# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
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#######################################################################

data_l0685a
_database_code_depnum_ccdc_archive 'CCDC 1427170'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H24 Cu N7 P, F6 P'
_chemical_formula_sum            'C17 H24 Cu F6 N7 P2'
_chemical_formula_weight         565.91

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   26.0651(16)
_cell_length_b                   7.7824(3)
_cell_length_c                   25.9327(13)
_cell_angle_alpha                90
_cell_angle_beta                 116.124(3)
_cell_angle_gamma                90
_cell_volume                     4723.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18614
_cell_measurement_theta_min      1.74
_cell_measurement_theta_max      27.56


loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0097315 -0.0696222 0.0355032 0.0361926 0.0669367 0.0202531
-0.0205850 0.0847745 0.0131660
'Nonius RMAT' 0.0112647 -0.0601778 0.0375018 0.0369328 0.0647480 0.0166951
-0.0183691 0.0932782 0.0126054


_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.128
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5650
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   TWINABS-2012/1

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33686
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.740
_diffrn_reflns_theta_max         27.833
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5582
_reflns_number_gt                4261
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, TWINABS-2012/1'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+8.4615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5582
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.006
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.14164(2) 0.46913(5) 0.09421(2) 0.02375(13) Uani 1 1 d . . . . .
P1 P 0.08152(4) 0.43194(10) 0.18292(4) 0.02153(19) Uani 1 1 d . . . . .
N11 N 0.09722(11) 0.2450(3) 0.15803(11) 0.0234(6) Uani 1 1 d . . . . .
N21 N 0.12429(11) 0.2366(3) 0.12254(12) 0.0233(6) Uani 1 1 d . . . . .
C11 C 0.08877(14) 0.0811(4) 0.17391(14) 0.0270(7) Uani 1 1 d . . . . .
C21 C 0.11130(15) -0.0286(5) 0.14881(15) 0.0326(8) Uani 1 1 d . . . . .
H21 H 0.1124 -0.1504 0.1518 0.039 Uiso 1 1 calc R U . . .
C31 C 0.13282(14) 0.0717(4) 0.11753(14) 0.0268(7) Uani 1 1 d . . . . .
C41 C 0.05987(19) 0.0498(5) 0.21138(18) 0.0409(10) Uani 1 1 d . . . . .
H41A H 0.0611 -0.0731 0.2200 0.061 Uiso 1 1 calc R U . . .
H41B H 0.0200 0.0876 0.1916 0.061 Uiso 1 1 calc R U . . .
H41C H 0.0795 0.1144 0.2472 0.061 Uiso 1 1 calc R U . . .
C51 C 0.16352(18) 0.0133(5) 0.08315(18) 0.0383(9) Uani 1 1 d . . . . .
H51A H 0.1543 0.0910 0.0505 0.057 Uiso 1 1 calc R U . . .
H51B H 0.1514 -0.1036 0.0690 0.057 Uiso 1 1 calc R U . . .
H51C H 0.2048 0.0145 0.1076 0.057 Uiso 1 1 calc R U . . .
N12 N 0.04409(11) 0.5426(3) 0.12041(12) 0.0214(5) Uani 1 1 d . . . . .
N22 N 0.06451(11) 0.5804(3) 0.08054(11) 0.0208(5) Uani 1 1 d . . . . .
C12 C -0.00844(14) 0.6181(4) 0.10512(15) 0.0271(7) Uani 1 1 d . . . . .
C22 C -0.02113(15) 0.7061(4) 0.05525(16) 0.0300(8) Uani 1 1 d . . . . .
H22 H -0.0545 0.7724 0.0341 0.036 Uiso 1 1 calc R U . . .
C32 C 0.02477(14) 0.6794(4) 0.04139(14) 0.0238(7) Uani 1 1 d . . . . .
C42 C -0.04144(16) 0.5947(6) 0.13929(18) 0.0381(9) Uani 1 1 d . . . . .
H42A H -0.0505 0.4727 0.1399 0.057 Uiso 1 1 calc R U . . .
H42B H -0.0770 0.6610 0.1217 0.057 Uiso 1 1 calc R U . . .
H42C H -0.0185 0.6351 0.1786 0.057 Uiso 1 1 calc R U . . .
C52 C 0.03226(15) 0.7511(4) -0.00803(15) 0.0301(8) Uani 1 1 d . . . . .
H52A H 0.0400 0.8746 -0.0023 0.045 Uiso 1 1 calc R U . . .
H52B H -0.0027 0.7324 -0.0435 0.045 Uiso 1 1 calc R U . . .
H52C H 0.0644 0.6935 -0.0109 0.045 Uiso 1 1 calc R U . . .
N13 N 0.14645(11) 0.5366(3) 0.20884(11) 0.0221(5) Uani 1 1 d . . . . .
N23 N 0.17915(11) 0.5531(3) 0.17905(11) 0.0216(6) Uani 1 1 d . . . . .
C13 C 0.17306(15) 0.6157(4) 0.26185(14) 0.0272(7) Uani 1 1 d . . . . .
C23 C 0.22327(15) 0.6802(5) 0.26549(15) 0.0309(8) Uani 1 1 d . . . . .
H23 H 0.2514 0.7414 0.2969 0.037 Uiso 1 1 calc R U . . .
C33 C 0.22537(14) 0.6382(4) 0.21341(14) 0.0258(7) Uani 1 1 d . . . . .
C43 C 0.14784(18) 0.6198(5) 0.30346(16) 0.0371(9) Uani 1 1 d . . . . .
H43A H 0.1449 0.5024 0.3155 0.056 Uiso 1 1 calc R U . . .
H43B H 0.1097 0.6717 0.2851 0.056 Uiso 1 1 calc R U . . .
H43C H 0.1724 0.6880 0.3371 0.056 Uiso 1 1 calc R U . . .
C53 C 0.27133(15) 0.6757(5) 0.19592(17) 0.0370(9) Uani 1 1 d . . . . .
H53A H 0.2609 0.6280 0.1576 0.056 Uiso 1 1 calc R U . . .
H53B H 0.3072 0.6235 0.2235 0.056 Uiso 1 1 calc R U . . .
H53C H 0.2763 0.8003 0.1951 0.056 Uiso 1 1 calc R U . . .
N14 N 0.17261(13) 0.4719(4) 0.04070(13) 0.0288(6) Uani 1 1 d . . . . .
C14 C 0.18981(15) 0.4658(5) 0.00747(15) 0.0299(7) Uani 1 1 d . . . . .
C24 C 0.21209(18) 0.4545(6) -0.03526(17) 0.0397(9) Uani 1 1 d . . . . .
H24A H 0.2073 0.3370 -0.0502 0.060 Uiso 1 1 calc R U . . .
H24B H 0.2527 0.4847 -0.0173 0.060 Uiso 1 1 calc R U . . .
H24C H 0.1911 0.5343 -0.0668 0.060 Uiso 1 1 calc R U . . .
P2 P 0.12938(5) 0.07079(12) 0.39958(4) 0.0333(2) Uani 1 1 d . . . . .
F1 F 0.12992(15) 0.2256(3) 0.35987(13) 0.0724(9) Uani 1 1 d . . . . .
F2 F 0.18486(14) -0.0080(5) 0.39902(16) 0.0855(11) Uani 1 1 d . . . . .
F3 F 0.12998(13) -0.0870(4) 0.43936(11) 0.0625(8) Uani 1 1 d . . . . .
F4 F 0.07254(15) 0.1395(6) 0.39863(15) 0.0957(13) Uani 1 1 d . . . . .
F5 F 0.16493(17) 0.1757(4) 0.45614(13) 0.0899(12) Uani 1 1 d . . . . .
F6 F 0.09183(14) -0.0382(4) 0.34328(11) 0.0614(8) 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 N14 1.888(3) . ?
Cu1 N22 2.071(3) . ?
Cu1 N21 2.077(3) . ?
Cu1 N23 2.080(3) . ?
P1 N12 1.712(3) . ?
P1 N11 1.713(3) . ?
P1 N13 1.725(3) . ?
N11 N21 1.386(4) . ?
N11 C11 1.387(4) . ?
N21 C31 1.319(4) . ?
C11 C21 1.354(5) . ?
C11 C41 1.488(5) . ?
C21 C31 1.408(5) . ?
C21 H21 0.9500 . ?
C31 C51 1.507(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N12 C12 1.378(4) . ?
N12 N22 1.387(4) . ?
N22 C32 1.331(4) . ?
C12 C22 1.369(5) . ?
C12 C42 1.493(5) . ?
C22 C32 1.408(5) . ?
C22 H22 0.9500 . ?
C32 C52 1.487(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N13 C13 1.382(4) . ?
N13 N23 1.385(4) . ?
N23 C33 1.319(4) . ?
C13 C23 1.366(5) . ?
C13 C43 1.491(5) . ?
C23 C33 1.414(5) . ?
C23 H23 0.9500 . ?
C33 C53 1.484(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N14 C14 1.134(4) . ?
C14 C24 1.463(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
P2 F4 1.565(3) . ?
P2 F5 1.575(3) . ?
P2 F2 1.577(3) . ?
P2 F1 1.589(3) . ?
P2 F6 1.597(3) . ?
P2 F3 1.599(3) . ?

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
N14 Cu1 N22 124.49(12) . . ?
N14 Cu1 N21 120.02(12) . . ?
N22 Cu1 N21 94.52(10) . . ?
N14 Cu1 N23 128.30(12) . . ?
N22 Cu1 N23 91.05(10) . . ?
N21 Cu1 N23 88.49(11) . . ?
N12 P1 N11 101.63(13) . . ?
N12 P1 N13 100.58(13) . . ?
N11 P1 N13 101.05(13) . . ?
N21 N11 C11 110.3(3) . . ?
N21 N11 P1 124.5(2) . . ?
C11 N11 P1 125.0(2) . . ?
C31 N21 N11 105.6(3) . . ?
C31 N21 Cu1 137.8(2) . . ?
N11 N21 Cu1 116.60(19) . . ?
C21 C11 N11 106.1(3) . . ?
C21 C11 C41 131.5(3) . . ?
N11 C11 C41 122.4(3) . . ?
C11 C21 C31 107.1(3) . . ?
C11 C21 H21 126.4 . . ?
C31 C21 H21 126.4 . . ?
N21 C31 C21 110.8(3) . . ?
N21 C31 C51 120.6(3) . . ?
C21 C31 C51 128.6(3) . . ?
C11 C41 H41A 109.5 . . ?
C11 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C11 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C31 C51 H51A 109.5 . . ?
C31 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C31 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C12 N12 N22 110.7(3) . . ?
C12 N12 P1 124.5(2) . . ?
N22 N12 P1 124.6(2) . . ?
C32 N22 N12 105.4(3) . . ?
C32 N22 Cu1 138.0(2) . . ?
N12 N22 Cu1 116.48(19) . . ?
C22 C12 N12 106.3(3) . . ?
C22 C12 C42 131.2(3) . . ?
N12 C12 C42 122.4(3) . . ?
C12 C22 C32 106.8(3) . . ?
C12 C22 H22 126.6 . . ?
C32 C22 H22 126.6 . . ?
N22 C32 C22 110.7(3) . . ?
N22 C32 C52 121.4(3) . . ?
C22 C32 C52 127.8(3) . . ?
C12 C42 H42A 109.5 . . ?
C12 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C12 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C32 C52 H52A 109.5 . . ?
C32 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C32 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C13 N13 N23 110.5(3) . . ?
C13 N13 P1 125.0(2) . . ?
N23 N13 P1 124.4(2) . . ?
C33 N23 N13 105.9(3) . . ?
C33 N23 Cu1 137.4(2) . . ?
N13 N23 Cu1 116.27(19) . . ?
C23 C13 N13 106.2(3) . . ?
C23 C13 C43 131.0(3) . . ?
N13 C13 C43 122.8(3) . . ?
C13 C23 C33 106.7(3) . . ?
C13 C23 H23 126.6 . . ?
C33 C23 H23 126.6 . . ?
N23 C33 C23 110.7(3) . . ?
N23 C33 C53 120.8(3) . . ?
C23 C33 C53 128.5(3) . . ?
C13 C43 H43A 109.5 . . ?
C13 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C13 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C33 C53 H53A 109.5 . . ?
C33 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C33 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C14 N14 Cu1 176.4(3) . . ?
N14 C14 C24 179.0(4) . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F4 P2 F5 90.1(2) . . ?
F4 P2 F2 176.8(2) . . ?
F5 P2 F2 92.5(2) . . ?
F4 P2 F1 90.5(2) . . ?
F5 P2 F1 92.36(17) . . ?
F2 P2 F1 91.08(19) . . ?
F4 P2 F6 88.4(2) . . ?
F5 P2 F6 177.83(19) . . ?
F2 P2 F6 88.9(2) . . ?
F1 P2 F6 89.25(15) . . ?
F4 P2 F3 90.7(2) . . ?
F5 P2 F3 87.85(16) . . ?
F2 P2 F3 87.64(19) . . ?
F1 P2 F3 178.71(19) . . ?
F6 P2 F3 90.56(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N12 P1 N11 N21 54.0(3) . . . . ?
N13 P1 N11 N21 -49.4(3) . . . . ?
N12 P1 N11 C11 -131.3(3) . . . . ?
N13 P1 N11 C11 125.4(3) . . . . ?
C11 N11 N21 C31 -0.8(3) . . . . ?
P1 N11 N21 C31 174.6(2) . . . . ?
C11 N11 N21 Cu1 -179.5(2) . . . . ?
P1 N11 N21 Cu1 -4.1(3) . . . . ?
N21 N11 C11 C21 0.8(4) . . . . ?
P1 N11 C11 C21 -174.6(2) . . . . ?
N21 N11 C11 C41 -179.2(3) . . . . ?
P1 N11 C11 C41 5.5(5) . . . . ?
N11 C11 C21 C31 -0.4(4) . . . . ?
C41 C11 C21 C31 179.5(4) . . . . ?
N11 N21 C31 C21 0.5(4) . . . . ?
Cu1 N21 C31 C21 178.8(3) . . . . ?
N11 N21 C31 C51 -177.9(3) . . . . ?
Cu1 N21 C31 C51 0.4(5) . . . . ?
C11 C21 C31 N21 0.0(4) . . . . ?
C11 C21 C31 C51 178.2(3) . . . . ?
N11 P1 N12 C12 129.3(3) . . . . ?
N13 P1 N12 C12 -127.0(3) . . . . ?
N11 P1 N12 N22 -56.2(3) . . . . ?
N13 P1 N12 N22 47.5(3) . . . . ?
C12 N12 N22 C32 0.4(3) . . . . ?
P1 N12 N22 C32 -174.7(2) . . . . ?
C12 N12 N22 Cu1 -177.4(2) . . . . ?
P1 N12 N22 Cu1 7.5(3) . . . . ?
N22 N12 C12 C22 -0.6(4) . . . . ?
P1 N12 C12 C22 174.6(2) . . . . ?
N22 N12 C12 C42 178.1(3) . . . . ?
P1 N12 C12 C42 -6.7(5) . . . . ?
N12 C12 C22 C32 0.5(4) . . . . ?
C42 C12 C22 C32 -178.0(4) . . . . ?
N12 N22 C32 C22 -0.1(4) . . . . ?
Cu1 N22 C32 C22 177.0(3) . . . . ?
N12 N22 C32 C52 178.2(3) . . . . ?
Cu1 N22 C32 C52 -4.8(5) . . . . ?
C12 C22 C32 N22 -0.3(4) . . . . ?
C12 C22 C32 C52 -178.4(3) . . . . ?
N12 P1 N13 C13 123.1(3) . . . . ?
N11 P1 N13 C13 -132.7(3) . . . . ?
N12 P1 N13 N23 -56.8(3) . . . . ?
N11 P1 N13 N23 47.4(3) . . . . ?
C13 N13 N23 C33 0.9(3) . . . . ?
P1 N13 N23 C33 -179.2(2) . . . . ?
C13 N13 N23 Cu1 -172.6(2) . . . . ?
P1 N13 N23 Cu1 7.3(3) . . . . ?
N23 N13 C13 C23 -0.8(3) . . . . ?
P1 N13 C13 C23 179.3(2) . . . . ?
N23 N13 C13 C43 179.7(3) . . . . ?
P1 N13 C13 C43 -0.2(4) . . . . ?
N13 C13 C23 C33 0.4(4) . . . . ?
C43 C13 C23 C33 179.8(3) . . . . ?
N13 N23 C33 C23 -0.7(4) . . . . ?
Cu1 N23 C33 C23 170.7(2) . . . . ?
N13 N23 C33 C53 178.4(3) . . . . ?
Cu1 N23 C33 C53 -10.2(5) . . . . ?
C13 C23 C33 N23 0.2(4) . . . . ?
C13 C23 C33 C53 -178.7(3) . . . . ?

_refine_diff_density_max         1.242
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.098

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_s4104a
_database_code_depnum_ccdc_archive 'CCDC 1427171'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H36 Cu N6 P2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C34 H38 Cl2 Cu F6 N6 P3'
_chemical_formula_weight         872.05

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.3558(1)
_cell_length_b                   31.5939(2)
_cell_length_c                   16.7621(1)
_cell_angle_alpha                90
_cell_angle_beta                 90.6316(2)
_cell_angle_gamma                90
_cell_volume                     7602.08(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    144459
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             3568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.906
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   SADABS-2006/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102481
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.289
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17382
_reflns_number_gt                12960
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       HKL2000
_computing_data_reduction        'HKL2000, denzox, sadabs'
_computing_structure_solution    'DIRDIF-08 (Beurskens et al., 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+12.6251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17382
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     934
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.018
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25584(2) 0.18921(2) 0.53095(2) 0.02273(9) Uani 1 1 d . . . . .
P11 P 0.25420(6) 0.19523(2) 0.33153(5) 0.02725(16) Uani 1 1 d . . . . .
P12 P 0.25355(5) 0.19014(2) 0.66107(4) 0.02115(14) Uani 1 1 d . . . . .
N11 N 0.34722(17) 0.21744(7) 0.38090(14) 0.0244(5) Uani 1 1 d . . . . .
N12 N 0.35064(17) 0.22461(7) 0.46256(14) 0.0242(5) Uani 1 1 d . . . . .
N21 N 0.25504(19) 0.14573(8) 0.37334(16) 0.0303(6) Uani 1 1 d . . . . .
N22 N 0.27264(18) 0.13821(8) 0.45358(15) 0.0281(5) Uani 1 1 d . . . . .
N31 N 0.16314(17) 0.21799(8) 0.38055(15) 0.0265(5) Uani 1 1 d . . . . .
N32 N 0.14759(17) 0.21371(8) 0.46167(14) 0.0252(5) Uani 1 1 d . . . . .
C11 C 0.4326(2) 0.24256(9) 0.47672(18) 0.0262(6) Uani 1 1 d . . . . .
C12 C 0.4838(2) 0.24636(10) 0.40573(19) 0.0314(7) Uani 1 1 d . . . . .
H12 H 0.5447 0.2578 0.4007 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4295(2) 0.23058(10) 0.34623(19) 0.0303(7) Uani 1 1 d . . . . .
C14 C 0.4601(2) 0.25710(11) 0.55817(19) 0.0358(7) Uani 1 1 d . . . . .
H14A H 0.4089 0.2518 0.5951 0.054 Uiso 1 1 calc R U . . .
H14B H 0.4739 0.2875 0.5569 0.054 Uiso 1 1 calc R U . . .
H14C H 0.5155 0.2416 0.5761 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4483(3) 0.22589(13) 0.2588(2) 0.0453(9) Uani 1 1 d . . . . .
H15A H 0.4281 0.2515 0.2307 0.068 Uiso 1 1 calc R U . . .
H15B H 0.4138 0.2015 0.2379 0.068 Uiso 1 1 calc R U . . .
H15C H 0.5151 0.2216 0.2509 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2828(2) 0.09661(9) 0.4598(2) 0.0350(7) Uani 1 1 d . . . . .
C22 C 0.2699(3) 0.07723(10) 0.3844(2) 0.0459(9) Uani 1 1 d . . . . .
H22 H 0.2723 0.0477 0.3735 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2535(3) 0.10846(11) 0.3306(2) 0.0417(8) Uani 1 1 d . . . . .
C24 C 0.3054(3) 0.07642(11) 0.5369(2) 0.0467(9) Uani 1 1 d . . . . .
H24A H 0.3139 0.0983 0.5779 0.070 Uiso 1 1 calc R U . . .
H24B H 0.3630 0.0600 0.5320 0.070 Uiso 1 1 calc R U . . .
H24C H 0.2544 0.0576 0.5522 0.070 Uiso 1 1 calc R U . . .
C25 C 0.2363(4) 0.10649(14) 0.2423(3) 0.0641(12) Uani 1 1 d . . . . .
H25A H 0.2465 0.0775 0.2235 0.096 Uiso 1 1 calc R U . . .
H25B H 0.2793 0.1257 0.2153 0.096 Uiso 1 1 calc R U . . .
H25C H 0.1720 0.1150 0.2304 0.096 Uiso 1 1 calc R U . . .
C31 C 0.0659(2) 0.23180(9) 0.47411(18) 0.0277(6) Uani 1 1 d . . . . .
C32 C 0.0284(2) 0.24827(10) 0.4027(2) 0.0351(7) Uani 1 1 d . . . . .
H32 H -0.0288 0.2631 0.3968 0.042 Uiso 1 1 calc R U . . .
C33 C 0.0893(2) 0.23890(10) 0.34400(19) 0.0324(7) Uani 1 1 d . . . . .
C34 C 0.0225(2) 0.23171(12) 0.5550(2) 0.0377(8) Uani 1 1 d . . . . .
H34A H 0.0547 0.2111 0.5892 0.057 Uiso 1 1 calc R U . . .
H34B H -0.0434 0.2240 0.5499 0.057 Uiso 1 1 calc R U . . .
H34C H 0.0278 0.2600 0.5786 0.057 Uiso 1 1 calc R U . . .
C35 C 0.0836(3) 0.24626(13) 0.2565(2) 0.0467(9) Uani 1 1 d . . . . .
H35A H 0.0236 0.2593 0.2429 0.070 Uiso 1 1 calc R U . . .
H35B H 0.0894 0.2192 0.2284 0.070 Uiso 1 1 calc R U . . .
H35C H 0.1342 0.2652 0.2405 0.070 Uiso 1 1 calc R U . . .
C41 C 0.2485(2) 0.24372(9) 0.70221(17) 0.0247(6) Uani 1 1 d . . . . .
C42 C 0.2692(2) 0.25376(10) 0.78147(19) 0.0350(7) Uani 1 1 d . . . . .
H42 H 0.2880 0.2321 0.8174 0.042 Uiso 1 1 calc R U . . .
C43 C 0.2626(3) 0.29524(11) 0.8083(2) 0.0433(8) Uani 1 1 d . . . . .
H43 H 0.2763 0.3017 0.8625 0.052 Uiso 1 1 calc R U . . .
C44 C 0.2365(3) 0.32697(11) 0.7567(2) 0.0407(8) Uani 1 1 d . . . . .
H44 H 0.2328 0.3554 0.7751 0.049 Uiso 1 1 calc R U . . .
C45 C 0.2155(2) 0.31747(10) 0.6780(2) 0.0388(8) Uani 1 1 d . . . . .
H45 H 0.1966 0.3393 0.6425 0.047 Uiso 1 1 calc R U . . .
C46 C 0.2220(2) 0.27635(9) 0.65102(19) 0.0301(6) Uani 1 1 d . . . . .
H46 H 0.2081 0.2702 0.5967 0.036 Uiso 1 1 calc R U . . .
C51 C 0.35269(19) 0.16624(9) 0.71331(18) 0.0251(6) Uani 1 1 d . . . . .
C52 C 0.3501(2) 0.15406(10) 0.79307(19) 0.0335(7) Uani 1 1 d . . . . .
H52 H 0.2939 0.1570 0.8220 0.040 Uiso 1 1 calc R U . . .
C53 C 0.4284(2) 0.13779(11) 0.8306(2) 0.0410(8) Uani 1 1 d . . . . .
H53 H 0.4259 0.1296 0.8851 0.049 Uiso 1 1 calc R U . . .
C54 C 0.5101(2) 0.13339(11) 0.7892(2) 0.0411(8) Uani 1 1 d . . . . .
H54 H 0.5641 0.1226 0.8154 0.049 Uiso 1 1 calc R U . . .
C55 C 0.5139(2) 0.14463(11) 0.7099(2) 0.0418(8) Uani 1 1 d . . . . .
H55 H 0.5701 0.1412 0.6813 0.050 Uiso 1 1 calc R U . . .
C56 C 0.4347(2) 0.16106(10) 0.6717(2) 0.0317(7) Uani 1 1 d . . . . .
H56 H 0.4373 0.1687 0.6170 0.038 Uiso 1 1 calc R U . . .
C61 C 0.15548(19) 0.16212(9) 0.70604(17) 0.0246(6) Uani 1 1 d . . . . .
C62 C 0.1032(2) 0.17705(11) 0.7681(2) 0.0436(9) Uani 1 1 d . . . . .
H62 H 0.1171 0.2039 0.7908 0.052 Uiso 1 1 calc R U . . .
C63 C 0.0298(3) 0.15309(12) 0.7981(3) 0.0522(11) Uani 1 1 d . . . . .
H63 H -0.0064 0.1640 0.8405 0.063 Uiso 1 1 calc R U . . .
C64 C 0.0096(2) 0.11407(11) 0.7670(2) 0.0381(8) Uani 1 1 d . . . . .
H64 H -0.0411 0.0981 0.7871 0.046 Uiso 1 1 calc R U . . .
C65 C 0.0629(3) 0.09834(13) 0.7069(2) 0.0534(11) Uani 1 1 d . . . . .
H65 H 0.0505 0.0709 0.6861 0.064 Uiso 1 1 calc R U . . .
C66 C 0.1354(3) 0.12250(13) 0.6762(2) 0.0493(10) Uani 1 1 d . . . . .
H66 H 0.1716 0.1114 0.6339 0.059 Uiso 1 1 calc R U . . .
Cu2 Cu 0.24352(2) 0.43789(2) 0.36314(2) 0.02236(8) Uani 1 1 d . . . . .
P21 P 0.24457(5) 0.44376(2) 0.16530(4) 0.02541(16) Uani 1 1 d . . . . .
P22 P 0.24813(5) 0.43943(2) 0.49250(4) 0.02083(14) Uani 1 1 d . . . . .
N71 N 0.32904(17) 0.47185(7) 0.21495(14) 0.0242(5) Uani 1 1 d . . . . .
N72 N 0.33772(16) 0.47457(7) 0.29729(14) 0.0234(5) Uani 1 1 d . . . . .
N81 N 0.26071(18) 0.39469(8) 0.20692(15) 0.0270(5) Uani 1 1 d . . . . .
N82 N 0.25945(17) 0.38640(7) 0.28810(15) 0.0248(5) Uani 1 1 d . . . . .
N91 N 0.14642(16) 0.46071(8) 0.21306(14) 0.0255(5) Uani 1 1 d . . . . .
N92 N 0.13323(17) 0.45924(8) 0.29503(14) 0.0247(5) Uani 1 1 d . . . . .
C71 C 0.4144(2) 0.49706(9) 0.31061(18) 0.0256(6) Uani 1 1 d . . . . .
C72 C 0.4563(2) 0.50851(10) 0.23814(19) 0.0316(7) Uani 1 1 d . . . . .
H72 H 0.5119 0.5244 0.2322 0.038 Uiso 1 1 calc R U . . .
C73 C 0.4023(2) 0.49244(10) 0.17834(18) 0.0291(6) Uani 1 1 d . . . . .
C74 C 0.4489(2) 0.50693(11) 0.39270(19) 0.0360(7) Uani 1 1 d . . . . .
H74A H 0.3983 0.5030 0.4308 0.054 Uiso 1 1 calc R U . . .
H74B H 0.4704 0.5363 0.3948 0.054 Uiso 1 1 calc R U . . .
H74C H 0.5006 0.4880 0.4065 0.054 Uiso 1 1 calc R U . . .
C75 C 0.4133(3) 0.49320(13) 0.0901(2) 0.0459(9) Uani 1 1 d . . . . .
H75A H 0.3658 0.5117 0.0663 0.069 Uiso 1 1 calc R U . . .
H75B H 0.4061 0.4645 0.0689 0.069 Uiso 1 1 calc R U . . .
H75C H 0.4754 0.5040 0.0771 0.069 Uiso 1 1 calc R U . . .
C81 C 0.2737(2) 0.34521(9) 0.2949(2) 0.0307(7) Uani 1 1 d . . . . .
C82 C 0.2849(2) 0.32644(10) 0.2196(2) 0.0381(8) Uani 1 1 d . . . . .
H82 H 0.2956 0.2973 0.2091 0.046 Uiso 1 1 calc R U . . .
C83 C 0.2775(2) 0.35790(10) 0.1646(2) 0.0359(7) Uani 1 1 d . . . . .
C84 C 0.2760(3) 0.32458(10) 0.3747(2) 0.0398(8) Uani 1 1 d . . . . .
H84A H 0.2848 0.3462 0.4161 0.060 Uiso 1 1 calc R U . . .
H84B H 0.3277 0.3043 0.3772 0.060 Uiso 1 1 calc R U . . .
H84C H 0.2171 0.3097 0.3834 0.060 Uiso 1 1 calc R U . . .
C85 C 0.2901(3) 0.35734(13) 0.0762(2) 0.0552(11) Uani 1 1 d . . . . .
H85A H 0.3556 0.3628 0.0639 0.083 Uiso 1 1 calc R U . . .
H85B H 0.2510 0.3793 0.0516 0.083 Uiso 1 1 calc R U . . .
H85C H 0.2720 0.3296 0.0551 0.083 Uiso 1 1 calc R U . . .
C91 C 0.0469(2) 0.47256(9) 0.30646(19) 0.0283(6) Uani 1 1 d . . . . .
C92 C 0.0037(2) 0.48320(10) 0.2333(2) 0.0342(7) Uani 1 1 d . . . . .
H92 H -0.0577 0.4938 0.2259 0.041 Uiso 1 1 calc R U . . .
C93 C 0.0665(2) 0.47552(10) 0.17533(19) 0.0316(7) Uani 1 1 d . . . . .
C94 C 0.0062(2) 0.47419(11) 0.3877(2) 0.0395(8) Uani 1 1 d . . . . .
H94A H 0.0392 0.4542 0.4227 0.059 Uiso 1 1 calc R U . . .
H94B H -0.0599 0.4665 0.3847 0.059 Uiso 1 1 calc R U . . .
H94C H 0.0125 0.5029 0.4092 0.059 Uiso 1 1 calc R U . . .
C95 C 0.0583(3) 0.48086(14) 0.0872(2) 0.0484(9) Uani 1 1 d . . . . .
H95A H 0.0639 0.4532 0.0612 0.073 Uiso 1 1 calc R U . . .
H95B H 0.1080 0.4996 0.0686 0.073 Uiso 1 1 calc R U . . .
H95C H -0.0024 0.4933 0.0738 0.073 Uiso 1 1 calc R U . . .
C1A C 0.2524(2) 0.49384(9) 0.52935(18) 0.0257(6) Uani 1 1 d . . . . .
C2A C 0.2865(2) 0.50550(11) 0.6039(2) 0.0359(7) Uani 1 1 d . . . . .
H2A H 0.3065 0.4844 0.6407 0.043 Uiso 1 1 calc R U . . .
C3A C 0.2913(3) 0.54804(12) 0.6250(2) 0.0486(9) Uani 1 1 d . . . . .
H3A H 0.3145 0.5559 0.6761 0.058 Uiso 1 1 calc R U . . .
C4A C 0.2625(3) 0.57886(11) 0.5718(3) 0.0491(10) Uani 1 1 d . . . . .
H4A H 0.2671 0.6079 0.5861 0.059 Uiso 1 1 calc R U . . .
C5A C 0.2273(3) 0.56769(11) 0.4986(2) 0.0470(9) Uani 1 1 d . . . . .
H5A H 0.2063 0.5889 0.4625 0.056 Uiso 1 1 calc R U . . .
C6A C 0.2221(2) 0.52536(10) 0.4770(2) 0.0353(7) Uani 1 1 d . . . . .
H6A H 0.1977 0.5178 0.4261 0.042 Uiso 1 1 calc R U . . .
C1B C 0.3493(2) 0.41316(9) 0.53710(17) 0.0237(6) Uani 1 1 d . . . . .
C2B C 0.3549(2) 0.40200(10) 0.61710(19) 0.0325(7) Uani 1 1 d . . . . .
H2B H 0.3044 0.4081 0.6514 0.039 Uiso 1 1 calc R U . . .
C3B C 0.4338(3) 0.38197(11) 0.6474(2) 0.0419(8) Uani 1 1 d . . . . .
H3B H 0.4372 0.3747 0.7023 0.050 Uiso 1 1 calc R U . . .
C4B C 0.5070(2) 0.37269(11) 0.5979(2) 0.0424(9) Uani 1 1 d . . . . .
H4B H 0.5608 0.3589 0.6188 0.051 Uiso 1 1 calc R U . . .
C5B C 0.5027(2) 0.38333(11) 0.5180(2) 0.0387(8) Uani 1 1 d . . . . .
H5B H 0.5531 0.3768 0.4839 0.046 Uiso 1 1 calc R U . . .
C6B C 0.4240(2) 0.40361(10) 0.48788(19) 0.0307(6) Uani 1 1 d . . . . .
H6B H 0.4211 0.4111 0.4330 0.037 Uiso 1 1 calc R U . . .
C1C C 0.1491(2) 0.41526(9) 0.54317(17) 0.0240(6) Uani 1 1 d . . . . .
C2C C 0.1176(2) 0.42877(10) 0.61687(19) 0.0326(7) Uani 1 1 d . . . . .
H2C H 0.1486 0.4513 0.6438 0.039 Uiso 1 1 calc R U . . .
C3C C 0.0407(3) 0.40942(11) 0.6515(2) 0.0429(8) Uani 1 1 d . . . . .
H3C H 0.0188 0.4191 0.7015 0.051 Uiso 1 1 calc R U . . .
C4C C -0.0037(2) 0.37633(11) 0.6132(2) 0.0421(8) Uani 1 1 d . . . . .
H4C H -0.0556 0.3630 0.6373 0.051 Uiso 1 1 calc R U . . .
C5C C 0.0272(2) 0.36254(11) 0.5400(2) 0.0401(8) Uani 1 1 d . . . . .
H5C H -0.0034 0.3398 0.5134 0.048 Uiso 1 1 calc R U . . .
C6C C 0.1032(2) 0.38206(10) 0.50555(19) 0.0323(7) Uani 1 1 d . . . . .
H6C H 0.1243 0.3725 0.4551 0.039 Uiso 1 1 calc R U . . .
P3 P 0.75869(6) 0.03837(3) 0.35653(5) 0.03045(18) Uani 1 1 d D . . . .
F31 F 0.83853(18) 0.01679(9) 0.40733(15) 0.0710(8) Uani 1 1 d D U . . .
F32 F 0.68351(18) 0.02498(8) 0.41937(16) 0.0722(8) Uani 1 1 d D U . . .
F33 F 0.67981(16) 0.06030(8) 0.30375(15) 0.0629(7) Uani 1 1 d D U . . .
F34 F 0.83397(16) 0.05269(8) 0.29253(14) 0.0632(7) Uani 1 1 d D U . . .
F35 F 0.77416(17) 0.08197(7) 0.40257(16) 0.0622(7) Uani 1 1 d D U . . .
F36 F 0.74265(18) -0.00444(7) 0.31011(16) 0.0658(7) Uani 1 1 d D U . . .
P4 P 0.25254(6) 0.21166(3) 0.03302(5) 0.03082(18) Uani 1 1 d D . . . .
F41A F 0.1965(5) 0.1876(3) -0.0337(4) 0.087(3) Uani 0.574(9) 1 d D U P A 1
F42A F 0.1729(3) 0.2017(2) 0.0944(3) 0.070(2) Uani 0.574(9) 1 d D U P A 1
F43A F 0.3029(4) 0.2390(2) 0.0994(3) 0.0658(19) Uani 0.574(9) 1 d D U P A 1
F44A F 0.3287(4) 0.2236(3) -0.0282(3) 0.100(3) Uani 0.574(9) 1 d D U P A 1
F45A F 0.3046(5) 0.17167(16) 0.0587(6) 0.108(3) Uani 0.574(9) 1 d D U P A 1
F46A F 0.1951(4) 0.25295(15) 0.0077(5) 0.091(3) Uani 0.574(9) 1 d D U P A 1
F41B F 0.3327(6) 0.2152(4) 0.0983(5) 0.092(4) Uani 0.426(9) 1 d D U P A 2
F42B F 0.1916(6) 0.2429(3) 0.0780(8) 0.128(5) Uani 0.426(9) 1 d D U P A 2
F43B F 0.1780(7) 0.2051(4) -0.0338(6) 0.089(4) Uani 0.426(9) 1 d D U P A 2
F44B F 0.3187(6) 0.1802(3) -0.0133(8) 0.118(5) Uani 0.426(9) 1 d D U P A 2
F45B F 0.2123(7) 0.1731(3) 0.0801(6) 0.122(5) Uani 0.426(9) 1 d D U P A 2
F46B F 0.2996(6) 0.2486(2) -0.0150(5) 0.081(3) Uani 0.426(9) 1 d D U P A 2
Cl1 Cl 0.03364(9) 0.10455(5) 0.50325(8) 0.0856(4) Uani 1 1 d D U . . .
Cl2A Cl -0.01640(15) 0.14784(5) 0.36109(11) 0.0682(7) Uani 0.700(4) 1 d D U P B
3
Cl2B Cl 0.0407(3) 0.12450(15) 0.3366(2) 0.0642(15) Uani 0.300(4) 1 d D U P B 4
C1D C -0.0036(5) 0.1016(2) 0.4083(3) 0.147(4) Uani 1 1 d D . . . .
H1A H 0.0411 0.0841 0.3781 0.177 Uiso 0.700(4) 1 calc R U P B 3
H1B H -0.0642 0.0867 0.4072 0.177 Uiso 0.700(4) 1 calc R U P B 3
H1C H -0.0037 0.0712 0.3945 0.177 Uiso 0.300(4) 1 calc R U P B 4
H1D H -0.0697 0.1106 0.4086 0.177 Uiso 0.300(4) 1 calc R U P B 4
Cl3 Cl 0.48445(11) 0.12009(6) 0.35114(11) 0.1104(6) Uani 1 1 d D U . . .
Cl4 Cl 0.55104(14) 0.13591(8) 0.50703(10) 0.1351(9) Uani 1 1 d D U . . .
C1E C 0.5770(3) 0.13769(16) 0.4076(2) 0.0680(13) Uani 1 1 d D . . . .
H1E H 0.6322 0.1198 0.3973 0.082 Uiso 1 1 calc R U . . .
H1F H 0.5924 0.1671 0.3923 0.082 Uiso 1 1 calc R U . . .


