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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1047202'
_audit_update_record             
;
2015-02-04 deposited with the CCDC.
2015-03-04 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 0.0181 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   P21
_symmetry_space_group_name_hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.1555(2)
_cell_length_b                   14.5701(3)
_cell_length_c                   14.7592(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.645(2)
_cell_angle_gamma                90.00
_cell_volume                     2181.54(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6430
_cell_measurement_theta_min      2.9600
_cell_measurement_theta_max      71.2290

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83143
_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         'fine-focus sealed tube'
_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            8183
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         71.21
_reflns_number_total             5758
_reflns_number_gt                5718
_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)+(0.0650P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(11)
_refine_ls_number_reflns         5758
_refine_ls_number_parameters     569
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45011(3) 0.623087(18) 0.701960(17) 0.01477(8) Uani 1 1 d . . .
O1 O 0.47081(14) 0.53745(11) 0.89640(9) 0.0189(3) Uani 1 1 d . . .
N2 N 0.45813(16) 0.67379(12) 0.56604(11) 0.0153(3) Uani 1 1 d . . .
F1 F -0.08393(19) 0.21161(12) 0.75386(12) 0.0514(4) Uani 1 1 d . . .
B1 B -0.0461(2) 0.1218(2) 0.74048(15) 0.0250(5) Uani 1 1 d . . .
P2 P 0.55439(5) 0.48456(3) 0.72550(3) 0.01397(11) Uani 1 1 d . . .
N1 N 0.54988(16) 0.69950(13) 0.50765(11) 0.0174(3) Uani 1 1 d . . .
F2 F 0.03707(14) 0.11784(17) 0.66819(9) 0.0506(5) Uani 1 1 d . . .
P1 P 0.48904(5) 0.72476(3) 0.81518(3) 0.01607(11) Uani 1 1 d . . .
F3 F -0.15838(14) 0.06921(13) 0.72159(9) 0.0399(4) Uani 1 1 d . . .
N3 N 0.25643(16) 0.59919(12) 0.65096(11) 0.0157(3) Uani 1 1 d . . .
F4 F 0.01943(13) 0.08963(11) 0.81873(8) 0.0302(3) Uani 1 1 d . . .
C5 C 0.3950(2) 0.63228(16) 0.42252(13) 0.0201(4) Uani 1 1 d . . .
H5A H 0.3459 0.6076 0.3737 0.024 Uiso 1 1 calc R . .
C8 C 0.4232(2) 0.83962(15) 0.79314(13) 0.0194(4) Uani 1 1 d . . .
C10 C 0.6617(2) 0.48668(15) 0.82847(12) 0.0163(4) Uani 1 1 d . . .
C11 C 0.2296(2) 0.93229(17) 0.75804(14) 0.0260(5) Uani 1 1 d . . .
H11A H 0.1390 0.9369 0.7470 0.031 Uiso 1 1 calc R . .
C12 C 0.2773(2) 0.63638(19) 1.07365(14) 0.0302(5) Uani 1 1 d . . .
H12A H 0.2320 0.6171 1.1236 0.036 Uiso 1 1 calc R . .
C14 C 0.6980(2) 0.43599(17) 0.47742(14) 0.0227(4) Uani 1 1 d . . .
H14A H 0.6869 0.4625 0.4203 0.027 Uiso 1 1 calc R . .
C15 C 0.7880(2) 0.31689(16) 0.57474(14) 0.0216(4) Uani 1 1 d . . .
H15A H 0.8401 0.2648 0.5829 0.026 Uiso 1 1 calc R . .
C16 C 0.65177(19) 0.43484(14) 0.63677(13) 0.0157(4) Uani 1 1 d . . .
C17 C 0.6628(2) 0.75119(15) 0.53888(13) 0.0193(4) Uani 1 1 d . . .
C18 C 0.1513(2) 0.57127(15) 0.69562(14) 0.0201(4) Uani 1 1 d . . .
C19 C 0.7952(2) 0.46351(16) 0.83557(13) 0.0204(4) Uani 1 1 d . . .
H19A H 0.8357 0.4399 0.7854 0.025 Uiso 1 1 calc R . .
C20 C 0.2869(2) 0.84668(17) 0.77403(13) 0.0227(4) Uani 1 1 d . . .
H20A H 0.2349 0.7941 0.7721 0.027 Uiso 1 1 calc R . .
C21 C 0.7253(2) 0.35449(15) 0.64774(14) 0.0202(4) Uani 1 1 d . . .
H21A H 0.7324 0.3260 0.7041 0.024 Uiso 1 1 calc R . .
C22 C 0.6615(2) 0.74485(15) 0.85028(14) 0.0202(4) Uani 1 1 d . . .
C23 C 0.0352(2) 0.54389(17) 0.65077(15) 0.0259(5) Uani 1 1 d . . .
H23A H -0.0369 0.5263 0.6833 0.031 Uiso 1 1 calc R . .
C24 C 0.1345(2) 0.57085(16) 0.50971(14) 0.0214(4) Uani 1 1 d . . .
H24A H 0.1315 0.5706 0.4466 0.026 Uiso 1 1 calc R . .
C25 C 0.7547(2) 0.87827(17) 0.62160(15) 0.0271(5) Uani 1 1 d . . .
H25A H 0.7447 0.9296 0.6581 0.033 Uiso 1 1 calc R . .
C26 C 0.8948(2) 0.7755(2) 0.54241(18) 0.0349(6) Uani 1 1 d . . .
H26A H 0.9786 0.7584 0.5258 0.042 Uiso 1 1 calc R . .
C27 C 0.3267(2) 0.38072(16) 0.69029(15) 0.0224(4) Uani 1 1 d . . .
H27A H 0.3145 0.4183 0.6396 0.027 Uiso 1 1 calc R . .
C28 C 0.5000(2) 0.91824(16) 0.79290(13) 0.0219(4) Uani 1 1 d . . .
H28A H 0.5905 0.9140 0.8046 0.026 Uiso 1 1 calc R . .
C29 C 0.4136(2) 0.60334(15) 0.95034(13) 0.0188(4) Uani 1 1 d . . .
C30 C 0.7601(2) 0.71699(16) 0.79334(15) 0.0238(4) Uani 1 1 d . . .
H30A H 0.7377 0.6871 0.7391 0.029 Uiso 1 1 calc R . .
C31 C 0.36281(18) 0.63341(14) 0.51429(12) 0.0164(4) Uani 1 1 d . . .
C32 C 0.3426(2) 0.75724(16) 0.97340(13) 0.0219(4) Uani 1 1 d . . .
H32A H 0.3409 0.8189 0.9571 0.026 Uiso 1 1 calc R . .
C33 C 0.4424(2) 1.00378(16) 0.77525(14) 0.0255(5) Uani 1 1 d . . .
H33A H 0.4949 1.0561 0.7747 0.031 Uiso 1 1 calc R . .
C34 C 0.3468(2) 0.57404(18) 1.02472(14) 0.0264(5) Uani 1 1 d . . .
H34A H 0.3490 0.5125 1.0415 0.032 Uiso 1 1 calc R . .
C35 C 0.6398(2) 0.47515(16) 0.55141(13) 0.0194(4) Uani 1 1 d . . .
H35A H 0.5919 0.5292 0.5438 0.023 Uiso 1 1 calc R . .
C36 C 0.0275(2) 0.54297(17) 0.55663(15) 0.0263(5) Uani 1 1 d . . .
H36A H -0.0492 0.5237 0.5255 0.032 Uiso 1 1 calc R . .
C37 C 0.4130(2) 0.69504(16) 0.92229(13) 0.0193(4) Uani 1 1 d . . .
C38 C 0.6455(2) 0.82780(16) 0.59220(14) 0.0221(4) Uani 1 1 d . . .
H38A H 0.5615 0.8452 0.6081 0.026 Uiso 1 1 calc R . .
C39 C 0.7858(2) 0.72384(18) 0.51273(16) 0.0279(5) Uani 1 1 d . . .
H39A H 0.7954 0.6724 0.4763 0.033 Uiso 1 1 calc R . .
C40 C 0.7729(2) 0.35702(16) 0.48943(14) 0.0219(4) Uani 1 1 d . . .
H40A H 0.8131 0.3308 0.4403 0.026 Uiso 1 1 calc R . .
C41 C 0.6762(2) 0.53449(16) 0.98756(14) 0.0222(4) Uani 1 1 d . . .
H41A H 0.6362 0.5585 1.0378 0.027 Uiso 1 1 calc R . .
C42 C 0.8688(2) 0.47538(17) 0.91711(14) 0.0235(4) Uani 1 1 d . . .
H42A H 0.9575 0.4592 0.9210 0.028 Uiso 1 1 calc R . .
C43 C 0.6051(2) 0.52096(15) 0.90647(14) 0.0187(4) Uani 1 1 d . . .
C45 C 0.2750(2) 0.72865(18) 1.04809(14) 0.0274(5) Uani 1 1 d . . .
H45A H 0.2282 0.7710 1.0811 0.033 Uiso 1 1 calc R . .
C46 C 0.3075(2) 1.01104(16) 0.75854(14) 0.0258(5) Uani 1 1 d . . .
H46A H 0.2690 1.0682 0.7477 0.031 Uiso 1 1 calc R . .
C47 C 0.4402(2) 0.39071(15) 0.74710(13) 0.0178(4) Uani 1 1 d . . .
C48 C 0.1670(2) 0.56837(17) 0.79739(13) 0.0239(4) Uani 1 1 d . . .
H48A H 0.2537 0.5892 0.8162 0.036 Uiso 1 1 calc R . .
H48B H 0.1551 0.5065 0.8180 0.036 Uiso 1 1 calc R . .
H48C H 0.1023 0.6074 0.8230 0.036 Uiso 1 1 calc R . .
C49 C 0.3681(3) 0.26315(19) 0.83606(16) 0.0340(6) Uani 1 1 d . . .
H49A H 0.3837 0.2224 0.8838 0.041 Uiso 1 1 calc R . .
C50 C 0.9253(2) 0.7767(2) 0.89941(19) 0.0400(6) Uani 1 1 d . . .
H50A H 1.0135 0.7872 0.9159 0.048 Uiso 1 1 calc R . .
C51 C 0.2322(2) 0.31523(17) 0.70898(18) 0.0298(5) Uani 1 1 d . . .
H51A H 0.1557 0.3104 0.6722 0.036 Uiso 1 1 calc R . .
C52 C 0.24699(19) 0.59936(14) 0.55887(13) 0.0165(4) Uani 1 1 d . . .
C53 C 0.5148(2) 0.67564(15) 0.42104(14) 0.0212(4) Uani 1 1 d . . .
H53A H 0.5630 0.6867 0.3701 0.025 Uiso 1 1 calc R . .
C54 C 0.4605(2) 0.32977(17) 0.81848(15) 0.0268(5) Uani 1 1 d . . .
H54A H 0.5374 0.3337 0.8550 0.032 Uiso 1 1 calc R . .
C55 C 0.8284(3) 0.8038(2) 0.95644(18) 0.0402(6) Uani 1 1 d . . .
H55A H 0.8518 0.8317 1.0115 0.048 Uiso 1 1 calc R . .
C56 C 0.2526(3) 0.25681(18) 0.78302(17) 0.0316(5) Uani 1 1 d . . .
H56A H 0.1889 0.2138 0.7967 0.038 Uiso 1 1 calc R . .
C57 C 0.8915(2) 0.73389(19) 0.81765(17) 0.0313(5) Uani 1 1 d . . .
H57A H 0.9570 0.7165 0.7791 0.038 Uiso 1 1 calc R . .
C58 C 0.8794(2) 0.85189(19) 0.59634(17) 0.0302(5) Uani 1 1 d . . .
H58A H 0.9529 0.8859 0.6159 0.036 Uiso 1 1 calc R . .
C61 C 0.6960(2) 0.78945(18) 0.93187(15) 0.0296(5) Uani 1 1 d . . .
H61A H 0.6309 0.8094 0.9695 0.035 Uiso 1 1 calc R . .
C62 C 0.8099(2) 0.51118(16) 0.99204(14) 0.0245(5) Uani 1 1 d . . .
H62A H 0.8596 0.5198 1.0459 0.029 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 2.1024(17) . ?
Cu1 N2 2.1428(16) . ?
Cu1 P1 2.2544(5) . ?
Cu1 P2 2.2982(6) . ?
O1 C43 1.386(2) . ?
O1 C29 1.391(2) . ?
N2 C31 1.341(3) . ?
N2 N1 1.351(2) . ?
F1 B1 1.381(4) . ?
B1 F4 1.388(3) . ?
B1 F3 1.391(3) . ?
B1 F2 1.392(3) . ?
P2 C16 1.827(2) . ?
P2 C10 1.8291(19) . ?
P2 C47 1.830(2) . ?
N1 C53 1.357(3) . ?
N1 C17 1.430(3) . ?
P1 C8 1.826(2) . ?
P1 C22 1.827(2) . ?
P1 C37 1.842(2) . ?
N3 C18 1.344(3) . ?
N3 C52 1.358(3) . ?
C5 C53 1.371(3) . ?
C5 C31 1.408(3) . ?
C8 C28 1.386(3) . ?
C8 C20 1.404(3) . ?
C10 C19 1.396(3) . ?
C10 C43 1.402(3) . ?
C11 C20 1.392(3) . ?
C11 C46 1.393(4) . ?
C12 C34 1.376(3) . ?
C12 C45 1.396(4) . ?
C14 C40 1.386(3) . ?
C14 C35 1.389(3) . ?
C15 C21 1.389(3) . ?
C15 C40 1.390(3) . ?
C16 C35 1.390(3) . ?
C16 C21 1.394(3) . ?
C17 C38 1.382(3) . ?
C17 C39 1.383(3) . ?
C18 C23 1.384(3) . ?
C18 C48 1.504(3) . ?
C19 C42 1.398(3) . ?
C22 C30 1.397(3) . ?
C22 C61 1.399(3) . ?
C23 C36 1.388(3) . ?
C24 C36 1.376(3) . ?
C24 C52 1.388(3) . ?
C25 C38 1.384(3) . ?
C25 C58 1.391(4) . ?
C26 C58 1.382(4) . ?
C26 C39 1.393(3) . ?
C27 C51 1.390(3) . ?
C27 C47 1.401(3) . ?
C28 C33 1.396(3) . ?
C29 C34 1.384(3) . ?
C29 C37 1.399(3) . ?
C30 C57 1.388(3) . ?
C31 C52 1.461(3) . ?
C32 C45 1.389(3) . ?
C32 C37 1.397(3) . ?
C33 C46 1.385(3) . ?
C41 C43 1.383(3) . ?
C41 C62 1.398(3) . ?
C42 C62 1.384(3) . ?
C47 C54 1.386(3) . ?
C49 C56 1.382(4) . ?
C49 C54 1.383(3) . ?
C50 C55 1.382(4) . ?
C50 C57 1.387(4) . ?
C51 C56 1.393(4) . ?
C55 C61 1.392(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
N3 Cu1 N2 78.30(6) . . ?
N3 Cu1 P1 120.22(5) . . ?
N2 Cu1 P1 117.03(5) . . ?
N3 Cu1 P2 109.00(5) . . ?
N2 Cu1 P2 114.03(5) . . ?
P1 Cu1 P2 113.66(2) . . ?
C43 O1 C29 119.54(16) . . ?
C31 N2 N1 105.03(15) . . ?
C31 N2 Cu1 108.92(13) . . ?
N1 N2 Cu1 138.58(12) . . ?
F1 B1 F4 109.1(2) . . ?
F1 B1 F3 108.7(2) . . ?
F4 B1 F3 109.8(2) . . ?
F1 B1 F2 109.3(2) . . ?
F4 B1 F2 109.81(19) . . ?
F3 B1 F2 110.2(2) . . ?
C16 P2 C10 106.31(9) . . ?
C16 P2 C47 101.35(9) . . ?
C10 P2 C47 103.05(9) . . ?
C16 P2 Cu1 120.05(7) . . ?
C10 P2 Cu1 111.32(7) . . ?
C47 P2 Cu1 113.03(7) . . ?
N2 N1 C53 111.78(16) . . ?
N2 N1 C17 120.45(16) . . ?
C53 N1 C17 127.63(18) . . ?
C8 P1 C22 104.01(10) . . ?
C8 P1 C37 101.76(10) . . ?
C22 P1 C37 103.21(9) . . ?
