# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1041001'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H41 B Cl4 Cu F4 N3 O P2'
_chemical_formula_sum            'C52 H41 B Cl4 Cu F4 N3 O P2'
_chemical_formula_weight         1077.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_hall  -P1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2091(6)
_cell_length_b                   13.3548(7)
_cell_length_c                   16.3937(9)
_cell_angle_alpha                70.325(5)
_cell_angle_beta                 72.633(4)
_cell_angle_gamma                64.418(4)
_cell_volume                     2415.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10777
_cell_measurement_theta_min      2.8950
_cell_measurement_theta_max      73.8350

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    3.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15986
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         73.91
_reflns_number_total             9468
_reflns_number_gt                9050
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1893P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9468
_refine_ls_number_parameters     617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.2040
_refine_ls_wR_factor_gt          0.1976
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.95779(2) 0.25686(2) 0.347950(18) 0.01544(15) Uani 1 1 d . . .
Cl1 Cl 0.42906(5) 0.86124(6) 0.08070(4) 0.03705(18) Uani 1 1 d . . .
O1 O 0.86845(12) 0.51512(12) 0.32269(9) 0.0171(3) Uani 1 1 d . . .
N2 N 1.08246(15) 0.09209(14) 0.35741(11) 0.0179(3) Uani 1 1 d . . .
F1 F 0.51686(17) 0.00122(18) 0.20671(17) 0.0591(6) Uani 1 1 d . . .
B1 B 0.6210(2) -0.0152(2) 0.22070(17) 0.0233(5) Uani 1 1 d . . .
P2 P 0.97951(4) 0.34857(4) 0.20388(3) 0.01425(16) Uani 1 1 d . . .
Cl2 Cl 0.31316(13) 0.73271(13) 0.06194(8) 0.0869(4) Uani 1 1 d . . .
F2 F 0.63169(18) -0.06799(15) 0.30754(10) 0.0427(4) Uani 1 1 d . . .
N1 N 1.12733(15) 0.01716(15) 0.30524(12) 0.0199(3) Uani 1 1 d . . .
P1 P 0.77467(4) 0.33323(4) 0.41200(3) 0.01473(16) Uani 1 1 d . . .
Cl3A Cl 0.27575(10) 0.33103(9) 0.28722(6) 0.0180(2) Uani 0.50 1 d P . .
F3 F 0.70803(16) -0.08273(14) 0.16711(12) 0.0432(4) Uani 1 1 d . . .
N3 N 1.06042(15) 0.25944(15) 0.42366(11) 0.0196(3) Uani 1 1 d . . .
Cl4 Cl 0.40431(6) 0.37913(7) 0.11284(4) 0.0464(2) Uani 1 1 d . . .
F4 F 0.63367(14) 0.09050(11) 0.19880(10) 0.0316(3) Uani 1 1 d . . .
C11 C 0.50559(18) 0.22397(18) 0.52984(14) 0.0218(4) Uani 1 1 d . . .
H11A H 0.4483 0.2297 0.5795 0.026 Uiso 1 1 calc R . .
C13 C 0.94668(16) 0.54657(17) 0.24999(12) 0.0163(4) Uani 1 1 d . . .
C14 C 1.07887(18) 0.27616(17) 0.04484(13) 0.0200(4) Uani 1 1 d . . .
H14A H 1.0067 0.3152 0.0299 0.024 Uiso 1 1 calc R . .
C15 C 0.67881(18) 0.20272(18) 0.38243(14) 0.0211(4) Uani 1 1 d . . .
H15A H 0.7374 0.1945 0.3338 0.025 Uiso 1 1 calc R . .
C16 C 1.08380(18) 0.51135(18) 0.11898(13) 0.0183(4) Uani 1 1 d . . .
H16A H 1.1226 0.4684 0.0771 0.022 Uiso 1 1 calc R . .
C17 C 1.00255(16) 0.48001(17) 0.18826(13) 0.0164(4) Uani 1 1 d . . .
C18 C 0.67130(17) 0.26509(16) 0.43962(13) 0.0170(4) Uani 1 1 d . . .
C19 C 1.05833(18) 0.00484(17) 0.26043(14) 0.0199(4) Uani 1 1 d . . .
C21 C 0.76376(16) 0.36551(17) 0.51494(13) 0.0163(4) Uani 1 1 d . . .
C22 C 0.75708(17) 0.55244(17) 0.30929(13) 0.0176(4) Uani 1 1 d . . .
C23 C 1.09584(18) 0.27588(16) 0.12517(13) 0.0177(4) Uani 1 1 d . . .
C24 C 0.85396(17) 0.39298(18) 0.15600(13) 0.0170(4) Uani 1 1 d . . .
C25 C 1.20428(18) 0.21603(18) 0.14722(14) 0.0208(4) Uani 1 1 d . . .
H25A H 1.2158 0.2138 0.2012 0.025 Uiso 1 1 calc R . .
C26 C 0.70131(18) 0.47473(18) 0.53061(14) 0.0203(4) Uani 1 1 d . . .
H26A H 0.6604 0.5332 0.4889 0.024 Uiso 1 1 calc R . .
C27 C 0.79488(17) 0.50612(17) 0.11641(13) 0.0180(4) Uani 1 1 d . . .
H27A H 0.8217 0.5627 0.1102 0.022 Uiso 1 1 calc R . .
C28 C 1.0297(2) -0.0129(2) 0.12907(17) 0.0299(5) Uani 1 1 d . . .
H28A H 1.0549 -0.0164 0.0704 0.036 Uiso 1 1 calc R . .
C29 C 0.81430(19) 0.30824(18) 0.16322(13) 0.0202(4) Uani 1 1 d . . .
H29A H 0.8541 0.2323 0.1888 0.024 Uiso 1 1 calc R . .
C30 C 0.82231(19) 0.27819(18) 0.57938(14) 0.0203(4) Uani 1 1 d . . .
H30A H 0.8632 0.2050 0.5701 0.024 Uiso 1 1 calc R . .
C31 C 1.17126(18) 0.07989(17) 0.38936(14) 0.0199(4) Uani 1 1 d . . .
C32 C 0.59170(19) 0.69852(18) 0.25258(14) 0.0230(4) Uani 1 1 d . . .
H32A H 0.5544 0.7732 0.2230 0.028 Uiso 1 1 calc R . .
C33 C 0.70125(17) 0.47538(16) 0.34627(12) 0.0169(4) Uani 1 1 d . . .
C34 C 0.70317(18) 0.66435(17) 0.26394(13) 0.0191(4) Uani 1 1 d . . .
H34A H 0.7410 0.7153 0.2416 0.023 Uiso 1 1 calc R . .
C35 C 0.7160(2) 0.3367(2) 0.13250(15) 0.0247(4) Uani 1 1 d . . .
H35A H 0.6902 0.2799 0.1372 0.030 Uiso 1 1 calc R . .
C36 C 0.58973(18) 0.51207(18) 0.33275(14) 0.0208(4) Uani 1 1 d . . .
H36A H 0.5508 0.4620 0.3561 0.025 Uiso 1 1 calc R . .
C37 C 1.22026(19) 0.1406(2) 0.49739(14) 0.0242(4) Uani 1 1 d . . .
H37A H 1.2804 0.0709 0.5086 0.029 Uiso 1 1 calc R . .
C38 C 0.58405(17) 0.27517(17) 0.51309(13) 0.0190(4) Uani 1 1 d . . .
H38A H 0.5783 0.3164 0.5511 0.023 Uiso 1 1 calc R . .
C39 C 0.65613(19) 0.4498(2) 0.09476(15) 0.0248(4) Uani 1 1 d . . .
H39A H 0.5894 0.4688 0.0753 0.030 Uiso 1 1 calc R . .
C40 C 1.05085(19) 0.67065(18) 0.17392(14) 0.0221(4) Uani 1 1 d . . .
H40A H 1.0669 0.7340 0.1689 0.026 Uiso 1 1 calc R . .
C41 C 1.15067(18) 0.16108(18) 0.43967(13) 0.0203(4) Uani 1 1 d . . .
C42 C 0.95366(19) -0.00327(18) 0.30533(15) 0.0232(4) Uani 1 1 d . . .
H42A H 0.9289 -0.0004 0.3642 0.028 Uiso 1 1 calc R . .
C43 C 1.04054(19) 0.34092(19) 0.46324(14) 0.0221(4) Uani 1 1 d . . .
H43A H 0.9787 0.4092 0.4525 0.027 Uiso 1 1 calc R . .
C44 C 1.27789(18) 0.16073(18) 0.00897(14) 0.0227(4) Uani 1 1 d . . .
H44A H 1.3386 0.1231 -0.0299 0.027 Uiso 1 1 calc R . .
C45 C 1.29543(18) 0.15953(19) 0.08910(16) 0.0234(4) Uani 1 1 d . . .
H45A H 1.3678 0.1211 0.1037 0.028 Uiso 1 1 calc R . .
C46 C 0.96984(19) 0.64130(18) 0.24391(14) 0.0214(4) Uani 1 1 d . . .
H46A H 0.9319 0.6843 0.2858 0.026 Uiso 1 1 calc R . .
C47 C 0.88623(19) -0.01572(19) 0.26110(16) 0.0261(4) Uani 1 1 d . . .
H47A H 0.8157 -0.0205 0.2902 0.031 Uiso 1 1 calc R . .
C48 C 1.1692(2) 0.21841(18) -0.01290(14) 0.0230(4) Uani 1 1 d . . .
H48A H 1.1572 0.2182 -0.0659 0.028 Uiso 1 1 calc R . .
C49 C 1.09771(19) 0.00053(19) 0.17232(15) 0.0243(4) Uani 1 1 d . . .
H49A H 1.1677 0.0065 0.1430 0.029 Uiso 1 1 calc R . .
C50 C 0.69494(18) 0.53489(19) 0.08581(13) 0.0219(4) Uani 1 1 d . . .
H50A H 0.6550 0.6105 0.0597 0.026 Uiso 1 1 calc R . .
C51 C 0.7002(2) 0.49618(19) 0.60838(15) 0.0254(4) Uani 1 1 d . . .
H51A H 0.6597 0.5693 0.6179 0.030 Uiso 1 1 calc R . .
C52 C 0.53598(18) 0.62239(19) 0.28487(14) 0.0228(4) Uani 1 1 d . . .
H52A H 0.4628 0.6447 0.2747 0.027 Uiso 1 1 calc R . .
C53 C 1.10723(18) 0.60664(19) 0.11215(14) 0.0210(4) Uani 1 1 d . . .
H53A H 1.1612 0.6269 0.0657 0.025 Uiso 1 1 calc R . .
C54 C 0.5990(2) 0.15329(18) 0.39835(15) 0.0247(4) Uani 1 1 d . . .
H54A H 0.6033 0.1134 0.3598 0.030 Uiso 1 1 calc R . .
C55 C 0.51321(19) 0.16371(19) 0.47167(16) 0.0245(4) Uani 1 1 d . . .
H55A H 0.4601 0.1304 0.4824 0.029 Uiso 1 1 calc R . .
C57 C 1.24216(19) -0.04116(18) 0.30439(16) 0.0251(5) Uani 1 1 d . . .
H57A H 1.2905 -0.0965 0.2733 0.030 Uiso 1 1 calc R . .
C58 C 0.7591(2) 0.4092(2) 0.67181(15) 0.0264(5) Uani 1 1 d . . .
H58A H 0.7578 0.4240 0.7237 0.032 Uiso 1 1 calc R . .
C59 C 1.27261(19) -0.00279(19) 0.35778(16) 0.0254(4) Uani 1 1 d . . .
H59A H 1.3448 -0.0264 0.3704 0.030 Uiso 1 1 calc R . .
C60 C 0.8199(2) 0.30003(19) 0.65778(14) 0.0251(4) Uani 1 1 d . . .
H60A H 0.8590 0.2415 0.7004 0.030 Uiso 1 1 calc R . .
C61 C 1.1086(2) 0.3277(2) 0.51977(15) 0.0264(5) Uani 1 1 d . . .
H61A H 1.0935 0.3868 0.5449 0.032 Uiso 1 1 calc R . .
C62 C 1.1988(2) 0.2251(2) 0.53773(15) 0.0278(5) Uani 1 1 d . . .
H62A H 1.2443 0.2133 0.5764 0.033 Uiso 1 1 calc R . .
C63 C 0.9248(2) -0.0210(2) 0.17284(17) 0.0280(5) Uani 1 1 d . . .
H63A H 0.8802 -0.0300 0.1434 0.034 Uiso 1 1 calc R . .
C64 C 0.3665(3) 0.8433(3) 0.00940(19) 0.0426(7) Uani 1 1 d . . .
H64A H 0.4227 0.8250 -0.0425 0.051 Uiso 1 1 calc R . .
H64B H 0.3048 0.9140 -0.0093 0.051 Uiso 1 1 calc R . .
C65 C 0.4193(4) 0.3049(5) 0.2217(2) 0.097(2) Uani 1 1 d . . .
Cl3B Cl 0.32478(19) 0.28267(19) 0.29734(12) 0.0508(4) Uiso 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.0908(17) . ?
Cu1 N3 2.1102(18) . ?
Cu1 P1 2.2512(6) . ?
Cu1 P2 2.2609(5) . ?
Cl1 C64 1.745(3) . ?
O1 C22 1.395(2) . ?
O1 C13 1.403(2) . ?
N2 C31 1.349(3) . ?
N2 N1 1.358(3) . ?
F1 B1 1.373(3) . ?
B1 F2 1.379(3) . ?
B1 F3 1.393(3) . ?
B1 F4 1.406(3) . ?
P2 C24 1.825(2) . ?
P2 C23 1.828(2) . ?
P2 C17 1.831(2) . ?
Cl2 C64 1.760(3) . ?
N1 C57 1.372(3) . ?
N1 C19 1.417(3) . ?
P1 C18 1.823(2) . ?
P1 C21 1.829(2) . ?
P1 C33 1.834(2) . ?
Cl3A Cl3B 0.7035(19) . ?
Cl3A C65 1.827(5) . ?
N3 C43 1.342(3) . ?
N3 C41 1.348(3) . ?
Cl4 C65 1.748(4) . ?
C11 C38 1.390(3) . ?
C11 C55 1.399(3) . ?
C11 H11A 0.9300 . ?
C13 C46 1.391(3) . ?
C13 C17 1.397(3) . ?
C14 C48 1.392(3) . ?
C14 C23 1.399(3) . ?
C14 H14A 0.9300 . ?
C15 C54 1.392(3) . ?
C15 C18 1.408(3) . ?
C15 H15A 0.9300 . ?
C16 C53 1.397(3) . ?
C16 C17 1.399(3) . ?
C16 H16A 0.9300 . ?
C18 C38 1.394(3) . ?
C19 C42 1.390(3) . ?
C19 C49 1.393(3) . ?
C21 C30 1.398(3) . ?
C21 C26 1.400(3) . ?
C22 C33 1.392(3) . ?
C22 C34 1.394(3) . ?
C23 C25 1.395(3) . ?
C24 C27 1.392(3) . ?
C24 C29 1.398(3) . ?
C25 C45 1.393(3) . ?
C25 H25A 0.9300 . ?
C26 C51 1.392(3) . ?
C26 H26A 0.9300 . ?
C27 C50 1.403(3) . ?
C27 H27A 0.9300 . ?
C28 C63 1.389(4) . ?
C28 C49 1.395(3) . ?
C28 H28A 0.9300 . ?
C29 C35 1.386(3) . ?
C29 H29A 0.9300 . ?
C30 C60 1.399(3) . ?
C30 H30A 0.9300 . ?
C31 C59 1.405(3) . ?
C31 C41 1.464(3) . ?
C32 C52 1.381(3) . ?
C32 C34 1.392(3) . ?
C32 H32A 0.9300 . ?
C33 C36 1.399(3) . ?
C34 H34A 0.9300 . ?
C35 C39 1.386(4) . ?
C35 H35A 0.9300 . ?
C36 C52 1.393(3) . ?
C36 H36A 0.9300 . ?
C37 C62 1.381(4) . ?
C37 C41 1.394(3) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C50 1.386(3) . ?
C39 H39A 0.9300 . ?
