . ?
C124 C123 C115 C125 -2.7(13) . . . . ?
C153 C125 C115 C123 -1.5(13) . . . . ?
C151 C155 C113 C106 -1.9(12) . . . . ?
P7 C155 C113 C106 173.8(7) . . . . ?
C139 C144 C112 C98 -0.3(12) . . . . ?
C121 C163 C111 C95 1.8(14) . . . . ?
P8 C163 C111 C95 -179.3(8) . . . . ?
C117 C149 C110 C94 -2.0(13) . . . . ?
P8 C149 C110 C94 -177.4(7) . . . . ?
C150 C129 C108 C89 0.4(16) . . . . ?
C165 C140 C107 C127 0.1(15) . . . . ?
C146 C127 C107 C140 -0.6(13) . . . . ?
C155 C113 C106 C134 -0.5(13) . . . . ?
C136 C134 C106 C113 2.6(13) . . . . ?
C135 C118 C105 C126 -2.4(12) . . . . ?
C122 C126 C105 C118 1.5(13) . . . . ?
C92 C145 C104 C103 0.4(12) . . . . ?
P6 C145 C104 C103 179.0(6) . . . . ?
C145 C104 C103 C96 0.1(13) . . . . ?
C97 C102 C101 C93 -1.2(14) . . . . ?
C120 C128 C100 C87 -3.8(16) . . . . ?
C144 C112 C98 C152 0.3(13) . . . . ?
C166 C152 C98 C112 0.0(13) . . . . ?
C101 C102 C97 C154 1.7(13) . . . . ?
C162 C154 C97 C102 -0.1(12) . . . . ?
C104 C103 C96 C86 0.1(15) . . . . ?
C90 C99 C95 C111 2.8(16) . . . . ?
C163 C111 C95 C99 -1.6(16) . . . . ?
C149 C110 C94 C114 2.4(14) . . . . ?
C88 C114 C94 C110 -0.7(14) . . . . ?
C154 C162 C93 C101 2.4(11) . . . . ?
P6 C162 C93 C101 -174.7(6) . . . . ?
C102 C101 C93 C162 -0.9(13) . . . . ?
C104 C145 C92 C86 -1.1(14) . . . . ?
P6 C145 C92 C86 -179.7(9) . . . . ?
C130 C138 C91 C119 -1.4(13) . . . . ?
C157 C119 C91 C138 0.5(13) . . . . ?
C163 C121 C90 C99 4.5(16) . . . . ?
C95 C99 C90 C121 -4.2(16) . . . . ?
C156 C141 C89 C108 0.3(16) . . . . ?
C129 C108 C89 C141 -1.3(18) . . . . ?
C94 C114 C88 C117 -1.2(16) . . . . ?
C149 C117 C88 C114 1.5(16) . . . . ?
C128 C100 C87 C170 0(2) . . . . ?
C145 C92 C86 C96 1.3(17) . . . . ?
C103 C96 C86 C92 -0.8(17) . . . . ?
C128 C120 C85 C170 -4(2) . . . . ?
P5 C120 C85 C170 -174.5(13) . . . . ?
Cl5 C171 C172 Cl6 173.3(10) . . . . ?
C120 C85 C170 C87 1(3) . . . . ?
C100 C87 C170 C85 1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.939
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.939
_refine_diff_density_max         2.059
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.163
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1505539'
_audit_update_record             
;
2017-08-29 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H63 Cl Cu2 F3 N5 O4 P4'
_chemical_formula_weight         1489.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   15.271(3)
_cell_length_b                   19.673(4)
_cell_length_c                   45.524(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13677(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    10809
_cell_measurement_theta_min      3.494
_cell_measurement_theta_max      25.100

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6128
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.8468
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_process_details   
'spherical harmonics expansion of the absorption surface (Katayama, et al. 1986)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mar CCD 165 nm'
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42979
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         25.10
_reflns_number_total             12056
_reflns_number_gt                10809
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Mar CCD'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_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)+(0.0440P)²+9.9968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12056
_refine_ls_number_parameters     884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.484548(15) 0.091979(12) 0.147016(5) 0.01841(8) Uani 1 1 d . . .
Cu2 Cu 0.769624(15) 0.188146(12) 0.083701(5) 0.01861(8) Uani 1 1 d . . .
Cl1 Cl 0.44752(3) 0.37191(3) 0.212178(11) 0.02444(12) Uani 1 1 d . . .
O1 O 0.45095(14) 0.44453(8) 0.21507(4) 0.0448(5) Uani 1 1 d . . .
O2 O 0.39559(11) 0.34338(8) 0.23540(4) 0.0353(4) Uani 1 1 d . . .
O3 O 0.53546(10) 0.34505(9) 0.21336(4) 0.0340(4) Uani 1 1 d . . .
O4 O 0.41011(11) 0.35438(9) 0.18404(4) 0.0404(4) Uani 1 1 d . . .
N1 N 0.55647(11) 0.19192(8) 0.14211(4) 0.0181(3) Uani 1 1 d . . .
N2 N 0.66986(10) 0.23364(8) 0.11036(4) 0.0186(3) Uani 1 1 d . . .
N3 N 0.69002(11) 0.10227(8) 0.08987(4) 0.0198(4) Uani 1 1 d . . .
N4 N 0.67897(11) 0.03543(9) 0.08290(4) 0.0217(4) Uani 1 1 d . . .
N5 N 0.56747(10) 0.06745(8) 0.11252(4) 0.0179(3) Uani 1 1 d . . .
C1 C 0.55232(13) 0.25317(10) 0.15490(5) 0.0207(4) Uani 1 1 d . . .
H1B H 0.5115 0.2605 0.1697 0.025 Uiso 1 1 calc R . .
C2 C 0.60719(13) 0.30595(10) 0.14662(5) 0.0228(4) Uani 1 1 d . . .
H2B H 0.6049 0.3479 0.1560 0.027 Uiso 1 1 calc R . .
C3 C 0.66517(13) 0.29415(10) 0.12399(5) 0.0219(4) Uani 1 1 d . . .
H3B H 0.7021 0.3291 0.1180 0.026 Uiso 1 1 calc R . .
C4 C 0.61530(12) 0.18558(10) 0.12044(4) 0.0177(4) Uani 1 1 d . . .
C5 C 0.62308(12) 0.11883(10) 0.10720(4) 0.0173(4) Uani 1 1 d . . .
C6 C 0.60621(13) 0.01732(10) 0.09691(4) 0.0193(4) Uani 1 1 d . . .
C7 C 0.57085(14) -0.05327(11) 0.09593(5) 0.0264(5) Uani 1 1 d . . .
C11 C 0.44380(13) -0.04006(10) 0.19262(4) 0.0196(4) Uani 1 1 d . . .
C12 C 0.35598(14) -0.03194(11) 0.18511(5) 0.0290(5) Uani 1 1 d . . .
H12A H 0.3369 0.0097 0.1779 0.035 Uiso 1 1 calc R . .
C13 C 0.29634(15) -0.08466(12) 0.18819(5) 0.0324(5) Uani 1 1 d . . .
H13A H 0.2377 -0.0780 0.1835 0.039 Uiso 1 1 calc R . .
C14 C 0.32481(16) -0.14726(12) 0.19830(5) 0.0320(5) Uani 1 1 d . . .
H14A H 0.2855 -0.1831 0.2003 0.038 Uiso 1 1 calc R . .
C15 C 0.41180(17) -0.15616(12) 0.20535(6) 0.0357(5) Uani 1 1 d . . .
H15A H 0.4310 -0.1984 0.2119 0.043 Uiso 1 1 calc R . .
C16 C 0.47151(15) -0.10281(11) 0.20280(5) 0.0278(5) Uani 1 1 d . . .
H16A H 0.5299 -0.1094 0.2079 0.033 Uiso 1 1 calc R . .
C17 C 0.62529(12) 0.00548(10) 0.19561(4) 0.0189(4) Uani 1 1 d . . .
C18 C 0.65448(13) -0.01205(11) 0.22369(5) 0.0233(4) Uani 1 1 d . . .
H18A H 0.6164 -0.0091 0.2396 0.028 Uiso 1 1 calc R . .
C19 C 0.73969(14) -0.03374(11) 0.22795(5) 0.0261(5) Uani 1 1 d . . .
H19A H 0.7583 -0.0457 0.2467 0.031 Uiso 1 1 calc R . .
C20 C 0.79770(13) -0.03778(10) 0.20453(5) 0.0250(5) Uani 1 1 d . . .
H20A H 0.8549 -0.0524 0.2075 0.030 Uiso 1 1 calc R . .
C21 C 0.76971(13) -0.01999(11) 0.17677(5) 0.0248(5) Uani 1 1 d . . .
H21A H 0.8084 -0.0222 0.1610 0.030 Uiso 1 1 calc R . .
C22 C 0.68385(13) 0.00117(10) 0.17222(5) 0.0220(4) Uani 1 1 d . . .
H22A H 0.6654 0.0126 0.1534 0.026 Uiso 1 1 calc R . .
C23 C 0.48895(12) 0.08441(10) 0.22172(5) 0.0187(4) Uani 1 1 d . . .
C24 C 0.44359(13) 0.05918(10) 0.24580(5) 0.0223(4) Uani 1 1 d . . .
H24A H 0.4250 0.0142 0.2460 0.027 Uiso 1 1 calc R . .
C25 C 0.42582(14) 0.10105(11) 0.26973(5) 0.0253(5) Uani 1 1 d . . .
H25A H 0.3951 0.0840 0.2858 0.030 Uiso 1 1 calc R . .
C26 C 0.45373(14) 0.16810(11) 0.26976(5) 0.0248(5) Uani 1 1 d . . .
H26A H 0.4420 0.1958 0.2858 0.030 Uiso 1 1 calc R . .
C27 C 0.49916(14) 0.19393(11) 0.24585(5) 0.0235(4) Uani 1 1 d . . .
H27A H 0.5178 0.2389 0.2458 0.028 Uiso 1 1 calc R . .
C28 C 0.51672(12) 0.15220(10) 0.22195(5) 0.0206(4) Uani 1 1 d . . .
H28A H 0.5472 0.1695 0.2059 0.025 Uiso 1 1 calc R . .
C29 C 0.27585(13) 0.08358(10) 0.11171(4) 0.0199(4) Uani 1 1 d . . .
C30 C 0.19558(14) 0.11152(11) 0.10274(5) 0.0232(4) Uani 1 1 d . . .
H30A H 0.1788 0.1541 0.1096 0.028 Uiso 1 1 calc R . .
C31 C 0.14119(14) 0.07625(11) 0.08380(5) 0.0265(5) Uani 1 1 d . . .
H31A H 0.0882 0.0951 0.0779 0.032 Uiso 1 1 calc R . .
C32 C 0.16593(15) 0.01281(12) 0.07365(5) 0.0294(5) Uani 1 1 d . . .
H32A H 0.1295 -0.0109 0.0609 0.035 Uiso 1 1 calc R . .
C33 C 0.24452(15) -0.01548(11) 0.08244(5) 0.0295(5) Uani 1 1 d . . .
H33A H 0.2608 -0.0581 0.0755 0.035 Uiso 1 1 calc R . .