C8 P1 Cu1 114.83(6) . . ?
C22 P1 Cu1 116.64(7) . . ?
C37 P1 Cu1 114.55(7) . . ?
C18 N3 C52 118.07(17) . . ?
C18 N3 Cu1 128.76(13) . . ?
C52 N3 Cu1 112.31(13) . . ?
C53 C5 C31 104.81(17) . . ?
C28 C8 C20 119.3(2) . . ?
C28 C8 P1 123.83(16) . . ?
C20 C8 P1 116.91(17) . . ?
C19 C10 C43 117.26(17) . . ?
C19 C10 P2 126.69(15) . . ?
C43 C10 P2 115.90(15) . . ?
C20 C11 C46 120.3(2) . . ?
C34 C12 C45 119.8(2) . . ?
C40 C14 C35 119.45(19) . . ?
C21 C15 C40 120.1(2) . . ?
C35 C16 C21 118.96(19) . . ?
C35 C16 P2 117.02(16) . . ?
C21 C16 P2 123.68(15) . . ?
C38 C17 C39 122.2(2) . . ?
C38 C17 N1 119.2(2) . . ?
C39 C17 N1 118.6(2) . . ?
N3 C18 C23 122.11(19) . . ?
N3 C18 C48 116.64(18) . . ?
C23 C18 C48 121.23(19) . . ?
C10 C19 C42 120.89(19) . . ?
C11 C20 C8 120.0(2) . . ?
C15 C21 C16 120.22(19) . . ?
C30 C22 C61 119.7(2) . . ?
C30 C22 P1 119.16(16) . . ?
C61 C22 P1 121.14(17) . . ?
C18 C23 C36 119.2(2) . . ?
C36 C24 C52 118.36(19) . . ?
C38 C25 C58 119.7(2) . . ?
C58 C26 C39 120.5(2) . . ?
C51 C27 C47 120.6(2) . . ?
C8 C28 C33 120.5(2) . . ?
C34 C29 O1 118.3(2) . . ?
C34 C29 C37 122.3(2) . . ?
O1 C29 C37 119.07(18) . . ?
C57 C30 C22 120.0(2) . . ?
N2 C31 C5 111.05(17) . . ?
N2 C31 C52 117.88(17) . . ?
C5 C31 C52 131.07(18) . . ?
C45 C32 C37 121.2(2) . . ?
C46 C33 C28 120.2(2) . . ?
C12 C34 C29 119.7(2) . . ?
C14 C35 C16 121.1(2) . . ?
C24 C36 C23 119.5(2) . . ?
C32 C37 C29 117.07(19) . . ?
C32 C37 P1 123.78(17) . . ?
C29 C37 P1 118.84(16) . . ?
C17 C38 C25 119.1(2) . . ?
C17 C39 C26 118.1(2) . . ?
C14 C40 C15 120.12(19) . . ?
C43 C41 C62 118.3(2) . . ?
C62 C42 C19 120.1(2) . . ?
C41 C43 O1 122.69(18) . . ?
C41 C43 C10 122.92(19) . . ?
O1 C43 C10 114.36(17) . . ?
C32 C45 C12 120.0(2) . . ?
C33 C46 C11 119.6(2) . . ?
C54 C47 C27 118.6(2) . . ?
C54 C47 P2 122.52(17) . . ?
C27 C47 P2 118.92(16) . . ?
C56 C49 C54 120.4(2) . . ?
C55 C50 C57 120.2(2) . . ?
C27 C51 C56 119.7(2) . . ?
N3 C52 C24 122.74(19) . . ?
N3 C52 C31 115.48(17) . . ?
C24 C52 C31 121.76(18) . . ?
N1 C53 C5 107.32(18) . . ?
C49 C54 C47 120.9(2) . . ?
C50 C55 C61 120.3(2) . . ?
C49 C56 C51 119.7(2) . . ?
C50 C57 C30 120.1(2) . . ?
C26 C58 C25 120.4(2) . . ?
C55 C61 C22 119.6(2) . . ?
C42 C62 C41 120.59(19) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        71.21
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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 1047203'
_audit_update_record             
;
2015-02-04 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H43 B Cu F4 N3 O P2'
_chemical_formula_sum            'C52 H43 B Cu F4 N3 O P2'
_chemical_formula_weight         938.18

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   Cc
_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'

_cell_length_a                   24.905(5)
_cell_length_b                   15.045(3)
_cell_length_c                   15.151(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.405(3)
_cell_angle_gamma                90.00
_cell_volume                     4509.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7615
_cell_measurement_theta_min      2.6888
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8514
_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 Monochromator'
_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            21594
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         27.47
_reflns_number_total             10134
_reflns_number_gt                9445
_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)+(0.0810P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         10134
_refine_ls_number_parameters     577
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_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 0.444858(14) 0.239810(19) 0.420548(19) 0.02349(8) Uani 1 1 d . . .
P1 P 0.45035(3) 0.35725(4) 0.51913(5) 0.02138(13) Uani 1 1 d . . .
O1 O 0.37121(9) 0.42289(12) 0.28183(14) 0.0249(4) Uani 1 1 d . . .
N2 N 0.48357(11) 0.11524(15) 0.50970(17) 0.0278(4) Uani 1 1 d . . .
F1 F 0.6451(2) 0.15929(19) 1.1994(2) 0.1028(12) Uani 1 1 d . . .
B1 B 0.6505(2) 0.2185(3) 1.1390(3) 0.0483(9) Uani 1 1 d . . .
P2 P 0.34228(3) 0.23332(4) 0.24923(5) 0.02081(13) Uani 1 1 d . . .
C2 C 0.34119(14) 0.24929(17) 0.1286(2) 0.0246(5) Uani 1 1 d . . .
N1 N 0.47620(12) 0.05197(15) 0.56693(19) 0.0324(5) Uani 1 1 d . . .
F2 F 0.7111(2) 0.2133(5) 1.1633(4) 0.190(3) Uani 1 1 d . . .
C3 C 0.37962(13) 0.36381(18) 0.5260(2) 0.0234(5) Uani 1 1 d . . .
N3 N 0.51953(11) 0.21183(17) 0.40215(18) 0.0299(5) Uani 1 1 d . . .
F3 F 0.5972(2) 0.2131(3) 1.0320(2) 0.1290(18) Uani 1 1 d . . .
C4 C 0.52568(13) 0.36006(17) 0.6640(2) 0.0249(5) Uani 1 1 d . . .
F4 F 0.64922(15) 0.29952(18) 1.1830(3) 0.0980(11) Uani 1 1 d . . .
C5 C 0.51499(18) 0.3578(2) 0.3279(3) 0.0438(8) Uani 1 1 d . . .
H5A H 0.4868 0.3686 0.3501 0.066 Uiso 1 1 calc R . .
H5B H 0.4894 0.3673 0.2494 0.066 Uiso 1 1 calc R . .
H5C H 0.5529 0.3976 0.3669 0.066 Uiso 1 1 calc R . .
C9 C 0.41063(12) 0.48958(17) 0.3592(2) 0.0241(5) Uani 1 1 d . . .
C10 C 0.28511(12) 0.32026(17) 0.23227(18) 0.0229(5) Uani 1 1 d . . .
C12 C 0.35472(14) 0.28506(19) 0.5357(2) 0.0313(6) Uani 1 1 d . . .
H12A H 0.3744 0.2314 0.5391 0.038 Uiso 1 1 calc R . .
C13 C 0.29002(12) 0.13326(17) 0.2078(2) 0.0250(5) Uani 1 1 d . . .
C14 C 0.34874(14) 0.44281(19) 0.5189(2) 0.0296(5) Uani 1 1 d . . .
H14A H 0.3649 0.4962 0.5124 0.036 Uiso 1 1 calc R . .
C15 C 0.29341(15) 0.4434(2) 0.5213(3) 0.0377(6) Uani 1 1 d . . .
H15A H 0.2728 0.4968 0.5159 0.045 Uiso 1 1 calc R . .
C16 C 0.23376(14) 0.11859(19) 0.0981(2) 0.0354(6) Uani 1 1 d . . .
H16A H 0.2236 0.1582 0.0427 0.042 Uiso 1 1 calc R . .
C17 C 0.52087(13) 0.07590(19) 0.4841(2) 0.0323(6) Uani 1 1 d . . .
C18 C 0.54154(13) 0.1269(2) 0.4274(2) 0.0342(6) Uani 1 1 d . . .
C19 C 0.20501(13) 0.4565(2) 0.2210(2) 0.0319(6) Uani 1 1 d . . .
H19A H 0.1781 0.5017 0.2171 0.038 Uiso 1 1 calc R . .
C20 C 0.22194(13) 0.30199(18) 0.2063(2) 0.0269(5) Uani 1 1 d . . .
H20A H 0.2062 0.2438 0.1922 0.032 Uiso 1 1 calc R . .
C21 C 0.29516(15) 0.3063(2) 0.0417(2) 0.0326(6) Uani 1 1 d . . .
H21A H 0.2658 0.3401 0.0465 0.039 Uiso 1 1 calc R . .
C22 C 0.18255(13) 0.3699(2) 0.2013(2) 0.0304(6) Uani 1 1 d . . .
H22A H 0.1408 0.3569 0.1846 0.036 Uiso 1 1 calc R . .
C24 C 0.64359(15) 0.3617(2) 0.8824(2) 0.0375(7) Uani 1 1 d . . .
H24A H 0.6829 0.3612 0.9553 0.045 Uiso 1 1 calc R . .
C25 C 0.26470(16) -0.0028(2) 0.2609(3) 0.0407(7) Uani 1 1 d . . .
H25A H 0.2756 -0.0437 0.3154 0.049 Uiso 1 1 calc R . .
C26 C 0.26751(13) 0.47700(18) 0.2467(2) 0.0280(5) Uani 1 1 d . . .
H26A H 0.2823 0.5356 0.2584 0.034 Uiso 1 1 calc R . .
C27 C 0.49145(14) 0.11430(18) 0.7287(2) 0.0317(6) Uani 1 1 d . . .
C28 C 0.26967(14) 0.3642(2) 0.5318(2) 0.0355(6) Uani 1 1 d . . .
H28A H 0.2328 0.3642 0.5330 0.043 Uiso 1 1 calc R . .
C29 C 0.38481(15) 0.0427(2) 0.5840(3) 0.0397(7) Uani 1 1 d . . .
H29A H 0.3585 0.0125 0.5167 0.048 Uiso 1 1 calc R . .
C30 C 0.30772(12) 0.40788(17) 0.25462(19) 0.0231(5) Uani 1 1 d . . .
C31 C 0.64735(14) 0.3537(2) 0.7960(3) 0.0380(7) Uani 1 1 d . . .
H31A H 0.6893 0.3494 0.8106 0.046 Uiso 1 1 calc R . .
C32 C 0.45205(12) 0.46870(17) 0.4726(2) 0.0245(5) Uani 1 1 d . . .
C33 C 0.30073(15) 0.2851(2) 0.5405(3) 0.0389(7) Uani 1 1 d . . .
H33A H 0.2855 0.2319 0.5496 0.047 Uiso 1 1 calc R . .
C34 C 0.41086(15) 0.57350(19) 0.3219(2) 0.0310(6) Uani 1 1 d . . .
H34A H 0.3835 0.5856 0.2462 0.037 Uiso 1 1 calc R . .
C35 C 0.58260(17) 0.2302(3) 0.3309(3) 0.0497(9) Uani 1 1 d . . .
H35A H 0.5963 0.2668 0.2983 0.060 Uiso 1 1 calc R . .
C36 C 0.52244(14) 0.36996(19) 0.7527(2) 0.0294(5) Uani 1 1 d . . .
H36A H 0.4808 0.3762 0.7388 0.035 Uiso 1 1 calc R . .
C37 C 0.49308(14) 0.53724(19) 0.5469(2) 0.0308(6) Uani 1 1 d . . .
H37A H 0.5208 0.5257 0.6228 0.037 Uiso 1 1 calc R . .
C38 C 0.58155(14) 0.3704(2) 0.8614(2) 0.0340(6) Uani 1 1 d . . .
H38A H 0.5793 0.3766 0.9201 0.041 Uiso 1 1 calc R . .
C39 C 0.45190(16) 0.63923(18) 0.3977(3) 0.0357(6) Uani 1 1 d . . .
H39A H 0.4518 0.6959 0.3732 0.043 Uiso 1 1 calc R . .
C40 C 0.39975(17) 0.1048(2) 0.7437(3) 0.0444(7) Uani 1 1 d . . .
H40A H 0.3825 0.1177 0.7822 0.053 Uiso 1 1 calc R . .
C41 C 0.20834(16) -0.0159(2) 0.1522(3) 0.0423(7) Uani 1 1 d . . .
H41A H 0.1811 -0.0655 0.1337 0.051 Uiso 1 1 calc R . .
C42 C 0.58870(14) 0.3518(2) 0.6868(2) 0.0321(6) Uani 1 1 d . . .
H42A H 0.5916 0.3451 0.6288 0.039 Uiso 1 1 calc R . .
C43 C 0.29299(16) 0.3128(2) -0.0524(2) 0.0382(7) Uani 1 1 d . . .
H43A H 0.2628 0.3517 -0.1095 0.046 Uiso 1 1 calc R . .
C44 C 0.30534(15) 0.07214(19) 0.2886(2) 0.0336(6) Uani 1 1 d . . .
H44A H 0.3430 0.0811 0.3618 0.040 Uiso 1 1 calc R . .
C45 C 0.53987(15) 0.2635(2) 0.3550(3) 0.0378(7) Uani 1 1 d . . .
C46 C 0.38119(17) 0.2048(2) 0.0245(3) 0.0424(7) Uani 1 1 d . . .
H46A H 0.4099 0.1701 0.0189 0.051 Uiso 1 1 calc R . .
C47 C 0.33629(18) 0.2608(2) -0.0602(3) 0.0409(7) Uani 1 1 d . . .
H47A H 0.3346 0.2643 -0.1231 0.049 Uiso 1 1 calc R . .
C48 C 0.56356(15) 0.1382(2) 0.7778(3) 0.0382(7) Uani 1 1 d . . .
H48A H 0.5727 0.1215 0.7270 0.057 Uiso 1 1 calc R . .
H48B H 0.5939 0.1071 0.8468 0.057 Uiso 1 1 calc R . .
H48C H 0.5699 0.2011 0.7908 0.057 Uiso 1 1 calc R . .
C49 C 0.49332(15) 0.6200(2) 0.5109(2) 0.0363(6) Uani 1 1 d . . .
H49A H 0.5212 0.6639 0.5621 0.044 Uiso 1 1 calc R . .
C52 C 0.38428(15) 0.1993(2) 0.1191(2) 0.0339(6) Uani 1 1 d . . .
H52A H 0.4156 0.1617 0.1768 0.041 Uiso 1 1 calc R . .
C53 C 0.53767(15) -0.0124(2) 0.5252(3) 0.0421(8) Uani 1 1 d . . .
H53A H 0.5628 -0.0534 0.5182 0.051 Uiso 1 1 calc R . .
C54 C 0.60376(16) 0.1438(3) 0.3557(3) 0.0546(10) Uani 1 1 d . . .
H54A H 0.6313 0.1209 0.3390 0.066 Uiso 1 1 calc R . .
C55 C 0.19266(15) 0.0442(2) 0.0714(3) 0.0397(7) Uani 1 1 d . . .
H55A H 0.1545 0.0355 -0.0015 0.048 Uiso 1 1 calc R . .
C57 C 0.44943(14) 0.07223(18) 0.6263(2) 0.0317(6) Uani 1 1 d . . .
C58 C 0.46510(17) 0.1314(2) 0.7863(3) 0.0388(7) Uani 1 1 d . . .
H58A H 0.4915 0.1610 0.8541 0.047 Uiso 1 1 calc R . .
C59 C 0.50887(15) -0.0238(2) 0.5772(3) 0.0400(7) Uani 1 1 d . . .
H59A H 0.5112 -0.0751 0.6137 0.048 Uiso 1 1 calc R . .
C60 C 0.36054(16) 0.0589(2) 0.6437(3) 0.0439(7) Uani 1 1 d . . .
H60A H 0.3177 0.0391 0.6168 0.053 Uiso 1 1 calc R . .
C61 C 0.58400(16) 0.0908(3) 0.4058(3) 0.0471(8) Uani 1 1 d . . .