C40 C53 1.376(3) . ?
C40 C46 1.393(3) . ?
C40 H40A 0.9300 . ?
C42 C47 1.393(3) . ?
C42 H42A 0.9300 . ?
C43 C61 1.395(3) . ?
C43 H43A 0.9300 . ?
C44 C45 1.394(3) . ?
C44 C48 1.396(3) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C63 1.399(3) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C51 C58 1.388(3) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 H53A 0.9300 . ?
C54 C55 1.382(3) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C57 C59 1.371(4) . ?
C57 H57A 0.9300 . ?
C58 C60 1.388(3) . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C62 1.383(4) . ?
C61 H61A 0.9300 . ?
C62 H62A 0.9300 . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 Cl3B 1.528(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N3 79.02(7) . . ?
N2 Cu1 P1 135.58(5) . . ?
N3 Cu1 P1 107.30(5) . . ?
N2 Cu1 P2 106.27(5) . . ?
N3 Cu1 P2 116.70(5) . . ?
P1 Cu1 P2 109.05(2) . . ?
C22 O1 C13 116.36(14) . . ?
C31 N2 N1 105.00(17) . . ?
C31 N2 Cu1 111.98(13) . . ?
N1 N2 Cu1 133.61(13) . . ?
F1 B1 F2 111.0(2) . . ?
F1 B1 F3 109.8(2) . . ?
F2 B1 F3 109.1(2) . . ?
F1 B1 F4 110.0(2) . . ?
F2 B1 F4 108.93(18) . . ?
F3 B1 F4 108.0(2) . . ?
C24 P2 C23 102.90(9) . . ?
C24 P2 C17 105.64(9) . . ?
C23 P2 C17 103.52(9) . . ?
C24 P2 Cu1 112.92(6) . . ?
C23 P2 Cu1 119.55(7) . . ?
C17 P2 Cu1 110.99(6) . . ?
N2 N1 C57 111.24(18) . . ?
N2 N1 C19 121.36(17) . . ?
C57 N1 C19 127.39(19) . . ?
C18 P1 C21 103.66(9) . . ?
C18 P1 C33 102.12(9) . . ?
C21 P1 C33 101.68(9) . . ?
C18 P1 Cu1 123.71(7) . . ?
C21 P1 Cu1 111.59(6) . . ?
C33 P1 Cu1 111.55(7) . . ?
Cl3B Cl3A C65 54.3(2) . . ?
C43 N3 C41 117.78(18) . . ?
C43 N3 Cu1 128.10(14) . . ?
C41 N3 Cu1 113.79(14) . . ?
C38 C11 C55 119.7(2) . . ?
C38 C11 H11A 120.2 . . ?
C55 C11 H11A 120.2 . . ?
C46 C13 C17 121.92(19) . . ?
C46 C13 O1 118.29(18) . . ?
C17 C13 O1 119.73(17) . . ?
C48 C14 C23 120.5(2) . . ?
C48 C14 H14A 119.8 . . ?
C23 C14 H14A 119.8 . . ?
C54 C15 C18 120.3(2) . . ?
C54 C15 H15A 119.8 . . ?
C18 C15 H15A 119.8 . . ?
C53 C16 C17 120.59(19) . . ?
C53 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C13 C17 C16 117.87(18) . . ?
C13 C17 P2 120.64(15) . . ?
C16 C17 P2 121.24(15) . . ?
C38 C18 C15 119.20(18) . . ?
C38 C18 P1 122.75(15) . . ?
C15 C18 P1 118.03(15) . . ?
C42 C19 C49 121.7(2) . . ?
C42 C19 N1 119.4(2) . . ?
C49 C19 N1 118.94(19) . . ?
C30 C21 C26 118.98(18) . . ?
C30 C21 P1 118.50(15) . . ?
C26 C21 P1 122.50(15) . . ?
C33 C22 C34 121.91(19) . . ?
C33 C22 O1 117.40(17) . . ?
C34 C22 O1 120.64(18) . . ?
C25 C23 C14 119.22(19) . . ?
C25 C23 P2 118.65(15) . . ?
C14 C23 P2 122.11(16) . . ?
C27 C24 C29 119.46(18) . . ?
C27 C24 P2 123.26(15) . . ?
C29 C24 P2 117.23(16) . . ?
C45 C25 C23 120.55(19) . . ?
C45 C25 H25A 119.7 . . ?
C23 C25 H25A 119.7 . . ?
C51 C26 C21 120.25(19) . . ?
C51 C26 H26A 119.9 . . ?
C21 C26 H26A 119.9 . . ?
C24 C27 C50 120.09(19) . . ?
C24 C27 H27A 120.0 . . ?
C50 C27 H27A 120.0 . . ?
C63 C28 C49 120.6(2) . . ?
C63 C28 H28A 119.7 . . ?
C49 C28 H28A 119.7 . . ?
C35 C29 C24 120.4(2) . . ?
C35 C29 H29A 119.8 . . ?
C24 C29 H29A 119.8 . . ?
C21 C30 C60 120.49(19) . . ?
C21 C30 H30A 119.8 . . ?
C60 C30 H30A 119.8 . . ?
N2 C31 C59 111.25(19) . . ?
N2 C31 C41 117.00(18) . . ?
C59 C31 C41 131.2(2) . . ?
C52 C32 C34 120.52(19) . . ?
C52 C32 H32A 119.7 . . ?
C34 C32 H32A 119.7 . . ?
C22 C33 C36 117.69(18) . . ?
C22 C33 P1 119.12(15) . . ?
C36 C33 P1 123.17(16) . . ?
C32 C34 C22 118.9(2) . . ?
C32 C34 H34A 120.6 . . ?
C22 C34 H34A 120.6 . . ?
C39 C35 C29 119.9(2) . . ?
C39 C35 H35A 120.0 . . ?
C29 C35 H35A 120.0 . . ?
C52 C36 C33 121.1(2) . . ?
C52 C36 H36A 119.4 . . ?
C33 C36 H36A 119.4 . . ?
C62 C37 C41 119.2(2) . . ?
C62 C37 H37A 120.4 . . ?
C41 C37 H37A 120.4 . . ?
C11 C38 C18 120.42(19) . . ?
C11 C38 H38A 119.8 . . ?
C18 C38 H38A 119.8 . . ?
C35 C39 C50 120.59(19) . . ?
C35 C39 H39A 119.7 . . ?
C50 C39 H39A 119.7 . . ?
C53 C40 C46 120.49(19) . . ?
C53 C40 H40A 119.8 . . ?
C46 C40 H40A 119.8 . . ?
N3 C41 C37 122.4(2) . . ?
N3 C41 C31 114.42(18) . . ?
C37 C41 C31 123.1(2) . . ?
C19 C42 C47 119.2(2) . . ?
C19 C42 H42A 120.4 . . ?
C47 C42 H42A 120.4 . . ?
N3 C43 C61 122.9(2) . . ?
N3 C43 H43A 118.5 . . ?
C61 C43 H43A 118.5 . . ?
C45 C44 C48 120.0(2) . . ?
C45 C44 H44A 120.0 . . ?
C48 C44 H44A 120.0 . . ?
C25 C45 C44 119.8(2) . . ?
C25 C45 H45A 120.1 . . ?
C44 C45 H45A 120.1 . . ?
C13 C46 C40 118.85(19) . . ?
C13 C46 H46A 120.6 . . ?
C40 C46 H46A 120.6 . . ?
C42 C47 C63 119.9(2) . . ?
C42 C47 H47A 120.1 . . ?
C63 C47 H47A 120.1 . . ?
C14 C48 C44 119.86(19) . . ?
C14 C48 H48A 120.1 . . ?
C44 C48 H48A 120.1 . . ?
C19 C49 C28 118.5(2) . . ?
C19 C49 H49A 120.7 . . ?
C28 C49 H49A 120.7 . . ?
C39 C50 C27 119.5(2) . . ?
C39 C50 H50A 120.2 . . ?
C27 C50 H50A 120.2 . . ?
C58 C51 C26 120.4(2) . . ?
C58 C51 H51A 119.8 . . ?
C26 C51 H51A 119.8 . . ?
C32 C52 C36 119.8(2) . . ?
C32 C52 H52A 120.1 . . ?
C36 C52 H52A 120.1 . . ?
C40 C53 C16 120.3(2) . . ?
C40 C53 H53A 119.9 . . ?
C16 C53 H53A 119.9 . . ?
C55 C54 C15 119.7(2) . . ?
C55 C54 H54A 120.1 . . ?
C15 C54 H54A 120.1 . . ?
C54 C55 C11 120.6(2) . . ?
C54 C55 H55A 119.7 . . ?
C11 C55 H55A 119.7 . . ?
C59 C57 N1 107.37(19) . . ?
C59 C57 H57A 126.3 . . ?
N1 C57 H57A 126.3 . . ?
C51 C58 C60 120.0(2) . . ?
C51 C58 H58A 120.0 . . ?
C60 C58 H58A 120.0 . . ?
C57 C59 C31 105.14(19) . . ?
C57 C59 H59A 127.4 . . ?
C31 C59 H59A 127.4 . . ?
C58 C60 C30 119.9(2) . . ?
C58 C60 H60A 120.1 . . ?
C30 C60 H60A 120.1 . . ?
C62 C61 C43 118.7(2) . . ?
C62 C61 H61A 120.7 . . ?
C43 C61 H61A 120.7 . . ?
C37 C62 C61 119.0(2) . . ?
C37 C62 H62A 120.5 . . ?
C61 C62 H62A 120.5 . . ?
C28 C63 C47 120.1(2) . . ?
C28 C63 H63A 119.9 . . ?
C47 C63 H63A 119.9 . . ?
Cl1 C64 Cl2 110.49(16) . . ?
Cl1 C64 H64A 109.6 . . ?
Cl2 C64 H64A 109.6 . . ?
Cl1 C64 H64B 109.6 . . ?
Cl2 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
Cl3B C65 Cl4 126.4(3) . . ?
Cl3B C65 Cl3A 21.97(10) . . ?
Cl4 C65 Cl3A 107.2(2) . . ?
Cl3A Cl3B C65 103.7(2) . . ?

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
N3 Cu1 N2 C31 -11.73(14) . . . . ?
P1 Cu1 N2 C31 -115.31(13) . . . . ?
P2 Cu1 N2 C31 103.11(13) . . . . ?
N3 Cu1 N2 N1 -152.08(19) . . . . ?
P1 Cu1 N2 N1 104.34(17) . . . . ?
P2 Cu1 N2 N1 -37.24(18) . . . . ?
N2 Cu1 P2 C24 118.19(9) . . . . ?
N3 Cu1 P2 C24 -156.13(9) . . . . ?
P1 Cu1 P2 C24 -34.41(7) . . . . ?
N2 Cu1 P2 C23 -3.04(9) . . . . ?
N3 Cu1 P2 C23 82.64(9) . . . . ?
P1 Cu1 P2 C23 -155.64(8) . . . . ?
N2 Cu1 P2 C17 -123.40(8) . . . . ?
N3 Cu1 P2 C17 -37.72(9) . . . . ?
P1 Cu1 P2 C17 84.00(7) . . . . ?
C31 N2 N1 C57 0.0(2) . . . . ?
Cu1 N2 N1 C57 142.27(17) . . . . ?
C31 N2 N1 C19 179.34(18) . . . . ?
Cu1 N2 N1 C19 -38.4(3) . . . . ?
N2 Cu1 P1 C18 -37.45(10) . . . . ?
N3 Cu1 P1 C18 -129.32(9) . . . . ?
P2 Cu1 P1 C18 103.42(8) . . . . ?
N2 Cu1 P1 C21 87.25(10) . . . . ?
N3 Cu1 P1 C21 -4.62(9) . . . . ?
P2 Cu1 P1 C21 -131.87(7) . . . . ?
N2 Cu1 P1 C33 -159.77(9) . . . . ?
N3 Cu1 P1 C33 108.36(9) . . . . ?
P2 Cu1 P1 C33 -18.90(7) . . . . ?
N2 Cu1 N3 C43 -172.70(19) . . . . ?
P1 Cu1 N3 C43 -38.15(18) . . . . ?
P2 Cu1 N3 C43 84.48(18) . . . . ?
N2 Cu1 N3 C41 0.50(14) . . . . ?
P1 Cu1 N3 C41 135.05(13) . . . . ?
P2 Cu1 N3 C41 -102.32(14) . . . . ?
C22 O1 C13 C46 98.0(2) . . . . ?
C22 O1 C13 C17 -84.8(2) . . . . ?
C46 C13 C17 C16 0.0(3) . . . . ?
O1 C13 C17 C16 -177.08(16) . . . . ?
C46 C13 C17 P2 174.34(15) . . . . ?
O1 C13 C17 P2 -2.8(2) . . . . ?
C53 C16 C17 C13 -0.3(3) . . . . ?
C53 C16 C17 P2 -174.59(15) . . . . ?
C24 P2 C17 C13 86.71(17) . . . . ?
C23 P2 C17 C13 -165.48(16) . . . . ?
Cu1 P2 C17 C13 -36.01(17) . . . . ?
C24 P2 C17 C16 -99.15(17) . . . . ?
C23 P2 C17 C16 8.66(18) . . . . ?
Cu1 P2 C17 C16 138.12(15) . . . . ?
C54 C15 C18 C38 1.0(3) . . . . ?
C54 C15 C18 P1 -177.15(16) . . . . ?
C21 P1 C18 C38 18.32(18) . . . . ?
C33 P1 C18 C38 -87.06(17) . . . . ?
Cu1 P1 C18 C38 146.44(14) . . . . ?
C21 P1 C18 C15 -163.59(16) . . . . ?
C33 P1 C18 C15 91.03(16) . . . . ?
Cu1 P1 C18 C15 -35.46(18) . . . . ?
N2 N1 C19 C42 -45.4(3) . . . . ?
C57 N1 C19 C42 133.8(2) . . . . ?
N2 N1 C19 C49 135.0(2) . . . . ?
C57 N1 C19 C49 -45.8(3) . . . . ?
C18 P1 C21 C30 81.36(17) . . . . ?
C33 P1 C21 C30 -172.93(16) . . . . ?
Cu1 P1 C21 C30 -53.91(17) . . . . ?
C18 P1 C21 C26 -100.16(17) . . . . ?
C33 P1 C21 C26 5.55(19) . . . . ?
Cu1 P1 C21 C26 124.57(16) . . . . ?
C13 O1 C22 C33 138.45(18) . . . . ?
C13 O1 C22 C34 -44.4(2) . . . . ?
C48 C14 C23 C25 -0.6(3) . . . . ?
C48 C14 C23 P2 -179.04(16) . . . . ?
C24 P2 C23 C25 -171.08(16) . . . . ?
C17 P2 C23 C25 79.07(17) . . . . ?
Cu1 P2 C23 C25 -44.98(18) . . . . ?
C24 P2 C23 C14 7.35(19) . . . . ?
C17 P2 C23 C14 -102.50(17) . . . . ?
Cu1 P2 C23 C14 133.45(15) . . . . ?
C23 P2 C24 C27 -107.65(17) . . . . ?
C17 P2 C24 C27 0.61(19) . . . . ?
Cu1 P2 C24 C27 122.09(16) . . . . ?
C23 P2 C24 C29 74.82(17) . . . . ?
C17 P2 C24 C29 -176.92(16) . . . . ?
Cu1 P2 C24 C29 -55.44(17) . . . . ?
C14 C23 C25 C45 1.6(3) . . . . ?
P2 C23 C25 C45 -179.91(16) . . . . ?
C30 C21 C26 C51 1.6(3) . . . . ?
P1 C21 C26 C51 -176.92(17) . . . . ?
C29 C24 C27 C50 1.4(3) . . . . ?
P2 C24 C27 C50 -176.09(16) . . . . ?
C27 C24 C29 C35 -1.0(3) . . . . ?
P2 C24 C29 C35 176.62(16) . . . . ?
C26 C21 C30 C60 -0.9(3) . . . . ?
P1 C21 C30 C60 177.60(16) . . . . ?
N1 N2 C31 C59 -0.1(2) . . . . ?
Cu1 N2 C31 C59 -151.53(15) . . . . ?
N1 N2 C31 C41 172.61(17) . . . . ?