_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 N32 2.079(2) . ?
Cu1 N22 2.084(2) . ?
Cu1 N12 2.110(2) . ?
Cu1 P12 2.1819(8) . ?
P11 N31 1.710(3) . ?
P11 N11 1.713(3) . ?
P11 N21 1.714(3) . ?
P12 C51 1.826(3) . ?
P12 C41 1.830(3) . ?
P12 C61 1.832(3) . ?
N11 C13 1.386(4) . ?
N11 N12 1.388(3) . ?
N12 C11 1.325(4) . ?
N21 C23 1.378(4) . ?
N21 N22 1.386(4) . ?
N22 C21 1.326(4) . ?
N31 C33 1.386(4) . ?
N31 N32 1.387(3) . ?
N32 C31 1.323(4) . ?
C11 C12 1.411(4) . ?
C11 C14 1.490(4) . ?
C12 C13 1.354(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.500(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 C22 1.414(5) . ?
C21 C24 1.475(5) . ?
C22 C23 1.356(5) . ?
C22 H22 0.9500 . ?
C23 C25 1.499(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.407(4) . ?
C31 C34 1.498(4) . ?
C32 C33 1.357(5) . ?
C32 H32 0.9500 . ?
C33 C35 1.486(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C41 C46 1.392(4) . ?
C41 C42 1.395(4) . ?
C42 C43 1.389(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.385(4) . ?
C51 C52 1.392(4) . ?
C52 C53 1.382(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.378(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.398(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.373(4) . ?
C61 C66 1.377(5) . ?
C62 C63 1.395(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.368(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.365(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
Cu2 N92 2.056(2) . ?
Cu2 N82 2.070(2) . ?
Cu2 N72 2.103(2) . ?
Cu2 P22 2.1692(8) . ?
P21 N71 1.711(2) . ?
P21 N91 1.714(2) . ?
P21 N81 1.715(3) . ?
P22 C1B 1.826(3) . ?
P22 C1A 1.827(3) . ?
P22 C1C 1.831(3) . ?
N71 C73 1.385(4) . ?
N71 N72 1.387(3) . ?
N72 C71 1.327(4) . ?
N81 C83 1.384(4) . ?
N81 N82 1.386(3) . ?
N82 C81 1.322(4) . ?
N91 C93 1.385(4) . ?
N91 N92 1.390(3) . ?
N92 C91 1.325(4) . ?
C71 C72 1.409(4) . ?
C71 C74 1.490(4) . ?
C72 C73 1.359(5) . ?
C72 H72 0.9500 . ?
C73 C75 1.489(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C81 C82 1.406(5) . ?
C81 C84 1.488(5) . ?
C82 C83 1.359(5) . ?
C82 H82 0.9500 . ?
C83 C85 1.495(5) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C91 C92 1.409(4) . ?
C91 C94 1.489(4) . ?
C92 C93 1.354(5) . ?
C92 H92 0.9500 . ?
C93 C95 1.490(4) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C1A C2A 1.387(4) . ?
C1A C6A 1.394(4) . ?
C2A C3A 1.391(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.380(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.368(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.387(5) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C2B 1.388(4) . ?
C1B C6B 1.393(4) . ?
C2B C3B 1.388(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.378(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.381(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.388(5) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C6C 1.387(4) . ?
C1C C2C 1.387(4) . ?
C2C C3C 1.394(4) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.378(5) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.381(5) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.385(5) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
P3 F32 1.574(2) . ?
P3 F31 1.575(2) . ?
P3 F36 1.576(2) . ?
P3 F33 1.588(2) . ?
P3 F35 1.593(2) . ?
P3 F34 1.597(2) . ?
P4 F42B 1.524(5) . ?
P4 F45A 1.527(4) . ?
P4 F44A 1.554(4) . ?
P4 F43B 1.555(5) . ?
P4 F45B 1.566(5) . ?
P4 F41A 1.567(4) . ?
P4 F46B 1.574(5) . ?
P4 F42A 1.578(4) . ?
P4 F43A 1.577(4) . ?
P4 F41B 1.583(5) . ?
P4 F44B 1.585(5) . ?
P4 F46A 1.598(4) . ?
Cl1 C1D 1.676(5) . ?
Cl2A C1D 1.670(6) . ?
Cl2B C1D 1.545(5) . ?
C1D H1A 0.9900 . ?
C1D H1B 0.9900 . ?
C1D H1C 0.9900 . ?
C1D H1D 0.9900 . ?
Cl3 C1E 1.716(4) . ?
Cl4 C1E 1.712(4) . ?
C1E H1E 0.9900 . ?
C1E H1F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N32 Cu1 N22 91.78(10) . . ?
N32 Cu1 N12 88.96(10) . . ?
N22 Cu1 N12 89.54(9) . . ?
N32 Cu1 P12 122.28(7) . . ?
N22 Cu1 P12 129.46(7) . . ?
N12 Cu1 P12 123.57(7) . . ?
N31 P11 N11 101.04(12) . . ?
N31 P11 N21 100.91(12) . . ?
N11 P11 N21 100.04(12) . . ?
C51 P12 C41 103.65(13) . . ?
C51 P12 C61 101.61(13) . . ?
C41 P12 C61 104.95(13) . . ?
C51 P12 Cu1 116.97(10) . . ?
C41 P12 Cu1 112.96(10) . . ?
C61 P12 Cu1 115.14(10) . . ?
C13 N11 N12 110.1(2) . . ?
C13 N11 P11 125.7(2) . . ?
N12 N11 P11 124.21(18) . . ?
C11 N12 N11 105.6(2) . . ?
C11 N12 Cu1 134.9(2) . . ?
N11 N12 Cu1 115.68(17) . . ?
C23 N21 N22 111.1(3) . . ?
C23 N21 P11 124.5(2) . . ?
N22 N21 P11 123.60(19) . . ?
C21 N22 N21 105.3(3) . . ?
C21 N22 Cu1 137.0(2) . . ?
N21 N22 Cu1 116.76(17) . . ?
C33 N31 N32 110.4(2) . . ?
C33 N31 P11 125.0(2) . . ?
N32 N31 P11 124.19(19) . . ?
C31 N32 N31 105.4(2) . . ?
C31 N32 Cu1 137.0(2) . . ?
N31 N32 Cu1 117.17(17) . . ?
N12 C11 C12 110.8(3) . . ?
N12 C11 C14 121.5(3) . . ?
C12 C11 C14 127.7(3) . . ?
C13 C12 C11 106.8(3) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
C12 C13 N11 106.7(3) . . ?
C12 C13 C15 130.4(3) . . ?
N11 C13 C15 122.9(3) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N22 C21 C22 110.3(3) . . ?
N22 C21 C24 121.3(3) . . ?
C22 C21 C24 128.4(3) . . ?
C23 C22 C21 107.4(3) . . ?
C23 C22 H22 126.3 . . ?
C21 C22 H22 126.3 . . ?
C22 C23 N21 105.9(3) . . ?
C22 C23 C25 130.7(3) . . ?
N21 C23 C25 123.4(3) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N32 C31 C32 111.0(3) . . ?
N32 C31 C34 121.3(3) . . ?
C32 C31 C34 127.7(3) . . ?
C33 C32 C31 107.0(3) . . ?
C33 C32 H32 126.5 . . ?
C31 C32 H32 126.5 . . ?
C32 C33 N31 106.2(3) . . ?
C32 C33 C35 130.8(3) . . ?
N31 C33 C35 123.0(3) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C46 C41 C42 118.2(3) . . ?
C46 C41 P12 117.7(2) . . ?
C42 C41 P12 124.1(2) . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C41 120.9(3) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C56 C51 C52 118.9(3) . . ?
C56 C51 P12 118.0(2) . . ?
C52 C51 P12 123.1(2) . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.2(3) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 119.9(3) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 120.3(3) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C62 C61 C66 118.3(3) . . ?
C62 C61 P12 125.1(2) . . ?
C66 C61 P12 116.6(2) . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C64 C63 C62 120.7(3) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C63 119.3(3) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 120.0(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C65 121.1(3) . . ?
C61 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
N92 Cu2 N82 90.57(9) . . ?
N92 Cu2 N72 91.35(9) . . ?
N82 Cu2 N72 92.18(9) . . ?
N92 Cu2 P22 124.24(7) . . ?
N82 Cu2 P22 128.50(7) . . ?
N72 Cu2 P22 119.97(7) . . ?
N71 P21 N91 101.11(12) . . ?
N71 P21 N81 100.32(12) . . ?
N91 P21 N81 101.57(12) . . ?
C1B P22 C1A 105.39(13) . . ?
C1B P22 C1C 103.81(13) . . ?
C1A P22 C1C 105.02(13) . . ?
C1B P22 Cu2 114.48(10) . . ?
C1A P22 Cu2 111.08(10) . . ?
C1C P22 Cu2 116.05(10) . . ?
C73 N71 N72 110.6(2) . . ?
C73 N71 P21 124.4(2) . . ?
N72 N71 P21 124.85(18) . . ?
C71 N72 N71 105.4(2) . . ?
C71 N72 Cu2 138.1(2) . . ?
N71 N72 Cu2 115.90(17) . . ?
C83 N81 N82 110.4(2) . . ?
C83 N81 P21 125.1(2) . . ?
N82 N81 P21 124.54(18) . . ?
C81 N82 N81 105.5(2) . . ?
C81 N82 Cu2 137.6(2) . . ?
N81 N82 Cu2 116.79(17) . . ?
C93 N91 N92 110.0(2) . . ?
C93 N91 P21 125.0(2) . . ?
N92 N91 P21 124.96(19) . . ?
C91 N92 N91 105.7(2) . . ?
C91 N92 Cu2 137.7(2) . . ?
N91 N92 Cu2 116.59(17) . . ?
N72 C71 C72 110.7(3) . . ?
N72 C71 C74 122.3(3) . . ?
C72 C71 C74 127.0(3) . . ?
C73 C72 C71 107.1(3) . . ?
C73 C72 H72 126.5 . . ?
C71 C72 H72 126.5 . . ?
C72 C73 N71 106.2(3) . . ?
C72 C73 C75 131.3(3) . . ?
N71 C73 C75 122.5(3) . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N82 C81 C82 110.9(3) . . ?
N82 C81 C84 120.7(3) . . ?
C82 C81 C84 128.4(3) . . ?
C83 C82 C81 107.0(3) . . ?
C83 C82 H82 126.5 . . ?
C81 C82 H82 126.5 . . ?
C82 C83 N81 106.3(3) . . ?
C82 C83 C85 130.8(3) . . ?
N81 C83 C85 122.8(3) . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N92 C91 C92 110.7(3) . . ?
N92 C91 C94 121.4(3) . . ?
C92 C91 C94 128.0(3) . . ?
C93 C92 C91 107.0(3) . . ?
C93 C92 H92 126.5 . . ?
C91 C92 H92 126.5 . . ?
C92 C93 N91 106.7(3) . . ?
C92 C93 C95 130.1(3) . . ?
N91 C93 C95 123.2(3) . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C2A C1A C6A 118.8(3) . . ?
C2A C1A P22 124.4(2) . . ?
C6A C1A P22 116.7(2) . . ?
C1A C2A C3A 120.1(3) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.3(4) . . ?
C4A C3A H3A 119.9 . . ?
C2A C3A H3A 119.9 . . ?
C5A C4A C3A 120.1(3) . . ?
C5A C4A H4A 119.9 . . ?
C3A C4A H4A 119.9 . . ?
C4A C5A C6A 120.0(4) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C1A 120.6(3) . . ?
C5A C6A H6A 119.7 . . ?
C1A C6A H6A 119.7 . . ?
C2B C1B C6B 118.7(3) . . ?
C2B C1B P22 123.2(2) . . ?
C6B C1B P22 118.0(2) . . ?
C1B C2B C3B 120.4(3) . . ?
C1B C2B H2B 119.8 . . ?
C3B C2B H2B 119.8 . . ?
C4B C3B C2B 120.1(3) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C3B C4B C5B 120.3(3) . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B H4B 119.8 . . ?
C4B C5B C6B 119.5(3) . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B H5B 120.2 . . ?
C5B C6B C1B 120.8(3) . . ?
C5B C6B H6B 119.6 . . ?
C1B C6B H6B 119.6 . . ?
C6C C1C C2C 118.7(3) . . ?
C6C C1C P22 118.2(2) . . ?
C2C C1C P22 123.2(2) . . ?
C1C C2C C3C 120.2(3) . . ?
C1C C2C H2C 119.9 . . ?
C3C C2C H2C 119.9 . . ?
C4C C3C C2C 120.2(3) . . ?
C4C C3C H3C 119.9 . . ?
C2C C3C H3C 119.9 . . ?
C3C C4C C5C 120.1(3) . . ?
C3C C4C H4C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C4C C5C C6C 119.5(3) . . ?
C4C C5C H5C 120.2 . . ?
C6C C5C H5C 120.2 . . ?
C5C C6C C1C 121.3(3) . . ?
C5C C6C H6C 119.3 . . ?
C1C C6C H6C 119.3 . . ?
F32 P3 F31 91.27(15) . . ?
F32 P3 F36 90.13(15) . . ?
F31 P3 F36 89.83(15) . . ?
F32 P3 F33 90.00(15) . . ?
F31 P3 F33 178.72(16) . . ?
F36 P3 F33 90.00(14) . . ?
F32 P3 F35 90.06(14) . . ?
F31 P3 F35 90.89(15) . . ?
F36 P3 F35 179.25(16) . . ?
F33 P3 F35 89.28(14) . . ?
F32 P3 F34 179.01(15) . . ?
F31 P3 F34 89.54(14) . . ?
F36 P3 F34 90.45(15) . . ?
F33 P3 F34 89.19(14) . . ?
F35 P3 F34 89.35(14) . . ?
F45A P4 F44A 92.4(4) . . ?
F42B P4 F43B 92.8(5) . . ?
F42B P4 F45B 92.2(5) . . ?
F43B P4 F45B 90.2(5) . . ?
F45A P4 F41A 92.6(4) . . ?
F44A P4 F41A 90.4(4) . . ?
F42B P4 F46B 91.4(5) . . ?
F43B P4 F46B 91.6(5) . . ?
F45B P4 F46B 175.9(5) . . ?
F45A P4 F42A 90.5(3) . . ?
F44A P4 F42A 177.1(4) . . ?
F41A P4 F42A 89.9(4) . . ?
F45A P4 F43A 92.0(3) . . ?
F44A P4 F43A 90.7(3) . . ?
F41A P4 F43A 175.3(4) . . ?
F42A P4 F43A 88.8(3) . . ?
F42B P4 F41B 91.6(5) . . ?
F43B P4 F41B 175.5(5) . . ?
F45B P4 F41B 88.7(4) . . ?
F46B P4 F41B 89.3(4) . . ?
F42B P4 F44B 178.1(5) . . ?
F43B P4 F44B 88.6(5) . . ?
F45B P4 F44B 89.1(5) . . ?
F46B P4 F44B 87.2(4) . . ?
F41B P4 F44B 87.0(4) . . ?
F45A P4 F46A 178.1(4) . . ?
F44A P4 F46A 89.5(4) . . ?
F41A P4 F46A 87.0(3) . . ?
F42A P4 F46A 87.7(3) . . ?
F43A P4 F46A 88.4(3) . . ?
Cl2B C1D Cl1 125.7(4) . . ?
Cl2A C1D Cl1 115.7(4) . . ?
Cl2A C1D H1A 108.3 . . ?
Cl1 C1D H1A 108.3 . . ?
Cl2A C1D H1B 108.3 . . ?
Cl1 C1D H1B 108.3 . . ?
H1A C1D H1B 107.4 . . ?
Cl2B C1D H1C 105.9 . . ?
Cl1 C1D H1C 105.9 . . ?
Cl2B C1D H1D 105.9 . . ?
Cl1 C1D H1D 105.9 . . ?
H1C C1D H1D 106.2 . . ?
Cl4 C1E Cl3 110.5(3) . . ?
Cl4 C1E H1E 109.5 . . ?
Cl3 C1E H1E 109.5 . . ?
Cl4 C1E H1F 109.5 . . ?
Cl3 C1E H1F 109.5 . . ?
H1E C1E H1F 108.1 . . ?

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
N31 P11 N11 C13 -141.4(2) . . . . ?
N21 P11 N11 C13 115.2(2) . . . . ?
N31 P11 N11 N12 39.0(2) . . . . ?
N21 P11 N11 N12 -64.4(2) . . . . ?
C13 N11 N12 C11 1.3(3) . . . . ?
P11 N11 N12 C11 -179.1(2) . . . . ?
C13 N11 N12 Cu1 -160.06(19) . . . . ?
P11 N11 N12 Cu1 19.6(3) . . . . ?
N31 P11 N21 C23 127.6(3) . . . . ?
N11 P11 N21 C23 -129.0(3) . . . . ?
N31 P11 N21 N22 -63.4(3) . . . . ?
N11 P11 N21 N22 40.1(3) . . . . ?
C23 N21 N22 C21 0.6(4) . . . . ?
P11 N21 N22 C21 -169.7(2) . . . . ?
C23 N21 N22 Cu1 -170.0(2) . . . . ?
P11 N21 N22 Cu1 19.6(3) . . . . ?
N11 P11 N31 C33 128.1(2) . . . . ?
N21 P11 N31 C33 -129.2(3) . . . . ?
N11 P11 N31 N32 -59.8(2) . . . . ?
N21 P11 N31 N32 42.8(2) . . . . ?
C33 N31 N32 C31 -0.2(3) . . . . ?
P11 N31 N32 C31 -173.2(2) . . . . ?
C33 N31 N32 Cu1 -173.39(19) . . . . ?
P11 N31 N32 Cu1 13.6(3) . . . . ?
N11 N12 C11 C12 -1.4(3) . . . . ?
Cu1 N12 C11 C12 154.6(2) . . . . ?
N11 N12 C11 C14 176.9(3) . . . . ?
Cu1 N12 C11 C14 -27.2(4) . . . . ?
N12 C11 C12 C13 1.0(4) . . . . ?
C14 C11 C12 C13 -177.1(3) . . . . ?
C11 C12 C13 N11 -0.1(3) . . . . ?
C11 C12 C13 C15 -179.0(3) . . . . ?
N12 N11 C13 C12 -0.7(3) . . . . ?
P11 N11 C13 C12 179.7(2) . . . . ?
N12 N11 C13 C15 178.2(3) . . . . ?
P11 N11 C13 C15 -1.4(4) . . . . ?
N21 N22 C21 C22 -1.2(4) . . . . ?
Cu1 N22 C21 C22 166.6(3) . . . . ?
N21 N22 C21 C24 178.1(3) . . . . ?
Cu1 N22 C21 C24 -14.1(5) . . . . ?
N22 C21 C22 C23 1.4(4) . . . . ?
C24 C21 C22 C23 -177.9(4) . . . . ?
C21 C22 C23 N21 -0.9(4) . . . . ?
C21 C22 C23 C25 179.1(4) . . . . ?
N22 N21 C23 C22 0.2(4) . . . . ?
P11 N21 C23 C22 170.4(3) . . . . ?
N22 N21 C23 C25 -179.8(4) . . . . ?
P11 N21 C23 C25 -9.6(5) . . . . ?
N31 N32 C31 C32 -0.7(3) . . . . ?
Cu1 N32 C31 C32 170.4(2) . . . . ?
N31 N32 C31 C34 177.0(3) . . . . ?
Cu1 N32 C31 C34 -11.8(5) . . . . ?
N32 C31 C32 C33 1.4(4) . . . . ?
C34 C31 C32 C33 -176.2(3) . . . . ?
C31 C32 C33 N31 -1.4(4) . . . . ?
C31 C32 C33 C35 176.2(3) . . . . ?
N32 N31 C33 C32 1.0(3) . . . . ?
P11 N31 C33 C32 174.0(2) . . . . ?
N32 N31 C33 C35 -176.8(3) . . . . ?
P11 N31 C33 C35 -3.8(4) . . . . ?
C51 P12 C41 C46 144.3(2) . . . . ?
C61 P12 C41 C46 -109.5(2) . . . . ?
Cu1 P12 C41 C46 16.7(3) . . . . ?
C51 P12 C41 C42 -35.9(3) . . . . ?
C61 P12 C41 C42 70.3(3) . . . . ?
Cu1 P12 C41 C42 -163.5(2) . . . . ?
C46 C41 C42 C43 0.5(5) . . . . ?
P12 C41 C42 C43 -179.2(3) . . . . ?
C41 C42 C43 C44 -0.7(6) . . . . ?
C42 C43 C44 C45 0.8(6) . . . . ?
C43 C44 C45 C46 -0.8(6) . . . . ?
C44 C45 C46 C41 0.7(5) . . . . ?
C42 C41 C46 C45 -0.6(5) . . . . ?
P12 C41 C46 C45 179.2(3) . . . . ?
C41 P12 C51 C56 -105.2(2) . . . . ?
C61 P12 C51 C56 146.0(2) . . . . ?
Cu1 P12 C51 C56 19.8(3) . . . . ?
C41 P12 C51 C52 73.1(3) . . . . ?
C61 P12 C51 C52 -35.6(3) . . . . ?
Cu1 P12 C51 C52 -161.9(2) . . . . ?
C56 C51 C52 C53 1.2(5) . . . . ?
P12 C51 C52 C53 -177.2(3) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C52 C53 C54 C55 -0.9(6) . . . . ?
C53 C54 C55 C56 0.8(5) . . . . ?
C52 C51 C56 C55 -1.2(5) . . . . ?
P12 C51 C56 C55 177.2(3) . . . . ?
C54 C55 C56 C51 0.2(5) . . . . ?
C51 P12 C61 C62 96.6(3) . . . . ?
C41 P12 C61 C62 -11.1(3) . . . . ?
Cu1 P12 C61 C62 -135.9(3) . . . . ?
C51 P12 C61 C66 -81.3(3) . . . . ?
C41 P12 C61 C66 171.0(3) . . . . ?
Cu1 P12 C61 C66 46.2(3) . . . . ?
C66 C61 C62 C63 -2.0(6) . . . . ?
P12 C61 C62 C63 -179.9(3) . . . . ?
C61 C62 C63 C64 1.0(6) . . . . ?
C62 C63 C64 C65 1.0(6) . . . . ?
C63 C64 C65 C66 -1.9(7) . . . . ?
C62 C61 C66 C65 1.2(6) . . . . ?
P12 C61 C66 C65 179.2(3) . . . . ?
C64 C65 C66 C61 0.8(7) . . . . ?
N91 P21 N71 C73 -136.1(2) . . . . ?
N81 P21 N71 C73 119.8(2) . . . . ?
N91 P21 N71 N72 49.0(2) . . . . ?
N81 P21 N71 N72 -55.1(2) . . . . ?
C73 N71 N72 C71 0.9(3) . . . . ?
P21 N71 N72 C71 176.5(2) . . . . ?
C73 N71 N72 Cu2 -171.63(19) . . . . ?
P21 N71 N72 Cu2 3.9(3) . . . . ?
N71 P21 N81 C83 -124.5(3) . . . . ?
N91 P21 N81 C83 131.8(3) . . . . ?
N71 P21 N81 N82 55.0(2) . . . . ?
N91 P21 N81 N82 -48.7(2) . . . . ?
C83 N81 N82 C81 -1.0(3) . . . . ?
P21 N81 N82 C81 179.5(2) . . . . ?
C83 N81 N82 Cu2 176.3(2) . . . . ?
P21 N81 N82 Cu2 -3.2(3) . . . . ?
N71 P21 N91 C93 129.8(3) . . . . ?
N81 P21 N91 C93 -127.1(3) . . . . ?
N71 P21 N91 N92 -54.2(2) . . . . ?
N81 P21 N91 N92 48.9(2) . . . . ?
C93 N91 N92 C91 0.5(3) . . . . ?
P21 N91 N92 C91 -176.0(2) . . . . ?
C93 N91 N92 Cu2 179.82(19) . . . . ?
P21 N91 N92 Cu2 3.4(3) . . . . ?
N71 N72 C71 C72 -0.8(3) . . . . ?
Cu2 N72 C71 C72 169.2(2) . . . . ?
N71 N72 C71 C74 -179.5(3) . . . . ?
Cu2 N72 C71 C74 -9.5(5) . . . . ?
N72 C71 C72 C73 0.4(4) . . . . ?
C74 C71 C72 C73 179.0(3) . . . . ?
C71 C72 C73 N71 0.2(3) . . . . ?
C71 C72 C73 C75 -177.7(3) . . . . ?
N72 N71 C73 C72 -0.7(3) . . . . ?
P21 N71 C73 C72 -176.3(2) . . . . ?
N72 N71 C73 C75 177.5(3) . . . . ?
P21 N71 C73 C75 1.9(4) . . . . ?
N81 N82 C81 C82 0.4(3) . . . . ?
Cu2 N82 C81 C82 -176.0(2) . . . . ?
N81 N82 C81 C84 -179.5(3) . . . . ?
Cu2 N82 C81 C84 4.1(5) . . . . ?
N82 C81 C82 C83 0.3(4) . . . . ?
C84 C81 C82 C83 -179.8(3) . . . . ?
C81 C82 C83 N81 -0.9(4) . . . . ?
C81 C82 C83 C85 175.0(4) . . . . ?
N82 N81 C83 C82 1.2(4) . . . . ?
P21 N81 C83 C82 -179.3(2) . . . . ?
N82 N81 C83 C85 -175.2(3) . . . . ?
P21 N81 C83 C85 4.4(5) . . . . ?
N91 N92 C91 C92 -0.7(3) . . . . ?
Cu2 N92 C91 C92 -179.8(2) . . . . ?
N91 N92 C91 C94 178.2(3) . . . . ?
Cu2 N92 C91 C94 -0.9(5) . . . . ?
N92 C91 C92 C93 0.6(4) . . . . ?
C94 C91 C92 C93 -178.2(3) . . . . ?
C91 C92 C93 N91 -0.3(4) . . . . ?
C91 C92 C93 C95 179.7(4) . . . . ?
N92 N91 C93 C92 -0.1(3) . . . . ?
P21 N91 C93 C92 176.4(2) . . . . ?
N92 N91 C93 C95 179.9(3) . . . . ?
P21 N91 C93 C95 -3.6(5) . . . . ?
C1B P22 C1A C2A -32.8(3) . . . . ?
C1C P22 C1A C2A 76.5(3) . . . . ?
Cu2 P22 C1A C2A -157.3(2) . . . . ?
C1B P22 C1A C6A 144.9(2) . . . . ?
C1C P22 C1A C6A -105.8(2) . . . . ?
Cu2 P22 C1A C6A 20.4(3) . . . . ?
C6A C1A C2A C3A -1.0(5) . . . . ?
P22 C1A C2A C3A 176.7(3) . . . . ?
C1A C2A C3A C4A -0.2(6) . . . . ?
C2A C3A C4A C5A 1.3(6) . . . . ?
C3A C4A C5A C6A -1.3(6) . . . . ?
C4A C5A C6A C1A 0.1(5) . . . . ?
C2A C1A C6A C5A 1.0(5) . . . . ?
P22 C1A C6A C5A -176.8(3) . . . . ?
C1A P22 C1B C2B 73.1(3) . . . . ?
C1C P22 C1B C2B -37.0(3) . . . . ?
Cu2 P22 C1B C2B -164.5(2) . . . . ?
C1A P22 C1B C6B -107.5(2) . . . . ?
C1C P22 C1B C6B 142.4(2) . . . . ?
Cu2 P22 C1B C6B 14.9(3) . . . . ?
C6B C1B C2B C3B 0.4(5) . . . . ?
P22 C1B C2B C3B 179.8(3) . . . . ?
C1B C2B C3B C4B -0.6(5) . . . . ?
C2B C3B C4B C5B 0.2(5) . . . . ?
C3B C4B C5B C6B 0.2(5) . . . . ?
C4B C5B C6B C1B -0.3(5) . . . . ?
C2B C1B C6B C5B 0.0(5) . . . . ?
P22 C1B C6B C5B -179.4(2) . . . . ?
C1B P22 C1C C6C -96.8(2) . . . . ?
C1A P22 C1C C6C 152.7(2) . . . . ?
Cu2 P22 C1C C6C 29.7(3) . . . . ?
C1B P22 C1C C2C 83.7(3) . . . . ?
C1A P22 C1C C2C -26.8(3) . . . . ?
Cu2 P22 C1C C2C -149.8(2) . . . . ?
C6C C1C C2C C3C -0.7(5) . . . . ?
P22 C1C C2C C3C 178.8(3) . . . . ?
C1C C2C C3C C4C 1.0(5) . . . . ?
C2C C3C C4C C5C -0.8(6) . . . . ?
C3C C4C C5C C6C 0.2(5) . . . . ?
C4C C5C C6C C1C 0.1(5) . . . . ?
C2C C1C C6C C5C 0.1(5) . . . . ?
P22 C1C C6C C5C -179.4(3) . . . . ?