H61A H 0.5987 0.0322 0.4248 0.057 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 2.084(2) . ?
Cu1 N2 2.164(2) . ?
Cu1 P1 2.2636(7) . ?
Cu1 P2 2.2842(7) . ?
P1 C4 1.827(3) . ?
P1 C32 1.830(3) . ?
P1 C3 1.830(3) . ?
O1 C30 1.389(3) . ?
O1 C9 1.395(3) . ?
N2 C17 1.342(4) . ?
N2 N1 1.373(3) . ?
F1 B1 1.341(5) . ?
B1 F2 1.321(6) . ?
B1 F3 1.335(5) . ?
B1 F4 1.399(5) . ?
P2 C2 1.828(3) . ?
P2 C10 1.833(3) . ?
P2 C13 1.833(3) . ?
C2 C52 1.387(4) . ?
C2 C21 1.396(4) . ?
N1 C59 1.353(4) . ?
N1 C57 1.440(4) . ?
C3 C14 1.384(4) . ?
C3 C12 1.386(4) . ?
N3 C45 1.346(4) . ?
N3 C18 1.350(4) . ?
C4 C42 1.393(4) . ?
C4 C36 1.401(4) . ?
C5 C45 1.501(5) . ?
C9 C34 1.385(4) . ?
C9 C32 1.400(3) . ?
C10 C30 1.392(4) . ?
C10 C20 1.398(4) . ?
C12 C33 1.390(4) . ?
C13 C44 1.386(4) . ?
C13 C16 1.394(4) . ?
C14 C15 1.401(4) . ?
C15 C28 1.382(5) . ?
C16 C55 1.400(4) . ?
C17 C53 1.418(4) . ?
C17 C18 1.460(5) . ?
C18 C61 1.393(4) . ?
C19 C22 1.377(4) . ?
C19 C26 1.390(4) . ?
C20 C22 1.387(4) . ?
C21 C43 1.397(4) . ?
C24 C31 1.373(5) . ?
C24 C38 1.381(4) . ?
C25 C41 1.383(5) . ?
C25 C44 1.398(4) . ?
C26 C30 1.398(4) . ?
C27 C57 1.390(4) . ?
C27 C58 1.398(4) . ?
C27 C48 1.511(4) . ?
C28 C33 1.382(5) . ?
C29 C60 1.381(5) . ?
C29 C57 1.395(4) . ?
C31 C42 1.392(4) . ?
C32 C37 1.406(4) . ?
C34 C39 1.384(4) . ?
C35 C54 1.367(6) . ?
C35 C45 1.410(4) . ?
C36 C38 1.391(4) . ?
C37 C49 1.361(4) . ?
C39 C49 1.393(4) . ?
C40 C60 1.388(5) . ?
C40 C58 1.396(5) . ?
C41 C55 1.375(5) . ?
C43 C47 1.394(5) . ?
C46 C47 1.365(5) . ?
C46 C52 1.390(4) . ?
C53 C59 1.360(5) . ?
C54 C61 1.382(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
N3 Cu1 N2 79.23(10) . . ?
N3 Cu1 P1 123.02(7) . . ?
N2 Cu1 P1 116.02(6) . . ?
N3 Cu1 P2 108.20(6) . . ?
N2 Cu1 P2 116.03(6) . . ?
P1 Cu1 P2 111.14(3) . . ?
C4 P1 C32 101.23(12) . . ?
C4 P1 C3 104.59(12) . . ?
C32 P1 C3 102.78(12) . . ?
C4 P1 Cu1 114.66(8) . . ?
C32 P1 Cu1 117.86(8) . . ?
C3 P1 Cu1 113.92(8) . . ?
C30 O1 C9 117.35(19) . . ?
C17 N2 N1 105.0(2) . . ?
C17 N2 Cu1 109.03(19) . . ?
N1 N2 Cu1 144.56(18) . . ?
F2 B1 F3 117.3(5) . . ?
F2 B1 F1 110.0(5) . . ?
F3 B1 F1 110.5(4) . . ?
F2 B1 F4 105.8(4) . . ?
F3 B1 F4 109.7(4) . . ?
F1 B1 F4 102.3(4) . . ?
C2 P2 C10 103.16(12) . . ?
C2 P2 C13 100.89(12) . . ?
C10 P2 C13 102.04(11) . . ?
C2 P2 Cu1 117.24(9) . . ?
C10 P2 Cu1 111.48(8) . . ?
C13 P2 Cu1 119.71(8) . . ?
C52 C2 C21 118.6(3) . . ?
C52 C2 P2 119.3(2) . . ?
C21 C2 P2 121.9(2) . . ?
C59 N1 N2 110.8(3) . . ?
C59 N1 C57 125.5(3) . . ?
N2 N1 C57 122.5(2) . . ?
C14 C3 C12 118.6(3) . . ?
C14 C3 P1 123.4(2) . . ?
C12 C3 P1 117.9(2) . . ?
C45 N3 C18 118.6(3) . . ?
C45 N3 Cu1 127.5(2) . . ?
C18 N3 Cu1 113.2(2) . . ?
C42 C4 C36 119.0(2) . . ?
C42 C4 P1 118.43(19) . . ?
C36 C4 P1 122.6(2) . . ?
C34 C9 O1 119.2(2) . . ?
C34 C9 C32 121.5(2) . . ?
O1 C9 C32 119.2(2) . . ?
C30 C10 C20 118.3(2) . . ?
C30 C10 P2 118.47(18) . . ?
C20 C10 P2 123.0(2) . . ?
C3 C12 C33 121.0(3) . . ?
C44 C13 C16 119.1(2) . . ?
C44 C13 P2 118.99(19) . . ?
C16 C13 P2 121.9(2) . . ?
C3 C14 C15 120.8(3) . . ?
C28 C15 C14 119.6(3) . . ?
C13 C16 C55 120.0(3) . . ?
N2 C17 C53 111.0(3) . . ?
N2 C17 C18 119.4(3) . . ?
C53 C17 C18 129.5(3) . . ?
N3 C18 C61 122.5(3) . . ?
N3 C18 C17 115.9(2) . . ?
C61 C18 C17 121.5(3) . . ?
C22 C19 C26 120.6(3) . . ?
C22 C20 C10 120.6(3) . . ?
C2 C21 C43 120.4(3) . . ?
C19 C22 C20 120.3(2) . . ?
C31 C24 C38 120.2(3) . . ?
C41 C25 C44 119.9(3) . . ?
C19 C26 C30 118.8(2) . . ?
C57 C27 C58 117.4(3) . . ?
C57 C27 C48 121.4(3) . . ?
C58 C27 C48 121.1(3) . . ?
C33 C28 C15 120.0(3) . . ?
C60 C29 C57 119.0(3) . . ?
O1 C30 C10 116.5(2) . . ?
O1 C30 C26 122.1(2) . . ?
C10 C30 C26 121.4(2) . . ?
C24 C31 C42 120.4(3) . . ?
C9 C32 C37 117.0(2) . . ?
C9 C32 P1 120.41(19) . . ?
C37 C32 P1 122.6(2) . . ?
C28 C33 C12 119.9(3) . . ?
C39 C34 C9 119.8(3) . . ?
C54 C35 C45 119.4(4) . . ?
C38 C36 C4 120.0(2) . . ?
C49 C37 C32 121.9(3) . . ?
C24 C38 C36 120.2(3) . . ?
C34 C39 C49 119.7(3) . . ?
C60 C40 C58 119.8(3) . . ?
C55 C41 C25 120.0(3) . . ?
C31 C42 C4 120.3(3) . . ?
C47 C43 C21 119.6(3) . . ?
C13 C44 C25 120.6(3) . . ?
N3 C45 C35 121.3(3) . . ?
N3 C45 C5 117.7(3) . . ?
C35 C45 C5 121.0(3) . . ?
C47 C46 C52 120.5(3) . . ?
C46 C47 C43 120.0(3) . . ?
C37 C49 C39 120.2(3) . . ?
C2 C52 C46 120.8(3) . . ?
C59 C53 C17 104.7(3) . . ?
C35 C54 C61 119.6(3) . . ?
C41 C55 C16 120.4(3) . . ?
C27 C57 C29 122.3(3) . . ?
C27 C57 N1 118.3(2) . . ?
C29 C57 N1 119.2(3) . . ?
C40 C58 C27 121.0(3) . . ?
N1 C59 C53 108.6(3) . . ?
C29 C60 C40 120.3(3) . . ?
C54 C61 C18 118.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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 1047204'
_audit_update_record             
;
2015-02-04 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H43 B Cu F4 N3 O P2'
_chemical_formula_sum            'C52 H43 B Cu F4 N3 O P2'
_chemical_formula_weight         938.18

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   Cc
_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'

_cell_length_a                   24.814(9)
_cell_length_b                   15.188(5)
_cell_length_c                   15.388(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.114(6)
_cell_angle_gamma                90.00
_cell_volume                     4563(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8113
_cell_measurement_theta_min      2.6823
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9183
_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 Monochromator'
_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            21614
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9069
_reflns_number_gt                7703
_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)+(0.0910P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.024(10)
_refine_ls_number_reflns         9069
_refine_ls_number_parameters     577
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.930
_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 0.40937(2) 0.74432(2) 0.71222(3) 0.02436(11) Uani 1 1 d . . .
O1 O 0.48537(12) 0.92615(15) 0.73202(18) 0.0260(5) Uani 1 1 d . . .
P1 P 0.40538(4) 0.85543(5) 0.80547(7) 0.02150(17) Uani 1 1 d . . .
N2 N 0.36773(15) 0.6201(2) 0.7078(3) 0.0300(7) Uani 1 1 d . . .
P2 P 0.51575(4) 0.73915(5) 0.75541(7) 0.02198(18) Uani 1 1 d . . .
C2 C 0.47785(17) 0.8603(2) 0.9533(3) 0.0246(7) Uani 1 1 d . . .
N1 N 0.37254(16) 0.55584(19) 0.7741(3) 0.0334(7) Uani 1 1 d . . .
N3 N 0.33642(16) 0.7237(2) 0.5407(3) 0.0315(7) Uani 1 1 d . . .
C5 C 0.51801(19) 0.7559(2) 0.6402(3) 0.0265(7) Uani 1 1 d . . .
C6 C 0.35775(19) 1.0319(2) 0.7464(3) 0.0301(8) Uani 1 1 d . . .
H6A H 0.3294 1.0183 0.7647 0.036 Uiso 1 1 calc R . .
C7 C 0.3625(2) 0.6296(2) 0.9039(4) 0.0358(9) Uani 1 1 d . . .
H7A H 0.3225 0.6568 0.8454 0.043 Uiso 1 1 calc R . .
C8 C 0.56844(18) 0.6401(2) 0.8225(3) 0.0299(8) Uani 1 1 d . . .
C9 C 0.31516(19) 0.6389(3) 0.5144(3) 0.0376(9) Uani 1 1 d . . .
C10 C 0.33155(17) 0.8536(2) 0.8045(3) 0.0245(7) Uani 1 1 d . . .
C11 C 0.44395(17) 0.9903(2) 0.7297(3) 0.0269(7) Uani 1 1 d . . .
C13 C 0.33564(18) 0.8738(2) 0.8972(3) 0.0274(7) Uani 1 1 d . . .
H13A H 0.3773 0.8908 0.9626 0.033 Uiso 1 1 calc R . .
C14 C 0.50742(18) 0.9384(2) 1.0103(3) 0.0303(7) Uani 1 1 d . . .
H14A H 0.4915 0.9919 0.9731 0.036 Uiso 1 1 calc R . .
C15 C 0.2109(2) 0.8220(3) 0.7030(3) 0.0444(11) Uani 1 1 d . . .
H15A H 0.1692 0.8042 0.6381 0.053 Uiso 1 1 calc R . .
C16 C 0.50204(19) 0.7810(3) 1.0096(3) 0.0315(8) Uani 1 1 d . . .
H16A H 0.4832 0.7284 0.9713 0.038 Uiso 1 1 calc R . .
C19 C 0.27787(18) 0.8687(3) 0.8920(3) 0.0320(8) Uani 1 1 d . . .
H19A H 0.2809 0.8828 0.9537 0.038 Uiso 1 1 calc R . .
C20 C 0.58490(19) 0.8573(3) 1.1802(3) 0.0395(9) Uani 1 1 d . . .
H20A H 0.6210 0.8564 1.2556 0.047 Uiso 1 1 calc R . .
C21 C 0.57322(16) 0.8239(2) 0.8543(2) 0.0218(6) Uani 1 1 d . . .
C22 C 0.40260(17) 0.9674(2) 0.7583(3) 0.0246(7) Uani 1 1 d . . .
C23 C 0.4460(2) 0.6040(3) 1.0996(3) 0.0402(9) Uani 1 1 d . . .
C24 C 0.65303(19) 0.9600(3) 1.0034(3) 0.0351(9) Uani 1 1 d . . .
H24A H 0.6801 1.0048 1.0532 0.042 Uiso 1 1 calc R . .
C25 C 0.4739(3) 0.6233(4) 1.2171(4) 0.0601(14) Uani 1 1 d . . .
H25A H 0.5146 0.5892 1.2672 0.090 Uiso 1 1 calc R . .
H25B H 0.4401 0.6083 1.2264 0.090 Uiso 1 1 calc R . .
H25C H 0.4847 0.6848 1.2323 0.090 Uiso 1 1 calc R . .
C26 C 0.39843(19) 0.5726(2) 0.8844(3) 0.0328(8) Uani 1 1 d . . .
C27 C 0.3981(2) 1.1362(2) 0.6818(3) 0.0340(8) Uani 1 1 d . . .
H27A H 0.3972 1.1926 0.6575 0.041 Uiso 1 1 calc R . .
C28 C 0.58872(18) 0.9804(2) 0.9034(3) 0.0296(7) Uani 1 1 d . . .
H28A H 0.5729 1.0382 0.8857 0.035 Uiso 1 1 calc R . .
C29 C 0.67639(19) 0.8741(3) 1.0285(3) 0.0323(8) Uani 1 1 d . . .
H29A H 0.7183 0.8612 1.0959 0.039 Uiso 1 1 calc R . .
C30 C 0.44188(19) 1.0740(2) 0.6917(3) 0.0309(8) Uani 1 1 d . . .
H30A H 0.4700 1.0881 0.6729 0.037 Uiso 1 1 calc R . .
C31 C 0.5541(2) 0.7796(3) 1.1228(3) 0.0374(9) Uani 1 1 d . . .
H31A H 0.5685 0.7262 1.1604 0.045 Uiso 1 1 calc R . .
C32 C 0.63784(17) 0.8074(2) 0.9539(3) 0.0279(7) Uani 1 1 d . . .
H32A H 0.6552 0.7504 0.9702 0.033 Uiso 1 1 calc R . .
C33 C 0.4747(2) 0.7197(3) 0.4562(4) 0.0439(10) Uani 1 1 d . . .
H33A H 0.4428 0.6899 0.3906 0.053 Uiso 1 1 calc R . .
C34 C 0.3552(2) 1.1150(3) 0.7080(3) 0.0363(9) Uani 1 1 d . . .
H34A H 0.3249 1.1567 0.6997 0.044 Uiso 1 1 calc R . .
C35 C 0.5610(2) 0.9369(3) 1.1232(3) 0.0398(9) Uani 1 1 d . . .
H35A H 0.5810 0.9894 1.1609 0.048 Uiso 1 1 calc R . .
C36 C 0.3876(2) 0.6447(3) 1.0115(4) 0.0393(9) Uani 1 1 d . . .
H36A H 0.3643 0.6834 1.0248 0.047 Uiso 1 1 calc R . .
C37 C 0.4737(2) 0.7094(3) 0.5442(3) 0.0351(8) Uani 1 1 d . . .
H37A H 0.4426 0.6705 0.5384 0.042 Uiso 1 1 calc R . .
C38 C 0.54984(17) 0.9120(2) 0.8323(3) 0.0248(7) Uani 1 1 d . . .
C39 C 0.5657(2) 0.8116(3) 0.6477(3) 0.0350(8) Uani 1 1 d . . .
H39A H 0.5964 0.8436 0.7120 0.042 Uiso 1 1 calc R . .
C40 C 0.33445(19) 0.5830(3) 0.6079(3) 0.0353(9) Uani 1 1 d . . .