Cu1 N2 C31 C41 21.2(2) . . . . ?
C34 C22 C33 C36 3.2(3) . . . . ?
O1 C22 C33 C36 -179.71(17) . . . . ?
C34 C22 C33 P1 -175.40(15) . . . . ?
O1 C22 C33 P1 1.7(2) . . . . ?
C18 P1 C33 C22 -177.23(16) . . . . ?
C21 P1 C33 C22 75.85(17) . . . . ?
Cu1 P1 C33 C22 -43.20(17) . . . . ?
C18 P1 C33 C36 4.30(19) . . . . ?
C21 P1 C33 C36 -102.62(17) . . . . ?
Cu1 P1 C33 C36 138.33(15) . . . . ?
C52 C32 C34 C22 -0.7(3) . . . . ?
C33 C22 C34 C32 -2.4(3) . . . . ?
O1 C22 C34 C32 -179.48(17) . . . . ?
C24 C29 C35 C39 -0.3(3) . . . . ?
C22 C33 C36 C52 -0.8(3) . . . . ?
P1 C33 C36 C52 177.69(16) . . . . ?
C55 C11 C38 C18 -1.1(3) . . . . ?
C15 C18 C38 C11 0.2(3) . . . . ?
P1 C18 C38 C11 178.27(16) . . . . ?
C29 C35 C39 C50 1.3(3) . . . . ?
C43 N3 C41 C37 2.2(3) . . . . ?
Cu1 N3 C41 C37 -171.78(16) . . . . ?
C43 N3 C41 C31 -175.92(18) . . . . ?
Cu1 N3 C41 C31 10.1(2) . . . . ?
C62 C37 C41 N3 -2.2(3) . . . . ?
C62 C37 C41 C31 175.8(2) . . . . ?
N2 C31 C41 N3 -21.4(3) . . . . ?
C59 C31 C41 N3 149.6(2) . . . . ?
N2 C31 C41 C37 160.53(19) . . . . ?
C59 C31 C41 C37 -28.5(3) . . . . ?
C49 C19 C42 C47 -0.2(3) . . . . ?
N1 C19 C42 C47 -179.81(19) . . . . ?
C41 N3 C43 C61 -0.2(3) . . . . ?
Cu1 N3 C43 C61 172.75(16) . . . . ?
C23 C25 C45 C44 -1.3(3) . . . . ?
C48 C44 C45 C25 0.0(3) . . . . ?
C17 C13 C46 C40 0.3(3) . . . . ?
O1 C13 C46 C40 177.41(18) . . . . ?
C53 C40 C46 C13 -0.3(3) . . . . ?
C19 C42 C47 C63 0.6(3) . . . . ?
C23 C14 C48 C44 -0.7(3) . . . . ?
C45 C44 C48 C14 1.0(3) . . . . ?
C42 C19 C49 C28 -0.3(3) . . . . ?
N1 C19 C49 C28 179.3(2) . . . . ?
C63 C28 C49 C19 0.4(3) . . . . ?
C35 C39 C50 C27 -0.9(3) . . . . ?
C24 C27 C50 C39 -0.5(3) . . . . ?
C21 C26 C51 C58 -1.2(3) . . . . ?
C34 C32 C52 C36 3.0(3) . . . . ?
C33 C36 C52 C32 -2.2(3) . . . . ?
C46 C40 C53 C16 0.0(3) . . . . ?
C17 C16 C53 C40 0.3(3) . . . . ?
C18 C15 C54 C55 -1.3(3) . . . . ?
C15 C54 C55 C11 0.3(3) . . . . ?
C38 C11 C55 C54 0.9(3) . . . . ?
N2 N1 C57 C59 0.0(2) . . . . ?
C19 N1 C57 C59 -179.2(2) . . . . ?
C26 C51 C58 C60 0.2(4) . . . . ?
N1 C57 C59 C31 -0.1(2) . . . . ?
N2 C31 C59 C57 0.1(3) . . . . ?
C41 C31 C59 C57 -171.2(2) . . . . ?
C51 C58 C60 C30 0.4(4) . . . . ?
C21 C30 C60 C58 0.0(3) . . . . ?
N3 C43 C61 C62 -1.7(3) . . . . ?
C41 C37 C62 C61 0.1(3) . . . . ?
C43 C61 C62 C37 1.7(3) . . . . ?
C49 C28 C63 C47 0.0(4) . . . . ?
C42 C47 C63 C28 -0.5(3) . . . . ?
Cl3B Cl3A C65 Cl4 153.6(5) . . . . ?
Cl4 C65 Cl3B Cl3A -31.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        73.91
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.134
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.094
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1041002'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H41 B Cu F4 N3 O P2'
_chemical_formula_sum            'C51 H41 B Cu F4 N3 O P2'
_chemical_formula_weight         924.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.372(5)
_cell_length_b                   19.795(4)
_cell_length_c                   21.048(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.376(4)
_cell_angle_gamma                90.00
_cell_volume                     9244(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13223
_cell_measurement_theta_min      2.1868
_cell_measurement_theta_max      27.5826

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3808
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36465
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         27.52
_reflns_number_total             10543
_reflns_number_gt                9537
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1353P)²+6.8726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10543
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.2128
_refine_ls_wR_factor_gt          0.2061
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.250895(15) 0.022880(17) 0.198705(16) 0.04397(14) Uani 1 1 d . . .
O1 O 0.13110(9) 0.10009(10) 0.17030(9) 0.0477(4) Uani 1 1 d . . .
N2 N 0.33120(12) -0.02836(12) 0.18929(13) 0.0486(5) Uani 1 1 d . . .
B1 B -0.0519(3) 0.2851(3) 0.0237(3) 0.0926(17) Uani 1 1 d . . .
F1 F -0.0298(4) 0.3306(5) -0.0076(4) 0.305(5) Uani 1 1 d . . .
P2 P 0.26214(3) 0.13606(4) 0.19461(3) 0.04196(18) Uani 1 1 d . . .
N1 N 0.38894(12) -0.03044(15) 0.21648(16) 0.0617(7) Uani 1 1 d . . .
F2 F -0.0356(2) 0.2246(3) 0.0037(3) 0.205(3) Uani 1 1 d . . .
P1 P 0.17807(3) -0.00663(4) 0.25805(3) 0.04458(19) Uani 1 1 d . . .
N3 N 0.22944(12) -0.02011(13) 0.10711(12) 0.0499(6) Uani 1 1 d . . .
F3 F -0.11098(18) 0.2923(3) 0.0232(2) 0.188(3) Uani 1 1 d . . .
F4 F -0.02597(18) 0.2883(2) 0.08468(17) 0.1354(13) Uani 1 1 d . . .
C5 C 0.26002(14) 0.18002(15) 0.26988(14) 0.0484(6) Uani 1 1 d . . .
C6 C 0.11758(12) 0.11495(15) 0.23174(13) 0.0455(6) Uani 1 1 d . . .
C7 C 0.33251(13) 0.16526(15) 0.16861(14) 0.0495(6) Uani 1 1 d . . .
C9 C 0.20442(13) 0.17761(14) 0.13791(13) 0.0456(6) Uani 1 1 d . . .
C10 C 0.13443(13) 0.06663(15) 0.27880(14) 0.0459(6) Uani 1 1 d . . .
C11 C 0.12146(15) -0.06076(16) 0.21311(15) 0.0553(7) Uani 1 1 d . . .
C12 C 0.10033(15) 0.18019(18) 0.08795(16) 0.0582(8) Uani 1 1 d . . .
H12A H 0.0611 0.1637 0.0851 0.070 Uiso 1 1 calc R . .
C13 C 0.14519(13) 0.15398(15) 0.13208(13) 0.0465(6) Uani 1 1 d . . .
C14 C 0.17271(18) 0.25620(18) 0.05251(16) 0.0633(8) Uani 1 1 d . . .
H14A H 0.1819 0.2909 0.0256 0.076 Uiso 1 1 calc R . .
C15 C 0.17549(18) -0.02269(18) 0.07173(16) 0.0619(8) Uani 1 1 d . . .
H15A H 0.1444 0.0033 0.0843 0.074 Uiso 1 1 calc R . .
C16 C 0.11944(16) 0.07811(19) 0.33981(16) 0.0596(8) Uani 1 1 d . . .
H16A H 0.1291 0.0461 0.3718 0.071 Uiso 1 1 calc R . .
C17 C 0.21758(16) 0.22970(16) 0.09714(15) 0.0556(7) Uani 1 1 d . . .
H17A H 0.2566 0.2467 0.0999 0.067 Uiso 1 1 calc R . .
C18 C 0.08737(15) 0.17335(19) 0.24459(17) 0.0605(8) Uani 1 1 d . . .
H18A H 0.0762 0.2048 0.2124 0.073 Uiso 1 1 calc R . .
C19 C 0.19589(15) -0.04877(16) 0.33513(15) 0.0545(7) Uani 1 1 d . . .
C21 C 0.08989(19) 0.1374(2) 0.35353(18) 0.0709(10) Uani 1 1 d . . .
H21A H 0.0809 0.1452 0.3948 0.085 Uiso 1 1 calc R . .
C22 C 0.27457(16) -0.05739(16) 0.08838(14) 0.0554(7) Uani 1 1 d . . .
C23 C 0.40602(15) -0.01314(19) 0.2828(2) 0.0635(9) Uani 1 1 d . . .
C24 C 0.1403(2) -0.12088(18) 0.1887(2) 0.0739(10) Uani 1 1 d . . .
H24A H 0.1801 -0.1346 0.1988 0.089 Uiso 1 1 calc R . .
C25 C 0.35348(16) 0.13047(19) 0.11850(17) 0.0607(8) Uani 1 1 d . . .
H25A H 0.3314 0.0945 0.0992 0.073 Uiso 1 1 calc R . .
C26 C 0.07405(18) 0.1842(2) 0.30625(19) 0.0689(9) Uani 1 1 d . . .
H26A H 0.0542 0.2236 0.3157 0.083 Uiso 1 1 calc R . .
C28 C 0.22705(19) 0.23735(19) 0.27732(19) 0.0705(9) Uani 1 1 d . . .
H28A H 0.2040 0.2568 0.2421 0.085 Uiso 1 1 calc R . .
C31 C 0.29456(17) 0.1526(2) 0.32413(15) 0.0637(8) Uani 1 1 d . . .
H31A H 0.3160 0.1128 0.3204 0.076 Uiso 1 1 calc R . .
C32 C 0.11487(17) 0.23181(19) 0.04764(16) 0.0632(8) Uani 1 1 d . . .
H32A H 0.0853 0.2498 0.0173 0.076 Uiso 1 1 calc R . .
C33 C 0.4404(3) 0.0206(4) 0.4081(3) 0.116(2) Uani 1 1 d . . .
H33A H 0.4516 0.0318 0.4509 0.139 Uiso 1 1 calc R . .
C34 C 0.36657(17) 0.21784(19) 0.1980(2) 0.0664(9) Uani 1 1 d . . .
H34A H 0.3531 0.2414 0.2316 0.080 Uiso 1 1 calc R . .
C35 C 0.1565(2) -0.0945(2) 0.3585(2) 0.0743(10) Uani 1 1 d . . .
H35A H 0.1211 -0.1071 0.3332 0.089 Uiso 1 1 calc R . .
C36 C 0.40725(18) 0.1493(2) 0.0972(2) 0.0770(11) Uani 1 1 d . . .
H36A H 0.4208 0.1265 0.0631 0.092 Uiso 1 1 calc R . .
C37 C 0.33110(16) -0.05420(17) 0.13029(16) 0.0565(7) Uani 1 1 d . . .
C38 C 0.2663(2) -0.0977(2) 0.03379(17) 0.0747(11) Uani 1 1 d . . .
H38A H 0.2981 -0.1228 0.0216 0.090 Uiso 1 1 calc R . .
C40 C 0.44042(18) 0.2016(2) 0.1263(3) 0.0839(13) Uani 1 1 d . . .
H40A H 0.4763 0.2143 0.1118 0.101 Uiso 1 1 calc R . .
C42 C 0.1703(3) -0.1212(2) 0.4199(2) 0.0895(14) Uani 1 1 d . . .
H42A H 0.1438 -0.1513 0.4356 0.107 Uiso 1 1 calc R . .
C43 C 0.1001(3) -0.1613(2) 0.1490(2) 0.0909(14) Uani 1 1 d . . .
H43A H 0.1131 -0.2014 0.1323 0.109 Uiso 1 1 calc R . .
C44 C 0.2219(3) -0.1036(2) 0.4569(2) 0.0890(14) Uani 1 1 d . . .
H44A H 0.2303 -0.1214 0.4980 0.107 Uiso 1 1 calc R . .
C46 C 0.1637(2) -0.0621(2) 0.01739(18) 0.0787(11) Uani 1 1 d . . .
H46A H 0.1254 -0.0633 -0.0057 0.094 Uiso 1 1 calc R . .
C48 C 0.4399(3) 0.0684(3) 0.3629(4) 0.117(2) Uani 1 1 d . . .
H48A H 0.4502 0.1126 0.3749 0.140 Uiso 1 1 calc R . .
C49 C 0.2491(2) -0.0334(2) 0.37277(19) 0.0716(10) Uani 1 1 d . . .
H49A H 0.2768 -0.0051 0.3568 0.086 Uiso 1 1 calc R . .
C50 C 0.4239(2) 0.0527(2) 0.2973(3) 0.0923(15) Uani 1 1 d . . .
H50A H 0.4254 0.0850 0.2654 0.111 Uiso 1 1 calc R . .
C51 C 0.42491(19) -0.0575(3) 0.1764(2) 0.0947(15) Uani 1 1 d . . .
H51A H 0.4663 -0.0642 0.1853 0.114 Uiso 1 1 calc R . .
C52 C 0.2104(2) -0.0997(2) -0.00184(19) 0.0844(13) Uani 1 1 d . . .
H52A H 0.2040 -0.1261 -0.0386 0.101 Uiso 1 1 calc R . .
C53 C 0.42098(19) 0.2351(2) 0.1767(3) 0.0855(13) Uani 1 1 d . . .
H53A H 0.4443 0.2698 0.1969 0.103 Uiso 1 1 calc R . .
C54 C 0.3903(2) -0.0732(3) 0.1212(2) 0.0902(14) Uani 1 1 d . . .
H54A H 0.4028 -0.0924 0.0848 0.108 Uiso 1 1 calc R . .
C57 C 0.06174(18) -0.0419(3) 0.1976(2) 0.0831(13) Uani 1 1 d . . .
H57A H 0.0481 -0.0018 0.2135 0.100 Uiso 1 1 calc R . .
C58 C 0.2622(3) -0.0598(3) 0.4346(2) 0.0915(14) Uani 1 1 d . . .
H58A H 0.2976 -0.0478 0.4603 0.110 Uiso 1 1 calc R . .
C59 C 0.3865(4) -0.1329(3) 0.3130(3) 0.145(3) Uani 1 1 d . . .
H59A H 0.3748 -0.1368 0.2677 0.217 Uiso 1 1 calc R . .
H59B H 0.3528 -0.1440 0.3351 0.217 Uiso 1 1 calc R . .
H59C H 0.4191 -0.1634 0.3260 0.217 Uiso 1 1 calc R . .
C60 C 0.4247(3) -0.0438(4) 0.3922(3) 0.1103(18) Uani 1 1 d . . .
H60A H 0.4263 -0.0764 0.4243 0.132 Uiso 1 1 calc R . .
C61 C 0.0227(2) -0.0821(3) 0.1590(3) 0.117(2) Uani 1 1 d . . .
H61A H -0.0173 -0.0688 0.1490 0.141 Uiso 1 1 calc R . .
C62 C 0.0415(3) -0.1415(3) 0.1348(3) 0.1066(18) Uani 1 1 d . . .
H62A H 0.0143 -0.1682 0.1087 0.128 Uiso 1 1 calc R . .
C63 C 0.2283(3) 0.2665(3) 0.3382(3) 0.0985(16) Uani 1 1 d . . .
H63A H 0.2049 0.3044 0.3438 0.118 Uiso 1 1 calc R . .
C64 C 0.2645(3) 0.2388(3) 0.3901(2) 0.0977(16) Uani 1 1 d . . .