_refine_diff_density_max         1.392
_refine_diff_density_min         -1.311
_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_l0093a
_database_code_depnum_ccdc_archive 'CCDC 1427172'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cu N12 P2, F6 P'
_chemical_formula_sum            'C18 H18 Cu F6 N12 P3'
_chemical_formula_weight         672.89

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.5288(14)
_cell_length_b                   19.5288(14)
_cell_length_c                   18.0311(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5955.3(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9816
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.75

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.964
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83529
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.651
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9095
_reflns_number_gt                8301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       Saint
_computing_data_reduction        'Saint, Sadabs, Squeeze'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+3.2894P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3845 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9095
_refine_ls_number_parameters     481
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.35973(3) 0.01037(3) 0.20913(3) 0.02800(11) Uani 1 1 d . . . . .
P1 P 0.38082(6) -0.10017(6) 0.33686(5) 0.0281(2) Uani 1 1 d . . . . .
P2 P 0.34990(6) 0.08156(6) 0.12785(6) 0.0287(2) Uani 1 1 d . . . . .
N11 N 0.4099(2) -0.0039(2) 0.35867(17) 0.0297(7) Uani 1 1 d . . . . .
N12 N 0.4049(2) 0.0500(2) 0.31226(18) 0.0297(7) Uani 1 1 d . . . . .
N21 N 0.2870(2) -0.12979(19) 0.30412(17) 0.0281(7) Uani 1 1 d . . . . .
N22 N 0.2677(2) -0.0896(2) 0.25234(18) 0.0288(7) Uani 1 1 d . . . . .
N31 N 0.4308(2) -0.08542(19) 0.25410(17) 0.0281(7) Uani 1 1 d . . . . .
N32 N 0.4278(2) -0.0416(2) 0.19550(17) 0.0282(7) Uani 1 1 d . . . . .
N41 N 0.4358(2) 0.1463(2) 0.08283(19) 0.0305(7) Uani 1 1 d . . . . .
N42 N 0.4798(2) 0.1140(2) 0.05835(19) 0.0319(7) Uani 1 1 d . . . . .
N51 N 0.3189(2) 0.1449(2) 0.1549(2) 0.0360(8) Uani 1 1 d . . . . .
N52 N 0.3378(3) 0.1718(3) 0.2272(3) 0.0571(12) Uani 1 1 d . . . . .
N61 N 0.2912(2) 0.0374(2) 0.05235(19) 0.0335(7) Uani 1 1 d . . . . .
N62 N 0.2308(3) -0.0392(3) 0.0617(2) 0.0472(10) Uani 1 1 d . . . . .
C11 C 0.4351(3) 0.1168(3) 0.3517(3) 0.0364(9) Uani 1 1 d . . . . .
H11 H 0.4388 0.1645 0.3345 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4604(3) 0.1075(3) 0.4216(3) 0.0414(11) Uani 1 1 d . . . . .
H12 H 0.4847 0.1467 0.4590 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4435(3) 0.0313(3) 0.4253(2) 0.0355(9) Uani 1 1 d . . . . .
H13 H 0.4531 0.0067 0.4664 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1900(3) -0.1308(3) 0.2467(2) 0.0355(9) Uani 1 1 d . . . . .
H21 H 0.1599 -0.1171 0.2150 0.043 Uiso 1 1 calc R U . . .
C22 C 0.1569(3) -0.1978(3) 0.2936(2) 0.0375(9) Uani 1 1 d . . . . .
H22 H 0.1025 -0.2362 0.2993 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2194(3) -0.1954(2) 0.3286(2) 0.0319(9) Uani 1 1 d . . . . .
H23 H 0.2169 -0.2326 0.3640 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4787(3) -0.0408(2) 0.1461(2) 0.0312(8) Uani 1 1 d . . . . .
H31 H 0.4894 -0.0148 0.0994 0.037 Uiso 1 1 calc R U . . .
C32 C 0.5145(3) -0.0833(3) 0.1714(2) 0.0334(9) Uani 1 1 d . . . . .
H32 H 0.5527 -0.0913 0.1463 0.040 Uiso 1 1 calc R U . . .
C33 C 0.4828(3) -0.1107(2) 0.2398(2) 0.0318(8) Uani 1 1 d . . . . .
H33 H 0.4949 -0.1419 0.2717 0.038 Uiso 1 1 calc R U . . .
C41 C 0.5346(3) 0.2410(3) 0.0213(3) 0.0420(10) Uani 1 1 d . . . . .
H41 H 0.5702 0.2901 -0.0014 0.050 Uiso 1 1 calc R U . . .
C42 C 0.5394(3) 0.1719(3) 0.0209(2) 0.0331(9) Uani 1 1 d . . . . .
H42 H 0.5801 0.1669 -0.0030 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4682(3) 0.2233(3) 0.0611(3) 0.0389(10) Uani 1 1 d . . . . .
H43 H 0.4484 0.2578 0.0716 0.047 Uiso 1 1 calc R U . . .
C51 C 0.2753(4) 0.2273(4) 0.1704(3) 0.0585(15) Uani 1 1 d . . . . .
H51 H 0.2507 0.2582 0.1634 0.070 Uiso 1 1 calc R U . . .
C52 C 0.3118(4) 0.2215(4) 0.2348(4) 0.0624(16) Uani 1 1 d . . . . .
H52 H 0.3172 0.2503 0.2789 0.075 Uiso 1 1 calc R U . . .
C53 C 0.2821(4) 0.1799(4) 0.1203(3) 0.0529(13) Uani 1 1 d . . . . .
H53 H 0.2646 0.1722 0.0702 0.064 Uiso 1 1 calc R U . . .
C61 C 0.2372(3) 0.0005(3) -0.0575(3) 0.0518(13) Uani 1 1 d . . . . .
H61 H 0.2247 -0.0011 -0.1087 0.062 Uiso 1 1 calc R U . . .
C62 C 0.1994(3) -0.0595(3) -0.0054(3) 0.0560(14) Uani 1 1 d . . . . .
H62 H 0.1554 -0.1099 -0.0167 0.067 Uiso 1 1 calc R U . . .
C63 C 0.2957(3) 0.0616(3) -0.0196(2) 0.0427(11) Uani 1 1 d . . . . .
H63 H 0.3329 0.1119 -0.0392 0.051 Uiso 1 1 calc R U . . .
Cu2 Cu 0.6667 0.3333 0.37432(6) 0.0347(2) Uani 1 3 d S T P . .
P3 P 0.6667 0.3333 0.19475(12) 0.0519(6) Uani 1 3 d S T P . .
P4 P 0.6667 0.3333 0.48932(11) 0.0293(4) Uani 1 3 d S T P . .
N71 N 0.5998(3) 0.3553(3) 0.2390(2) 0.0592(13) Uani 1 1 d . . . . .
N72 N 0.5874(2) 0.3482(3) 0.31293(19) 0.0395(9) Uani 1 1 d . . . . .
N81 N 0.5775(2) 0.2849(2) 0.5347(2) 0.0325(7) Uani 1 1 d . . . . .
N82 N 0.5169(2) 0.2916(2) 0.5018(2) 0.0339(8) Uani 1 1 d . . . . .
C71 C 0.5298(2) 0.3605(2) 0.3288(2) 0.0308(8) Uani 1 1 d . . . . .
H71 H 0.5068 0.3546 0.3765 0.037 Uiso 1 1 calc R U . . .
C72 C 0.5066(4) 0.3841(3) 0.2638(4) 0.069(2) Uani 1 1 d . . . . .
H72 H 0.4680 0.4000 0.2595 0.083 Uiso 1 1 calc R U . . .
C73 C 0.5516(4) 0.3792(4) 0.2089(3) 0.0660(18) Uani 1 1 d . . . . .
H73 H 0.5497 0.3906 0.1580 0.079 Uiso 1 1 calc R U . . .
C81 C 0.4549(3) 0.2478(2) 0.5445(3) 0.0348(9) Uani 1 1 d . . . . .
H81 H 0.4038 0.2410 0.5361 0.042 Uiso 1 1 calc R U . . .
C82 C 0.4727(3) 0.2127(3) 0.6031(3) 0.0413(10) Uani 1 1 d . . . . .
H82 H 0.4378 0.1788 0.6404 0.050 Uiso 1 1 calc R U . . .
C83 C 0.5519(3) 0.2378(3) 0.5951(3) 0.0375(9) Uani 1 1 d . . . . .
H83 H 0.5828 0.2245 0.6263 0.045 Uiso 1 1 calc R U . . .
P5 P 0.34968(8) 0.37729(8) 0.46235(6) 0.0368(3) Uani 1 1 d . . . . .
F11 F 0.36258(18) 0.4266(2) 0.53743(16) 0.0569(9) Uani 1 1 d . . . . .
F12 F 0.3219(2) 0.2990(2) 0.5097(2) 0.0663(10) Uani 1 1 d . . . . .
F13 F 0.3370(2) 0.3307(3) 0.3869(2) 0.0711(10) Uani 1 1 d . . . . .
F14 F 0.3766(2) 0.4569(2) 0.41575(18) 0.0637(9) Uani 1 1 d . . . . .
F15 F 0.26026(17) 0.3584(2) 0.45900(15) 0.0500(7) Uani 1 1 d . . . . .
F16 F 0.43964(18) 0.3966(2) 0.46679(19) 0.0555(8) Uani 1 1 d . . . . .
P6 P 0.3333 0.6667 0.31886(10) 0.0275(4) Uani 1 3 d S T P . .
F21 F 0.27274(16) 0.59441(16) 0.26738(15) 0.0431(6) Uani 1 1 d . . . . .
F22 F 0.26121(15) 0.65535(15) 0.36993(14) 0.0377(6) 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 N22 2.035(3) . ?
Cu1 N12 2.038(3) . ?
Cu1 N32 2.051(3) . ?
Cu1 P2 2.0938(11) . ?
P1 N11 1.715(4) . ?
P1 N31 1.727(3) . ?
P1 N21 1.727(4) . ?
P2 N51 1.698(4) . ?
P2 N61 1.710(4) . ?
P2 N41 1.718(4) . ?
N11 C13 1.377(5) . ?
N11 N12 1.386(5) . ?
N12 C11 1.337(5) . ?
N21 C23 1.374(5) . ?
N21 N22 1.388(5) . ?
N22 C21 1.318(6) . ?
N31 C33 1.356(5) . ?
N31 N32 1.380(4) . ?
N32 C31 1.329(5) . ?
N41 C43 1.365(5) . ?
N41 N42 1.367(5) . ?
N42 C42 1.331(5) . ?
N51 C53 1.364(6) . ?
N51 N52 1.385(6) . ?
N52 C52 1.307(7) . ?
N61 C63 1.368(6) . ?
N61 N62 1.375(6) . ?
N62 C62 1.324(7) . ?
C11 C12 1.399(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.355(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C21 C22 1.414(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.354(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C31 C32 1.402(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.363(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C41 C43 1.367(7) . ?
C41 C42 1.398(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C51 C53 1.347(7) . ?
C51 C52 1.396(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C61 C63 1.355(7) . ?
C61 C62 1.392(8) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
Cu2 N72 2.039(4) . ?
Cu2 N72 2.039(4) 2_655 ?
Cu2 N72 2.039(4) 3_665 ?
Cu2 P4 2.074(2) . ?
P3 N71 1.757(5) 2_655 ?
P3 N71 1.757(5) 3_665 ?
P3 N71 1.757(5) . ?
P4 N81 1.716(4) 2_655 ?
P4 N81 1.716(4) 3_665 ?
P4 N81 1.716(4) . ?
N71 N72 1.349(5) . ?
N71 C73 1.356(9) . ?
N72 C71 1.294(6) . ?
N81 C83 1.351(6) . ?
N81 N82 1.388(5) . ?
N82 C81 1.325(5) . ?
C71 C72 1.415(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.360(10) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C81 C82 1.396(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.378(6) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
P5 F13 1.586(4) . ?
P5 F12 1.591(3) . ?
P5 F15 1.595(3) . ?
P5 F16 1.604(3) . ?
P5 F11 1.606(3) . ?
P5 F14 1.607(3) . ?
P6 F22 1.603(3) 3_565 ?
P6 F22 1.603(3) 2_665 ?
P6 F22 1.603(3) . ?
P6 F21 1.607(3) 3_565 ?
P6 F21 1.607(3) . ?
P6 F21 1.607(3) 2_665 ?

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
N22 Cu1 N12 91.25(14) . . ?
N22 Cu1 N32 92.96(13) . . ?
N12 Cu1 N32 91.86(13) . . ?
N22 Cu1 P2 125.08(10) . . ?
N12 Cu1 P2 123.55(10) . . ?
N32 Cu1 P2 122.81(9) . . ?
N11 P1 N31 99.53(16) . . ?
N11 P1 N21 99.20(17) . . ?
N31 P1 N21 100.22(16) . . ?
N51 P2 N61 101.71(18) . . ?
N51 P2 N41 99.91(18) . . ?
N61 P2 N41 99.03(18) . . ?
N51 P2 Cu1 117.87(14) . . ?
N61 P2 Cu1 118.88(13) . . ?
N41 P2 Cu1 116.06(13) . . ?
C13 N11 N12 110.1(3) . . ?
C13 N11 P1 124.2(3) . . ?
N12 N11 P1 125.7(3) . . ?
C11 N12 N11 104.9(3) . . ?
C11 N12 Cu1 138.8(3) . . ?
N11 N12 Cu1 116.4(2) . . ?
C23 N21 N22 109.7(3) . . ?
C23 N21 P1 124.5(3) . . ?
N22 N21 P1 125.7(3) . . ?
C21 N22 N21 105.2(3) . . ?
C21 N22 Cu1 138.7(3) . . ?
N21 N22 Cu1 116.1(2) . . ?
C33 N31 N32 110.5(3) . . ?
C33 N31 P1 124.6(3) . . ?
N32 N31 P1 124.7(3) . . ?
C31 N32 N31 104.9(3) . . ?
C31 N32 Cu1 137.8(3) . . ?
N31 N32 Cu1 117.0(2) . . ?
C43 N41 N42 111.3(3) . . ?
C43 N41 P2 133.6(3) . . ?
N42 N41 P2 114.9(3) . . ?
C42 N42 N41 104.9(3) . . ?
C53 N51 N52 110.3(4) . . ?
C53 N51 P2 134.6(3) . . ?
N52 N51 P2 115.0(3) . . ?
C52 N52 N51 104.5(5) . . ?
C63 N61 N62 111.4(4) . . ?
C63 N61 P2 132.0(4) . . ?
N62 N61 P2 116.5(3) . . ?
C62 N62 N61 103.4(4) . . ?
N12 C11 C12 111.3(4) . . ?
N12 C11 H11 124.3 . . ?
C12 C11 H11 124.3 . . ?
C13 C12 C11 106.3(4) . . ?
C13 C12 H12 126.9 . . ?
C11 C12 H12 126.9 . . ?
C12 C13 N11 107.4(4) . . ?
C12 C13 H13 126.3 . . ?
N11 C13 H13 126.3 . . ?
N22 C21 C22 111.9(4) . . ?
N22 C21 H21 124.0 . . ?
C22 C21 H21 124.0 . . ?
C23 C22 C21 105.0(4) . . ?
C23 C22 H22 127.5 . . ?
C21 C22 H22 127.5 . . ?
C22 C23 N21 108.2(4) . . ?
C22 C23 H23 125.9 . . ?
N21 C23 H23 125.9 . . ?
N32 C31 C32 111.4(3) . . ?
N32 C31 H31 124.3 . . ?
C32 C31 H31 124.3 . . ?
C33 C32 C31 105.3(4) . . ?
C33 C32 H32 127.4 . . ?
C31 C32 H32 127.4 . . ?
N31 C33 C32 107.8(4) . . ?
N31 C33 H33 126.1 . . ?
C32 C33 H33 126.1 . . ?
C43 C41 C42 105.8(4) . . ?
C43 C41 H41 127.1 . . ?
C42 C41 H41 127.1 . . ?
N42 C42 C41 111.3(4) . . ?
N42 C42 H42 124.3 . . ?
C41 C42 H42 124.3 . . ?
N41 C43 C41 106.7(4) . . ?
N41 C43 H43 126.7 . . ?
C41 C43 H43 126.7 . . ?
C53 C51 C52 105.8(5) . . ?
C53 C51 H51 127.1 . . ?
C52 C51 H51 127.1 . . ?
N52 C52 C51 112.1(5) . . ?
N52 C52 H52 123.9 . . ?
C51 C52 H52 123.9 . . ?
C51 C53 N51 107.2(5) . . ?
C51 C53 H53 126.4 . . ?
N51 C53 H53 126.4 . . ?
C63 C61 C62 105.0(4) . . ?
C63 C61 H61 127.5 . . ?
C62 C61 H61 127.5 . . ?
N62 C62 C61 113.2(5) . . ?
N62 C62 H62 123.4 . . ?
C61 C62 H62 123.4 . . ?
C61 C63 N61 107.1(5) . . ?
C61 C63 H63 126.5 . . ?
N61 C63 H63 126.5 . . ?
N72 Cu2 N72 93.32(14) . 2_655 ?
N72 Cu2 N72 93.32(14) . 3_665 ?
N72 Cu2 N72 93.32(14) 2_655 3_665 ?
N72 Cu2 P4 122.88(10) . . ?
N72 Cu2 P4 122.88(10) 2_655 . ?
N72 Cu2 P4 122.88(10) 3_665 . ?
N71 P3 N71 100.99(19) 2_655 3_665 ?
N71 P3 N71 100.99(19) 2_655 . ?
N71 P3 N71 100.99(19) 3_665 . ?
N81 P4 N81 99.17(17) 2_655 3_665 ?
N81 P4 N81 99.18(17) 2_655 . ?
N81 P4 N81 99.17(17) 3_665 . ?
N81 P4 Cu2 118.46(14) 2_655 . ?
N81 P4 Cu2 118.46(14) 3_665 . ?
N81 P4 Cu2 118.46(14) . . ?
N72 N71 C73 108.1(5) . . ?
N72 N71 P3 122.7(4) . . ?
C73 N71 P3 129.1(4) . . ?
C71 N72 N71 109.1(4) . . ?
C71 N72 Cu2 134.3(3) . . ?
N71 N72 Cu2 116.2(3) . . ?
C83 N81 N82 111.5(3) . . ?
C83 N81 P4 133.4(3) . . ?
N82 N81 P4 115.0(3) . . ?
C81 N82 N81 103.8(3) . . ?
N72 C71 C72 109.1(5) . . ?
N72 C71 H71 125.4 . . ?
C72 C71 H71 125.4 . . ?
C73 C72 C71 104.8(5) . . ?
C73 C72 H72 127.6 . . ?
C71 C72 H72 127.6 . . ?
N71 C73 C72 108.5(5) . . ?
N71 C73 H73 125.7 . . ?
C72 C73 H73 125.7 . . ?
N82 C81 C82 112.7(4) . . ?
N82 C81 H81 123.7 . . ?
C82 C81 H81 123.7 . . ?
C83 C82 C81 104.9(4) . . ?
C83 C82 H82 127.5 . . ?
C81 C82 H82 127.5 . . ?
N81 C83 C82 107.1(4) . . ?
N81 C83 H83 126.4 . . ?
C82 C83 H83 126.4 . . ?
F13 P5 F12 91.6(2) . . ?
F13 P5 F15 89.77(18) . . ?
F12 P5 F15 89.46(17) . . ?
F13 P5 F16 90.94(19) . . ?
F12 P5 F16 90.36(17) . . ?
F15 P5 F16 179.27(19) . . ?
F13 P5 F11 178.3(2) . . ?
F12 P5 F11 90.0(2) . . ?
F15 P5 F11 89.78(15) . . ?
F16 P5 F11 89.52(17) . . ?
F13 P5 F14 89.3(2) . . ?
F12 P5 F14 178.7(2) . . ?
F15 P5 F14 89.68(18) . . ?
F16 P5 F14 90.49(19) . . ?
F11 P5 F14 89.05(19) . . ?
F22 P6 F22 90.28(15) 3_565 2_665 ?
F22 P6 F22 90.28(15) 3_565 . ?
F22 P6 F22 90.28(15) 2_665 . ?
F22 P6 F21 90.02(14) 3_565 3_565 ?
F22 P6 F21 179.70(18) 2_665 3_565 ?
F22 P6 F21 89.71(14) . 3_565 ?
F22 P6 F21 179.70(17) 3_565 . ?
F22 P6 F21 89.71(14) 2_665 . ?
F22 P6 F21 90.01(14) . . ?
F21 P6 F21 89.99(16) 3_565 . ?
F22 P6 F21 89.71(14) 3_565 2_665 ?
F22 P6 F21 90.01(14) 2_665 2_665 ?
F22 P6 F21 179.70(17) . 2_665 ?
F21 P6 F21 89.99(16) 3_565 2_665 ?
F21 P6 F21 89.99(16) . 2_665 ?

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
N31 P1 N11 C13 -126.8(4) . . . . ?
N21 P1 N11 C13 131.1(4) . . . . ?
N31 P1 N11 N12 51.7(4) . . . . ?
N21 P1 N11 N12 -50.4(4) . . . . ?
C13 N11 N12 C11 -0.4(5) . . . . ?
P1 N11 N12 C11 -179.1(3) . . . . ?
C13 N11 N12 Cu1 178.2(3) . . . . ?
P1 N11 N12 Cu1 -0.5(4) . . . . ?
N11 P1 N21 C23 -127.5(3) . . . . ?
N31 P1 N21 C23 131.0(3) . . . . ?
N11 P1 N21 N22 49.2(3) . . . . ?
N31 P1 N21 N22 -52.3(3) . . . . ?
C23 N21 N22 C21 0.2(4) . . . . ?
P1 N21 N22 C21 -176.9(3) . . . . ?
C23 N21 N22 Cu1 179.7(2) . . . . ?
P1 N21 N22 Cu1 2.6(4) . . . . ?
N11 P1 N31 C33 123.7(3) . . . . ?
N21 P1 N31 C33 -135.1(3) . . . . ?
N11 P1 N31 N32 -51.4(3) . . . . ?
N21 P1 N31 N32 49.8(3) . . . . ?
C33 N31 N32 C31 -0.1(4) . . . . ?
P1 N31 N32 C31 175.6(3) . . . . ?
C33 N31 N32 Cu1 -175.0(3) . . . . ?
P1 N31 N32 Cu1 0.7(4) . . . . ?
N51 P2 N41 C43 -10.2(5) . . . . ?
N61 P2 N41 C43 93.5(4) . . . . ?
Cu1 P2 N41 C43 -138.1(4) . . . . ?
N51 P2 N41 N42 175.2(3) . . . . ?
N61 P2 N41 N42 -81.1(3) . . . . ?
Cu1 P2 N41 N42 47.4(3) . . . . ?
C43 N41 N42 C42 -0.3(5) . . . . ?
P2 N41 N42 C42 175.5(3) . . . . ?
N61 P2 N51 C53 -23.0(5) . . . . ?
N41 P2 N51 C53 78.5(5) . . . . ?
Cu1 P2 N51 C53 -154.9(5) . . . . ?
N61 P2 N51 N52 161.1(4) . . . . ?
N41 P2 N51 N52 -97.4(4) . . . . ?
Cu1 P2 N51 N52 29.2(4) . . . . ?
C53 N51 N52 C52 0.5(7) . . . . ?
P2 N51 N52 C52 177.4(4) . . . . ?
N51 P2 N61 C63 79.6(4) . . . . ?
N41 P2 N61 C63 -22.6(4) . . . . ?
Cu1 P2 N61 C63 -149.2(4) . . . . ?
N51 P2 N61 N62 -106.1(3) . . . . ?
N41 P2 N61 N62 151.7(3) . . . . ?
Cu1 P2 N61 N62 25.2(4) . . . . ?
C63 N61 N62 C62 -0.6(5) . . . . ?
P2 N61 N62 C62 -176.1(4) . . . . ?
N11 N12 C11 C12 1.0(5) . . . . ?
Cu1 N12 C11 C12 -177.0(4) . . . . ?
N12 C11 C12 C13 -1.2(5) . . . . ?
C11 C12 C13 N11 0.9(5) . . . . ?
N12 N11 C13 C12 -0.4(5) . . . . ?
P1 N11 C13 C12 178.4(3) . . . . ?
N21 N22 C21 C22 -0.1(5) . . . . ?
Cu1 N22 C21 C22 -179.4(3) . . . . ?
N22 C21 C22 C23 -0.1(5) . . . . ?
C21 C22 C23 N21 0.2(5) . . . . ?
N22 N21 C23 C22 -0.3(4) . . . . ?
P1 N21 C23 C22 176.9(3) . . . . ?
N31 N32 C31 C32 0.0(5) . . . . ?
Cu1 N32 C31 C32 173.3(3) . . . . ?
N32 C31 C32 C33 0.0(5) . . . . ?
N32 N31 C33 C32 0.1(5) . . . . ?
P1 N31 C33 C32 -175.6(3) . . . . ?
C31 C32 C33 N31 -0.1(5) . . . . ?
N41 N42 C42 C41 0.3(5) . . . . ?
C43 C41 C42 N42 -0.2(5) . . . . ?
N42 N41 C43 C41 0.2(5) . . . . ?
P2 N41 C43 C41 -174.5(4) . . . . ?
C42 C41 C43 N41 0.0(5) . . . . ?
N51 N52 C52 C51 1.0(8) . . . . ?
C53 C51 C52 N52 -2.0(8) . . . . ?
C52 C51 C53 N51 2.2(7) . . . . ?
N52 N51 C53 C51 -1.7(7) . . . . ?
P2 N51 C53 C51 -177.7(4) . . . . ?
N61 N62 C62 C61 0.4(6) . . . . ?
C63 C61 C62 N62 -0.1(7) . . . . ?
C62 C61 C63 N61 -0.2(6) . . . . ?
N62 N61 C63 C61 0.5(6) . . . . ?
P2 N61 C63 C61 175.1(4) . . . . ?
N71 P3 N71 N72 43.8(4) 2_655 . . . ?
N71 P3 N71 N72 -59.8(4) 3_665 . . . ?
N71 P3 N71 C73 -134.4(6) 2_655 . . . ?
N71 P3 N71 C73 122.0(6) 3_665 . . . ?
C73 N71 N72 C71 4.9(6) . . . . ?
P3 N71 N72 C71 -173.6(3) . . . . ?
C73 N71 N72 Cu2 -168.8(4) . . . . ?
P3 N71 N72 Cu2 12.7(6) . . . . ?
N81 P4 N81 C83 9.1(5) 2_655 . . . ?
N81 P4 N81 C83 -91.8(3) 3_665 . . . ?
Cu2 P4 N81 C83 138.7(4) . . . . ?
N81 P4 N81 N82 -167.5(3) 2_655 . . . ?
N81 P4 N81 N82 91.6(4) 3_665 . . . ?
Cu2 P4 N81 N82 -38.0(3) . . . . ?
C83 N81 N82 C81 0.4(5) . . . . ?
P4 N81 N82 C81 177.8(3) . . . . ?
N71 N72 C71 C72 -5.5(6) . . . . ?
Cu2 N72 C71 C72 166.6(4) . . . . ?
N72 C71 C72 C73 3.9(6) . . . . ?
N72 N71 C73 C72 -2.3(7) . . . . ?
P3 N71 C73 C72 176.1(4) . . . . ?
C71 C72 C73 N71 -0.9(7) . . . . ?
N81 N82 C81 C82 -0.4(5) . . . . ?
N82 C81 C82 C83 0.3(5) . . . . ?
N82 N81 C83 C82 -0.2(5) . . . . ?
P4 N81 C83 C82 -176.9(4) . . . . ?
C81 C82 C83 N81 -0.1(5) . . . . ?