C41 C 0.4561(2) 0.5299(3) 0.9708(4) 0.0427(10) Uani 1 1 d . . .
H41A H 0.4792 0.4908 0.9577 0.051 Uiso 1 1 calc R . .
C42 C 0.26807(19) 0.8280(3) 0.7071(3) 0.0357(9) Uani 1 1 d . . .
H42A H 0.2643 0.8149 0.6446 0.043 Uiso 1 1 calc R . .
C43 C 0.6164(2) 0.6133(3) 0.8093(4) 0.0418(10) Uani 1 1 d . . .
H43A H 0.6206 0.6442 0.7615 0.050 Uiso 1 1 calc R . .
C45 C 0.3412(2) 0.8728(3) 0.4891(4) 0.0468(11) Uani 1 1 d . . .
H45A H 0.3672 0.8792 0.5675 0.070 Uiso 1 1 calc R . .
H45B H 0.3021 0.9111 0.4521 0.070 Uiso 1 1 calc R . .
H45C H 0.3694 0.8880 0.4682 0.070 Uiso 1 1 calc R . .
C46 C 0.21557(19) 0.8425(3) 0.7950(3) 0.0367(9) Uani 1 1 d . . .
H46A H 0.1770 0.8387 0.7919 0.044 Uiso 1 1 calc R . .
C47 C 0.5632(2) 0.5951(3) 0.8947(4) 0.0432(10) Uani 1 1 d . . .
H47A H 0.5313 0.6126 0.9044 0.052 Uiso 1 1 calc R . .
C48 C 0.2772(2) 0.7507(4) 0.3484(4) 0.0517(13) Uani 1 1 d . . .
H48A H 0.2622 0.7905 0.2916 0.062 Uiso 1 1 calc R . .
C49 C 0.3184(2) 0.4943(3) 0.6097(4) 0.0435(11) Uani 1 1 d . . .
H49A H 0.2957 0.4544 0.5514 0.052 Uiso 1 1 calc R . .
C50 C 0.5219(2) 0.7733(3) 0.4636(4) 0.0437(10) Uani 1 1 d . . .
H50A H 0.5231 0.7782 0.4046 0.052 Uiso 1 1 calc R . .
C51 C 0.3177(2) 0.7791(3) 0.4568(3) 0.0407(10) Uani 1 1 d . . .
C54 C 0.3436(2) 0.4801(3) 0.7165(4) 0.0402(10) Uani 1 1 d . . .
H54A H 0.3412 0.4274 0.7448 0.048 Uiso 1 1 calc R . .
C55 C 0.5673(2) 0.8193(3) 0.5590(4) 0.0462(10) Uani 1 1 d . . .
H55A H 0.5994 0.8559 0.5647 0.055 Uiso 1 1 calc R . .
C71 C 0.4797(2) 0.5458(3) 1.0784(4) 0.0451(10) Uani 1 1 d . . .
H71A H 0.5188 0.5170 1.1369 0.054 Uiso 1 1 calc R . .
C67 C 0.6531(2) 0.4961(3) 0.9400(5) 0.0620(16) Uani 1 1 d . . .
H67A H 0.6816 0.4484 0.9796 0.074 Uiso 1 1 calc R . .
C68 C 0.6064(3) 0.5219(3) 0.9542(5) 0.0574(14) Uani 1 1 d . . .
H68A H 0.6029 0.4915 1.0030 0.069 Uiso 1 1 calc R . .
C70 C 0.2593(2) 0.6627(4) 0.3246(4) 0.0595(15) Uani 1 1 d . . .
H70A H 0.2348 0.6423 0.2525 0.071 Uiso 1 1 calc R . .
C69 C 0.2782(2) 0.6048(4) 0.4096(4) 0.0548(13) Uani 1 1 d . . .
H69A H 0.2663 0.5456 0.3959 0.066 Uiso 1 1 calc R . .
C66 C 0.6584(2) 0.5409(3) 0.8663(5) 0.0541(13) Uani 1 1 d . . .
H66A H 0.6896 0.5225 0.8554 0.065 Uiso 1 1 calc R . .
B1 B 0.7095(4) 1.2158(5) 1.0171(5) 0.0628(18) Uani 1 1 d . . .
F4 F 0.7032(2) 1.2968(2) 1.0150(7) 0.185(4) Uani 1 1 d . . .
F3 F 0.7382(4) 1.1834(5) 0.9703(7) 0.208(4) Uani 1 1 d . . .
F2 F 0.6676(6) 1.1657(5) 0.9971(12) 0.317(8) Uani 1 1 d . . .
F1 F 0.7572(8) 1.1878(5) 1.1114(6) 0.402(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 N3 2.108(3) . ?
Cu1 N2 2.132(3) . ?
Cu1 P1 2.2565(11) . ?
Cu1 P2 2.2912(13) . ?
O1 C38 1.393(4) . ?
O1 C11 1.401(4) . ?
P1 C10 1.823(4) . ?
P1 C22 1.833(4) . ?
P1 C2 1.834(4) . ?
N2 C40 1.340(5) . ?
N2 N1 1.363(4) . ?
P2 C21 1.824(3) . ?
P2 C5 1.825(4) . ?
P2 C8 1.836(4) . ?
C2 C14 1.385(5) . ?
C2 C16 1.386(5) . ?
N1 C54 1.356(5) . ?
N1 C26 1.420(5) . ?
N3 C9 1.356(5) . ?
N3 C51 1.359(6) . ?
C5 C37 1.373(5) . ?
C5 C39 1.402(5) . ?
C6 C34 1.377(5) . ?
C6 C22 1.408(5) . ?
C7 C36 1.382(6) . ?
C7 C26 1.401(6) . ?
C8 C47 1.379(6) . ?
C8 C43 1.387(6) . ?
C9 C69 1.372(6) . ?
C9 C40 1.473(6) . ?
C10 C13 1.400(5) . ?
C10 C42 1.402(5) . ?
C11 C22 1.387(5) . ?
C11 C30 1.387(5) . ?
C13 C19 1.388(5) . ?
C14 C35 1.391(5) . ?
C15 C46 1.383(6) . ?
C15 C42 1.383(6) . ?
C16 C31 1.388(6) . ?
C19 C46 1.389(5) . ?
C20 C31 1.388(6) . ?
C20 C35 1.392(6) . ?
C21 C32 1.396(5) . ?
C21 C38 1.415(5) . ?
C23 C36 1.377(6) . ?
C23 C71 1.388(7) . ?
C23 C25 1.513(7) . ?
C24 C29 1.382(6) . ?
C24 C28 1.407(5) . ?
C26 C41 1.374(6) . ?
C27 C30 1.375(5) . ?
C27 C34 1.388(6) . ?
C28 C38 1.380(5) . ?
C29 C32 1.380(5) . ?
C33 C50 1.372(7) . ?
C33 C37 1.379(6) . ?
C39 C55 1.393(6) . ?
C40 C49 1.411(6) . ?
C41 C71 1.394(7) . ?
C43 C66 1.391(6) . ?
C45 C51 1.502(7) . ?
C47 C68 1.418(6) . ?
C48 C51 1.383(6) . ?
C48 C70 1.384(7) . ?
C49 C54 1.367(7) . ?
C50 C55 1.367(6) . ?
C67 C68 1.363(8) . ?
C67 C66 1.396(8) . ?
C70 C69 1.395(8) . ?
B1 F2 1.165(8) . ?
B1 F4 1.239(8) . ?
B1 F1 1.253(10) . ?
B1 F3 1.377(10) . ?

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 78.69(13) . . ?
N3 Cu1 P1 124.49(10) . . ?
N2 Cu1 P1 118.14(9) . . ?
N3 Cu1 P2 107.66(10) . . ?
N2 Cu1 P2 115.32(9) . . ?
P1 Cu1 P2 109.64(3) . . ?
C38 O1 C11 117.3(3) . . ?
C10 P1 C22 102.66(16) . . ?
C10 P1 C2 102.80(16) . . ?
C22 P1 C2 102.83(15) . . ?
C10 P1 Cu1 114.95(11) . . ?
C22 P1 Cu1 116.56(12) . . ?
C2 P1 Cu1 115.14(12) . . ?
C40 N2 N1 105.4(3) . . ?
C40 N2 Cu1 110.6(3) . . ?
N1 N2 Cu1 142.5(2) . . ?
C21 P2 C5 103.61(16) . . ?
C21 P2 C8 100.96(16) . . ?
C5 P2 C8 102.80(17) . . ?
C21 P2 Cu1 112.66(11) . . ?
C5 P2 Cu1 115.72(12) . . ?
C8 P2 Cu1 118.98(12) . . ?
C14 C2 C16 119.5(3) . . ?
C14 C2 P1 123.4(3) . . ?
C16 C2 P1 117.1(3) . . ?
C54 N1 N2 110.6(3) . . ?
C54 N1 C26 126.8(4) . . ?
N2 N1 C26 122.2(3) . . ?
C9 N3 C51 117.5(4) . . ?
C9 N3 Cu1 112.9(3) . . ?
C51 N3 Cu1 128.6(3) . . ?
C37 C5 C39 118.3(4) . . ?
C37 C5 P2 119.3(3) . . ?
C39 C5 P2 122.4(3) . . ?
C34 C6 C22 121.1(4) . . ?
C36 C7 C26 118.9(4) . . ?
C47 C8 C43 119.3(4) . . ?
C47 C8 P2 118.1(3) . . ?
C43 C8 P2 122.5(3) . . ?
N3 C9 C69 124.3(5) . . ?
N3 C9 C40 115.1(3) . . ?
C69 C9 C40 120.6(4) . . ?
C13 C10 C42 118.5(3) . . ?
C13 C10 P1 123.2(3) . . ?
C42 C10 P1 118.2(3) . . ?
C22 C11 C30 121.5(3) . . ?
C22 C11 O1 119.5(3) . . ?
C30 C11 O1 118.9(3) . . ?
C19 C13 C10 120.4(3) . . ?
C2 C14 C35 120.1(3) . . ?
C46 C15 C42 120.2(3) . . ?
C2 C16 C31 120.5(4) . . ?
C13 C19 C46 120.2(4) . . ?
C31 C20 C35 119.0(4) . . ?
C32 C21 C38 117.1(3) . . ?
C32 C21 P2 124.5(3) . . ?
C38 C21 P2 118.3(2) . . ?
C11 C22 C6 117.6(3) . . ?
C11 C22 P1 120.3(3) . . ?
C6 C22 P1 122.1(3) . . ?
C36 C23 C71 118.4(4) . . ?
C36 C23 C25 121.1(4) . . ?
C71 C23 C25 120.5(4) . . ?
C29 C24 C28 120.7(3) . . ?
C41 C26 C7 120.4(4) . . ?
C41 C26 N1 120.3(4) . . ?
C7 C26 N1 119.2(3) . . ?
C30 C27 C34 120.2(3) . . ?
C38 C28 C24 117.9(3) . . ?
C32 C29 C24 120.3(3) . . ?
C27 C30 C11 119.8(4) . . ?
C20 C31 C16 120.3(4) . . ?
C29 C32 C21 121.2(3) . . ?
C50 C33 C37 121.2(4) . . ?
C6 C34 C27 119.7(4) . . ?
C14 C35 C20 120.6(4) . . ?
C23 C36 C7 121.8(4) . . ?
C5 C37 C33 120.7(4) . . ?
C28 C38 O1 121.7(3) . . ?
C28 C38 C21 122.7(3) . . ?
O1 C38 C21 115.6(3) . . ?
C55 C39 C5 120.2(4) . . ?
N2 C40 C49 111.1(4) . . ?
N2 C40 C9 118.5(3) . . ?
C49 C40 C9 130.2(4) . . ?
C26 C41 C71 119.3(4) . . ?
C15 C42 C10 120.7(4) . . ?
C8 C43 C66 121.1(5) . . ?
C15 C46 C19 120.0(4) . . ?
C8 C47 C68 120.0(4) . . ?
C51 C48 C70 119.7(5) . . ?
C54 C49 C40 104.4(4) . . ?
C55 C50 C33 119.2(4) . . ?
N3 C51 C48 121.4(5) . . ?
N3 C51 C45 115.9(4) . . ?
C48 C51 C45 122.6(4) . . ?
N1 C54 C49 108.4(4) . . ?
C50 C55 C39 120.4(4) . . ?
C23 C71 C41 121.2(4) . . ?
C68 C67 C66 120.5(4) . . ?
C67 C68 C47 120.0(5) . . ?
C48 C70 C69 119.6(4) . . ?
C9 C69 C70 117.3(5) . . ?
C43 C66 C67 119.1(5) . . ?
F2 B1 F4 124.3(9) . . ?
F2 B1 F1 97.8(11) . . ?
F4 B1 F1 112.4(7) . . ?
F2 B1 F3 107.0(7) . . ?
F4 B1 F3 116.1(6) . . ?
F1 B1 F3 93.4(9) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.075
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1047205'
_audit_update_record             
;
2015-02-04 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H45 B Cu F7 N3 O2 P2'
_chemical_formula_sum            'C54 H45 B Cu F7 N3 O2 P2'
_chemical_formula_weight         1037.22

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           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_hall  '-P 2ab 2ac'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   22.9494(3)
_cell_length_b                   19.5135(2)
_cell_length_c                   21.4611(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9610.78(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11623
_cell_measurement_theta_min      2.9370
_cell_measurement_theta_max      71.1880

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4264
_exptl_absorpt_coefficient_mu    1.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93853
_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         'fine-focus sealed tube'
_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            24177
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         71.11
_reflns_number_total             9095
_reflns_number_gt                8023
_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)+(0.1279P)²+20.5199P] 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         9095
_refine_ls_number_parameters     616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.2111
_refine_ls_wR_factor_gt          0.2023
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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 0.50035(2) 0.23227(3) 0.18483(2) 0.03359(18) Uani 1 1 d . . .
O1 O 0.61379(10) 0.14272(13) 0.18596(10) 0.0333(5) Uani 1 1 d . . .
N2 N 0.41718(14) 0.28186(16) 0.17374(15) 0.0389(7) Uani 1 1 d . . .
F1 F 0.36158(18) 0.36738(19) 0.37852(18) 0.0960(12) Uani 1 1 d . . .
B1 B 0.3180(2) 0.4807(3) -0.0307(2) 0.0501(11) Uani 1 1 d . . .
P2 P 0.48871(4) 0.11729(5) 0.17034(4) 0.0328(2) Uani 1 1 d . . .
N1 N 0.36231(15) 0.28183(19) 0.19751(18) 0.0483(8) Uani 1 1 d . . .
F2 F 0.32534(15) 0.39026(15) 0.2898(2) 0.0886(11) Uani 1 1 d . . .
P1 P 0.56493(4) 0.24969(4) 0.26508(4) 0.0311(2) Uani 1 1 d . . .
N3 N 0.51359(14) 0.29118(16) 0.10117(14) 0.0372(7) Uani 1 1 d . . .
C4 C 0.64555(16) 0.06151(18) 0.26495(16) 0.0354(7) Uani 1 1 d . . .
H4A H 0.6560 0.0296 0.2348 0.043 Uiso 1 1 calc R . .
F4 F 0.41549(13) 0.36290(14) 0.29719(15) 0.0689(8) Uani 1 1 d . . .
C5 C 0.62066(14) 0.12324(17) 0.24769(15) 0.0303(7) Uani 1 1 d . . .
F5 F 0.29216(18) 0.5201(3) 0.0104(3) 0.166(3) Uani 1 1 d . . .
F6 F 0.37560(13) 0.4954(2) -0.03276(17) 0.0957(12) Uani 1 1 d . . .
C7 C 0.60424(15) 0.09229(18) 0.14063(15) 0.0333(7) Uani 1 1 d . . .
F7 F 0.29238(17) 0.48569(16) -0.08851(17) 0.0861(10) Uani 1 1 d . . .
F8 F 0.3092(3) 0.4139(2) -0.01284(19) 0.148(2) Uani 1 1 d . . .
C9 C 0.64108(17) 0.0182(2) 0.06123(16) 0.0421(8) Uani 1 1 d . . .
H9A H 0.6722 -0.0005 0.0393 0.051 Uiso 1 1 calc R . .
C10 C 0.53792(17) 0.0275(2) 0.07907(17) 0.0412(8) Uani 1 1 d . . .
H10A H 0.5002 0.0146 0.0687 0.049 Uiso 1 1 calc R . .