H64A H 0.2659 0.2588 0.4303 0.117 Uiso 1 1 calc R . .
C65 C 0.2971(2) 0.1839(3) 0.38284(18) 0.0832(13) Uani 1 1 d . . .
H65A H 0.3219 0.1664 0.4178 0.100 Uiso 1 1 calc R . .
C66 C 0.4061(2) -0.0625(2) 0.3289(2) 0.0806(11) 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 N2 2.095(3) . ?
Cu1 N3 2.106(3) . ?
Cu1 P1 2.2536(9) . ?
Cu1 P2 2.2573(9) . ?
O1 C13 1.396(3) . ?
O1 C6 1.397(3) . ?
N2 C37 1.343(4) . ?
N2 N1 1.345(4) . ?
B1 F1 1.255(8) . ?
B1 F3 1.328(7) . ?
B1 F2 1.336(7) . ?
B1 F4 1.341(7) . ?
P2 C5 1.813(3) . ?
P2 C7 1.826(3) . ?
P2 C9 1.836(3) . ?
N1 C51 1.350(5) . ?
N1 C23 1.440(5) . ?
P1 C19 1.822(3) . ?
P1 C11 1.827(3) . ?
P1 C10 1.832(3) . ?
N3 C15 1.335(5) . ?
N3 C22 1.350(4) . ?
C5 C28 1.373(5) . ?
C5 C31 1.403(4) . ?
C6 C18 1.383(4) . ?
C6 C10 1.394(4) . ?
C7 C34 1.387(5) . ?
C7 C25 1.391(5) . ?
C9 C13 1.396(4) . ?
C9 C17 1.397(4) . ?
C10 C16 1.387(4) . ?
C11 C24 1.383(5) . ?
C11 C57 1.385(6) . ?
C12 C13 1.378(4) . ?
C12 C32 1.393(5) . ?
C12 H12A 0.9300 . ?
C14 C32 1.373(6) . ?
C14 C17 1.387(5) . ?
C14 H14A 0.9300 . ?
C15 C46 1.381(5) . ?
C15 H15A 0.9300 . ?
C16 C21 1.395(5) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C26 1.385(5) . ?
C18 H18A 0.9300 . ?
C19 C49 1.376(5) . ?
C19 C35 1.396(5) . ?
C21 C26 1.373(6) . ?
C21 H21A 0.9300 . ?
C22 C38 1.391(5) . ?
C22 C37 1.448(5) . ?
C23 C66 1.377(6) . ?
C23 C50 1.385(6) . ?
C24 C43 1.399(6) . ?
C24 H24A 0.9300 . ?
C25 C36 1.388(5) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C28 C63 1.403(6) . ?
C28 H28A 0.9300 . ?
C31 C65 1.377(5) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C48 1.341(10) . ?
C33 C60 1.353(10) . ?
C33 H33A 0.9300 . ?
C34 C53 1.392(5) . ?
C34 H34A 0.9300 . ?
C35 C42 1.394(6) . ?
C35 H35A 0.9300 . ?
C36 C40 1.371(7) . ?
C36 H36A 0.9300 . ?
C37 C54 1.414(5) . ?
C38 C52 1.374(6) . ?
C38 H38A 0.9300 . ?
C40 C53 1.369(7) . ?
C40 H40A 0.9300 . ?
C42 C44 1.353(8) . ?
C42 H42A 0.9300 . ?
C43 C62 1.364(8) . ?
C43 H43A 0.9300 . ?
C44 C58 1.376(8) . ?
C44 H44A 0.9300 . ?
C46 C52 1.385(6) . ?
C46 H46A 0.9300 . ?
C48 C50 1.418(8) . ?
C48 H48A 0.9300 . ?
C49 C58 1.398(5) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C51 C54 1.347(7) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C57 C61 1.369(6) . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9300 . ?
C59 C66 1.487(7) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C66 1.394(7) . ?
C60 H60A 0.9300 . ?
C61 C62 1.368(8) . ?
C61 H61A 0.9300 . ?
C62 H62A 0.9300 . ?
C63 C64 1.386(8) . ?
C63 H63A 0.9300 . ?
C64 C65 1.330(7) . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N3 79.34(10) . . ?
N2 Cu1 P1 128.08(7) . . ?
N3 Cu1 P1 107.86(8) . . ?
N2 Cu1 P2 112.08(7) . . ?
N3 Cu1 P2 112.31(7) . . ?
P1 Cu1 P2 111.74(3) . . ?
C13 O1 C6 117.7(2) . . ?
C37 N2 N1 105.6(3) . . ?
C37 N2 Cu1 111.9(2) . . ?
N1 N2 Cu1 139.8(2) . . ?
F1 B1 F3 112.2(6) . . ?
F1 B1 F2 109.6(7) . . ?
F3 B1 F2 114.0(7) . . ?
F1 B1 F4 108.5(8) . . ?
F3 B1 F4 108.1(4) . . ?
F2 B1 F4 104.0(5) . . ?
C5 P2 C7 103.30(14) . . ?
C5 P2 C9 104.94(14) . . ?
C7 P2 C9 103.00(13) . . ?
C5 P2 Cu1 115.30(10) . . ?
C7 P2 Cu1 115.48(10) . . ?
C9 P2 Cu1 113.38(9) . . ?
N2 N1 C51 111.3(3) . . ?
N2 N1 C23 121.7(3) . . ?
C51 N1 C23 126.5(3) . . ?
C19 P1 C11 104.50(15) . . ?
C19 P1 C10 102.27(14) . . ?
C11 P1 C10 103.44(15) . . ?
C19 P1 Cu1 121.40(11) . . ?
C11 P1 Cu1 111.56(10) . . ?
C10 P1 Cu1 111.85(10) . . ?
C15 N3 C22 118.2(3) . . ?
C15 N3 Cu1 127.5(2) . . ?
C22 N3 Cu1 113.4(2) . . ?
C28 C5 C31 118.3(3) . . ?
C28 C5 P2 124.8(3) . . ?
C31 C5 P2 116.9(3) . . ?
C18 C6 C10 121.9(3) . . ?
C18 C6 O1 121.8(3) . . ?
C10 C6 O1 116.3(2) . . ?
C34 C7 C25 119.3(3) . . ?
C34 C7 P2 123.3(3) . . ?
C25 C7 P2 117.3(2) . . ?
C13 C9 C17 117.8(3) . . ?
C13 C9 P2 119.2(2) . . ?
C17 C9 P2 122.9(2) . . ?
C16 C10 C6 118.0(3) . . ?
C16 C10 P1 123.4(2) . . ?
C6 C10 P1 118.5(2) . . ?
C24 C11 C57 118.3(4) . . ?
C24 C11 P1 118.2(3) . . ?
C57 C11 P1 123.2(3) . . ?
C13 C12 C32 118.7(3) . . ?
C13 C12 H12A 120.7 . . ?
C32 C12 H12A 120.7 . . ?
C12 C13 C9 122.3(3) . . ?
C12 C13 O1 118.5(3) . . ?
C9 C13 O1 119.2(2) . . ?
C32 C14 C17 120.7(3) . . ?
C32 C14 H14A 119.6 . . ?
C17 C14 H14A 119.6 . . ?
N3 C15 C46 123.1(4) . . ?
N3 C15 H15A 118.4 . . ?
C46 C15 H15A 118.4 . . ?
C10 C16 C21 120.4(3) . . ?
C10 C16 H16A 119.8 . . ?
C21 C16 H16A 119.8 . . ?
C14 C17 C9 120.3(3) . . ?
C14 C17 H17A 119.9 . . ?
C9 C17 H17A 119.9 . . ?
C6 C18 C26 118.8(3) . . ?
C6 C18 H18A 120.6 . . ?
C26 C18 H18A 120.6 . . ?
C49 C19 C35 118.6(3) . . ?
C49 C19 P1 119.1(3) . . ?
C35 C19 P1 122.3(3) . . ?
C26 C21 C16 120.2(3) . . ?
C26 C21 H21A 119.9 . . ?
C16 C21 H21A 119.9 . . ?
N3 C22 C38 122.0(3) . . ?
N3 C22 C37 115.2(3) . . ?
C38 C22 C37 122.7(3) . . ?
C66 C23 C50 122.5(4) . . ?
C66 C23 N1 119.4(3) . . ?
C50 C23 N1 118.1(4) . . ?
C11 C24 C43 120.7(5) . . ?
C11 C24 H24A 119.6 . . ?
C43 C24 H24A 119.6 . . ?
C36 C25 C7 120.2(4) . . ?
C36 C25 H25A 119.9 . . ?
C7 C25 H25A 119.9 . . ?
C21 C26 C18 120.5(3) . . ?
C21 C26 H26A 119.7 . . ?
C18 C26 H26A 119.7 . . ?
C5 C28 C63 119.8(4) . . ?
C5 C28 H28A 120.1 . . ?
C63 C28 H28A 120.1 . . ?
C65 C31 C5 120.8(4) . . ?
C65 C31 H31A 119.6 . . ?
C5 C31 H31A 119.6 . . ?
C14 C32 C12 120.3(3) . . ?
C14 C32 H32A 119.9 . . ?
C12 C32 H32A 119.9 . . ?
C48 C33 C60 120.8(6) . . ?
C48 C33 H33A 119.6 . . ?
C60 C33 H33A 119.6 . . ?
C7 C34 C53 119.6(4) . . ?
C7 C34 H34A 120.2 . . ?
C53 C34 H34A 120.2 . . ?
C42 C35 C19 119.9(4) . . ?
C42 C35 H35A 120.0 . . ?
C19 C35 H35A 120.0 . . ?
C40 C36 C25 120.0(4) . . ?
C40 C36 H36A 120.0 . . ?
C25 C36 H36A 120.0 . . ?
N2 C37 C54 109.6(3) . . ?
N2 C37 C22 118.5(3) . . ?
C54 C37 C22 131.8(3) . . ?
C52 C38 C22 118.8(4) . . ?
C52 C38 H38A 120.6 . . ?
C22 C38 H38A 120.6 . . ?
C53 C40 C36 120.4(4) . . ?
C53 C40 H40A 119.8 . . ?
C36 C40 H40A 119.8 . . ?
C44 C42 C35 120.4(4) . . ?
C44 C42 H42A 119.8 . . ?
C35 C42 H42A 119.8 . . ?
C62 C43 C24 119.5(5) . . ?
C62 C43 H43A 120.3 . . ?
C24 C43 H43A 120.3 . . ?
C42 C44 C58 120.9(4) . . ?
C42 C44 H44A 119.5 . . ?
C58 C44 H44A 119.5 . . ?
C15 C46 C52 118.3(4) . . ?
C15 C46 H46A 120.9 . . ?
C52 C46 H46A 120.9 . . ?
C33 C48 C50 120.9(5) . . ?
C33 C48 H48A 119.6 . . ?
C50 C48 H48A 119.6 . . ?
C19 C49 C58 121.1(4) . . ?
C19 C49 H49A 119.5 . . ?
C58 C49 H49A 119.5 . . ?
C23 C50 C48 116.9(5) . . ?
C23 C50 H50A 121.6 . . ?
C48 C50 H50A 121.6 . . ?
C54 C51 N1 107.9(4) . . ?
C54 C51 H51A 126.0 . . ?
N1 C51 H51A 126.0 . . ?
C38 C52 C46 119.6(4) . . ?
C38 C52 H52A 120.2 . . ?
C46 C52 H52A 120.2 . . ?
C40 C53 C34 120.5(4) . . ?
C40 C53 H53A 119.8 . . ?
C34 C53 H53A 119.8 . . ?
C51 C54 C37 105.5(4) . . ?
C51 C54 H54A 127.3 . . ?
C37 C54 H54A 127.3 . . ?
C61 C57 C11 120.4(4) . . ?
C61 C57 H57A 119.8 . . ?
C11 C57 H57A 119.8 . . ?
C44 C58 C49 119.0(5) . . ?
C44 C58 H58A 120.5 . . ?
C49 C58 H58A 120.5 . . ?
C66 C59 H59A 109.5 . . ?
C66 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C66 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C33 C60 C66 121.4(6) . . ?
C33 C60 H60A 119.3 . . ?
C66 C60 H60A 119.3 . . ?
C62 C61 C57 121.1(5) . . ?
C62 C61 H61A 119.5 . . ?
C57 C61 H61A 119.5 . . ?
C43 C62 C61 119.9(5) . . ?
C43 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C64 C63 C28 119.9(5) . . ?
C64 C63 H63A 120.0 . . ?
C28 C63 H63A 120.0 . . ?
C65 C64 C63 120.4(4) . . ?
C65 C64 H64A 119.8 . . ?
C63 C64 H64A 119.8 . . ?
C64 C65 C31 120.7(4) . . ?
C64 C65 H65A 119.6 . . ?
C31 C65 H65A 119.6 . . ?
C23 C66 C60 117.4(5) . . ?
C23 C66 C59 122.2(5) . . ?
C60 C66 C59 120.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 N2 C37 7.2(2) . . . . ?
P1 Cu1 N2 C37 111.6(2) . . . . ?
P2 Cu1 N2 C37 -102.7(2) . . . . ?
N3 Cu1 N2 N1 164.6(3) . . . . ?
P1 Cu1 N2 N1 -91.0(3) . . . . ?
P2 Cu1 N2 N1 54.7(3) . . . . ?
N2 Cu1 P2 C5 -109.04(14) . . . . ?
N3 Cu1 P2 C5 163.79(14) . . . . ?
P1 Cu1 P2 C5 42.42(12) . . . . ?
N2 Cu1 P2 C7 11.44(14) . . . . ?
N3 Cu1 P2 C7 -75.74(14) . . . . ?
P1 Cu1 P2 C7 162.90(11) . . . . ?
N2 Cu1 P2 C9 129.96(13) . . . . ?
N3 Cu1 P2 C9 42.79(13) . . . . ?
P1 Cu1 P2 C9 -78.58(11) . . . . ?
C37 N2 N1 C51 -0.7(4) . . . . ?
Cu1 N2 N1 C51 -159.0(4) . . . . ?
C37 N2 N1 C23 -173.5(3) . . . . ?
Cu1 N2 N1 C23 28.2(5) . . . . ?
N2 Cu1 P1 C19 34.89(16) . . . . ?
N3 Cu1 P1 C19 125.21(15) . . . . ?
P2 Cu1 P1 C19 -110.88(13) . . . . ?
N2 Cu1 P1 C11 -88.93(16) . . . . ?
N3 Cu1 P1 C11 1.40(15) . . . . ?
P2 Cu1 P1 C11 125.31(13) . . . . ?
N2 Cu1 P1 C10 155.75(13) . . . . ?
N3 Cu1 P1 C10 -113.92(12) . . . . ?
P2 Cu1 P1 C10 9.99(11) . . . . ?
N2 Cu1 N3 C15 169.6(3) . . . . ?
P1 Cu1 N3 C15 42.8(3) . . . . ?
P2 Cu1 N3 C15 -80.8(3) . . . . ?
N2 Cu1 N3 C22 0.3(2) . . . . ?
P1 Cu1 N3 C22 -126.5(2) . . . . ?
P2 Cu1 N3 C22 109.9(2) . . . . ?
C7 P2 C5 C28 99.9(3) . . . . ?
C9 P2 C5 C28 -7.7(3) . . . . ?
Cu1 P2 C5 C28 -133.1(3) . . . . ?
C7 P2 C5 C31 -80.5(3) . . . . ?
C9 P2 C5 C31 171.9(2) . . . . ?
Cu1 P2 C5 C31 46.4(3) . . . . ?
C13 O1 C6 C18 34.8(4) . . . . ?
C13 O1 C6 C10 -147.2(3) . . . . ?
C5 P2 C7 C34 -9.9(3) . . . . ?
C9 P2 C7 C34 99.2(3) . . . . ?
Cu1 P2 C7 C34 -136.7(3) . . . . ?
C5 P2 C7 C25 167.4(2) . . . . ?
C9 P2 C7 C25 -83.6(3) . . . . ?
Cu1 P2 C7 C25 40.5(3) . . . . ?
C5 P2 C9 C13 -88.7(2) . . . . ?
C7 P2 C9 C13 163.5(2) . . . . ?