C34 C 0.29950(14) 0.01955(11) 0.10158(5) 0.0243(4) Uani 1 1 d . . .
H34A H 0.3520 0.0001 0.1076 0.029 Uiso 1 1 calc R . .
C35 C 0.35954(12) 0.21168(10) 0.11729(4) 0.0195(4) Uani 1 1 d . . .
C36 C 0.33865(13) 0.27425(10) 0.12946(5) 0.0219(4) Uani 1 1 d . . .
H36A H 0.3121 0.2763 0.1478 0.026 Uiso 1 1 calc R . .
C37 C 0.35732(14) 0.33393(11) 0.11427(5) 0.0267(5) Uani 1 1 d . . .
H37A H 0.3434 0.3758 0.1225 0.032 Uiso 1 1 calc R . .
C38 C 0.39645(15) 0.33128(11) 0.08697(5) 0.0295(5) Uani 1 1 d . . .
H38A H 0.4087 0.3712 0.0769 0.035 Uiso 1 1 calc R . .
C39 C 0.41751(15) 0.26883(12) 0.07462(5) 0.0307(5) Uani 1 1 d . . .
H39A H 0.4437 0.2670 0.0562 0.037 Uiso 1 1 calc R . .
C40 C 0.39960(14) 0.20940(11) 0.08970(5) 0.0253(5) Uani 1 1 d . . .
H40A H 0.4143 0.1677 0.0814 0.030 Uiso 1 1 calc R . .
C41 C 0.28401(13) 0.14506(10) 0.16921(4) 0.0195(4) Uani 1 1 d . . .
C42 C 0.20648(13) 0.11013(12) 0.17502(5) 0.0260(5) Uani 1 1 d . . .
H42A H 0.1811 0.0833 0.1605 0.031 Uiso 1 1 calc R . .
C43 C 0.16704(15) 0.11544(14) 0.20246(5) 0.0345(5) Uani 1 1 d . . .
H43A H 0.1158 0.0916 0.2064 0.041 Uiso 1 1 calc R . .
C44 C 0.20384(14) 0.15613(13) 0.22395(5) 0.0318(5) Uani 1 1 d . . .
H44A H 0.1770 0.1597 0.2422 0.038 Uiso 1 1 calc R . .
C45 C 0.28025(14) 0.19151(11) 0.21844(5) 0.0256(5) Uani 1 1 d . . .
H45A H 0.3044 0.2193 0.2329 0.031 Uiso 1 1 calc R . .
C46 C 0.32070(13) 0.18547(10) 0.19137(5) 0.0218(4) Uani 1 1 d . . .
H46A H 0.3728 0.2085 0.1878 0.026 Uiso 1 1 calc R . .
C47 C 0.98090(13) 0.23387(10) 0.10853(5) 0.0203(4) Uani 1 1 d . . .
C48 C 1.00196(14) 0.24187(12) 0.07891(5) 0.0278(5) Uani 1 1 d . . .
H48A H 0.9638 0.2258 0.0646 0.033 Uiso 1 1 calc R . .
C49 C 1.07940(15) 0.27357(12) 0.07058(5) 0.0338(5) Uani 1 1 d . . .
H49A H 1.0935 0.2778 0.0508 0.041 Uiso 1 1 calc R . .
C50 C 1.13531(15) 0.29876(12) 0.09179(6) 0.0318(5) Uani 1 1 d . . .
H50A H 1.1869 0.3203 0.0863 0.038 Uiso 1 1 calc R . .
C51 C 1.11470(14) 0.29202(11) 0.12126(5) 0.0287(5) Uani 1 1 d . . .
H51A H 1.1519 0.3099 0.1354 0.034 Uiso 1 1 calc R . .
C52 C 1.03865(14) 0.25862(11) 0.12974(5) 0.0255(5) Uani 1 1 d . . .
H52A H 1.0262 0.2527 0.1496 0.031 Uiso 1 1 calc R . .
C53 C 0.84228(13) 0.21636(10) 0.15207(4) 0.0203(4) Uani 1 1 d . . .
C54 C 0.85157(13) 0.28345(11) 0.16146(5) 0.0239(4) Uani 1 1 d . . .
H54A H 0.8853 0.3137 0.1506 0.029 Uiso 1 1 calc R . .
C55 C 0.81050(15) 0.30511(12) 0.18708(5) 0.0281(5) Uani 1 1 d . . .
H55A H 0.8178 0.3497 0.1934 0.034 Uiso 1 1 calc R . .
C56 C 0.75886(14) 0.26095(12) 0.20320(5) 0.0296(5) Uani 1 1 d . . .
H56A H 0.7310 0.2759 0.2202 0.035 Uiso 1 1 calc R . .
C57 C 0.74891(14) 0.19440(12) 0.19394(5) 0.0274(5) Uani 1 1 d . . .
H57A H 0.7144 0.1646 0.2048 0.033 Uiso 1 1 calc R . .
C58 C 0.79009(13) 0.17198(11) 0.16861(4) 0.0223(4) Uani 1 1 d . . .
H58A H 0.7831 0.1272 0.1625 0.027 Uiso 1 1 calc R . .
C59 C 0.92187(13) 0.10075(10) 0.12419(5) 0.0203(4) Uani 1 1 d . . .
C60 C 0.90116(14) 0.04840(11) 0.10503(5) 0.0248(4) Uani 1 1 d . . .
H60A H 0.8648 0.0567 0.0890 0.030 Uiso 1 1 calc R . .
C61 C 0.93462(15) -0.01658(11) 0.10971(5) 0.0306(5) Uani 1 1 d . . .
H61A H 0.9212 -0.0514 0.0967 0.037 Uiso 1 1 calc R . .
C62 C 0.98753(14) -0.02944(11) 0.13360(6) 0.0302(5) Uani 1 1 d . . .
H62A H 1.0100 -0.0728 0.1366 0.036 Uiso 1 1 calc R . .
C63 C 1.00725(14) 0.02219(12) 0.15315(5) 0.0293(5) Uani 1 1 d . . .
H63A H 1.0419 0.0132 0.1695 0.035 Uiso 1 1 calc R . .
C64 C 0.97549(14) 0.08721(11) 0.14845(5) 0.0249(5) Uani 1 1 d . . .
H64A H 0.9898 0.1220 0.1614 0.030 Uiso 1 1 calc R . .
C65 C 0.86680(13) 0.16274(11) 0.02016(5) 0.0228(4) Uani 1 1 d . . .
C66 C 0.87973(15) 0.09443(12) 0.02728(5) 0.0294(5) Uani 1 1 d . . .
H66A H 0.8345 0.0695 0.0357 0.035 Uiso 1 1 calc R . .
C67 C 0.95947(16) 0.06385(13) 0.02191(6) 0.0362(6) Uani 1 1 d . . .
H67A H 0.9679 0.0184 0.0268 0.043 Uiso 1 1 calc R . .
C68 C 1.02729(16) 0.10067(14) 0.00917(6) 0.0390(6) Uani 1 1 d . . .
H68A H 1.0811 0.0800 0.0058 0.047 Uiso 1 1 calc R . .
C69 C 1.01482(15) 0.16769(14) 0.00161(5) 0.0342(5) Uani 1 1 d . . .
H69A H 1.0598 0.1921 -0.0072 0.041 Uiso 1 1 calc R . .
C70 C 0.93492(14) 0.19874(12) 0.00721(5) 0.0275(5) Uani 1 1 d . . .
H70A H 0.9269 0.2442 0.0022 0.033 Uiso 1 1 calc R . .
C71 C 0.76812(13) 0.28791(11) 0.01885(5) 0.0223(4) Uani 1 1 d . . .
C72 C 0.76448(13) 0.29830(12) -0.01167(5) 0.0251(5) Uani 1 1 d . . .
H72A H 0.7602 0.2613 -0.0243 0.030 Uiso 1 1 calc R . .
C73 C 0.76719(14) 0.36347(12) -0.02289(5) 0.0308(5) Uani 1 1 d . . .
H73A H 0.7651 0.3702 -0.0431 0.037 Uiso 1 1 calc R . .
C74 C 0.77297(14) 0.41876(12) -0.00421(6) 0.0320(5) Uani 1 1 d . . .
H74A H 0.7745 0.4625 -0.0119 0.038 Uiso 1 1 calc R . .
C75 C 0.77652(16) 0.40945(12) 0.02595(6) 0.0344(6) Uani 1 1 d . . .
H75A H 0.7805 0.4467 0.0385 0.041 Uiso 1 1 calc R . .
C76 C 0.77411(14) 0.34369(11) 0.03734(5) 0.0284(5) Uani 1 1 d . . .
H76A H 0.7766 0.3372 0.0576 0.034 Uiso 1 1 calc R . .
C77 C 0.67728(13) 0.15941(10) 0.01761(5) 0.0213(4) Uani 1 1 d . . .
C78 C 0.59574(14) 0.16527(11) 0.03125(5) 0.0248(4) Uani 1 1 d . . .
H78A H 0.5904 0.1912 0.0482 0.030 Uiso 1 1 calc R . .
C79 C 0.52277(14) 0.13307(12) 0.01987(5) 0.0285(5) Uani 1 1 d . . .
H79A H 0.4687 0.1377 0.0291 0.034 Uiso 1 1 calc R . .
C80 C 0.53049(15) 0.09376(12) -0.00536(6) 0.0315(5) Uani 1 1 d . . .
H80A H 0.4816 0.0718 -0.0130 0.038 Uiso 1 1 calc R . .
C81 C 0.61077(15) 0.08737(11) -0.01904(5) 0.0301(5) Uani 1 1 d . . .
H81A H 0.6159 0.0611 -0.0359 0.036 Uiso 1 1 calc R . .
C82 C 0.68413(14) 0.12011(11) -0.00767(5) 0.0265(5) Uani 1 1 d . . .
H82A H 0.7380 0.1157 -0.0170 0.032 Uiso 1 1 calc R . .
P1 P 0.51331(3) 0.03475(3) 0.188838(11) 0.01717(11) Uani 1 1 d . . .
F1 F 0.51695(10) -0.06578(7) 0.11800(4) 0.0446(4) Uani 1 1 d . . .
P2 P 0.34881(3) 0.12993(3) 0.136304(11) 0.01761(11) Uani 1 1 d . . .
F2 F 0.52836(14) -0.06614(9) 0.07130(4) 0.0665(6) Uani 1 1 d . . .
P3 P 0.88104(3) 0.18637(3) 0.116423(11) 0.01762(12) Uani 1 1 d . . .
F3 F 0.63468(10) -0.09950(7) 0.09766(4) 0.0494(4) Uani 1 1 d . . .
P4 P 0.76916(3) 0.20319(3) 0.035095(12) 0.01948(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 2.0743(17) . ?
Cu1 P1 2.2550(7) . ?
Cu1 P2 2.2566(7) . ?
Cu1 N1 2.2631(17) . ?
Cu2 N3 2.1002(17) . ?
Cu2 N2 2.1437(17) . ?
Cu2 P4 2.2324(7) . ?
Cu2 P3 2.2616(6) . ?
Cl1 O1 1.4357(18) . ?