C11 C 0.56287(18) 0.2980(2) 0.06794(16) 0.0432(9) Uani 1 1 d . . .
C12 C 0.58462(18) -0.0006(2) 0.04687(17) 0.0435(9) Uani 1 1 d . . .
H12A H 0.5779 -0.0324 0.0154 0.052 Uiso 1 1 calc R . .
C13 C 0.60277(15) 0.17182(17) 0.29166(16) 0.0318(7) Uani 1 1 d . . .
C14 C 0.45516(16) 0.09632(18) 0.29211(17) 0.0367(7) Uani 1 1 d . . .
H14A H 0.4381 0.1392 0.2875 0.044 Uiso 1 1 calc R . .
C15 C 0.44939(17) 0.0618(2) 0.34784(19) 0.0430(8) Uani 1 1 d . . .
H15A H 0.4271 0.0803 0.3799 0.052 Uiso 1 1 calc R . .
C16 C 0.6389(2) 0.0952(2) 0.37219(17) 0.0454(9) Uani 1 1 d . . .
H16A H 0.6454 0.0861 0.4141 0.055 Uiso 1 1 calc R . .
C17 C 0.54108(16) 0.28646(18) 0.33947(16) 0.0341(7) Uani 1 1 d . . .
C18 C 0.34587(17) 0.2440(2) 0.2516(2) 0.0461(9) Uani 1 1 d . . .
C19 C 0.54681(15) 0.07471(18) 0.12644(16) 0.0344(7) Uani 1 1 d . . .
C20 C 0.41420(18) 0.3200(2) 0.12232(19) 0.0429(8) Uani 1 1 d . . .
C21 C 0.46663(18) 0.32918(19) 0.08463(16) 0.0393(8) Uani 1 1 d . . .
C22 C 0.61317(18) 0.15662(19) 0.35417(16) 0.0407(8) Uani 1 1 d . . .
H22A H 0.6027 0.1883 0.3845 0.049 Uiso 1 1 calc R . .
C23 C 0.65127(16) 0.0652(2) 0.10843(16) 0.0387(8) Uani 1 1 d . . .
H23A H 0.6891 0.0784 0.1184 0.046 Uiso 1 1 calc R . .
C25 C 0.5666(2) 0.3453(2) 0.01932(18) 0.0492(10) Uani 1 1 d . . .
H25A H 0.6016 0.3510 -0.0018 0.059 Uiso 1 1 calc R . .
C26 C 0.5059(2) 0.3356(2) 0.4562(2) 0.0506(10) Uani 1 1 d . . .
H26A H 0.4948 0.3514 0.4954 0.061 Uiso 1 1 calc R . .
C27 C 0.56748(19) 0.3434(2) 0.3662(2) 0.0513(10) Uani 1 1 d . . .
H27A H 0.5974 0.3656 0.3452 0.062 Uiso 1 1 calc R . .
C28 C 0.48607(15) 0.06810(18) 0.24269(17) 0.0348(7) Uani 1 1 d . . .
C29 C 0.62397(16) 0.30753(18) 0.24427(16) 0.0348(7) Uani 1 1 d . . .
C30 C 0.7081(2) 0.4059(2) 0.2175(3) 0.0627(13) Uani 1 1 d . . .
H30A H 0.7368 0.4377 0.2072 0.075 Uiso 1 1 calc R . .
C31 C 0.42092(16) 0.0919(2) 0.1319(2) 0.0472(10) Uani 1 1 d . . .
C32 C 0.3899(2) 0.0336(3) 0.1498(3) 0.0658(14) Uani 1 1 d . . .
H32A H 0.4060 0.0035 0.1787 0.079 Uiso 1 1 calc R . .
C33 C 0.4771(2) -0.0009(2) 0.3558(2) 0.0535(11) Uani 1 1 d . . .
H33A H 0.4742 -0.0240 0.3936 0.064 Uiso 1 1 calc R . .
C34 C 0.3458(2) 0.2743(2) 0.3101(2) 0.0546(11) Uani 1 1 d . . .
C36 C 0.32829(18) 0.1765(2) 0.2439(3) 0.0535(11) Uani 1 1 d . . .
H36A H 0.3280 0.1564 0.2046 0.064 Uiso 1 1 calc R . .
C37 C 0.51265(18) 0.0047(2) 0.2511(2) 0.0476(10) Uani 1 1 d . . .
H37A H 0.5331 -0.0153 0.2184 0.057 Uiso 1 1 calc R . .
C38 C 0.3972(2) 0.1368(3) 0.0891(2) 0.0616(13) Uani 1 1 d . . .
H38A H 0.4172 0.1761 0.0773 0.074 Uiso 1 1 calc R . .
C39 C 0.65470(19) 0.04765(19) 0.32727(18) 0.0416(8) Uani 1 1 d . . .
H39A H 0.6715 0.0063 0.3392 0.050 Uiso 1 1 calc R . .
C40 C 0.4675(2) 0.3752(2) 0.03489(18) 0.0489(10) Uani 1 1 d . . .
H40A H 0.4343 0.3996 0.0238 0.059 Uiso 1 1 calc R . .
C42 C 0.67970(18) 0.3021(2) 0.2694(3) 0.0617(13) Uani 1 1 d . . .
H42A H 0.6891 0.2651 0.2948 0.074 Uiso 1 1 calc R . .
C44 C 0.6529(2) 0.4127(2) 0.1937(2) 0.0529(10) Uani 1 1 d . . .
H44A H 0.6438 0.4499 0.1684 0.063 Uiso 1 1 calc R . .
C47 C 0.5088(2) -0.0286(2) 0.3078(3) 0.0605(13) Uani 1 1 d . . .
H47A H 0.5278 -0.0702 0.3135 0.073 Uiso 1 1 calc R . .
C48 C 0.5497(2) 0.3674(3) 0.4239(2) 0.0631(13) Uani 1 1 d . . .
H48A H 0.5678 0.4057 0.4410 0.076 Uiso 1 1 calc R . .
C49 C 0.5190(2) 0.3836(2) 0.00247(18) 0.0531(11) Uani 1 1 d . . .
H49A H 0.5214 0.4147 -0.0303 0.064 Uiso 1 1 calc R . .
C50 C 0.6104(2) 0.3638(2) 0.2077(2) 0.0495(10) Uani 1 1 d . . .
H50A H 0.5728 0.3691 0.1923 0.059 Uiso 1 1 calc R . .
C51 C 0.4784(2) 0.2799(2) 0.4301(2) 0.0568(11) Uani 1 1 d . . .
H51A H 0.4480 0.2586 0.4513 0.068 Uiso 1 1 calc R . .
C52 C 0.3281(2) 0.2361(3) 0.3613(3) 0.0664(14) Uani 1 1 d . . .
H52A H 0.3280 0.2558 0.4007 0.080 Uiso 1 1 calc R . .
C53 C 0.3110(2) 0.1392(2) 0.2961(3) 0.0671(15) Uani 1 1 d . . .
H53A H 0.2998 0.0937 0.2917 0.080 Uiso 1 1 calc R . .
C54 C 0.7212(2) 0.3520(3) 0.2565(4) 0.085(2) Uani 1 1 d . . .
H54A H 0.7581 0.3490 0.2743 0.102 Uiso 1 1 calc R . .
C55 C 0.3261(2) 0.3186(3) 0.1607(3) 0.0679(14) Uani 1 1 d . . .
H55A H 0.2864 0.3253 0.1674 0.081 Uiso 1 1 calc R . .
C56 C 0.3121(2) 0.0640(5) 0.0823(3) 0.104(3) Uani 1 1 d . . .
H56A H 0.2757 0.0547 0.0654 0.125 Uiso 1 1 calc R . .
C57 C 0.3106(2) 0.1691(3) 0.3539(3) 0.0730(16) Uani 1 1 d . . .
H57A H 0.2984 0.1440 0.3883 0.088 Uiso 1 1 calc R . .
C58 C 0.3357(2) 0.0202(4) 0.1252(3) 0.090(2) Uani 1 1 d . . .
H58A H 0.3152 -0.0185 0.1377 0.108 Uiso 1 1 calc R . .
C59 C 0.3578(2) 0.3444(3) 0.1121(3) 0.0644(13) Uani 1 1 d . . .
H59A H 0.3447 0.3719 0.0796 0.077 Uiso 1 1 calc R . .
C60 C 0.3421(2) 0.1220(4) 0.0638(3) 0.089(2) Uani 1 1 d . . .
H60A H 0.3257 0.1513 0.0345 0.107 Uiso 1 1 calc R . .
C61 C 0.3623(2) 0.3483(3) 0.3183(3) 0.0672(14) Uani 1 1 d . . .
C62 C 0.6133(2) 0.2536(3) 0.0825(2) 0.0565(11) Uani 1 1 d . . .
H62A H 0.6037 0.2241 0.1168 0.085 Uiso 1 1 calc R . .
H62B H 0.6462 0.2815 0.0933 0.085 Uiso 1 1 calc R . .
H62C H 0.6227 0.2262 0.0467 0.085 Uiso 1 1 calc R . .
C65 C 0.4956(2) 0.2553(2) 0.3723(2) 0.0544(11) Uani 1 1 d . . .
H65A H 0.4767 0.2176 0.3551 0.065 Uiso 1 1 calc R . .
C1 C 0.2033(4) 0.6520(4) 0.0512(4) 0.102(2) Uiso 1 1 d . . .
H1A H 0.1803 0.6245 0.0234 0.152 Uiso 1 1 calc R . .
H1B H 0.1786 0.6842 0.0723 0.152 Uiso 1 1 calc R . .
H1C H 0.2220 0.6229 0.0812 0.152 Uiso 1 1 calc R . .
C2 C 0.2456(4) 0.6874(5) 0.0170(5) 0.120(3) Uiso 1 1 d . . .
H2A H 0.2476 0.6795 -0.0257 0.144 Uiso 1 1 calc R . .
O3 O 0.2838(5) 0.7322(7) 0.0421(6) 0.239(5) 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 N3 2.153(3) . ?
Cu1 N2 2.153(3) . ?
Cu1 P2 2.2808(10) . ?
Cu1 P1 2.2976(10) . ?
O1 C5 1.387(4) . ?
O1 C7 1.401(4) . ?
N2 C20 1.332(5) . ?
N2 N1 1.359(5) . ?
F1 C61 1.346(7) . ?
B1 F5 1.311(6) . ?
B1 F6 1.353(6) . ?
B1 F7 1.377(6) . ?
B1 F8 1.374(7) . ?
P2 C28 1.827(4) . ?
P2 C31 1.829(4) . ?
P2 C19 1.832(4) . ?
N1 C55 1.353(6) . ?
N1 C18 1.426(6) . ?
F2 C61 1.328(7) . ?
P1 C29 1.819(4) . ?
P1 C17 1.834(4) . ?
P1 C13 1.841(3) . ?
N3 C11 1.344(5) . ?
N3 C21 1.356(5) . ?
C4 C39 1.381(5) . ?
C4 C5 1.384(5) . ?
C4 H4A 0.9300 . ?
F4 C61 1.332(6) . ?
C5 C13 1.399(5) . ?
C7 C23 1.386(5) . ?
C7 C19 1.396(5) . ?
C9 C12 1.382(6) . ?
C9 C23 1.386(5) . ?
C9 H9A 0.9300 . ?
C10 C12 1.388(5) . ?
C10 C19 1.387(5) . ?
C10 H10A 0.9300 . ?
C11 C25 1.396(5) . ?
C11 C62 1.480(6) . ?
C12 H12A 0.9300 . ?
C13 C22 1.394(5) . ?
C14 C15 1.379(5) . ?
C14 C28 1.390(5) . ?
C14 H14A 0.9300 . ?
C15 C33 1.389(6) . ?
C15 H15A 0.9300 . ?
C16 C39 1.387(5) . ?
C16 C22 1.390(5) . ?
C16 H16A 0.9300 . ?
C17 C27 1.389(5) . ?
C17 C65 1.397(6) . ?
C18 C36 1.388(6) . ?
C18 C34 1.388(7) . ?
C20 C59 1.398(6) . ?
C20 C21 1.461(6) . ?
C21 C40 1.395(5) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C25 C49 1.372(7) . ?
C25 H25A 0.9300 . ?
C26 C48 1.370(7) . ?
C26 C51 1.376(7) . ?
C26 H26A 0.9300 . ?
C27 C48 1.385(6) . ?
C27 H27A 0.9300 . ?
C28 C37 1.391(5) . ?
C29 C50 1.386(5) . ?
C29 C42 1.392(6) . ?
C30 C44 1.372(7) . ?
C30 C54 1.378(7) . ?
C30 H30A 0.9300 . ?
C31 C38 1.381(7) . ?
C31 C32 1.397(7) . ?
C32 C58 1.376(7) . ?
C32 H32A 0.9300 . ?
C33 C47 1.372(7) . ?
C33 H33A 0.9300 . ?
C34 C52 1.389(7) . ?
C34 C61 1.504(7) . ?
C36 C53 1.392(7) . ?
C36 H36A 0.9300 . ?
C37 C47 1.383(7) . ?
C37 H37A 0.9300 . ?
C38 C60 1.406(7) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C49 1.381(7) . ?
C40 H40A 0.9300 . ?
C42 C54 1.391(6) . ?
C42 H42A 0.9300 . ?
C44 C50 1.397(6) . ?
C44 H44A 0.9300 . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C51 C65 1.388(6) . ?
C51 H51A 0.9300 . ?
C52 C57 1.375(8) . ?
C52 H52A 0.9300 . ?
C53 C57 1.371(9) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 C59 1.368(8) . ?
C55 H55A 0.9300 . ?
C56 C58 1.368(12) . ?
C56 C60 1.382(11) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C65 H65A 0.9300 . ?
C1 C2 1.400(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O3 1.350(14) . ?
C2 O3 1.791(14) 2_565 ?
C2 H2A 0.9300 . ?
O3 C2 1.791(14) 2_565 ?

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 78.06(12) . . ?
N3 Cu1 P2 115.34(9) . . ?
N2 Cu1 P2 108.85(9) . . ?
N3 Cu1 P1 117.06(9) . . ?
N2 Cu1 P1 126.03(9) . . ?
P2 Cu1 P1 108.87(4) . . ?
C5 O1 C7 119.2(3) . . ?
C20 N2 N1 105.3(3) . . ?
C20 N2 Cu1 112.8(3) . . ?
N1 N2 Cu1 141.3(3) . . ?
F5 B1 F6 109.9(5) . . ?
F5 B1 F7 111.8(5) . . ?
F6 B1 F7 111.9(4) . . ?
F5 B1 F8 107.6(5) . . ?
F6 B1 F8 110.7(5) . . ?
F7 B1 F8 104.8(4) . . ?
C28 P2 C31 102.27(19) . . ?
C28 P2 C19 102.88(16) . . ?
C31 P2 C19 105.36(16) . . ?
C28 P2 Cu1 113.89(12) . . ?
C31 P2 Cu1 115.29(14) . . ?
C19 P2 Cu1 115.53(12) . . ?
C55 N1 N2 110.5(4) . . ?
C55 N1 C18 125.9(4) . . ?
N2 N1 C18 123.4(3) . . ?
C29 P1 C17 101.15(16) . . ?
C29 P1 C13 103.71(16) . . ?
C17 P1 C13 101.19(16) . . ?
C29 P1 Cu1 112.84(12) . . ?
C17 P1 Cu1 121.19(12) . . ?
C13 P1 Cu1 114.48(11) . . ?
C11 N3 C21 118.4(3) . . ?
C11 N3 Cu1 127.9(3) . . ?
C21 N3 Cu1 113.5(2) . . ?
C39 C4 C5 119.5(3) . . ?
C39 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 O1 122.8(3) . . ?
C4 C5 C13 122.0(3) . . ?
O1 C5 C13 115.2(3) . . ?
C23 C7 C19 122.2(3) . . ?
C23 C7 O1 119.5(3) . . ?
C19 C7 O1 118.2(3) . . ?
C12 C9 C23 119.8(3) . . ?
C12 C9 H9A 120.1 . . ?
C23 C9 H9A 120.1 . . ?
C12 C10 C19 120.9(4) . . ?
C12 C10 H10A 119.5 . . ?
C19 C10 H10A 119.5 . . ?
N3 C11 C25 120.9(4) . . ?
N3 C11 C62 119.2(3) . . ?
C25 C11 C62 119.8(4) . . ?
