# 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 1034650'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H42 B Cl0 Cu F4 N4 O P2'
_chemical_formula_sum            'C55 H42 B Cl0 Cu F4 N4 O P2'
_chemical_formula_weight         987.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   20.846(5)
_cell_length_b                   17.594(5)
_cell_length_c                   29.817(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.721(5)
_cell_angle_gamma                90.00
_cell_volume                     10935(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14793
_cell_measurement_theta_min      2.0312
_cell_measurement_theta_max      27.5787

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4064
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9092
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39802
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9524
_reflns_number_gt                8828
_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)+(0.1886P)²+22.8301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9524
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0946
_refine_ls_wR_factor_ref         0.3088
_refine_ls_wR_factor_gt          0.3033
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.009

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 0.20669(3) 0.46964(3) 0.123424(19) 0.0498(3) Uani 1 1 d . . .
P2 P 0.24265(6) 0.56598(7) 0.16774(4) 0.0506(4) Uani 1 1 d . . .
P3 P 0.20416(6) 0.49810(8) 0.04825(4) 0.0517(4) Uani 1 1 d . . .
O1 O 0.17338(17) 0.6405(2) 0.09720(12) 0.0579(9) Uani 1 1 d . . .
N1 N 0.0792(2) 0.2946(3) 0.12947(17) 0.0606(11) Uani 1 1 d . . .
N2 N 0.0277(2) 0.3424(3) 0.12684(17) 0.0625(11) Uani 1 1 d . . .
N3 N 0.11960(18) 0.4081(2) 0.13686(14) 0.0488(9) Uani 1 1 d . . .
N4 N 0.2436(2) 0.3582(2) 0.13385(16) 0.0550(10) Uani 1 1 d . . .
C1 C 0.1169(4) 0.7132(5) 0.2282(3) 0.099(2) Uani 1 1 d . . .
H1A H 0.1059 0.7643 0.2263 0.118 Uiso 1 1 calc R . .
C2 C 0.3595(6) 0.5519(9) 0.2791(4) 0.163(6) Uani 1 1 d . . .
H2A H 0.3587 0.5680 0.3088 0.195 Uiso 1 1 calc R . .
C4 C 0.1325(2) 0.3342(3) 0.13636(18) 0.0536(12) Uani 1 1 d . . .
C5 C 0.0545(2) 0.4108(3) 0.13118(17) 0.0519(11) Uani 1 1 d . . .
C8 C 0.1982(2) 0.3057(3) 0.14342(19) 0.0546(12) Uani 1 1 d . . .
C9 C 0.3085(3) 0.5467(3) 0.20712(19) 0.0603(13) Uani 1 1 d . . .
C10 C 0.1844(3) 0.4167(3) 0.01319(17) 0.0560(12) Uani 1 1 d . . .
C11 C 0.1409(2) 0.6366(3) 0.05602(18) 0.0564(12) Uani 1 1 d . . .
C12 C 0.1469(3) 0.5714(3) 0.02986(18) 0.0586(13) Uani 1 1 d . . .
C13 C 0.0160(3) 0.4815(3) 0.12965(17) 0.0535(12) Uani 1 1 d . . .
C14 C 0.2807(3) 0.5311(3) 0.02671(19) 0.0571(13) Uani 1 1 d . . .
C15 C 0.2728(3) 0.6446(3) 0.13397(19) 0.0572(12) Uani 1 1 d . . .
C16 C 0.1812(3) 0.6083(3) 0.20277(18) 0.0601(13) Uani 1 1 d . . .
C17 C -0.0505(3) 0.4772(4) 0.1237(2) 0.0746(17) Uani 1 1 d . . .
H17A H -0.0711 0.4304 0.1228 0.089 Uiso 1 1 calc R . .
C18 C 0.2131(3) 0.2339(3) 0.1593(2) 0.0722(16) Uani 1 1 d . . .
H18A H 0.1809 0.1988 0.1649 0.087 Uiso 1 1 calc R . .
C20 C 0.2547(3) 0.7245(4) 0.0683(2) 0.0752(16) Uani 1 1 d . . .
H20A H 0.2278 0.7411 0.0451 0.090 Uiso 1 1 calc R . .
C21 C 0.3350(3) 0.6745(4) 0.1376(2) 0.0754(17) Uani 1 1 d . . .
H21A H 0.3625 0.6577 0.1603 0.091 Uiso 1 1 calc R . .
C22 C 0.3574(3) 0.4992(4) 0.1943(3) 0.0791(18) Uani 1 1 d . . .
H22A H 0.3580 0.4812 0.1650 0.095 Uiso 1 1 calc R . .
C23 C 0.0453(3) 0.5516(3) 0.1328(2) 0.0635(14) Uani 1 1 d . . .
H23A H 0.0895 0.5545 0.1370 0.076 Uiso 1 1 calc R . .
C24 C 0.2338(3) 0.6710(3) 0.09863(19) 0.0577(12) Uani 1 1 d . . .
C25 C 0.0992(3) 0.6961(4) 0.0450(2) 0.0715(16) Uani 1 1 d . . .
H25A H 0.0954 0.7382 0.0637 0.086 Uiso 1 1 calc R . .
C26 C 0.0092(3) 0.6181(4) 0.1297(2) 0.0726(16) Uani 1 1 d . . .
H26A H 0.0290 0.6652 0.1330 0.087 Uiso 1 1 calc R . .
C27 C 0.3232(3) 0.2672(4) 0.1565(2) 0.0736(16) Uani 1 1 d . . .
H27A H 0.3664 0.2557 0.1606 0.088 Uiso 1 1 calc R . .
C28 C 0.0698(3) 0.2146(3) 0.1197(2) 0.0691(16) Uani 1 1 d . . .
C30 C 0.3051(3) 0.3366(3) 0.1398(2) 0.0634(14) Uani 1 1 d . . .
H30A H 0.3371 0.3709 0.1323 0.076 Uiso 1 1 calc R . .
C31 C 0.1085(3) 0.5676(4) -0.0085(2) 0.0725(16) Uani 1 1 d . . .
H31A H 0.1103 0.5247 -0.0267 0.087 Uiso 1 1 calc R . .
C32 C 0.4057(4) 0.4776(5) 0.2239(3) 0.099(3) Uani 1 1 d . . .
H32A H 0.4369 0.4431 0.2152 0.119 Uiso 1 1 calc R . .
C33 C 0.2775(3) 0.2152(4) 0.1668(3) 0.0803(19) Uani 1 1 d . . .
H33A H 0.2888 0.1681 0.1786 0.096 Uiso 1 1 calc R . .
C34 C 0.3556(4) 0.7290(4) 0.1076(3) 0.094(2) Uani 1 1 d . . .
H34A H 0.3965 0.7495 0.1111 0.113 Uiso 1 1 calc R . .
C35 C 0.1479(3) 0.5598(5) 0.2313(2) 0.0809(18) Uani 1 1 d . . .
H35A H 0.1576 0.5082 0.2323 0.097 Uiso 1 1 calc R . .
C37 C 0.0673(3) 0.6269(5) -0.0204(2) 0.0831(19) Uani 1 1 d . . .
H37A H 0.0421 0.6229 -0.0462 0.100 Uiso 1 1 calc R . .
C38 C 0.3357(3) 0.5119(5) 0.0496(2) 0.084(2) Uani 1 1 d . . .
H38A H 0.3332 0.4841 0.0760 0.101 Uiso 1 1 calc R . .
C40 C 0.2288(3) 0.3830(4) -0.0156(3) 0.088(2) Uani 1 1 d . . .
H40A H 0.2688 0.4052 -0.0196 0.106 Uiso 1 1 calc R . .
C41 C 0.2127(4) 0.3156(5) -0.0381(3) 0.106(3) Uani 1 1 d . . .
H41A H 0.2434 0.2921 -0.0557 0.127 Uiso 1 1 calc R . .
C42 C -0.0547(4) 0.6141(4) 0.1220(2) 0.083(2) Uani 1 1 d . . .
H42A H -0.0786 0.6584 0.1184 0.099 Uiso 1 1 calc R . .
C43 C 0.1553(4) 0.2844(4) -0.0353(3) 0.086(2) Uani 1 1 d . . .
H43A H 0.1453 0.2410 -0.0518 0.104 Uiso 1 1 calc R . .
C44 C 0.2856(3) 0.5725(4) -0.0131(3) 0.0810(19) Uani 1 1 d . . .
H44A H 0.2487 0.5863 -0.0289 0.097 Uiso 1 1 calc R . .
C46 C 0.1257(3) 0.3822(5) 0.0158(3) 0.086(2) Uani 1 1 d . . .
H46A H 0.0945 0.4036 0.0339 0.103 Uiso 1 1 calc R . .
C47 C 0.3172(4) 0.7534(4) 0.0728(3) 0.092(2) Uani 1 1 d . . .
H47A H 0.3325 0.7889 0.0525 0.110 Uiso 1 1 calc R . .
C48 C 0.0186(4) 0.0955(5) 0.1337(3) 0.097(3) Uani 1 1 d . . .
H48A H -0.0104 0.0663 0.1498 0.117 Uiso 1 1 calc R . .
C51 C -0.0849(4) 0.5437(5) 0.1194(3) 0.095(2) Uani 1 1 d . . .
H51A H -0.1290 0.5415 0.1146 0.114 Uiso 1 1 calc R . .
C54 C 0.0636(3) 0.6908(5) 0.0054(3) 0.0819(19) Uani 1 1 d . . .
H54A H 0.0373 0.7308 -0.0035 0.098 Uiso 1 1 calc R . .
C55 C 0.1024(4) 0.1829(4) 0.0851(3) 0.097(2) Uani 1 1 d . . .
H55A H 0.1302 0.2117 0.0678 0.117 Uiso 1 1 calc R . .
C56 C 0.0854(4) 0.6673(7) 0.2567(3) 0.102(3) Uani 1 1 d . . .
H56A H 0.0540 0.6871 0.2752 0.123 Uiso 1 1 calc R . .
C57 C 0.3956(4) 0.5337(6) 0.0335(3) 0.107(3) Uani 1 1 d . . .
H57A H 0.4328 0.5202 0.0492 0.128 Uiso 1 1 calc R . .
C58 C 0.3458(4) 0.5933(4) -0.0292(3) 0.093(2) Uani 1 1 d . . .
H58A H 0.3487 0.6197 -0.0561 0.112 Uiso 1 1 calc R . .
C59 C 0.0273(3) 0.1722(4) 0.1443(3) 0.0810(18) Uani 1 1 d . . .
H59A H 0.0048 0.1943 0.1677 0.097 Uiso 1 1 calc R . .
C60 C 0.3998(4) 0.5754(5) -0.0059(3) 0.100(3) Uani 1 1 d . . .
H60A H 0.4396 0.5910 -0.0162 0.120 Uiso 1 1 calc R . .
C61 C 0.0524(4) 0.0629(5) 0.0995(4) 0.106(3) Uani 1 1 d . . .
H61A H 0.0468 0.0117 0.0928 0.128 Uiso 1 1 calc R . .
C62 C 0.1110(4) 0.3161(5) -0.0080(3) 0.097(2) Uani 1 1 d . . .
H62A H 0.0709 0.2937 -0.0051 0.116 Uiso 1 1 calc R . .
C63 C 0.4070(4) 0.5070(7) 0.2654(3) 0.123(4) Uani 1 1 d . . .
H63A H 0.4411 0.4960 0.2846 0.148 Uiso 1 1 calc R . .
C64 C 0.1000(4) 0.5897(7) 0.2584(3) 0.109(3) Uani 1 1 d . . .
H64A H 0.0777 0.5579 0.2776 0.131 Uiso 1 1 calc R . .
C67 C 0.1650(3) 0.6852(4) 0.2021(2) 0.0804(18) Uani 1 1 d . . .
H67A H 0.1873 0.7181 0.1835 0.097 Uiso 1 1 calc R . .
C68 C 0.3116(4) 0.5748(7) 0.2499(3) 0.132(4) Uani 1 1 d . . .
H68A H 0.2811 0.6097 0.2593 0.158 Uiso 1 1 calc R . .
C69 C 0.0927(5) 0.1040(5) 0.0763(4) 0.121(3) Uani 1 1 d . . .
H69A H 0.1156 0.0809 0.0535 0.146 Uiso 1 1 calc R . .
B1 B 0.4918(5) 0.3509(5) 0.1204(5) 0.111(4) Uani 1 1 d . . .
F1 F 0.4759(4) 0.3037(5) 0.1531(4) 0.206(4) Uani 1 1 d . . .
F2 F 0.5519(3) 0.3596(5) 0.1128(4) 0.207(4) Uani 1 1 d . . .
F3 F 0.4536(3) 0.4148(3) 0.1195(3) 0.159(3) Uani 1 1 d . . .
F4 F 0.4701(8) 0.3092(10) 0.0872(7) 0.335(9) 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 N4 2.127(4) . ?
Cu1 N3 2.156(4) . ?
Cu1 P2 2.2706(14) . ?
Cu1 P3 2.2967(15) . ?
P2 C16 1.822(6) . ?
P2 C15 1.827(5) . ?
P2 C9 1.827(6) . ?
P3 C10 1.817(6) . ?
P3 C14 1.822(6) . ?
P3 C12 1.835(6) . ?
O1 C24 1.370(7) . ?
O1 C11 1.396(7) . ?
N1 C4 1.325(7) . ?
N1 N2 1.366(6) . ?
N1 C28 1.450(7) . ?
N2 C5 1.334(7) . ?
N3 C4 1.328(6) . ?
N3 C5 1.366(6) . ?
N4 C30 1.347(7) . ?
N4 C8 1.355(7) . ?
C1 C56 1.351(13) . ?
C1 C67 1.368(10) . ?
C2 C63 1.336(13) . ?
C2 C68 1.377(12) . ?
C4 C8 1.472(7) . ?
C5 C13 1.480(7) . ?
C8 C18 1.382(8) . ?
C9 C68 1.368(9) . ?
C9 C22 1.375(9) . ?
C10 C46 1.369(8) . ?
C10 C40 1.402(8) . ?
C11 C12 1.395(8) . ?
C11 C25 1.397(8) . ?
C12 C31 1.391(8) . ?
C13 C23 1.379(8) . ?
C13 C17 1.397(8) . ?
C14 C38 1.369(9) . ?
C14 C44 1.399(9) . ?
C15 C24 1.402(8) . ?
C15 C21 1.403(8) . ?
C16 C67 1.394(9) . ?
C16 C35 1.397(9) . ?
C17 C51 1.377(10) . ?
C18 C33 1.397(9) . ?
C20 C24 1.380(8) . ?
C20 C47 1.404(10) . ?
C21 C34 1.383(10) . ?
C22 C32 1.385(10) . ?
C23 C26 1.394(8) . ?
C25 C54 1.391(10) . ?
C26 C42 1.351(10) . ?
C27 C33 1.359(9) . ?
C27 C30 1.370(8) . ?
C28 C55 1.361(10) . ?
C28 C59 1.377(9) . ?
C31 C37 1.393(10) . ?
C32 C63 1.338(13) . ?
C34 C47 1.371(12) . ?
C35 C64 1.394(11) . ?
C37 C54 1.364(11) . ?
C38 C57 1.397(11) . ?
C40 C41 1.402(10) . ?
C41 C43 1.319(11) . ?
C42 C51 1.390(12) . ?
C43 C62 1.358(11) . ?
C44 C58 1.397(10) . ?
C46 C62 1.393(10) . ?
C48 C61 1.371(13) . ?
C48 C59 1.399(11) . ?
C55 C69 1.428(11) . ?
C56 C64 1.399(14) . ?
C57 C60 1.388(13) . ?
C58 C60 1.352(13) . ?
C61 C69 1.311(14) . ?
B1 F2 1.285(11) . ?
B1 F4 1.310(17) . ?
B1 F1 1.326(14) . ?
B1 F3 1.378(11) . ?