Cu1 P2 C9 C13 38.0(3) . . . . ?
C5 P2 C9 C17 95.2(3) . . . . ?
C7 P2 C9 C17 -12.6(3) . . . . ?
Cu1 P2 C9 C17 -138.1(2) . . . . ?
C18 C6 C10 C16 0.7(5) . . . . ?
O1 C6 C10 C16 -177.2(3) . . . . ?
C18 C6 C10 P1 -176.5(2) . . . . ?
O1 C6 C10 P1 5.5(3) . . . . ?
C19 P1 C10 C16 -3.1(3) . . . . ?
C11 P1 C10 C16 105.2(3) . . . . ?
Cu1 P1 C10 C16 -134.6(3) . . . . ?
C19 P1 C10 C6 174.0(2) . . . . ?
C11 P1 C10 C6 -77.6(3) . . . . ?
Cu1 P1 C10 C6 42.5(3) . . . . ?
C19 P1 C11 C24 -74.8(3) . . . . ?
C10 P1 C11 C24 178.5(3) . . . . ?
Cu1 P1 C11 C24 58.1(3) . . . . ?
C19 P1 C11 C57 111.0(3) . . . . ?
C10 P1 C11 C57 4.3(4) . . . . ?
Cu1 P1 C11 C57 -116.1(3) . . . . ?
C32 C12 C13 C9 0.3(5) . . . . ?
C32 C12 C13 O1 -177.0(3) . . . . ?
C17 C9 C13 C12 0.1(5) . . . . ?
P2 C9 C13 C12 -176.2(2) . . . . ?
C17 C9 C13 O1 177.4(3) . . . . ?
P2 C9 C13 O1 1.1(4) . . . . ?
C6 O1 C13 C12 -97.2(3) . . . . ?
C6 O1 C13 C9 85.4(3) . . . . ?
C22 N3 C15 C46 0.6(5) . . . . ?
Cu1 N3 C15 C46 -168.2(3) . . . . ?
C6 C10 C16 C21 -1.8(5) . . . . ?
P1 C10 C16 C21 175.3(3) . . . . ?
C32 C14 C17 C9 0.0(5) . . . . ?
C13 C9 C17 C14 -0.2(5) . . . . ?
P2 C9 C17 C14 175.9(3) . . . . ?
C10 C6 C18 C26 0.6(5) . . . . ?
O1 C6 C18 C26 178.4(3) . . . . ?
C11 P1 C19 C49 160.2(3) . . . . ?
C10 P1 C19 C49 -92.2(3) . . . . ?
Cu1 P1 C19 C49 33.2(3) . . . . ?
C11 P1 C19 C35 -22.0(3) . . . . ?
C10 P1 C19 C35 85.5(3) . . . . ?
Cu1 P1 C19 C35 -149.1(3) . . . . ?
C10 C16 C21 C26 1.6(6) . . . . ?
C15 N3 C22 C38 0.2(5) . . . . ?
Cu1 N3 C22 C38 170.6(3) . . . . ?
C15 N3 C22 C37 -177.7(3) . . . . ?
Cu1 N3 C22 C37 -7.3(4) . . . . ?
N2 N1 C23 C66 88.3(4) . . . . ?
C51 N1 C23 C66 -83.5(6) . . . . ?
N2 N1 C23 C50 -94.0(4) . . . . ?
C51 N1 C23 C50 94.3(5) . . . . ?
C57 C11 C24 C43 0.5(6) . . . . ?
P1 C11 C24 C43 -174.0(3) . . . . ?
C34 C7 C25 C36 -1.5(5) . . . . ?
P2 C7 C25 C36 -178.8(3) . . . . ?
C16 C21 C26 C18 -0.2(6) . . . . ?
C6 C18 C26 C21 -0.8(6) . . . . ?
C31 C5 C28 C63 -0.4(6) . . . . ?
P2 C5 C28 C63 179.1(4) . . . . ?
C28 C5 C31 C65 -2.4(5) . . . . ?
P2 C5 C31 C65 177.9(3) . . . . ?
C17 C14 C32 C12 0.4(6) . . . . ?
C13 C12 C32 C14 -0.6(5) . . . . ?
C25 C7 C34 C53 0.2(5) . . . . ?
P2 C7 C34 C53 177.4(3) . . . . ?
C49 C19 C35 C42 2.8(6) . . . . ?
P1 C19 C35 C42 -174.9(3) . . . . ?
C7 C25 C36 C40 1.2(6) . . . . ?
N1 N2 C37 C54 0.5(4) . . . . ?
Cu1 N2 C37 C54 165.6(3) . . . . ?
N1 N2 C37 C22 -178.8(3) . . . . ?
Cu1 N2 C37 C22 -13.7(4) . . . . ?
N3 C22 C37 N2 14.5(5) . . . . ?
C38 C22 C37 N2 -163.4(3) . . . . ?
N3 C22 C37 C54 -164.6(4) . . . . ?
C38 C22 C37 C54 17.5(7) . . . . ?
N3 C22 C38 C52 -0.3(6) . . . . ?
C37 C22 C38 C52 177.4(4) . . . . ?
C25 C36 C40 C53 0.4(7) . . . . ?
C19 C35 C42 C44 -0.6(7) . . . . ?
C11 C24 C43 C62 -0.7(7) . . . . ?
C35 C42 C44 C58 -0.8(8) . . . . ?
N3 C15 C46 C52 -1.2(6) . . . . ?
C60 C33 C48 C50 -1.1(10) . . . . ?
C35 C19 C49 C58 -3.7(6) . . . . ?
P1 C19 C49 C58 174.1(3) . . . . ?
C66 C23 C50 C48 -3.0(7) . . . . ?
N1 C23 C50 C48 179.4(4) . . . . ?
C33 C48 C50 C23 3.3(8) . . . . ?
N2 N1 C51 C54 0.6(6) . . . . ?
C23 N1 C51 C54 173.0(4) . . . . ?
C22 C38 C52 C46 -0.3(7) . . . . ?
C15 C46 C52 C38 1.1(7) . . . . ?
C36 C40 C53 C34 -1.6(7) . . . . ?
C7 C34 C53 C40 1.3(7) . . . . ?
N1 C51 C54 C37 -0.3(6) . . . . ?
N2 C37 C54 C51 -0.2(6) . . . . ?
C22 C37 C54 C51 179.0(4) . . . . ?
C24 C11 C57 C61 -0.1(7) . . . . ?
P1 C11 C57 C61 174.1(5) . . . . ?
C42 C44 C58 C49 0.0(8) . . . . ?
C19 C49 C58 C44 2.3(7) . . . . ?
C48 C33 C60 C66 -1.6(10) . . . . ?
C11 C57 C61 C62 0.0(10) . . . . ?
C24 C43 C62 C61 0.6(8) . . . . ?
C57 C61 C62 C43 -0.2(10) . . . . ?
C5 C28 C63 C64 2.4(8) . . . . ?
C28 C63 C64 C65 -1.4(9) . . . . ?
C63 C64 C65 C31 -1.5(8) . . . . ?
C5 C31 C65 C64 3.5(6) . . . . ?
C50 C23 C66 C60 0.5(7) . . . . ?
N1 C23 C66 C60 178.1(4) . . . . ?
C50 C23 C66 C59 179.6(6) . . . . ?
N1 C23 C66 C59 -2.7(7) . . . . ?
C33 C60 C66 C23 1.9(8) . . . . ?
C33 C60 C66 C59 -177.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.749
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.088
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1041003'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H44 B Cu F7 N3 O2 P2'
_chemical_formula_sum            'C53 H44 B Cu F7 N3 O2 P2'
_chemical_formula_weight         1024.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   22.0434(4)
_cell_length_b                   20.1776(3)
_cell_length_c                   20.7778(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.697(2)
_cell_angle_gamma                90.00
_cell_volume                     9222.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10708
_cell_measurement_theta_min      3.5590
_cell_measurement_theta_max      74.3220

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4208
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16539
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         74.59
_reflns_number_total             9074
_reflns_number_gt                8363
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0888P)²+12.9034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9074
_refine_ls_number_parameters     607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.250653(12) 0.527869(13) 0.197623(12) 0.01757(10) Uani 1 1 d . . .
O1 O 0.12692(6) 0.59923(6) 0.17663(6) 0.0193(3) Uani 1 1 d . . .
N2 N 0.33084(7) 0.47787(8) 0.18414(8) 0.0213(3) Uani 1 1 d . . .
F1 F 0.39038(10) 0.37265(9) 0.39039(9) 0.0619(5) Uani 1 1 d . . .
B1 B 0.43375(11) 0.27845(13) 0.00100(12) 0.0291(5) Uani 1 1 d . . .
P2 P 0.25819(2) 0.63846(2) 0.19226(2) 0.01680(11) Uani 1 1 d . . .
F2 F 0.43546(8) 0.35809(8) 0.30303(10) 0.0574(4) Uani 1 1 d . . .
N1 N 0.38826(8) 0.47145(9) 0.21113(9) 0.0268(4) Uani 1 1 d . . .
P1 P 0.17768(2) 0.49588(2) 0.26221(2) 0.01769(11) Uani 1 1 d . . .
F3 F 0.33994(8) 0.38060(8) 0.29863(9) 0.0503(4) Uani 1 1 d . . .
N3 N 0.22929(8) 0.48203(8) 0.10836(7) 0.0208(3) Uani 1 1 d . . .
F4 F 0.47085(7) 0.33105(8) 0.02220(8) 0.0463(4) Uani 1 1 d . . .
F5 F 0.37791(7) 0.28118(8) 0.02811(7) 0.0437(3) Uani 1 1 d . . .
F6 F 0.42361(6) 0.28461(7) -0.06620(6) 0.0358(3) Uani 1 1 d . . .
F7 F 0.46249(7) 0.21829(8) 0.01342(7) 0.0430(3) Uani 1 1 d . . .
C11 C 0.22087(10) 0.73878(10) 0.27718(10) 0.0276(4) Uani 1 1 d . . .
H11A H 0.1994 0.7584 0.2422 0.033 Uiso 1 1 calc R . .
C12 C 0.11355(8) 0.61374(9) 0.23973(9) 0.0193(3) Uani 1 1 d . . .
C13 C 0.35155(9) 0.63620(10) 0.10968(9) 0.0235(4) Uani 1 1 d . . .
H13A H 0.3300 0.6009 0.0907 0.028 Uiso 1 1 calc R . .
C14 C 0.19532(9) 0.45360(10) 0.33897(9) 0.0220(4) Uani 1 1 d . . .
C15 C 0.36182(9) 0.72187(10) 0.19062(10) 0.0249(4) Uani 1 1 d . . .
H15A H 0.3468 0.7446 0.2251 0.030 Uiso 1 1 calc R . .
C16 C 0.13099(8) 0.56555(9) 0.28571(9) 0.0198(3) Uani 1 1 d . . .
C17 C 0.06467(10) 0.45821(11) 0.20053(10) 0.0281(4) Uani 1 1 d . . .
H17A H 0.0490 0.4977 0.2155 0.034 Uiso 1 1 calc R . .
C18 C 0.27315(9) 0.44116(10) 0.08915(9) 0.0230(4) Uani 1 1 d . . .
C19 C 0.33047(9) 0.44395(10) 0.12898(10) 0.0248(4) Uani 1 1 d . . .
C20 C 0.21193(9) 0.72780(9) 0.09517(9) 0.0213(4) Uani 1 1 d . . .
H20A H 0.2509 0.7454 0.0954 0.026 Uiso 1 1 calc R . .
C21 C 0.19952(8) 0.67684(9) 0.13831(8) 0.0188(3) Uani 1 1 d . . .
C22 C 0.25377(8) 0.68119(9) 0.26885(9) 0.0201(4) Uani 1 1 d . . .
C23 C 0.32878(8) 0.66957(9) 0.16219(9) 0.0197(4) Uani 1 1 d . . .
C25 C 0.11597(9) 0.57634(11) 0.34930(9) 0.0251(4) Uani 1 1 d . . .
H25A H 0.1259 0.5446 0.3806 0.030 Uiso 1 1 calc R . .
C26 C 0.16649(10) 0.75229(10) 0.05213(9) 0.0243(4) Uani 1 1 d . . .
H26A H 0.1754 0.7859 0.0236 0.029 Uiso 1 1 calc R . .
C27 C 0.17505(9) 0.48038(10) 0.07528(9) 0.0236(4) Uani 1 1 d . . .
H27A H 0.1447 0.5088 0.0876 0.028 Uiso 1 1 calc R . .
C28 C 0.14011(9) 0.65239(9) 0.13660(8) 0.0195(3) Uani 1 1 d . . .
C29 C 0.40627(10) 0.65583(11) 0.08600(10) 0.0282(4) Uani 1 1 d . . .
H29A H 0.4209 0.6342 0.0506 0.034 Uiso 1 1 calc R . .
C30 C 0.08624(10) 0.63420(11) 0.36622(10) 0.0292(4) Uani 1 1 d . . .
H30A H 0.0772 0.6412 0.4088 0.035 Uiso 1 1 calc R . .
C31 C 0.41731(10) 0.74020(11) 0.16752(11) 0.0306(4) Uani 1 1 d . . .
H31A H 0.4397 0.7744 0.1874 0.037 Uiso 1 1 calc R . .
C32 C 0.16230(10) 0.43830(11) 0.02354(10) 0.0300(4) Uani 1 1 d . . .
H32A H 0.1240 0.4382 0.0020 0.036 Uiso 1 1 calc R . .
C33 C 0.15902(10) 0.40297(11) 0.36105(10) 0.0292(4) Uani 1 1 d . . .
H33A H 0.1254 0.3884 0.3356 0.035 Uiso 1 1 calc R . .
C34 C 0.11033(12) 0.33878(11) 0.15741(11) 0.0338(5) Uani 1 1 d . . .
H34A H 0.1253 0.2984 0.1437 0.041 Uiso 1 1 calc R . .
C35 C 0.24600(11) 0.47430(11) 0.37738(10) 0.0302(4) Uani 1 1 d . . .
H35A H 0.2711 0.5073 0.3626 0.036 Uiso 1 1 calc R . .
C36 C 0.07021(10) 0.68116(11) 0.31976(10) 0.0289(4) Uani 1 1 d . . .
H36A H 0.0505 0.7198 0.3312 0.035 Uiso 1 1 calc R . .
C37 C 0.40644(9) 0.50272(10) 0.27133(10) 0.0258(4) Uani 1 1 d . . .
C38 C 0.12433(9) 0.44057(10) 0.21824(9) 0.0224(4) Uani 1 1 d . . .
C39 C 0.22264(12) 0.39601(11) 0.45944(10) 0.0337(5) Uani 1 1 d . . .
H39A H 0.2314 0.3772 0.4999 0.040 Uiso 1 1 calc R . .
C40 C 0.14718(10) 0.38032(10) 0.19636(10) 0.0274(4) Uani 1 1 d . . .
H40A H 0.1871 0.3681 0.2079 0.033 Uiso 1 1 calc R . .
C41 C 0.26404(11) 0.39803(11) 0.03726(10) 0.0300(4) Uani 1 1 d . . .
H41A H 0.2953 0.3708 0.0249 0.036 Uiso 1 1 calc R . .
C42 C 0.25410(12) 0.74008(13) 0.38986(11) 0.0389(5) Uani 1 1 d . . .
H42A H 0.2540 0.7599 0.4302 0.047 Uiso 1 1 calc R . .
C43 C 0.17297(12) 0.37411(12) 0.42104(11) 0.0370(5) Uani 1 1 d . . .
H43A H 0.1489 0.3400 0.4354 0.044 Uiso 1 1 calc R . .
C44 C 0.09452(9) 0.67653(10) 0.09386(9) 0.0234(4) Uani 1 1 d . . .
H44A H 0.0554 0.6592 0.0935 0.028 Uiso 1 1 calc R . .
C45 C 0.42220(10) 0.56894(11) 0.27046(11) 0.0297(4) Uani 1 1 d . . .
H45A H 0.4215 0.5919 0.2316 0.036 Uiso 1 1 calc R . .
C46 C 0.43931(9) 0.70784(11) 0.11517(11) 0.0297(4) Uani 1 1 d . . .