C9 C12 C10 120.5(3) . . ?
C9 C12 H12A 119.7 . . ?
C10 C12 H12A 119.7 . . ?
C22 C13 C5 117.0(3) . . ?
C22 C13 P1 123.7(3) . . ?
C5 C13 P1 119.3(3) . . ?
C15 C14 C28 121.1(3) . . ?
C15 C14 H14A 119.4 . . ?
C28 C14 H14A 119.4 . . ?
C14 C15 C33 119.6(4) . . ?
C14 C15 H15A 120.2 . . ?
C33 C15 H15A 120.2 . . ?
C39 C16 C22 119.6(3) . . ?
C39 C16 H16A 120.2 . . ?
C22 C16 H16A 120.2 . . ?
C27 C17 C65 117.7(4) . . ?
C27 C17 P1 122.8(3) . . ?
C65 C17 P1 119.4(3) . . ?
C36 C18 C34 120.8(4) . . ?
C36 C18 N1 118.1(4) . . ?
C34 C18 N1 121.1(4) . . ?
C10 C19 C7 117.5(3) . . ?
C10 C19 P2 124.8(3) . . ?
C7 C19 P2 117.6(3) . . ?
N2 C20 C59 111.6(4) . . ?
N2 C20 C21 119.0(3) . . ?
C59 C20 C21 129.4(4) . . ?
N3 C21 C40 122.7(4) . . ?
N3 C21 C20 116.3(3) . . ?
C40 C21 C20 121.0(4) . . ?
C16 C22 C13 121.6(3) . . ?
C16 C22 H22A 119.2 . . ?
C13 C22 H22A 119.2 . . ?
C7 C23 C9 119.0(3) . . ?
C7 C23 H23A 120.5 . . ?
C9 C23 H23A 120.5 . . ?
C49 C25 C11 120.6(4) . . ?
C49 C25 H25A 119.7 . . ?
C11 C25 H25A 119.7 . . ?
C48 C26 C51 119.1(4) . . ?
C48 C26 H26A 120.4 . . ?
C51 C26 H26A 120.4 . . ?
C48 C27 C17 120.7(4) . . ?
C48 C27 H27A 119.6 . . ?
C17 C27 H27A 119.6 . . ?
C14 C28 C37 118.5(4) . . ?
C14 C28 P2 117.2(3) . . ?
C37 C28 P2 124.2(3) . . ?
C50 C29 C42 119.1(4) . . ?
C50 C29 P1 117.7(3) . . ?
C42 C29 P1 122.8(3) . . ?
C44 C30 C54 120.1(4) . . ?
C44 C30 H30A 119.9 . . ?
C54 C30 H30A 119.9 . . ?
C38 C31 C32 119.9(4) . . ?
C38 C31 P2 117.7(4) . . ?
C32 C31 P2 122.0(4) . . ?
C58 C32 C31 120.6(6) . . ?
C58 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C47 C33 C15 119.8(4) . . ?
C47 C33 H33A 120.1 . . ?
C15 C33 H33A 120.1 . . ?
C52 C34 C18 119.1(4) . . ?
C52 C34 C61 119.9(5) . . ?
C18 C34 C61 120.9(4) . . ?
C18 C36 C53 118.9(5) . . ?
C18 C36 H36A 120.6 . . ?
C53 C36 H36A 120.6 . . ?
C47 C37 C28 120.2(4) . . ?
C47 C37 H37A 119.9 . . ?
C28 C37 H37A 119.9 . . ?
C31 C38 C60 118.8(6) . . ?
C31 C38 H38A 120.6 . . ?
C60 C38 H38A 120.6 . . ?
C4 C39 C16 120.2(3) . . ?
C4 C39 H39A 119.9 . . ?
C16 C39 H39A 119.9 . . ?
C49 C40 C21 118.4(4) . . ?
C49 C40 H40A 120.8 . . ?
C21 C40 H40A 120.8 . . ?
C29 C42 C54 120.0(4) . . ?
C29 C42 H42A 120.0 . . ?
C54 C42 H42A 120.0 . . ?
C30 C44 C50 119.9(4) . . ?
C30 C44 H44A 120.0 . . ?
C50 C44 H44A 120.0 . . ?
C33 C47 C37 120.7(4) . . ?
C33 C47 H47A 119.7 . . ?
C37 C47 H47A 119.7 . . ?
C26 C48 C27 121.1(4) . . ?
C26 C48 H48A 119.5 . . ?
C27 C48 H48A 119.5 . . ?
C25 C49 C40 118.9(4) . . ?
C25 C49 H49A 120.5 . . ?
C40 C49 H49A 120.5 . . ?
C29 C50 C44 120.4(4) . . ?
C29 C50 H50A 119.8 . . ?
C44 C50 H50A 119.8 . . ?
C26 C51 C65 120.5(4) . . ?
C26 C51 H51A 119.8 . . ?
C65 C51 H51A 119.8 . . ?
C57 C52 C34 120.4(5) . . ?
C57 C52 H52A 119.8 . . ?
C34 C52 H52A 119.8 . . ?
C57 C53 C36 120.5(4) . . ?
C57 C53 H53A 119.7 . . ?
C36 C53 H53A 119.7 . . ?
C30 C54 C42 120.4(5) . . ?
C30 C54 H54A 119.8 . . ?
C42 C54 H54A 119.8 . . ?
N1 C55 C59 108.3(4) . . ?
N1 C55 H55A 125.9 . . ?
C59 C55 H55A 125.9 . . ?
C58 C56 C60 120.5(5) . . ?
C58 C56 H56A 119.7 . . ?
C60 C56 H56A 119.7 . . ?
C52 C57 C53 120.4(5) . . ?
C52 C57 H57A 119.8 . . ?
C53 C57 H57A 119.8 . . ?
C56 C58 C32 119.8(7) . . ?
C56 C58 H58A 120.1 . . ?
C32 C58 H58A 120.1 . . ?
C55 C59 C20 104.3(4) . . ?
C55 C59 H59A 127.8 . . ?
C20 C59 H59A 127.8 . . ?
C56 C60 C38 120.3(7) . . ?
C56 C60 H60A 119.9 . . ?
C38 C60 H60A 119.9 . . ?
F2 C61 F4 107.3(4) . . ?
F2 C61 F1 105.3(4) . . ?
F4 C61 F1 106.2(5) . . ?
F2 C61 C34 112.2(5) . . ?
F4 C61 C34 113.3(4) . . ?
F1 C61 C34 111.9(5) . . ?
C11 C62 H62A 109.5 . . ?
C11 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C11 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C51 C65 C17 120.8(4) . . ?
C51 C65 H65A 119.6 . . ?
C17 C65 H65A 119.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 O3 124.1(11) . . ?
C1 C2 O3 90.7(8) . 2_565 ?
O3 C2 O3 63.7(9) . 2_565 ?
C1 C2 H2A 117.9 . . ?
O3 C2 H2A 117.9 . . ?
O3 C2 H2A 117.3 2_565 . ?
C2 O3 C2 101.7(10) . 2_565 ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        71.11
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1047206'
_audit_update_record             
;
2015-02-04 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H80 B2 Cu2 F14 N6 O2 P4'
_chemical_formula_sum            'C104 H80 B2 Cu2 F14 N6 O2 P4'
_chemical_formula_weight         1984.32

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           orthorhombic
_symmetry_space_group_name_H-M   Pca21
_symmetry_space_group_name_hall  'P 2c -2ac'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   20.7888(3)
_cell_length_b                   13.5681(2)
_cell_length_c                   32.2236(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9089.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14193
_cell_measurement_theta_min      3.8590
_cell_measurement_theta_max      71.2080

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4064
_exptl_absorpt_coefficient_mu    1.961
_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         'fine-focus sealed tube'
_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            22565
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         71.20
_reflns_number_total             12720
_reflns_number_gt                12385
_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)+(0.1050P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         12720
_refine_ls_number_parameters     1207
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.414172(19) 0.07679(3) 0.057650(13) 0.01394(10) Uani 1 1 d . . .
O1 O 0.47736(9) -0.10531(16) 0.10502(7) 0.0176(4) Uani 1 1 d . . .
F1 F 0.08693(10) 0.44407(18) 0.07475(9) 0.0410(5) Uani 1 1 d . . .
B1 B 0.14502(18) 0.4848(3) 0.08815(13) 0.0241(7) Uani 1 1 d . . .
Cu2 Cu 0.191908(19) 0.42680(3) 0.384720(13) 0.01427(10) Uani 1 1 d . . .
O2 O 0.25517(9) 0.61076(15) 0.34044(7) 0.0162(4) Uani 1 1 d . . .
F2 F 0.18722(10) 0.49095(14) 0.05385(7) 0.0316(4) Uani 1 1 d . . .
B2 B 0.42044(16) -0.0152(2) 0.35691(12) 0.0198(6) Uani 1 1 d . . .
P21 P 0.29863(3) 0.41199(5) 0.37343(2) 0.01232(14) Uani 1 1 d . . .
F3 F 0.13428(11) 0.57754(13) 0.10434(8) 0.0333(5) Uani 1 1 d . . .
P22 P 0.13549(3) 0.50815(5) 0.33413(2) 0.01430(15) Uani 1 1 d . . .
F4 F 0.17245(12) 0.42448(16) 0.11795(9) 0.0404(5) Uani 1 1 d . . .
P11 P 0.52100(3) 0.09140(5) 0.07057(2) 0.01254(14) Uani 1 1 d . . .
F5 F 0.36212(10) -0.05752(16) 0.36875(8) 0.0357(5) Uani 1 1 d . . .
P12 P 0.35778(3) 0.00046(5) 0.10963(2) 0.01478(14) Uani 1 1 d . . .
F6 F 0.46069(10) -0.00766(14) 0.39204(7) 0.0294(4) Uani 1 1 d . . .
F7 F 0.45120(11) -0.07528(15) 0.32784(7) 0.0329(5) Uani 1 1 d . . .
F8 F 0.40977(11) 0.07736(14) 0.34001(8) 0.0323(5) Uani 1 1 d . . .
N23 N 0.15631(11) 0.47907(18) 0.44185(8) 0.0169(5) Uani 1 1 d . . .
F9 F 0.29606(14) -0.0264(2) 0.27032(11) 0.0613(8) Uani 1 1 d . . .
N13 N 0.37977(11) 0.01834(18) 0.00084(8) 0.0163(5) Uani 1 1 d . . .
F10 F 0.24691(13) -0.13726(16) 0.30539(8) 0.0427(5) Uani 1 1 d . . .
F11 F 0.20331(14) -0.07986(19) 0.25063(8) 0.0500(7) Uani 1 1 d . . .
C12 C 0.35261(13) 0.3837(2) 0.45207(9) 0.0164(5) Uani 1 1 d . . .
H12A H 0.3408 0.4489 0.4566 0.020 Uiso 1 1 calc R . .
F12 F 0.4776(3) 0.6266(3) 0.13568(14) 0.1066(18) Uani 1 1 d . . .
F13 F 0.41805(12) 0.58767(19) 0.18498(9) 0.0455(6) Uani 1 1 d . . .
F14 F 0.50638(17) 0.5118(4) 0.17816(18) 0.120(2) Uani 1 1 d . . .
N22 N 0.13558(11) 0.30092(18) 0.40552(8) 0.0181(5) Uani 1 1 d . . .
N12 N 0.35929(11) 0.19898(17) 0.03387(8) 0.0157(5) Uani 1 1 d . . .
C18 C 0.63775(15) -0.2002(2) 0.07904(10) 0.0205(6) Uani 1 1 d . . .
H18A H 0.6608 -0.2588 0.0804 0.025 Uiso 1 1 calc R . .
C19 C 0.56810(13) -0.0233(2) 0.07336(9) 0.0149(5) Uani 1 1 d . . .
C20 C 0.29107(14) 0.0651(2) 0.13461(9) 0.0171(6) Uani 1 1 d . . .
C21 C 0.39141(15) -0.0704(2) -0.01547(11) 0.0214(6) Uani 1 1 d . . .
C22 C 0.63179(13) -0.0290(2) 0.05987(9) 0.0164(5) Uani 1 1 d . . .
H22A H 0.6514 0.0265 0.0486 0.020 Uiso 1 1 calc R . .
C23 C 0.44531(14) 0.6175(2) 0.38065(9) 0.0175(5) Uani 1 1 d . . .
H23A H 0.4881 0.6189 0.3891 0.021 Uiso 1 1 calc R . .
C24 C 0.34093(12) 0.3410(2) 0.41331(8) 0.0137(5) Uani 1 1 d . . .
C25 C 0.46765(14) -0.0759(2) 0.14562(10) 0.0182(6) Uani 1 1 d . . .
C26 C 0.10665(15) 0.4238(2) 0.45637(10) 0.0192(6) Uani 1 1 d . . .
C27 C 0.31958(13) 0.6126(2) 0.35355(9) 0.0149(5) Uani 1 1 d . . .
C28 C 0.34579(13) 0.5261(2) 0.37057(9) 0.0145(5) Uani 1 1 d . . .
C30 C 0.32174(14) 0.3521(2) 0.32506(9) 0.0149(5) Uani 1 1 d . . .
C31 C 0.41698(14) 0.7020(2) 0.36499(10) 0.0193(6) Uani 1 1 d . . .
H31A H 0.4406 0.7601 0.3634 0.023 Uiso 1 1 calc R . .
C32 C 0.40989(13) 0.5302(2) 0.38379(9) 0.0163(5) Uani 1 1 d . . .
H32A H 0.4292 0.4741 0.3948 0.020 Uiso 1 1 calc R . .
C33 C 0.32111(13) 0.1690(2) 0.00262(9) 0.0175(5) Uani 1 1 d . . .
C34 C 0.35726(12) 0.2420(2) 0.40738(9) 0.0156(5) Uani 1 1 d . . .
H34A H 0.3499 0.2122 0.3818 0.019 Uiso 1 1 calc R . .
C35 C 0.28065(13) -0.1104(2) 0.05843(10) 0.0191(6) Uani 1 1 d . . .
H35A H 0.2763 -0.0512 0.0441 0.023 Uiso 1 1 calc R . .
C36 C 0.66632(14) -0.1163(2) 0.06304(9) 0.0187(6) Uani 1 1 d . . .
H36A H 0.7090 -0.1184 0.0543 0.022 Uiso 1 1 calc R . .
C37 C 0.56423(12) 0.1616(2) 0.03091(9) 0.0149(5) Uani 1 1 d . . .
C38 C 0.10777(15) 0.0888(2) 0.33907(12) 0.0236(6) Uani 1 1 d . . .
H38A H 0.0631 0.0893 0.3409 0.028 Uiso 1 1 calc R . .
C39 C 0.40831(14) -0.0305(2) 0.15389(10) 0.0189(6) Uani 1 1 d . . .
N11 N 0.33668(11) 0.28857(18) 0.04471(8) 0.0175(5) Uani 1 1 d . . .
C41 C 0.57481(13) 0.1188(2) -0.00834(10) 0.0186(6) Uani 1 1 d . . .
H41A H 0.5618 0.0543 -0.0134 0.022 Uiso 1 1 calc R . .
C42 C 0.49638(15) 0.1838(2) 0.14618(10) 0.0227(6) Uani 1 1 d . . .
H42A H 0.4533 0.1745 0.1395 0.027 Uiso 1 1 calc R . .
C43 C 0.09723(13) 0.3282(2) 0.43686(9) 0.0180(6) Uani 1 1 d . . .
N21 N 0.11369(11) 0.21077(19) 0.39386(9) 0.0194(5) Uani 1 1 d . . .
C45 C 0.62133(13) 0.2700(2) -0.03290(10) 0.0209(6) Uani 1 1 d . . .
H45A H 0.6401 0.3061 -0.0542 0.025 Uiso 1 1 calc R . .
C46 C 0.58241(12) 0.2593(2) 0.03740(9) 0.0167(5) Uani 1 1 d . . .
H46A H 0.5759 0.2882 0.0632 0.020 Uiso 1 1 calc R . .
C47 C 0.61041(13) 0.3143(2) 0.00536(10) 0.0189(6) Uani 1 1 d . . .
H47A H 0.6216 0.3799 0.0097 0.023 Uiso 1 1 calc R . .
C48 C 0.07015(15) 0.4420(2) 0.30885(9) 0.0184(6) Uani 1 1 d . . .