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
N4 Cu1 N3 79.27(16) . . ?
N4 Cu1 P2 119.13(13) . . ?
N3 Cu1 P2 122.64(12) . . ?
N4 Cu1 P3 110.32(13) . . ?
N3 Cu1 P3 106.36(12) . . ?
P2 Cu1 P3 114.12(6) . . ?
C16 P2 C15 104.8(3) . . ?
C16 P2 C9 103.6(3) . . ?
C15 P2 C9 103.5(3) . . ?
C16 P2 Cu1 114.17(18) . . ?
C15 P2 Cu1 110.96(18) . . ?
C9 P2 Cu1 118.36(19) . . ?
C10 P3 C14 104.0(2) . . ?
C10 P3 C12 103.8(3) . . ?
C14 P3 C12 103.9(3) . . ?
C10 P3 Cu1 113.08(18) . . ?
C14 P3 Cu1 113.8(2) . . ?
C12 P3 Cu1 116.84(18) . . ?
C24 O1 C11 118.8(4) . . ?
C4 N1 N2 110.1(4) . . ?
C4 N1 C28 130.7(5) . . ?
N2 N1 C28 118.8(4) . . ?
C5 N2 N1 102.8(4) . . ?
C4 N3 C5 103.5(4) . . ?
C4 N3 Cu1 108.6(3) . . ?
C5 N3 Cu1 142.8(3) . . ?
C30 N4 C8 116.4(5) . . ?
C30 N4 Cu1 128.4(4) . . ?
C8 N4 Cu1 114.0(3) . . ?
C56 C1 C67 120.5(8) . . ?
C63 C2 C68 120.8(9) . . ?
N1 C4 N3 110.3(4) . . ?
N1 C4 C8 128.3(5) . . ?
N3 C4 C8 121.4(4) . . ?
N2 C5 N3 113.3(4) . . ?
N2 C5 C13 121.9(5) . . ?
N3 C5 C13 124.8(5) . . ?
N4 C8 C18 122.7(5) . . ?
N4 C8 C4 112.8(4) . . ?
C18 C8 C4 124.4(5) . . ?
C68 C9 C22 116.9(6) . . ?
C68 C9 P2 123.9(5) . . ?
C22 C9 P2 119.2(4) . . ?
C46 C10 C40 116.4(6) . . ?
C46 C10 P3 120.9(4) . . ?
C40 C10 P3 122.6(5) . . ?
C12 C11 O1 119.0(5) . . ?
C12 C11 C25 123.1(5) . . ?
O1 C11 C25 117.6(5) . . ?
C11 C12 C31 116.4(5) . . ?
C11 C12 P3 118.3(4) . . ?
C31 C12 P3 125.3(5) . . ?
C23 C13 C17 119.6(5) . . ?
C23 C13 C5 120.7(5) . . ?
C17 C13 C5 119.7(5) . . ?
C38 C14 C44 118.7(6) . . ?
C38 C14 P3 118.6(5) . . ?
C44 C14 P3 122.7(5) . . ?
C24 C15 C21 117.4(5) . . ?
C24 C15 P2 117.7(4) . . ?
C21 C15 P2 124.4(5) . . ?
C67 C16 C35 118.6(6) . . ?
C67 C16 P2 124.1(5) . . ?
C35 C16 P2 117.3(5) . . ?
C51 C17 C13 118.7(7) . . ?
C8 C18 C33 118.8(6) . . ?
C24 C20 C47 118.9(7) . . ?
C34 C21 C15 120.3(7) . . ?
C9 C22 C32 121.6(7) . . ?
C13 C23 C26 120.5(6) . . ?
O1 C24 C20 123.0(5) . . ?
O1 C24 C15 114.6(5) . . ?
C20 C24 C15 122.3(6) . . ?
C54 C25 C11 118.1(6) . . ?
C42 C26 C23 119.9(7) . . ?
C33 C27 C30 119.4(6) . . ?
C55 C28 C59 120.9(6) . . ?
C55 C28 N1 118.9(6) . . ?
C59 C28 N1 120.3(6) . . ?
N4 C30 C27 123.9(6) . . ?
C37 C31 C12 121.4(7) . . ?
C63 C32 C22 119.3(8) . . ?
C27 C33 C18 118.6(6) . . ?
C47 C34 C21 121.6(7) . . ?
C16 C35 C64 119.1(8) . . ?
C54 C37 C31 120.8(6) . . ?
C14 C38 C57 120.6(7) . . ?
C10 C40 C41 119.7(7) . . ?
C43 C41 C40 122.2(7) . . ?
C26 C42 C51 120.0(6) . . ?
C41 C43 C62 119.4(7) . . ?
C14 C44 C58 120.3(7) . . ?
C10 C46 C62 122.1(6) . . ?
C34 C47 C20 119.5(6) . . ?
C61 C48 C59 120.3(7) . . ?
C17 C51 C42 121.1(7) . . ?
C37 C54 C25 120.1(6) . . ?
C28 C55 C69 117.8(8) . . ?
C1 C56 C64 119.9(7) . . ?
C60 C57 C38 120.1(8) . . ?
C60 C58 C44 120.5(8) . . ?
C28 C59 C48 119.0(8) . . ?
C58 C60 C57 119.8(7) . . ?
C69 C61 C48 120.1(8) . . ?
C43 C62 C46 120.1(7) . . ?
C32 C63 C2 120.4(8) . . ?
C56 C64 C35 120.4(8) . . ?
C1 C67 C16 121.4(7) . . ?
C9 C68 C2 120.7(8) . . ?
C61 C69 C55 122.0(10) . . ?
F2 B1 F4 105.1(12) . . ?
F2 B1 F1 117.1(12) . . ?
F4 B1 F1 96.8(12) . . ?
F2 B1 F3 117.6(8) . . ?
F4 B1 F3 104.4(13) . . ?
F1 B1 F3 112.2(8) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.134
####################################################################### 
# 
# 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 1034651'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H52 B Cu F4 N5 O1.50 P2'
_chemical_formula_sum            'C68 H52 B Cu F4 N5 O1.50 P2'
_chemical_formula_weight         1175.44

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   P2(1)/c

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

_cell_length_a                   22.9549(10)
_cell_length_b                   21.3720(15)
_cell_length_c                   24.8432(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.602(4)
_cell_angle_gamma                90.00
_cell_volume                     11331.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00(11)
_cell_measurement_reflns_used    7939
_cell_measurement_theta_min      3.0090
_cell_measurement_theta_max      75.8190