Cl1 O2 1.4357(16) . ?
Cl1 O3 1.4442(17) . ?
Cl1 O4 1.4444(17) . ?
N1 C1 1.340(3) . ?
N1 C4 1.340(3) . ?
N2 C4 1.341(3) . ?
N2 C3 1.344(3) . ?
N3 C5 1.332(3) . ?
N3 N4 1.363(2) . ?
N4 C6 1.330(3) . ?
N5 C5 1.342(3) . ?
N5 C6 1.352(3) . ?
C1 C2 1.386(3) . ?
C1 H1B 0.9300 . ?
C2 C3 1.378(3) . ?
C2 H2B 0.9300 . ?
C3 H3B 0.9300 . ?
C4 C5 1.450(3) . ?
C6 C7 1.491(3) . ?
C7 F2 1.320(3) . ?
C7 F1 1.322(3) . ?
C7 F3 1.336(3) . ?
C11 C16 1.385(3) . ?
C11 C12 1.393(3) . ?
C11 P1 1.823(2) . ?
C12 C13 1.387(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.385(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.378(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.395(3) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C22 1.393(3) . ?
C17 C18 1.397(3) . ?
C17 P1 1.831(2) . ?
C18 C19 1.383(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.389(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.379(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.391(3) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.389(3) . ?
C23 C28 1.399(3) . ?
C23 P1 1.826(2) . ?
C24 C25 1.393(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.387(3) . ?
C26 H26A 0.9300 . ?
C27 C28 1.389(3) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C34 1.389(3) . ?
C29 C30 1.404(3) . ?
C29 P2 1.824(2) . ?
C30 C31 1.384(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.383(3) . ?
C31 H31A 0.9300 . ?
C32 C33 1.382(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.392(3) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.387(3) . ?
C35 C40 1.398(3) . ?
C35 P2 1.834(2) . ?
C36 C37 1.392(3) . ?
C36 H36A 0.9300 . ?
C37 C38 1.380(3) . ?
C37 H37A 0.9300 . ?
C38 C39 1.389(3) . ?
C38 H38A 0.9300 . ?
C39 C40 1.383(3) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.394(3) . ?
C41 C46 1.401(3) . ?
C41 P2 1.820(2) . ?
C42 C43 1.391(3) . ?
C42 H42A 0.9300 . ?
C43 C44 1.383(3) . ?
C43 H43A 0.9300 . ?
C44 C45 1.382(3) . ?
C44 H44A 0.9300 . ?
C45 C46 1.383(3) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C48 1.395(3) . ?
C47 C52 1.395(3) . ?
C47 P3 1.824(2) . ?
C48 C49 1.390(3) . ?
C48 H48A 0.9300 . ?
C49 C50 1.381(3) . ?
C49 H49A 0.9300 . ?
C50 C51 1.384(3) . ?
C50 H50A 0.9300 . ?
C51 C52 1.389(3) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 C54 1.395(3) . ?
C53 C58 1.402(3) . ?
C53 P3 1.825(2) . ?
C54 C55 1.391(3) . ?
C54 H54A 0.9300 . ?
C55 C56 1.384(3) . ?
C55 H55A 0.9300 . ?
C56 C57 1.384(3) . ?
C56 H56A 0.9300 . ?
C57 C58 1.385(3) . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9300 . ?
C59 C60 1.386(3) . ?
C59 C64 1.400(3) . ?
C59 P3 1.831(2) . ?
C60 C61 1.393(3) . ?
C60 H60A 0.9300 . ?
C61 C62 1.378(3) . ?
C61 H61A 0.9300 . ?
C62 C63 1.384(3) . ?
C62 H62A 0.9300 . ?
C63 C64 1.385(3) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 C70 1.390(3) . ?
C65 C66 1.396(3) . ?
C65 P4 1.822(2) . ?
C66 C67 1.380(3) . ?
C66 H66A 0.9300 . ?
C67 C68 1.391(4) . ?
C67 H67A 0.9300 . ?
C68 C69 1.376(4) . ?
C68 H68A 0.9300 . ?
C69 C70 1.388(3) . ?
C69 H69A 0.9300 . ?
C70 H70A 0.9300 . ?
C71 C76 1.386(3) . ?
C71 C72 1.405(3) . ?
C71 P4 1.823(2) . ?
C72 C73 1.381(3) . ?
C72 H72A 0.9300 . ?
C73 C74 1.384(3) . ?
C73 H73A 0.9300 . ?
C74 C75 1.386(4) . ?
C74 H74A 0.9300 . ?
C75 C76 1.394(3) . ?
C75 H75A 0.9300 . ?
C76 H76A 0.9300 . ?
C77 C82 1.390(3) . ?
C77 C78 1.396(3) . ?
C77 P4 1.829(2) . ?
C78 C79 1.383(3) . ?
C78 H78A 0.9300 . ?
C79 C80 1.390(3) . ?
C79 H79A 0.9300 . ?
C80 C81 1.381(3) . ?
C80 H80A 0.9300 . ?
C81 C82 1.392(3) . ?
C81 H81A 0.9300 . ?
C82 H82A 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
N5 Cu1 P1 113.84(5) . . ?
N5 Cu1 P2 118.30(5) . . ?
P1 Cu1 P2 121.77(2) . . ?
N5 Cu1 N1 80.28(6) . . ?
P1 Cu1 N1 114.99(5) . . ?
P2 Cu1 N1 97.87(5) . . ?
N3 Cu2 N2 81.30(6) . . ?
N3 Cu2 P4 103.73(5) . . ?
N2 Cu2 P4 120.24(5) . . ?
N3 Cu2 P3 109.56(5) . . ?
N2 Cu2 P3 99.68(5) . . ?
P4 Cu2 P3 131.09(2) . . ?
O1 Cl1 O2 109.99(10) . . ?
O1 Cl1 O3 109.07(12) . . ?
O2 Cl1 O3 110.07(10) . . ?
O1 Cl1 O4 109.47(11) . . ?
O2 Cl1 O4 109.95(11) . . ?
O3 Cl1 O4 108.27(10) . . ?
C1 N1 C4 115.81(17) . . ?
C1 N1 Cu1 135.69(13) . . ?
C4 N1 Cu1 108.49(13) . . ?
C4 N2 C3 115.68(17) . . ?
C4 N2 Cu2 109.92(13) . . ?
C3 N2 Cu2 131.99(13) . . ?
C5 N3 N4 106.19(16) . . ?
C5 N3 Cu2 109.08(13) . . ?
N4 N3 Cu2 144.73(13) . . ?
C6 N4 N3 104.49(16) . . ?
C5 N5 C6 100.24(16) . . ?
C5 N5 Cu1 110.34(13) . . ?
C6 N5 Cu1 146.60(14) . . ?
N1 C1 C2 121.79(19) . . ?
N1 C1 H1B 119.1 . . ?
C2 C1 H1B 119.1 . . ?
C3 C2 C1 117.74(19) . . ?
C3 C2 H2B 121.1 . . ?
C1 C2 H2B 121.1 . . ?
N2 C3 C2 121.90(19) . . ?
N2 C3 H3B 119.1 . . ?
C2 C3 H3B 119.1 . . ?
N1 C4 N2 127.06(18) . . ?
N1 C4 C5 116.44(17) . . ?
N2 C4 C5 116.46(17) . . ?
N3 C5 N5 114.10(17) . . ?
N3 C5 C4 122.05(17) . . ?
N5 C5 C4 123.74(17) . . ?
N4 C6 N5 114.98(18) . . ?
N4 C6 C7 122.54(18) . . ?
N5 C6 C7 122.47(18) . . ?
F2 C7 F1 107.7(2) . . ?
F2 C7 F3 106.2(2) . . ?
F1 C7 F3 106.42(19) . . ?
F2 C7 C6 112.48(19) . . ?
F1 C7 C6 112.10(18) . . ?
F3 C7 C6 111.61(18) . . ?
C16 C11 C12 118.58(19) . . ?
C16 C11 P1 124.99(16) . . ?
C12 C11 P1 116.41(16) . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 121.0(2) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C11 C16 C15 119.9(2) . . ?
C11 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C22 C17 C18 118.65(18) . . ?
C22 C17 P1 119.36(15) . . ?
C18 C17 P1 121.99(15) . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 120.7(2) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C21 C20 C19 119.44(19) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C21 C22 C17 120.64(19) . . ?
C21 C22 H22A 119.7 . . ?
C17 C22 H22A 119.7 . . ?
C24 C23 C28 119.08(19) . . ?
C24 C23 P1 123.89(16) . . ?
C28 C23 P1 117.01(16) . . ?
C23 C24 C25 120.22(19) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C26 C27 C28 119.65(19) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C27 C28 C23 120.7(2) . . ?
C27 C28 H28A 119.7 . . ?
C23 C28 H28A 119.7 . . ?
C34 C29 C30 119.03(19) . . ?
C34 C29 P2 119.90(16) . . ?
C30 C29 P2 121.07(16) . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C32 C33 C34 120.4(2) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C29 C34 C33 120.0(2) . . ?
C29 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C36 C35 C40 119.20(19) . . ?
C36 C35 P2 124.71(15) . . ?
C40 C35 P2 115.79(16) . . ?
C35 C36 C37 120.20(19) . . ?
C35 C36 H36A 119.9 . . ?
C37 C36 H36A 119.9 . . ?
C38 C37 C36 120.3(2) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C37 C38 C39 119.9(2) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C40 C39 C38 120.1(2) . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C39 C40 C35 120.4(2) . . ?
C39 C40 H40A 119.8 . . ?
C35 C40 H40A 119.8 . . ?
C42 C41 C46 118.88(19) . . ?
C42 C41 P2 122.49(16) . . ?
C46 C41 P2 117.90(15) . . ?
C43 C42 C41 120.1(2) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43A 119.9 . . ?
C42 C43 H43A 119.9 . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 H44A 119.8 . . ?
C43 C44 H44A 119.8 . . ?
C44 C45 C46 119.7(2) . . ?
C44 C45 H45A 120.1 . . ?
C46 C45 H45A 120.1 . . ?
C45 C46 C41 120.7(2) . . ?
C45 C46 H46A 119.6 . . ?
C41 C46 H46A 119.6 . . ?
C48 C47 C52 118.93(19) . . ?
C48 C47 P3 116.17(16) . . ?
C52 C47 P3 124.79(17) . . ?
C49 C48 C47 120.7(2) . . ?
C49 C48 H48A 119.7 . . ?
C47 C48 H48A 119.7 . . ?
C50 C49 C48 119.8(2) . . ?
C50 C49 H49A 120.1 . . ?
C48 C49 H49A 120.1 . . ?
C49 C50 C51 120.2(2) . . ?
C49 C50 H50A 119.9 . . ?
C51 C50 H50A 119.9 . . ?
C50 C51 C52 120.3(2) . . ?
C50 C51 H51A 119.8 . . ?
C52 C51 H51A 119.8 . . ?
C51 C52 C47 120.1(2) . . ?
C51 C52 H52A 120.0 . . ?
C47 C52 H52A 120.0 . . ?
C54 C53 C58 118.86(19) . . ?
C54 C53 P3 123.05(16) . . ?