C49 C 0.57768(17) 0.2436(3) 0.19383(11) 0.0301(7) Uani 1 1 d . . .
H49A H 0.5889 0.2734 0.2188 0.036 Uiso 1 1 calc R . .
C50 C 0.19277(15) 0.1687(3) 0.17492(10) 0.0240(6) Uani 1 1 d . . .
H50A H 0.1601 0.2032 0.1882 0.029 Uiso 1 1 calc R . .
C51 C 0.60455(14) 0.1727(2) -0.03947(10) 0.0207(6) Uani 1 1 d . . .
H51A H 0.6133 0.1432 -0.0649 0.025 Uiso 1 1 calc R . .
C52 C 0.38592(14) 0.3264(2) 0.31651(10) 0.0203(6) Uani 1 1 d . . .
H52A H 0.4180 0.3406 0.3357 0.024 Uiso 1 1 calc R . .
C53 C 0.24284(14) 0.5941(2) 0.29873(10) 0.0188(6) Uani 1 1 d . . .
C54 C 0.02215(14) 0.6923(2) 0.40205(10) 0.0197(6) Uani 1 1 d . . .
H54A H -0.0042 0.6859 0.4252 0.024 Uiso 1 1 calc R . .
C55 C 0.29162(15) 0.0368(3) -0.04731(10) 0.0246(6) Uani 1 1 d . . .
H55A H 0.2576 0.0747 -0.0572 0.029 Uiso 1 1 calc R . .
C56 C 0.02740(15) 0.7825(2) 0.38216(13) 0.0277(7) Uani 1 1 d . . .
H56A H 0.0045 0.8367 0.3919 0.033 Uiso 1 1 calc R . .
C57 C 0.18357(14) 0.5498(2) 0.29035(10) 0.0178(6) Uani 1 1 d . . .
C59 C 0.07670(15) 0.3405(2) 0.30332(10) 0.0214(6) Uani 1 1 d . . .
H59A H 0.1132 0.3084 0.3131 0.026 Uiso 1 1 calc R . .
C60 C 0.23910(14) 0.0144(2) 0.15299(10) 0.0203(6) Uani 1 1 d . . .
H60A H 0.2374 -0.0541 0.1519 0.024 Uiso 1 1 calc R . .
C61 C 0.24434(16) 0.2193(2) 0.15703(10) 0.0239(6) Uani 1 1 d . . .
H61A H 0.2461 0.2877 0.1584 0.029 Uiso 1 1 calc R . .
C62 C 0.16668(15) 0.5345(2) 0.24885(10) 0.0227(6) Uani 1 1 d . . .
H62A H 0.1277 0.5043 0.2427 0.027 Uiso 1 1 calc R . .
C63 C 0.32979(16) 0.4080(2) 0.10019(12) 0.0249(7) Uani 1 1 d . . .
H63A H 0.2852 0.4065 0.0981 0.030 Uiso 1 1 calc R . .
C64 C -0.03329(16) 0.4338(3) 0.27527(10) 0.0253(7) Uani 1 1 d . . .
H64A H -0.0704 0.4649 0.2659 0.030 Uiso 1 1 calc R . .
C66 C 0.06537(15) 0.4576(3) 0.48744(11) 0.0256(7) Uani 1 1 d . . .
H66A H 0.0304 0.4198 0.4958 0.031 Uiso 1 1 calc R . .
C67 C 0.35377(17) 0.2607(3) 0.25031(11) 0.0322(8) Uani 1 1 d . . .
H67A H 0.3642 0.2298 0.2254 0.039 Uiso 1 1 calc R . .
C68 C 0.19050(15) 0.0663(3) 0.17273(11) 0.0254(7) Uani 1 1 d . . .
H68A H 0.1562 0.0325 0.1846 0.030 Uiso 1 1 calc R . .
C69 C 0.13927(16) 0.0252(2) 0.31184(11) 0.0257(7) Uani 1 1 d . . .
H69A H 0.1154 -0.0167 0.2950 0.031 Uiso 1 1 calc R . .
C70 C 0.31985(13) -0.1153(2) 0.09334(10) 0.0177(5) Uani 1 1 d . . .
C71 C 0.60886(14) 0.1655(2) 0.12985(11) 0.0217(6) Uani 1 1 d . . .
H71A H 0.6412 0.1436 0.1122 0.026 Uiso 1 1 calc R . .
C72 C 0.54106(13) -0.1079(2) 0.09089(9) 0.0155(5) Uani 1 1 d . . .
C73 C 0.30414(16) -0.0553(3) -0.06399(11) 0.0296(7) Uani 1 1 d . . .
H73A H 0.2788 -0.0804 -0.0853 0.036 Uiso 1 1 calc R . .
C74 C 0.35345(14) 0.7003(2) 0.35168(9) 0.0185(6) Uani 1 1 d . . .
H74A H 0.3340 0.7572 0.3417 0.022 Uiso 1 1 calc R . .
C76 C 0.33099(14) 0.0720(2) -0.01530(9) 0.0183(6) Uani 1 1 d . . .
C77 C 0.38170(13) 0.3305(2) 0.48410(9) 0.0187(6) Uani 1 1 d . . .
H77A H 0.3906 0.3604 0.5094 0.022 Uiso 1 1 calc R . .
C78 C 0.07736(17) 0.5481(3) 0.50559(11) 0.0300(7) Uani 1 1 d . . .
H78A H 0.0509 0.5719 0.5266 0.036 Uiso 1 1 calc R . .
C79 C 0.06242(14) 0.1819(2) 0.41759(11) 0.0223(6) Uani 1 1 d . . .
H79A H 0.0395 0.1233 0.4151 0.027 Uiso 1 1 calc R . .
C80 C 0.39458(15) -0.0031(3) 0.19483(10) 0.0243(6) Uani 1 1 d . . .
H80A H 0.3550 0.0251 0.2010 0.029 Uiso 1 1 calc R . .
C81 C 0.02879(17) 0.2875(3) 0.28321(11) 0.0286(7) Uani 1 1 d . . .
H81A H 0.0337 0.2201 0.2790 0.034 Uiso 1 1 calc R . .
C82 C 0.29276(14) 0.1674(2) 0.13725(9) 0.0198(6) Uani 1 1 d . . .
H82A H 0.3270 0.2015 0.1255 0.024 Uiso 1 1 calc R . .
C83 C 0.23790(18) -0.0530(3) 0.28339(11) 0.0296(7) Uani 1 1 d . . .
C84 C 0.39712(13) 0.2321(2) 0.47736(9) 0.0200(6) Uani 1 1 d . . .
H84A H 0.4161 0.1956 0.4985 0.024 Uiso 1 1 calc R . .
C85 C 0.27453(15) 0.3314(2) 0.29585(10) 0.0219(6) Uani 1 1 d . . .
H85A H 0.2319 0.3472 0.3015 0.026 Uiso 1 1 calc R . .
C87 C 0.06647(19) 0.7919(3) 0.34805(15) 0.0384(9) Uani 1 1 d . . .
H87A H 0.0699 0.8526 0.3348 0.046 Uiso 1 1 calc R . .
C88 C 0.51276(15) -0.0902(2) 0.17712(11) 0.0233(6) Uani 1 1 d . . .
H88A H 0.5521 -0.1199 0.1713 0.028 Uiso 1 1 calc R . .
C89 C 0.54375(14) 0.1514(2) 0.11916(9) 0.0161(5) Uani 1 1 d . . .
C90 C 0.27395(14) 0.2405(2) -0.00630(10) 0.0210(6) Uani 1 1 d . . .
H90A H 0.2420 0.2373 -0.0265 0.025 Uiso 1 1 calc R . .
C91 C 0.57462(14) -0.1967(2) 0.09301(10) 0.0180(6) Uani 1 1 d . . .
H91A H 0.5550 -0.2528 0.1036 0.022 Uiso 1 1 calc R . .
C92 C 0.36759(13) 0.3481(2) 0.07505(10) 0.0183(5) Uani 1 1 d . . .
C93 C 0.05638(13) 0.6110(2) 0.38736(10) 0.0173(5) Uani 1 1 d . . .
H93A H 0.0530 0.5507 0.4009 0.021 Uiso 1 1 calc R . .
C94 C 0.09586(13) 0.6200(2) 0.35232(10) 0.0174(5) Uani 1 1 d . . .
C95 C 0.40148(17) 0.2798(3) 0.27933(11) 0.0284(7) Uani 1 1 d . . .
H95A H 0.4438 0.2615 0.2740 0.034 Uiso 1 1 calc R . .
C96 C 0.62458(16) 0.2120(2) 0.16680(12) 0.0272(7) Uani 1 1 d . . .
H96A H 0.6676 0.2221 0.1734 0.033 Uiso 1 1 calc R . .
C97 C 0.16763(15) 0.5668(2) 0.45931(10) 0.0211(6) Uani 1 1 d . . .
C98 C 0.44447(15) -0.1305(2) 0.00401(12) 0.0265(7) Uani 1 1 d . . .
H98A H 0.4641 -0.0932 0.0259 0.040 Uiso 1 1 calc R . .
H98B H 0.4762 -0.1461 -0.0166 0.040 Uiso 1 1 calc R . .
H98C H 0.4269 -0.1903 0.0151 0.040 Uiso 1 1 calc R . .
C99 C 0.28431(14) 0.6227(2) 0.26694(10) 0.0226(6) Uani 1 1 d . . .
H99A H 0.3237 0.6519 0.2730 0.027 Uiso 1 1 calc R . .
C101 C 0.24221(16) 0.0897(2) 0.33321(11) 0.0230(6) Uani 1 1 d . . .
H10A H 0.2868 0.0903 0.3310 0.028 Uiso 1 1 calc R . .
C102 C 0.05126(13) 0.2551(2) 0.44552(10) 0.0229(6) Uani 1 1 d . . .
H10B H 0.0198 0.2565 0.4660 0.027 Uiso 1 1 calc R . .
C103 C 0.32684(17) -0.2044(3) 0.11437(13) 0.0327(8) Uani 1 1 d . . .
H10C H 0.3534 -0.2087 0.1375 0.039 Uiso 1 1 calc R . .
C104 C 0.01457(14) 0.4883(2) 0.29496(10) 0.0216(6) Uani 1 1 d . . .
H10D H 0.0093 0.5558 0.2988 0.026 Uiso 1 1 calc R . .
C105 C 0.43424(14) 0.3480(2) 0.07803(10) 0.0203(6) Uani 1 1 d . . .
H10E H 0.4587 0.3060 0.0615 0.024 Uiso 1 1 calc R . .
C106 C 0.24791(14) -0.1939(2) 0.04482(11) 0.0237(6) Uani 1 1 d . . .
H10F H 0.2219 -0.1903 0.0214 0.028 Uiso 1 1 calc R . .
C107 C -0.02559(16) 0.3341(3) 0.26965(11) 0.0284(7) Uani 1 1 d . . .
H10G H -0.0577 0.2980 0.2565 0.034 Uiso 1 1 calc R . .
C108 C 0.21150(14) 0.1539(2) 0.35990(10) 0.0204(6) Uani 1 1 d . . .
H10H H 0.2353 0.1987 0.3754 0.025 Uiso 1 1 calc R . .
C109 C 0.35963(17) 0.4698(3) 0.12828(13) 0.0301(7) Uani 1 1 d . . .
H10I H 0.3350 0.5088 0.1459 0.036 Uiso 1 1 calc R . .
C110 C 0.28515(13) 0.3153(2) 0.02101(10) 0.0225(6) Uani 1 1 d . . .
H11A H 0.2620 0.3738 0.0231 0.027 Uiso 1 1 calc R . .
C111 C 0.20604(16) 0.0238(2) 0.30957(11) 0.0229(6) Uani 1 1 d . . .
C113 C 0.49844(16) -0.0595(3) 0.21714(11) 0.0278(7) Uani 1 1 d . . .
H11B H 0.5289 -0.0673 0.2380 0.033 Uiso 1 1 calc R . .
C114 C 0.12975(16) 0.6027(3) 0.49191(11) 0.0259(6) Uani 1 1 d . . .
H11C H 0.1396 0.6627 0.5043 0.031 Uiso 1 1 calc R . .
C115 C 0.38460(14) 0.1880(2) 0.43962(10) 0.0190(6) Uani 1 1 d . . .
H11D H 0.3945 0.1218 0.4357 0.023 Uiso 1 1 calc R . .
C116 C 0.10119(17) 0.7110(3) 0.33290(13) 0.0306(7) Uani 1 1 d . . .
H11E H 0.1278 0.7183 0.3099 0.037 Uiso 1 1 calc R . .
C117 C 0.20687(16) 0.5637(3) 0.21660(11) 0.0282(7) Uani 1 1 d . . .
H11F H 0.1945 0.5543 0.1891 0.034 Uiso 1 1 calc R . .
C119 C 0.4581(2) 0.5466(4) 0.15813(16) 0.0468(11) Uani 1 1 d . . .
C120 C 0.46397(16) 0.4116(2) 0.10613(12) 0.0258(7) Uani 1 1 d . . .
H12B H 0.5085 0.4122 0.1086 0.031 Uiso 1 1 calc R . .
C121 C 0.42685(18) 0.4737(3) 0.13024(11) 0.0282(7) Uani 1 1 d . . .
C122 C 0.51299(17) 0.2304(3) 0.18333(11) 0.0327(8) Uani 1 1 d . . .
H12C H 0.4809 0.2526 0.2011 0.039 Uiso 1 1 calc R . .
C44 C 0.14476(15) 0.1514(2) 0.36348(10) 0.0203(6) Uani 1 1 d . . .
C124 C 0.22198(15) 0.6267(2) 0.44215(11) 0.0262(7) Uani 1 1 d . . .
H12D H 0.2425 0.5909 0.4201 0.039 Uiso 1 1 calc R . .
H12E H 0.2527 0.6396 0.4637 0.039 Uiso 1 1 calc R . .
H12F H 0.2056 0.6880 0.4316 0.039 Uiso 1 1 calc R . .
C125 C 0.25392(17) -0.2819(2) 0.06592(14) 0.0343(8) Uani 1 1 d . . .
H12G H 0.2316 -0.3376 0.0572 0.041 Uiso 1 1 calc R . .
C126 C 0.35505(16) -0.1090(3) -0.04836(11) 0.0265(7) Uani 1 1 d . . .
H12H H 0.3652 -0.1703 -0.0595 0.032 Uiso 1 1 calc R . .
C128 C 0.29041(17) 0.2874(3) 0.25827(11) 0.0335(8) Uani 1 1 d . . .
H12I H 0.2587 0.2758 0.2385 0.040 Uiso 1 1 calc R . .
C129 C 0.43945(16) -0.0174(3) 0.22651(10) 0.0281(7) Uani 1 1 d . . .
H12J H 0.4299 0.0012 0.2536 0.034 Uiso 1 1 calc R . .
C130 C 0.26588(16) 0.6070(3) 0.22602(11) 0.0296(7) Uani 1 1 d . . .
H13A H 0.2933 0.6257 0.2046 0.036 Uiso 1 1 calc R . .
C132 C 0.2940(2) -0.2860(3) 0.10051(17) 0.0449(11) Uani 1 1 d . . .
H13B H 0.2986 -0.3453 0.1146 0.054 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 N13 2.119(3) . ?
Cu1 N12 2.153(2) . ?
Cu1 P11 2.2682(7) . ?
Cu1 P12 2.2918(8) . ?
O1 C25 1.382(4) . ?
O1 C72 1.401(3) . ?
F1 B1 1.396(4) . ?
B1 F3 1.380(4) . ?
B1 F4 1.385(5) . ?
B1 F2 1.414(5) . ?
Cu2 N23 2.107(3) . ?
Cu2 N22 2.177(2) . ?
Cu2 P21 2.2573(7) . ?
Cu2 P22 2.2917(8) . ?
O2 C53 1.387(4) . ?
O2 C27 1.404(3) . ?
B2 F8 1.386(4) . ?
B2 F5 1.395(4) . ?
B2 F7 1.397(4) . ?
B2 F6 1.411(4) . ?
P21 C30 1.822(3) . ?
P21 C24 1.831(3) . ?
P21 C28 1.835(3) . ?
P22 C57 1.819(3) . ?
P22 C48 1.820(3) . ?
P22 C94 1.824(3) . ?
P11 C89 1.827(3) . ?
P11 C37 1.830(3) . ?