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4856
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7091
_exptl_absorpt_correction_T_max  0.7502
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.00(11)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43988
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         68.50
_reflns_number_total             20725
_reflns_number_gt                12783
_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)+(0.1189P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20725
_refine_ls_number_parameters     1486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1956
_refine_ls_wR_factor_gt          0.1622
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_restrained_S_all      0.865
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.18000(2) 0.26885(3) 0.679644(19) 0.02557(15) Uani 1 1 d . . .
Cu2 Cu -0.31512(2) 0.24097(3) 0.683220(19) 0.02567(15) Uani 1 1 d . . .
P5 P -0.33233(4) 0.22977(5) 0.76812(3) 0.0259(2) Uani 1 1 d . . .
P3 P 0.16182(4) 0.29249(5) 0.76188(3) 0.0257(2) Uani 1 1 d . . .
P2 P 0.25336(4) 0.32874(5) 0.66534(3) 0.0262(2) Uani 1 1 d . . .
P4 P -0.23781(4) 0.18203(5) 0.67746(3) 0.0255(2) Uani 1 1 d . . .
O1 O 0.19396(11) 0.41446(13) 0.71893(9) 0.0277(6) Uani 1 1 d . . .
O2 O -0.29598(11) 0.10449(13) 0.73883(9) 0.0269(6) Uani 1 1 d . . .
N1 N 0.02625(13) 0.17731(15) 0.56824(11) 0.0250(7) Uani 1 1 d . . .
N2 N -0.00339(13) 0.23334(15) 0.54859(12) 0.0264(7) Uani 1 1 d . . .
N3 N 0.09480(13) 0.24982(15) 0.61083(11) 0.0242(7) Uani 1 1 d . . .
N4 N 0.18679(13) 0.17291(16) 0.67312(12) 0.0282(7) Uani 1 1 d . . .
N5 N -0.13936(13) -0.02648(16) 0.50634(12) 0.0306(8) Uani 1 1 d . . .
N6 N -0.50011(13) 0.26621(15) 0.55206(11) 0.0268(7) Uani 1 1 d . . .
N7 N -0.40294(13) 0.25559(16) 0.61926(11) 0.0260(7) Uani 1 1 d . . .
N8 N -0.31470(13) 0.33805(16) 0.67660(11) 0.0270(7) Uani 1 1 d . . .
N9 N -0.47462(13) 0.32336(16) 0.57092(12) 0.0283(7) Uani 1 1 d . . .
N10 N -0.65700(15) 0.50774(17) 0.47697(13) 0.0342(8) Uani 1 1 d . . .
C10 C 0.22990(15) 0.29185(19) 0.82959(14) 0.0278(9) Uani 1 1 d . . .
C12 C -0.26798(16) 0.24332(19) 0.83684(14) 0.0275(9) Uani 1 1 d . . .
C16 C 0.29367(17) 0.37592(19) 0.73022(14) 0.0277(9) Uani 1 1 d . . .
C17 C 0.07786(16) 0.3779(2) 0.78357(15) 0.0311(9) Uani 1 1 d . . .
H17A H 0.0614 0.3435 0.7961 0.037 Uiso 1 1 calc R . .
C20 C -0.23309(16) 0.11312(19) 0.77369(14) 0.0278(9) Uani 1 1 d . . .
C21 C -0.36351(16) 0.15477(19) 0.78103(14) 0.0271(9) Uani 1 1 d . . .
C22 C 0.10738(16) 0.23875(19) 0.77555(15) 0.0278(9) Uani 1 1 d . . .
C23 C 0.22676(16) 0.3848(2) 0.60613(14) 0.0286(9) Uani 1 1 d . . .
C24 C -0.41590(16) 0.3163(2) 0.61090(13) 0.0265(9) Uani 1 1 d . . .
C25 C -0.25620(16) 0.11652(19) 0.62752(14) 0.0278(9) Uani 1 1 d . . .
C26 C 0.12575(17) 0.4805(2) 0.74618(14) 0.0328(10) Uani 1 1 d . . .
H26A H 0.1421 0.5150 0.7338 0.039 Uiso 1 1 calc R . .
C28 C 0.23665(15) 0.13611(19) 0.70227(14) 0.0276(9) Uani 1 1 d . . .
H28A H 0.2724 0.1551 0.7283 0.033 Uiso 1 1 calc R . .
C29 C -0.16015(16) 0.2112(2) 0.61496(15) 0.0330(10) Uani 1 1 d . . .
H29A H -0.1799 0.1786 0.5903 0.040 Uiso 1 1 calc R . .
C30 C 0.12753(16) 0.3690(2) 0.76441(13) 0.0287(9) Uani 1 1 d . . .
C32 C -0.36933(16) 0.36446(19) 0.64182(13) 0.0253(8) Uani 1 1 d . . .
C33 C 0.25737(16) 0.41033(19) 0.75302(14) 0.0287(9) Uani 1 1 d . . .
C34 C -0.21160(17) 0.2657(2) 0.83570(15) 0.0331(10) Uani 1 1 d . . .
H34A H -0.2080 0.2739 0.8003 0.040 Uiso 1 1 calc R . .
C35 C 0.35872(17) 0.3712(2) 0.76224(15) 0.0315(9) Uani 1 1 d . . .
H35A H 0.3843 0.3486 0.7477 0.038 Uiso 1 1 calc R . .
C37 C 0.39310(17) 0.2048(2) 0.67581(16) 0.0347(10) Uani 1 1 d . . .
H37A H 0.4148 0.1733 0.7010 0.042 Uiso 1 1 calc R . .
C39 C -0.01843(16) 0.08454(19) 0.59621(14) 0.0287(9) Uani 1 1 d . . .
H39A H 0.0051 0.0926 0.6350 0.034 Uiso 1 1 calc R . .
C40 C -0.13296(16) 0.15316(19) 0.78089(14) 0.0294(9) Uani 1 1 d . . .
H40A H -0.1075 0.1738 0.7649 0.035 Uiso 1 1 calc R . .
C41 C -0.09534(15) 0.02364(19) 0.52247(14) 0.0275(9) Uani 1 1 d . . .
C42 C -0.54448(16) 0.3801(2) 0.48845(14) 0.0307(9) Uani 1 1 d . . .
H42A H -0.5334 0.3532 0.4644 0.037 Uiso 1 1 calc R . .
C43 C -0.21297(17) 0.0697(2) 0.63050(14) 0.0326(9) Uani 1 1 d . . .
H43A H -0.1727 0.0722 0.6583 0.039 Uiso 1 1 calc R . .
C44 C -0.39064(16) 0.28840(19) 0.76625(14) 0.0264(9) Uani 1 1 d . . .
C46 C -0.20136(16) -0.0209(2) 0.46751(14) 0.0302(9) Uani 1 1 d . . .
C47 C 0.13536(15) 0.14400(19) 0.63547(13) 0.0248(8) Uani 1 1 d . . .
C48 C -0.37790(17) 0.4282(2) 0.63699(14) 0.0318(9) Uani 1 1 d . . .
H48A H -0.4156 0.4449 0.6120 0.038 Uiso 1 1 calc R . .
C49 C -0.12696(17) -0.0890(2) 0.52091(14) 0.0294(9) Uani 1 1 d . . .
C50 C -0.14488(16) 0.2728(2) 0.69946(15) 0.0309(9) Uani 1 1 d . . .
H50A H -0.1547 0.2817 0.7318 0.037 Uiso 1 1 calc R . .
C51 C -0.01210(15) 0.12190(18) 0.55359(15) 0.0262(8) Uani 1 1 d . . .
C52 C -0.26847(17) 0.3771(2) 0.70779(14) 0.0324(10) Uani 1 1 d . . .
H52A H -0.2308 0.3597 0.7320 0.039 Uiso 1 1 calc R . .
C53 C -0.37033(17) 0.3484(2) 0.78868(15) 0.0342(10) Uani 1 1 d . . .
H53A H -0.3283 0.3552 0.8108 0.041 Uiso 1 1 calc R . .
C54 C 0.15008(15) 0.4221(2) 0.74545(13) 0.0280(9) Uani 1 1 d . . .
C55 C -0.06015(15) 0.03464(19) 0.58094(14) 0.0276(9) Uani 1 1 d . . .
H55A H -0.0646 0.0088 0.6093 0.033 Uiso 1 1 calc R . .
C56 C -0.08795(16) 0.0616(2) 0.48004(14) 0.0304(9) Uani 1 1 d . . .
H56A H -0.1112 0.0536 0.4412 0.037 Uiso 1 1 calc R . .
C57 C 0.18394(17) 0.0430(2) 0.65735(14) 0.0296(9) Uani 1 1 d . . .
H57A H 0.1828 -0.0002 0.6527 0.036 Uiso 1 1 calc R . .
C58 C 0.23733(16) 0.0729(2) 0.69551(14) 0.0301(9) Uani 1 1 d . . .
H58A H 0.2730 0.0498 0.7161 0.036 Uiso 1 1 calc R . .
C59 C 0.32952(17) 0.2996(2) 0.60137(15) 0.0338(10) Uani 1 1 d . . .
H59A H 0.3087 0.3317 0.5764 0.041 Uiso 1 1 calc R . .
C60 C 0.38408(17) 0.4008(2) 0.81567(15) 0.0340(10) Uani 1 1 d . . .
H60A H 0.4268 0.3976 0.8370 0.041 Uiso 1 1 calc R . .
C61 C 0.07653(17) 0.4879(2) 0.76560(15) 0.0324(9) Uani 1 1 d . . .
H61A H 0.0597 0.5274 0.7660 0.039 Uiso 1 1 calc R . .
C62 C -0.27390(17) 0.4409(2) 0.70583(14) 0.0315(9) Uani 1 1 d . . .
H62A H -0.2407 0.4659 0.7283 0.038 Uiso 1 1 calc R . .
C63 C 0.15663(19) 0.4070(2) 0.50858(16) 0.0436(12) Uani 1 1 d . . .
H63A H 0.1233 0.3951 0.4754 0.052 Uiso 1 1 calc R . .
C64 C -0.17546(16) 0.2237(2) 0.66345(14) 0.0299(9) Uani 1 1 d . . .
C65 C -0.31642(18) 0.1122(2) 0.58482(15) 0.0372(10) Uani 1 1 d . . .
H65A H -0.3457 0.1435 0.5815 0.045 Uiso 1 1 calc R . .
C66 C -0.42869(17) 0.0891(2) 0.81497(16) 0.0354(10) Uani 1 1 d . . .
H66A H -0.4588 0.0852 0.8316 0.043 Uiso 1 1 calc R . .
C67 C 0.11787(18) 0.2112(2) 0.82933(15) 0.0388(11) Uani 1 1 d . . .
H67A H 0.1532 0.2224 0.8610 0.047 Uiso 1 1 calc R . .
C68 C 0.28257(17) 0.4408(2) 0.80618(15) 0.0312(9) Uani 1 1 d . . .
H68A H 0.2574 0.4645 0.8204 0.037 Uiso 1 1 calc R . .
C69 C -0.33877(15) 0.1000(2) 0.76659(13) 0.0280(9) Uani 1 1 d . . .
C70 C -0.32954(18) 0.4675(2) 0.66995(15) 0.0331(9) Uani 1 1 d . . .
H70A H -0.3345 0.5107 0.6679 0.040 Uiso 1 1 calc R . .
C71 C -0.44486(17) 0.1205(2) 0.62614(15) 0.0348(10) Uani 1 1 d . . .
H71A H -0.4158 0.1363 0.6604 0.042 Uiso 1 1 calc R . .
C72 C 0.31598(16) 0.2878(2) 0.65087(14) 0.0293(9) Uani 1 1 d . . .
C73 C -0.59009(17) 0.42543(19) 0.46562(14) 0.0314(9) Uani 1 1 d . . .
H73A H -0.6093 0.4297 0.4257 0.038 Uiso 1 1 calc R . .
C74 C -0.35857(17) 0.0416(2) 0.77501(15) 0.0310(9) Uani 1 1 d . . .
H74A H -0.3420 0.0061 0.7644 0.037 Uiso 1 1 calc R . .
C75 C 0.08545(15) 0.1884(2) 0.60544(13) 0.0265(9) Uani 1 1 d . . .
C76 C 0.01076(17) 0.1794(2) 0.73653(15) 0.0352(10) Uani 1 1 d . . .
H76A H -0.0258 0.1697 0.7056 0.042 Uiso 1 1 calc R . .
C77 C -0.49568(16) 0.3292(2) 0.72221(14) 0.0322(10) Uani 1 1 d . . .
H77A H -0.5379 0.3225 0.7007 0.039 Uiso 1 1 calc R . .
C78 C -0.18071(17) -0.1253(2) 0.49068(14) 0.0330(10) Uani 1 1 d . . .
C79 C -0.45606(16) 0.22630(19) 0.58239(13) 0.0266(9) Uani 1 1 d . . .
C80 C -0.07170(19) -0.1817(2) 0.56363(16) 0.0370(10) Uani 1 1 d . . .
H80A H -0.0357 -0.2016 0.5883 0.044 Uiso 1 1 calc R . .
C81 C -0.60708(17) 0.4640(2) 0.50125(16) 0.0339(10) Uani 1 1 d . . .
C82 C -0.65457(18) 0.5715(2) 0.48657(16) 0.0349(10) Uani 1 1 d . . .
C83 C 0.34664(18) 0.4347(2) 0.83727(15) 0.0367(10) Uani 1 1 d . . .
H83A H 0.3644 0.4538 0.8733 0.044 Uiso 1 1 calc R . .
C84 C -0.10026(17) 0.3087(2) 0.68859(16) 0.0360(10) Uani 1 1 d . . .
H84A H -0.0800 0.3411 0.7135 0.043 Uiso 1 1 calc R . .
C85 C -0.45357(16) 0.2804(2) 0.73148(13) 0.0276(9) Uani 1 1 d . . .
H85A H -0.4674 0.2418 0.7143 0.033 Uiso 1 1 calc R . .
C86 C 0.34906(17) 0.2400(2) 0.68817(16) 0.0323(9) Uani 1 1 d . . .
H86A H 0.3413 0.2318 0.7217 0.039 Uiso 1 1 calc R . .
C87 C -0.04641(16) 0.1111(2) 0.49490(14) 0.0293(9) Uani 1 1 d . . .
H87A H -0.0414 0.1365 0.4666 0.035 Uiso 1 1 calc R . .
C88 C 0.03959(16) 0.27523(19) 0.57524(13) 0.0261(9) Uani 1 1 d . . .
C89 C 0.2854(2) 0.3228(2) 0.92892(15) 0.0408(11) Uani 1 1 d . . .
H89A H 0.2873 0.3463 0.9610 0.049 Uiso 1 1 calc R . .
C90 C -0.16036(18) 0.2759(2) 0.88666(15) 0.0359(10) Uani 1 1 d . . .
H90A H -0.1229 0.2911 0.8854 0.043 Uiso 1 1 calc R . .
C91 C -0.19701(16) 0.14496(19) 0.74799(13) 0.0263(9) Uani 1 1 d . . .
C92 C 0.0490(2) 0.4487(2) 0.60090(16) 0.0459(12) Uani 1 1 d . . .
H92A H 0.0767 0.4778 0.6248 0.055 Uiso 1 1 calc R . .
C93 C -0.2893(2) 0.0148(2) 0.55129(16) 0.0395(11) Uani 1 1 d . . .
H93A H -0.3005 -0.0194 0.5264 0.047 Uiso 1 1 calc R . .
C94 C 0.05249(17) 0.2225(2) 0.72991(15) 0.0346(10) Uani 1 1 d . . .
H94A H 0.0437 0.2412 0.6940 0.041 Uiso 1 1 calc R . .
C95 C -0.71557(18) 0.4926(2) 0.43428(15) 0.0367(11) Uani 1 1 d . . .
C96 C 0.17621(18) 0.3680(2) 0.55630(15) 0.0362(10) Uani 1 1 d . . .
H96A H 0.1555 0.3304 0.5552 0.043 Uiso 1 1 calc R . .
C97 C -0.2216(2) 0.2411(2) 0.94112(16) 0.0488(13) Uani 1 1 d . . .
H97A H -0.2250 0.2330 0.9767 0.059 Uiso 1 1 calc R . .
C98 C -0.53116(17) 0.4151(2) 0.58477(14) 0.0330(10) Uani 1 1 d . . .
H98A H -0.5106 0.4119 0.6246 0.040 Uiso 1 1 calc R . .
C99 C 0.23248(19) 0.3258(2) 0.87819(14) 0.0367(10) Uani 1 1 d . . .
H99A H 0.1987 0.3507 0.8768 0.044 Uiso 1 1 calc R . .
C100 C 0.37364(17) 0.2641(2) 0.58887(16) 0.0380(11) Uani 1 1 d . . .
H10A H 0.3821 0.2723 0.5557 0.046 Uiso 1 1 calc R . .
C101 C 0.13251(16) 0.0800(2) 0.62657(14) 0.0313(9) Uani 1 1 d . . .
H10B H 0.0965 0.0618 0.6002 0.038 Uiso 1 1 calc R . .
C102 C 0.40496(17) 0.2164(2) 0.62599(16) 0.0363(10) Uani 1 1 d . . .
H10C H 0.4340 0.1921 0.6174 0.044 Uiso 1 1 calc R . .
C103 C 0.02456(16) 0.34257(19) 0.56916(13) 0.0278(9) Uani 1 1 d . . .
C104 C -0.29066(18) -0.0876(2) 0.42019(14) 0.0379(11) Uani 1 1 d . . .
H10D H -0.3092 -0.1269 0.4128 0.045 Uiso 1 1 calc R . .
C105 C -0.47546(18) 0.3880(2) 0.74477(15) 0.0377(11) Uani 1 1 d . . .
H10G H -0.5038 0.4210 0.7377 0.045 Uiso 1 1 calc R . .
C106 C 0.28057(19) 0.2539(2) 0.83263(16) 0.0407(11) Uani 1 1 d . . .
H10E H 0.2793 0.2310 0.8004 0.049 Uiso 1 1 calc R . .
C107 C -0.22819(17) -0.0811(2) 0.45714(14) 0.0337(10) Uani 1 1 d . . .
C108 C -0.57762(18) 0.4594(2) 0.56166(16) 0.0364(10) Uani 1 1 d . . .
H10H H -0.5892 0.4857 0.5858 0.044 Uiso 1 1 calc R . .
C109 C -0.23503(18) 0.0320(2) 0.44243(14) 0.0355(10) Uani 1 1 d . . .
H10F H -0.2169 0.0715 0.4497 0.043 Uiso 1 1 calc R . .
C110 C 0.25619(19) 0.4411(2) 0.60687(15) 0.0374(10) Uani 1 1 d . . .
H11A H 0.2901 0.4526 0.6397 0.045 Uiso 1 1 calc R . .
C111 C -0.40861(17) 0.1482(2) 0.80552(14) 0.0317(9) Uani 1 1 d . . .
H11F H -0.4256 0.1837 0.8158 0.038 Uiso 1 1 calc R . .
C112 C 0.05261(17) 0.4368(2) 0.78425(15) 0.0355(10) Uani 1 1 d . . .
H11B H 0.0197 0.4417 0.7972 0.043 Uiso 1 1 calc R . .
C113 C 0.02403(18) 0.1508(2) 0.79004(17) 0.0391(11) Uani 1 1 d . . .
H11C H -0.0026 0.1203 0.7947 0.047 Uiso 1 1 calc R . .
C114 C -0.16574(18) 0.2634(2) 0.93910(16) 0.0448(12) Uani 1 1 d . . .
H11G H -0.1317 0.2700 0.9733 0.054 Uiso 1 1 calc R . .
C115 C -0.51576(16) 0.3760(2) 0.54817(15) 0.0293(9) Uani 1 1 d . . .
C116 C -0.10746(16) 0.1305(2) 0.83720(14) 0.0333(10) Uani 1 1 d . . .
H11H H -0.0649 0.1356 0.8586 0.040 Uiso 1 1 calc R . .
C117 C -0.46886(16) 0.1589(2) 0.57833(14) 0.0297(9) Uani 1 1 d . . .
C118 C -0.0492(2) 0.4245(2) 0.52587(17) 0.0482(13) Uani 1 1 d . . .
H11D H -0.0881 0.4374 0.4999 0.058 Uiso 1 1 calc R . .
C119 C -0.03296(18) 0.3626(2) 0.52867(15) 0.0363(10) Uani 1 1 d . . .
H11E H -0.0601 0.3338 0.5037 0.044 Uiso 1 1 calc R . .
C120 C -0.41263(19) 0.3974(2) 0.77805(15) 0.0386(11) Uani 1 1 d . . .
H12D H -0.3988 0.4368 0.7933 0.046 Uiso 1 1 calc R . .
C122 C -0.33249(18) 0.0613(2) 0.54751(16) 0.0391(11) Uani 1 1 d . . .
H12E H -0.3727 0.0584 0.5197 0.047 Uiso 1 1 calc R . .
C123 C -0.20847(17) 0.0903(2) 0.82972(14) 0.0312(9) Uani 1 1 d . . .
H12F H -0.2336 0.0689 0.8456 0.037 Uiso 1 1 calc R . .
C124 C -0.75141(18) 0.5481(2) 0.41880(16) 0.0405(11) Uani 1 1 d . . .
C125 C -0.22910(19) 0.0194(2) 0.59261(15) 0.0361(10) Uani 1 1 d . . .
H12G H -0.1996 -0.0113 0.5949 0.043 Uiso 1 1 calc R . .
C126 C -0.27248(18) 0.2307(2) 0.89035(15) 0.0378(11) Uani 1 1 d . . .
H12H H -0.3097 0.2154 0.8919 0.045 Uiso 1 1 calc R . .
C127 C 0.2361(2) 0.4812(2) 0.55925(17) 0.0397(10) Uani 1 1 d . . .
H12A H 0.2559 0.5194 0.5606 0.048 Uiso 1 1 calc R . .
C128 C -0.07186(17) -0.1174(2) 0.55824(15) 0.0332(10) Uani 1 1 d . . .
H12B H -0.0366 -0.0938 0.5787 0.040 Uiso 1 1 calc R . .
C129 C 0.06529(18) 0.3860(2) 0.60504(15) 0.0353(10) Uani 1 1 d . . .
H12C H 0.1036 0.3731 0.6320 0.042 Uiso 1 1 calc R . .
C130 C 0.1863(2) 0.4636(2) 0.50983(17) 0.0438(12) Uani 1 1 d . . .
H13A H 0.1728 0.4897 0.4777 0.053 Uiso 1 1 calc R . .
C131 C -0.40375(17) 0.0363(2) 0.79967(16) 0.0365(10) Uani 1 1 d . . .
H13D H -0.4173 -0.0032 0.8059 0.044 Uiso 1 1 calc R . .
C132 C -0.7383(2) 0.4358(2) 0.40864(17) 0.0469(12) Uani 1 1 d . . .
H13E H -0.7146 0.3993 0.4194 0.056 Uiso 1 1 calc R . .
C133 C -0.71253(19) 0.5986(2) 0.45116(16) 0.0373(10) Uani 1 1 d . . .
C134 C -0.46369(19) 0.0587(2) 0.62350(18) 0.0417(11) Uani 1 1 d . . .
H13F H -0.4471 0.0331 0.6558 0.050 Uiso 1 1 calc R . .
C135 C -0.6051(2) 0.6081(2) 0.52091(16) 0.0397(11) Uani 1 1 d . . .
H13G H -0.5675 0.5902 0.5447 0.048 Uiso 1 1 calc R . .
C136 C 0.07704(19) 0.1682(2) 0.83614(17) 0.0441(12) Uani 1 1 d . . .
H13B H 0.0851 0.1503 0.8723 0.053 Uiso 1 1 calc R . .
C137 C -0.32429(18) -0.0356(2) 0.39495(16) 0.0458(13) Uani 1 1 d . . .
H13C H -0.3658 -0.0399 0.3701 0.055 Uiso 1 1 calc R . .
C138 C -0.6710(2) 0.6994(2) 0.48390(19) 0.0472(12) Uani 1 1 d . . .
H13H H -0.6761 0.7426 0.4839 0.057 Uiso 1 1 calc R . .
C139 C -0.5070(2) 0.0351(2) 0.57295(19) 0.0483(13) Uani 1 1 d . . .
H13I H -0.5206 -0.0061 0.5715 0.058 Uiso 1 1 calc R . .
C140 C -0.51171(18) 0.1348(2) 0.52662(16) 0.0376(11) Uani 1 1 d . . .
H14F H -0.5276 0.1602 0.4941 0.045 Uiso 1 1 calc R . .
C141 C -0.17889(19) -0.1902(2) 0.49568(15) 0.0371(10) Uani 1 1 d . . .
H14A H -0.2134 -0.2144 0.4745 0.044 Uiso 1 1 calc R . .
C142 C -0.29741(18) 0.0238(2) 0.40578(16) 0.0421(12) Uani 1 1 d . . .
H14B H -0.3214 0.0585 0.3883 0.051 Uiso 1 1 calc R . .