C58 C53 P3 117.43(16) . . ?
C55 C54 C53 120.1(2) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C56 C55 C54 120.6(2) . . ?
C56 C55 H55A 119.7 . . ?
C54 C55 H55A 119.7 . . ?
C55 C56 C57 119.7(2) . . ?
C55 C56 H56A 120.2 . . ?
C57 C56 H56A 120.2 . . ?
C56 C57 C58 120.3(2) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.8 . . ?
C57 C58 C53 120.5(2) . . ?
C57 C58 H58A 119.8 . . ?
C53 C58 H58A 119.8 . . ?
C60 C59 C64 119.23(19) . . ?
C60 C59 P3 118.97(16) . . ?
C64 C59 P3 121.77(16) . . ?
C59 C60 C61 120.1(2) . . ?
C59 C60 H60A 119.9 . . ?
C61 C60 H60A 119.9 . . ?
C62 C61 C60 120.3(2) . . ?
C62 C61 H61A 119.9 . . ?
C60 C61 H61A 119.9 . . ?
C61 C62 C63 120.0(2) . . ?
C61 C62 H62A 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C62 C63 C64 120.2(2) . . ?
C62 C63 H63A 119.9 . . ?
C64 C63 H63A 119.9 . . ?
C63 C64 C59 120.2(2) . . ?
C63 C64 H64A 119.9 . . ?
C59 C64 H64A 119.9 . . ?
C70 C65 C66 118.9(2) . . ?
C70 C65 P4 123.26(17) . . ?
C66 C65 P4 116.71(16) . . ?
C67 C66 C65 120.2(2) . . ?
C67 C66 H66A 119.9 . . ?
C65 C66 H66A 119.9 . . ?
C66 C67 C68 120.3(2) . . ?
C66 C67 H67A 119.9 . . ?
C68 C67 H67A 119.9 . . ?
C69 C68 C67 120.0(2) . . ?
C69 C68 H68A 120.0 . . ?
C67 C68 H68A 120.0 . . ?
C68 C69 C70 119.8(2) . . ?
C68 C69 H69A 120.1 . . ?
C70 C69 H69A 120.1 . . ?
C69 C70 C65 120.8(2) . . ?
C69 C70 H70A 119.6 . . ?
C65 C70 H70A 119.6 . . ?
C76 C71 C72 119.2(2) . . ?
C76 C71 P4 118.47(17) . . ?
C72 C71 P4 122.30(17) . . ?
C73 C72 C71 120.0(2) . . ?
C73 C72 H72A 120.0 . . ?
C71 C72 H72A 120.0 . . ?
C72 C73 C74 120.3(2) . . ?
C72 C73 H73A 119.8 . . ?
C74 C73 H73A 119.8 . . ?
C73 C74 C75 120.5(2) . . ?
C73 C74 H74A 119.8 . . ?
C75 C74 H74A 119.8 . . ?
C74 C75 C76 119.3(2) . . ?
C74 C75 H75A 120.3 . . ?
C76 C75 H75A 120.3 . . ?
C71 C76 C75 120.7(2) . . ?
C71 C76 H76A 119.7 . . ?
C75 C76 H76A 119.7 . . ?
C82 C77 C78 118.76(19) . . ?
C82 C77 P4 124.36(16) . . ?
C78 C77 P4 116.87(16) . . ?
C79 C78 C77 121.0(2) . . ?
C79 C78 H78A 119.5 . . ?
C77 C78 H78A 119.5 . . ?
C78 C79 C80 119.8(2) . . ?
C78 C79 H79A 120.1 . . ?
C80 C79 H79A 120.1 . . ?
C81 C80 C79 119.9(2) . . ?
C81 C80 H80A 120.0 . . ?
C79 C80 H80A 120.0 . . ?
C80 C81 C82 120.3(2) . . ?
C80 C81 H81A 119.9 . . ?
C82 C81 H81A 119.9 . . ?
C77 C82 C81 120.3(2) . . ?
C77 C82 H82A 119.8 . . ?
C81 C82 H82A 119.8 . . ?
C11 P1 C23 103.64(9) . . ?
C11 P1 C17 105.91(9) . . ?
C23 P1 C17 102.75(9) . . ?
C11 P1 Cu1 111.68(7) . . ?
C23 P1 Cu1 112.67(7) . . ?
C17 P1 Cu1 118.76(7) . . ?
C41 P2 C29 104.77(9) . . ?
C41 P2 C35 107.08(9) . . ?
C29 P2 C35 101.74(9) . . ?
C41 P2 Cu1 112.06(7) . . ?
C29 P2 Cu1 121.90(7) . . ?
C35 P2 Cu1 108.06(6) . . ?
C47 P3 C53 106.30(10) . . ?
C47 P3 C59 102.98(9) . . ?
C53 P3 C59 103.66(9) . . ?
C47 P3 Cu2 119.41(7) . . ?
C53 P3 Cu2 109.67(7) . . ?
C59 P3 Cu2 113.44(7) . . ?
C65 P4 C71 104.77(10) . . ?
C65 P4 C77 105.06(10) . . ?
C71 P4 C77 104.32(9) . . ?
C65 P4 Cu2 108.02(7) . . ?
C71 P4 Cu2 121.55(7) . . ?
C77 P4 Cu2 111.80(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Cu1 N1 C1 177.60(19) . . . . ?
P1 Cu1 N1 C1 -70.53(19) . . . . ?
P2 Cu1 N1 C1 60.09(19) . . . . ?
N5 Cu1 N1 C4 -0.70(13) . . . . ?
P1 Cu1 N1 C4 111.18(12) . . . . ?
P2 Cu1 N1 C4 -118.21(12) . . . . ?
N3 Cu2 N2 C4 7.70(13) . . . . ?
P4 Cu2 N2 C4 108.58(12) . . . . ?
P3 Cu2 N2 C4 -100.82(13) . . . . ?
N3 Cu2 N2 C3 168.84(18) . . . . ?
P4 Cu2 N2 C3 -90.28(18) . . . . ?
P3 Cu2 N2 C3 60.33(18) . . . . ?
N2 Cu2 N3 C5 -1.99(13) . . . . ?
P4 Cu2 N3 C5 -121.14(12) . . . . ?
P3 Cu2 N3 C5 95.25(13) . . . . ?
N2 Cu2 N3 N4 177.2(2) . . . . ?
P4 Cu2 N3 N4 58.0(2) . . . . ?
P3 Cu2 N3 N4 -85.6(2) . . . . ?
C5 N3 N4 C6 -0.4(2) . . . . ?
Cu2 N3 N4 C6 -179.61(19) . . . . ?
P1 Cu1 N5 C5 -107.96(12) . . . . ?
P2 Cu1 N5 C5 98.94(13) . . . . ?
N1 Cu1 N5 C5 5.18(13) . . . . ?
P1 Cu1 N5 C6 47.1(3) . . . . ?
P2 Cu1 N5 C6 -106.0(2) . . . . ?
N1 Cu1 N5 C6 160.2(3) . . . . ?
C4 N1 C1 C2 -1.6(3) . . . . ?
Cu1 N1 C1 C2 -179.76(15) . . . . ?
N1 C1 C2 C3 1.9(3) . . . . ?
C4 N2 C3 C2 -0.7(3) . . . . ?
Cu2 N2 C3 C2 -161.02(16) . . . . ?
C1 C2 C3 N2 -0.6(3) . . . . ?
C1 N1 C4 N2 0.1(3) . . . . ?
Cu1 N1 C4 N2 178.73(16) . . . . ?
C1 N1 C4 C5 177.53(17) . . . . ?
Cu1 N1 C4 C5 -3.8(2) . . . . ?
C3 N2 C4 N1 1.1(3) . . . . ?
Cu2 N2 C4 N1 165.62(16) . . . . ?
C3 N2 C4 C5 -176.40(17) . . . . ?
Cu2 N2 C4 C5 -11.9(2) . . . . ?
N4 N3 C5 N5 0.2(2) . . . . ?
Cu2 N3 C5 N5 179.70(13) . . . . ?
N4 N3 C5 C4 176.49(17) . . . . ?
Cu2 N3 C5 C4 -4.0(2) . . . . ?
C6 N5 C5 N3 0.1(2) . . . . ?
Cu1 N5 C5 N3 166.45(13) . . . . ?
C6 N5 C5 C4 -176.10(18) . . . . ?
Cu1 N5 C5 C4 -9.8(2) . . . . ?
N1 C4 C5 N3 -166.26(18) . . . . ?
N2 C4 C5 N3 11.5(3) . . . . ?
N1 C4 C5 N5 9.7(3) . . . . ?
N2 C4 C5 N5 -172.58(18) . . . . ?
N3 N4 C6 N5 0.6(2) . . . . ?
N3 N4 C6 C7 -178.37(18) . . . . ?
C5 N5 C6 N4 -0.4(2) . . . . ?
Cu1 N5 C6 N4 -156.70(19) . . . . ?
C5 N5 C6 C7 178.51(19) . . . . ?
Cu1 N5 C6 C7 22.2(4) . . . . ?
N4 C6 C7 F2 -78.8(3) . . . . ?
N5 C6 C7 F2 102.3(2) . . . . ?
N4 C6 C7 F1 159.6(2) . . . . ?
N5 C6 C7 F1 -19.2(3) . . . . ?
N4 C6 C7 F3 40.4(3) . . . . ?
N5 C6 C7 F3 -138.5(2) . . . . ?
C16 C11 C12 C13 1.3(3) . . . . ?
P1 C11 C12 C13 -177.47(19) . . . . ?
C11 C12 C13 C14 -1.5(4) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C12 C11 C16 C15 -0.1(3) . . . . ?
P1 C11 C16 C15 178.63(18) . . . . ?
C14 C15 C16 C11 -1.0(4) . . . . ?
C22 C17 C18 C19 -0.5(3) . . . . ?
P1 C17 C18 C19 -179.78(16) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C20 C21 C22 C17 0.8(3) . . . . ?
C18 C17 C22 C21 -0.2(3) . . . . ?
P1 C17 C22 C21 179.10(16) . . . . ?
C28 C23 C24 C25 0.3(3) . . . . ?
P1 C23 C24 C25 -178.37(16) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C26 C27 C28 C23 0.1(3) . . . . ?
C24 C23 C28 C27 -0.1(3) . . . . ?
P1 C23 C28 C27 178.61(15) . . . . ?
C34 C29 C30 C31 -0.8(3) . . . . ?
P2 C29 C30 C31 179.25(16) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C30 C29 C34 C33 1.0(3) . . . . ?
P2 C29 C34 C33 -179.02(17) . . . . ?
C32 C33 C34 C29 -0.6(3) . . . . ?
C40 C35 C36 C37 0.1(3) . . . . ?
P2 C35 C36 C37 173.59(15) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C36 C37 C38 C39 -0.2(3) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C39 C40 C35 0.6(3) . . . . ?
C36 C35 C40 C39 -0.5(3) . . . . ?
P2 C35 C40 C39 -174.56(17) . . . . ?
C46 C41 C42 C43 -0.3(3) . . . . ?
P2 C41 C42 C43 169.61(18) . . . . ?