P11 C19 1.841(3) . ?
P12 C39 1.821(3) . ?
P12 C20 1.827(3) . ?
P12 C70 1.834(3) . ?
N23 C97 1.338(4) . ?
N23 C26 1.359(4) . ?
F9 C83 1.330(5) . ?
N13 C21 1.336(4) . ?
N13 C76 1.352(4) . ?
F10 C83 1.358(4) . ?
F11 C83 1.328(5) . ?
C12 C77 1.397(4) . ?
C12 C24 1.398(4) . ?
F12 C119 1.366(7) . ?
F13 C119 1.324(5) . ?
F14 C119 1.283(7) . ?
N22 C43 1.339(4) . ?
N22 N21 1.358(4) . ?
N12 C33 1.345(4) . ?
N12 N11 1.349(3) . ?
C18 C36 1.383(4) . ?
C18 C91 1.388(4) . ?
C19 C22 1.396(4) . ?
C19 C72 1.398(4) . ?
C20 C82 1.392(4) . ?
C20 C60 1.411(4) . ?
C21 C126 1.403(5) . ?
C21 C98 1.508(5) . ?
C22 C36 1.389(4) . ?
C23 C31 1.384(4) . ?
C23 C32 1.399(4) . ?
C24 C34 1.399(4) . ?
C25 C88 1.395(4) . ?
C25 C39 1.405(4) . ?
C26 C66 1.396(5) . ?
C26 C43 1.456(5) . ?
C27 C74 1.384(4) . ?
C27 C28 1.405(4) . ?
C28 C32 1.400(4) . ?
C30 C85 1.389(4) . ?
C30 C52 1.406(4) . ?
C31 C74 1.389(4) . ?
C33 C90 1.409(4) . ?
C33 C76 1.452(4) . ?
C34 C115 1.393(4) . ?
C35 C70 1.391(4) . ?
C35 C106 1.392(4) . ?
C37 C46 1.393(4) . ?
C37 C41 1.409(4) . ?
C38 C44 1.390(5) . ?
C38 C69 1.394(5) . ?
C39 C80 1.400(5) . ?
N11 C110 1.365(4) . ?
N11 C92 1.422(4) . ?
C41 C51 1.387(4) . ?
C42 C89 1.386(4) . ?
C42 C122 1.397(5) . ?
C43 C102 1.405(4) . ?
N21 C79 1.369(4) . ?
N21 C44 1.423(4) . ?
C45 C51 1.382(5) . ?
C45 C47 1.390(5) . ?
C46 C47 1.401(4) . ?
C48 C104 1.389(4) . ?
C48 C59 1.395(4) . ?
C49 C96 1.376(5) . ?
C49 C122 1.398(5) . ?
C50 C68 1.392(5) . ?
C50 C61 1.398(5) . ?
C52 C95 1.393(5) . ?
C53 C99 1.394(4) . ?
C53 C57 1.397(4) . ?
C54 C56 1.387(5) . ?
C54 C93 1.395(4) . ?
C55 C73 1.385(5) . ?
C55 C76 1.401(4) . ?
C56 C87 1.373(6) . ?
C57 C62 1.398(4) . ?
C59 C81 1.389(5) . ?
C60 C68 1.386(5) . ?
C61 C82 1.384(5) . ?
C62 C117 1.391(5) . ?
C63 C109 1.381(5) . ?
C63 C92 1.391(4) . ?
C64 C107 1.375(5) . ?
C64 C104 1.393(5) . ?
C66 C78 1.383(5) . ?
C67 C95 1.388(5) . ?
C67 C128 1.390(5) . ?
C69 C111 1.390(5) . ?
C70 C103 1.394(5) . ?
C71 C96 1.387(5) . ?
C71 C89 1.410(4) . ?
C72 C91 1.393(4) . ?
C73 C126 1.380(5) . ?
C77 C84 1.391(5) . ?
C78 C114 1.389(5) . ?
C79 C102 1.361(5) . ?
C80 C129 1.396(5) . ?
C81 C107 1.367(5) . ?
C83 C111 1.495(5) . ?
C84 C115 1.380(5) . ?
C85 C128 1.390(5) . ?
C87 C116 1.400(5) . ?
C88 C113 1.387(5) . ?
C90 C110 1.364(5) . ?
C92 C105 1.389(4) . ?
C93 C94 1.401(4) . ?
C94 C116 1.389(5) . ?
C97 C114 1.400(4) . ?
C97 C124 1.497(5) . ?
C99 C130 1.390(5) . ?
C101 C108 1.381(5) . ?
C101 C111 1.394(5) . ?
C103 C132 1.375(6) . ?
C105 C120 1.395(5) . ?
C106 C125 1.380(5) . ?
C108 C44 1.393(4) . ?
C109 C121 1.400(5) . ?
C113 C129 1.386(5) . ?
C117 C130 1.394(5) . ?
C119 C121 1.486(5) . ?
C120 C121 1.382(5) . ?
C125 C132 1.392(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
N13 Cu1 N12 78.58(9) . . ?
N13 Cu1 P11 121.44(7) . . ?
N12 Cu1 P11 121.12(7) . . ?
N13 Cu1 P12 106.83(7) . . ?
N12 Cu1 P12 109.69(7) . . ?
P11 Cu1 P12 113.96(3) . . ?
C25 O1 C72 116.9(2) . . ?
F3 B1 F4 110.1(3) . . ?
F3 B1 F1 109.8(3) . . ?
F4 B1 F1 109.7(3) . . ?
F3 B1 F2 110.0(3) . . ?
F4 B1 F2 108.7(3) . . ?
F1 B1 F2 108.6(3) . . ?
N23 Cu2 N22 78.82(10) . . ?
N23 Cu2 P21 121.07(7) . . ?
N22 Cu2 P21 120.58(7) . . ?
N23 Cu2 P22 106.23(7) . . ?
N22 Cu2 P22 108.76(7) . . ?
P21 Cu2 P22 115.55(3) . . ?
C53 O2 C27 118.1(2) . . ?
F8 B2 F5 110.0(3) . . ?
F8 B2 F7 109.8(3) . . ?
F5 B2 F7 109.9(3) . . ?
F8 B2 F6 110.2(3) . . ?
F5 B2 F6 109.0(3) . . ?
F7 B2 F6 108.0(2) . . ?
C30 P21 C24 103.85(13) . . ?
C30 P21 C28 101.10(13) . . ?
C24 P21 C28 102.85(13) . . ?
C30 P21 Cu2 115.89(10) . . ?
C24 P21 Cu2 113.93(9) . . ?
C28 P21 Cu2 117.26(9) . . ?
C57 P22 C48 102.47(14) . . ?
C57 P22 C94 103.83(14) . . ?
C48 P22 C94 102.54(14) . . ?
C57 P22 Cu2 114.83(10) . . ?
C48 P22 Cu2 117.57(10) . . ?
C94 P22 Cu2 113.80(10) . . ?
C89 P11 C37 103.83(13) . . ?
C89 P11 C19 101.38(13) . . ?
C37 P11 C19 102.30(13) . . ?
C89 P11 Cu1 116.73(9) . . ?
C37 P11 Cu1 113.46(9) . . ?
C19 P11 Cu1 117.13(9) . . ?
C39 P12 C20 101.74(14) . . ?
C39 P12 C70 105.94(14) . . ?
C20 P12 C70 102.15(13) . . ?
C39 P12 Cu1 112.44(10) . . ?
C20 P12 Cu1 119.56(10) . . ?
C70 P12 Cu1 113.44(11) . . ?
C97 N23 C26 118.7(3) . . ?
C97 N23 Cu2 127.2(2) . . ?
C26 N23 Cu2 112.5(2) . . ?
C21 N13 C76 118.0(3) . . ?
C21 N13 Cu1 128.0(2) . . ?
C76 N13 Cu1 112.57(19) . . ?
C77 C12 C24 121.4(3) . . ?
C43 N22 N21 105.0(2) . . ?
C43 N22 Cu2 109.6(2) . . ?
N21 N22 Cu2 143.3(2) . . ?
C33 N12 N11 105.1(2) . . ?
C33 N12 Cu1 110.25(18) . . ?
N11 N12 Cu1 141.8(2) . . ?
C36 C18 C91 119.9(3) . . ?
C22 C19 C72 117.5(3) . . ?
C22 C19 P11 122.4(2) . . ?
C72 C19 P11 120.0(2) . . ?
C82 C20 C60 118.7(3) . . ?
C82 C20 P12 119.1(2) . . ?
C60 C20 P12 122.2(2) . . ?
N13 C21 C126 122.4(3) . . ?
N13 C21 C98 117.1(3) . . ?
C126 C21 C98 120.4(3) . . ?
C36 C22 C19 121.0(3) . . ?
C31 C23 C32 120.3(3) . . ?
C12 C24 C34 118.5(3) . . ?
C12 C24 P21 119.5(2) . . ?
C34 C24 P21 121.7(2) . . ?
O1 C25 C88 123.4(3) . . ?
O1 C25 C39 115.7(3) . . ?
C88 C25 C39 120.8(3) . . ?
N23 C26 C66 122.2(3) . . ?
N23 C26 C43 116.4(3) . . ?
C66 C26 C43 121.3(3) . . ?
C74 C27 O2 119.2(3) . . ?
C74 C27 C28 122.5(3) . . ?
O2 C27 C28 118.2(2) . . ?
C32 C28 C27 117.1(3) . . ?
C32 C28 P21 121.8(2) . . ?
C27 C28 P21 121.1(2) . . ?
C85 C30 C52 119.2(3) . . ?
C85 C30 P21 118.9(2) . . ?
C52 C30 P21 121.9(2) . . ?
C23 C31 C74 120.2(3) . . ?
C23 C32 C28 120.8(3) . . ?
N12 C33 C90 110.8(3) . . ?
N12 C33 C76 119.2(3) . . ?
C90 C33 C76 129.9(3) . . ?
C115 C34 C24 120.2(3) . . ?
C70 C35 C106 120.2(3) . . ?
C18 C36 C22 120.5(3) . . ?
C46 C37 C41 119.0(3) . . ?
C46 C37 P11 121.6(2) . . ?
C41 C37 P11 119.3(2) . . ?
C44 C38 C69 118.3(3) . . ?
C80 C39 C25 118.3(3) . . ?
C80 C39 P12 124.0(2) . . ?
C25 C39 P12 117.3(2) . . ?
N12 N11 C110 111.6(3) . . ?
N12 N11 C92 122.2(2) . . ?
C110 N11 C92 126.0(2) . . ?
C51 C41 C37 120.1(3) . . ?
C89 C42 C122 120.4(3) . . ?
N22 C43 C102 111.1(3) . . ?
N22 C43 C26 119.5(3) . . ?
C102 C43 C26 129.4(3) . . ?
N22 N21 C79 111.4(3) . . ?
N22 N21 C44 123.3(2) . . ?
C79 N21 C44 125.1(3) . . ?
C51 C45 C47 120.5(3) . . ?
C37 C46 C47 120.6(3) . . ?
C45 C47 C46 119.4(3) . . ?
C104 C48 C59 119.1(3) . . ?
C104 C48 P22 122.8(2) . . ?
C59 C48 P22 118.1(2) . . ?
C96 C49 C122 119.2(3) . . ?
C68 C50 C61 119.7(3) . . ?
C45 C51 C41 120.3(3) . . ?
C95 C52 C30 120.1(3) . . ?
O2 C53 C99 123.5(3) . . ?
O2 C53 C57 114.9(3) . . ?
C99 C53 C57 121.6(3) . . ?
C56 C54 C93 120.1(3) . . ?
C73 C55 C76 118.9(3) . . ?
C87 C56 C54 119.9(3) . . ?
C53 C57 C62 118.0(3) . . ?
C53 C57 P22 117.9(2) . . ?
C62 C57 P22 123.9(2) . . ?
C81 C59 C48 120.1(3) . . ?
C68 C60 C20 120.2(3) . . ?
C82 C61 C50 119.9(3) . . ?
C117 C62 C57 121.5(3) . . ?
C109 C63 C92 118.9(3) . . ?
C107 C64 C104 120.0(3) . . ?
C78 C66 C26 118.9(3) . . ?
C95 C67 C128 120.3(3) . . ?
C60 C68 C50 120.4(3) . . ?
C111 C69 C38 120.7(3) . . ?
C35 C70 C103 119.7(3) . . ?
C35 C70 P12 116.3(2) . . ?
C103 C70 P12 124.0(3) . . ?
C96 C71 C89 119.8(3) . . ?
C91 C72 C19 121.9(3) . . ?
C91 C72 O1 118.7(3) . . ?
C19 C72 O1 119.4(2) . . ?
C126 C73 C55 118.6(3) . . ?
C27 C74 C31 119.0(3) . . ?
N13 C76 C55 122.5(3) . . ?
N13 C76 C33 116.2(3) . . ?
C55 C76 C33 121.3(3) . . ?
C84 C77 C12 118.7(3) . . ?
C66 C78 C114 118.7(3) . . ?
C102 C79 N21 107.0(3) . . ?
C129 C80 C39 121.1(3) . . ?
C107 C81 C59 120.1(3) . . ?
C61 C82 C20 121.2(3) . . ?
F11 C83 F9 108.3(3) . . ?
F11 C83 F10 105.0(3) . . ?
F9 C83 F10 105.6(3) . . ?
F11 C83 C111 113.6(3) . . ?
F9 C83 C111 113.1(3) . . ?
F10 C83 C111 110.7(3) . . ?
C115 C84 C77 120.7(3) . . ?
C30 C85 C128 120.6(3) . . ?
C56 C87 C116 120.8(3) . . ?
C113 C88 C25 119.4(3) . . ?
C42 C89 C71 119.1(3) . . ?
C42 C89 P11 119.7(2) . . ?
C71 C89 P11 121.2(2) . . ?
C110 C90 C33 105.2(3) . . ?
C18 C91 C72 119.2(3) . . ?
C105 C92 C63 121.6(3) . . ?
C105 C92 N11 119.8(3) . . ?
C63 C92 N11 118.5(3) . . ?
C54 C93 C94 120.2(3) . . ?
C116 C94 C93 119.2(3) . . ?
C116 C94 P22 124.0(2) . . ?
C93 C94 P22 116.8(2) . . ?
C67 C95 C52 119.9(3) . . ?
C49 C96 C71 121.2(3) . . ?
N23 C97 C114 121.7(3) . . ?
N23 C97 C124 117.4(3) . . ?
C114 C97 C124 120.8(3) . . ?
C130 C99 C53 118.9(3) . . ?
C108 C101 C111 119.7(3) . . ?
C79 C102 C43 105.6(3) . . ?
C132 C103 C70 119.2(3) . . ?
C48 C104 C64 120.0(3) . . ?
C92 C105 C120 119.0(3) . . ?
C125 C106 C35 120.3(3) . . ?
C81 C107 C64 120.6(3) . . ?
C101 C108 C44 119.8(3) . . ?
C63 C109 C121 120.1(3) . . ?
C90 C110 N11 107.3(3) . . ?
C69 C111 C101 120.1(3) . . ?
C69 C111 C83 118.8(3) . . ?
C101 C111 C83 121.1(3) . . ?
C129 C113 C88 121.1(3) . . ?
C78 C114 C97 119.6(3) . . ?
C84 C115 C34 120.4(3) . . ?
C94 C116 C87 119.9(3) . . ?
C62 C117 C130 119.1(3) . . ?
F14 C119 F13 108.5(4) . . ?
F14 C119 F12 109.0(5) . . ?
F13 C119 F12 101.5(4) . . ?
F14 C119 C121 113.7(4) . . ?
F13 C119 C121 113.6(3) . . ?
F12 C119 C121 109.8(4) . . ?
C121 C120 C105 119.7(3) . . ?
C120 C121 C109 120.6(3) . . ?
C120 C121 C119 120.1(3) . . ?
C109 C121 C119 119.3(3) . . ?
C42 C122 C49 120.2(3) . . ?
C38 C44 C108 121.3(3) . . ?
C38 C44 N21 119.0(3) . . ?
C108 C44 N21 119.7(3) . . ?
C106 C125 C132 118.9(3) . . ?
C73 C126 C21 119.4(3) . . ?
C67 C128 C85 119.9(3) . . ?
C113 C129 C80 119.3(3) . . ?
C99 C130 C117 120.9(3) . . ?
C103 C132 C125 121.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        71.20
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.072