H46A H 0.4761 0.7208 0.0995 0.036 Uiso 1 1 calc R . .
C47 C 0.28720(9) 0.65335(10) 0.32173(9) 0.0247(4) Uani 1 1 d . . .
H47A H 0.3089 0.6144 0.3165 0.030 Uiso 1 1 calc R . .
C48 C 0.10804(9) 0.72696(10) 0.05149(9) 0.0249(4) Uani 1 1 d . . .
H48A H 0.0778 0.7437 0.0227 0.030 Uiso 1 1 calc R . .
C49 C 0.43918(10) 0.60125(12) 0.32802(13) 0.0359(5) Uani 1 1 d . . .
H49A H 0.4491 0.6460 0.3278 0.043 Uiso 1 1 calc R . .
C50 C 0.05121(12) 0.35745(12) 0.13892(12) 0.0379(5) Uani 1 1 d . . .
H50A H 0.0269 0.3301 0.1121 0.046 Uiso 1 1 calc R . .
C51 C 0.02825(11) 0.41704(13) 0.16044(12) 0.0365(5) Uani 1 1 d . . .
H51A H -0.0114 0.4294 0.1481 0.044 Uiso 1 1 calc R . .
C52 C 0.39313(12) 0.39471(13) 0.33010(14) 0.0417(6) Uani 1 1 d . . .
C53 C 0.28817(11) 0.68346(12) 0.38175(10) 0.0330(5) Uani 1 1 d . . .
H53A H 0.3116 0.6657 0.4164 0.040 Uiso 1 1 calc R . .
C54 C 0.25921(12) 0.44584(12) 0.43761(11) 0.0357(5) Uani 1 1 d . . .
H54A H 0.2927 0.4603 0.4633 0.043 Uiso 1 1 calc R . .
C55 C 0.08342(9) 0.67087(10) 0.25563(10) 0.0248(4) Uani 1 1 d . . .
H55A H 0.0721 0.7020 0.2241 0.030 Uiso 1 1 calc R . .
C56 C 0.42643(11) 0.50019(13) 0.38607(12) 0.0381(5) Uani 1 1 d . . .
H56A H 0.4285 0.4771 0.4249 0.046 Uiso 1 1 calc R . .
C57 C 0.20749(11) 0.39643(12) 0.00434(10) 0.0332(5) Uani 1 1 d . . .
H57A H 0.1999 0.3676 -0.0302 0.040 Uiso 1 1 calc R . .
C58 C 0.22025(12) 0.76716(12) 0.33832(12) 0.0380(5) Uani 1 1 d . . .
H58A H 0.1968 0.8047 0.3444 0.046 Uiso 1 1 calc R . .
C59 C 0.40838(10) 0.46741(11) 0.32893(11) 0.0312(5) Uani 1 1 d . . .
C60 C 0.42295(11) 0.43434(14) 0.17327(13) 0.0400(6) Uani 1 1 d . . .
H60A H 0.4637 0.4237 0.1819 0.048 Uiso 1 1 calc R . .
C61 C 0.44128(11) 0.56667(13) 0.38547(12) 0.0375(5) Uani 1 1 d . . .
H61A H 0.4527 0.5882 0.4239 0.045 Uiso 1 1 calc R . .
C62 C 0.38735(11) 0.41546(13) 0.12043(12) 0.0379(5) Uani 1 1 d . . .
H62A H 0.3984 0.3894 0.0862 0.046 Uiso 1 1 calc R . .
C63 C 0.01405(16) 0.53215(16) 0.01113(16) 0.0543(7) Uiso 1 1 d . . .
O2 O 0.0639(3) 0.5441(3) -0.0218(3) 0.177(2) Uiso 1 1 d . . .
C64 C -0.0314(15) 0.5854(16) 0.0016(16) 0.536(19) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.0700(17) . ?
Cu1 N3 2.0986(16) . ?
Cu1 P2 2.2410(5) . ?
Cu1 P1 2.2547(5) . ?
O1 C12 1.393(2) . ?
O1 C28 1.399(2) . ?
N2 C19 1.334(3) . ?
N2 N1 1.357(2) . ?
F1 C52 1.335(3) . ?
B1 F7 1.386(3) . ?
B1 F5 1.387(3) . ?
B1 F4 1.394(3) . ?
B1 F6 1.405(3) . ?
P2 C22 1.8180(18) . ?
P2 C23 1.8252(19) . ?
P2 C21 1.8281(18) . ?
F2 C52 1.342(3) . ?
N1 C60 1.357(3) . ?
N1 C37 1.435(3) . ?
P1 C38 1.8234(19) . ?
P1 C16 1.8270(19) . ?
P1 C14 1.8283(19) . ?
F3 C52 1.336(3) . ?
N3 C27 1.341(3) . ?
N3 C18 1.351(3) . ?
C11 C22 1.386(3) . ?
C11 C58 1.394(3) . ?
C11 H11A 0.9300 . ?
C12 C55 1.381(3) . ?
C12 C16 1.400(3) . ?
C13 C29 1.389(3) . ?
C13 C23 1.402(3) . ?
C13 H13A 0.9300 . ?
C14 C33 1.393(3) . ?
C14 C35 1.394(3) . ?
C15 C23 1.392(3) . ?
C15 C31 1.392(3) . ?
C15 H15A 0.9300 . ?
C16 C25 1.400(3) . ?
C17 C38 1.389(3) . ?
C17 C51 1.394(3) . ?
C17 H17A 0.9300 . ?
C18 C41 1.390(3) . ?
C18 C19 1.466(3) . ?
C19 C62 1.401(3) . ?
C20 C26 1.390(3) . ?
C20 C21 1.403(3) . ?
C20 H20A 0.9300 . ?
C21 C28 1.398(3) . ?
C22 C47 1.401(3) . ?
C25 C30 1.395(3) . ?
C25 H25A 0.9300 . ?
C26 C48 1.385(3) . ?
C26 H26A 0.9300 . ?
C27 C32 1.385(3) . ?
C27 H27A 0.9300 . ?
C28 C44 1.386(3) . ?
C29 C46 1.394(3) . ?
C29 H29A 0.9300 . ?
C30 C36 1.382(3) . ?
C30 H30A 0.9300 . ?
C31 C46 1.383(3) . ?
C31 H31A 0.9300 . ?
C32 C57 1.385(3) . ?
C32 H32A 0.9300 . ?
C33 C43 1.392(3) . ?
C33 H33A 0.9300 . ?
C34 C50 1.387(4) . ?
C34 C40 1.390(3) . ?
C34 H34A 0.9300 . ?
C35 C54 1.391(3) . ?
C35 H35A 0.9300 . ?
C36 C55 1.398(3) . ?
C36 H36A 0.9300 . ?
C37 C45 1.381(3) . ?
C37 C59 1.391(3) . ?
C38 C40 1.403(3) . ?
C39 C54 1.383(4) . ?
C39 C43 1.385(4) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C57 1.383(3) . ?
C41 H41A 0.9300 . ?
C42 C58 1.378(4) . ?
C42 C53 1.384(4) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C44 C48 1.390(3) . ?
C44 H44A 0.9300 . ?
C45 C49 1.392(3) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C53 1.386(3) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C61 1.381(4) . ?
C49 H49A 0.9300 . ?
C50 C51 1.390(4) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 C59 1.506(3) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C56 C61 1.381(4) . ?
C56 C59 1.394(3) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9300 . ?
C60 C62 1.362(4) . ?
C60 H60A 0.9300 . ?
C61 H61A 0.9300 . ?
C62 H62A 0.9300 . ?
C63 O2 1.353(7) . ?
C63 C63 1.498(6) 5_565 ?
C63 C64 1.47(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
N2 Cu1 N3 79.08(7) . . ?
N2 Cu1 P2 114.33(5) . . ?
N3 Cu1 P2 114.08(5) . . ?
N2 Cu1 P1 126.11(5) . . ?
N3 Cu1 P1 105.77(5) . . ?
P2 Cu1 P1 111.880(19) . . ?
C12 O1 C28 117.57(14) . . ?
C19 N2 N1 105.07(16) . . ?
C19 N2 Cu1 114.09(13) . . ?
N1 N2 Cu1 140.57(13) . . ?
F7 B1 F5 111.5(2) . . ?
F7 B1 F4 110.87(19) . . ?
F5 B1 F4 111.06(19) . . ?
F7 B1 F6 107.70(19) . . ?
F5 B1 F6 108.14(19) . . ?
F4 B1 F6 107.40(19) . . ?
C22 P2 C23 103.39(9) . . ?
C22 P2 C21 105.08(8) . . ?
C23 P2 C21 103.27(8) . . ?
C22 P2 Cu1 114.86(6) . . ?
C23 P2 Cu1 115.28(6) . . ?
C21 P2 Cu1 113.61(6) . . ?
N2 N1 C60 111.01(18) . . ?
N2 N1 C37 121.27(16) . . ?
C60 N1 C37 127.71(18) . . ?
C38 P1 C16 104.40(9) . . ?
C38 P1 C14 104.21(9) . . ?
C16 P1 C14 102.58(8) . . ?
C38 P1 Cu1 109.81(6) . . ?
C16 P1 Cu1 112.00(6) . . ?
C14 P1 Cu1 122.21(7) . . ?
C27 N3 C18 117.71(17) . . ?
C27 N3 Cu1 127.29(14) . . ?
C18 N3 Cu1 113.97(13) . . ?
C22 C11 C58 119.6(2) . . ?
C22 C11 H11A 120.2 . . ?
C58 C11 H11A 120.2 . . ?
C55 C12 O1 122.32(17) . . ?
C55 C12 C16 122.13(17) . . ?
O1 C12 C16 115.52(16) . . ?
C29 C13 C23 120.07(19) . . ?
C29 C13 H13A 120.0 . . ?
C23 C13 H13A 120.0 . . ?
C33 C14 C35 119.15(18) . . ?
C33 C14 P1 122.34(16) . . ?
C35 C14 P1 118.48(15) . . ?
C23 C15 C31 120.1(2) . . ?
C23 C15 H15A 119.9 . . ?
C31 C15 H15A 119.9 . . ?
C12 C16 C25 117.71(17) . . ?
C12 C16 P1 119.13(14) . . ?
C25 C16 P1 122.93(15) . . ?
C38 C17 C51 120.3(2) . . ?
C38 C17 H17A 119.9 . . ?
C51 C17 H17A 119.9 . . ?
N3 C18 C41 122.77(19) . . ?
N3 C18 C19 114.63(17) . . ?
C41 C18 C19 122.55(19) . . ?
N2 C19 C62 111.31(19) . . ?
N2 C19 C18 117.51(18) . . ?
C62 C19 C18 131.17(19) . . ?
C26 C20 C21 120.64(18) . . ?
C26 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C28 C21 C20 117.62(17) . . ?
C28 C21 P2 119.40(14) . . ?
C20 C21 P2 122.88(15) . . ?
C11 C22 C47 119.43(18) . . ?
C11 C22 P2 124.38(15) . . ?
C47 C22 P2 116.19(15) . . ?
C15 C23 C13 119.38(18) . . ?
C15 C23 P2 123.34(15) . . ?
C13 C23 P2 117.20(15) . . ?
C30 C25 C16 120.77(19) . . ?
C30 C25 H25A 119.6 . . ?
C16 C25 H25A 119.6 . . ?
C48 C26 C20 120.41(18) . . ?
C48 C26 H26A 119.8 . . ?
C20 C26 H26A 119.8 . . ?
N3 C27 C32 122.90(19) . . ?
N3 C27 H27A 118.6 . . ?
C32 C27 H27A 118.6 . . ?
C44 C28 C21 122.13(17) . . ?
C44 C28 O1 118.70(17) . . ?
C21 C28 O1 119.06(16) . . ?
C13 C29 C46 120.1(2) . . ?
C13 C29 H29A 119.9 . . ?
C46 C29 H29A 119.9 . . ?
C36 C30 C25 120.06(18) . . ?
C36 C30 H30A 120.0 . . ?
C25 C30 H30A 120.0 . . ?
C46 C31 C15 120.4(2) . . ?
C46 C31 H31A 119.8 . . ?
C15 C31 H31A 119.8 . . ?
C27 C32 C57 119.0(2) . . ?
C27 C32 H32A 120.5 . . ?
C57 C32 H32A 120.5 . . ?
C43 C33 C14 120.2(2) . . ?
C43 C33 H33A 119.9 . . ?
C14 C33 H33A 119.9 . . ?
C50 C34 C40 120.1(2) . . ?
C50 C34 H34A 120.0 . . ?
C40 C34 H34A 120.0 . . ?
C54 C35 C14 120.3(2) . . ?
C54 C35 H35A 119.8 . . ?
C14 C35 H35A 119.8 . . ?
C30 C36 C55 120.29(19) . . ?
C30 C36 H36A 119.9 . . ?
C55 C36 H36A 119.9 . . ?
C45 C37 C59 120.9(2) . . ?
C45 C37 N1 118.1(2) . . ?
C59 C37 N1 121.08(19) . . ?
C17 C38 C40 119.34(18) . . ?
C17 C38 P1 123.01(16) . . ?
C40 C38 P1 117.34(16) . . ?
C54 C39 C43 119.9(2) . . ?
C54 C39 H39A 120.0 . . ?
C43 C39 H39A 120.0 . . ?
C34 C40 C38 120.2(2) . . ?
C34 C40 H40A 119.9 . . ?
C38 C40 H40A 119.9 . . ?
C57 C41 C18 118.6(2) . . ?
C57 C41 H41A 120.7 . . ?
C18 C41 H41A 120.7 . . ?
C58 C42 C53 120.2(2) . . ?
C58 C42 H42A 119.9 . . ?
C53 C42 H42A 119.9 . . ?
C39 C43 C33 120.2(2) . . ?
C39 C43 H43A 119.9 . . ?
C33 C43 H43A 119.9 . . ?
C28 C44 C48 119.12(19) . . ?
C28 C44 H44A 120.4 . . ?
C48 C44 H44A 120.4 . . ?
C37 C45 C49 119.7(2) . . ?
C37 C45 H45A 120.1 . . ?
C49 C45 H45A 120.1 . . ?
C31 C46 C29 119.84(19) . . ?
C31 C46 H46A 120.1 . . ?
C29 C46 H46A 120.1 . . ?
C53 C47 C22 120.4(2) . . ?
C53 C47 H47A 119.8 . . ?
C22 C47 H47A 119.8 . . ?
C26 C48 C44 120.08(18) . . ?
C26 C48 H48A 120.0 . . ?
C44 C48 H48A 120.0 . . ?
C61 C49 C45 119.9(2) . . ?
C61 C49 H49A 120.1 . . ?
C45 C49 H49A 120.1 . . ?
C34 C50 C51 120.1(2) . . ?
C34 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C50 C51 C17 120.0(2) . . ?
C50 C51 H51A 120.0 . . ?
C17 C51 H51A 120.0 . . ?
F1 C52 F3 107.3(2) . . ?
F1 C52 F2 106.5(2) . . ?
F3 C52 F2 106.8(2) . . ?
F1 C52 C59 111.3(2) . . ?
F3 C52 C59 112.9(2) . . ?
F2 C52 C59 111.6(2) . . ?
C42 C53 C47 119.7(2) . . ?
C42 C53 H53A 120.2 . . ?
C47 C53 H53A 120.2 . . ?
C39 C54 C35 120.2(2) . . ?
C39 C54 H54A 119.9 . . ?
C35 C54 H54A 119.9 . . ?
C12 C55 C36 119.01(18) . . ?
C12 C55 H55A 120.5 . . ?
C36 C55 H55A 120.5 . . ?
C61 C56 C59 120.5(2) . . ?
C61 C56 H56A 119.7 . . ?
C59 C56 H56A 119.7 . . ?
C41 C57 C32 119.0(2) . . ?
C41 C57 H57A 120.5 . . ?
C32 C57 H57A 120.5 . . ?
C42 C58 C11 120.6(2) . . ?
C42 C58 H58A 119.7 . . ?
C11 C58 H58A 119.7 . . ?
C37 C59 C56 118.7(2) . . ?
C37 C59 C52 121.2(2) . . ?
C56 C59 C52 120.0(2) . . ?