C41 C42 C43 C44 1.0(4) . . . . ?
C42 C43 C44 C45 -0.4(4) . . . . ?
C43 C44 C45 C46 -0.8(3) . . . . ?
C44 C45 C46 C41 1.5(3) . . . . ?
C42 C41 C46 C45 -0.9(3) . . . . ?
P2 C41 C46 C45 -171.28(16) . . . . ?
C52 C47 C48 C49 0.4(3) . . . . ?
P3 C47 C48 C49 -176.01(18) . . . . ?
C47 C48 C49 C50 -1.4(4) . . . . ?
C48 C49 C50 C51 0.5(4) . . . . ?
C49 C50 C51 C52 1.4(4) . . . . ?
C50 C51 C52 C47 -2.4(3) . . . . ?
C48 C47 C52 C51 1.5(3) . . . . ?
P3 C47 C52 C51 177.56(16) . . . . ?
C58 C53 C54 C55 1.0(3) . . . . ?
P3 C53 C54 C55 171.44(16) . . . . ?
C53 C54 C55 C56 -1.2(3) . . . . ?
C54 C55 C56 C57 0.8(3) . . . . ?
C55 C56 C57 C58 -0.2(3) . . . . ?
C56 C57 C58 C53 0.0(3) . . . . ?
C54 C53 C58 C57 -0.4(3) . . . . ?
P3 C53 C58 C57 -171.39(16) . . . . ?
C64 C59 C60 C61 -1.0(3) . . . . ?
P3 C59 C60 C61 177.13(16) . . . . ?
C59 C60 C61 C62 0.9(3) . . . . ?
C60 C61 C62 C63 0.3(3) . . . . ?
C61 C62 C63 C64 -1.4(3) . . . . ?
C62 C63 C64 C59 1.2(3) . . . . ?
C60 C59 C64 C63 0.0(3) . . . . ?
P3 C59 C64 C63 -178.10(17) . . . . ?
C70 C65 C66 C67 1.0(3) . . . . ?
P4 C65 C66 C67 -167.11(19) . . . . ?
C65 C66 C67 C68 -0.5(4) . . . . ?
C66 C67 C68 C69 -0.6(4) . . . . ?
C67 C68 C69 C70 1.1(4) . . . . ?
C68 C69 C70 C65 -0.6(4) . . . . ?
C66 C65 C70 C69 -0.5(3) . . . . ?
P4 C65 C70 C69 166.85(18) . . . . ?
C76 C71 C72 C73 0.2(3) . . . . ?
P4 C71 C72 C73 -177.55(16) . . . . ?
C71 C72 C73 C74 -0.4(3) . . . . ?
C72 C73 C74 C75 0.3(3) . . . . ?
C73 C74 C75 C76 -0.1(3) . . . . ?
C72 C71 C76 C75 0.0(3) . . . . ?
P4 C71 C76 C75 177.87(18) . . . . ?
C74 C75 C76 C71 -0.1(3) . . . . ?
C82 C77 C78 C79 -0.3(3) . . . . ?
P4 C77 C78 C79 -179.00(17) . . . . ?
C77 C78 C79 C80 0.6(3) . . . . ?
C78 C79 C80 C81 -0.4(3) . . . . ?
C79 C80 C81 C82 0.0(4) . . . . ?
C78 C77 C82 C81 0.0(3) . . . . ?
P4 C77 C82 C81 178.53(17) . . . . ?
C80 C81 C82 C77 0.2(3) . . . . ?
C16 C11 P1 C23 -99.4(2) . . . . ?
C12 C11 P1 C23 79.34(18) . . . . ?
C16 C11 P1 C17 8.4(2) . . . . ?
C12 C11 P1 C17 -172.89(17) . . . . ?
C16 C11 P1 Cu1 139.07(17) . . . . ?
C12 C11 P1 Cu1 -42.22(18) . . . . ?
C24 C23 P1 C11 13.2(2) . . . . ?
C28 C23 P1 C11 -165.47(15) . . . . ?
C24 C23 P1 C17 -96.93(18) . . . . ?
C28 C23 P1 C17 84.40(16) . . . . ?
C24 C23 P1 Cu1 134.09(16) . . . . ?
C28 C23 P1 Cu1 -44.58(17) . . . . ?
C22 C17 P1 C11 108.25(17) . . . . ?
C18 C17 P1 C11 -72.51(18) . . . . ?
C22 C17 P1 C23 -143.33(16) . . . . ?
C18 C17 P1 C23 35.91(19) . . . . ?
C22 C17 P1 Cu1 -18.24(19) . . . . ?
C18 C17 P1 Cu1 161.00(14) . . . . ?
N5 Cu1 P1 C11 -96.07(9) . . . . ?
P2 Cu1 P1 C11 55.99(8) . . . . ?
N1 Cu1 P1 C11 173.80(8) . . . . ?
N5 Cu1 P1 C23 147.75(8) . . . . ?
P2 Cu1 P1 C23 -60.19(7) . . . . ?
N1 Cu1 P1 C23 57.62(9) . . . . ?
N5 Cu1 P1 C17 27.62(9) . . . . ?
P2 Cu1 P1 C17 179.68(7) . . . . ?
N1 Cu1 P1 C17 -62.51(9) . . . . ?
C42 C41 P2 C29 15.5(2) . . . . ?
C46 C41 P2 C29 -174.45(16) . . . . ?
C42 C41 P2 C35 123.06(18) . . . . ?
C46 C41 P2 C35 -66.93(17) . . . . ?
C42 C41 P2 Cu1 -118.61(17) . . . . ?
C46 C41 P2 Cu1 51.41(17) . . . . ?
C34 C29 P2 C41 -121.33(17) . . . . ?
C30 C29 P2 C41 58.67(19) . . . . ?
C34 C29 P2 C35 127.26(17) . . . . ?
C30 C29 P2 C35 -52.75(19) . . . . ?
C34 C29 P2 Cu1 7.11(19) . . . . ?
C30 C29 P2 Cu1 -172.90(14) . . . . ?
C36 C35 P2 C41 12.9(2) . . . . ?
C40 C35 P2 C41 -173.48(16) . . . . ?
C36 C35 P2 C29 122.51(18) . . . . ?
C40 C35 P2 C29 -63.83(17) . . . . ?
C36 C35 P2 Cu1 -108.04(17) . . . . ?
C40 C35 P2 Cu1 65.62(16) . . . . ?
N5 Cu1 P2 C41 177.34(9) . . . . ?
P1 Cu1 P2 C41 26.47(8) . . . . ?
N1 Cu1 P2 C41 -99.50(8) . . . . ?
N5 Cu1 P2 C29 52.15(10) . . . . ?
P1 Cu1 P2 C29 -98.72(8) . . . . ?
N1 Cu1 P2 C29 135.31(9) . . . . ?
N5 Cu1 P2 C35 -64.91(9) . . . . ?
P1 Cu1 P2 C35 144.22(7) . . . . ?
N1 Cu1 P2 C35 18.24(8) . . . . ?
C48 C47 P3 C53 -153.93(16) . . . . ?
C52 C47 P3 C53 29.9(2) . . . . ?
C48 C47 P3 C59 97.41(17) . . . . ?
C52 C47 P3 C59 -78.75(19) . . . . ?
C48 C47 P3 Cu2 -29.36(19) . . . . ?
C52 C47 P3 Cu2 154.49(16) . . . . ?
C54 C53 P3 C47 34.56(19) . . . . ?
C58 C53 P3 C47 -154.83(15) . . . . ?
C54 C53 P3 C59 142.73(17) . . . . ?
C58 C53 P3 C59 -46.65(18) . . . . ?
C54 C53 P3 Cu2 -95.83(16) . . . . ?
C58 C53 P3 Cu2 74.79(16) . . . . ?
C60 C59 P3 C47 -113.40(17) . . . . ?
C64 C59 P3 C47 64.69(19) . . . . ?
C60 C59 P3 C53 135.96(16) . . . . ?
C64 C59 P3 C53 -45.95(19) . . . . ?
C60 C59 P3 Cu2 17.08(18) . . . . ?
C64 C59 P3 Cu2 -164.83(15) . . . . ?
N3 Cu2 P3 C47 157.41(9) . . . . ?
N2 Cu2 P3 C47 -118.45(9) . . . . ?
P4 Cu2 P3 C47 27.30(8) . . . . ?
N3 Cu2 P3 C53 -79.65(9) . . . . ?
N2 Cu2 P3 C53 4.48(9) . . . . ?
P4 Cu2 P3 C53 150.24(7) . . . . ?
N3 Cu2 P3 C59 35.71(9) . . . . ?
N2 Cu2 P3 C59 119.84(8) . . . . ?
P4 Cu2 P3 C59 -94.40(8) . . . . ?
C70 C65 P4 C71 17.5(2) . . . . ?
C66 C65 P4 C71 -174.91(17) . . . . ?
C70 C65 P4 C77 127.12(18) . . . . ?
C66 C65 P4 C77 -65.29(18) . . . . ?
C70 C65 P4 Cu2 -113.40(17) . . . . ?
C66 C65 P4 Cu2 54.19(18) . . . . ?
C76 C71 P4 C65 -117.83(17) . . . . ?
C72 C71 P4 C65 59.95(19) . . . . ?
C76 C71 P4 C77 132.01(17) . . . . ?
C72 C71 P4 C77 -50.21(19) . . . . ?
C76 C71 P4 Cu2 4.67(19) . . . . ?
C72 C71 P4 Cu2 -177.54(14) . . . . ?
C82 C77 P4 C65 -17.5(2) . . . . ?
C78 C77 P4 C65 161.03(16) . . . . ?
C82 C77 P4 C71 92.40(19) . . . . ?
C78 C77 P4 C71 -89.03(17) . . . . ?
C82 C77 P4 Cu2 -134.47(17) . . . . ?
C78 C77 P4 Cu2 44.10(17) . . . . ?
N3 Cu2 P4 C65 -96.15(9) . . . . ?
N2 Cu2 P4 C65 176.02(9) . . . . ?
P3 Cu2 P4 C65 35.96(8) . . . . ?
N3 Cu2 P4 C71 142.90(9) . . . . ?
N2 Cu2 P4 C71 55.06(9) . . . . ?
P3 Cu2 P4 C71 -84.99(8) . . . . ?
N3 Cu2 P4 C77 18.97(9) . . . . ?
N2 Cu2 P4 C77 -68.86(9) . . . . ?
P3 Cu2 P4 C77 151.08(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.068
#===END
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1564703'
_audit_update_record             
;
2017-08-29 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H49 Cu F6 N5 O P3'
_chemical_formula_weight         982.37

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.8794(6)
_cell_length_b                   12.0238(7)
_cell_length_c                   18.0436(10)
_cell_angle_alpha                74.0830(10)
_cell_angle_beta                 85.8980(10)
_cell_angle_gamma                76.8040(10)
_cell_volume                     2412.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.9485
_cell_measurement_theta_max      26.6475

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8464
_exptl_absorpt_correction_T_max  0.8713
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(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  'D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42612
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.46
_reflns_number_total             11002
_reflns_number_gt                7005
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0780P)²+1.3429P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11002
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_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 0.79823(3) 0.26224(3) 0.25540(2) 0.04244(13) Uani 1 1 d . . .