_refine_diff_density_max         0.992
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.049


####################################################################### 
# 
# 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_l0684a
_database_code_depnum_ccdc_archive 'CCDC 1427173'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H9 Cu N6 P, F6 P, 3(C2 H4 Cl2)'
_chemical_formula_sum            'C15 H21 Cl6 Cu F6 N6 P2'
_chemical_formula_weight         737.56

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.2337(5)
_cell_length_b                   21.2337(5)
_cell_length_c                   10.6155(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4145.0(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    33993
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      27.48

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0011498 -0.0030083 -0.0939032 0.0443593 0.0493876 -0.0025240
0.0314298 -0.0225547 0.0069977

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.546
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_T_max  0.9445
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46288
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6330
_reflns_number_gt                5148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, SADABS-2012/1'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+4.1725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6330
_refine_ls_number_parameters     394
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.027
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.6667 0.3333 0.74942(17) 0.0199(5) Uani 0.647(4) 3 d DS T P A 1
P1A P 0.6667 0.3333 0.4484(4) 0.0191(9) Uani 0.647(4) 3 d DS T P A 1
N11A N 0.6131(5) 0.2403(4) 0.6474(8) 0.0214(19) Uani 0.647(4) 1 d D . P A 1
N21A N 0.6168(5) 0.2509(4) 0.5197(8) 0.0205(18) Uani 0.647(4) 1 d D . P A 1
C11A C 0.5769(13) 0.1862(7) 0.4566(11) 0.030(3) Uani 0.647(4) 1 d D . P A 1
H11A H 0.5718 0.1800 0.3679 0.036 Uiso 0.647(4) 1 calc R U P A 1
C21A C 0.5469(7) 0.1334(5) 0.5427(11) 0.029(3) Uani 0.647(4) 1 d D . P A 1
H21A H 0.5159 0.0828 0.5289 0.034 Uiso 0.647(4) 1 calc R U P A 1
C31A C 0.5718(10) 0.1702(6) 0.6603(9) 0.026(3) Uani 0.647(4) 1 d D . P A 1
H31A H 0.5595 0.1462 0.7395 0.031 Uiso 0.647(4) 1 calc R U P A 1
Cu2A Cu 0.6667 0.3333 0.25005(18) 0.0248(6) Uani 0.647(4) 3 d DS T P A 1
P2A P 0.6667 0.3333 -0.0540(3) 0.0183(9) Uani 0.647(4) 3 d DS T P A 1
N12A N 0.5746(4) 0.2797(5) 0.1448(8) 0.024(2) Uani 0.647(4) 1 d D . P A 1
N22A N 0.5839(4) 0.2846(5) 0.0160(8) 0.025(2) Uani 0.647(4) 1 d D . P A 1
C12A C 0.5187(7) 0.2451(11) -0.0452(10) 0.030(4) Uani 0.647(4) 1 d D . P A 1
H12A H 0.5115 0.2405 -0.1338 0.036 Uiso 0.647(4) 1 calc R U P A 1
C22A C 0.4671(5) 0.2140(7) 0.0436(11) 0.028(3) Uani 0.647(4) 1 d D . P A 1
H22A H 0.4162 0.1836 0.0311 0.033 Uiso 0.647(4) 1 calc R U P A 1
C32A C 0.5047(6) 0.2366(10) 0.1600(9) 0.022(3) Uani 0.647(4) 1 d D . P A 1
H32A H 0.4818 0.2219 0.2399 0.027 Uiso 0.647(4) 1 calc R U P A 1
Cu1B Cu 0.6667 0.3333 -0.1275(5) 0.0317(12) Uiso 0.353(4) 3 d DS . P A 2
P1B P 0.6667 0.3333 0.1761(8) 0.0235(17) Uiso 0.353(4) 3 d DS . P A 2
N11B N 0.5739(6) 0.2816(12) -0.0215(12) 0.027(6) Uiso 0.353(4) 1 d D . P A 2
N21B N 0.5840(6) 0.2850(11) 0.1067(13) 0.025(5) Uiso 0.353(4) 1 d D . P A 2
C11B C 0.5188(9) 0.251(3) 0.1697(19) 0.043(11) Uiso 0.353(4) 1 d D . P A 2
H11B H 0.5122 0.2509 0.2583 0.052 Uiso 0.353(4) 1 calc R U P A 2
C21B C 0.4663(8) 0.2195(14) 0.0837(18) 0.030(7) Uiso 0.353(4) 1 d D . P A 2
H21B H 0.4155 0.1900 0.0976 0.036 Uiso 0.353(4) 1 calc R U P A 2
C31B C 0.5039(8) 0.240(2) -0.0340(18) 0.032(9) Uiso 0.353(4) 1 d D . P A 2
H31B H 0.4803 0.2242 -0.1133 0.038 Uiso 0.353(4) 1 calc R U P A 2
Cu2B Cu 0.6667 0.3333 0.3736(4) 0.0280(12) Uiso 0.353(4) 3 d DS . P A 2
P2B P 0.6667 0.3333 0.6769(8) 0.0275(18) Uiso 0.353(4) 3 d DS . P A 2
N12B N 0.6078(11) 0.2415(7) 0.4795(12) 0.026(5) Uiso 0.353(4) 1 d D . P A 2
N22B N 0.6169(12) 0.2513(6) 0.6071(12) 0.026(6) Uiso 0.353(4) 1 d D . P A 2
C12B C 0.582(3) 0.1864(9) 0.6712(18) 0.046(10) Uiso 0.353(4) 1 d D . P A 2
H12B H 0.5816 0.1801 0.7599 0.055 Uiso 0.353(4) 1 calc R U P A 2
C22B C 0.5483(12) 0.1341(8) 0.5856(16) 0.020(6) Uiso 0.353(4) 1 d D . P A 2
H22B H 0.5194 0.0832 0.5999 0.024 Uiso 0.353(4) 1 calc R U P A 2
C32B C 0.566(3) 0.1713(9) 0.4678(17) 0.029(8) Uiso 0.353(4) 1 d D . P A 2
H32B H 0.5482 0.1476 0.3891 0.035 Uiso 0.353(4) 1 calc R U P A 2
Cu3 Cu 0.0000 0.0000 0.57127(10) 0.0179(3) Uani 1 3 d DS T P . .
P3 P 0.0000 0.0000 0.2673(2) 0.0151(5) Uani 1 3 d DS T P . .
N13 N 0.0926(3) 0.0411(3) 0.4671(4) 0.0201(10) Uani 1 1 d D . . . .
N23 N 0.0826(2) 0.0358(3) 0.3383(4) 0.0181(9) Uani 1 1 d D . . . .
C13 C 0.1486(3) 0.0643(3) 0.2784(5) 0.0195(11) Uani 1 1 d D . . . .
H13 H 0.1561 0.0673 0.1898 0.023 Uiso 1 1 calc R U . . .
C23 C 0.2007(3) 0.0874(3) 0.3669(5) 0.0235(13) Uani 1 1 d D . . . .
H23 H 0.2517 0.1092 0.3543 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1628(3) 0.0719(3) 0.4837(5) 0.0238(13) Uani 1 1 d D . . . .
H33 H 0.1858 0.0827 0.5639 0.029 Uiso 1 1 calc R U . . .
P4 P 0.40422(9) 0.22198(10) 0.51428(17) 0.0296(4) Uani 1 1 d . . . . .
F14 F 0.4372(3) 0.2169(4) 0.6443(5) 0.0735(17) Uani 1 1 d . . . . .
F24 F 0.4039(3) 0.1515(3) 0.4662(7) 0.0802(19) Uani 1 1 d . . . . .
F34 F 0.3708(3) 0.2264(3) 0.3811(5) 0.0674(16) Uani 1 1 d . . . . .
F44 F 0.4042(3) 0.2920(3) 0.5592(7) 0.083(2) Uani 1 1 d . . . . .
F54 F 0.4841(2) 0.2706(3) 0.4590(5) 0.0547(13) Uani 1 1 d . . . . .
F64 F 0.3238(2) 0.1738(3) 0.5677(4) 0.0552(13) Uani 1 1 d . . . . .
Cl15 Cl 0.42794(14) 0.45242(13) 0.3496(2) 0.0614(6) Uani 1 1 d . . . . .
Cl25 Cl 0.54830(11) 0.44847(14) 0.1376(2) 0.0614(6) Uani 1 1 d . . . . .
C15 C 0.4088(5) 0.3972(5) 0.2130(11) 0.066(3) Uani 1 1 d . . . . .
H15A H 0.3606 0.3531 0.2231 0.079 Uiso 1 1 calc R U . . .
H15B H 0.4062 0.4243 0.1392 0.079 Uiso 1 1 calc R U . . .
C25 C 0.4616(5) 0.3757(6) 0.1885(12) 0.075(3) Uani 1 1 d . . . . .
H25A H 0.4422 0.3374 0.1230 0.090 Uiso 1 1 calc R U . . .
H25B H 0.4687 0.3542 0.2662 0.090 Uiso 1 1 calc R U . . .
Cl16 Cl 0.21444(10) 0.28106(13) 0.60058(18) 0.0534(6) Uani 1 1 d . . . . .
Cl26 Cl 0.11120(10) 0.21325(10) 0.34427(19) 0.0412(4) Uani 1 1 d . . . . .
C16 C 0.2473(4) 0.2810(4) 0.4475(7) 0.0407(17) Uani 1 1 d . . . . .
H16A H 0.2982 0.3213 0.4403 0.049 Uiso 1 1 calc R U . . .
H16B H 0.2470 0.2347 0.4335 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2016(4) 0.2898(4) 0.3482(7) 0.0405(17) Uani 1 1 d . . . . .
H26A H 0.2247 0.2954 0.2647 0.049 Uiso 1 1 calc R U . . .
H26B H 0.1994 0.3344 0.3655 0.049 Uiso 1 1 calc R U . . .
Cl17 Cl 0.58466(12) 0.63136(15) 0.3691(2) 0.0623(6) Uani 1 1 d D . . . .
Cl27 Cl 0.75909(11) 0.72184(11) 0.1009(2) 0.0491(5) Uani 1 1 d D . . . .
C17A C 0.6674(15) 0.6907(14) 0.285(3) 0.080(11) Uani 0.40(3) 1 d D U P B 3
H17A H 0.6699 0.7378 0.2694 0.096 Uiso 0.40(3) 1 calc R U P B 3
H17B H 0.7097 0.7000 0.3373 0.096 Uiso 0.40(3) 1 calc R U P B 3
C27A C 0.6719(10) 0.6623(15) 0.173(2) 0.065(9) Uani 0.40(3) 1 d D U P B 3
H27A H 0.6324 0.6569 0.1161 0.078 Uiso 0.40(3) 1 calc R U P B 3
H27B H 0.6663 0.6136 0.1860 0.078 Uiso 0.40(3) 1 calc R U P B 3
C17B C 0.6673(10) 0.6527(14) 0.286(2) 0.080(8) Uani 0.60(3) 1 d D U P B 4
H17C H 0.7089 0.6736 0.3448 0.096 Uiso 0.60(3) 1 calc R U P B 4
H17D H 0.6629 0.6078 0.2491 0.096 Uiso 0.60(3) 1 calc R U P B 4
C27B C 0.6792(11) 0.7012(13) 0.192(2) 0.079(7) Uani 0.60(3) 1 d D U P B 4
H27C H 0.6853 0.7466 0.2299 0.094 Uiso 0.60(3) 1 calc R U P B 4
H27D H 0.6363 0.6810 0.1361 0.094 Uiso 0.60(3) 1 calc R U P B 4


_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
Cu1A N11A 2.031(7) 2_655 ?
Cu1A N11A 2.031(7) . ?
Cu1A N11A 2.031(7) 3_665 ?
Cu1A P2A 2.087(4) 1_556 ?
P1A N21A 1.703(7) . ?
P1A N21A 1.703(7) 2_655 ?
P1A N21A 1.703(7) 3_665 ?
P1A Cu2A 2.106(4) . ?
N11A C31A 1.302(11) . ?
N11A N21A 1.371(10) . ?
N21A C11A 1.376(11) . ?
C11A C21A 1.335(12) . ?
C11A H11A 0.9500 . ?
C21A C31A 1.426(12) . ?
C21A H21A 0.9500 . ?
C31A H31A 0.9500 . ?
Cu2A N12A 2.034(7) 3_665 ?
Cu2A N12A 2.035(7) . ?
Cu2A N12A 2.035(7) 2_655 ?
P2A N22A 1.701(7) . ?
P2A N22A 1.701(7) 2_655 ?
P2A N22A 1.701(7) 3_665 ?
P2A Cu1A 2.087(4) 1_554 ?
N12A C32A 1.307(11) . ?
N12A N22A 1.378(10) . ?
N22A C12A 1.371(11) . ?
C12A C22A 1.343(12) . ?
C12A H12A 0.9500 . ?
C22A C32A 1.419(12) . ?
C22A H22A 0.9500 . ?
C32A H32A 0.9500 . ?
Cu1B N11B 2.046(10) 2_655 ?
Cu1B N11B 2.046(10) 3_665 ?
Cu1B N11B 2.046(10) . ?
Cu1B P2B 2.076(10) 1_554 ?
P1B N21B 1.695(10) . ?
P1B N21B 1.695(10) 2_655 ?
P1B N21B 1.695(10) 3_665 ?
P1B Cu2B 2.097(10) . ?
N11B C31B 1.302(13) . ?
N11B N21B 1.374(11) . ?
N21B C11B 1.374(13) . ?
C11B C21B 1.334(14) . ?
C11B H11B 0.9500 . ?
C21B C31B 1.429(13) . ?
C21B H21B 0.9500 . ?
C31B H31B 0.9500 . ?
Cu2B N12B 2.047(10) 2_655 ?
Cu2B N12B 2.047(10) 3_665 ?
Cu2B N12B 2.047(10) . ?
P2B N22B 1.691(10) . ?
P2B N22B 1.691(10) 2_655 ?
P2B N22B 1.691(10) 3_665 ?
P2B Cu1B 2.076(10) 1_556 ?
N12B C32B 1.305(13) . ?
N12B N22B 1.370(11) . ?
N22B C12B 1.374(13) . ?
C12B C22B 1.333(14) . ?
C12B H12B 0.9500 . ?
C22B C32B 1.427(13) . ?
C22B H22B 0.9500 . ?
C32B H32B 0.9500 . ?
Cu3 N13 2.034(5) 2 ?
Cu3 N13 2.034(5) . ?
Cu3 N13 2.034(5) 3 ?
Cu3 P3 2.081(2) 4 ?
P3 N23 1.700(4) 3 ?
P3 N23 1.700(4) 2 ?
P3 N23 1.700(4) . ?
P3 Cu3 2.081(2) 4_554 ?
N13 C33 1.307(7) . ?
N13 N23 1.380(6) . ?
N23 C13 1.373(7) . ?
C13 C23 1.344(8) . ?
C13 H13 0.9500 . ?
C23 C33 1.424(8) . ?
C23 H23 0.9500 . ?
C33 H33 0.9500 . ?
P4 F44 1.562(5) . ?
P4 F14 1.575(5) . ?
P4 F24 1.578(5) . ?
P4 F64 1.593(4) . ?
P4 F54 1.593(5) . ?
P4 F34 1.606(5) . ?
Cl15 C15 1.779(10) . ?
Cl25 C25 1.796(11) . ?
C15 C25 1.429(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
Cl16 C16 1.769(7) . ?
Cl26 C26 1.792(7) . ?
C16 C26 1.506(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
Cl17 C17A 1.807(14) . ?
Cl17 C17B 1.810(13) . ?
Cl27 C27A 1.806(13) . ?
Cl27 C27B 1.807(12) . ?
C17A C27A 1.357(19) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C17B C27B 1.357(18) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11A Cu1A N11A 94.2(4) 2_655 . ?
N11A Cu1A N11A 94.2(4) 2_655 3_665 ?
N11A Cu1A N11A 94.2(4) . 3_665 ?
N11A Cu1A P2A 122.2(3) 2_655 1_556 ?
N11A Cu1A P2A 122.2(3) . 1_556 ?
N11A Cu1A P2A 122.2(3) 3_665 1_556 ?
N21A P1A N21A 101.8(4) . 2_655 ?
N21A P1A N21A 101.8(4) . 3_665 ?
N21A P1A N21A 101.8(4) 2_655 3_665 ?
N21A P1A Cu2A 116.3(3) . . ?
N21A P1A Cu2A 116.3(3) 2_655 . ?
N21A P1A Cu2A 116.3(3) 3_665 . ?
C31A N11A N21A 104.0(7) . . ?
C31A N11A Cu1A 141.7(8) . . ?
N21A N11A Cu1A 114.1(6) . . ?
N11A N21A C11A 111.1(8) . . ?
N11A N21A P1A 124.3(6) . . ?
C11A N21A P1A 124.5(8) . . ?
C21A C11A N21A 107.6(9) . . ?
C21A C11A H11A 126.2 . . ?
N21A C11A H11A 126.2 . . ?
C11A C21A C31A 104.4(7) . . ?
C11A C21A H21A 127.8 . . ?
C31A C21A H21A 127.8 . . ?
N11A C31A C21A 112.8(8) . . ?
N11A C31A H31A 123.6 . . ?
C21A C31A H31A 123.6 . . ?
N12A Cu2A N12A 92.7(4) 3_665 . ?
N12A Cu2A N12A 92.7(4) 3_665 2_655 ?
N12A Cu2A N12A 92.7(4) . 2_655 ?
N12A Cu2A P1A 123.3(3) 3_665 . ?
N12A Cu2A P1A 123.3(3) . . ?
N12A Cu2A P1A 123.3(3) 2_655 . ?
N22A P2A N22A 102.4(4) . 2_655 ?
N22A P2A N22A 102.4(4) . 3_665 ?
N22A P2A N22A 102.4(4) 2_655 3_665 ?
N22A P2A Cu1A 115.9(3) . 1_554 ?
N22A P2A Cu1A 115.9(3) 2_655 1_554 ?
N22A P2A Cu1A 115.9(3) 3_665 1_554 ?
C32A N12A N22A 104.1(7) . . ?
C32A N12A Cu2A 139.5(8) . . ?
N22A N12A Cu2A 116.2(6) . . ?
C12A N22A N12A 111.2(8) . . ?
C12A N22A P2A 125.8(8) . . ?
N12A N22A P2A 122.9(7) . . ?
C22A C12A N22A 107.1(8) . . ?
C22A C12A H12A 126.4 . . ?
N22A C12A H12A 126.4 . . ?
C12A C22A C32A 105.2(7) . . ?
C12A C22A H22A 127.4 . . ?
C32A C22A H22A 127.4 . . ?
N12A C32A C22A 112.3(8) . . ?
N12A C32A H32A 123.8 . . ?
C22A C32A H32A 123.8 . . ?
N11B Cu1B N11B 92.7(5) 2_655 3_665 ?
N11B Cu1B N11B 92.7(5) 2_655 . ?
N11B Cu1B N11B 92.7(5) 3_665 . ?
N11B Cu1B P2B 123.4(4) 2_655 1_554 ?
N11B Cu1B P2B 123.4(4) 3_665 1_554 ?
N11B Cu1B P2B 123.4(4) . 1_554 ?
N21B P1B N21B 102.5(6) . 2_655 ?
N21B P1B N21B 102.5(6) . 3_665 ?
N21B P1B N21B 102.5(6) 2_655 3_665 ?
N21B P1B Cu2B 115.7(5) . . ?
N21B P1B Cu2B 115.7(5) 2_655 . ?
N21B P1B Cu2B 115.7(5) 3_665 . ?
C31B N11B N21B 103.4(11) . . ?
C31B N11B Cu1B 140.7(11) . . ?
N21B N11B Cu1B 115.7(9) . . ?
C11B N21B N11B 111.4(11) . . ?
C11B N21B P1B 124.9(12) . . ?
N11B N21B P1B 123.3(10) . . ?
C21B C11B N21B 107.5(12) . . ?
C21B C11B H11B 126.3 . . ?
N21B C11B H11B 126.3 . . ?
C11B C21B C31B 104.2(11) . . ?
C11B C21B H21B 127.9 . . ?
C31B C21B H21B 127.9 . . ?
N11B C31B C21B 113.1(12) . . ?
N11B C31B H31B 123.5 . . ?
C21B C31B H31B 123.5 . . ?
N12B Cu2B N12B 92.8(5) 2_655 3_665 ?
N12B Cu2B N12B 92.8(5) 2_655 . ?
N12B Cu2B N12B 92.8(5) 3_665 . ?
N12B Cu2B P1B 123.3(4) 2_655 . ?
N12B Cu2B P1B 123.3(4) 3_665 . ?
N12B Cu2B P1B 123.3(4) . . ?
N22B P2B N22B 102.2(6) . 2_655 ?
N22B P2B N22B 102.2(6) . 3_665 ?
N22B P2B N22B 102.2(6) 2_655 3_665 ?
N22B P2B Cu1B 116.0(5) . 1_556 ?
N22B P2B Cu1B 116.0(5) 2_655 1_556 ?
N22B P2B Cu1B 116.0(5) 3_665 1_556 ?
C32B N12B N22B 103.4(10) . . ?
C32B N12B Cu2B 141.2(11) . . ?
N22B N12B Cu2B 115.2(9) . . ?
N12B N22B C12B 111.9(11) . . ?
N12B N22B P2B 123.9(10) . . ?
C12B N22B P2B 124.1(11) . . ?
C22B C12B N22B 107.1(12) . . ?
C22B C12B H12B 126.5 . . ?
N22B C12B H12B 126.5 . . ?
C12B C22B C32B 104.6(11) . . ?
C12B C22B H22B 127.7 . . ?
C32B C22B H22B 127.7 . . ?
N12B C32B C22B 112.9(12) . . ?
N12B C32B H32B 123.5 . . ?
C22B C32B H32B 123.5 . . ?
N13 Cu3 N13 93.22(17) 2 . ?
N13 Cu3 N13 93.22(17) 2 3 ?
N13 Cu3 N13 93.22(17) . 3 ?
N13 Cu3 P3 122.95(12) 2 4 ?
N13 Cu3 P3 122.95(12) . 4 ?
N13 Cu3 P3 122.95(12) 3 4 ?
N23 P3 N23 101.8(2) 3 2 ?
N23 P3 N23 101.9(2) 3 . ?
N23 P3 N23 101.8(2) 2 . ?
N23 P3 Cu3 116.31(16) 3 4_554 ?
N23 P3 Cu3 116.31(16) 2 4_554 ?
N23 P3 Cu3 116.31(16) . 4_554 ?
C33 N13 N23 105.4(4) . . ?
C33 N13 Cu3 139.3(4) . . ?
N23 N13 Cu3 115.3(3) . . ?
C13 N23 N13 110.0(4) . . ?
C13 N23 P3 126.1(4) . . ?
N13 N23 P3 123.9(4) . . ?
C23 C13 N23 108.0(5) . . ?
C23 C13 H13 126.0 . . ?
N23 C13 H13 126.0 . . ?
C13 C23 C33 104.9(5) . . ?
C13 C23 H23 127.5 . . ?
C33 C23 H23 127.5 . . ?
N13 C33 C23 111.7(5) . . ?
N13 C33 H33 124.2 . . ?
C23 C33 H33 124.2 . . ?
F44 P4 F14 90.5(4) . . ?
F44 P4 F24 178.9(4) . . ?
F14 P4 F24 90.6(4) . . ?
F44 P4 F64 89.6(3) . . ?
F14 P4 F64 90.8(3) . . ?
F24 P4 F64 90.6(3) . . ?
F44 P4 F54 90.1(3) . . ?
F14 P4 F54 90.1(3) . . ?
F24 P4 F54 89.7(3) . . ?
F64 P4 F54 179.1(3) . . ?
F44 P4 F34 90.1(4) . . ?
F14 P4 F34 179.3(4) . . ?
F24 P4 F34 88.8(4) . . ?
F64 P4 F34 89.3(3) . . ?
F54 P4 F34 89.8(3) . . ?
C25 C15 Cl15 113.7(8) . . ?
C25 C15 H15A 108.8 . . ?
Cl15 C15 H15A 108.8 . . ?
C25 C15 H15B 108.8 . . ?
Cl15 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C25 Cl25 114.2(8) . . ?
C15 C25 H25A 108.7 . . ?
Cl25 C25 H25A 108.7 . . ?
C15 C25 H25B 108.7 . . ?
Cl25 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C26 C16 Cl16 111.4(5) . . ?
C26 C16 H16A 109.4 . . ?
Cl16 C16 H16A 109.4 . . ?
C26 C16 H16B 109.4 . . ?
Cl16 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C26 Cl26 111.6(5) . . ?
C16 C26 H26A 109.3 . . ?
Cl26 C26 H26A 109.3 . . ?
C16 C26 H26B 109.3 . . ?
Cl26 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C27A C17A Cl17 112.7(15) . . ?
C27A C17A H17A 109.1 . . ?
Cl17 C17A H17A 109.1 . . ?
C27A C17A H17B 109.1 . . ?
Cl17 C17A H17B 109.1 . . ?
H17A C17A H17B 107.8 . . ?
C17A C27A Cl27 109.5(13) . . ?
C17A C27A H27A 109.8 . . ?
Cl27 C27A H27A 109.8 . . ?
C17A C27A H27B 109.8 . . ?
Cl27 C27A H27B 109.8 . . ?
H27A C27A H27B 108.2 . . ?
C27B C17B Cl17 109.7(12) . . ?
C27B C17B H17C 109.7 . . ?
Cl17 C17B H17C 109.7 . . ?
C27B C17B H17D 109.7 . . ?
Cl17 C17B H17D 109.7 . . ?
H17C C17B H17D 108.2 . . ?
C17B C27B Cl27 111.8(12) . . ?
C17B C27B H27C 109.2 . . ?
Cl27 C27B H27C 109.2 . . ?
C17B C27B H27D 109.2 . . ?
Cl27 C27B H27D 109.2 . . ?
H27C C27B H27D 107.9 . . ?

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
C31A N11A N21A C11A 0.1(18) . . . . ?
Cu1A N11A N21A C11A -177.5(13) . . . . ?
C31A N11A N21A P1A -177.8(11) . . . . ?
Cu1A N11A N21A P1A 4.6(11) . . . . ?
N21A P1A N21A N11A 49.5(8) 2_655 . . . ?
N21A P1A N21A N11A -55.4(8) 3_665 . . . ?
Cu2A P1A N21A N11A 177.0(7) . . . . ?
N21A P1A N21A C11A -128.1(17) 2_655 . . . ?
N21A P1A N21A C11A 127.0(17) 3_665 . . . ?
Cu2A P1A N21A C11A -0.6(16) . . . . ?
N11A N21A C11A C21A 0(2) . . . . ?
P1A N21A C11A C21A 178.4(11) . . . . ?
N21A C11A C21A C31A -1(2) . . . . ?
N21A N11A C31A C21A -0.6(18) . . . . ?
Cu1A N11A C31A C21A 175.8(10) . . . . ?
C11A C21A C31A N11A 1(2) . . . . ?
C32A N12A N22A C12A 1.2(17) . . . . ?
Cu2A N12A N22A C12A 178.5(12) . . . . ?
C32A N12A N22A P2A -178.3(11) . . . . ?
Cu2A N12A N22A P2A -1.0(13) . . . . ?
N22A P2A N22A C12A -125.9(16) 2_655 . . . ?
N22A P2A N22A C12A 128.3(16) 3_665 . . . ?
Cu1A P2A N22A C12A 1.2(16) 1_554 . . . ?
N22A P2A N22A N12A 53.5(9) 2_655 . . . ?
N22A P2A N22A N12A -52.3(9) 3_665 . . . ?
Cu1A P2A N22A N12A -179.4(8) 1_554 . . . ?
N12A N22A C12A C22A 0(2) . . . . ?
P2A N22A C12A C22A 179.0(11) . . . . ?
N22A C12A C22A C32A 0(2) . . . . ?
N22A N12A C32A C22A -1.5(17) . . . . ?
Cu2A N12A C32A C22A -177.7(10) . . . . ?
C12A C22A C32A N12A 1(2) . . . . ?
C31B N11B N21B C11B -7(4) . . . . ?
Cu1B N11B N21B C11B 178(3) . . . . ?
C31B N11B N21B P1B 180(3) . . . . ?
Cu1B N11B N21B P1B 4(3) . . . . ?
N21B P1B N21B C11B 132(4) 2_655 . . . ?
N21B P1B N21B C11B -122(4) 3_665 . . . ?
Cu2B P1B N21B C11B 5(4) . . . . ?
N21B P1B N21B N11B -56(2) 2_655 . . . ?
N21B P1B N21B N11B 50.4(19) 3_665 . . . ?
Cu2B P1B N21B N11B 177.4(19) . . . . ?
N11B N21B C11B C21B 6(5) . . . . ?
P1B N21B C11B C21B 180(2) . . . . ?
N21B C11B C21B C31B -3(5) . . . . ?
N21B N11B C31B C21B 4(5) . . . . ?
Cu1B N11B C31B C21B 179(2) . . . . ?
C11B C21B C31B N11B -1(5) . . . . ?
C32B N12B N22B C12B 2(5) . . . . ?
Cu2B N12B N22B C12B -174(3) . . . . ?
C32B N12B N22B P2B -179(3) . . . . ?
Cu2B N12B N22B P2B 5(3) . . . . ?
N22B P2B N22B N12B -56.2(19) 2_655 . . . ?
N22B P2B N22B N12B 49(2) 3_665 . . . ?
Cu1B P2B N22B N12B 176.6(19) 1_556 . . . ?
N22B P2B N22B C12B 123(4) 2_655 . . . ?
N22B P2B N22B C12B -132(4) 3_665 . . . ?
Cu1B P2B N22B C12B -5(4) 1_556 . . . ?
N12B N22B C12B C22B -1(5) . . . . ?
P2B N22B C12B C22B 180(3) . . . . ?
N22B C12B C22B C32B 0(5) . . . . ?
N22B N12B C32B C22B -2(5) . . . . ?
Cu2B N12B C32B C22B 172(2) . . . . ?
C12B C22B C32B N12B 1(6) . . . . ?
C33 N13 N23 C13 -0.1(6) . . . . ?
Cu3 N13 N23 C13 -179.3(4) . . . . ?
C33 N13 N23 P3 -179.2(4) . . . . ?
Cu3 N13 N23 P3 1.6(6) . . . . ?
N23 P3 N23 C13 127.5(6) 3 . . . ?
N23 P3 N23 C13 -127.5(6) 2 . . . ?
Cu3 P3 N23 C13 0.0(5) 4_554 . . . ?
N23 P3 N23 N13 -53.5(4) 3 . . . ?
N23 P3 N23 N13 51.5(4) 2 . . . ?
Cu3 P3 N23 N13 179.0(4) 4_554 . . . ?
N13 N23 C13 C23 0.4(6) . . . . ?
P3 N23 C13 C23 179.6(4) . . . . ?
N23 C13 C23 C33 -0.6(7) . . . . ?
N23 N13 C33 C23 -0.3(7) . . . . ?
Cu3 N13 C33 C23 178.6(5) . . . . ?
C13 C23 C33 N13 0.5(7) . . . . ?
Cl15 C15 C25 Cl25 -70.1(11) . . . . ?
Cl16 C16 C26 Cl26 -65.6(7) . . . . ?
Cl17 C17A C27A Cl27 -176(2) . . . . ?
Cl17 C17B C27B Cl27 -177.5(13) . . . . ?