C143 C -0.08608(18) 0.2959(2) 0.63981(16) 0.0400(11) Uani 1 1 d . . .
H14G H -0.0566 0.3201 0.6317 0.048 Uiso 1 1 calc R . .
C145 C -0.11586(18) 0.2470(2) 0.60326(15) 0.0384(11) Uani 1 1 d . . .
H14H H -0.1061 0.2383 0.5709 0.046 Uiso 1 1 calc R . .
C146 C -0.7196(2) 0.6629(2) 0.45030(18) 0.0481(13) Uani 1 1 d . . .
H14I H -0.7572 0.6811 0.4270 0.058 Uiso 1 1 calc R . .
C147 C -0.1248(2) -0.2178(2) 0.53265(16) 0.0422(11) Uani 1 1 d . . .
H14C H -0.1232 -0.2610 0.5373 0.051 Uiso 1 1 calc R . .
C148 C 0.33302(19) 0.2500(2) 0.88365(18) 0.0488(13) Uani 1 1 d . . .
H14D H 0.3664 0.2243 0.8855 0.059 Uiso 1 1 calc R . .
C149 C 0.33550(18) 0.2845(2) 0.93153(15) 0.0436(12) Uani 1 1 d . . .
H14E H 0.3707 0.2821 0.9655 0.052 Uiso 1 1 calc R . .
C150 C -0.8120(2) 0.5453(3) 0.37641(18) 0.0492(13) Uani 1 1 d . . .
H15B H -0.8365 0.5812 0.3659 0.059 Uiso 1 1 calc R . .
C151 C -0.6137(2) 0.6727(2) 0.51846(18) 0.0466(12) Uani 1 1 d . . .
H15C H -0.5808 0.6985 0.5401 0.056 Uiso 1 1 calc R . .
C152 C -0.7976(2) 0.4355(3) 0.36623(19) 0.0561(14) Uani 1 1 d . . .
H15D H -0.8136 0.3982 0.3473 0.067 Uiso 1 1 calc R . .
C153 C -0.0082(2) 0.4681(2) 0.56144(16) 0.0499(14) Uani 1 1 d . . .
H15A H -0.0191 0.5102 0.5587 0.060 Uiso 1 1 calc R . .
C154 C -0.14530(18) 0.1003(2) 0.86172(15) 0.0362(10) Uani 1 1 d . . .
H15E H -0.1282 0.0866 0.8999 0.043 Uiso 1 1 calc R . .
C155 C -0.8345(2) 0.4897(3) 0.3508(2) 0.0561(15) Uani 1 1 d . . .
H15F H -0.8747 0.4875 0.3228 0.067 Uiso 1 1 calc R . .
C159 C -0.5304(2) 0.0732(2) 0.52406(18) 0.0490(13) Uani 1 1 d . . .
H15G H -0.5587 0.0569 0.4896 0.059 Uiso 1 1 calc R . .
B1 B 0.09591(19) -0.0912(3) 0.67902(18) 0.0355(12) Uani 1 1 d . . .
B2 B 0.4134(2) 0.3891(3) 0.31419(19) 0.0424(13) Uani 1 1 d . . .
F1 F 0.10820(15) -0.07148(15) 0.73489(10) 0.0689(10) Uani 1 1 d . . .
F2 F 0.15220(11) -0.09938(13) 0.67138(12) 0.0546(7) Uani 1 1 d . . .
F3 F 0.06112(10) -0.04643(13) 0.64033(10) 0.0494(7) Uani 1 1 d . . .
F4 F 0.06253(11) -0.14692(12) 0.66937(10) 0.0477(7) Uani 1 1 d . . .
F5 F 0.40127(14) 0.41788(14) 0.26190(10) 0.0593(8) Uani 1 1 d . . .
F6 F 0.35701(11) 0.37870(13) 0.32216(11) 0.0518(7) Uani 1 1 d . . .
F7 F 0.45134(11) 0.42699(14) 0.35871(10) 0.0537(8) Uani 1 1 d . . .
F8 F 0.44344(14) 0.33193(15) 0.31534(12) 0.0643(9) Uani 1 1 d . . .
O3 O -0.49042(17) 0.7676(2) 0.60414(15) 0.0753(13) Uani 1 1 d . . .
H3A H -0.4724 0.7408 0.6281 0.113 Uiso 1 1 calc R . .
C144 C -0.5362(3) 0.7965(3) 0.62027(19) 0.0580(14) Uani 1 1 d . . .
H14J H -0.5170 0.8157 0.6581 0.070 Uiso 1 1 calc R . .
H14K H -0.5665 0.7658 0.6222 0.070 Uiso 1 1 calc R . .
C121 C -0.5679(3) 0.8449(3) 0.5763(2) 0.0652(16) Uani 1 1 d . . .
H12I H -0.6007 0.8642 0.5858 0.098 Uiso 1 1 calc R . .
H12J H -0.5856 0.8258 0.5388 0.098 Uiso 1 1 calc R . .
H12K H -0.5380 0.8761 0.5759 0.098 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 N4 2.067(3) . ?
Cu1 N3 2.110(3) . ?
Cu1 P2 2.2453(11) . ?
Cu1 P3 2.2872(11) . ?
Cu2 N7 2.080(3) . ?
Cu2 N8 2.082(3) . ?
Cu2 P4 2.2235(11) . ?
Cu2 P5 2.2969(11) . ?
P5 C44 1.822(4) . ?
P5 C12 1.823(3) . ?
P5 C21 1.831(4) . ?
P3 C22 1.819(4) . ?
P3 C30 1.826(4) . ?
P3 C10 1.826(3) . ?
P2 C23 1.819(4) . ?
P2 C72 1.827(4) . ?
P2 C16 1.836(3) . ?
P4 C25 1.814(4) . ?
P4 C64 1.824(4) . ?
P4 C91 1.835(3) . ?
O1 C33 1.391(4) . ?
O1 C54 1.401(4) . ?
O2 C20 1.395(4) . ?
O2 C69 1.396(4) . ?
N1 C75 1.354(4) . ?
N1 N2 1.375(4) . ?
N1 C51 1.440(5) . ?
N2 C88 1.316(4) . ?
N3 C75 1.328(5) . ?
N3 C88 1.363(4) . ?
N4 C47 1.355(4) . ?
N4 C28 1.358(4) . ?
N5 C49 1.386(5) . ?
N5 C46 1.400(4) . ?
N5 C41 1.425(5) . ?
N6 C79 1.325(4) . ?
N6 N9 1.361(4) . ?
N7 C24 1.331(5) . ?
N7 C79 1.377(4) . ?
N8 C52 1.348(5) . ?
N8 C32 1.356(4) . ?
N9 C24 1.357(4) . ?
N9 C115 1.444(5) . ?
N10 C82 1.382(5) . ?
N10 C95 1.410(5) . ?
N10 C81 1.429(5) . ?
C10 C99 1.392(5) . ?
C10 C106 1.397(6) . ?
C12 C34 1.389(5) . ?
C12 C126 1.397(5) . ?
C16 C33 1.380(6) . ?
C16 C35 1.413(5) . ?
C17 C112 1.388(6) . ?
C17 C30 1.401(5) . ?
C20 C123 1.384(5) . ?
C20 C91 1.395(5) . ?
C21 C111 1.388(5) . ?
C21 C69 1.404(5) . ?
C22 C94 1.393(5) . ?
C22 C67 1.397(5) . ?
C23 C110 1.378(6) . ?
C23 C96 1.396(5) . ?
C24 C32 1.479(5) . ?
C25 C43 1.392(5) . ?
C25 C65 1.402(4) . ?
C26 C54 1.371(6) . ?
C26 C61 1.391(6) . ?
C28 C58 1.363(5) . ?
C29 C145 1.386(6) . ?
C29 C64 1.399(5) . ?
C30 C54 1.399(6) . ?
C32 C48 1.376(5) . ?
C33 C68 1.393(5) . ?
C34 C90 1.392(4) . ?
C35 C60 1.390(5) . ?
C37 C86 1.382(6) . ?
C37 C102 1.384(6) . ?
C39 C51 1.376(5) . ?
C39 C55 1.390(5) . ?
C40 C116 1.390(5) . ?
C40 C91 1.406(5) . ?
C41 C56 1.389(5) . ?
C41 C55 1.398(4) . ?
C42 C73 1.385(5) . ?
C42 C115 1.387(5) . ?
C43 C125 1.386(5) . ?
C44 C85 1.394(4) . ?
C44 C53 1.407(5) . ?
C46 C109 1.382(6) . ?
C46 C107 1.409(6) . ?
C47 C101 1.383(5) . ?
C47 C75 1.464(5) . ?
C48 C70 1.392(5) . ?
C49 C128 1.402(5) . ?
C49 C78 1.417(5) . ?
C50 C84 1.384(6) . ?
C50 C64 1.390(5) . ?
C51 C87 1.398(4) . ?
C52 C62 1.368(6) . ?
C53 C120 1.387(6) . ?
C56 C87 1.380(5) . ?
C57 C101 1.393(5) . ?
C57 C58 1.397(5) . ?
C59 C100 1.389(6) . ?
C59 C72 1.398(5) . ?
C60 C83 1.375(6) . ?
C61 C112 1.377(6) . ?
C62 C70 1.382(5) . ?
C63 C96 1.382(5) . ?
C63 C130 1.382(6) . ?
C65 C122 1.389(6) . ?
C66 C131 1.381(6) . ?
C66 C111 1.394(6) . ?
C67 C136 1.368(6) . ?
C68 C83 1.393(5) . ?
C69 C74 1.370(6) . ?
C71 C117 1.380(5) . ?
C71 C134 1.384(6) . ?
C72 C86 1.401(5) . ?
C73 C81 1.367(6) . ?
C74 C131 1.390(6) . ?
C76 C94 1.381(6) . ?
C76 C113 1.391(5) . ?
C77 C85 1.383(5) . ?
C77 C105 1.384(6) . ?
C78 C141 1.392(6) . ?
C78 C107 1.451(6) . ?
C79 C117 1.466(6) . ?
C80 C128 1.380(6) . ?
C80 C147 1.407(6) . ?
C81 C108 1.404(5) . ?
C82 C135 1.384(6) . ?
C82 C133 1.420(5) . ?
C84 C143 1.393(6) . ?
C88 C103 1.475(6) . ?
C89 C149 1.393(6) . ?
C89 C99 1.393(5) . ?
C90 C114 1.379(6) . ?
C92 C153 1.382(6) . ?
C92 C129 1.384(6) . ?
C93 C122 1.382(6) . ?
C93 C125 1.389(5) . ?
C95 C132 1.381(6) . ?
C95 C124 1.413(6) . ?
C97 C126 1.385(5) . ?
C97 C114 1.387(6) . ?
C98 C115 1.374(6) . ?
C98 C108 1.382(5) . ?
C100 C102 1.385(6) . ?
C103 C129 1.385(5) . ?
C103 C119 1.400(5) . ?
C104 C137 1.367(6) . ?
C104 C107 1.396(5) . ?
C105 C120 1.388(5) . ?
C106 C148 1.393(5) . ?
C109 C142 1.396(5) . ?
C110 C127 1.394(5) . ?
C113 C136 1.380(5) . ?
C116 C154 1.390(6) . ?
C117 C140 1.397(4) . ?
C118 C119 1.371(6) . ?
C118 C153 1.387(6) . ?
C123 C154 1.390(5) . ?
C124 C150 1.403(5) . ?
C124 C133 1.441(6) . ?
C127 C130 1.387(6) . ?
C132 C152 1.382(5) . ?
C133 C146 1.383(6) . ?
C134 C139 1.379(5) . ?
C135 C151 1.391(6) . ?
C137 C142 1.393(6) . ?
C138 C146 1.365(7) . ?
C138 C151 1.402(6) . ?
C139 C159 1.395(6) . ?
C140 C159 1.380(6) . ?
C141 C147 1.376(6) . ?
C143 C145 1.388(6) . ?
C148 C149 1.382(6) . ?
C150 C155 1.358(7) . ?
C152 C155 1.401(7) . ?
B1 F1 1.377(5) . ?
B1 F3 1.383(5) . ?
B1 F2 1.384(5) . ?
B1 F4 1.388(6) . ?
B2 F5 1.370(6) . ?
B2 F7 1.388(5) . ?
B2 F6 1.398(6) . ?
B2 F8 1.399(6) . ?
O3 C144 1.399(6) . ?
C144 C121 1.486(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
N4 Cu1 N3 79.60(11) . . ?
N4 Cu1 P2 118.07(10) . . ?
N3 Cu1 P2 120.47(9) . . ?
N4 Cu1 P3 109.45(9) . . ?
N3 Cu1 P3 110.29(9) . . ?
P2 Cu1 P3 114.18(4) . . ?
N7 Cu2 N8 79.71(12) . . ?
N7 Cu2 P4 127.44(9) . . ?
N8 Cu2 P4 122.18(10) . . ?
N7 Cu2 P5 105.73(9) . . ?
N8 Cu2 P5 100.59(9) . . ?
P4 Cu2 P5 114.28(4) . . ?
C44 P5 C12 104.42(16) . . ?
C44 P5 C21 106.00(18) . . ?
C12 P5 C21 102.08(16) . . ?
C44 P5 Cu2 106.14(12) . . ?
C12 P5 Cu2 119.31(13) . . ?
C21 P5 Cu2 117.54(12) . . ?
C22 P3 C30 102.97(18) . . ?
C22 P3 C10 103.71(16) . . ?
C30 P3 C10 102.04(16) . . ?
C22 P3 Cu1 113.02(12) . . ?
C30 P3 Cu1 116.83(12) . . ?
C10 P3 Cu1 116.44(13) . . ?
C23 P2 C72 102.13(18) . . ?
C23 P2 C16 105.01(18) . . ?
C72 P2 C16 104.87(16) . . ?
C23 P2 Cu1 117.08(12) . . ?
C72 P2 Cu1 116.64(14) . . ?
C16 P2 Cu1 109.81(13) . . ?
C25 P4 C64 104.31(18) . . ?
C25 P4 C91 103.20(17) . . ?
C64 P4 C91 103.43(16) . . ?
C25 P4 Cu2 119.40(12) . . ?
C64 P4 Cu2 115.90(14) . . ?
C91 P4 Cu2 108.79(13) . . ?
C33 O1 C54 119.5(3) . . ?
C20 O2 C69 117.2(3) . . ?
C75 N1 N2 109.3(3) . . ?
C75 N1 C51 133.1(3) . . ?
N2 N1 C51 116.7(3) . . ?
C88 N2 N1 103.4(3) . . ?
C75 N3 C88 104.5(3) . . ?
C75 N3 Cu1 109.8(2) . . ?
C88 N3 Cu1 144.3(3) . . ?
C47 N4 C28 116.9(3) . . ?
C47 N4 Cu1 115.8(2) . . ?
C28 N4 Cu1 127.3(2) . . ?
C49 N5 C46 108.7(3) . . ?
C49 N5 C41 126.5(3) . . ?
C46 N5 C41 124.4(3) . . ?
C79 N6 N9 103.9(3) . . ?
C24 N7 C79 104.3(3) . . ?
C24 N7 Cu2 111.3(2) . . ?
C79 N7 Cu2 144.3(3) . . ?
C52 N8 C32 117.1(3) . . ?
C52 N8 Cu2 126.7(2) . . ?
C32 N8 Cu2 115.8(2) . . ?
C24 N9 N6 109.7(3) . . ?
C24 N9 C115 134.7(3) . . ?
N6 N9 C115 115.4(3) . . ?
C82 N10 C95 108.8(3) . . ?
C82 N10 C81 126.7(3) . . ?
C95 N10 C81 124.2(4) . . ?
C99 C10 C106 119.2(3) . . ?
C99 C10 P3 122.9(3) . . ?
C106 C10 P3 117.8(3) . . ?
C34 C12 C126 118.8(3) . . ?
C34 C12 P5 118.4(3) . . ?
C126 C12 P5 122.8(3) . . ?
C33 C16 C35 118.6(3) . . ?
C33 C16 P2 117.9(3) . . ?
C35 C16 P2 122.8(3) . . ?
C112 C17 C30 121.5(4) . . ?
C123 C20 C91 122.7(3) . . ?
C123 C20 O2 121.6(4) . . ?
C91 C20 O2 115.7(3) . . ?
C111 C21 C69 117.7(4) . . ?
C111 C21 P5 124.6(3) . . ?
C69 C21 P5 117.6(3) . . ?
C94 C22 C67 117.3(4) . . ?
C94 C22 P3 118.9(3) . . ?
C67 C22 P3 123.8(3) . . ?
C110 C23 C96 118.6(4) . . ?
C110 C23 P2 123.2(3) . . ?
C96 C23 P2 118.1(3) . . ?
N7 C24 N9 109.1(3) . . ?
N7 C24 C32 121.4(3) . . ?
N9 C24 C32 129.5(4) . . ?
C43 C25 C65 118.5(4) . . ?
C43 C25 P4 122.5(3) . . ?
C65 C25 P4 119.0(3) . . ?
C54 C26 C61 119.6(4) . . ?
N4 C28 C58 123.7(3) . . ?
C145 C29 C64 120.8(4) . . ?
C54 C30 C17 116.9(4) . . ?
C54 C30 P3 119.8(3) . . ?
C17 C30 P3 123.3(3) . . ?
N8 C32 C48 122.5(3) . . ?
N8 C32 C24 111.3(3) . . ?
C48 C32 C24 126.2(3) . . ?
C16 C33 O1 116.0(3) . . ?
C16 C33 C68 122.4(3) . . ?
O1 C33 C68 121.6(4) . . ?
C12 C34 C90 121.1(4) . . ?
C60 C35 C16 119.3(4) . . ?
C86 C37 C102 120.2(4) . . ?
C51 C39 C55 119.5(3) . . ?
C116 C40 C91 120.3(4) . . ?
C56 C41 C55 120.3(3) . . ?
C56 C41 N5 119.8(3) . . ?
C55 C41 N5 119.8(3) . . ?
C73 C42 C115 118.2(4) . . ?
C125 C43 C25 121.0(3) . . ?
C85 C44 C53 118.3(4) . . ?
C85 C44 P5 121.1(3) . . ?
C53 C44 P5 118.9(3) . . ?
C109 C46 N5 129.7(4) . . ?
C109 C46 C107 122.1(3) . . ?
N5 C46 C107 108.3(3) . . ?
N4 C47 C101 122.6(3) . . ?
N4 C47 C75 112.0(3) . . ?
C101 C47 C75 125.3(3) . . ?
C32 C48 C70 119.2(3) . . ?
N5 C49 C128 129.7(3) . . ?
N5 C49 C78 109.6(3) . . ?
C128 C49 C78 120.7(4) . . ?
C84 C50 C64 121.9(4) . . ?
C39 C51 C87 121.9(3) . . ?
C39 C51 N1 120.7(3) . . ?
C87 C51 N1 117.2(3) . . ?
N8 C52 C62 123.7(3) . . ?
C120 C53 C44 120.4(3) . . ?
C26 C54 C30 122.1(4) . . ?
C26 C54 O1 118.6(4) . . ?
C30 C54 O1 118.9(4) . . ?
C39 C55 C41 119.3(4) . . ?
C87 C56 C41 120.7(3) . . ?
C101 C57 C58 117.9(4) . . ?
C28 C58 C57 119.3(3) . . ?
C100 C59 C72 121.0(4) . . ?
C83 C60 C35 120.7(3) . . ?
C112 C61 C26 120.2(4) . . ?
C52 C62 C70 118.9(4) . . ?
C96 C63 C130 120.4(4) . . ?
C50 C64 C29 118.0(4) . . ?
C50 C64 P4 119.4(3) . . ?
C29 C64 P4 122.4(3) . . ?
C122 C65 C25 120.2(4) . . ?
C131 C66 C111 119.9(4) . . ?
C136 C67 C22 121.1(3) . . ?
C83 C68 C33 117.8(4) . . ?
C74 C69 O2 118.1(4) . . ?
C74 C69 C21 122.1(4) . . ?
O2 C69 C21 119.6(4) . . ?
C62 C70 C48 118.6(4) . . ?
C117 C71 C134 120.5(3) . . ?
C59 C72 C86 118.1(4) . . ?
C59 C72 P2 122.2(3) . . ?
C86 C72 P2 119.6(3) . . ?
C81 C73 C42 120.6(3) . . ?
C69 C74 C131 119.1(4) . . ?
N3 C75 N1 109.1(3) . . ?
N3 C75 C47 121.5(3) . . ?
N1 C75 C47 129.4(4) . . ?
C94 C76 C113 119.3(3) . . ?
C85 C77 C105 120.5(3) . . ?
C141 C78 C49 120.5(4) . . ?
C141 C78 C107 133.7(3) . . ?
C49 C78 C107 105.7(4) . . ?
N6 C79 N7 112.9(3) . . ?
N6 C79 C117 120.1(3) . . ?
N7 C79 C117 126.8(3) . . ?
C128 C80 C147 121.4(4) . . ?
C73 C81 C108 120.6(4) . . ?
C73 C81 N10 119.8(3) . . ?
C108 C81 N10 119.5(4) . . ?
N10 C82 C135 129.5(4) . . ?
N10 C82 C133 109.0(4) . . ?
C135 C82 C133 121.4(4) . . ?
C60 C83 C68 121.1(3) . . ?
C50 C84 C143 119.2(4) . . ?
C77 C85 C44 120.8(4) . . ?
C37 C86 C72 120.8(4) . . ?
C56 C87 C51 118.3(4) . . ?
N2 C88 N3 113.7(3) . . ?
N2 C88 C103 120.6(3) . . ?
N3 C88 C103 125.6(3) . . ?
C149 C89 C99 120.0(4) . . ?
C114 C90 C34 119.3(4) . . ?
C20 C91 C40 117.7(3) . . ?
C20 C91 P4 117.9(2) . . ?
C40 C91 P4 123.9(3) . . ?
C153 C92 C129 120.2(4) . . ?
C122 C93 C125 119.5(4) . . ?
C76 C94 C22 121.9(4) . . ?
C132 C95 N10 129.9(4) . . ?
C132 C95 C124 122.0(4) . . ?
N10 C95 C124 108.1(4) . . ?
C63 C96 C23 120.5(4) . . ?
C126 C97 C114 120.2(4) . . ?
C115 C98 C108 119.3(3) . . ?
C10 C99 C89 120.3(4) . . ?
C102 C100 C59 119.7(4) . . ?
C47 C101 C57 119.5(3) . . ?
C37 C102 C100 120.2(4) . . ?
C129 C103 C119 119.5(4) . . ?
C129 C103 C88 120.8(3) . . ?
C119 C103 C88 119.6(3) . . ?
C137 C104 C107 119.4(4) . . ?
C77 C105 C120 119.5(4) . . ?
C148 C106 C10 120.5(4) . . ?
C104 C107 C46 119.0(4) . . ?
C104 C107 C78 133.3(4) . . ?
C46 C107 C78 107.7(3) . . ?
C98 C108 C81 119.1(4) . . ?
C46 C109 C142 117.4(4) . . ?
C23 C110 C127 121.2(4) . . ?
C21 C111 C66 120.8(4) . . ?
C61 C112 C17 119.7(4) . . ?
C136 C113 C76 119.4(4) . . ?
C90 C114 C97 120.4(3) . . ?
C98 C115 C42 122.2(4) . . ?
C98 C115 N9 120.4(3) . . ?
C42 C115 N9 116.9(4) . . ?
C40 C116 C154 120.2(3) . . ?
C71 C117 C140 119.6(4) . . ?
C71 C117 C79 121.2(3) . . ?
C140 C117 C79 118.8(3) . . ?
C119 C118 C153 120.5(4) . . ?
C118 C119 C103 119.9(4) . . ?
C53 C120 C105 120.3(4) . . ?
C93 C122 C65 120.7(4) . . ?
C20 C123 C154 118.4(4) . . ?
C150 C124 C95 119.0(5) . . ?
C150 C124 C133 133.6(5) . . ?
C95 C124 C133 107.3(3) . . ?
C43 C125 C93 120.1(4) . . ?
C97 C126 C12 120.2(4) . . ?
C130 C127 C110 119.5(4) . . ?
C80 C128 C49 117.7(4) . . ?
C92 C129 C103 120.1(3) . . ?
C63 C130 C127 119.7(4) . . ?
C66 C131 C74 120.4(4) . . ?
C95 C132 C152 117.0(5) . . ?
C146 C133 C82 119.4(4) . . ?
C146 C133 C124 133.6(4) . . ?
C82 C133 C124 106.7(4) . . ?
C139 C134 C71 120.0(4) . . ?
C82 C135 C151 117.5(4) . . ?
C67 C136 C113 120.9(4) . . ?
C104 C137 C142 121.1(3) . . ?
C146 C138 C151 120.8(5) . . ?
C134 C139 C159 119.8(4) . . ?
C159 C140 C117 119.8(4) . . ?
C147 C141 C78 118.4(4) . . ?
C137 C142 C109 121.0(4) . . ?
C145 C143 C84 120.0(4) . . ?
C29 C145 C143 120.1(4) . . ?
C138 C146 C133 119.7(4) . . ?
C141 C147 C80 121.2(4) . . ?
C149 C148 C106 120.0(4) . . ?
C148 C149 C89 120.1(3) . . ?
C155 C150 C124 119.3(5) . . ?
C135 C151 C138 121.1(5) . . ?
C132 C152 C155 122.1(5) . . ?
C92 C153 C118 119.7(4) . . ?
C123 C154 C116 120.6(3) . . ?
C150 C155 C152 120.5(4) . . ?
C140 C159 C139 120.2(4) . . ?
F1 B1 F3 109.9(4) . . ?
F1 B1 F2 108.8(3) . . ?
F3 B1 F2 108.7(4) . . ?
F1 B1 F4 109.4(4) . . ?
F3 B1 F4 109.4(3) . . ?
F2 B1 F4 110.6(4) . . ?
F5 B2 F7 110.1(4) . . ?
F5 B2 F6 109.3(4) . . ?
F7 B2 F6 108.8(4) . . ?
F5 B2 F8 109.8(4) . . ?
F7 B2 F8 109.5(3) . . ?
F6 B2 F8 109.4(5) . . ?
O3 C144 C121 108.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        68.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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 1034652'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H46 B Cl2 Cu F4 N4 O P2'
_chemical_formula_sum            'C57 H46 B Cl2 Cu F4 N4 O P2'
_chemical_formula_weight         1086.17