N1 C60 C62 107.7(2) . . ?
N1 C60 H60A 126.1 . . ?
C62 C60 H60A 126.1 . . ?
C49 C61 C56 120.3(2) . . ?
C49 C61 H61A 119.9 . . ?
C56 C61 H61A 119.9 . . ?
C60 C62 C19 104.9(2) . . ?
C60 C62 H62A 127.6 . . ?
C19 C62 H62A 127.6 . . ?
O2 C63 C63 109.3(4) . 5_565 ?
O2 C63 C64 111.7(13) . . ?
C63 C63 C64 109.0(13) 5_565 . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        74.59
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         0.801
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.077
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1041004'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H38 B Cu F7 N3 O P2'
_chemical_formula_sum            'C51 H38 B Cu F7 N3 O P2'
_chemical_formula_weight         978.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.897(3)
_cell_length_b                   13.698(4)
_cell_length_c                   18.292(5)
_cell_angle_alpha                90.898(3)
_cell_angle_beta                 90.739(2)
_cell_angle_gamma                108.964(5)
_cell_volume                     2344.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6386
_cell_measurement_theta_min      2.1763
_cell_measurement_theta_max      27.5670

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8443
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22587
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.47
_reflns_number_total             10594
_reflns_number_gt                8200
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1317P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10594
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.2075
_refine_ls_wR_factor_gt          0.1841
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.02809(4) 0.65821(3) 0.29504(2) 0.04386(14) Uani 1 1 d . . .
N2 N 0.2273(3) 0.78028(19) 0.32964(14) 0.0449(6) Uani 1 1 d . . .
O1 O -0.1284(2) 0.73614(18) 0.16396(13) 0.0515(5) Uani 1 1 d . . .
F1 F 0.1361(3) 1.0863(3) 0.04194(17) 0.1116(11) Uani 1 1 d . . .
B1 B 0.6880(6) 0.2113(4) 0.3596(3) 0.0730(13) Uani 1 1 d . . .
P2 P 0.01664(8) 0.58840(6) 0.17981(4) 0.0438(2) Uani 1 1 d . . .
N1 N 0.2992(3) 0.8835(2) 0.32367(15) 0.0537(7) Uani 1 1 d . . .
F2 F 0.3171(4) 1.0464(2) 0.00667(15) 0.1084(10) Uani 1 1 d . . .
P1 P -0.16282(9) 0.71097(6) 0.32503(4) 0.0452(2) Uani 1 1 d . . .
N3 N 0.1012(3) 0.5868(2) 0.37817(14) 0.0466(6) Uani 1 1 d . . .
F3 F 0.3437(3) 1.1876(2) 0.06010(17) 0.0994(9) Uani 1 1 d . . .
C4 C -0.1613(3) 0.5619(3) 0.13861(18) 0.0482(7) Uani 1 1 d . . .
F4 F 0.5605(3) 0.1971(3) 0.3918(2) 0.1292(12) Uani 1 1 d . . .
F5 F 0.7799(5) 0.2956(4) 0.3840(3) 0.225(3) Uani 1 1 d . . .
C6 C -0.2207(3) 0.6409(3) 0.14046(17) 0.0476(7) Uani 1 1 d . . .
F6 F 0.6765(3) 0.2049(3) 0.28541(17) 0.1086(10) Uani 1 1 d . . .
C7 C 0.1357(3) 0.6686(3) 0.11334(19) 0.0503(7) Uani 1 1 d . . .
F7 F 0.7132(7) 0.1241(4) 0.3824(3) 0.192(2) Uani 1 1 d . . .
C9 C -0.1605(4) 0.7603(3) 0.41901(19) 0.0536(8) Uani 1 1 d . . .
C10 C 0.0473(3) 0.4641(3) 0.17093(19) 0.0495(7) Uani 1 1 d . . .
C11 C 0.2747(3) 0.7538(3) 0.39309(17) 0.0483(7) Uani 1 1 d . . .
C12 C 0.2180(3) 0.6469(3) 0.41603(17) 0.0483(7) Uani 1 1 d . . .
C13 C -0.1912(4) 0.8142(3) 0.27059(19) 0.0524(8) Uani 1 1 d . . .
C14 C -0.3366(3) 0.6100(3) 0.31300(18) 0.0498(7) Uani 1 1 d . . .
C15 C 0.1769(4) 0.8956(3) 0.2102(2) 0.0591(9) Uani 1 1 d . . .
H15A H 0.1070 0.8331 0.2199 0.071 Uiso 1 1 calc R . .
C18 C 0.2865(4) 0.9374(2) 0.25915(18) 0.0513(8) Uani 1 1 d . . .
C19 C -0.1807(4) 0.8101(3) 0.19530(19) 0.0524(8) Uani 1 1 d . . .
C20 C -0.3603(4) 0.6251(3) 0.1177(2) 0.0627(10) Uani 1 1 d . . .
H20A H -0.3988 0.6785 0.1201 0.075 Uiso 1 1 calc R . .
C22 C 0.1433(4) 0.4463(3) 0.1211(2) 0.0603(9) Uani 1 1 d . . .
H22A H 0.1918 0.4977 0.0893 0.072 Uiso 1 1 calc R . .
C23 C -0.4621(4) 0.6325(3) 0.3016(2) 0.0621(9) Uani 1 1 d . . .
H23A H -0.4603 0.7008 0.3003 0.075 Uiso 1 1 calc R . .
C24 C 0.3749(5) 0.8385(3) 0.4269(2) 0.0716(11) Uani 1 1 d . . .
H24A H 0.4218 0.8397 0.4715 0.086 Uiso 1 1 calc R . .
C26 C -0.0329(5) 0.8219(3) 0.4481(2) 0.0681(10) Uani 1 1 d . . .
H26A H 0.0489 0.8379 0.4200 0.082 Uiso 1 1 calc R . .
C27 C 0.0505(4) 0.4869(3) 0.3963(2) 0.0563(8) Uani 1 1 d . . .
H27A H -0.0310 0.4448 0.3717 0.068 Uiso 1 1 calc R . .
C28 C 0.2831(4) 0.6089(3) 0.4707(2) 0.0624(9) Uani 1 1 d . . .
H28A H 0.3619 0.6524 0.4965 0.075 Uiso 1 1 calc R . .
C29 C -0.3427(4) 0.5085(3) 0.3160(2) 0.0633(9) Uani 1 1 d . . .
H29A H -0.2591 0.4929 0.3240 0.076 Uiso 1 1 calc R . .
C30 C -0.0233(5) 0.3861(3) 0.2164(2) 0.0650(10) Uani 1 1 d . . .
H30A H -0.0884 0.3967 0.2492 0.078 Uiso 1 1 calc R . .
C31 C 0.1699(4) 0.9459(3) 0.1466(2) 0.0615(9) Uani 1 1 d . . .
H31A H 0.0956 0.9171 0.1131 0.074 Uiso 1 1 calc R . .
C33 C -0.2815(5) 0.7373(4) 0.4618(2) 0.0728(11) Uani 1 1 d . . .
H33A H -0.3688 0.6951 0.4426 0.087 Uiso 1 1 calc R . .
C34 C 0.2664(5) 1.0884(3) 0.0610(2) 0.0709(11) Uani 1 1 d . . .
C35 C 0.3910(5) 0.9196(3) 0.3818(2) 0.0734(12) Uani 1 1 d . . .
H35A H 0.4526 0.9867 0.3892 0.088 Uiso 1 1 calc R . .
C36 C 0.2723(4) 1.0383(3) 0.1323(2) 0.0575(8) Uani 1 1 d . . .
C37 C 0.2787(4) 0.7175(3) 0.1325(2) 0.0654(10) Uani 1 1 d . . .
H37A H 0.3127 0.7070 0.1784 0.079 Uiso 1 1 calc R . .
C38 C 0.0895(4) 0.6857(3) 0.0435(2) 0.0639(9) Uani 1 1 d . . .
H38A H -0.0055 0.6535 0.0294 0.077 Uiso 1 1 calc R . .
C40 C 0.1113(5) 0.4432(3) 0.4486(2) 0.0674(10) Uani 1 1 d . . .
H40A H 0.0737 0.3731 0.4582 0.081 Uiso 1 1 calc R . .
C41 C -0.5898(4) 0.5529(4) 0.2923(2) 0.0768(13) Uani 1 1 d . . .
H41A H -0.6737 0.5681 0.2841 0.092 Uiso 1 1 calc R . .
C42 C 0.2296(5) 0.5058(3) 0.4867(2) 0.0707(11) Uani 1 1 d . . .
H42A H 0.2730 0.4785 0.5228 0.085 Uiso 1 1 calc R . .
C43 C -0.2232(5) 0.8984(3) 0.3006(3) 0.0746(12) Uani 1 1 d . . .
H43A H -0.2293 0.9049 0.3511 0.090 Uiso 1 1 calc R . .
C44 C -0.2453(4) 0.4669(3) 0.1108(2) 0.0655(10) Uani 1 1 d . . .
H44A H -0.2079 0.4128 0.1081 0.079 Uiso 1 1 calc R . .
C45 C 0.0000(5) 0.2924(3) 0.2144(3) 0.0778(12) Uani 1 1 d . . .
H45A H -0.0492 0.2403 0.2455 0.093 Uiso 1 1 calc R . .
C47 C -0.2027(5) 0.8838(3) 0.1498(2) 0.0742(12) Uani 1 1 d . . .
H47A H -0.1944 0.8789 0.0993 0.089 Uiso 1 1 calc R . .
C48 C -0.0239(6) 0.8614(4) 0.5200(3) 0.0895(15) Uani 1 1 d . . .
H48A H 0.0635 0.9026 0.5397 0.107 Uiso 1 1 calc R . .
C49 C -0.4405(4) 0.5292(4) 0.0916(3) 0.0812(13) Uani 1 1 d . . .
H49A H -0.5349 0.5175 0.0769 0.097 Uiso 1 1 calc R . .
C50 C 0.1658(5) 0.3513(4) 0.1193(3) 0.0802(13) Uani 1 1 d . . .
H50A H 0.2287 0.3390 0.0859 0.096 Uiso 1 1 calc R . .
C51 C 0.3790(5) 1.0804(4) 0.1822(3) 0.0910(16) Uani 1 1 d . . .
H51A H 0.4472 1.1438 0.1731 0.109 Uiso 1 1 calc R . .
C55 C -0.2372(6) 0.9641(4) 0.1811(3) 0.0920(15) Uani 1 1 d . . .
H55A H -0.2549 1.0133 0.1515 0.110 Uiso 1 1 calc R . .
C56 C -0.2460(6) 0.9726(4) 0.2556(3) 0.0889(15) Uani 1 1 d . . .
H56A H -0.2672 1.0283 0.2761 0.107 Uiso 1 1 calc R . .
C57 C 0.3711(4) 0.7818(4) 0.0839(3) 0.0826(14) Uani 1 1 d . . .
H57A H 0.4662 0.8145 0.0975 0.099 Uiso 1 1 calc R . .
C58 C 0.0964(5) 0.2761(4) 0.1663(3) 0.0823(13) Uani 1 1 d . . .
H58A H 0.1142 0.2135 0.1657 0.099 Uiso 1 1 calc R . .
C59 C 0.3880(5) 1.0311(3) 0.2456(3) 0.0914(17) Uani 1 1 d . . .
H59A H 0.4619 1.0606 0.2793 0.110 Uiso 1 1 calc R . .
C60 C -0.3846(5) 0.4508(4) 0.0869(3) 0.0835(13) Uani 1 1 d . . .
H60A H -0.4396 0.3867 0.0677 0.100 Uiso 1 1 calc R . .
C61 C 0.3233(5) 0.7971(4) 0.0164(3) 0.0830(13) Uani 1 1 d . . .
H61A H 0.3859 0.8401 -0.0160 0.100 Uiso 1 1 calc R . .
C62 C -0.4713(5) 0.4290(4) 0.3074(3) 0.0879(14) Uani 1 1 d . . .
H62A H -0.4748 0.3605 0.3101 0.105 Uiso 1 1 calc R . .
C63 C -0.5946(5) 0.4536(5) 0.2949(3) 0.0889(15) Uani 1 1 d . . .
H63A H -0.6816 0.4011 0.2882 0.107 Uiso 1 1 calc R . .
C64 C 0.1813(5) 0.7489(4) -0.0043(2) 0.0802(13) Uani 1 1 d . . .
H64A H 0.1488 0.7595 -0.0505 0.096 Uiso 1 1 calc R . .
C65 C -0.2738(6) 0.7760(5) 0.5317(3) 0.0922(15) Uani 1 1 d . . .
H65A H -0.3552 0.7602 0.5600 0.111 Uiso 1 1 calc R . .
C66 C -0.1427(7) 0.8393(5) 0.5602(3) 0.1009(17) Uani 1 1 d . . .
H66A H -0.1373 0.8666 0.6074 0.121 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.067(3) . ?
Cu1 N2 2.208(3) . ?
Cu1 P2 2.2871(10) . ?
Cu1 P1 2.3012(10) . ?
N2 C11 1.345(4) . ?
N2 N1 1.368(3) . ?
O1 C6 1.385(4) . ?
O1 C19 1.398(4) . ?
F1 C34 1.322(5) . ?
B1 F5 1.286(6) . ?
B1 F4 1.357(6) . ?
B1 F6 1.359(6) . ?
B1 F7 1.368(7) . ?
P2 C7 1.819(3) . ?
P2 C4 1.828(3) . ?
P2 C10 1.829(3) . ?
N1 C35 1.367(4) . ?
N1 C18 1.427(4) . ?
F2 C34 1.325(5) . ?
P1 C14 1.831(3) . ?
P1 C13 1.834(3) . ?
P1 C9 1.834(4) . ?
N3 C27 1.344(4) . ?
N3 C12 1.355(4) . ?
F3 C34 1.326(5) . ?
C4 C44 1.382(5) . ?
C4 C6 1.390(5) . ?
C6 C20 1.385(4) . ?
C7 C37 1.393(5) . ?
C7 C38 1.399(5) . ?
C9 C26 1.367(5) . ?
C9 C33 1.390(5) . ?
C10 C30 1.371(5) . ?
C10 C22 1.400(5) . ?
C11 C24 1.388(5) . ?
C11 C12 1.458(5) . ?
C12 C28 1.381(5) . ?
C13 C19 1.384(5) . ?
C13 C43 1.399(5) . ?
C14 C29 1.374(5) . ?
C14 C23 1.388(5) . ?
C15 C18 1.365(5) . ?
C15 C31 1.374(5) . ?
C18 C59 1.377(5) . ?
C19 C47 1.387(5) . ?
C20 C49 1.369(6) . ?
C22 C50 1.389(5) . ?
C23 C41 1.381(6) . ?
C24 C35 1.363(5) . ?
C26 C48 1.406(6) . ?
C27 C40 1.369(5) . ?
C28 C42 1.375(5) . ?
C29 C62 1.386(6) . ?
C30 C45 1.376(6) . ?
C31 C36 1.372(5) . ?
C33 C65 1.369(6) . ?
C34 C36 1.492(5) . ?
C36 C51 1.358(6) . ?
C37 C57 1.388(6) . ?
C38 C64 1.370(6) . ?
C40 C42 1.378(6) . ?
C41 C63 1.347(7) . ?
C43 C56 1.390(6) . ?
C44 C60 1.387(5) . ?
C45 C58 1.374(7) . ?
C47 C55 1.373(6) . ?
C48 C66 1.346(8) . ?
C49 C60 1.362(7) . ?
C50 C58 1.362(7) . ?
C51 C59 1.368(6) . ?
C55 C56 1.371(7) . ?
C57 C61 1.360(7) . ?
C61 C64 1.389(7) . ?
C62 C63 1.385(7) . ?
C65 C66 1.394(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
N3 Cu1 N2 78.46(10) . . ?
N3 Cu1 P2 117.06(8) . . ?
N2 Cu1 P2 117.90(7) . . ?
N3 Cu1 P1 114.72(8) . . ?
N2 Cu1 P1 108.67(8) . . ?
P2 Cu1 P1 114.85(3) . . ?
C11 N2 N1 104.9(2) . . ?
C11 N2 Cu1 109.1(2) . . ?