_refine_diff_density_max         2.356
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_l0137a
_database_code_depnum_ccdc_archive 'CCDC 1427174'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H9 Cu N6 P, F6 P'
_chemical_formula_sum            'C9 H9 Cu F6 N6 P2'
_chemical_formula_weight         440.70

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.9578(8)
_cell_length_b                   12.7183(14)
_cell_length_c                   13.2817(8)
_cell_angle_alpha                87.521(3)
_cell_angle_beta                 88.058(3)
_cell_angle_gamma                84.097(4)
_cell_volume                     2006.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18697
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      27.66


loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0115457 -0.0763512 0.0234644 -0.0511499 0.0157493 0.0601864
-0.0661343 -0.0151971 -0.0394417
'Nonius RMAT' 0.0094202 -0.0763389 0.0237579 -0.0569234 0.0158018 0.0560701
-0.0615983 -0.0152044 -0.0449481

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.303
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5236
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   TWINABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38040
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.0636
_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       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.535
_diffrn_reflns_theta_max         27.704
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17156
_reflns_number_gt                11100
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, TWINABS-2012/1, Squeeze'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 4-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1114P)²+0.4765P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4006 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17156
_refine_ls_number_parameters     1053
_refine_ls_number_restraints     9151
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1987
_refine_ls_wR_factor_gt          0.1768
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.709
_refine_ls_shift/su_max          0.005
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.87668(15) 0.22391(14) 0.87983(13) 0.0303(4) Uani 0.8872(19) 1 d D . P
A 1
P1A P 1.0211(3) 0.0883(3) 1.0486(2) 0.0337(7) Uani 0.8872(19) 1 d D . P A 1
N11A N 1.0875(6) 0.1817(7) 0.9828(6) 0.032(2) Uani 0.8872(19) 1 d D . P A 1
N21A N 1.0373(6) 0.2453(7) 0.9072(6) 0.031(2) Uani 0.8872(19) 1 d D . P A 1
C11A C 1.1145(10) 0.3052(12) 0.8725(11) 0.039(3) Uani 0.8872(19) 1 d D . P A 1
H11A H 1.1043 0.3571 0.8192 0.047 Uiso 0.8872(19) 1 calc R U P A 1
C21A C 1.2138(10) 0.2814(14) 0.9253(11) 0.053(4) Uani 0.8872(19) 1 d D . P A 1
H21A H 1.2815 0.3141 0.9152 0.064 Uiso 0.8872(19) 1 calc R U P A 1
C31A C 1.1948(7) 0.2047(11) 0.9919(9) 0.042(3) Uani 0.8872(19) 1 d D . P A 1
H31A H 1.2473 0.1713 1.0383 0.050 Uiso 0.8872(19) 1 calc R U P A 1
N31A N 0.9019(7) 0.1567(7) 1.0917(5) 0.032(2) Uani 0.8872(19) 1 d D . P A 1
N41A N 0.8351(7) 0.2240(7) 1.0296(5) 0.035(2) Uani 0.8872(19) 1 d D . P A 1
C41A C 0.7490(9) 0.2606(9) 1.0861(8) 0.049(4) Uani 0.8872(19) 1 d D . P A 1
H41A H 0.6872 0.3069 1.0625 0.059 Uiso 0.8872(19) 1 calc R U P A 1
C51A C 0.7605(12) 0.2222(11) 1.1854(8) 0.048(4) Uani 0.8872(19) 1 d D . P A 1
H51A H 0.7102 0.2378 1.2410 0.057 Uiso 0.8872(19) 1 calc R U P A 1
C61A C 0.8550(14) 0.1603(15) 1.1864(8) 0.059(5) Uani 0.8872(19) 1 d D . P A 1
H61A H 0.8861 0.1235 1.2443 0.071 Uiso 0.8872(19) 1 calc R U P A 1
N51A N 0.9716(8) 0.0200(6) 0.9561(6) 0.036(2) Uani 0.8872(19) 1 d D . P A 1
N61A N 0.9065(8) 0.0653(5) 0.8808(6) 0.030(2) Uani 0.8872(19) 1 d D . P A 1
C71A C 0.8808(15) -0.0124(8) 0.8280(10) 0.043(4) Uani 0.8872(19) 1 d D . P A 1
H71A H 0.8342 -0.0044 0.7710 0.051 Uiso 0.8872(19) 1 calc R U P A 1
C81A C 0.931(3) -0.1083(8) 0.866(2) 0.062(4) Uani 0.8872(19) 1 d D . P A 1
H81A H 0.9261 -0.1763 0.8409 0.075 Uiso 0.8872(19) 1 calc R U P A 1
C91A C 0.9855(14) -0.0860(8) 0.9451(9) 0.055(4) Uani 0.8872(19) 1 d D . P A 1
H91A H 1.0281 -0.1359 0.9876 0.066 Uiso 0.8872(19) 1 calc R U P A 1
Cu2A Cu 0.62369(15) 0.43155(13) 0.60260(12) 0.0343(4) Uani 0.8872(19) 1 d D . P
A 1
P2A P 0.7796(3) 0.3049(2) 0.7684(2) 0.0260(6) Uani 0.8872(19) 1 d D . P A 1
N12A N 0.7598(8) 0.4373(5) 0.7787(6) 0.030(2) Uani 0.8872(19) 1 d D . P A 1
N22A N 0.6929(8) 0.5018(6) 0.7162(6) 0.035(2) Uani 0.8872(19) 1 d D . P A 1
C12A C 0.6961(13) 0.5969(7) 0.7492(10) 0.051(4) Uani 0.8872(19) 1 d D . P A 1
H12A H 0.6578 0.6593 0.7198 0.061 Uiso 0.8872(19) 1 calc R U P A 1
C22A C 0.7634(14) 0.5942(8) 0.8338(9) 0.048(5) Uani 0.8872(19) 1 d D . P A 1
H22A H 0.7784 0.6527 0.8715 0.057 Uiso 0.8872(19) 1 calc R U P A 1
C32A C 0.8015(17) 0.4949(9) 0.8503(11) 0.045(4) Uani 0.8872(19) 1 d D . P A 1
H32A H 0.8497 0.4679 0.9028 0.054 Uiso 0.8872(19) 1 calc R U P A 1
N32A N 0.8286(7) 0.2962(7) 0.6485(5) 0.029(2) Uani 0.8872(19) 1 d D . P A 1
N42A N 0.7743(6) 0.3496(7) 0.5693(6) 0.030(2) Uani 0.8872(19) 1 d D . P A 1
C42A C 0.8383(16) 0.326(2) 0.4897(8) 0.053(4) Uani 0.8872(19) 1 d D . P A 1
H42A H 0.8229 0.3518 0.4230 0.063 Uiso 0.8872(19) 1 calc R U P A 1
C52A C 0.9318(15) 0.256(2) 0.5161(8) 0.051(4) Uani 0.8872(19) 1 d D . P A 1
H52A H 0.9891 0.2263 0.4717 0.061 Uiso 0.8872(19) 1 calc R U P A 1
C62A C 0.9249(9) 0.2409(13) 0.6153(7) 0.036(3) Uani 0.8872(19) 1 d D . P A 1
H62A H 0.9777 0.1987 0.6558 0.043 Uiso 0.8872(19) 1 calc R U P A 1
N52A N 0.6500(6) 0.2702(6) 0.7607(6) 0.0228(19) Uani 0.8872(19) 1 d D . P A 1
N62A N 0.5738(6) 0.3121(6) 0.6922(5) 0.026(2) Uani 0.8872(19) 1 d D . P A 1
C72A C 0.4859(8) 0.2596(9) 0.7063(8) 0.038(3) Uani 0.8872(19) 1 d D . P A 1
H72A H 0.4194 0.2720 0.6686 0.045 Uiso 0.8872(19) 1 calc R U P A 1
C82A C 0.5025(9) 0.1830(10) 0.7840(9) 0.043(3) Uani 0.8872(19) 1 d D . P A 1
H82A H 0.4521 0.1338 0.8079 0.052 Uiso 0.8872(19) 1 calc R U P A 1
C92A C 0.6023(9) 0.1934(10) 0.8169(9) 0.033(3) Uani 0.8872(19) 1 d D . P A 1
H92A H 0.6366 0.1535 0.8717 0.039 Uiso 0.8872(19) 1 calc R U P A 1
Cu3A Cu 0.36738(19) 0.69489(15) 0.36474(14) 0.0510(5) Uani 0.8872(19) 1 d D . P
A 1
P3A P 0.5205(3) 0.5307(2) 0.5074(2) 0.0330(7) Uani 0.8872(19) 1 d D . P A 1
N13A N 0.5838(7) 0.6321(6) 0.4536(6) 0.033(2) Uani 0.8872(19) 1 d D . P A 1
N23A N 0.5299(7) 0.7093(7) 0.3920(7) 0.040(3) Uani 0.8872(19) 1 d D . P A 1
C13A C 0.6014(11) 0.7796(11) 0.3724(13) 0.063(5) Uani 0.8872(19) 1 d D . P A 1
H13A H 0.5876 0.8414 0.3301 0.075 Uiso 0.8872(19) 1 calc R U P A 1
C23A C 0.7006(12) 0.7502(12) 0.4228(13) 0.084(7) Uani 0.8872(19) 1 d D . P A 1
H23A H 0.7651 0.7881 0.4223 0.101 Uiso 0.8872(19) 1 calc R U P A 1
C33A C 0.6879(10) 0.6602(10) 0.4709(9) 0.060(4) Uani 0.8872(19) 1 d D . P A 1
H33A H 0.7426 0.6208 0.5114 0.072 Uiso 0.8872(19) 1 calc R U P A 1
N33A N 0.4065(7) 0.5942(7) 0.5646(5) 0.042(3) Uani 0.8872(19) 1 d D . P A 1
N43A N 0.3340(8) 0.6673(8) 0.5148(5) 0.050(3) Uani 0.8872(19) 1 d D . P A 1
C43A C 0.2674(15) 0.7105(14) 0.5842(9) 0.093(7) Uani 0.8872(19) 1 d D . P A 1
H43A H 0.2131 0.7694 0.5729 0.112 Uiso 0.8872(19) 1 calc R U P A 1
C53A C 0.2868(13) 0.6589(12) 0.6771(9) 0.066(5) Uani 0.8872(19) 1 d D . P A 1
H53A H 0.2450 0.6715 0.7382 0.079 Uiso 0.8872(19) 1 calc R U P A 1
C63A C 0.3744(10) 0.5892(11) 0.6636(7) 0.049(4) Uani 0.8872(19) 1 d D . P A 1
H63A H 0.4092 0.5433 0.7143 0.058 Uiso 0.8872(19) 1 calc R U P A 1
N53A N 0.4643(7) 0.4810(6) 0.4086(6) 0.031(2) Uani 0.8872(19) 1 d D . P A 1
N63A N 0.3982(8) 0.5395(6) 0.3400(6) 0.032(2) Uani 0.8872(19) 1 d D . P A 1
C73A C 0.3740(12) 0.4716(8) 0.2748(9) 0.049(4) Uani 0.8872(19) 1 d D . P A 1
H73A H 0.3278 0.4894 0.2185 0.058 Uiso 0.8872(19) 1 calc R U P A 1
C83A C 0.4238(12) 0.3709(8) 0.2979(10) 0.050(4) Uani 0.8872(19) 1 d D . P A 1
H83A H 0.4182 0.3088 0.2619 0.060 Uiso 0.8872(19) 1 calc R U P A 1
C93A C 0.4809(15) 0.3788(8) 0.3802(10) 0.045(4) Uani 0.8872(19) 1 d D . P A 1
H93A H 0.5257 0.3229 0.4138 0.054 Uiso 0.8872(19) 1 calc R U P A 1
Cu4A Cu 0.11964(19) 0.98853(15) 0.14838(13) 0.0530(5) Uani 0.8872(19) 1 d D . P
A 1
P4A P 0.2700(3) 0.8069(3) 0.2769(2) 0.0495(10) Uani 0.8872(19) 1 d D . P A 1
N14A N 0.2666(8) 0.9321(5) 0.3150(6) 0.039(3) Uani 0.8872(19) 1 d D . P A 1
N24A N 0.2080(10) 1.0180(7) 0.2686(7) 0.051(3) Uani 0.8872(19) 1 d D . P A 1
C14A C 0.2310(14) 1.1005(8) 0.3176(9) 0.046(4) Uani 0.8872(19) 1 d D . P A 1
H14A H 0.2025 1.1716 0.3022 0.055 Uiso 0.8872(19) 1 calc R U P A 1
C24A C 0.3032(13) 1.0678(9) 0.3954(10) 0.056(4) Uani 0.8872(19) 1 d D . P A 1
H24A H 0.3341 1.1120 0.4408 0.068 Uiso 0.8872(19) 1 calc R U P A 1
C34A C 0.3205(11) 0.9647(8) 0.3940(8) 0.045(3) Uani 0.8872(19) 1 d D . P A 1
H34A H 0.3637 0.9201 0.4407 0.055 Uiso 0.8872(19) 1 calc R U P A 1
N34A N 0.3087(10) 0.8215(8) 0.1547(6) 0.068(5) Uani 0.8872(19) 1 d D . P A 1
N44A N 0.2562(11) 0.8967(10) 0.0905(6) 0.086(6) Uani 0.8872(19) 1 d D . P A 1
C44A C 0.309(2) 0.8831(17) 0.0032(9) 0.131(14) Uani 0.8872(19) 1 d D . P A 1
H44A H 0.2937 0.9261 -0.0559 0.157 Uiso 0.8872(19) 1 calc R U P A 1
C54A C 0.3916(18) 0.7971(15) 0.0090(9) 0.111(12) Uani 0.8872(19) 1 d D . P A 1
H54A H 0.4353 0.7664 -0.0453 0.133 Uiso 0.8872(19) 1 calc R U P A 1
C64A C 0.3963(17) 0.7673(17) 0.1047(10) 0.104(11) Uani 0.8872(19) 1 d D . P A 1
H64A H 0.4511 0.7168 0.1340 0.125 Uiso 0.8872(19) 1 calc R U P A 1
N54A N 0.1329(7) 0.7916(7) 0.2687(8) 0.049(3) Uani 0.8872(19) 1 d D . P A 1
N64A N 0.0578(8) 0.8624(7) 0.2192(7) 0.055(3) Uani 0.8872(19) 1 d D . P A 1
C74A C -0.0392(10) 0.8228(11) 0.2302(12) 0.073(6) Uani 0.8872(19) 1 d D . P A 1
H74A H -0.1086 0.8568 0.2070 0.088 Uiso 0.8872(19) 1 calc R U P A 1
C84A C -0.0265(11) 0.7239(9) 0.2805(12) 0.065(5) Uani 0.8872(19) 1 d D . P A 1
H84A H -0.0829 0.6774 0.2939 0.078 Uiso 0.8872(19) 1 calc R U P A 1
C94A C 0.0793(12) 0.7083(11) 0.3056(16) 0.063(6) Uani 0.8872(19) 1 d D . P A 1
H94A H 0.1127 0.6488 0.3433 0.075 Uiso 0.8872(19) 1 calc R U P A 1
Cu1B Cu 1.0668(12) 0.0491(12) 1.0859(11) 0.050 Uiso 0.1128(19) 1 d D U P A 2
P1B P 0.917(2) 0.176(2) 0.9144(16) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N11B N 1.050(3) 0.208(4) 0.923(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N21B N 1.120(3) 0.169(4) 0.998(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
C11B C 1.216(4) 0.207(8) 0.976(8) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H11B H 1.2852 0.1836 1.0064 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C21B C 1.202(6) 0.286(10) 0.900(9) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H21B H 1.2560 0.3321 0.8762 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C31B C 1.099(7) 0.285(10) 0.869(10) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H31B H 1.0654 0.3295 0.8166 0.060 Uiso 0.1128(19) 1 calc R U P A 2
N31B N 0.867(3) 0.191(4) 1.034(2) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N41B N 0.916(3) 0.135(4) 1.114(2) 0.050 Uiso 0.1128(19) 1 d D U P A 2
C41B C 0.851(8) 0.161(10) 1.192(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H41B H 0.8556 0.1262 1.2568 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C51B C 0.773(9) 0.247(8) 1.167(4) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H51B H 0.7187 0.2821 1.2105 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C61B C 0.791(7) 0.268(6) 1.070(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H61B H 0.7562 0.3269 1.0323 0.060 Uiso 0.1128(19) 1 calc R U P A 2
N51B N 0.935(4) 0.044(2) 0.908(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N61B N 1.006(5) -0.020(2) 0.968(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
C71B C 1.008(8) -0.114(3) 0.931(6) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H71B H 1.0599 -0.1729 0.9494 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C81B C 0.925(16) -0.115(4) 0.861(14) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H81B H 0.9044 -0.1746 0.8276 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C91B C 0.879(12) -0.017(4) 0.850(11) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H91B H 0.8178 0.0072 0.8083 0.060 Uiso 0.1128(19) 1 calc R U P A 2
Cu2B Cu 0.8192(12) 0.2602(12) 0.8049(10) 0.050 Uiso 0.1128(19) 1 d D U P A 2
P2B P 0.676(2) 0.399(2) 0.6358(16) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N12B N 0.731(5) 0.4664(16) 0.725(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N22B N 0.786(5) 0.4188(15) 0.806(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
C12B C 0.806(16) 0.496(2) 0.863(8) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H12B H 0.8369 0.4866 0.9286 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C22B C 0.777(13) 0.593(2) 0.815(8) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H22B H 0.7925 0.6608 0.8348 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C32B C 0.722(11) 0.5729(17) 0.735(7) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H32B H 0.6819 0.6239 0.6912 0.060 Uiso 0.1128(19) 1 calc R U P A 2
N32B N 0.790(4) 0.323(4) 0.5923(16) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N42B N 0.866(3) 0.269(5) 0.6559(16) 0.050 Uiso 0.1128(19) 1 d D U P A 2
C42B C 0.949(8) 0.230(14) 0.598(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H42B H 1.0131 0.1863 0.6212 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C52B C 0.932(12) 0.263(19) 0.498(4) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H52B H 0.9798 0.2448 0.4412 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C62B C 0.836(11) 0.323(16) 0.497(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H62B H 0.8042 0.3608 0.4399 0.060 Uiso 0.1128(19) 1 calc R U P A 2
N52B N 0.609(2) 0.309(4) 0.704(4) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N62B N 0.660(2) 0.238(4) 0.773(4) 0.050 Uiso 0.1128(19) 1 d D U P A 2
C72B C 0.580(4) 0.181(9) 0.807(9) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H72B H 0.5913 0.1239 0.8553 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C82B C 0.478(3) 0.217(7) 0.764(9) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H82B H 0.4098 0.1847 0.7716 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C92B C 0.496(2) 0.303(6) 0.711(7) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H92B H 0.4397 0.3532 0.6828 0.060 Uiso 0.1128(19) 1 calc R U P A 2
Cu3B Cu 0.5830(12) 0.5013(10) 0.5423(10) 0.050 Uiso 0.1128(19) 1 d D U P A 2
P3B P 0.441(2) 0.6795(17) 0.4055(17) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N13B N 0.579(2) 0.691(3) 0.413(4) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N23B N 0.650(2) 0.625(3) 0.471(4) 0.050 Uiso 0.1128(19) 1 d D U P A 2
C13B C 0.749(3) 0.659(5) 0.457(7) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H13B H 0.8187 0.6212 0.4764 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C23B C 0.739(5) 0.759(6) 0.410(10) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H23B H 0.7931 0.8087 0.4044 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C33B C 0.637(5) 0.771(9) 0.374(12) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H33B H 0.6083 0.8257 0.3275 0.060 Uiso 0.1128(19) 1 calc R U P A 2
N33B N 0.400(4) 0.673(3) 0.528(2) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N43B N 0.452(4) 0.601(3) 0.5956(18) 0.050 Uiso 0.1128(19) 1 d D U P A 2
C43B C 0.405(7) 0.623(6) 0.684(2) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H43B H 0.4235 0.5853 0.7452 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C53B C 0.325(7) 0.711(6) 0.675(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H53B H 0.2753 0.7389 0.7262 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C63B C 0.334(7) 0.746(5) 0.581(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H63B H 0.2993 0.8115 0.5540 0.060 Uiso 0.1128(19) 1 calc R U P A 2
N53B N 0.439(4) 0.554(2) 0.373(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N63B N 0.498(5) 0.469(2) 0.420(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
C73B C 0.489(13) 0.389(4) 0.364(9) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H73B H 0.5285 0.3206 0.3737 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C83B C 0.414(10) 0.418(4) 0.287(7) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H83B H 0.3921 0.3736 0.2369 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C93B C 0.379(9) 0.518(4) 0.299(7) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H93B H 0.3210 0.5580 0.2627 0.060 Uiso 0.1128(19) 1 calc R U P A 2
Cu4B Cu 0.3326(12) 0.7895(10) 0.3209(11) 0.050 Uiso 0.1128(19) 1 d D U P A 2
P4B P 0.1740(19) 0.9456(18) 0.1752(17) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N14B N 0.228(5) 1.0011(17) 0.273(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N24B N 0.297(4) 0.9456(16) 0.342(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
C14B C 0.307(9) 1.013(3) 0.413(4) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H14B H 0.3343 0.9940 0.4779 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C24B C 0.271(9) 1.115(2) 0.378(5) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H24B H 0.2749 1.1786 0.4124 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C34B C 0.229(11) 1.1060(17) 0.289(6) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H34B H 0.2049 1.1627 0.2432 0.060 Uiso 0.1128(19) 1 calc R U P A 2
N34B N 0.290(3) 0.885(5) 0.1192(18) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N44B N 0.367(3) 0.818(4) 0.1713(16) 0.050 Uiso 0.1128(19) 1 d D U P A 2
C44B C 0.435(8) 0.774(8) 0.101(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H44B H 0.4866 0.7136 0.1121 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C54B C 0.419(7) 0.830(8) 0.009(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H54B H 0.4636 0.8207 -0.0507 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C64B C 0.330(7) 0.898(9) 0.023(3) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H64B H 0.2983 0.9479 -0.0264 0.060 Uiso 0.1128(19) 1 calc R U P A 2
N54B N 0.116(2) 0.843(3) 0.231(4) 0.050 Uiso 0.1128(19) 1 d D U P A 2
N64B N 0.171(2) 0.769(3) 0.295(4) 0.050 Uiso 0.1128(19) 1 d D U P A 2
C74B C 0.105(7) 0.693(8) 0.307(13) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H74B H 0.1216 0.6299 0.3469 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C84B C 0.006(6) 0.719(6) 0.255(9) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H84B H -0.0534 0.6753 0.2488 0.060 Uiso 0.1128(19) 1 calc R U P A 2
C94B C 0.011(4) 0.815(6) 0.217(9) 0.050 Uiso 0.1128(19) 1 d D U P A 2
H94B H -0.0486 0.8581 0.1850 0.060 Uiso 0.1128(19) 1 calc R U P A 2
P5 P 0.4726(3) 0.4672(3) 0.9717(3) 0.0565(10) Uani 1 1 d D . . . .
F15A F 0.4492(14) 0.3629(10) 1.0289(13) 0.091(7) Uiso 0.53(2) 1 d D . P B 3
F25A F 0.5045(14) 0.5203(14) 1.0702(9) 0.091(7) Uiso 0.53(2) 1 d D . P B 3
F35A F 0.4945(12) 0.5757(9) 0.9101(12) 0.074(6) Uiso 0.53(2) 1 d D . P B 3
F45A F 0.4369(13) 0.4215(12) 0.8696(7) 0.062(5) Uiso 0.53(2) 1 d D . P B 3
F55A F 0.5988(7) 0.4253(9) 0.9517(11) 0.050(4) Uiso 0.53(2) 1 d D . P B 3
F65A F 0.3466(8) 0.5168(12) 0.9888(15) 0.105(7) Uiso 0.53(2) 1 d D . P B 3
F15B F 0.4442(17) 0.3488(9) 0.9991(17) 0.104(10) Uiso 0.47(2) 1 d D . P B 4
F25B F 0.5468(18) 0.456(2) 1.0700(12) 0.154(13) Uiso 0.47(2) 1 d D . P B 4
F35B F 0.5062(19) 0.5809(10) 0.9479(19) 0.157(15) Uiso 0.47(2) 1 d D . P B 4
F45B F 0.3933(16) 0.4686(19) 0.8795(11) 0.097(8) Uiso 0.47(2) 1 d D . P B 4
F55B F 0.5760(14) 0.4185(15) 0.9072(17) 0.103(8) Uiso 0.47(2) 1 d D . P B 4
F65B F 0.3697(14) 0.5092(15) 1.0411(16) 0.117(9) Uiso 0.47(2) 1 d D . P B 4
P6 P 0.0632(3) 0.3869(3) 0.2364(2) 0.0468(8) Uani 1 1 d D . . . .
F16A F -0.007(2) 0.428(2) 0.1404(14) 0.17(3) Uiso 0.291(13) 1 d D . P C 5
F26A F 0.048(2) 0.5008(10) 0.2775(19) 0.128(16) Uiso 0.291(13) 1 d D . P C 5
F36A F 0.1277(15) 0.3424(17) 0.3331(10) 0.047(7) Uiso 0.291(13) 1 d D . P C 5
F46A F 0.0776(18) 0.2717(10) 0.1940(15) 0.067(9) Uiso 0.291(13) 1 d D . P C 5
F56A F -0.0528(11) 0.3602(18) 0.2887(15) 0.074(9) Uiso 0.291(13) 1 d D . P C 5
F66A F 0.1745(13) 0.409(2) 0.1771(16) 0.103(13) Uiso 0.291(13) 1 d D . P C 5
F16B F -0.0076(8) 0.3962(10) 0.1382(6) 0.060(4) Uiso 0.709(13) 1 d D . P C 6
F26B F 0.1203(8) 0.4918(7) 0.2013(8) 0.069(4) Uiso 0.709(13) 1 d D . P C 6
F36B F 0.1414(9) 0.3825(11) 0.3321(7) 0.084(4) Uiso 0.709(13) 1 d D . P C 6
F46B F 0.0093(10) 0.2870(8) 0.2783(9) 0.090(5) Uiso 0.709(13) 1 d D . P C 6
F56B F -0.0276(8) 0.4615(8) 0.2964(8) 0.082(4) Uiso 0.709(13) 1 d D . P C 6
F66B F 0.1618(7) 0.3220(8) 0.1792(7) 0.070(4) Uiso 0.709(13) 1 d D . P C 6
P7 P 0.6466(4) 0.0812(3) 0.4418(3) 0.0683(11) Uani 1 1 d D . . . .
F17A F 0.608(2) -0.0304(11) 0.4716(17) 0.197(18) Uiso 0.436(14) 1 d D . P D 7
F27A F 0.5350(12) 0.1349(15) 0.4996(13) 0.105(8) Uiso 0.436(14) 1 d D . P D 7
F37A F 0.6760(13) 0.1973(8) 0.4180(10) 0.057(5) Uiso 0.436(14) 1 d D . P D 7
F47A F 0.7581(14) 0.0330(19) 0.3925(17) 0.25(2) Uiso 0.436(14) 1 d D . P D 7
F57A F 0.7028(13) 0.0840(13) 0.5495(8) 0.066(6) Uiso 0.436(14) 1 d D . P D 7
F67A F 0.5784(15) 0.0870(17) 0.3423(10) 0.108(9) Uiso 0.436(14) 1 d D . P D 7
F17B F 0.5525(9) 0.0046(9) 0.4670(8) 0.053(4) Uiso 0.564(14) 1 d D . P D 8
F27B F 0.6034(16) 0.1609(12) 0.5212(12) 0.161(10) Uiso 0.564(14) 1 d D . P D 8
F37B F 0.7462(10) 0.1475(11) 0.4046(11) 0.089(6) Uiso 0.564(14) 1 d D . P D 8
F47B F 0.6885(10) 0.0043(9) 0.3511(8) 0.066(4) Uiso 0.564(14) 1 d D . P D 8
F57B F 0.7271(11) 0.0103(12) 0.5122(10) 0.107(7) Uiso 0.564(14) 1 d D . P D 8
F67B F 0.5687(10) 0.1413(11) 0.3572(9) 0.072(5) Uiso 0.564(14) 1 d D . P D 8
P8 P 0.2229(3) 0.0365(4) 0.7073(3) 0.0741(14) Uani 1 1 d D . . . .
F18A F 0.3322(14) -0.0099(17) 0.7674(18) 0.143(14) Uiso 0.409(18) 1 d D . P E 9
F28A F 0.1805(14) -0.0800(9) 0.7323(15) 0.069(6) Uiso 0.409(18) 1 d D . P E 9
F38A F 0.1079(11) 0.0686(14) 0.6579(16) 0.087(8) Uiso 0.409(18) 1 d D . P E 9
F48A F 0.2667(18) 0.1452(11) 0.6928(17) 0.096(10) Uiso 0.409(18) 1 d D . P E 9
F58A F 0.279(2) -0.0113(17) 0.6096(11) 0.122(11) Uiso 0.409(18) 1 d D . P E 9
F68A F 0.1655(18) 0.0624(15) 0.8157(10) 0.093(8) Uiso 0.409(18) 1 d D . P E 9
F18B F 0.2981(12) 0.0092(11) 0.7982(9) 0.077(5) Uiso 0.591(18) 1 d D . P E 10
F28B F 0.2046(15) -0.0757(8) 0.6801(14) 0.135(8) Uiso 0.591(18) 1 d D . P E 10
F38B F 0.1525(12) 0.0805(11) 0.6075(9) 0.087(5) Uiso 0.591(18) 1 d D . P E 10
F48B F 0.2437(14) 0.1593(8) 0.7179(12) 0.092(7) Uiso 0.591(18) 1 d D . P E 10
F58B F 0.3304(9) 0.0374(10) 0.6311(8) 0.069(5) Uiso 0.591(18) 1 d D . P E 10
F68B F 0.1103(10) 0.0601(12) 0.7678(12) 0.101(6) Uiso 0.591(18) 1 d D . P E 10