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.2117(6)
_cell_length_b                   11.6277(8)
_cell_length_c                   20.2682(12)
_cell_angle_alpha                92.924(5)
_cell_angle_beta                 90.208(5)
_cell_angle_gamma                102.716(5)
_cell_volume                     2573.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    155.46(10)
_cell_measurement_reflns_used    6441
_cell_measurement_theta_min      3.8490
_cell_measurement_theta_max      73.4620

_exptl_crystal_description       plate
_exptl_crystal_colour            'lighte yellow'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6077
_exptl_absorpt_correction_T_max  0.7258
_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      155.46(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed X-ray 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            16781
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.90
_diffrn_reflns_theta_max         68.49
_reflns_number_total             9426
_reflns_number_gt                7840
_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)+(0.1475P)²+4.4044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9426
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2241
_refine_ls_wR_factor_gt          0.2134
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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 0.30848(5) 0.42427(5) 0.27056(3) 0.03082(19) Uani 1 1 d . . .
P2 P 0.10792(9) 0.33616(8) 0.24516(5) 0.0314(2) Uani 1 1 d . . .
P3 P 0.45076(9) 0.34161(9) 0.22151(5) 0.0320(2) Uani 1 1 d . . .
O3 O 0.2507(3) 0.1445(2) 0.23476(13) 0.0351(6) Uani 1 1 d . . .
N1 N 0.2929(3) 0.7510(3) 0.34527(15) 0.0301(7) Uani 1 1 d . . .
N2 N 0.2959(3) 0.7949(3) 0.28418(15) 0.0315(7) Uani 1 1 d . . .
N3 N 0.3263(3) 0.6096(3) 0.27828(15) 0.0303(7) Uani 1 1 d . . .
N4 N 0.3135(3) 0.4503(3) 0.37357(15) 0.0308(7) Uani 1 1 d . . .
C12 C 0.5244(4) 0.2477(4) 0.27026(18) 0.0330(8) Uani 1 1 d . . .
C13 C 0.3200(3) 0.3701(4) 0.41884(19) 0.0329(8) Uani 1 1 d . . .
C14 C 0.0512(4) 0.3312(4) 0.15974(19) 0.0344(9) Uani 1 1 d . . .
C15 C 0.3926(4) 0.2694(4) 0.08590(19) 0.0382(9) Uani 1 1 d . . .
H15A H 0.4594 0.3272 0.0742 0.046 Uiso 1 1 calc R . .
C16 C 0.5044(4) 0.1258(4) 0.26013(19) 0.0344(8) Uani 1 1 d . . .
H16A H 0.4555 0.0880 0.2248 0.041 Uiso 1 1 calc R . .
C17 C 0.3216(3) 0.5637(3) 0.39537(18) 0.0296(8) Uani 1 1 d . . .
C18 C 0.3372(4) 0.4027(4) 0.4854(2) 0.0358(9) Uani 1 1 d . . .
H18A H 0.3407 0.3461 0.5157 0.043 Uiso 1 1 calc R . .
C19 C 0.2682(4) 0.1624(3) 0.16794(18) 0.0337(9) Uani 1 1 d . . .
C20 C 0.3126(3) 0.6413(3) 0.34127(18) 0.0288(7) Uani 1 1 d . . .
C21 C 0.6310(4) 0.1163(4) 0.3547(2) 0.0375(9) Uani 1 1 d . . .
H21A H 0.6645 0.0722 0.3838 0.045 Uiso 1 1 calc R . .
C22 C 0.0544(4) 0.1818(3) 0.26624(19) 0.0341(8) Uani 1 1 d . . .
C23 C 0.5573(4) 0.0598(4) 0.3028(2) 0.0376(9) Uani 1 1 d . . .
H23A H 0.5430 -0.0219 0.2962 0.045 Uiso 1 1 calc R . .
C24 C 0.3287(4) 0.7177(3) 0.17346(18) 0.0317(8) Uani 1 1 d . . .
C25 C 0.0102(4) 0.4127(3) 0.2948(2) 0.0337(8) Uani 1 1 d . . .
C26 C 0.5825(4) 0.4358(4) 0.18520(19) 0.0350(9) Uani 1 1 d . . .
C27 C 0.3167(3) 0.7065(3) 0.24478(19) 0.0312(8) Uani 1 1 d . . .
C28 C 0.3710(4) 0.2482(4) 0.15301(19) 0.0346(9) Uani 1 1 d . . .
C29 C 0.1909(4) 0.0970(4) 0.1195(2) 0.0415(10) Uani 1 1 d . . .
H29A H 0.1241 0.0389 0.1309 0.050 Uiso 1 1 calc R . .
C30 C 0.1325(4) 0.1035(4) 0.25742(19) 0.0340(8) Uani 1 1 d . . .
C31 C 0.3693(4) 0.6330(4) 0.1329(2) 0.0366(9) Uani 1 1 d . . .
H31A H 0.3880 0.5676 0.1516 0.044 Uiso 1 1 calc R . .
C32 C 0.2551(4) 0.8184(3) 0.40041(18) 0.0312(8) Uani 1 1 d . . .
C33 C 0.3404(3) 0.6021(4) 0.46087(18) 0.0324(8) Uani 1 1 d . . .
H33A H 0.3471 0.6811 0.4740 0.039 Uiso 1 1 calc R . .
C34 C -0.0479(4) 0.2455(4) 0.1347(2) 0.0448(10) Uani 1 1 d . . .
H34A H -0.0929 0.1921 0.1628 0.054 Uiso 1 1 calc R . .
C35 C 0.6646(4) 0.3901(4) 0.1440(2) 0.0416(10) Uani 1 1 d . . .
H35A H 0.6532 0.3091 0.1351 0.050 Uiso 1 1 calc R . .
C36 C 0.3492(4) 0.5190(4) 0.5068(2) 0.0369(9) Uani 1 1 d . . .
H36A H 0.3631 0.5419 0.5513 0.044 Uiso 1 1 calc R . .
C37 C -0.0597(4) 0.4648(4) 0.4028(2) 0.0434(10) Uani 1 1 d . . .
H37A H -0.0639 0.4546 0.4480 0.052 Uiso 1 1 calc R . .
C38 C 0.6012(4) 0.3037(4) 0.32159(19) 0.0366(9) Uani 1 1 d . . .
H38A H 0.6168 0.3854 0.3278 0.044 Uiso 1 1 calc R . .
C39 C -0.1135(4) 0.5579(4) 0.3083(3) 0.0457(11) Uani 1 1 d . . .
H39A H -0.1534 0.6110 0.2900 0.055 Uiso 1 1 calc R . .
C40 C 0.1002(4) -0.0119(4) 0.2756(2) 0.0419(10) Uani 1 1 d . . .
H40A H 0.1551 -0.0611 0.2707 0.050 Uiso 1 1 calc R . .
C41 C 0.3157(4) 0.2054(4) 0.0371(2) 0.0447(10) Uani 1 1 d . . .
H41A H 0.3318 0.2199 -0.0071 0.054 Uiso 1 1 calc R . .
C42 C 0.6553(4) 0.2384(4) 0.3639(2) 0.0385(9) Uani 1 1 d . . .
H42A H 0.7072 0.2764 0.3981 0.046 Uiso 1 1 calc R . .
C43 C 0.3023(4) 0.8156(4) 0.1441(2) 0.0430(10) Uani 1 1 d . . .
H43A H 0.2755 0.8730 0.1700 0.052 Uiso 1 1 calc R . .
C44 C -0.0956(4) 0.0209(4) 0.3088(2) 0.0429(10) Uani 1 1 d . . .
H44A H -0.1732 -0.0076 0.3254 0.052 Uiso 1 1 calc R . .
C45 C -0.0614(4) 0.1366(4) 0.2920(2) 0.0393(9) Uani 1 1 d . . .
H45A H -0.1161 0.1857 0.2978 0.047 Uiso 1 1 calc R . .
C46 C 0.0054(4) 0.4004(4) 0.3630(2) 0.0390(9) Uani 1 1 d . . .
H46A H 0.0462 0.3486 0.3820 0.047 Uiso 1 1 calc R . .
C47 C 0.2954(5) 0.9792(4) 0.4809(2) 0.0441(10) Uani 1 1 d . . .
H47A H 0.3487 1.0441 0.5013 0.053 Uiso 1 1 calc R . .
C48 C 0.6073(4) 0.5565(4) 0.2016(2) 0.0447(10) Uani 1 1 d . . .
H48A H 0.5555 0.5867 0.2300 0.054 Uiso 1 1 calc R . .
C49 C 0.3370(4) 0.9150(3) 0.4293(2) 0.0382(9) Uani 1 1 d . . .
H49A H 0.4170 0.9363 0.4147 0.046 Uiso 1 1 calc R . .
C50 C -0.0491(4) 0.4926(4) 0.2671(2) 0.0393(9) Uani 1 1 d . . .
H50A H -0.0461 0.5027 0.2219 0.047 Uiso 1 1 calc R . .
C51 C -0.0143(5) -0.0539(4) 0.3011(2) 0.0465(11) Uani 1 1 d . . .
H51A H -0.0371 -0.1317 0.3132 0.056 Uiso 1 1 calc R . .
C52 C 0.2150(5) 0.1199(4) 0.0533(2) 0.0458(10) Uani 1 1 d . . .
H52A H 0.1635 0.0776 0.0202 0.055 Uiso 1 1 calc R . .
C53 C 0.3159(5) 0.8277(4) 0.0772(2) 0.0484(11) Uani 1 1 d . . .
H53A H 0.2988 0.8937 0.0585 0.058 Uiso 1 1 calc R . .
C54 C 0.1139(4) 0.4111(5) 0.1171(2) 0.0502(11) Uani 1 1 d . . .
H54A H 0.1804 0.4688 0.1328 0.060 Uiso 1 1 calc R . .
C55 C -0.1185(4) 0.5444(4) 0.3753(3) 0.0453(10) Uani 1 1 d . . .
H55A H -0.1611 0.5885 0.4020 0.054 Uiso 1 1 calc R . .
C56 C 0.3061(4) 0.2438(4) 0.3946(2) 0.0398(9) Uani 1 1 d . . .
H56A H 0.2952 0.2374 0.3475 0.060 Uiso 1 1 calc R . .
H56B H 0.2361 0.1961 0.4146 0.060 Uiso 1 1 calc R . .
H56C H 0.3780 0.2168 0.4063 0.060 Uiso 1 1 calc R . .
C57 C 0.1775(5) 0.9483(4) 0.5021(2) 0.0484(11) Uani 1 1 d . . .
H57A H 0.1515 0.9923 0.5365 0.058 Uiso 1 1 calc R . .
C58 C 0.3819(4) 0.6455(4) 0.0660(2) 0.0423(10) Uani 1 1 d . . .
H58A H 0.4089 0.5884 0.0399 0.051 Uiso 1 1 calc R . .
C59 C 0.3547(5) 0.7428(4) 0.0372(2) 0.0466(11) Uani 1 1 d . . .
H59A H 0.3623 0.7510 -0.0080 0.056 Uiso 1 1 calc R . .
C60 C 0.7622(4) 0.4671(5) 0.1171(2) 0.0532(13) Uani 1 1 d . . .
H60A H 0.8142 0.4375 0.0885 0.064 Uiso 1 1 calc R . .
C61 C -0.0155(5) 0.3208(5) 0.0269(2) 0.0529(12) Uani 1 1 d . . .
H61A H -0.0369 0.3172 -0.0176 0.063 Uiso 1 1 calc R . .
C63 C 0.0794(5) 0.4068(6) 0.0513(3) 0.0620(15) Uani 1 1 d . . .
H63A H 0.1212 0.4628 0.0236 0.074 Uiso 1 1 calc R . .
C64 C 0.7076(5) 0.6327(5) 0.1763(3) 0.0601(14) Uani 1 1 d . . .
H64A H 0.7243 0.7128 0.1886 0.072 Uiso 1 1 calc R . .
C65 C 0.7835(5) 0.5871(5) 0.1320(3) 0.0631(15) Uani 1 1 d . . .
H65A H 0.8482 0.6377 0.1126 0.076 Uiso 1 1 calc R . .
C66 C -0.0800(5) 0.2389(5) 0.0681(2) 0.0502(11) Uani 1 1 d . . .
H66A H -0.1445 0.1798 0.0514 0.060 Uiso 1 1 calc R . .
C67 C 0.0969(5) 0.8520(5) 0.4726(2) 0.0538(12) Uani 1 1 d . . .
H67A H 0.0167 0.8315 0.4870 0.065 Uiso 1 1 calc R . .
C68 C 0.1365(4) 0.7856(4) 0.4211(2) 0.0442(10) Uani 1 1 d . . .
H68A H 0.0833 0.7203 0.4011 0.053 Uiso 1 1 calc R . .
B1 B 0.6424(4) 0.7544(4) 0.3608(2) 0.0374(10) Uani 1 1 d . . .
F1 F 0.6311(3) 0.7945(2) 0.29872(14) 0.0623(8) Uani 1 1 d . . .
F2 F 0.5695(3) 0.8041(2) 0.40448(15) 0.0563(7) Uani 1 1 d . . .
F3 F 0.7628(2) 0.7892(2) 0.38449(16) 0.0556(7) Uani 1 1 d . . .
F4 F 0.6053(2) 0.6320(2) 0.36020(12) 0.0396(5) Uani 1 1 d . . .
C69 C 0.6680(8) 0.9525(9) 0.1459(4) 0.098(3) Uani 1 1 d . . .
H69A H 0.6126 0.8757 0.1465 0.117 Uiso 1 1 calc R . .
H69B H 0.6710 0.9887 0.1902 0.117 Uiso 1 1 calc R . .
Cl1 Cl 0.8170(2) 0.93036(15) 0.12682(9) 0.0901(6) Uani 1 1 d . . .
Cl2 Cl 0.60840(19) 1.03388(17) 0.09627(10) 0.0895(5) 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 N4 2.093(3) . ?
Cu1 N3 2.117(3) . ?
Cu1 P3 2.2463(10) . ?
Cu1 P2 2.3010(12) . ?
P2 C25 1.830(4) . ?
P2 C14 1.836(4) . ?
P2 C22 1.836(4) . ?
P3 C28 1.821(4) . ?
P3 C26 1.817(4) . ?
P3 C12 1.831(4) . ?
O3 C19 1.389(4) . ?
O3 C30 1.393(5) . ?
N1 C20 1.340(5) . ?
N1 N2 1.361(4) . ?
N1 C32 1.450(5) . ?
N2 C27 1.332(5) . ?
N3 C20 1.330(5) . ?
N3 C27 1.369(5) . ?
N4 C17 1.353(5) . ?
N4 C13 1.354(5) . ?
C12 C38 1.387(6) . ?
C12 C16 1.390(6) . ?
C13 C18 1.384(6) . ?
C13 C56 1.499(6) . ?
C14 C54 1.380(6) . ?
C14 C34 1.394(7) . ?
C15 C41 1.383(7) . ?
C15 C28 1.407(5) . ?
C16 C23 1.398(5) . ?
C17 C33 1.379(5) . ?
C17 C20 1.472(5) . ?
C18 C36 1.376(6) . ?
C19 C29 1.385(6) . ?
C19 C28 1.394(6) . ?
C21 C23 1.381(6) . ?
C21 C42 1.389(6) . ?
C22 C30 1.401(5) . ?
C22 C45 1.403(6) . ?
C24 C43 1.397(5) . ?
C24 C31 1.403(5) . ?
C24 C27 1.462(5) . ?
C25 C50 1.394(5) . ?
C25 C46 1.397(6) . ?
C26 C48 1.392(6) . ?
C26 C35 1.414(5) . ?
C29 C52 1.397(6) . ?
C30 C40 1.380(6) . ?
C31 C58 1.375(6) . ?
C32 C68 1.373(6) . ?
C32 C49 1.386(6) . ?
C33 C36 1.393(5) . ?
C34 C66 1.389(7) . ?
C35 C60 1.385(7) . ?
C37 C55 1.386(7) . ?
C37 C46 1.387(6) . ?
C38 C42 1.395(6) . ?
C39 C55 1.374(7) . ?
C39 C50 1.406(6) . ?
C40 C51 1.382(7) . ?
C41 C52 1.383(7) . ?
C43 C53 1.376(6) . ?
C44 C45 1.376(6) . ?
C44 C51 1.395(6) . ?
C47 C57 1.367(7) . ?
C47 C49 1.396(6) . ?
C48 C64 1.387(7) . ?
C53 C59 1.389(6) . ?
C54 C63 1.381(7) . ?
C57 C67 1.381(8) . ?
C58 C59 1.391(6) . ?
C60 C65 1.379(8) . ?
C61 C63 1.361(8) . ?
C61 C66 1.383(7) . ?
C64 C65 1.403(7) . ?
C67 C68 1.399(6) . ?
B1 F1 1.379(5) . ?
B1 F2 1.395(5) . ?
B1 F3 1.398(6) . ?
B1 F4 1.392(5) . ?
C69 Cl2 1.650(9) . ?
C69 Cl1 1.787(7) . ?