N1 N2 Cu1 142.3(2) . . ?
C6 O1 C19 120.8(3) . . ?
F5 B1 F4 109.7(5) . . ?
F5 B1 F6 113.6(5) . . ?
F4 B1 F6 112.6(4) . . ?
F5 B1 F7 113.9(6) . . ?
F4 B1 F7 99.1(5) . . ?
F6 B1 F7 107.2(4) . . ?
C7 P2 C4 103.92(15) . . ?
C7 P2 C10 103.79(16) . . ?
C4 P2 C10 103.03(15) . . ?
C7 P2 Cu1 116.15(12) . . ?
C4 P2 Cu1 111.06(11) . . ?
C10 P2 Cu1 117.27(11) . . ?
C35 N1 N2 110.9(3) . . ?
C35 N1 C18 127.6(3) . . ?
N2 N1 C18 121.1(3) . . ?
C14 P1 C13 100.79(16) . . ?
C14 P1 C9 105.28(16) . . ?
C13 P1 C9 102.60(16) . . ?
C14 P1 Cu1 113.87(12) . . ?
C13 P1 Cu1 117.01(12) . . ?
C9 P1 Cu1 115.45(11) . . ?
C27 N3 C12 116.7(3) . . ?
C27 N3 Cu1 127.4(2) . . ?
C12 N3 Cu1 115.8(2) . . ?
C44 C4 C6 117.5(3) . . ?
C44 C4 P2 124.8(3) . . ?
C6 C4 P2 117.5(2) . . ?
C20 C6 O1 123.3(3) . . ?
C20 C6 C4 121.7(3) . . ?
O1 C6 C4 115.0(3) . . ?
C37 C7 C38 117.8(3) . . ?
C37 C7 P2 119.3(3) . . ?
C38 C7 P2 122.9(3) . . ?
C26 C9 C33 118.9(4) . . ?
C26 C9 P1 117.9(3) . . ?
C33 C9 P1 123.2(3) . . ?
C30 C10 C22 118.6(3) . . ?
C30 C10 P2 118.7(3) . . ?
C22 C10 P2 122.7(3) . . ?
N2 C11 C24 110.9(3) . . ?
N2 C11 C12 118.8(3) . . ?
C24 C11 C12 130.2(3) . . ?
N3 C12 C28 122.5(3) . . ?
N3 C12 C11 115.6(3) . . ?
C28 C12 C11 121.8(3) . . ?
C19 C13 C43 117.0(3) . . ?
C19 C13 P1 119.2(3) . . ?
C43 C13 P1 123.8(3) . . ?
C29 C14 C23 119.0(3) . . ?
C29 C14 P1 118.7(3) . . ?
C23 C14 P1 122.3(3) . . ?
C18 C15 C31 119.9(3) . . ?
C15 C18 C59 120.0(3) . . ?
C15 C18 N1 120.5(3) . . ?
C59 C18 N1 119.4(3) . . ?
C13 C19 C47 123.1(4) . . ?
C13 C19 O1 118.7(3) . . ?
C47 C19 O1 117.6(3) . . ?
C49 C20 C6 118.8(4) . . ?
C50 C22 C10 119.6(4) . . ?
C41 C23 C14 119.6(4) . . ?
C35 C24 C11 106.3(3) . . ?
C9 C26 C48 120.6(4) . . ?
N3 C27 C40 124.1(3) . . ?
C42 C28 C12 119.1(3) . . ?
C14 C29 C62 121.2(4) . . ?
C10 C30 C45 121.4(4) . . ?
C36 C31 C15 120.2(3) . . ?
C65 C33 C9 120.9(4) . . ?
F1 C34 F2 107.8(4) . . ?
F1 C34 F3 104.3(4) . . ?
F2 C34 F3 104.1(3) . . ?
F1 C34 C36 113.3(3) . . ?
F2 C34 C36 112.5(4) . . ?
F3 C34 C36 114.0(4) . . ?
C24 C35 N1 106.9(3) . . ?
C51 C36 C31 119.4(3) . . ?
C51 C36 C34 121.6(4) . . ?
C31 C36 C34 119.0(4) . . ?
C57 C37 C7 120.6(4) . . ?
C64 C38 C7 121.3(4) . . ?
C27 C40 C42 118.2(4) . . ?
C63 C41 C23 120.9(4) . . ?
C28 C42 C40 119.4(3) . . ?
C56 C43 C13 120.4(4) . . ?
C4 C44 C60 121.1(4) . . ?
C58 C45 C30 119.8(4) . . ?
C55 C47 C19 118.2(4) . . ?
C66 C48 C26 119.6(5) . . ?
C60 C49 C20 121.1(4) . . ?
C58 C50 C22 120.5(4) . . ?
C36 C51 C59 121.2(4) . . ?
C56 C55 C47 120.9(4) . . ?
C55 C56 C43 120.4(4) . . ?
C61 C57 C37 120.3(4) . . ?
C50 C58 C45 120.2(4) . . ?
C51 C59 C18 119.3(4) . . ?
C49 C60 C44 119.7(4) . . ?
C57 C61 C64 120.3(4) . . ?
C63 C62 C29 118.6(4) . . ?
C41 C63 C62 120.6(4) . . ?
C38 C64 C61 119.7(4) . . ?
C33 C65 C66 119.4(5) . . ?
C48 C66 C65 120.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 N2 C11 -11.9(2) . . . . ?
P2 Cu1 N2 C11 -126.6(2) . . . . ?
P1 Cu1 N2 C11 100.5(2) . . . . ?
N3 Cu1 N2 N1 -165.3(4) . . . . ?
P2 Cu1 N2 N1 80.0(4) . . . . ?
P1 Cu1 N2 N1 -52.9(4) . . . . ?
N3 Cu1 P2 C7 -114.71(15) . . . . ?
N2 Cu1 P2 C7 -23.77(14) . . . . ?
P1 Cu1 P2 C7 106.35(12) . . . . ?
N3 Cu1 P2 C4 126.84(15) . . . . ?
N2 Cu1 P2 C4 -142.22(14) . . . . ?
P1 Cu1 P2 C4 -12.10(13) . . . . ?
N3 Cu1 P2 C10 8.79(15) . . . . ?
N2 Cu1 P2 C10 99.72(14) . . . . ?
P1 Cu1 P2 C10 -130.16(12) . . . . ?
C11 N2 N1 C35 1.0(4) . . . . ?
Cu1 N2 N1 C35 155.0(3) . . . . ?
C11 N2 N1 C18 174.0(3) . . . . ?
Cu1 N2 N1 C18 -31.9(5) . . . . ?
N3 Cu1 P1 C14 -85.30(14) . . . . ?
N2 Cu1 P1 C14 -170.89(13) . . . . ?
P2 Cu1 P1 C14 54.62(12) . . . . ?
N3 Cu1 P1 C13 157.61(16) . . . . ?
N2 Cu1 P1 C13 72.02(15) . . . . ?
P2 Cu1 P1 C13 -62.47(14) . . . . ?
N3 Cu1 P1 C9 36.70(16) . . . . ?
N2 Cu1 P1 C9 -48.89(15) . . . . ?
P2 Cu1 P1 C9 176.62(13) . . . . ?
N2 Cu1 N3 C27 -170.3(3) . . . . ?
P2 Cu1 N3 C27 -54.8(3) . . . . ?
P1 Cu1 N3 C27 84.2(3) . . . . ?
N2 Cu1 N3 C12 6.1(2) . . . . ?
P2 Cu1 N3 C12 121.7(2) . . . . ?
P1 Cu1 N3 C12 -99.3(2) . . . . ?
C7 P2 C4 C44 109.6(3) . . . . ?
C10 P2 C4 C44 1.6(4) . . . . ?
Cu1 P2 C4 C44 -124.8(3) . . . . ?
C7 P2 C4 C6 -75.6(3) . . . . ?
C10 P2 C4 C6 176.4(3) . . . . ?
Cu1 P2 C4 C6 50.0(3) . . . . ?
C19 O1 C6 C20 27.4(5) . . . . ?
C19 O1 C6 C4 -155.0(3) . . . . ?
C44 C4 C6 C20 2.1(5) . . . . ?
P2 C4 C6 C20 -173.1(3) . . . . ?
C44 C4 C6 O1 -175.6(3) . . . . ?
P2 C4 C6 O1 9.2(4) . . . . ?
C4 P2 C7 C37 169.4(3) . . . . ?
C10 P2 C7 C37 -83.1(3) . . . . ?
Cu1 P2 C7 C37 47.1(3) . . . . ?
C4 P2 C7 C38 -9.1(4) . . . . ?
C10 P2 C7 C38 98.4(3) . . . . ?
Cu1 P2 C7 C38 -131.4(3) . . . . ?
C14 P1 C9 C26 167.1(3) . . . . ?
C13 P1 C9 C26 -87.8(3) . . . . ?
Cu1 P1 C9 C26 40.6(3) . . . . ?
C14 P1 C9 C33 -12.4(4) . . . . ?
C13 P1 C9 C33 92.7(4) . . . . ?
Cu1 P1 C9 C33 -138.9(3) . . . . ?
C7 P2 C10 C30 177.5(3) . . . . ?
C4 P2 C10 C30 -74.4(3) . . . . ?
Cu1 P2 C10 C30 47.9(3) . . . . ?
C7 P2 C10 C22 -0.6(3) . . . . ?
C4 P2 C10 C22 107.5(3) . . . . ?
Cu1 P2 C10 C22 -130.2(3) . . . . ?
N1 N2 C11 C24 0.0(4) . . . . ?
Cu1 N2 C11 C24 -163.6(3) . . . . ?
N1 N2 C11 C12 180.0(3) . . . . ?
Cu1 N2 C11 C12 16.4(4) . . . . ?
C27 N3 C12 C28 0.0(5) . . . . ?
Cu1 N3 C12 C28 -176.9(3) . . . . ?
C27 N3 C12 C11 177.3(3) . . . . ?
Cu1 N3 C12 C11 0.5(4) . . . . ?
N2 C11 C12 N3 -12.3(5) . . . . ?
C24 C11 C12 N3 167.7(4) . . . . ?
N2 C11 C12 C28 165.1(3) . . . . ?
C24 C11 C12 C28 -14.9(6) . . . . ?
C14 P1 C13 C19 -79.7(3) . . . . ?
C9 P1 C13 C19 171.8(3) . . . . ?
Cu1 P1 C13 C19 44.3(3) . . . . ?
C14 P1 C13 C43 100.3(4) . . . . ?
C9 P1 C13 C43 -8.2(4) . . . . ?
Cu1 P1 C13 C43 -135.6(3) . . . . ?
C13 P1 C14 C29 151.0(3) . . . . ?
C9 P1 C14 C29 -102.6(3) . . . . ?
Cu1 P1 C14 C29 24.9(3) . . . . ?
C13 P1 C14 C23 -29.6(3) . . . . ?
C9 P1 C14 C23 76.8(3) . . . . ?
Cu1 P1 C14 C23 -155.7(3) . . . . ?
C31 C15 C18 C59 1.6(7) . . . . ?
C31 C15 C18 N1 -176.8(4) . . . . ?
C35 N1 C18 C15 -171.3(4) . . . . ?
N2 N1 C18 C15 17.0(5) . . . . ?
C35 N1 C18 C59 10.3(7) . . . . ?
N2 N1 C18 C59 -161.5(4) . . . . ?
C43 C13 C19 C47 -1.2(6) . . . . ?
P1 C13 C19 C47 178.9(3) . . . . ?
C43 C13 C19 O1 170.6(3) . . . . ?
P1 C13 C19 O1 -9.3(5) . . . . ?
C6 O1 C19 C13 93.2(4) . . . . ?
C6 O1 C19 C47 -94.6(4) . . . . ?
O1 C6 C20 C49 176.4(4) . . . . ?
C4 C6 C20 C49 -1.1(6) . . . . ?
C30 C10 C22 C50 -0.7(6) . . . . ?
P2 C10 C22 C50 177.3(3) . . . . ?
C29 C14 C23 C41 -1.2(6) . . . . ?
P1 C14 C23 C41 179.4(3) . . . . ?
N2 C11 C24 C35 -0.9(5) . . . . ?
C12 C11 C24 C35 179.1(4) . . . . ?
C33 C9 C26 C48 0.0(6) . . . . ?
P1 C9 C26 C48 -179.5(3) . . . . ?
C12 N3 C27 C40 -1.6(6) . . . . ?
Cu1 N3 C27 C40 174.8(3) . . . . ?
N3 C12 C28 C42 1.3(6) . . . . ?
C11 C12 C28 C42 -175.9(4) . . . . ?
C23 C14 C29 C62 0.5(6) . . . . ?
P1 C14 C29 C62 179.9(4) . . . . ?
C22 C10 C30 C45 1.0(6) . . . . ?
P2 C10 C30 C45 -177.2(3) . . . . ?
C18 C15 C31 C36 -0.5(6) . . . . ?
C26 C9 C33 C65 0.4(7) . . . . ?
P1 C9 C33 C65 179.9(4) . . . . ?
C11 C24 C35 N1 1.5(5) . . . . ?
N2 N1 C35 C24 -1.6(5) . . . . ?
C18 N1 C35 C24 -174.0(4) . . . . ?
C15 C31 C36 C51 -1.1(7) . . . . ?
C15 C31 C36 C34 176.8(4) . . . . ?
F1 C34 C36 C51 -138.4(5) . . . . ?
F2 C34 C36 C51 99.0(5) . . . . ?
F3 C34 C36 C51 -19.3(6) . . . . ?
F1 C34 C36 C31 43.8(6) . . . . ?
F2 C34 C36 C31 -78.9(5) . . . . ?
F3 C34 C36 C31 162.8(4) . . . . ?
C38 C7 C37 C57 0.6(6) . . . . ?
P2 C7 C37 C57 -177.9(3) . . . . ?
C37 C7 C38 C64 -0.4(6) . . . . ?
P2 C7 C38 C64 178.1(3) . . . . ?
N3 C27 C40 C42 1.9(6) . . . . ?
C14 C23 C41 C63 0.8(6) . . . . ?
C12 C28 C42 C40 -1.0(6) . . . . ?
C27 C40 C42 C28 -0.5(7) . . . . ?
C19 C13 C43 C56 1.3(6) . . . . ?
P1 C13 C43 C56 -178.8(4) . . . . ?
C6 C4 C44 C60 -1.1(6) . . . . ?
P2 C4 C44 C60 173.7(4) . . . . ?
C10 C30 C45 C58 0.2(7) . . . . ?
C13 C19 C47 C55 -0.3(7) . . . . ?
O1 C19 C47 C55 -172.2(4) . . . . ?
C9 C26 C48 C66 -0.9(8) . . . . ?
C6 C20 C49 C60 -1.0(7) . . . . ?
C10 C22 C50 C58 -0.7(7) . . . . ?
C31 C36 C51 C59 1.5(8) . . . . ?
C34 C36 C51 C59 -176.3(5) . . . . ?
C19 C47 C55 C56 1.7(8) . . . . ?
C47 C55 C56 C43 -1.5(9) . . . . ?
C13 C43 C56 C55 0.0(8) . . . . ?
C7 C37 C57 C61 -0.6(7) . . . . ?
C22 C50 C58 C45 2.0(8) . . . . ?
C30 C45 C58 C50 -1.7(8) . . . . ?
C36 C51 C59 C18 -0.3(9) . . . . ?
C15 C18 C59 C51 -1.3(8) . . . . ?
N1 C18 C59 C51 177.2(5) . . . . ?
C20 C49 C60 C44 2.0(8) . . . . ?
C4 C44 C60 C49 -0.8(8) . . . . ?
C37 C57 C61 C64 0.3(8) . . . . ?
C14 C29 C62 C63 0.6(7) . . . . ?
C23 C41 C63 C62 0.4(8) . . . . ?
C29 C62 C63 C41 -1.1(8) . . . . ?
C7 C38 C64 C61 0.1(7) . . . . ?
C57 C61 C64 C38 0.0(8) . . . . ?
C9 C33 C65 C66 0.1(8) . . . . ?
C26 C48 C66 C65 1.3(9) . . . . ?
C33 C65 C66 C48 -0.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.087