_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
Cu1A N61A 2.012(7) . ?
Cu1A N21A 2.015(7) . ?
Cu1A N41A 2.034(7) . ?
Cu1A P2A 2.082(3) . ?
P1A N31A 1.688(7) . ?
P1A N11A 1.692(7) . ?
P1A N51A 1.692(7) . ?
P1A Cu4A 2.100(3) 1_646 ?
N11A C31A 1.355(9) . ?
N11A N21A 1.377(8) . ?
N21A C11A 1.315(9) . ?
C11A C21A 1.399(10) . ?
C11A H11A 0.9500 . ?
C21A C31A 1.321(10) . ?
C21A H21A 0.9500 . ?
C31A H31A 0.9500 . ?
N31A C61A 1.359(9) . ?
N31A N41A 1.376(8) . ?
N41A C41A 1.311(9) . ?
C41A C51A 1.393(11) . ?
C41A H41A 0.9500 . ?
C51A C61A 1.309(10) . ?
C51A H51A 0.9500 . ?
C61A H61A 0.9500 . ?
N51A C91A 1.354(9) . ?
N51A N61A 1.360(8) . ?
N61A C71A 1.304(9) . ?
C71A C81A 1.387(10) . ?
C71A H71A 0.9500 . ?
C81A C91A 1.309(11) . ?
C81A H81A 0.9500 . ?
C91A H91A 0.9500 . ?
Cu2A N62A 2.015(7) . ?
Cu2A N22A 2.029(7) . ?
Cu2A N42A 2.031(7) . ?
Cu2A P3A 2.088(3) . ?
P2A N52A 1.662(7) . ?
P2A N32A 1.683(7) . ?
P2A N12A 1.687(7) . ?
N12A N22A 1.361(8) . ?
N12A C32A 1.363(9) . ?
N22A C12A 1.308(9) . ?
C12A C22A 1.401(10) . ?
C12A H12A 0.9500 . ?
C22A C32A 1.310(10) . ?
C22A H22A 0.9500 . ?
C32A H32A 0.9500 . ?
N32A C62A 1.356(9) . ?
N32A N42A 1.373(8) . ?
N42A C42A 1.312(9) . ?
C42A C52A 1.395(11) . ?
C42A H42A 0.9500 . ?
C52A C62A 1.325(10) . ?
C52A H52A 0.9500 . ?
C62A H62A 0.9500 . ?
N52A N62A 1.361(8) . ?
N52A C92A 1.363(9) . ?
N62A C72A 1.307(9) . ?
C72A C82A 1.393(10) . ?
C72A H72A 0.9500 . ?
C82A C92A 1.306(10) . ?
C82A H82A 0.9500 . ?
C92A H92A 0.9500 . ?
Cu3A N63A 2.011(7) . ?
Cu3A N23A 2.016(8) . ?
Cu3A N43A 2.041(7) . ?
Cu3A P4A 2.087(3) . ?
P3A N53A 1.671(7) . ?
P3A N13A 1.684(7) . ?
P3A N33A 1.686(7) . ?
N13A C33A 1.359(10) . ?
N13A N23A 1.373(8) . ?
N23A C13A 1.312(10) . ?
C13A C23A 1.391(11) . ?
C13A H13A 0.9500 . ?
C23A C33A 1.306(10) . ?
C23A H23A 0.9500 . ?
C33A H33A 0.9500 . ?
N33A C63A 1.358(9) . ?
N33A N43A 1.369(8) . ?
N43A C43A 1.300(10) . ?
C43A C53A 1.387(11) . ?
C43A H43A 0.9500 . ?
C53A C63A 1.314(10) . ?
C53A H53A 0.9500 . ?
C63A H63A 0.9500 . ?
N53A C93A 1.362(9) . ?
N53A N63A 1.370(8) . ?
N63A C73A 1.309(9) . ?
C73A C83A 1.382(10) . ?
C73A H73A 0.9500 . ?
C83A C93A 1.322(10) . ?
C83A H83A 0.9500 . ?
C93A H93A 0.9500 . ?
Cu4A N24A 2.014(7) . ?
Cu4A N64A 2.018(8) . ?
Cu4A N44A 2.055(8) . ?
Cu4A P1A 2.099(3) 1_464 ?
P4A N54A 1.678(8) . ?
P4A N34A 1.681(7) . ?
P4A N14A 1.687(7) . ?
N14A C34A 1.352(9) . ?
N14A N24A 1.370(8) . ?
N24A C14A 1.315(9) . ?
C14A C24A 1.392(10) . ?
C14A H14A 0.9500 . ?
C24A C34A 1.308(10) . ?
C24A H24A 0.9500 . ?
C34A H34A 0.9500 . ?
N34A C64A 1.363(10) . ?
N34A N44A 1.369(8) . ?
N44A C44A 1.312(10) . ?
C44A C54A 1.397(11) . ?
C44A H44A 0.9500 . ?
C54A C64A 1.311(11) . ?
C54A H54A 0.9500 . ?
C64A H64A 0.9500 . ?
N54A C94A 1.360(9) . ?
N54A N64A 1.369(8) . ?
N64A C74A 1.312(10) . ?
C74A C84A 1.395(11) . ?
C74A H74A 0.9500 . ?
C84A C94A 1.312(11) . ?
C84A H84A 0.9500 . ?
C94A H94A 0.9500 . ?
Cu1B N61B 2.018(11) . ?
Cu1B N21B 2.020(11) . ?
Cu1B N41B 2.039(11) . ?
Cu1B P4B 2.10(2) 1_646 ?
P1B N51B 1.674(11) . ?
P1B N31B 1.686(11) . ?
P1B N11B 1.688(11) . ?
P1B Cu2B 2.08(2) . ?
N11B C31B 1.359(11) . ?
N11B N21B 1.371(11) . ?
N21B C11B 1.312(12) . ?
C11B C21B 1.394(12) . ?
C11B H11B 0.9500 . ?
C21B C31B 1.315(12) . ?
C21B H21B 0.9500 . ?
C31B H31B 0.9500 . ?
N31B C61B 1.360(11) . ?
N31B N41B 1.371(10) . ?
N41B C41B 1.310(11) . ?
C41B C51B 1.393(12) . ?
C41B H41B 0.9500 . ?
C51B C61B 1.315(12) . ?
C51B H51B 0.9500 . ?
C61B H61B 0.9500 . ?
N51B C91B 1.358(11) . ?
N51B N61B 1.369(10) . ?
N61B C71B 1.309(11) . ?
C71B C81B 1.393(12) . ?
C71B H71B 0.9500 . ?
C81B C91B 1.314(12) . ?
C81B H81B 0.9500 . ?
C91B H91B 0.9500 . ?
Cu2B N22B 2.016(11) . ?
Cu2B N62B 2.017(11) . ?
Cu2B N42B 2.040(11) . ?
P2B N52B 1.676(11) . ?
P2B N32B 1.688(11) . ?
P2B N12B 1.688(11) . ?
P2B Cu3B 2.03(2) . ?
N12B C32B 1.358(11) . ?
N12B N22B 1.368(10) . ?
N22B C12B 1.310(11) . ?
C12B C22B 1.393(12) . ?
C12B H12B 0.9500 . ?
C22B C32B 1.315(12) . ?
C22B H22B 0.9500 . ?
C32B H32B 0.9500 . ?
N32B C62B 1.360(12) . ?
N32B N42B 1.371(10) . ?
N42B C42B 1.307(11) . ?
C42B C52B 1.394(12) . ?
C42B H42B 0.9500 . ?
C52B C62B 1.314(12) . ?
C52B H52B 0.9500 . ?
C62B H62B 0.9500 . ?
N52B C92B 1.360(11) . ?
N52B N62B 1.369(10) . ?
N62B C72B 1.311(11) . ?
C72B C82B 1.392(12) . ?
C72B H72B 0.9500 . ?
C82B C92B 1.315(12) . ?
C82B H82B 0.9500 . ?
C92B H92B 0.9500 . ?
Cu3B N63B 2.015(11) . ?
Cu3B N23B 2.019(11) . ?
Cu3B N43B 2.040(11) . ?
P3B N53B 1.674(11) . ?
P3B N33B 1.685(11) . ?
P3B N13B 1.687(11) . ?
P3B Cu4B 2.12(2) . ?
N13B C33B 1.360(11) . ?
N13B N23B 1.369(10) . ?
N23B C13B 1.311(11) . ?
C13B C23B 1.394(12) . ?
C13B H13B 0.9500 . ?
C23B C33B 1.315(12) . ?
C23B H23B 0.9500 . ?
C33B H33B 0.9500 . ?
N33B C63B 1.361(11) . ?
N33B N43B 1.370(10) . ?
N43B C43B 1.310(11) . ?
C43B C53B 1.393(12) . ?
C43B H43B 0.9500 . ?
C53B C63B 1.314(12) . ?
C53B H53B 0.9500 . ?
C63B H63B 0.9500 . ?
N53B C93B 1.360(11) . ?
N53B N63B 1.369(10) . ?
N63B C73B 1.310(11) . ?
C73B C83B 1.394(12) . ?
C73B H73B 0.9500 . ?
C83B C93B 1.314(12) . ?
C83B H83B 0.9500 . ?
C93B H93B 0.9500 . ?
Cu4B N24B 2.017(11) . ?
Cu4B N64B 2.020(11) . ?
Cu4B N44B 2.042(11) . ?
P4B N54B 1.676(11) . ?
P4B N34B 1.684(11) . ?
P4B N14B 1.686(11) . ?
P4B Cu1B 2.10(2) 1_464 ?
N14B C34B 1.361(11) . ?
N14B N24B 1.371(11) . ?
N24B C14B 1.311(11) . ?
C14B C24B 1.392(12) . ?
C14B H14B 0.9500 . ?
C24B C34B 1.315(12) . ?
C24B H24B 0.9500 . ?
C34B H34B 0.9500 . ?
N34B C64B 1.359(11) . ?
N34B N44B 1.370(11) . ?
N44B C44B 1.313(12) . ?
C44B C54B 1.393(12) . ?
C44B H44B 0.9500 . ?
C54B C64B 1.315(12) . ?
C54B H54B 0.9500 . ?
C64B H64B 0.9500 . ?
N54B C94B 1.359(11) . ?
N54B N64B 1.369(10) . ?
N64B C74B 1.311(11) . ?
C74B C84B 1.393(12) . ?
C74B H74B 0.9500 . ?
C84B C94B 1.314(12) . ?
C84B H84B 0.9500 . ?
C94B H94B 0.9500 . ?
P5 F15A 1.546(8) . ?
P5 F35B 1.556(9) . ?
P5 F55A 1.566(8) . ?
P5 F55B 1.571(9) . ?
P5 F45B 1.572(9) . ?
P5 F25A 1.573(9) . ?
P5 F65B 1.574(9) . ?
P5 F65A 1.585(9) . ?
P5 F45A 1.587(8) . ?
P5 F25B 1.596(9) . ?
P5 F15B 1.601(9) . ?
P5 F35A 1.613(8) . ?
P6 F46B 1.556(8) . ?
P6 F26A 1.561(9) . ?
P6 F66B 1.563(7) . ?
P6 F66A 1.569(9) . ?
P6 F16B 1.574(7) . ?
P6 F36A 1.574(9) . ?
P6 F46A 1.583(9) . ?
P6 F56B 1.584(8) . ?
P6 F16A 1.588(9) . ?
P6 F56A 1.592(9) . ?
P6 F36B 1.599(8) . ?
P6 F26B 1.605(7) . ?
P7 F27B 1.535(9) . ?
P7 F47A 1.547(9) . ?
P7 F57B 1.558(9) . ?
P7 F17A 1.565(9) . ?
P7 F37A 1.570(8) . ?
P7 F67A 1.572(9) . ?
P7 F17B 1.581(8) . ?
P7 F37B 1.583(8) . ?
P7 F67B 1.602(8) . ?
P7 F57A 1.604(9) . ?
P7 F47B 1.619(8) . ?
P7 F27A 1.620(9) . ?
P8 F28B 1.526(9) . ?
P8 F48A 1.531(9) . ?
P8 F18B 1.536(8) . ?
P8 F68B 1.553(8) . ?
P8 F38A 1.553(9) . ?
P8 F58A 1.560(9) . ?
P8 F18A 1.601(9) . ?
P8 F68A 1.606(9) . ?
P8 F58B 1.610(8) . ?
P8 F48B 1.620(8) . ?
P8 F28A 1.632(9) . ?
P8 F38B 1.642(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N61A Cu1A N21A 93.9(3) . . ?
N61A Cu1A N41A 92.8(3) . . ?
N21A Cu1A N41A 91.4(4) . . ?
N61A Cu1A P2A 120.4(2) . . ?
N21A Cu1A P2A 125.4(2) . . ?
N41A Cu1A P2A 124.2(2) . . ?
N31A P1A N11A 103.1(4) . . ?
N31A P1A N51A 101.4(5) . . ?
N11A P1A N51A 102.4(4) . . ?
N31A P1A Cu4A 119.7(3) . 1_646 ?
N11A P1A Cu4A 116.3(3) . 1_646 ?
N51A P1A Cu4A 111.6(3) . 1_646 ?
C31A N11A N21A 109.4(7) . . ?
C31A N11A P1A 127.7(7) . . ?
N21A N11A P1A 122.8(6) . . ?
C11A N21A N11A 105.5(6) . . ?
C11A N21A Cu1A 138.3(6) . . ?
N11A N21A Cu1A 116.2(5) . . ?
N21A C11A C21A 110.4(8) . . ?
N21A C11A H11A 124.8 . . ?
C21A C11A H11A 124.8 . . ?
C31A C21A C11A 106.4(8) . . ?
C31A C21A H21A 126.8 . . ?
C11A C21A H21A 126.8 . . ?
C21A C31A N11A 108.3(8) . . ?
C21A C31A H31A 125.8 . . ?
N11A C31A H31A 125.8 . . ?
C61A N31A N41A 108.0(7) . . ?
C61A N31A P1A 130.1(7) . . ?
N41A N31A P1A 121.9(5) . . ?
C41A N41A N31A 105.8(7) . . ?
C41A N41A Cu1A 136.7(7) . . ?
N31A N41A Cu1A 116.6(5) . . ?
N41A C41A C51A 110.8(8) . . ?
N41A C41A H41A 124.6 . . ?
C51A C41A H41A 124.6 . . ?
C61A C51A C41A 105.7(8) . . ?
C61A C51A H51A 127.2 . . ?
C41A C51A H51A 127.2 . . ?
C51A C61A N31A 109.6(8) . . ?
C51A C61A H61A 125.2 . . ?
N31A C61A H61A 125.2 . . ?
C91A N51A N61A 108.7(7) . . ?
C91A N51A P1A 127.4(7) . . ?
N61A N51A P1A 123.9(6) . . ?
C71A N61A N51A 106.0(7) . . ?
C71A N61A Cu1A 138.1(7) . . ?
N51A N61A Cu1A 115.9(5) . . ?
N61A C71A C81A 110.6(8) . . ?
N61A C71A H71A 124.7 . . ?
C81A C71A H71A 124.7 . . ?
C91A C81A C71A 105.9(8) . . ?
C91A C81A H81A 127.0 . . ?
C71A C81A H81A 127.0 . . ?
C81A C91A N51A 108.9(8) . . ?
C81A C91A H91A 125.6 . . ?
N51A C91A H91A 125.6 . . ?
N62A Cu2A N22A 94.0(3) . . ?
N62A Cu2A N42A 92.5(3) . . ?
N22A Cu2A N42A 90.5(4) . . ?
N62A Cu2A P3A 125.5(2) . . ?
N22A Cu2A P3A 116.2(2) . . ?
N42A Cu2A P3A 128.5(2) . . ?
N52A P2A N32A 102.2(4) . . ?
N52A P2A N12A 103.7(4) . . ?
N32A P2A N12A 100.9(4) . . ?
N52A P2A Cu1A 115.5(3) . . ?
N32A P2A Cu1A 117.3(3) . . ?
N12A P2A Cu1A 115.0(3) . . ?
N22A N12A C32A 110.1(7) . . ?
N22A N12A P2A 122.9(6) . . ?
C32A N12A P2A 126.9(7) . . ?
C12A N22A N12A 105.0(7) . . ?
C12A N22A Cu2A 138.6(7) . . ?
N12A N22A Cu2A 116.4(5) . . ?
N22A C12A C22A 110.9(8) . . ?
N22A C12A H12A 124.6 . . ?
C22A C12A H12A 124.6 . . ?
C32A C22A C12A 106.2(8) . . ?
C32A C22A H22A 126.9 . . ?
C12A C22A H22A 126.9 . . ?
C22A C32A N12A 107.8(8) . . ?
C22A C32A H32A 126.1 . . ?
N12A C32A H32A 126.1 . . ?
C62A N32A N42A 110.3(7) . . ?
C62A N32A P2A 127.2(6) . . ?
N42A N32A P2A 122.5(6) . . ?
C42A N42A N32A 104.8(7) . . ?
C42A N42A Cu2A 138.7(7) . . ?
N32A N42A Cu2A 116.3(5) . . ?
N42A C42A C52A 110.9(8) . . ?
N42A C42A H42A 124.5 . . ?
C52A C42A H42A 124.5 . . ?
C62A C52A C42A 106.4(8) . . ?
C62A C52A H52A 126.8 . . ?
C42A C52A H52A 126.8 . . ?
C52A C62A N32A 107.4(8) . . ?
C52A C62A H62A 126.3 . . ?
N32A C62A H62A 126.3 . . ?
N62A N52A C92A 107.9(6) . . ?
N62A N52A P2A 124.9(5) . . ?
C92A N52A P2A 127.2(6) . . ?
C72A N62A N52A 106.1(6) . . ?
C72A N62A Cu2A 138.7(6) . . ?
N52A N62A Cu2A 115.2(5) . . ?
N62A C72A C82A 111.1(7) . . ?
N62A C72A H72A 124.5 . . ?
C82A C72A H72A 124.5 . . ?
C92A C82A C72A 105.0(8) . . ?
C92A C82A H82A 127.5 . . ?
C72A C82A H82A 127.5 . . ?
C82A C92A N52A 109.9(8) . . ?
C82A C92A H92A 125.1 . . ?
N52A C92A H92A 125.1 . . ?
N63A Cu3A N23A 92.9(4) . . ?
N63A Cu3A N43A 92.5(4) . . ?
N23A Cu3A N43A 90.8(4) . . ?
N63A Cu3A P4A 126.4(2) . . ?
N23A Cu3A P4A 122.2(3) . . ?
N43A Cu3A P4A 122.6(2) . . ?
N53A P3A N13A 102.2(4) . . ?
N53A P3A N33A 101.9(5) . . ?
N13A P3A N33A 101.8(5) . . ?
N53A P3A Cu2A 119.8(3) . . ?
N13A P3A Cu2A 113.8(3) . . ?
N33A P3A Cu2A 115.0(3) . . ?
C33A N13A N23A 108.1(7) . . ?
C33A N13A P3A 128.0(7) . . ?
N23A N13A P3A 123.4(6) . . ?
C13A N23A N13A 106.2(7) . . ?
C13A N23A Cu3A 136.9(7) . . ?
N13A N23A Cu3A 116.6(6) . . ?
N23A C13A C23A 109.9(9) . . ?
N23A C13A H13A 125.0 . . ?
C23A C13A H13A 125.0 . . ?
C33A C23A C13A 106.6(9) . . ?
C33A C23A H23A 126.7 . . ?
C13A C23A H23A 126.7 . . ?
C23A C33A N13A 109.1(9) . . ?
C23A C33A H33A 125.5 . . ?
N13A C33A H33A 125.5 . . ?
C63A N33A N43A 108.9(7) . . ?
C63A N33A P3A 128.3(7) . . ?
N43A N33A P3A 122.6(6) . . ?
C43A N43A N33A 105.6(7) . . ?
C43A N43A Cu3A 136.8(7) . . ?
N33A N43A Cu3A 116.9(5) . . ?
N43A C43A C53A 110.7(9) . . ?
N43A C43A H43A 124.7 . . ?
C53A C43A H43A 124.7 . . ?
C63A C53A C43A 106.3(9) . . ?
C63A C53A H53A 126.8 . . ?
C43A C53A H53A 126.8 . . ?
C53A C63A N33A 108.1(8) . . ?
C53A C63A H63A 126.0 . . ?
N33A C63A H63A 126.0 . . ?
C93A N53A N63A 109.3(7) . . ?
C93A N53A P3A 126.1(6) . . ?
N63A N53A P3A 124.5(6) . . ?
C73A N63A N53A 104.9(7) . . ?
C73A N63A Cu3A 139.1(6) . . ?
N53A N63A Cu3A 116.0(5) . . ?
N63A C73A C83A 111.7(8) . . ?
N63A C73A H73A 124.1 . . ?
C83A C73A H73A 124.1 . . ?
C93A C83A C73A 105.9(8) . . ?
C93A C83A H83A 127.0 . . ?
C73A C83A H83A 127.0 . . ?
C83A C93A N53A 108.1(8) . . ?
C83A C93A H93A 126.0 . . ?
N53A C93A H93A 126.0 . . ?
N24A Cu4A N64A 92.6(4) . . ?
N24A Cu4A N44A 90.5(4) . . ?
N64A Cu4A N44A 92.2(4) . . ?
N24A Cu4A P1A 132.2(3) . 1_464 ?
N64A Cu4A P1A 120.8(3) . 1_464 ?
N44A Cu4A P1A 118.4(2) . 1_464 ?
N54A P4A N34A 101.4(6) . . ?
N54A P4A N14A 102.4(5) . . ?
N34A P4A N14A 101.5(5) . . ?
N54A P4A Cu3A 117.4(3) . . ?
N34A P4A Cu3A 117.2(3) . . ?
N14A P4A Cu3A 114.6(3) . . ?
C34A N14A N24A 109.0(7) . . ?
C34A N14A P4A 126.5(6) . . ?
N24A N14A P4A 124.5(6) . . ?
C14A N24A N14A 105.8(7) . . ?
C14A N24A Cu4A 138.0(7) . . ?
N14A N24A Cu4A 116.1(6) . . ?
N24A C14A C24A 109.8(8) . . ?
N24A C14A H14A 125.1 . . ?
C24A C14A H14A 125.1 . . ?
C34A C24A C14A 106.9(8) . . ?
C34A C24A H24A 126.6 . . ?
C14A C24A H24A 126.6 . . ?
C24A C34A N14A 108.5(8) . . ?
C24A C34A H34A 125.8 . . ?
N14A C34A H34A 125.8 . . ?
C64A N34A N44A 109.4(7) . . ?
C64A N34A P4A 127.6(7) . . ?
N44A N34A P4A 122.9(6) . . ?
C44A N44A N34A 105.0(7) . . ?
C44A N44A Cu4A 138.1(7) . . ?
N34A N44A Cu4A 116.8(6) . . ?
N44A C44A C54A 110.9(9) . . ?
N44A C44A H44A 124.6 . . ?
C54A C44A H44A 124.6 . . ?
C64A C54A C44A 106.0(9) . . ?
C64A C54A H54A 127.0 . . ?
C44A C54A H54A 127.0 . . ?
C54A C64A N34A 108.0(9) . . ?
C54A C64A H64A 126.0 . . ?
N34A C64A H64A 126.0 . . ?
C94A N54A N64A 109.2(7) . . ?
C94A N54A P4A 127.0(7) . . ?
N64A N54A P4A 123.8(7) . . ?
C74A N64A N54A 105.3(7) . . ?
C74A N64A Cu4A 137.8(7) . . ?
N54A N64A Cu4A 116.9(7) . . ?
N64A C74A C84A 110.8(9) . . ?
N64A C74A H74A 124.6 . . ?
C84A C74A H74A 124.6 . . ?
C94A C84A C74A 106.0(9) . . ?
C94A C84A H84A 127.0 . . ?
C74A C84A H84A 127.0 . . ?
C84A C94A N54A 108.6(8) . . ?
C84A C94A H94A 125.7 . . ?
N54A C94A H94A 125.7 . . ?
N61B Cu1B N21B 93.2(9) . . ?
N61B Cu1B N41B 92.1(9) . . ?
N21B Cu1B N41B 91.0(9) . . ?
N61B Cu1B P4B 113.7(12) . 1_646 ?
N21B Cu1B P4B 123.5(12) . 1_646 ?
N41B Cu1B P4B 133.3(12) . 1_646 ?
N51B P1B N31B 101.8(12) . . ?
N51B P1B N11B 102.9(12) . . ?
N31B P1B N11B 101.5(12) . . ?
N51B P1B Cu2B 117.3(14) . . ?
N31B P1B Cu2B 114.7(14) . . ?
N11B P1B Cu2B 116.4(14) . . ?
C31B N11B N21B 108.9(13) . . ?
C31B N11B P1B 127.4(13) . . ?
N21B N11B P1B 123.2(12) . . ?
C11B N21B N11B 104.8(14) . . ?
C11B N21B Cu1B 136.8(18) . . ?
N11B N21B Cu1B 116.0(11) . . ?
N21B C11B C21B 110.4(14) . . ?
N21B C11B H11B 124.8 . . ?
C21B C11B H11B 124.8 . . ?
C31B C21B C11B 106.0(12) . . ?
C31B C21B H21B 127.0 . . ?
C11B C21B H21B 127.0 . . ?
C21B C31B N11B 108.4(12) . . ?
C21B C31B H31B 125.8 . . ?
N11B C31B H31B 125.8 . . ?
C61B N31B N41B 108.4(14) . . ?
C61B N31B P1B 128.5(16) . . ?
N41B N31B P1B 122.2(11) . . ?
C41B N41B N31B 104.9(12) . . ?
C41B N41B Cu1B 138.1(17) . . ?
N31B N41B Cu1B 116.8(11) . . ?
N41B C41B C51B 110.5(13) . . ?
N41B C41B H41B 124.8 . . ?
C51B C41B H41B 124.8 . . ?
C61B C51B C41B 106.0(11) . . ?
C61B C51B H51B 127.0 . . ?
C41B C51B H51B 127.0 . . ?
C51B C61B N31B 108.1(14) . . ?
C51B C61B H61B 126.0 . . ?
N31B C61B H61B 126.0 . . ?
C91B N51B N61B 108.7(13) . . ?
C91B N51B P1B 127.4(14) . . ?
N61B N51B P1B 123.8(11) . . ?
C71B N61B N51B 105.1(12) . . ?
C71B N61B Cu1B 139.1(15) . . ?
N51B N61B Cu1B 115.8(11) . . ?
N61B C71B C81B 110.4(15) . . ?
N61B C71B H71B 124.8 . . ?
C81B C71B H71B 124.8 . . ?
C91B C81B C71B 106.0(11) . . ?
C91B C81B H81B 127.0 . . ?
C71B C81B H81B 127.0 . . ?
C81B C91B N51B 108.3(13) . . ?
C81B C91B H91B 125.9 . . ?
N51B C91B H91B 125.9 . . ?
N22B Cu2B N62B 93.4(9) . . ?
N22B Cu2B N42B 90.8(9) . . ?
N62B Cu2B N42B 92.0(9) . . ?
N22B Cu2B P1B 121.4(12) . . ?
N62B Cu2B P1B 126.2(11) . . ?
N42B Cu2B P1B 123.5(11) . . ?
N52B P2B N32B 101.5(12) . . ?
N52B P2B N12B 102.7(12) . . ?
N32B P2B N12B 101.6(12) . . ?
N52B P2B Cu3B 117.8(14) . . ?
N32B P2B Cu3B 121.2(15) . . ?
N12B P2B Cu3B 109.5(15) . . ?
C32B N12B N22B 108.9(10) . . ?
C32B N12B P2B 127.5(13) . . ?
N22B N12B P2B 123.4(12) . . ?
C12B N22B N12B 105.7(11) . . ?
C12B N22B Cu2B 138.0(14) . . ?
N12B N22B Cu2B 116.3(10) . . ?
N22B C12B C22B 110.3(15) . . ?
N22B C12B H12B 124.9 . . ?
C22B C12B H12B 124.9 . . ?
C32B C22B C12B 105.9(14) . . ?
C32B C22B H22B 127.0 . . ?
C12B C22B H22B 127.0 . . ?
C22B C32B N12B 108.4(13) . . ?
C22B C32B H32B 125.8 . . ?
N12B C32B H32B 125.8 . . ?
C62B N32B N42B 108.6(13) . . ?
C62B N32B P2B 127.9(18) . . ?
N42B N32B P2B 122.1(13) . . ?
C42B N42B N32B 105.8(11) . . ?
C42B N42B Cu2B 137.3(13) . . ?
N32B N42B Cu2B 116.7(11) . . ?
N42B C42B C52B 110.5(11) . . ?
N42B C42B H42B 124.7 . . ?
C52B C42B H42B 124.7 . . ?
C62B C52B C42B 106.1(12) . . ?
C62B C52B H52B 126.9 . . ?
C42B C52B H52B 126.9 . . ?
C52B C62B N32B 108.6(14) . . ?
C52B C62B H62B 125.7 . . ?
N32B C62B H62B 125.7 . . ?
C92B N52B N62B 108.7(13) . . ?
C92B N52B P2B 126.7(15) . . ?
N62B N52B P2B 124.0(11) . . ?
C72B N62B N52B 105.2(10) . . ?
C72B N62B Cu2B 138.3(18) . . ?
N52B N62B Cu2B 115.8(11) . . ?
N62B C72B C82B 110.7(12) . . ?
N62B C72B H72B 124.6 . . ?
C82B C72B H72B 124.6 . . ?
C92B C82B C72B 105.7(14) . . ?
C92B C82B H82B 127.1 . . ?
C72B C82B H82B 127.1 . . ?
C82B C92B N52B 107.9(15) . . ?
C82B C92B H92B 126.1 . . ?
N52B C92B H92B 126.1 . . ?
N63B Cu3B N23B 93.3(9) . . ?
N63B Cu3B P2B 128.4(12) . . ?
N23B Cu3B P2B 121.1(12) . . ?
N63B Cu3B N43B 92.4(9) . . ?
N23B Cu3B N43B 90.4(9) . . ?
P2B Cu3B N43B 121.6(12) . . ?
N53B P3B N33B 101.9(12) . . ?
N53B P3B N13B 102.6(12) . . ?
N33B P3B N13B 101.7(12) . . ?
N53B P3B Cu4B 114.1(14) . . ?
N33B P3B Cu4B 111.9(13) . . ?
N13B P3B Cu4B 122.1(14) . . ?
C33B N13B N23B 108.7(10) . . ?
C33B N13B P3B 127.4(14) . . ?
N23B N13B P3B 123.5(11) . . ?
C13B N23B N13B 105.3(12) . . ?
C13B N23B Cu3B 138.2(13) . . ?
N13B N23B Cu3B 116.3(10) . . ?
N23B C13B C23B 110.0(15) . . ?
N23B C13B H13B 125.0 . . ?
C23B C13B H13B 125.0 . . ?
C33B C23B C13B 105.5(15) . . ?
C33B C23B H23B 127.3 . . ?
C13B C23B H23B 127.3 . . ?
C23B C33B N13B 108.3(14) . . ?
C23B C33B H33B 125.8 . . ?
N13B C33B H33B 125.8 . . ?
C63B N33B N43B 108.3(12) . . ?
C63B N33B P3B 127.9(15) . . ?
N43B N33B P3B 122.1(11) . . ?
C43B N43B N33B 105.7(10) . . ?
C43B N43B Cu3B 136.6(15) . . ?
N33B N43B Cu3B 117.3(10) . . ?
N43B C43B C53B 110.4(11) . . ?
N43B C43B H43B 124.8 . . ?
C53B C43B H43B 124.8 . . ?
C63B C53B C43B 105.8(13) . . ?
C63B C53B H53B 127.1 . . ?
C43B C53B H53B 127.1 . . ?
C53B C63B N33B 108.2(14) . . ?
C53B C63B H63B 125.9 . . ?
N33B C63B H63B 125.9 . . ?
C93B N53B N63B 108.6(12) . . ?
C93B N53B P3B 127.3(13) . . ?
N63B N53B P3B 124.1(11) . . ?
C73B N63B N53B 105.3(13) . . ?
C73B N63B Cu3B 138.3(13) . . ?
N53B N63B Cu3B 116.1(10) . . ?
N63B C73B C83B 110.6(12) . . ?
N63B C73B H73B 124.7 . . ?
C83B C73B H73B 124.7 . . ?
C93B C83B C73B 105.9(12) . . ?
C93B C83B H83B 127.0 . . ?
C73B C83B H83B 127.0 . . ?
C83B C93B N53B 108.3(14) . . ?
C83B C93B H93B 125.9 . . ?
N53B C93B H93B 125.9 . . ?
N24B Cu4B N64B 93.2(9) . . ?
N24B Cu4B N44B 90.9(9) . . ?
N64B Cu4B N44B 92.0(9) . . ?
N24B Cu4B P3B 127.7(11) . . ?
N64B Cu4B P3B 123.5(12) . . ?
N44B Cu4B P3B 119.9(11) . . ?
N54B P4B N34B 101.7(12) . . ?
N54B P4B N14B 102.5(11) . . ?
N34B P4B N14B 101.9(12) . . ?
N54B P4B Cu1B 115.6(14) . 1_464 ?
N34B P4B Cu1B 117.8(14) . 1_464 ?
N14B P4B Cu1B 115.0(14) . 1_464 ?
C34B N14B N24B 108.0(14) . . ?
C34B N14B P4B 127.5(14) . . ?
N24B N14B P4B 123.6(11) . . ?
C14B N24B N14B 104.5(14) . . ?