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
N4 Cu1 N3 80.70(12) . . ?
N4 Cu1 P3 118.79(9) . . ?
N3 Cu1 P3 121.78(9) . . ?
N4 Cu1 P2 104.62(9) . . ?
N3 Cu1 P2 108.68(9) . . ?
P3 Cu1 P2 116.29(4) . . ?
C25 P2 C14 105.70(18) . . ?
C25 P2 C22 102.88(17) . . ?
C14 P2 C22 101.54(19) . . ?
C25 P2 Cu1 108.11(14) . . ?
C14 P2 Cu1 119.81(13) . . ?
C22 P2 Cu1 117.05(13) . . ?
C28 P3 C26 105.38(19) . . ?
C28 P3 C12 106.69(18) . . ?
C26 P3 C12 101.19(17) . . ?
C28 P3 Cu1 105.19(12) . . ?
C26 P3 Cu1 119.23(13) . . ?
C12 P3 Cu1 118.04(12) . . ?
C19 O3 C30 119.2(3) . . ?
C20 N1 N2 110.4(3) . . ?
C20 N1 C32 130.6(3) . . ?
N2 N1 C32 118.4(3) . . ?
C27 N2 N1 103.1(3) . . ?
C20 N3 C27 104.2(3) . . ?
C20 N3 Cu1 108.1(2) . . ?
C27 N3 Cu1 144.8(3) . . ?
C17 N4 C13 118.0(3) . . ?
C17 N4 Cu1 114.1(2) . . ?
C13 N4 Cu1 127.6(3) . . ?
C38 C12 C16 119.4(3) . . ?
C38 C12 P3 116.6(3) . . ?
C16 C12 P3 124.0(3) . . ?
N4 C13 C18 121.4(4) . . ?
N4 C13 C56 117.8(3) . . ?
C18 C13 C56 120.8(3) . . ?
C54 C14 C34 118.2(4) . . ?
C54 C14 P2 118.8(4) . . ?
C34 C14 P2 122.9(3) . . ?
C41 C15 C28 120.9(4) . . ?
C12 C16 C23 120.3(4) . . ?
N4 C17 C33 123.3(3) . . ?
N4 C17 C20 112.5(3) . . ?
C33 C17 C20 124.2(3) . . ?
C36 C18 C13 120.0(3) . . ?
O3 C19 C29 122.3(4) . . ?
O3 C19 C28 115.2(4) . . ?
C29 C19 C28 122.5(4) . . ?
N3 C20 N1 109.2(3) . . ?
N3 C20 C17 122.5(3) . . ?
N1 C20 C17 128.3(3) . . ?
C23 C21 C42 120.5(4) . . ?
C30 C22 C45 117.1(4) . . ?
C30 C22 P2 119.3(3) . . ?
C45 C22 P2 123.6(3) . . ?
C21 C23 C16 119.7(4) . . ?
C43 C24 C31 118.2(3) . . ?
C43 C24 C27 120.3(3) . . ?
C31 C24 C27 121.5(3) . . ?
C50 C25 C46 119.1(4) . . ?
C50 C25 P2 121.2(3) . . ?
C46 C25 P2 119.3(3) . . ?
C48 C26 C35 118.9(4) . . ?
C48 C26 P3 118.6(3) . . ?
C35 C26 P3 122.4(3) . . ?
N2 C27 N3 113.0(3) . . ?
N2 C27 C24 121.1(3) . . ?
N3 C27 C24 125.8(3) . . ?
C19 C28 C15 117.3(4) . . ?
C19 C28 P3 117.3(3) . . ?
C15 C28 P3 124.5(3) . . ?
C19 C29 C52 118.8(4) . . ?
C40 C30 C22 122.1(4) . . ?
C40 C30 O3 118.0(3) . . ?
C22 C30 O3 119.7(3) . . ?
C58 C31 C24 120.9(4) . . ?
C68 C32 C49 122.0(4) . . ?
C68 C32 N1 118.1(4) . . ?
C49 C32 N1 119.9(4) . . ?
C17 C33 C36 118.0(4) . . ?
C14 C34 C66 120.7(4) . . ?
C60 C35 C26 119.4(4) . . ?
C18 C36 C33 119.2(4) . . ?
C55 C37 C46 120.2(4) . . ?
C12 C38 C42 120.6(4) . . ?
C55 C39 C50 121.1(4) . . ?
C30 C40 C51 119.5(4) . . ?
C52 C41 C15 120.6(4) . . ?
C21 C42 C38 119.5(4) . . ?
C53 C43 C24 120.4(4) . . ?
C45 C44 C51 120.2(4) . . ?
C44 C45 C22 121.3(4) . . ?
C37 C46 C25 120.7(4) . . ?
C57 C47 C49 121.0(4) . . ?
C64 C48 C26 121.3(4) . . ?
C32 C49 C47 117.9(4) . . ?
C25 C50 C39 119.3(4) . . ?
C40 C51 C44 119.8(4) . . ?
C41 C52 C29 120.0(4) . . ?
C43 C53 C59 121.0(4) . . ?
C14 C54 C63 121.1(5) . . ?
C39 C55 C37 119.6(4) . . ?
C47 C57 C67 120.4(4) . . ?
C31 C58 C59 120.4(4) . . ?
C58 C59 C53 118.9(4) . . ?
C65 C60 C35 121.1(4) . . ?
C63 C61 C66 120.2(5) . . ?
C61 C63 C54 120.4(5) . . ?
C48 C64 C65 119.1(5) . . ?
C60 C65 C64 120.0(5) . . ?
C61 C66 C34 119.5(5) . . ?
C57 C67 C68 119.6(5) . . ?
C32 C68 C67 119.1(5) . . ?
F1 B1 F2 109.1(3) . . ?
F1 B1 F3 111.1(4) . . ?
F2 B1 F3 107.3(4) . . ?
F1 B1 F4 110.9(4) . . ?
F2 B1 F4 109.0(4) . . ?
F3 B1 F4 109.4(3) . . ?
Cl2 C69 Cl1 117.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        68.49
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.849
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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 1034653'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H51 Cu N5 O P2, B F4'
_chemical_formula_sum            'C68 H51 B Cu F4 N5 O P2'
_chemical_formula_weight         1166.43