P1 P 0.91880(7) 0.34412(8) 0.30503(5) 0.0473(2) Uani 1 1 d . . .
P2 P 0.77684(6) 0.28100(7) 0.12865(4) 0.03884(19) Uani 1 1 d . . .
N1 N 0.8661(2) 0.0708(2) 0.30622(14) 0.0456(6) Uani 1 1 d . . .
N2 N 0.6649(2) 0.2167(2) 0.33513(13) 0.0401(6) Uani 1 1 d . . .
N3 N 0.8158(2) -0.0913(2) 0.40169(16) 0.0564(7) Uani 1 1 d . . .
N4 N 0.6203(2) 0.0739(2) 0.43411(16) 0.0505(7) Uani 1 1 d . . .
N5 N 0.5410(2) 0.1769(2) 0.42624(16) 0.0543(7) Uani 1 1 d . . .
H5A H 0.4811 0.1865 0.4555 0.065 Uiso 1 1 d R . .
C1 C 0.9621(3) -0.0022(3) 0.2904(2) 0.0575(9) Uani 1 1 d . . .
H1A H 1.0125 0.0278 0.2524 0.069 Uiso 1 1 calc R . .
C2 C 0.9881(3) -0.1200(3) 0.3287(2) 0.0687(11) Uani 1 1 d . . .
H2A H 1.0550 -0.1702 0.3172 0.082 Uiso 1 1 calc R . .
C3 C 0.9127(3) -0.1611(3) 0.3841(2) 0.0702(11) Uani 1 1 d . . .
H3B H 0.9292 -0.2409 0.4108 0.084 Uiso 1 1 calc R . .
C4 C 0.7970(3) 0.0216(3) 0.36137(16) 0.0410(7) Uani 1 1 d . . .
C5 C 0.6928(3) 0.1027(3) 0.37775(17) 0.0409(7) Uani 1 1 d . . .
C6 C 0.5680(3) 0.2620(3) 0.36701(18) 0.0465(7) Uani 1 1 d . A .
C7 C 0.4960(3) 0.3854(3) 0.3414(2) 0.0614(10) Uani 1 1 d . . .
C8 C 0.5802(10) 0.4709(8) 0.3255(8) 0.093(4) Uani 0.50 1 d P A 1
H8A H 0.6385 0.4497 0.2891 0.139 Uiso 0.50 1 calc PR A 1
H8B H 0.6163 0.4653 0.3728 0.139 Uiso 0.50 1 calc PR A 1
H8C H 0.5381 0.5507 0.3048 0.139 Uiso 0.50 1 calc PR A 1
C8' C 0.5013(11) 0.4452(9) 0.4078(8) 0.103(4) Uani 0.50 1 d P A 2
H1 H 0.4756 0.3981 0.4553 0.155 Uiso 0.50 1 calc PR A 2
H2 H 0.4521 0.5230 0.3956 0.155 Uiso 0.50 1 calc PR A 2
H3 H 0.5794 0.4509 0.4133 0.155 Uiso 0.50 1 calc PR A 2
C9 C 0.4022(18) 0.4108(12) 0.3944(10) 0.192(11) Uani 0.50 1 d P A 1
H9A H 0.3621 0.3470 0.4082 0.288 Uiso 0.50 1 calc PR A 1
H9B H 0.3494 0.4831 0.3702 0.288 Uiso 0.50 1 calc PR A 1
H9C H 0.4328 0.4191 0.4399 0.288 Uiso 0.50 1 calc PR A 1
C9' C 0.3686(8) 0.3829(9) 0.3378(8) 0.085(3) Uani 0.50 1 d P A 2
H4 H 0.3590 0.3424 0.3004 0.128 Uiso 0.50 1 calc PR A 2
H5 H 0.3234 0.4625 0.3233 0.128 Uiso 0.50 1 calc PR A 2
H6 H 0.3433 0.3420 0.3875 0.128 Uiso 0.50 1 calc PR A 2
C10 C 0.4472(9) 0.3918(8) 0.2612(6) 0.095(3) Uani 0.50 1 d P A 1
H10A H 0.5102 0.3699 0.2279 0.143 Uiso 0.50 1 calc PR A 1
H10B H 0.4057 0.4711 0.2382 0.143 Uiso 0.50 1 calc PR A 1
H10C H 0.3961 0.3382 0.2684 0.143 Uiso 0.50 1 calc PR A 1
C10' C 0.5389(11) 0.4539(9) 0.2697(9) 0.135(6) Uani 0.50 1 d P A 2
H10D H 0.5345 0.4174 0.2292 0.202 Uiso 0.50 1 calc PR A 2
H10E H 0.6178 0.4563 0.2760 0.202 Uiso 0.50 1 calc PR A 2
H10F H 0.4926 0.5331 0.2567 0.202 Uiso 0.50 1 calc PR A 2
C11 C 0.9418(3) 0.4891(3) 0.25185(19) 0.0579(9) Uani 1 1 d . . .
C12 C 0.8498(5) 0.5725(4) 0.2175(3) 0.0926(15) Uani 1 1 d . . .
H12A H 0.7777 0.5533 0.2209 0.111 Uiso 1 1 calc R . .
C13 C 0.8610(6) 0.6871(5) 0.1771(3) 0.120(2) Uani 1 1 d . . .
H13A H 0.7971 0.7445 0.1551 0.144 Uiso 1 1 calc R . .
C14 C 0.9674(8) 0.7119(6) 0.1711(4) 0.125(2) Uani 1 1 d . . .
H14A H 0.9765 0.7873 0.1443 0.150 Uiso 1 1 calc R . .
C15 C 1.0599(7) 0.6297(7) 0.2030(5) 0.140(3) Uani 1 1 d . . .
H15A H 1.1326 0.6478 0.1975 0.168 Uiso 1 1 calc R . .
C16 C 1.0470(4) 0.5190(5) 0.2438(3) 0.1004(16) Uani 1 1 d . . .
H16A H 1.1114 0.4630 0.2665 0.121 Uiso 1 1 calc R . .
C17 C 1.0639(3) 0.2502(3) 0.31603(19) 0.0525(8) Uani 1 1 d . . .
C18 C 1.1180(3) 0.1965(4) 0.3855(2) 0.0687(10) Uani 1 1 d . . .
H18A H 1.0820 0.2113 0.4304 0.082 Uiso 1 1 calc R . .
C19 C 1.2251(4) 0.1211(4) 0.3896(3) 0.0906(14) Uani 1 1 d . . .
H19A H 1.2605 0.0849 0.4372 0.109 Uiso 1 1 calc R . .
C20 C 1.2793(4) 0.0993(4) 0.3244(3) 0.0870(13) Uani 1 1 d . . .
H20A H 1.3519 0.0487 0.3274 0.104 Uiso 1 1 calc R . .
C21 C 1.2279(4) 0.1508(4) 0.2554(3) 0.0851(13) Uani 1 1 d . . .
H21A H 1.2652 0.1363 0.2108 0.102 Uiso 1 1 calc R . .
C22 C 1.1202(3) 0.2248(4) 0.2510(2) 0.0714(11) Uani 1 1 d . . .
H22A H 1.0846 0.2584 0.2034 0.086 Uiso 1 1 calc R . .
C23 C 0.8792(3) 0.3601(4) 0.40204(19) 0.0583(9) Uani 1 1 d . . .
C24 C 0.8395(4) 0.2696(5) 0.4541(2) 0.0871(14) Uani 1 1 d . . .
H24A H 0.8355 0.2023 0.4394 0.104 Uiso 1 1 calc R . .
C25 C 0.8056(4) 0.2774(7) 0.5277(3) 0.109(2) Uani 1 1 d . . .
H25A H 0.7796 0.2155 0.5624 0.131 Uiso 1 1 calc R . .
C26 C 0.8104(6) 0.3764(7) 0.5489(3) 0.134(3) Uani 1 1 d . . .
H26A H 0.7863 0.3830 0.5980 0.160 Uiso 1 1 calc R . .
C27 C 0.8499(7) 0.4642(6) 0.4991(3) 0.153(3) Uani 1 1 d . . .
H27A H 0.8547 0.5309 0.5143 0.184 Uiso 1 1 calc R . .
C28 C 0.8839(5) 0.4569(4) 0.4250(3) 0.1026(18) Uani 1 1 d . . .
H28A H 0.9100 0.5193 0.3908 0.123 Uiso 1 1 calc R . .
C29 C 0.9200(3) 0.2436(3) 0.08635(16) 0.0429(7) Uani 1 1 d . . .
C30 C 0.9739(3) 0.1286(3) 0.0872(2) 0.0605(9) Uani 1 1 d . . .
H30A H 0.9335 0.0685 0.1046 0.073 Uiso 1 1 calc R . .
C31 C 1.0870(4) 0.1019(4) 0.0625(3) 0.0779(12) Uani 1 1 d . . .
H31A H 1.1224 0.0241 0.0632 0.093 Uiso 1 1 calc R . .
C32 C 1.1468(4) 0.1897(5) 0.0370(2) 0.0813(13) Uani 1 1 d . . .
H32A H 1.2231 0.1716 0.0205 0.098 Uiso 1 1 calc R . .
C33 C 1.0955(3) 0.3038(4) 0.0355(2) 0.0764(12) Uani 1 1 d . . .
H33A H 1.1364 0.3634 0.0175 0.092 Uiso 1 1 calc R . .
C34 C 0.9831(3) 0.3306(3) 0.0606(2) 0.0590(9) Uani 1 1 d . . .
H34A H 0.9489 0.4085 0.0602 0.071 Uiso 1 1 calc R . .
C35 C 0.6998(3) 0.1747(3) 0.11241(17) 0.0435(7) Uani 1 1 d . . .
C36 C 0.6319(3) 0.1237(3) 0.17140(19) 0.0558(9) Uani 1 1 d . . .
H36A H 0.6278 0.1429 0.2182 0.067 Uiso 1 1 calc R . .
C37 C 0.5701(3) 0.0446(4) 0.1617(2) 0.0708(11) Uani 1 1 d . . .
H37A H 0.5236 0.0120 0.2016 0.085 Uiso 1 1 calc R . .
C38 C 0.5771(4) 0.0139(4) 0.0935(3) 0.0738(11) Uani 1 1 d . . .
H38A H 0.5369 -0.0409 0.0874 0.089 Uiso 1 1 calc R . .
C39 C 0.6435(4) 0.0643(4) 0.0344(3) 0.0751(12) Uani 1 1 d . . .
H39A H 0.6478 0.0441 -0.0122 0.090 Uiso 1 1 calc R . .
C40 C 0.7039(3) 0.1446(4) 0.0433(2) 0.0649(10) Uani 1 1 d . . .
H40A H 0.7481 0.1791 0.0026 0.078 Uiso 1 1 calc R . .
C41 C 0.7110(3) 0.4212(3) 0.06128(19) 0.0465(7) Uani 1 1 d . . .
C42 C 0.7219(4) 0.4388(4) -0.0171(2) 0.0834(13) Uani 1 1 d . . .
H42A H 0.7658 0.3792 -0.0374 0.100 Uiso 1 1 calc R . .