C14B N24B Cu4B 138.1(14) . . ?
N14B N24B Cu4B 116.4(10) . . ?
N24B C14B C24B 110.2(14) . . ?
N24B C14B H14B 124.9 . . ?
C24B C14B H14B 124.9 . . ?
C34B C24B C14B 106.0(11) . . ?
C34B C24B H24B 127.0 . . ?
C14B C24B H24B 127.0 . . ?
C24B C34B N14B 107.9(14) . . ?
C24B C34B H34B 126.1 . . ?
N14B C34B H34B 126.1 . . ?
C64B N34B N44B 108.6(13) . . ?
C64B N34B P4B 128.7(13) . . ?
N44B N34B P4B 122.5(11) . . ?
C44B N44B N34B 104.7(14) . . ?
C44B N44B Cu4B 136.5(16) . . ?
N34B N44B Cu4B 117.1(10) . . ?
N44B C44B C54B 110.1(15) . . ?
N44B C44B H44B 124.9 . . ?
C54B C44B H44B 124.9 . . ?
C64B C54B C44B 106.0(12) . . ?
C64B C54B H54B 127.0 . . ?
C44B C54B H54B 127.0 . . ?
C54B C64B N34B 108.3(12) . . ?
C54B C64B H64B 125.9 . . ?
N34B C64B H64B 125.9 . . ?
C94B N54B N64B 108.9(11) . . ?
C94B N54B P4B 126.7(14) . . ?
N64B N54B P4B 124.3(11) . . ?
C74B N64B N54B 105.4(12) . . ?
C74B N64B Cu4B 137.4(19) . . ?
N54B N64B Cu4B 116.1(10) . . ?
N64B C74B C84B 110.6(12) . . ?
N64B C74B H74B 124.7 . . ?
C84B C74B H74B 124.7 . . ?
C94B C84B C74B 106.1(13) . . ?
C94B C84B H84B 127.0 . . ?
C74B C84B H84B 127.0 . . ?
C84B C94B N54B 108.0(14) . . ?
C84B C94B H94B 126.0 . . ?
N54B C94B H94B 126.0 . . ?
F15A P5 F55A 91.6(7) . . ?
F35B P5 F55B 90.9(8) . . ?
F35B P5 F45B 94.5(9) . . ?
F55B P5 F45B 91.4(8) . . ?
F15A P5 F25A 93.2(8) . . ?
F55A P5 F25A 90.5(7) . . ?
F35B P5 F65B 92.3(9) . . ?
F55B P5 F65B 176.2(9) . . ?
F45B P5 F65B 90.3(8) . . ?
F15A P5 F65A 92.1(7) . . ?
F55A P5 F65A 176.3(8) . . ?
F25A P5 F65A 88.9(7) . . ?
F15A P5 F45A 90.1(7) . . ?
F55A P5 F45A 91.5(6) . . ?
F25A P5 F45A 176.0(8) . . ?
F65A P5 F45A 88.8(7) . . ?
F35B P5 F25B 91.1(9) . . ?
F55B P5 F25B 90.1(8) . . ?
F45B P5 F25B 174.1(9) . . ?
F65B P5 F25B 87.8(8) . . ?
F35B P5 F15B 177.0(10) . . ?
F55B P5 F15B 87.7(8) . . ?
F45B P5 F15B 88.2(8) . . ?
F65B P5 F15B 89.0(8) . . ?
F25B P5 F15B 86.2(8) . . ?
F15A P5 F35A 178.6(9) . . ?
F55A P5 F35A 89.2(6) . . ?
F25A P5 F35A 88.0(7) . . ?
F65A P5 F35A 87.1(7) . . ?
F45A P5 F35A 88.7(7) . . ?
F46B P6 F66B 94.1(6) . . ?
F26A P6 F66A 91.8(9) . . ?
F46B P6 F16B 93.3(6) . . ?
F66B P6 F16B 90.2(5) . . ?
F26A P6 F36A 91.4(9) . . ?
F66A P6 F36A 93.0(9) . . ?
F26A P6 F46A 179.4(11) . . ?
F66A P6 F46A 88.4(9) . . ?
F36A P6 F46A 89.2(8) . . ?
F46B P6 F56B 91.0(6) . . ?
F66B P6 F56B 173.9(6) . . ?
F16B P6 F56B 92.9(6) . . ?
F26A P6 F16A 89.9(9) . . ?
F66A P6 F16A 89.5(9) . . ?
F36A P6 F16A 177.2(10) . . ?
F46A P6 F16A 89.5(9) . . ?
F26A P6 F56A 91.3(9) . . ?
F66A P6 F56A 175.5(10) . . ?
F36A P6 F56A 90.3(8) . . ?
F46A P6 F56A 88.5(8) . . ?
F16A P6 F56A 87.2(9) . . ?
F46B P6 F36B 90.5(6) . . ?
F66B P6 F36B 88.2(6) . . ?
F16B P6 F36B 175.9(6) . . ?
F56B P6 F36B 88.4(6) . . ?
F46B P6 F26B 175.9(6) . . ?
F66B P6 F26B 87.8(5) . . ?
F16B P6 F26B 90.3(5) . . ?
F56B P6 F26B 87.0(5) . . ?
F36B P6 F26B 85.9(6) . . ?
F27B P7 F57B 96.2(8) . . ?
F47A P7 F17A 92.5(9) . . ?
F47A P7 F37A 92.5(9) . . ?
F17A P7 F37A 174.9(10) . . ?
F47A P7 F67A 95.0(9) . . ?
F17A P7 F67A 91.1(9) . . ?
F37A P7 F67A 89.4(8) . . ?
F27B P7 F17B 94.6(8) . . ?
F57B P7 F17B 89.1(6) . . ?
F27B P7 F37B 93.1(8) . . ?
F57B P7 F37B 90.6(7) . . ?
F17B P7 F37B 172.2(7) . . ?
F27B P7 F67B 92.2(8) . . ?
F57B P7 F67B 171.5(8) . . ?
F17B P7 F67B 89.5(6) . . ?
F37B P7 F67B 89.6(6) . . ?
F47A P7 F57A 92.1(9) . . ?
F17A P7 F57A 89.8(8) . . ?
F37A P7 F57A 89.1(7) . . ?
F67A P7 F57A 172.8(9) . . ?
F27B P7 F47B 175.3(8) . . ?
F57B P7 F47B 88.2(7) . . ?
F17B P7 F47B 86.9(6) . . ?
F37B P7 F47B 85.3(6) . . ?
F67B P7 F47B 83.4(6) . . ?
F47A P7 F27A 175.9(10) . . ?
F17A P7 F27A 89.1(9) . . ?
F37A P7 F27A 85.9(7) . . ?
F67A P7 F27A 88.7(8) . . ?
F57A P7 F27A 84.2(7) . . ?
F28B P8 F18B 98.7(8) . . ?
F28B P8 F68B 96.7(8) . . ?
F18B P8 F68B 97.1(7) . . ?
F48A P8 F38A 96.0(9) . . ?
F48A P8 F58A 96.6(9) . . ?
F38A P8 F58A 94.0(8) . . ?
F48A P8 F18A 91.7(8) . . ?
F38A P8 F18A 171.4(9) . . ?
F58A P8 F18A 88.8(8) . . ?
F48A P8 F68A 93.5(9) . . ?
F38A P8 F68A 89.5(8) . . ?
F58A P8 F68A 168.9(9) . . ?
F18A P8 F68A 86.4(8) . . ?
F28B P8 F58B 91.5(7) . . ?
F18B P8 F58B 91.8(7) . . ?
F68B P8 F58B 166.8(8) . . ?
F28B P8 F48B 171.2(9) . . ?
F18B P8 F48B 88.1(7) . . ?
F68B P8 F48B 87.9(7) . . ?
F58B P8 F48B 82.7(7) . . ?
F48A P8 F28A 175.2(9) . . ?
F38A P8 F28A 87.6(7) . . ?
F58A P8 F28A 86.4(8) . . ?
F18A P8 F28A 84.5(8) . . ?
F68A P8 F28A 83.3(7) . . ?
F28B P8 F38B 88.4(7) . . ?
F18B P8 F38B 171.8(7) . . ?
F68B P8 F38B 86.1(7) . . ?
F58B P8 F38B 83.8(6) . . ?
F48B P8 F38B 84.5(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
N31A P1A N11A C31A 128.0(11) . . . . ?
N51A P1A N11A C31A -127.0(11) . . . . ?
Cu4A P1A N11A C31A -5.1(12) 1_646 . . . ?
N31A P1A N11A N21A -54.0(10) . . . . ?
N51A P1A N11A N21A 51.0(10) . . . . ?
Cu4A P1A N11A N21A 173.0(7) 1_646 . . . ?
C31A N11A N21A C11A -0.1(14) . . . . ?
P1A N11A N21A C11A -178.5(11) . . . . ?
C31A N11A N21A Cu1A 179.6(8) . . . . ?
P1A N11A N21A Cu1A 1.3(12) . . . . ?
N11A N21A C11A C21A -0.4(18) . . . . ?
Cu1A N21A C11A C21A 179.9(12) . . . . ?
N21A C11A C21A C31A 1(2) . . . . ?
C11A C21A C31A N11A -0.8(18) . . . . ?
N21A N11A C31A C21A 0.6(15) . . . . ?
P1A N11A C31A C21A 178.9(11) . . . . ?
N11A P1A N31A C61A -130.2(15) . . . . ?
N51A P1A N31A C61A 124.0(15) . . . . ?
Cu4A P1A N31A C61A 0.8(16) 1_646 . . . ?
N11A P1A N31A N41A 48.3(9) . . . . ?
N51A P1A N31A N41A -57.5(9) . . . . ?
Cu4A P1A N31A N41A 179.3(7) 1_646 . . . ?
C61A N31A N41A C41A -3.3(15) . . . . ?
P1A N31A N41A C41A 178.0(9) . . . . ?
C61A N31A N41A Cu1A -174.2(12) . . . . ?
P1A N31A N41A Cu1A 7.1(12) . . . . ?
N31A N41A C41A C51A 2.7(14) . . . . ?
Cu1A N41A C41A C51A 170.7(10) . . . . ?
N41A C41A C51A C61A -1.0(19) . . . . ?
C41A C51A C61A N31A -1(2) . . . . ?
N41A N31A C61A C51A 3(2) . . . . ?
P1A N31A C61A C51A -178.6(12) . . . . ?
N31A P1A N51A C91A -125.6(12) . . . . ?
N11A P1A N51A C91A 128.1(13) . . . . ?
Cu4A P1A N51A C91A 3.0(13) 1_646 . . . ?
N31A P1A N51A N61A 52.2(10) . . . . ?
N11A P1A N51A N61A -54.2(10) . . . . ?
Cu4A P1A N51A N61A -179.3(8) 1_646 . . . ?
C91A N51A N61A C71A 1.3(15) . . . . ?
P1A N51A N61A C71A -176.8(11) . . . . ?
C91A N51A N61A Cu1A -178.8(9) . . . . ?
P1A N51A N61A Cu1A 3.1(12) . . . . ?
N51A N61A C71A C81A -2(2) . . . . ?
Cu1A N61A C71A C81A 178.7(18) . . . . ?
N61A C71A C81A C91A 1(3) . . . . ?
C71A C81A C91A N51A 0(3) . . . . ?
N61A N51A C91A C81A -1(2) . . . . ?
P1A N51A C91A C81A 177.4(19) . . . . ?
N52A P2A N12A N22A -48.7(9) . . . . ?
N32A P2A N12A N22A 56.9(9) . . . . ?
Cu1A P2A N12A N22A -175.8(7) . . . . ?
N52A P2A N12A C32A 128.1(14) . . . . ?
N32A P2A N12A C32A -126.3(14) . . . . ?
Cu1A P2A N12A C32A 1.0(15) . . . . ?
C32A N12A N22A C12A 0.9(16) . . . . ?
P2A N12A N22A C12A 178.2(10) . . . . ?
C32A N12A N22A Cu2A 179.2(11) . . . . ?
P2A N12A N22A Cu2A -3.6(12) . . . . ?
N12A N22A C12A C22A -0.9(16) . . . . ?
Cu2A N22A C12A C22A -178.6(10) . . . . ?
N22A C12A C22A C32A 0.5(19) . . . . ?
C12A C22A C32A N12A 0.1(19) . . . . ?
N22A N12A C32A C22A -0.6(19) . . . . ?
P2A N12A C32A C22A -177.7(11) . . . . ?
N52A P2A N32A C62A -126.7(13) . . . . ?
N12A P2A N32A C62A 126.5(13) . . . . ?
Cu1A P2A N32A C62A 0.7(14) . . . . ?
N52A P2A N32A N42A 55.3(9) . . . . ?
N12A P2A N32A N42A -51.4(9) . . . . ?
Cu1A P2A N32A N42A -177.2(7) . . . . ?
C62A N32A N42A C42A 0.2(19) . . . . ?
P2A N32A N42A C42A 178.5(15) . . . . ?
C62A N32A N42A Cu2A 177.0(10) . . . . ?
P2A N32A N42A Cu2A -4.8(11) . . . . ?
N32A N42A C42A C52A 1(3) . . . . ?
Cu2A N42A C42A C52A -174.7(17) . . . . ?
N42A C42A C52A C62A -2(3) . . . . ?
C42A C52A C62A N32A 2(3) . . . . ?
N42A N32A C62A C52A -1(2) . . . . ?
P2A N32A C62A C52A -179.4(18) . . . . ?
N32A P2A N52A N62A -50.3(9) . . . . ?
N12A P2A N52A N62A 54.3(9) . . . . ?
Cu1A P2A N52A N62A -178.9(7) . . . . ?
N32A P2A N52A C92A 126.6(11) . . . . ?
N12A P2A N52A C92A -128.8(11) . . . . ?
Cu1A P2A N52A C92A -2.0(12) . . . . ?
C92A N52A N62A C72A -1.6(12) . . . . ?
P2A N52A N62A C72A 175.9(8) . . . . ?
C92A N52A N62A Cu2A 178.1(8) . . . . ?
P2A N52A N62A Cu2A -4.4(11) . . . . ?
N52A N62A C72A C82A 0.2(13) . . . . ?
Cu2A N62A C72A C82A -179.4(10) . . . . ?
N62A C72A C82A C92A 1.3(16) . . . . ?
C72A C82A C92A N52A -2.3(16) . . . . ?
N62A N52A C92A C82A 2.5(15) . . . . ?
P2A N52A C92A C82A -174.9(10) . . . . ?
N53A P3A N13A C33A -136.1(11) . . . . ?
N33A P3A N13A C33A 118.7(11) . . . . ?
Cu2A P3A N13A C33A -5.6(12) . . . . ?
N53A P3A N13A N23A 52.4(9) . . . . ?
N33A P3A N13A N23A -52.7(9) . . . . ?
Cu2A P3A N13A N23A -177.0(7) . . . . ?
C33A N13A N23A C13A 1.1(15) . . . . ?
P3A N13A N23A C13A 174.0(11) . . . . ?
C33A N13A N23A Cu3A -174.3(8) . . . . ?
P3A N13A N23A Cu3A -1.3(11) . . . . ?
N13A N23A C13A C23A -1.5(18) . . . . ?
Cu3A N23A C13A C23A 172.5(12) . . . . ?
N23A C13A C23A C33A 1(2) . . . . ?
C13A C23A C33A N13A -0.6(19) . . . . ?
N23A N13A C33A C23A -0.3(16) . . . . ?
P3A N13A C33A C23A -172.8(12) . . . . ?
N53A P3A N33A C63A 131.5(12) . . . . ?
N13A P3A N33A C63A -123.2(12) . . . . ?
Cu2A P3A N33A C63A 0.3(14) . . . . ?
N53A P3A N33A N43A -53.2(11) . . . . ?
N13A P3A N33A N43A 52.2(11) . . . . ?
Cu2A P3A N33A N43A 175.7(9) . . . . ?
C63A N33A N43A C43A 5.4(18) . . . . ?
P3A N33A N43A C43A -170.8(13) . . . . ?
C63A N33A N43A Cu3A 177.5(9) . . . . ?
P3A N33A N43A Cu3A 1.3(14) . . . . ?
N33A N43A C43A C53A -7(2) . . . . ?
Cu3A N43A C43A C53A -176.5(13) . . . . ?
N43A C43A C53A C63A 6(3) . . . . ?
C43A C53A C63A N33A -2(2) . . . . ?
N43A N33A C63A C53A -1.9(17) . . . . ?
P3A N33A C63A C53A 173.9(12) . . . . ?
N13A P3A N53A C93A 125.2(13) . . . . ?
N33A P3A N53A C93A -129.8(13) . . . . ?
Cu2A P3A N53A C93A -1.6(14) . . . . ?
N13A P3A N53A N63A -51.3(10) . . . . ?
N33A P3A N53A N63A 53.8(10) . . . . ?
Cu2A P3A N53A N63A -178.1(8) . . . . ?
C93A N53A N63A C73A 1.9(15) . . . . ?
P3A N53A N63A C73A 178.9(9) . . . . ?
C93A N53A N63A Cu3A -177.9(10) . . . . ?
P3A N53A N63A Cu3A -1.0(12) . . . . ?
N53A N63A C73A C83A -1.0(15) . . . . ?
Cu3A N63A C73A C83A 178.8(11) . . . . ?
N63A C73A C83A C93A -0.3(19) . . . . ?
C73A C83A C93A N53A 1.5(19) . . . . ?
N63A N53A C93A C83A -2.2(18) . . . . ?
P3A N53A C93A C83A -179.1(11) . . . . ?
N54A P4A N14A C34A 128.9(11) . . . . ?
N34A P4A N14A C34A -126.6(12) . . . . ?
Cu3A P4A N14A C34A 0.7(12) . . . . ?
N54A P4A N14A N24A -51.7(11) . . . . ?
N34A P4A N14A N24A 52.8(11) . . . . ?
Cu3A P4A N14A N24A -180.0(9) . . . . ?
C34A N14A N24A C14A 2.3(15) . . . . ?
P4A N14A N24A C14A -177.1(11) . . . . ?
C34A N14A N24A Cu4A -179.7(9) . . . . ?
P4A N14A N24A Cu4A 0.9(14) . . . . ?
N14A N24A C14A C24A -0.4(17) . . . . ?
Cu4A N24A C14A C24A -177.7(12) . . . . ?
N24A C14A C24A C34A -1.8(19) . . . . ?
C14A C24A C34A N14A 3.2(18) . . . . ?
N24A N14A C34A C24A -3.5(16) . . . . ?
P4A N14A C34A C24A 175.9(11) . . . . ?
N54A P4A N34A C64A -128.1(19) . . . . ?
N14A P4A N34A C64A 126.6(19) . . . . ?
Cu3A P4A N34A C64A 1(2) . . . . ?
N54A P4A N34A N44A 55.0(15) . . . . ?
N14A P4A N34A N44A -50.3(15) . . . . ?
Cu3A P4A N34A N44A -175.9(12) . . . . ?
C64A N34A N44A C44A 3(3) . . . . ?
P4A N34A N44A C44A -179.8(17) . . . . ?
C64A N34A N44A Cu4A 179.5(15) . . . . ?
P4A N34A N44A Cu4A -3.2(19) . . . . ?
N34A N44A C44A C54A 3(3) . . . . ?
Cu4A N44A C44A C54A -172.7(18) . . . . ?
N44A C44A C54A C64A -8(4) . . . . ?
C44A C54A C64A N34A 9(3) . . . . ?
N44A N34A C64A C54A -8(3) . . . . ?
P4A N34A C64A C54A 175.1(18) . . . . ?
N34A P4A N54A C94A 122.5(15) . . . . ?
N14A P4A N54A C94A -132.9(15) . . . . ?
Cu3A P4A N54A C94A -6.5(16) . . . . ?
N34A P4A N54A N64A -55.3(10) . . . . ?
N14A P4A N54A N64A 49.3(11) . . . . ?
Cu3A P4A N54A N64A 175.7(8) . . . . ?
C94A N54A N64A C74A 2.2(17) . . . . ?
P4A N54A N64A C74A -179.7(10) . . . . ?
C94A N54A N64A Cu4A -175.6(12) . . . . ?
P4A N54A N64A Cu4A 2.5(13) . . . . ?
N54A N64A C74A C84A -3.9(17) . . . . ?
Cu4A N64A C74A C84A 173.2(11) . . . . ?
N64A C74A C84A C94A 4(2) . . . . ?
C74A C84A C94A N54A -3(2) . . . . ?
N64A N54A C94A C84A 0(2) . . . . ?
P4A N54A C94A C84A -177.6(12) . . . . ?
N51B P1B N11B C31B 132(11) . . . . ?
N31B P1B N11B C31B -123(11) . . . . ?
Cu2B P1B N11B C31B 2(11) . . . . ?
N51B P1B N11B N21B -58(5) . . . . ?
N31B P1B N11B N21B 47(5) . . . . ?
Cu2B P1B N11B N21B 172(4) . . . . ?
C31B N11B N21B C11B -12(11) . . . . ?
P1B N11B N21B C11B 176(8) . . . . ?
C31B N11B N21B Cu1B -177(9) . . . . ?
P1B N11B N21B Cu1B 11(7) . . . . ?
N11B N21B C11B C21B 12(12) . . . . ?
Cu1B N21B C11B C21B 173(9) . . . . ?
N21B C11B C21B C31B -9(17) . . . . ?
C11B C21B C31B N11B 1(18) . . . . ?
N21B N11B C31B C21B 7(16) . . . . ?
P1B N11B C31B C21B 178(10) . . . . ?
N51B P1B N31B C61B -146(8) . . . . ?
N11B P1B N31B C61B 108(8) . . . . ?
Cu2B P1B N31B C61B -18(8) . . . . ?
N51B P1B N31B N41B 47(5) . . . . ?
N11B P1B N31B N41B -59(4) . . . . ?
Cu2B P1B N31B N41B 175(4) . . . . ?
C61B N31B N41B C41B 15(9) . . . . ?
P1B N31B N41B C41B -175(8) . . . . ?
C61B N31B N41B Cu1B -160(7) . . . . ?
P1B N31B N41B Cu1B 9(7) . . . . ?
N31B N41B C41B C51B -11(13) . . . . ?
Cu1B N41B C41B C51B 163(9) . . . . ?
N41B C41B C51B C61B 3(16) . . . . ?
C41B C51B C61B N31B 7(15) . . . . ?
N41B N31B C61B C51B -14(11) . . . . ?
P1B N31B C61B C51B 177(9) . . . . ?
N31B P1B N51B C91B 114(12) . . . . ?
N11B P1B N51B C91B -141(12) . . . . ?
Cu2B P1B N51B C91B -12(12) . . . . ?
N31B P1B N51B N61B -61(4) . . . . ?
N11B P1B N51B N61B 44(5) . . . . ?
Cu2B P1B N51B N61B 173(4) . . . . ?
C91B N51B N61B C71B 13(10) . . . . ?
P1B N51B N61B C71B -171(7) . . . . ?
C91B N51B N61B Cu1B -164(10) . . . . ?
P1B N51B N61B Cu1B 11(7) . . . . ?
N51B N61B C71B C81B -11(13) . . . . ?
Cu1B N61B C71B C81B 165(13) . . . . ?
N61B C71B C81B C91B 6(20) . . . . ?
C71B C81B C91B N51B 2(21) . . . . ?
N61B N51B C91B C81B -9(18) . . . . ?
P1B N51B C91B C81B 175(13) . . . . ?
N52B P2B N12B C32B -128(10) . . . . ?
N32B P2B N12B C32B 127(10) . . . . ?
Cu3B P2B N12B C32B -2(10) . . . . ?
N52B P2B N12B N22B 46(6) . . . . ?
N32B P2B N12B N22B -59(5) . . . . ?
Cu3B P2B N12B N22B 172(5) . . . . ?
C32B N12B N22B C12B 1(14) . . . . ?
P2B N12B N22B C12B -173(11) . . . . ?
C32B N12B N22B Cu2B -177(8) . . . . ?
P2B N12B N22B Cu2B 9(8) . . . . ?
N12B N22B C12B C22B -7(15) . . . . ?
Cu2B N22B C12B C22B 170(9) . . . . ?
N22B C12B C22B C32B 10(16) . . . . ?
C12B C22B C32B N12B -9(15) . . . . ?
N22B N12B C32B C22B 5(14) . . . . ?
P2B N12B C32B C22B 180(10) . . . . ?
N52B P2B N32B C62B 135(13) . . . . ?
N12B P2B N32B C62B -119(13) . . . . ?
Cu3B P2B N32B C62B 3(13) . . . . ?
N52B P2B N32B N42B -60(5) . . . . ?
N12B P2B N32B N42B 46(5) . . . . ?
Cu3B P2B N32B N42B 167(5) . . . . ?
C62B N32B N42B C42B -5(15) . . . . ?
P2B N32B N42B C42B -173(11) . . . . ?
C62B N32B N42B Cu2B 179(11) . . . . ?
P2B N32B N42B Cu2B 11(8) . . . . ?
N32B N42B C42B C52B 3(21) . . . . ?
Cu2B N42B C42B C52B 178(14) . . . . ?
N42B C42B C52B C62B 1(28) . . . . ?
C42B C52B C62B N32B -4(27) . . . . ?
N42B N32B C62B C52B 6(22) . . . . ?
P2B N32B C62B C52B 172(15) . . . . ?
N32B P2B N52B C92B -142(8) . . . . ?
N12B P2B N52B C92B 114(8) . . . . ?
Cu3B P2B N52B C92B -7(8) . . . . ?
N32B P2B N52B N62B 48(5) . . . . ?
N12B P2B N52B N62B -57(5) . . . . ?
Cu3B P2B N52B N62B -177(5) . . . . ?
C92B N52B N62B C72B 10(10) . . . . ?
P2B N52B N62B C72B -179(8) . . . . ?
C92B N52B N62B Cu2B -163(6) . . . . ?
P2B N52B N62B Cu2B 9(8) . . . . ?
N52B N62B C72B C82B -2(14) . . . . ?
Cu2B N62B C72B C82B 168(9) . . . . ?
N62B C72B C82B C92B -7(16) . . . . ?
C72B C82B C92B N52B 12(12) . . . . ?
N62B N52B C92B C82B -14(10) . . . . ?
P2B N52B C92B C82B 174(8) . . . . ?
N53B P3B N13B C33B 133(11) . . . . ?
N33B P3B N13B C33B -122(11) . . . . ?
Cu4B P3B N13B C33B 4(12) . . . . ?
N53B P3B N13B N23B -54(5) . . . . ?
N33B P3B N13B N23B 51(5) . . . . ?
Cu4B P3B N13B N23B 177(5) . . . . ?
C33B N13B N23B C13B -6(12) . . . . ?
P3B N13B N23B C13B 180(7) . . . . ?
C33B N13B N23B Cu3B 178(9) . . . . ?
P3B N13B N23B Cu3B 4(7) . . . . ?
N13B N23B C13B C23B 13(10) . . . . ?
Cu3B N23B C13B C23B -173(8) . . . . ?
N23B C13B C23B C33B -16(11) . . . . ?
C13B C23B C33B N13B 11(13) . . . . ?
N23B N13B C33B C23B -4(14) . . . . ?
P3B N13B C33B C23B 170(8) . . . . ?
N53B P3B N33B C63B -144(7) . . . . ?
N13B P3B N33B C63B 110(7) . . . . ?
Cu4B P3B N33B C63B -22(7) . . . . ?
N53B P3B N33B N43B 52(4) . . . . ?
N13B P3B N33B N43B -53(4) . . . . ?
Cu4B P3B N33B N43B 175(4) . . . . ?
C63B N33B N43B C43B 8(8) . . . . ?
P3B N33B N43B C43B 175(6) . . . . ?
C63B N33B N43B Cu3B -166(6) . . . . ?
P3B N33B N43B Cu3B 0(6) . . . . ?
N33B N43B C43B C53B -1(11) . . . . ?
Cu3B N43B C43B C53B 171(7) . . . . ?
N43B C43B C53B C63B -6(13) . . . . ?
C43B C53B C63B N33B 11(11) . . . . ?
N43B N33B C63B C53B -12(9) . . . . ?
P3B N33B C63B C53B -178(7) . . . . ?
N33B P3B N53B C93B 121(9) . . . . ?
N13B P3B N53B C93B -133(9) . . . . ?
Cu4B P3B N53B C93B 1(9) . . . . ?
N33B P3B N53B N63B -56(5) . . . . ?
N13B P3B N53B N63B 49(5) . . . . ?
Cu4B P3B N53B N63B -177(4) . . . . ?
C93B N53B N63B C73B 11(11) . . . . ?
P3B N53B N63B C73B -171(10) . . . . ?
C93B N53B N63B Cu3B -174(7) . . . . ?
P3B N53B N63B Cu3B 4(7) . . . . ?
N53B N63B C73B C83B -7(16) . . . . ?
Cu3B N63B C73B C83B 180(8) . . . . ?
N63B C73B C83B C93B 0(19) . . . . ?
C73B C83B C93B N53B 7(16) . . . . ?
N63B N53B C93B C83B -11(12) . . . . ?
P3B N53B C93B C83B 171(8) . . . . ?
N54B P4B N14B C34B -141(9) . . . . ?
N34B P4B N14B C34B 114(9) . . . . ?
Cu1B P4B N14B C34B -14(9) 1_464 . . . ?
N54B P4B N14B N24B 51(5) . . . . ?
N34B P4B N14B N24B -54(5) . . . . ?
Cu1B P4B N14B N24B 178(5) 1_464 . . . ?
C34B N14B N24B C14B 19(8) . . . . ?
P4B N14B N24B C14B -171(7) . . . . ?
C34B N14B N24B Cu4B -170(7) . . . . ?
P4B N14B N24B Cu4B 0(7) . . . . ?
N14B N24B C14B C24B -15(10) . . . . ?
Cu4B N24B C14B C24B 177(7) . . . . ?
N24B C14B C24B C34B 6(14) . . . . ?
C14B C24B C34B N14B 6(14) . . . . ?
N24B N14B C34B C24B -16(11) . . . . ?
P4B N14B C34B C24B 174(8) . . . . ?
N54B P4B N34B C64B 132(10) . . . . ?
N14B P4B N34B C64B -122(10) . . . . ?
Cu1B P4B N34B C64B 5(10) 1_464 . . . ?
N54B P4B N34B N44B -55(5) . . . . ?
N14B P4B N34B N44B 51(5) . . . . ?
Cu1B P4B N34B N44B 178(5) 1_464 . . . ?
C64B N34B N44B C44B -15(9) . . . . ?
P4B N34B N44B C44B 171(8) . . . . ?
C64B N34B N44B Cu4B 177(7) . . . . ?
P4B N34B N44B Cu4B 3(7) . . . . ?
N34B N44B C44B C54B 15(11) . . . . ?
Cu4B N44B C44B C54B 179(8) . . . . ?
N44B C44B C54B C64B -9(15) . . . . ?
C44B C54B C64B N34B -1(15) . . . . ?
N44B N34B C64B C54B 10(13) . . . . ?
P4B N34B C64B C54B -176(9) . . . . ?
N34B P4B N54B C94B -122(8) . . . . ?
N14B P4B N54B C94B 132(8) . . . . ?
Cu1B P4B N54B C94B 7(8) 1_464 . . . ?
N34B P4B N54B N64B 53(5) . . . . ?
N14B P4B N54B N64B -52(5) . . . . ?
Cu1B P4B N54B N64B -178(5) 1_464 . . . ?
C94B N54B N64B C74B 7(12) . . . . ?
P4B N54B N64B C74B -169(10) . . . . ?
C94B N54B N64B Cu4B 177(7) . . . . ?
P4B N54B N64B Cu4B 1(7) . . . . ?
N54B N64B C74B C84B -2(15) . . . . ?
Cu4B N64B C74B C84B -168(8) . . . . ?
N64B C74B C84B C94B -5(17) . . . . ?
C74B C84B C94B N54B 9(14) . . . . ?
N64B N54B C94B C84B -10(11) . . . . ?
P4B N54B C94B C84B 166(9) . . . . ?