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   P2(1)/c

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

_cell_length_a                   12.527(4)
_cell_length_b                   20.392(6)
_cell_length_c                   22.743(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.445(5)
_cell_angle_gamma                90.00
_cell_volume                     5695(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16856
_cell_measurement_theta_min      1.9962
_cell_measurement_theta_max      27.4121

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9061
_exptl_absorpt_correction_T_max  0.9375
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39413
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10003
_reflns_number_gt                9108
_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)+(0.1330P)²+7.9851P] 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         10003
_refine_ls_number_parameters     776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2470
_refine_ls_wR_factor_gt          0.2383
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.14196(5) 0.83400(3) 0.33171(3) 0.0496(2) Uani 1 1 d . A .
P3 P 0.22712(10) 0.85304(7) 0.43020(5) 0.0508(3) Uani 1 1 d . . .
P2 P 0.21337(10) 0.87986(7) 0.25837(6) 0.0520(3) Uani 1 1 d . . .
O1 O 0.4007(3) 0.86503(18) 0.35339(15) 0.0565(8) Uani 1 1 d . A .
N1 N -0.1657(3) 0.7844(2) 0.3460(2) 0.0619(11) Uani 1 1 d . . .
N2 N -0.1964(4) 0.8486(3) 0.3445(2) 0.0748(14) Uani 1 1 d . . .
N3 N -0.0251(3) 0.8386(2) 0.32921(19) 0.0524(10) Uani 1 1 d . . .
N4 N 0.1072(3) 0.73241(19) 0.33243(17) 0.0473(9) Uani 1 1 d . . .
N5 N -0.4690(4) 0.5978(3) 0.3940(2) 0.0760(14) Uani 1 1 d . . .
C1 C 0.2164(4) 0.9354(3) 0.4608(2) 0.0575(12) Uani 0.529(17) 1 d P A 1
C2 C 0.1105(11) 0.9606(7) 0.4500(6) 0.080(5) Uani 0.529(17) 1 d P A 1
C3 C 0.0952(16) 1.0237(10) 0.4674(8) 0.106(7) Uani 0.529(17) 1 d P A 1
C4 C 0.1908(8) 1.0641(4) 0.4983(5) 0.109(3) Uani 0.529(17) 1 d P A 1
C5 C 0.2852(15) 1.0352(8) 0.5006(11) 0.114(7) Uani 0.529(17) 1 d P A 1
C6 C 0.3009(11) 0.9708(6) 0.4856(7) 0.075(4) Uani 0.529(17) 1 d P A 1
C1B C 0.2164(4) 0.9354(3) 0.4608(2) 0.0575(12) Uani 0.471(17) 1 d P A 2
C2B C 0.1735(18) 0.9886(9) 0.4251(8) 0.098(6) Uani 0.471(17) 1 d P A 2
C3B C 0.156(3) 1.0530(10) 0.4458(12) 0.124(8) Uani 0.471(17) 1 d P A 2
C4B C 0.1908(8) 1.0641(4) 0.4983(5) 0.109(3) Uani 0.471(17) 1 d P A 2
C5B C 0.249(2) 1.0173(11) 0.5446(11) 0.120(8) Uani 0.471(17) 1 d P A 2
C6B C 0.2591(18) 0.9521(9) 0.5224(8) 0.105(7) Uani 0.471(17) 1 d P A 2
C7 C -0.0984(14) 1.0885(5) 0.3255(6) 0.160(5) Uani 1 1 d . . .
H7A H -0.0956 1.1341 0.3248 0.192 Uiso 1 1 calc R . .
C8 C -0.6405(9) 0.4485(5) 0.2940(6) 0.134(3) Uani 1 1 d . . .
H8A H -0.6796 0.4141 0.2731 0.161 Uiso 1 1 calc R . .
C9 C -0.1867(13) 1.0564(6) 0.3394(10) 0.255(11) Uani 1 1 d . . .
H9A H -0.2452 1.0807 0.3473 0.306 Uiso 1 1 calc R . .
C10 C -0.5657(8) 0.4845(5) 0.2667(5) 0.128(3) Uani 1 1 d . . .
H10A H -0.5579 0.4740 0.2279 0.154 Uiso 1 1 calc R . .
C11 C 0.3081(8) 0.7286(4) 0.1641(4) 0.103(2) Uani 1 1 d . A .
H11A H 0.2739 0.6927 0.1431 0.124 Uiso 1 1 calc R . .
C12 C -0.0173(11) 1.0527(4) 0.3131(4) 0.142(4) Uani 1 1 d . . .
H12A H 0.0430 1.0735 0.3034 0.170 Uiso 1 1 calc R . .
C13 C -0.5515(7) 0.6205(4) 0.5407(4) 0.106(3) Uani 1 1 d . . .
H13A H -0.5393 0.6454 0.5757 0.128 Uiso 1 1 calc R . .
C14 C 0.4164(8) 1.0446(4) 0.3654(4) 0.114(3) Uani 1 1 d . . .
H14A H 0.4563 1.0772 0.3886 0.137 Uiso 1 1 calc R . .
C15 C 0.3342(8) 1.0618(3) 0.3192(4) 0.102(2) Uani 1 1 d . A .
H15A H 0.3167 1.1057 0.3119 0.122 Uiso 1 1 calc R . .
C16 C -0.1900(8) 0.9893(5) 0.3419(8) 0.202(7) Uani 1 1 d . A .
H16A H -0.2496 0.9688 0.3526 0.242 Uiso 1 1 calc R . .
C17 C -0.6290(7) 0.5706(5) 0.5336(5) 0.115(3) Uani 1 1 d . . .
H17A H -0.6668 0.5627 0.5642 0.138 Uiso 1 1 calc R . .
C18 C -0.0210(9) 0.9844(3) 0.3146(3) 0.108(3) Uani 1 1 d . A .
H18A H 0.0369 0.9606 0.3055 0.130 Uiso 1 1 calc R . .
C19 C -0.6506(6) 0.5334(4) 0.4833(4) 0.099(2) Uani 1 1 d . . .
H19A H -0.7035 0.5007 0.4791 0.119 Uiso 1 1 calc R . .
C20 C 0.4190(8) 0.7390(4) 0.1675(3) 0.094(2) Uani 1 1 d . . .
H20A H 0.4602 0.7084 0.1514 0.112 Uiso 1 1 calc R . .
C21 C -0.6556(6) 0.4636(4) 0.3494(5) 0.103(2) Uani 1 1 d . . .
H21A H -0.7046 0.4397 0.3668 0.123 Uiso 1 1 calc R . .
C22 C 0.1302(7) 0.6913(4) 0.5138(4) 0.098(2) Uani 1 1 d . A .
H22A H 0.1455 0.6467 0.5158 0.118 Uiso 1 1 calc R . .
C23 C 0.0291(7) 0.7809(5) 0.5393(4) 0.105(3) Uani 1 1 d . A .
H23A H -0.0238 0.7973 0.5588 0.126 Uiso 1 1 calc R . .
C24 C -0.5048(6) 0.5345(4) 0.2973(4) 0.099(2) Uani 1 1 d . . .
H24A H -0.4542 0.5571 0.2802 0.119 Uiso 1 1 calc R . .
C25 C -0.1059(6) 0.9518(3) 0.3287(3) 0.0827(19) Uani 1 1 d . . .
C26 C 0.4668(6) 0.7938(4) 0.1944(3) 0.084(2) Uani 1 1 d . A .
H26A H 0.5400 0.8020 0.1949 0.100 Uiso 1 1 calc R . .
C27 C 0.0837(6) 0.8242(4) 0.5075(4) 0.091(2) Uani 1 1 d . . .
H27A H 0.0664 0.8686 0.5057 0.110 Uiso 1 1 calc R A .
C28 C 0.2484(6) 0.7722(3) 0.1920(3) 0.0835(18) Uani 1 1 d . . .
H28A H 0.1748 0.7645 0.1908 0.100 Uiso 1 1 calc R A .
C29 C 0.0514(7) 0.7166(5) 0.5422(4) 0.103(3) Uani 1 1 d . . .
H29A H 0.0137 0.6888 0.5634 0.123 Uiso 1 1 calc R A .
C30 C -0.0469(6) 0.9241(4) 0.1249(3) 0.0865(19) Uani 1 1 d . A .
H30A H -0.1207 0.9139 0.1158 0.104 Uiso 1 1 calc R . .
C31 C 0.5319(5) 0.8012(3) 0.5267(3) 0.0783(17) Uani 1 1 d . A .
H31A H 0.5621 0.7884 0.5657 0.094 Uiso 1 1 calc R . .
C32 C -0.5966(5) 0.5156(4) 0.3806(4) 0.0838(19) Uani 1 1 d . . .
C33 C -0.0009(7) 0.9617(4) 0.0856(3) 0.096(2) Uani 1 1 d . . .
H33A H -0.0443 0.9772 0.0504 0.115 Uiso 1 1 calc R . .
C34 C -0.4919(7) 0.6337(4) 0.4963(3) 0.095(2) Uani 1 1 d . . .
H34A H -0.4403 0.6670 0.5004 0.114 Uiso 1 1 calc R . .
C35 C 0.1869(5) 0.7332(3) 0.4819(3) 0.0759(16) Uani 1 1 d . . .
H35A H 0.2400 0.7163 0.4628 0.091 Uiso 1 1 calc R A .
C36 C 0.5969(5) 0.8090(3) 0.4844(3) 0.0776(17) Uani 1 1 d . . .
H36A H 0.6709 0.7996 0.4948 0.093 Uiso 1 1 calc R . .
C37 C 0.1083(6) 0.9761(4) 0.0983(3) 0.087(2) Uani 1 1 d . A .
H37A H 0.1386 1.0012 0.0716 0.105 Uiso 1 1 calc R . .
C38 C -0.5208(5) 0.5502(4) 0.3539(3) 0.0788(17) Uani 1 1 d . . .
C39 C -0.5928(5) 0.5447(3) 0.4381(3) 0.0795(18) Uani 1 1 d . . .
C40 C 0.4411(6) 0.9805(3) 0.3780(3) 0.087(2) Uani 1 1 d . A .
H40A H 0.4969 0.9694 0.4099 0.105 Uiso 1 1 calc R . .
C41 C -0.3341(4) 0.7231(3) 0.3157(3) 0.0752(17) Uani 1 1 d . . .
H41A H -0.3458 0.7448 0.2790 0.090 Uiso 1 1 calc R . .
C42 C -0.2974(5) 0.6565(4) 0.4240(3) 0.0812(19) Uani 1 1 d . . .
H42A H -0.2841 0.6336 0.4601 0.097 Uiso 1 1 calc R . .
C43 C 0.0326(6) 0.6047(3) 0.3300(3) 0.0858(19) Uani 1 1 d . A .
H43A H 0.0078 0.5617 0.3284 0.103 Uiso 1 1 calc R . .
C44 C 0.1732(5) 0.9534(3) 0.1506(2) 0.0719(15) Uani 1 1 d . . .
H44A H 0.2472 0.9629 0.1588 0.086 Uiso 1 1 calc R A .
C45 C -0.4095(4) 0.6782(3) 0.3281(3) 0.0771(18) Uani 1 1 d . . .
H45A H -0.4731 0.6706 0.2999 0.093 Uiso 1 1 calc R . .
C46 C 0.0184(5) 0.9017(3) 0.1781(3) 0.0671(14) Uani 1 1 d . . .
H46A H -0.0123 0.8769 0.2048 0.081 Uiso 1 1 calc R A .
C47 C -0.2413(4) 0.7354(3) 0.3583(3) 0.0700(15) Uani 1 1 d . . .
C48 C 0.2942(4) 0.6974(3) 0.3344(3) 0.0721(16) Uani 1 1 d . . .
H48A H 0.3040 0.7441 0.3346 0.108 Uiso 1 1 calc R A .
H48B H 0.3163 0.6791 0.2998 0.108 Uiso 1 1 calc R . .
H48C H 0.3377 0.6790 0.3701 0.108 Uiso 1 1 calc R . .
C49 C -0.5141(5) 0.5945(3) 0.4461(3) 0.0733(16) Uani 1 1 d . . .
C50 C -0.2230(5) 0.7027(4) 0.4128(3) 0.0818(19) Uani 1 1 d . . .
H50A H -0.1610 0.7118 0.4417 0.098 Uiso 1 1 calc R . .
C51 C -0.3908(4) 0.6442(3) 0.3824(3) 0.0724(16) Uani 1 1 d . . .
C52 C 0.4069(5) 0.8378(3) 0.2213(3) 0.0702(15) Uani 1 1 d . . .
H52A H 0.4404 0.8754 0.2394 0.084 Uiso 1 1 calc R A .
C53 C 0.1640(4) 0.8003(3) 0.4787(2) 0.0573(12) Uani 1 1 d . A .
C54 C -0.1098(4) 0.8800(3) 0.3342(2) 0.0624(13) Uani 1 1 d . A .
C55 C 0.1763(4) 0.6819(3) 0.3323(2) 0.0580(12) Uani 1 1 d . A .
C56 C 0.2762(6) 1.0134(3) 0.2829(3) 0.0758(16) Uani 1 1 d . . .
H56A H 0.2214 1.0255 0.2508 0.091 Uiso 1 1 calc R A .
C57 C -0.0390(5) 0.6559(3) 0.3306(3) 0.0727(16) Uani 1 1 d . . .
H57A H -0.1125 0.6480 0.3296 0.087 Uiso 1 1 calc R A .
C58 C 0.4212(5) 0.8130(3) 0.5097(3) 0.0670(14) Uani 1 1 d . . .
H58A H 0.3768 0.8055 0.5374 0.080 Uiso 1 1 calc R A .
C59 C 0.1282(4) 0.9161(3) 0.1914(2) 0.0570(12) Uani 1 1 d . A .
C60 C 0.2996(4) 0.9469(3) 0.2942(2) 0.0587(13) Uani 1 1 d . A .
C61 C 0.1401(5) 0.6175(3) 0.3316(3) 0.0747(16) Uani 1 1 d . . .
H61A H 0.1891 0.5831 0.3323 0.090 Uiso 1 1 calc R A .
C62 C 0.3824(4) 0.9319(3) 0.3430(2) 0.0610(13) Uani 1 1 d . . .
C63 C 0.5541(4) 0.8304(3) 0.4275(3) 0.0690(15) Uani 1 1 d . A .
H63A H 0.5984 0.8354 0.3995 0.083 Uiso 1 1 calc R . .
C64 C -0.0641(4) 0.7791(2) 0.3362(2) 0.0515(11) Uani 1 1 d . A .
C65 C 0.3739(4) 0.8356(2) 0.4527(2) 0.0533(12) Uani 1 1 d . A .
C66 C 0.0009(4) 0.7195(2) 0.3328(2) 0.0529(11) Uani 1 1 d . A .
C67 C 0.2979(4) 0.8267(2) 0.2216(2) 0.0535(12) Uani 1 1 d . A .
C68 C 0.4433(4) 0.8445(2) 0.4121(2) 0.0547(12) Uani 1 1 d . . .
B1 B 0.7921(9) 0.7574(7) 0.1584(6) 0.116(4) Uani 1 1 d . . .
F1 F 0.8824(11) 0.7283(8) 0.1683(7) 0.345(9) Uani 1 1 d . . .
F2 F 0.7845(9) 0.7766(8) 0.1039(4) 0.314(8) Uani 1 1 d . . .
F3 F 0.8052(8) 0.8048(5) 0.1961(4) 0.229(4) Uani 1 1 d . . .
F4 F 0.7011(6) 0.7264(4) 0.1640(4) 0.184(3) 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 2.085(4) . ?
Cu1 N4 2.118(4) . ?
Cu1 P2 2.2470(14) . ?
Cu1 P3 2.3148(15) . ?
P3 C53 1.830(5) . ?
P3 C1 1.833(5) . ?
P3 C65 1.842(5) . ?
P2 C67 1.829(5) . ?
P2 C60 1.830(5) . ?
P2 C59 1.833(5) . ?
O1 C62 1.394(6) . ?
O1 C68 1.400(6) . ?
N1 C64 1.339(6) . ?
N1 N2 1.362(7) . ?
N1 C47 1.442(7) . ?
N2 C54 1.321(8) . ?
N3 C64 1.329(6) . ?
N3 C54 1.378(6) . ?
N4 C55 1.347(6) . ?
N4 C66 1.358(6) . ?
N5 C38 1.399(9) . ?
N5 C49 1.411(8) . ?
N5 C51 1.423(8) . ?
C1 C6 1.313(13) . ?
C1 C2 1.399(13) . ?
C2 C3 1.37(2) . ?
C3 C4 1.51(2) . ?
C4 C5 1.313(19) . ?
C5 C6 1.380(18) . ?
C2B C3B 1.43(2) . ?
C5B C6B 1.44(3) . ?
C7 C12 1.327(16) . ?
C7 C9 1.38(2) . ?
C8 C21 1.347(13) . ?
C8 C10 1.426(14) . ?
C9 C16 1.370(17) . ?
C10 C24 1.377(12) . ?
C11 C20 1.392(12) . ?
C11 C28 1.394(10) . ?
C12 C18 1.395(10) . ?
C13 C17 1.393(13) . ?
C13 C34 1.397(10) . ?
C14 C40 1.361(11) . ?
C14 C15 1.362(12) . ?
C15 C56 1.394(10) . ?
C16 C25 1.382(11) . ?
C17 C19 1.355(13) . ?
C18 C25 1.346(11) . ?
C19 C39 1.390(9) . ?
C20 C26 1.356(11) . ?
C21 C32 1.403(11) . ?
C22 C29 1.382(12) . ?
C22 C35 1.401(9) . ?
C23 C29 1.341(12) . ?
C23 C27 1.401(10) . ?
C24 C38 1.380(10) . ?
C25 C54 1.470(9) . ?
C26 C52 1.387(8) . ?
C27 C53 1.392(8) . ?
C28 C67 1.381(8) . ?
C30 C33 1.386(10) . ?
C30 C46 1.396(9) . ?
C31 C58 1.385(8) . ?
C31 C36 1.389(9) . ?
C32 C38 1.415(9) . ?
C32 C39 1.427(10) . ?
C33 C37 1.372(11) . ?
C34 C49 1.377(10) . ?
C35 C53 1.396(8) . ?
C36 C63 1.369(9) . ?
C37 C44 1.381(8) . ?
C39 C49 1.402(9) . ?
C40 C62 1.388(8) . ?
C41 C47 1.380(8) . ?
C41 C45 1.384(8) . ?
C42 C51 1.374(9) . ?
C42 C50 1.385(9) . ?
C43 C61 1.365(9) . ?
C43 C57 1.378(9) . ?
C44 C59 1.402(7) . ?
C45 C51 1.396(9) . ?
C46 C59 1.380(8) . ?
C47 C50 1.386(8) . ?
C48 C55 1.503(7) . ?
C52 C67 1.385(8) . ?
C55 C61 1.387(8) . ?
C56 C60 1.402(8) . ?
C57 C66 1.387(7) . ?
C58 C65 1.394(7) . ?
C60 C62 1.395(8) . ?
C63 C68 1.392(8) . ?
C64 C66 1.474(7) . ?
C65 C68 1.400(7) . ?
B1 F1 1.257(15) . ?
B1 F3 1.280(12) . ?
B1 F2 1.286(15) . ?
B1 F4 1.333(11) . ?