C43 C 0.6672(5) 0.5457(5) -0.0663(3) 0.1057(18) Uani 1 1 d . . .
H43A H 0.6750 0.5575 -0.1194 0.127 Uiso 1 1 calc R . .
C44 C 0.6028(4) 0.6326(5) -0.0373(4) 0.0970(17) Uani 1 1 d . . .
H44A H 0.5650 0.7032 -0.0704 0.116 Uiso 1 1 calc R . .
C45 C 0.5937(5) 0.6174(4) 0.0378(4) 0.1054(18) Uani 1 1 d . . .
H45A H 0.5505 0.6779 0.0575 0.127 Uiso 1 1 calc R . .
C46 C 0.6479(4) 0.5116(3) 0.0876(3) 0.0781(12) Uani 1 1 d . . .
H46A H 0.6408 0.5027 0.1405 0.094 Uiso 1 1 calc R . .
P3 P 0.31924(9) 0.80757(9) 0.21090(6) 0.0632(3) Uani 1 1 d . . .
F1 F 0.3389(3) 0.9298(3) 0.15814(19) 0.1172(10) Uani 1 1 d . . .
F2 F 0.2872(5) 0.7726(5) 0.1429(2) 0.198(2) Uani 1 1 d . . .
F3 F 0.2979(4) 0.6901(3) 0.2654(2) 0.1516(15) Uani 1 1 d . . .
F4 F 0.3528(6) 0.8448(5) 0.2787(3) 0.236(3) Uani 1 1 d . . .
F5 F 0.1951(3) 0.8655(3) 0.2211(3) 0.199(2) Uani 1 1 d . . .
F6 F 0.4476(3) 0.7533(4) 0.1986(3) 0.192(2) Uani 1 1 d . . .
O1 O 0.3766(3) 0.2028(3) 0.53739(16) 0.0764(8) Uani 1 1 d . . .
C47 C 0.3528(6) 0.2528(7) 0.6591(4) 0.150(3) Uani 1 1 d . . .
H47A H 0.3965 0.2534 0.7016 0.224 Uiso 1 1 calc R . .
H47B H 0.2946 0.2079 0.6778 0.224 Uiso 1 1 calc R . .
H47C H 0.3166 0.3327 0.6328 0.224 Uiso 1 1 calc R . .
C48 C 0.4286(5) 0.1999(6) 0.6066(3) 0.1064(17) Uani 1 1 d . . .
H48A H 0.4923 0.2401 0.5932 0.128 Uiso 1 1 calc R . .
H48B H 0.4608 0.1179 0.6330 0.128 Uiso 1 1 calc R . .
H1B H 0.320(5) 0.158(5) 0.548(3) 0.13(2) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.125(2) . ?
Cu1 N1 2.211(2) . ?
Cu1 P2 2.2628(8) . ?
Cu1 P1 2.2657(9) . ?
P1 C11 1.815(4) . ?
P1 C17 1.823(4) . ?
P1 C23 1.829(3) . ?
P2 C29 1.825(3) . ?
P2 C35 1.826(3) . ?
P2 C41 1.828(3) . ?
N1 C1 1.337(4) . ?
N1 C4 1.340(4) . ?
N2 C6 1.320(4) . ?
N2 C5 1.353(4) . ?
N3 C4 1.329(4) . ?
N3 C3 1.335(4) . ?
N4 C5 1.309(4) . ?
N4 N5 1.353(4) . ?
N5 C6 1.339(4) . ?
N5 H5A 0.8601 . ?
C1 C2 1.368(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.360(5) . ?
C2 H2A 0.9300 . ?
C3 H3B 0.9300 . ?
C4 C5 1.458(4) . ?
C6 C7 1.500(4) . ?
C7 C9 1.449(12) . ?
C7 C10' 1.458(11) . ?
C7 C9' 1.527(10) . ?
C7 C8 1.552(11) . ?
C7 C8' 1.568(11) . ?
C7 C10 1.574(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8' H1 0.9600 . ?
C8' H2 0.9600 . ?
C8' H3 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9' H4 0.9600 . ?
C9' H5 0.9600 . ?
C9' H6 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11 C12 1.356(6) . ?
C11 C16 1.365(5) . ?
C12 C13 1.402(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.354(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.341(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.370(8) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.373(5) . ?
C17 C22 1.382(5) . ?
C18 C19 1.377(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.361(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.350(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.375(6) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C28 1.352(6) . ?
C23 C24 1.377(6) . ?
C24 C25 1.382(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.360(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.336(10) . ?
C26 H26A 0.9300 . ?
C27 C28 1.389(7) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.381(5) . ?
C29 C34 1.383(4) . ?
C30 C31 1.379(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.365(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.361(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.375(5) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.379(4) . ?
C35 C40 1.384(5) . ?
C36 C37 1.379(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.372(5) . ?
C37 H37A 0.9300 . ?
C38 C39 1.367(6) . ?
C38 H38A 0.9300 . ?
C39 C40 1.377(5) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C46 1.352(5) . ?
C41 C42 1.373(5) . ?
C42 C43 1.392(6) . ?
C42 H42A 0.9300 . ?
C43 C44 1.353(7) . ?
C43 H43A 0.9300 . ?
C44 C45 1.315(8) . ?
C44 H44A 0.9300 . ?
C45 C46 1.386(6) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
P3 F2 1.499(4) . ?
P3 F5 1.503(3) . ?
P3 F4 1.519(4) . ?
P3 F6 1.542(4) . ?
P3 F3 1.547(3) . ?
P3 F1 1.574(3) . ?
O1 C48 1.421(6) . ?
O1 H1B 0.93(6) . ?
C47 C48 1.435(7) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 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
N2 Cu1 N1 78.12(9) . . ?
N2 Cu1 P2 119.89(7) . . ?
N1 Cu1 P2 105.00(7) . . ?
N2 Cu1 P1 111.36(7) . . ?
N1 Cu1 P1 101.91(7) . . ?
P2 Cu1 P1 125.62(3) . . ?
C11 P1 C17 103.91(17) . . ?
C11 P1 C23 103.87(17) . . ?
C17 P1 C23 103.97(15) . . ?
C11 P1 Cu1 118.56(12) . . ?
C17 P1 Cu1 110.70(11) . . ?
C23 P1 Cu1 114.35(12) . . ?
C29 P2 C35 104.64(14) . . ?
C29 P2 C41 102.72(14) . . ?
C35 P2 C41 104.21(14) . . ?
C29 P2 Cu1 108.30(10) . . ?
C35 P2 Cu1 112.48(10) . . ?
C41 P2 Cu1 122.76(11) . . ?
C1 N1 C4 116.0(3) . . ?
C1 N1 Cu1 130.9(2) . . ?
C4 N1 Cu1 113.09(19) . . ?
C6 N2 C5 104.1(2) . . ?
C6 N2 Cu1 143.2(2) . . ?
C5 N2 Cu1 111.99(18) . . ?
C4 N3 C3 115.8(3) . . ?
C5 N4 N5 102.0(2) . . ?
C6 N5 N4 111.1(2) . . ?
C6 N5 H5A 124.4 . . ?
N4 N5 H5A 124.4 . . ?
N1 C1 C2 121.8(3) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 H2A 121.2 . . ?
C1 C2 H2A 121.2 . . ?
N3 C3 C2 122.5(3) . . ?
N3 C3 H3B 118.8 . . ?
C2 C3 H3B 118.8 . . ?
N3 C4 N1 126.3(3) . . ?
N3 C4 C5 118.6(3) . . ?
N1 C4 C5 115.2(3) . . ?
N4 C5 N2 114.6(3) . . ?
N4 C5 C4 124.2(3) . . ?
N2 C5 C4 121.3(3) . . ?
N2 C6 N5 108.3(3) . . ?
N2 C6 C7 127.2(3) . . ?
N5 C6 C7 124.5(3) . . ?
C9 C7 C10' 134.6(7) . . ?
C9 C7 C6 113.2(5) . . ?
C10' C7 C6 112.2(5) . . ?
C9 C7 C9' 50.6(10) . . ?
C10' C7 C9' 112.9(8) . . ?
C6 C7 C9' 110.5(5) . . ?
C9 C7 C8 114.5(11) . . ?
C10' C7 C8 48.4(7) . . ?
C6 C7 C8 106.9(5) . . ?
C9' C7 C8 142.5(6) . . ?
C9 C7 C8' 54.7(10) . . ?
C10' C7 C8' 109.9(9) . . ?
C6 C7 C8' 106.3(5) . . ?
C9' C7 C8' 104.4(7) . . ?
C8 C7 C8' 65.7(7) . . ?
C9 C7 C10 110.5(12) . . ?
C10' C7 C10 58.8(8) . . ?
C6 C7 C10 104.1(4) . . ?
C9' C7 C10 62.3(6) . . ?
C8 C7 C10 106.9(6) . . ?
C8' C7 C10 149.5(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8' H1 109.5 . . ?
C7 C8' H2 109.5 . . ?
H1 C8' H2 109.5 . . ?
C7 C8' H3 109.5 . . ?
H1 C8' H3 109.5 . . ?
H2 C8' H3 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9' H4 109.5 . . ?
C7 C9' H5 109.5 . . ?
H4 C9' H5 109.5 . . ?
C7 C9' H6 109.5 . . ?
H4 C9' H6 109.5 . . ?
H5 C9' H6 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
C7 C10' H10D 109.5 . . ?
C7 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C12 C11 C16 117.8(4) . . ?
C12 C11 P1 118.5(3) . . ?
C16 C11 P1 123.7(4) . . ?
C11 C12 C13 121.4(5) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C14 C13 C12 118.2(6) . . ?
C14 C13 H13A 120.9 . . ?
C12 C13 H13A 120.9 . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C11 C16 C15 121.5(6) . . ?
C11 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C18 C17 C22 117.6(3) . . ?
C18 C17 P1 124.2(3) . . ?
C22 C17 P1 118.0(3) . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C17 121.3(4) . . ?
C21 C22 H22A 119.4 . . ?
C17 C22 H22A 119.4 . . ?
C28 C23 C24 118.1(4) . . ?
C28 C23 P1 123.7(3) . . ?
C24 C23 P1 118.2(3) . . ?
C23 C24 C25 121.0(5) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C26 C25 C24 119.5(6) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 120.7(6) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C23 C28 C27 120.7(5) . . ?
C23 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C30 C29 C34 118.0(3) . . ?
C30 C29 P2 122.5(2) . . ?
C34 C29 P2 119.1(3) . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 119.9(4) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C33 C34 C29 121.0(4) . . ?
C33 C34 H34A 119.5 . . ?
C29 C34 H34A 119.5 . . ?
C36 C35 C40 118.3(3) . . ?
C36 C35 P2 118.3(2) . . ?
C40 C35 P2 123.3(2) . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C38 C39 C40 120.3(4) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C39 C40 C35 120.7(3) . . ?
C39 C40 H40A 119.6 . . ?
C35 C40 H40A 119.6 . . ?
C46 C41 C42 117.5(3) . . ?
C46 C41 P2 120.5(3) . . ?
C42 C41 P2 122.0(3) . . ?