_refine_diff_density_max         0.863
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.106


####################################################################### 
# 
# 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_l0683a
_database_code_depnum_ccdc_archive 'CCDC 1427175'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H9 Cu N6 P, F6 P, 3(C2 H4 Cl2)'
_chemical_formula_sum            'C15 H21 Cl6 Cu F6 N6 P2'
_chemical_formula_weight         737.56

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.2193(6)
_cell_length_b                   21.2193(6)
_cell_length_c                   10.6362(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4147.4(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    37064
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      27.50

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0098341 0.0168836 0.0893284 -0.0494070 -0.0051715 0.0058218
-0.0205745 -0.0514711 0.0287166

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.545
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41758
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6026
_reflns_number_gt                5335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       Peakref
_computing_data_reduction        Eval15
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+0.5432P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6026
_refine_ls_number_parameters     381
_refine_ls_number_restraints     250
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.990
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.6667 0.3333 0.75118(12) 0.0204(3) Uani 0.851(3) 3 d DS T P A 1
P1A P 0.6667 0.3333 0.4509(3) 0.0188(6) Uani 0.851(3) 3 d DS T P A 1
N11A N 0.6124(3) 0.2406(2) 0.6480(4) 0.0195(12) Uani 0.851(3) 1 d D . P A 1
N21A N 0.6166(3) 0.2515(3) 0.5201(4) 0.0183(11) Uani 0.851(3) 1 d D . P A 1
C11A C 0.5769(4) 0.1855(4) 0.4608(6) 0.0274(19) Uani 0.851(3) 1 d D . P A 1
H11A H 0.5718 0.1780 0.3725 0.033 Uiso 0.851(3) 1 calc R U P A 1
C21A C 0.5467(6) 0.1335(4) 0.5489(6) 0.0328(19) Uani 0.851(3) 1 d D . P A 1
H21A H 0.5161 0.0827 0.5363 0.039 Uiso 0.851(3) 1 calc R U P A 1
C31A C 0.5703(4) 0.1707(3) 0.6645(7) 0.0280(19) Uani 0.851(3) 1 d D . P A 1
H31A H 0.5572 0.1477 0.7444 0.034 Uiso 0.851(3) 1 calc R U P A 1
Cu2A Cu 0.6667 0.3333 0.25195(12) 0.0253(3) Uani 0.851(3) 3 d DS T P A 1
P2A P 0.6667 0.3333 -0.0521(2) 0.0192(6) Uani 0.851(3) 3 d DS T P A 1
N12A N 0.5741(3) 0.2791(4) 0.1461(4) 0.0215(12) Uani 0.851(3) 1 d D . P A 1
N22A N 0.5838(2) 0.2848(4) 0.0172(4) 0.0201(12) Uani 0.851(3) 1 d D . P A 1
C12A C 0.5185(4) 0.2465(6) -0.0431(6) 0.029(2) Uani 0.851(3) 1 d D . P A 1
H12A H 0.5110 0.2440 -0.1314 0.035 Uiso 0.851(3) 1 calc R U P A 1
C22A C 0.4665(3) 0.2128(4) 0.0454(6) 0.0312(18) Uani 0.851(3) 1 d D . P A 1
H22A H 0.4160 0.1803 0.0324 0.037 Uiso 0.851(3) 1 calc R U P A 1
C32A C 0.5036(3) 0.2366(6) 0.1617(6) 0.0254(18) Uani 0.851(3) 1 d D . P A 1
H32A H 0.4803 0.2234 0.2414 0.030 Uiso 0.851(3) 1 calc R U P A 1
Cu1B Cu 0.6667 0.3333 -0.1246(10) 0.0306(17) Uiso 0.149(3) 3 d DS . P A 2
P1B P 0.6667 0.3333 0.1784(13) 0.0306(17) Uiso 0.149(3) 3 d DS . P A 2
N11B N 0.5737(8) 0.281(3) -0.0194(17) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
N21B N 0.5837(7) 0.289(3) 0.1091(17) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
C11B C 0.5183(11) 0.250(5) 0.170(2) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
H11B H 0.5110 0.2431 0.2578 0.037 Uiso 0.149(3) 1 calc R U P A 2
C21B C 0.4661(9) 0.224(3) 0.081(3) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
H21B H 0.4152 0.2041 0.0912 0.037 Uiso 0.149(3) 1 calc R U P A 2
C31B C 0.5047(13) 0.232(4) -0.033(3) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
H31B H 0.4836 0.2056 -0.1079 0.037 Uiso 0.149(3) 1 calc R U P A 2
Cu2B Cu 0.6667 0.3333 0.3750(10) 0.0306(17) Uiso 0.149(3) 3 d DS . P A 2
P2B P 0.6667 0.3333 0.6783(13) 0.0306(17) Uiso 0.149(3) 3 d DS . P A 2
N12B N 0.608(2) 0.2417(9) 0.4813(17) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
N22B N 0.624(2) 0.2505(6) 0.6077(18) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
C12B C 0.590(4) 0.1849(10) 0.668(3) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
H12B H 0.5940 0.1768 0.7551 0.037 Uiso 0.149(3) 1 calc R U P A 2
C22B C 0.549(4) 0.1340(12) 0.583(3) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
H22B H 0.5182 0.0833 0.5969 0.037 Uiso 0.149(3) 1 calc R U P A 2
C32B C 0.561(4) 0.1721(13) 0.468(3) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
H32B H 0.5376 0.1500 0.3912 0.037 Uiso 0.149(3) 1 calc R U P A 2
Cu3 Cu 0.0000 0.0000 0.57238(7) 0.01261(18) Uani 1 3 d DS TU P . .
P3 P 0.0000 0.0000 0.26829(15) 0.0099(4) Uani 1 3 d DS TU P . .
N13 N 0.0930(2) 0.0411(2) 0.4693(3) 0.0156(8) Uani 1 1 d D U . . .
N23 N 0.08266(17) 0.0362(2) 0.3401(3) 0.0121(7) Uani 1 1 d D U . . .
C13 C 0.1485(2) 0.0642(3) 0.2804(4) 0.0168(10) Uani 1 1 d D U . . .
H13 H 0.1559 0.0672 0.1920 0.020 Uiso 1 1 calc R U . . .
C23 C 0.2008(3) 0.0867(3) 0.3686(4) 0.0231(12) Uani 1 1 d D U . . .
H23 H 0.2517 0.1082 0.3554 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1640(2) 0.0718(3) 0.4851(4) 0.0182(10) Uani 1 1 d D U . . .
H33 H 0.1874 0.0825 0.5647 0.022 Uiso 1 1 calc R U . . .
P4 P 0.40424(8) 0.22198(8) 0.51531(16) 0.0274(3) Uani 1 1 d . . . . .
F14 F 0.4366(2) 0.2168(4) 0.6453(3) 0.0749(15) Uani 1 1 d . . . . .
F24 F 0.4025(3) 0.1509(2) 0.4680(6) 0.0808(18) Uani 1 1 d . . . . .
F34 F 0.3711(2) 0.2269(2) 0.3807(4) 0.0641(13) Uani 1 1 d . . . . .
F44 F 0.4052(3) 0.2924(2) 0.5591(6) 0.0810(16) Uani 1 1 d . . . . .
F54 F 0.48413(18) 0.2690(2) 0.4597(4) 0.0496(10) Uani 1 1 d . . . . .
F64 F 0.32389(17) 0.1749(2) 0.5691(3) 0.0520(11) Uani 1 1 d . . . . .
Cl15 Cl 0.42674(11) 0.45180(10) 0.3529(2) 0.0570(5) Uani 1 1 d . . . . .
Cl25 Cl 0.54819(10) 0.44952(13) 0.14064(16) 0.0608(5) Uani 1 1 d . . . . .
C15 C 0.4085(4) 0.3973(4) 0.2155(8) 0.060(2) Uani 1 1 d . . . . .
H15A H 0.3603 0.3529 0.2246 0.071 Uiso 1 1 calc R U . . .
H15B H 0.4061 0.4247 0.1421 0.071 Uiso 1 1 calc R U . . .
C25 C 0.4624(4) 0.3759(5) 0.1909(10) 0.069(3) Uani 1 1 d . . . . .
H25A H 0.4435 0.3377 0.1253 0.082 Uiso 1 1 calc R U . . .
H25B H 0.4698 0.3546 0.2684 0.082 Uiso 1 1 calc R U . . .
Cl16 Cl 0.21386(9) 0.28206(10) 0.60163(17) 0.0500(5) Uani 1 1 d . . . . .
Cl26 Cl 0.11153(8) 0.21384(8) 0.34494(15) 0.0406(3) Uani 1 1 d . . . . .
C16 C 0.2469(3) 0.2805(4) 0.4500(6) 0.0360(15) Uani 1 1 d . . . . .
H16A H 0.2981 0.3201 0.4431 0.043 Uiso 1 1 calc R U . . .
H16B H 0.2458 0.2337 0.4377 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2021(3) 0.2896(3) 0.3477(6) 0.0367(14) Uani 1 1 d . . . . .
H26A H 0.2254 0.2940 0.2651 0.044 Uiso 1 1 calc R U . . .
H26B H 0.2005 0.3348 0.3629 0.044 Uiso 1 1 calc R U . . .
Cl17 Cl 0.58485(10) 0.63079(12) 0.3709(2) 0.0588(5) Uani 1 1 d D . . . .
Cl27 Cl 0.75936(9) 0.72242(9) 0.10262(17) 0.0458(4) Uani 1 1 d D . . . .
C17A C 0.6656(17) 0.6926(13) 0.284(3) 0.090(12) Uani 0.36(3) 1 d D U P B 3
H17A H 0.6621 0.7356 0.2585 0.108 Uiso 0.36(3) 1 calc R U P B 3
H17B H 0.7086 0.7096 0.3394 0.108 Uiso 0.36(3) 1 calc R U P B 3
C27A C 0.6745(12) 0.6602(12) 0.180(2) 0.066(9) Uani 0.36(3) 1 d D U P B 3
H27A H 0.6335 0.6465 0.1208 0.079 Uiso 0.36(3) 1 calc R U P B 3
H27B H 0.6749 0.6154 0.2040 0.079 Uiso 0.36(3) 1 calc R U P B 3
C17B C 0.6685(7) 0.6537(11) 0.2914(15) 0.074(6) Uani 0.64(3) 1 d D U P B 4
H17C H 0.7098 0.6776 0.3509 0.088 Uiso 0.64(3) 1 calc R U P B 4
H17D H 0.6665 0.6089 0.2594 0.088 Uiso 0.64(3) 1 calc R U P B 4
C27B C 0.6784(8) 0.6997(10) 0.1933(16) 0.071(6) Uani 0.64(3) 1 d D U P B 4
H27C H 0.6822 0.7450 0.2268 0.086 Uiso 0.64(3) 1 calc R U P B 4
H27D H 0.6354 0.6765 0.1374 0.086 Uiso 0.64(3) 1 calc R U P B 4


_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
Cu1A N11A 2.033(4) 2_655 ?
Cu1A N11A 2.033(4) 3_665 ?
Cu1A N11A 2.033(4) . ?
Cu1A P2A 2.092(3) 1_556 ?
P1A N21A 1.686(5) 2_655 ?
P1A N21A 1.686(5) . ?
P1A N21A 1.686(5) 3_665 ?
P1A Cu2A 2.116(3) . ?
N11A C31A 1.306(7) . ?
N11A N21A 1.375(6) . ?
N21A C11A 1.374(7) . ?
C11A C21A 1.342(8) . ?
C11A H11A 0.9500 . ?
C21A C31A 1.410(8) . ?
C21A H21A 0.9500 . ?
C31A H31A 0.9500 . ?
Cu2A N12A 2.047(4) 2_655 ?
Cu2A N12A 2.047(4) . ?
Cu2A N12A 2.048(4) 3_665 ?
P2A N22A 1.699(5) 2_655 ?
P2A N22A 1.699(5) . ?
P2A N22A 1.699(5) 3_665 ?
P2A Cu1A 2.092(3) 1_554 ?
N12A C32A 1.316(7) . ?
N12A N22A 1.382(6) . ?
N22A C12A 1.366(7) . ?
C12A C22A 1.351(8) . ?
C12A H12A 0.9500 . ?
C22A C32A 1.417(8) . ?
C22A H22A 0.9500 . ?
C32A H32A 0.9500 . ?
Cu1B N11B 2.046(11) 2_655 ?
Cu1B N11B 2.046(11) 3_665 ?
Cu1B N11B 2.046(11) . ?
Cu1B P2B 2.096(18) 1_554 ?
P1B N21B 1.694(11) . ?
P1B N21B 1.694(11) 2_655 ?
P1B N21B 1.694(11) 3_665 ?
P1B Cu2B 2.091(18) . ?
N11B C31B 1.314(12) . ?
N11B N21B 1.380(11) . ?
N21B C11B 1.371(12) . ?
C11B C21B 1.348(12) . ?
C11B H11B 0.9500 . ?
C21B C31B 1.418(13) . ?
C21B H21B 0.9500 . ?
C31B H31B 0.9500 . ?
Cu2B N12B 2.047(11) . ?
Cu2B N12B 2.047(11) 2_655 ?
Cu2B N12B 2.047(11) 3_665 ?
P2B N22B 1.697(11) 2_655 ?
P2B N22B 1.697(11) . ?
P2B N22B 1.697(11) 3_665 ?
P2B Cu1B 2.096(18) 1_556 ?
N12B C32B 1.312(12) . ?
N12B N22B 1.377(11) . ?
N22B C12B 1.368(11) . ?
C12B C22B 1.345(12) . ?
C12B H12B 0.9500 . ?
C22B C32B 1.416(12) . ?
C22B H22B 0.9500 . ?
C32B H32B 0.9500 . ?
Cu3 N13 2.034(4) . ?
Cu3 N13 2.034(4) 3 ?
Cu3 N13 2.034(4) 2 ?
Cu3 P3 2.0838(17) 4 ?
P3 N23 1.704(3) 3 ?
P3 N23 1.704(3) 2 ?
P3 N23 1.704(3) . ?
P3 Cu3 2.0838(17) 4_554 ?
N13 C33 1.319(6) . ?
N13 N23 1.387(4) . ?
N23 C13 1.370(5) . ?
C13 C23 1.345(6) . ?
C13 H13 0.9500 . ?
C23 C33 1.414(6) . ?
C23 H23 0.9500 . ?
C33 H33 0.9500 . ?
P4 F44 1.555(4) . ?
P4 F24 1.572(5) . ?
P4 F14 1.573(4) . ?
P4 F54 1.590(4) . ?
P4 F64 1.590(3) . ?
P4 F34 1.621(4) . ?
Cl15 C15 1.782(8) . ?
Cl25 C25 1.788(8) . ?
C15 C25 1.448(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
Cl16 C16 1.765(7) . ?
Cl26 C26 1.785(6) . ?
C16 C26 1.520(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
Cl17 C17B 1.800(11) . ?
Cl17 C17A 1.804(13) . ?
Cl27 C27A 1.810(12) . ?
Cl27 C27B 1.812(11) . ?
C17A C27A 1.370(17) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C17B C27B 1.372(15) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11A Cu1A N11A 93.62(17) 2_655 3_665 ?
N11A Cu1A N11A 93.62(17) 2_655 . ?
N11A Cu1A N11A 93.62(17) 3_665 . ?
N11A Cu1A P2A 122.66(13) 2_655 1_556 ?
N11A Cu1A P2A 122.66(13) 3_665 1_556 ?
N11A Cu1A P2A 122.66(13) . 1_556 ?
N21A P1A N21A 102.3(2) 2_655 . ?
N21A P1A N21A 102.3(2) 2_655 3_665 ?
N21A P1A N21A 102.3(2) . 3_665 ?
N21A P1A Cu2A 115.90(17) 2_655 . ?
N21A P1A Cu2A 115.90(17) . . ?
N21A P1A Cu2A 115.90(17) 3_665 . ?
C31A N11A N21A 105.8(5) . . ?
C31A N11A Cu1A 139.6(4) . . ?
N21A N11A Cu1A 114.5(4) . . ?
C11A N21A N11A 109.2(5) . . ?
C11A N21A P1A 126.8(4) . . ?
N11A N21A P1A 124.0(4) . . ?
C21A C11A N21A 108.3(5) . . ?
C21A C11A H11A 125.8 . . ?
N21A C11A H11A 125.8 . . ?
C11A C21A C31A 105.0(5) . . ?
C11A C21A H21A 127.5 . . ?
C31A C21A H21A 127.5 . . ?
N11A C31A C21A 111.6(6) . . ?
N11A C31A H31A 124.2 . . ?
C21A C31A H31A 124.2 . . ?
N12A Cu2A N12A 92.64(17) 2_655 . ?
N12A Cu2A N12A 92.65(17) 2_655 3_665 ?
N12A Cu2A N12A 92.65(17) . 3_665 ?
N12A Cu2A P1A 123.37(13) 2_655 . ?
N12A Cu2A P1A 123.37(13) . . ?
N12A Cu2A P1A 123.37(13) 3_665 . ?
N22A P2A N22A 102.5(2) 2_655 . ?
N22A P2A N22A 102.5(2) 2_655 3_665 ?
N22A P2A N22A 102.5(2) . 3_665 ?
N22A P2A Cu1A 115.76(17) 2_655 1_554 ?
N22A P2A Cu1A 115.75(17) . 1_554 ?
N22A P2A Cu1A 115.75(17) 3_665 1_554 ?
C32A N12A N22A 104.7(5) . . ?
C32A N12A Cu2A 139.4(4) . . ?
N22A N12A Cu2A 115.9(4) . . ?
C12A N22A N12A 110.5(5) . . ?
C12A N22A P2A 126.2(4) . . ?
N12A N22A P2A 123.2(4) . . ?
C22A C12A N22A 107.8(5) . . ?
C22A C12A H12A 126.1 . . ?
N22A C12A H12A 126.1 . . ?
C12A C22A C32A 105.0(5) . . ?
C12A C22A H22A 127.5 . . ?
C32A C22A H22A 127.5 . . ?
N12A C32A C22A 111.9(5) . . ?
N12A C32A H32A 124.1 . . ?
C22A C32A H32A 124.1 . . ?
N11B Cu1B N11B 92.9(7) 2_655 3_665 ?
N11B Cu1B N11B 92.9(7) 2_655 . ?
N11B Cu1B N11B 92.9(7) 3_665 . ?
N11B Cu1B P2B 123.2(5) 2_655 1_554 ?
N11B Cu1B P2B 123.2(5) 3_665 1_554 ?
N11B Cu1B P2B 123.2(5) . 1_554 ?
N21B P1B N21B 102.5(7) . 2_655 ?
N21B P1B N21B 102.5(7) . 3_665 ?
N21B P1B N21B 102.5(7) 2_655 3_665 ?
N21B P1B Cu2B 115.8(6) . . ?
N21B P1B Cu2B 115.8(6) 2_655 . ?
N21B P1B Cu2B 115.8(6) 3_665 . ?
C31B N11B N21B 104.3(13) . . ?
C31B N11B Cu1B 139.5(15) . . ?
N21B N11B Cu1B 115.3(10) . . ?
C11B N21B N11B 110.1(11) . . ?
C11B N21B P1B 126.1(14) . . ?
N11B N21B P1B 123.6(12) . . ?
C21B C11B N21B 107.1(13) . . ?
C21B C11B H11B 126.4 . . ?
N21B C11B H11B 126.4 . . ?
C11B C21B C31B 104.0(14) . . ?
C11B C21B H21B 128.0 . . ?
C31B C21B H21B 128.0 . . ?
N11B C31B C21B 110.6(16) . . ?
N11B C31B H31B 124.7 . . ?
C21B C31B H31B 124.7 . . ?
N12B Cu2B N12B 92.4(7) . 2_655 ?
N12B Cu2B N12B 92.4(7) . 3_665 ?
N12B Cu2B N12B 92.4(7) 2_655 3_665 ?
N12B Cu2B P1B 123.5(5) . . ?
N12B Cu2B P1B 123.5(5) 2_655 . ?
N12B Cu2B P1B 123.5(5) 3_665 . ?
N22B P2B N22B 101.9(7) 2_655 . ?
N22B P2B N22B 101.9(7) 2_655 3_665 ?
N22B P2B N22B 101.9(7) . 3_665 ?
N22B P2B Cu1B 116.3(6) 2_655 1_556 ?
N22B P2B Cu1B 116.3(6) . 1_556 ?
N22B P2B Cu1B 116.2(6) 3_665 1_556 ?
C32B N12B N22B 104.7(11) . . ?
C32B N12B Cu2B 140.4(13) . . ?
N22B N12B Cu2B 114.7(11) . . ?
C12B N22B N12B 110.7(11) . . ?
C12B N22B P2B 125.6(14) . . ?
N12B N22B P2B 122.7(14) . . ?
C22B C12B N22B 107.5(12) . . ?
C22B C12B H12B 126.3 . . ?
N22B C12B H12B 126.3 . . ?
C12B C22B C32B 105.3(11) . . ?
C12B C22B H22B 127.4 . . ?
C32B C22B H22B 127.4 . . ?
N12B C32B C22B 111.7(12) . . ?
N12B C32B H32B 124.1 . . ?
C22B C32B H32B 124.1 . . ?
N13 Cu3 N13 93.68(13) . 3 ?
N13 Cu3 N13 93.68(13) . 2 ?
N13 Cu3 N13 93.68(13) 3 2 ?
N13 Cu3 P3 122.62(9) . 4 ?
N13 Cu3 P3 122.62(9) 3 4 ?
N13 Cu3 P3 122.62(9) 2 4 ?
N23 P3 N23 101.45(14) 3 2 ?
N23 P3 N23 101.45(14) 3 . ?
N23 P3 N23 101.45(14) 2 . ?
N23 P3 Cu3 116.64(12) 3 4_554 ?
N23 P3 Cu3 116.64(12) 2 4_554 ?
N23 P3 Cu3 116.64(12) . 4_554 ?
C33 N13 N23 105.2(3) . . ?
C33 N13 Cu3 140.1(3) . . ?
N23 N13 Cu3 114.7(3) . . ?
C13 N23 N13 109.7(3) . . ?
C13 N23 P3 125.8(3) . . ?
N13 N23 P3 124.5(3) . . ?
C23 C13 N23 108.2(4) . . ?
C23 C13 H13 125.9 . . ?
N23 C13 H13 125.9 . . ?
C13 C23 C33 105.5(4) . . ?
C13 C23 H23 127.3 . . ?
C33 C23 H23 127.3 . . ?
N13 C33 C23 111.4(4) . . ?
N13 C33 H33 124.3 . . ?
C23 C33 H33 124.3 . . ?
F44 P4 F24 178.6(4) . . ?
F44 P4 F14 90.5(4) . . ?
F24 P4 F14 90.9(4) . . ?
F44 P4 F54 90.6(2) . . ?
F24 P4 F54 89.4(3) . . ?
F14 P4 F54 90.3(2) . . ?
F44 P4 F64 89.4(3) . . ?
F24 P4 F64 90.5(3) . . ?
F14 P4 F64 90.5(2) . . ?
F54 P4 F64 179.2(2) . . ?
F44 P4 F34 90.0(3) . . ?
F24 P4 F34 88.6(3) . . ?
F14 P4 F34 179.5(3) . . ?
F54 P4 F34 89.5(2) . . ?
F64 P4 F34 89.7(2) . . ?
C25 C15 Cl15 113.7(6) . . ?
C25 C15 H15A 108.8 . . ?
Cl15 C15 H15A 108.8 . . ?
C25 C15 H15B 108.8 . . ?
Cl15 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C25 Cl25 113.5(6) . . ?
C15 C25 H25A 108.9 . . ?
Cl25 C25 H25A 108.9 . . ?
C15 C25 H25B 108.9 . . ?
Cl25 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C16 Cl16 111.8(4) . . ?
C26 C16 H16A 109.3 . . ?
Cl16 C16 H16A 109.3 . . ?
C26 C16 H16B 109.3 . . ?
Cl16 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C16 C26 Cl26 111.0(4) . . ?
C16 C26 H26A 109.4 . . ?
Cl26 C26 H26A 109.4 . . ?
C16 C26 H26B 109.4 . . ?
Cl26 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C27A C17A Cl17 111.7(13) . . ?
C27A C17A H17A 109.3 . . ?
Cl17 C17A H17A 109.3 . . ?
C27A C17A H17B 109.3 . . ?
Cl17 C17A H17B 109.3 . . ?
H17A C17A H17B 107.9 . . ?
C17A C27A Cl27 109.8(12) . . ?
C17A C27A H27A 109.7 . . ?
Cl27 C27A H27A 109.7 . . ?
C17A C27A H27B 109.7 . . ?
Cl27 C27A H27B 109.7 . . ?
H27A C27A H27B 108.2 . . ?
C27B C17B Cl17 109.1(10) . . ?
C27B C17B H17C 109.9 . . ?
Cl17 C17B H17C 109.9 . . ?
C27B C17B H17D 109.9 . . ?
Cl17 C17B H17D 109.9 . . ?
H17C C17B H17D 108.3 . . ?
C17B C27B Cl27 112.4(9) . . ?
C17B C27B H27C 109.1 . . ?
Cl27 C27B H27C 109.1 . . ?
C17B C27B H27D 109.1 . . ?
Cl27 C27B H27D 109.1 . . ?
H27C C27B H27D 107.9 . . ?

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
C31A N11A N21A C11A -1.4(9) . . . . ?
Cu1A N11A N21A C11A -178.8(6) . . . . ?
C31A N11A N21A P1A -178.5(6) . . . . ?
Cu1A N11A N21A P1A 4.1(8) . . . . ?
N21A P1A N21A C11A -126.3(8) 2_655 . . . ?
N21A P1A N21A C11A 127.9(8) 3_665 . . . ?
Cu2A P1A N21A C11A 0.8(8) . . . . ?
N21A P1A N21A N11A 50.2(6) 2_655 . . . ?
N21A P1A N21A N11A -55.5(5) 3_665 . . . ?
Cu2A P1A N21A N11A 177.3(5) . . . . ?
N11A N21A C11A C21A 1.2(11) . . . . ?
P1A N21A C11A C21A 178.2(8) . . . . ?
N21A C11A C21A C31A -0.5(12) . . . . ?
N21A N11A C31A C21A 1.1(10) . . . . ?
Cu1A N11A C31A C21A 177.4(8) . . . . ?
C11A C21A C31A N11A -0.4(13) . . . . ?
C32A N12A N22A C12A 1.1(12) . . . . ?
Cu2A N12A N22A C12A 180.0(7) . . . . ?
C32A N12A N22A P2A -178.9(8) . . . . ?
Cu2A N12A N22A P2A -0.1(10) . . . . ?
N22A P2A N22A C12A -127.0(9) 2_655 . . . ?
N22A P2A N22A C12A 127.0(10) 3_665 . . . ?
Cu1A P2A N22A C12A 0.0(9) 1_554 . . . ?
N22A P2A N22A N12A 53.1(7) 2_655 . . . ?
N22A P2A N22A N12A -53.0(6) 3_665 . . . ?
Cu1A P2A N22A N12A -180.0(6) 1_554 . . . ?
N12A N22A C12A C22A -3.0(11) . . . . ?
P2A N22A C12A C22A 177.0(7) . . . . ?
N22A C12A C22A C32A 3.4(11) . . . . ?
N22A N12A C32A C22A 1.1(12) . . . . ?
Cu2A N12A C32A C22A -177.3(7) . . . . ?
C12A C22A C32A N12A -2.9(12) . . . . ?
C31B N11B N21B C11B -7(9) . . . . ?
Cu1B N11B N21B C11B -178(6) . . . . ?
C31B N11B N21B P1B 167(6) . . . . ?
Cu1B N11B N21B P1B -4(8) . . . . ?
N21B P1B N21B C11B 123(8) 2_655 . . . ?
N21B P1B N21B C11B -131(8) 3_665 . . . ?
Cu2B P1B N21B C11B -4(8) . . . . ?
N21B P1B N21B N11B -50(5) 2_655 . . . ?
N21B P1B N21B N11B 55(5) 3_665 . . . ?
Cu2B P1B N21B N11B -178(5) . . . . ?
N11B N21B C11B C21B -6(10) . . . . ?
P1B N21B C11B C21B -180(5) . . . . ?
N21B C11B C21B C31B 15(9) . . . . ?
N21B N11B C31B C21B 17(8) . . . . ?
Cu1B N11B C31B C21B -176(6) . . . . ?
C11B C21B C31B N11B -21(8) . . . . ?
C32B N12B N22B C12B 4(8) . . . . ?
Cu2B N12B N22B C12B -172(4) . . . . ?
C32B N12B N22B P2B -165(5) . . . . ?
Cu2B N12B N22B P2B 20(6) . . . . ?
N22B P2B N22B C12B 128(6) 2_655 . . . ?
N22B P2B N22B C12B -127(6) 3_665 . . . ?
Cu1B P2B N22B C12B 1(6) 1_556 . . . ?
N22B P2B N22B N12B -65(4) 2_655 . . . ?
N22B P2B N22B N12B 40(4) 3_665 . . . ?
Cu1B P2B N22B N12B 168(4) 1_556 . . . ?
N12B N22B C12B C22B -3(9) . . . . ?
P2B N22B C12B C22B 166(6) . . . . ?
N22B C12B C22B C32B 1(10) . . . . ?
N22B N12B C32B C22B -3(9) . . . . ?
Cu2B N12B C32B C22B 170(6) . . . . ?
C12B C22B C32B N12B 2(11) . . . . ?
C33 N13 N23 C13 0.3(6) . . . . ?
Cu3 N13 N23 C13 -178.9(3) . . . . ?
C33 N13 N23 P3 179.7(3) . . . . ?
Cu3 N13 N23 P3 0.5(5) . . . . ?
N23 P3 N23 C13 126.9(5) 3 . . . ?
N23 P3 N23 C13 -128.8(5) 2 . . . ?
Cu3 P3 N23 C13 -1.0(5) 4_554 . . . ?
N23 P3 N23 N13 -52.5(4) 3 . . . ?
N23 P3 N23 N13 51.8(4) 2 . . . ?
Cu3 P3 N23 N13 179.7(3) 4_554 . . . ?
N13 N23 C13 C23 0.1(6) . . . . ?
P3 N23 C13 C23 -179.3(4) . . . . ?
N23 C13 C23 C33 -0.5(6) . . . . ?
N23 N13 C33 C23 -0.6(6) . . . . ?
Cu3 N13 C33 C23 178.3(4) . . . . ?
C13 C23 C33 N13 0.7(6) . . . . ?
Cl15 C15 C25 Cl25 -70.7(9) . . . . ?
Cl16 C16 C26 Cl26 -65.5(5) . . . . ?
Cl17 C17A C27A Cl27 -176(2) . . . . ?
Cl17 C17B C27B Cl27 -177.2(10) . . . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.061