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 N4 80.62(15) . . ?
N3 Cu1 P2 120.44(12) . . ?
N4 Cu1 P2 121.71(11) . . ?
N3 Cu1 P3 106.64(12) . . ?
N4 Cu1 P3 102.28(11) . . ?
P2 Cu1 P3 118.27(5) . . ?
C53 P3 C1 103.7(2) . . ?
C53 P3 C65 104.2(2) . . ?
C1 P3 C65 102.4(2) . . ?
C53 P3 Cu1 108.29(17) . . ?
C1 P3 Cu1 117.82(18) . . ?
C65 P3 Cu1 118.64(16) . . ?
C67 P2 C60 107.6(2) . . ?
C67 P2 C59 98.9(2) . . ?
C60 P2 C59 105.3(3) . . ?
C67 P2 Cu1 116.37(16) . . ?
C60 P2 Cu1 105.48(16) . . ?
C59 P2 Cu1 122.20(17) . . ?
C62 O1 C68 118.2(4) . . ?
C64 N1 N2 110.3(4) . . ?
C64 N1 C47 131.2(5) . . ?
N2 N1 C47 118.5(4) . . ?
C54 N2 N1 103.5(4) . . ?
C64 N3 C54 104.1(4) . . ?
C64 N3 Cu1 110.3(3) . . ?
C54 N3 Cu1 144.1(4) . . ?
C55 N4 C66 118.9(4) . . ?
C55 N4 Cu1 128.0(3) . . ?
C66 N4 Cu1 113.1(3) . . ?
C38 N5 C49 107.7(5) . . ?
C38 N5 C51 125.9(5) . . ?
C49 N5 C51 126.3(6) . . ?
C6 C1 C2 121.9(9) . . ?
C6 C1 P3 123.6(6) . . ?
C2 C1 P3 114.1(6) . . ?
C3 C2 C1 118.4(13) . . ?
C2 C3 C4 120.3(13) . . ?
C5 C4 C3 113.5(10) . . ?
C4 C5 C6 126.1(14) . . ?
C1 C6 C5 119.1(12) . . ?
C12 C7 C9 118.1(10) . . ?
C21 C8 C10 121.1(10) . . ?
C16 C9 C7 121.1(12) . . ?
C24 C10 C8 120.5(10) . . ?
C20 C11 C28 119.9(7) . . ?
C7 C12 C18 121.0(12) . . ?
C17 C13 C34 121.1(9) . . ?
C40 C14 C15 120.9(7) . . ?
C14 C15 C56 120.1(7) . . ?
C9 C16 C25 120.9(13) . . ?
C19 C17 C13 121.7(8) . . ?
C25 C18 C12 122.1(9) . . ?
C17 C19 C39 119.1(8) . . ?
C26 C20 C11 119.8(6) . . ?
C8 C21 C32 119.2(9) . . ?
C29 C22 C35 119.8(7) . . ?
C29 C23 C27 121.6(7) . . ?
C10 C24 C38 118.4(8) . . ?
C18 C25 C16 116.8(8) . . ?
C18 C25 C54 123.5(6) . . ?
C16 C25 C54 119.6(8) . . ?
C20 C26 C52 120.2(7) . . ?
C53 C27 C23 119.6(7) . . ?
C67 C28 C11 120.4(7) . . ?
C23 C29 C22 120.1(7) . . ?
C33 C30 C46 119.5(7) . . ?
C58 C31 C36 118.7(6) . . ?
C21 C32 C38 119.5(8) . . ?
C21 C32 C39 134.1(7) . . ?
C38 C32 C39 106.4(6) . . ?
C37 C33 C30 120.5(6) . . ?
C49 C34 C13 116.0(8) . . ?
C53 C35 C22 120.3(7) . . ?
C63 C36 C31 121.2(6) . . ?
C33 C37 C44 120.1(6) . . ?
C24 C38 N5 129.5(6) . . ?
C24 C38 C32 121.3(7) . . ?
N5 C38 C32 109.2(6) . . ?
C19 C39 C49 118.7(8) . . ?
C19 C39 C32 132.9(7) . . ?
C49 C39 C32 108.4(6) . . ?
C14 C40 C62 119.6(7) . . ?
C47 C41 C45 119.5(6) . . ?
C51 C42 C50 120.7(6) . . ?
C61 C43 C57 119.7(6) . . ?
C37 C44 C59 120.5(6) . . ?
C41 C45 C51 120.4(6) . . ?
C59 C46 C30 120.5(6) . . ?
C41 C47 C50 120.4(6) . . ?
C41 C47 N1 119.0(5) . . ?
C50 C47 N1 120.5(5) . . ?
C34 C49 C39 123.3(6) . . ?
C34 C49 N5 128.3(6) . . ?
C39 C49 N5 108.3(6) . . ?
C42 C50 C47 119.6(6) . . ?
C42 C51 C45 119.3(6) . . ?
C42 C51 N5 121.1(6) . . ?
C45 C51 N5 119.6(6) . . ?
C67 C52 C26 121.1(6) . . ?
C27 C53 C35 118.6(5) . . ?
C27 C53 P3 121.1(5) . . ?
C35 C53 P3 119.9(4) . . ?
N2 C54 N3 112.9(5) . . ?
N2 C54 C25 122.7(5) . . ?
N3 C54 C25 124.4(6) . . ?
N4 C55 C61 121.0(5) . . ?
N4 C55 C48 117.8(5) . . ?
C61 C55 C48 121.1(5) . . ?
C15 C56 C60 120.7(7) . . ?
C43 C57 C66 118.5(5) . . ?
C31 C58 C65 122.3(6) . . ?
C46 C59 C44 119.0(5) . . ?
C46 C59 P2 119.1(4) . . ?
C44 C59 P2 121.7(4) . . ?
C62 C60 C56 117.0(5) . . ?
C62 C60 P2 118.1(4) . . ?
C56 C60 P2 123.9(5) . . ?
C43 C61 C55 120.0(5) . . ?
C40 C62 O1 123.4(6) . . ?
C40 C62 C60 121.7(6) . . ?
O1 C62 C60 114.9(4) . . ?
C36 C63 C68 119.2(6) . . ?
N3 C64 N1 109.2(4) . . ?
N3 C64 C66 121.8(4) . . ?
N1 C64 C66 129.0(5) . . ?
C58 C65 C68 116.9(5) . . ?
C58 C65 P3 122.6(4) . . ?
C68 C65 P3 120.5(4) . . ?
N4 C66 C57 121.8(5) . . ?
N4 C66 C64 113.2(4) . . ?
C57 C66 C64 125.0(5) . . ?
C28 C67 C52 118.5(5) . . ?
C28 C67 P2 117.1(4) . . ?
C52 C67 P2 124.4(4) . . ?
C63 C68 C65 121.7(5) . . ?
C63 C68 O1 118.3(5) . . ?
C65 C68 O1 119.9(4) . . ?
F1 B1 F3 104.2(13) . . ?
F1 B1 F2 102.0(12) . . ?
F3 B1 F2 113.1(14) . . ?
F1 B1 F4 121.0(15) . . ?
F3 B1 F4 107.0(10) . . ?
F2 B1 F4 109.6(10) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.055