C41 C42 C43 120.1(5) . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43A 119.9 . . ?
C42 C43 H43A 119.9 . . ?
C45 C44 C43 120.1(5) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 120.4(5) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C41 C46 C45 121.7(5) . . ?
C41 C46 H46A 119.2 . . ?
C45 C46 H46A 119.2 . . ?
F2 P3 F5 90.2(3) . . ?
F2 P3 F4 178.9(3) . . ?
F5 P3 F4 90.1(4) . . ?
F2 P3 F6 90.2(3) . . ?
F5 P3 F6 177.6(2) . . ?
F4 P3 F6 89.5(3) . . ?
F2 P3 F3 90.3(2) . . ?
F5 P3 F3 89.6(2) . . ?
F4 P3 F3 90.8(3) . . ?
F6 P3 F3 92.8(2) . . ?
F2 P3 F1 91.7(2) . . ?
F5 P3 F1 89.00(18) . . ?
F4 P3 F1 87.3(3) . . ?
F6 P3 F1 88.6(2) . . ?
F3 P3 F1 177.6(2) . . ?
C48 O1 H1B 110(3) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O1 C48 C47 115.3(5) . . ?
O1 C48 H48A 108.5 . . ?
C47 C48 H48A 108.5 . . ?
O1 C48 H48B 108.5 . . ?
C47 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 P1 C11 -124.56(16) . . . . ?
N1 Cu1 P1 C11 153.68(15) . . . . ?
P2 Cu1 P1 C11 35.23(15) . . . . ?
N2 Cu1 P1 C17 115.55(14) . . . . ?
N1 Cu1 P1 C17 33.79(14) . . . . ?
P2 Cu1 P1 C17 -84.66(12) . . . . ?
N2 Cu1 P1 C23 -1.47(15) . . . . ?
N1 Cu1 P1 C23 -83.23(15) . . . . ?
P2 Cu1 P1 C23 158.32(13) . . . . ?
N2 Cu1 P2 C29 -150.93(13) . . . . ?
N1 Cu1 P2 C29 -66.20(13) . . . . ?
P1 Cu1 P2 C29 50.85(12) . . . . ?
N2 Cu1 P2 C35 -35.78(13) . . . . ?
N1 Cu1 P2 C35 48.95(13) . . . . ?
P1 Cu1 P2 C35 166.00(11) . . . . ?
N2 Cu1 P2 C41 89.82(14) . . . . ?
N1 Cu1 P2 C41 174.55(13) . . . . ?
P1 Cu1 P2 C41 -68.40(12) . . . . ?
N2 Cu1 N1 C1 177.0(3) . . . . ?
P2 Cu1 N1 C1 59.0(3) . . . . ?
P1 Cu1 N1 C1 -73.3(3) . . . . ?
N2 Cu1 N1 C4 -2.1(2) . . . . ?
P2 Cu1 N1 C4 -120.1(2) . . . . ?
P1 Cu1 N1 C4 107.6(2) . . . . ?
N1 Cu1 N2 C6 172.1(4) . . . . ?
P2 Cu1 N2 C6 -87.3(4) . . . . ?
P1 Cu1 N2 C6 73.8(4) . . . . ?
N1 Cu1 N2 C5 4.57(19) . . . . ?
P2 Cu1 N2 C5 105.18(19) . . . . ?
P1 Cu1 N2 C5 -93.72(19) . . . . ?
C5 N4 N5 C6 -0.1(4) . . . . ?
C4 N1 C1 C2 -0.3(5) . . . . ?
Cu1 N1 C1 C2 -179.4(3) . . . . ?
N1 C1 C2 C3 -0.2(6) . . . . ?
C4 N3 C3 C2 0.2(6) . . . . ?
C1 C2 C3 N3 0.2(7) . . . . ?
C3 N3 C4 N1 -0.7(5) . . . . ?
C3 N3 C4 C5 -179.9(3) . . . . ?
C1 N1 C4 N3 0.7(5) . . . . ?
Cu1 N1 C4 N3 180.0(3) . . . . ?
C1 N1 C4 C5 -180.0(3) . . . . ?
Cu1 N1 C4 C5 -0.7(3) . . . . ?
N5 N4 C5 N2 0.2(4) . . . . ?
N5 N4 C5 C4 179.1(3) . . . . ?
C6 N2 C5 N4 -0.3(4) . . . . ?
Cu1 N2 C5 N4 172.0(2) . . . . ?
C6 N2 C5 C4 -179.2(3) . . . . ?
Cu1 N2 C5 C4 -6.9(3) . . . . ?
N3 C4 C5 N4 5.8(5) . . . . ?
N1 C4 C5 N4 -173.6(3) . . . . ?
N3 C4 C5 N2 -175.4(3) . . . . ?
N1 C4 C5 N2 5.2(4) . . . . ?
C5 N2 C6 N5 0.2(3) . . . . ?
Cu1 N2 C6 N5 -167.9(3) . . . . ?
C5 N2 C6 C7 -177.9(3) . . . . ?
Cu1 N2 C6 C7 14.1(6) . . . . ?
N4 N5 C6 N2 0.0(4) . . . . ?
N4 N5 C6 C7 178.1(3) . . . . ?
N2 C6 C7 C9 -173.1(13) . . . . ?
N5 C6 C7 C9 9.1(14) . . . . ?
N2 C6 C7 C10' 5.2(10) . . . . ?
N5 C6 C7 C10' -172.6(9) . . . . ?
N2 C6 C7 C9' 132.1(6) . . . . ?
N5 C6 C7 C9' -45.6(7) . . . . ?
N2 C6 C7 C8 -46.1(7) . . . . ?
N5 C6 C7 C8 136.1(6) . . . . ?
N2 C6 C7 C8' -115.1(7) . . . . ?
N5 C6 C7 C8' 67.2(7) . . . . ?
N2 C6 C7 C10 66.8(6) . . . . ?
N5 C6 C7 C10 -110.9(6) . . . . ?
C17 P1 C11 C12 163.8(3) . . . . ?
C23 P1 C11 C12 -87.7(4) . . . . ?
Cu1 P1 C11 C12 40.4(4) . . . . ?
C17 P1 C11 C16 -15.7(4) . . . . ?
C23 P1 C11 C16 92.8(4) . . . . ?
Cu1 P1 C11 C16 -139.0(3) . . . . ?
C16 C11 C12 C13 -2.1(7) . . . . ?
P1 C11 C12 C13 178.5(4) . . . . ?
C11 C12 C13 C14 1.9(9) . . . . ?
C12 C13 C14 C15 -0.2(11) . . . . ?
C13 C14 C15 C16 -1.2(12) . . . . ?
C12 C11 C16 C15 0.5(8) . . . . ?
P1 C11 C16 C15 180.0(5) . . . . ?
C14 C15 C16 C11 1.1(11) . . . . ?
C11 P1 C17 C18 115.2(3) . . . . ?
C23 P1 C17 C18 6.7(4) . . . . ?
Cu1 P1 C17 C18 -116.5(3) . . . . ?
C11 P1 C17 C22 -69.4(3) . . . . ?
C23 P1 C17 C22 -177.8(3) . . . . ?
Cu1 P1 C17 C22 59.0(3) . . . . ?
C22 C17 C18 C19 0.6(6) . . . . ?
P1 C17 C18 C19 176.1(3) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
C18 C19 C20 C21 -0.5(8) . . . . ?
C19 C20 C21 C22 -0.5(8) . . . . ?
C20 C21 C22 C17 1.6(7) . . . . ?
C18 C17 C22 C21 -1.6(6) . . . . ?
P1 C17 C22 C21 -177.4(3) . . . . ?
C11 P1 C23 C28 -7.5(4) . . . . ?
C17 P1 C23 C28 100.9(4) . . . . ?
Cu1 P1 C23 C28 -138.3(4) . . . . ?
C11 P1 C23 C24 170.6(3) . . . . ?
C17 P1 C23 C24 -80.9(3) . . . . ?
Cu1 P1 C23 C24 39.9(3) . . . . ?
C28 C23 C24 C25 -0.1(7) . . . . ?
P1 C23 C24 C25 -178.4(4) . . . . ?
C23 C24 C25 C26 0.6(8) . . . . ?
C24 C25 C26 C27 -1.3(10) . . . . ?
C25 C26 C27 C28 1.5(11) . . . . ?
C24 C23 C28 C27 0.3(8) . . . . ?
P1 C23 C28 C27 178.5(5) . . . . ?
C26 C27 C28 C23 -1.0(10) . . . . ?
C35 P2 C29 C30 -33.8(3) . . . . ?
C41 P2 C29 C30 -142.4(3) . . . . ?
Cu1 P2 C29 C30 86.4(3) . . . . ?
C35 P2 C29 C34 154.0(3) . . . . ?
C41 P2 C29 C34 45.4(3) . . . . ?
Cu1 P2 C29 C34 -85.8(3) . . . . ?
C34 C29 C30 C31 -0.4(5) . . . . ?
P2 C29 C30 C31 -172.7(3) . . . . ?
C29 C30 C31 C32 0.1(6) . . . . ?
C30 C31 C32 C33 -0.2(7) . . . . ?
C31 C32 C33 C34 0.7(7) . . . . ?
C32 C33 C34 C29 -1.0(6) . . . . ?
C30 C29 C34 C33 0.9(5) . . . . ?
P2 C29 C34 C33 173.4(3) . . . . ?
C29 P2 C35 C36 137.9(3) . . . . ?
C41 P2 C35 C36 -114.6(3) . . . . ?
Cu1 P2 C35 C36 20.5(3) . . . . ?
C29 P2 C35 C40 -43.6(3) . . . . ?
C41 P2 C35 C40 63.9(3) . . . . ?
Cu1 P2 C35 C40 -160.9(3) . . . . ?
C40 C35 C36 C37 0.1(5) . . . . ?
P2 C35 C36 C37 178.8(3) . . . . ?
C35 C36 C37 C38 1.2(6) . . . . ?
C36 C37 C38 C39 -1.6(7) . . . . ?
C37 C38 C39 C40 0.6(7) . . . . ?
C38 C39 C40 C35 0.8(7) . . . . ?
C36 C35 C40 C39 -1.1(6) . . . . ?
P2 C35 C40 C39 -179.7(3) . . . . ?
C29 P2 C41 C46 -137.8(3) . . . . ?
C35 P2 C41 C46 113.2(3) . . . . ?
Cu1 P2 C41 C46 -16.0(3) . . . . ?
C29 P2 C41 C42 42.9(3) . . . . ?
C35 P2 C41 C42 -66.0(3) . . . . ?
Cu1 P2 C41 C42 164.8(3) . . . . ?
C46 C41 C42 C43 -1.3(6) . . . . ?
P2 C41 C42 C43 178.0(4) . . . . ?
C41 C42 C43 C44 -0.2(8) . . . . ?
C42 C43 C44 C45 1.5(8) . . . . ?
C43 C44 C45 C46 -1.2(9) . . . . ?
C42 C41 C46 C45 1.6(6) . . . . ?
P2 C41 C46 C45 -177.7(4) . . . . ?
C44 C45 C46 C41 -0.4(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.067
#===END
