# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_P1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H58 B2 Cl2 Cu2 F8 N10 P2'
_chemical_formula_weight         1388.73

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'
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   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                   10.470(3)
_cell_length_b                   15.697(4)
_cell_length_c                   39.879(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.893(4)
_cell_angle_gamma                90.00
_cell_volume                     6551(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      21.15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2840
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_T_max  0.7010
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68119
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11539
_reflns_number_gt                8557
_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)+(0.0526P)²+11.0017P] 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         11539
_refine_ls_number_parameters     802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.39715(5) 0.30287(3) 0.068242(13) 0.04413(15) Uani 1 1 d . . .
N1 N 0.3791(3) 0.4225(2) 0.04473(8) 0.0411(8) Uani 1 1 d . . .
N2 N 0.1284(3) 0.3588(2) 0.06936(9) 0.0502(9) Uani 1 1 d . . .
N3 N 0.2167(4) 0.3110(2) 0.08639(9) 0.0530(9) Uani 1 1 d . . .
N4 N 0.6097(3) 0.4136(2) 0.09172(9) 0.0467(8) Uani 1 1 d . . .
N5 N 0.5304(3) 0.3516(2) 0.10234(9) 0.0472(8) Uani 1 1 d . . .
P1 P 0.45555(10) 0.18244(6) 0.04515(3) 0.0406(2) Uani 1 1 d . . .
C1 C 0.4789(4) 0.4764(3) 0.04618(10) 0.0437(10) Uani 1 1 d . . .
C2 C 0.4666(5) 0.5617(3) 0.03844(11) 0.0558(12) Uani 1 1 d . . .
H2 H 0.5374 0.5976 0.0395 0.067 Uiso 1 1 calc R . .
C3 C 0.3475(5) 0.5930(3) 0.02916(12) 0.0621(13) Uani 1 1 d . . .
H3 H 0.3370 0.6503 0.0237 0.075 Uiso 1 1 calc R . .
C4 C 0.2453(5) 0.5389(3) 0.02808(11) 0.0575(12) Uani 1 1 d . . .
H4 H 0.1643 0.5591 0.0220 0.069 Uiso 1 1 calc R . .
C5 C 0.2630(4) 0.4536(3) 0.03617(10) 0.0462(10) Uani 1 1 d . . .
C6 C 0.1545(4) 0.3914(3) 0.03600(11) 0.0542(11) Uani 1 1 d . . .
H6A H 0.0782 0.4189 0.0268 0.065 Uiso 1 1 calc R . .
H6B H 0.1744 0.3439 0.0215 0.065 Uiso 1 1 calc R . .
C7 C 0.0211(5) 0.3650(3) 0.08639(14) 0.0634(13) Uani 1 1 d . . .
H7 H -0.0522 0.3946 0.0796 0.076 Uiso 1 1 calc R . .
C8 C 0.0385(5) 0.3203(3) 0.11532(15) 0.0714(15) Uani 1 1 d . . .
H8 H -0.0197 0.3132 0.1322 0.086 Uiso 1 1 calc R . .
C9 C 0.1609(5) 0.2874(3) 0.11435(13) 0.0625(13) Uani 1 1 d . . .
H9 H 0.1989 0.2535 0.1310 0.075 Uiso 1 1 calc R . .
C10 C 0.6048(4) 0.4380(3) 0.05627(11) 0.0501(11) Uani 1 1 d . . .
H10A H 0.6195 0.3881 0.0426 0.060 Uiso 1 1 calc R . .
H10B H 0.6722 0.4788 0.0522 0.060 Uiso 1 1 calc R . .
C11 C 0.6858(4) 0.4427(3) 0.11683(12) 0.0598(12) Uani 1 1 d . . .
H11 H 0.7478 0.4849 0.1154 0.072 Uiso 1 1 calc R . .
C12 C 0.6555(5) 0.3993(4) 0.14458(13) 0.0694(14) Uani 1 1 d . . .
H12 H 0.6917 0.4058 0.1660 0.083 Uiso 1 1 calc R . .
C13 C 0.5598(5) 0.3431(3) 0.13467(11) 0.0586(12) Uani 1 1 d . . .
H13 H 0.5211 0.3046 0.1489 0.070 Uiso 1 1 calc R . .
C14 C 0.6063(4) 0.1864(2) 0.02284(12) 0.0467(10) Uani 1 1 d . . .
C15 C 0.7130(5) 0.2156(3) 0.04075(16) 0.0686(14) Uani 1 1 d . . .
H15 H 0.7073 0.2298 0.0633 0.082 Uiso 1 1 calc R . .
C16 C 0.8279(5) 0.2237(4) 0.0251(2) 0.090(2) Uani 1 1 d . . .
H16 H 0.8999 0.2421 0.0373 0.108 Uiso 1 1 calc R . .
C17 C 0.8371(7) 0.2048(4) -0.0085(2) 0.098(3) Uani 1 1 d . . .
H17 H 0.9143 0.2117 -0.0191 0.118 Uiso 1 1 calc R . .
C18 C 0.7329(7) 0.1762(3) -0.02593(17) 0.0825(19) Uani 1 1 d . . .
H18 H 0.7392 0.1627 -0.0485 0.099 Uiso 1 1 calc R . .
C19 C 0.6157(5) 0.1666(3) -0.01062(13) 0.0599(13) Uani 1 1 d . . .
H19 H 0.5446 0.1470 -0.0229 0.072 Uiso 1 1 calc R . .
C20 C 0.4831(4) 0.0955(3) 0.07506(10) 0.0443(10) Uani 1 1 d . . .
C21 C 0.5547(5) 0.0241(3) 0.06778(13) 0.0674(14) Uani 1 1 d . . .
H21 H 0.5930 0.0197 0.0471 0.081 Uiso 1 1 calc R . .
C22 C 0.5697(6) -0.0406(3) 0.09101(15) 0.0815(17) Uani 1 1 d . . .
H22 H 0.6184 -0.0881 0.0859 0.098 Uiso 1 1 calc R . .
C23 C 0.5139(6) -0.0356(4) 0.12138(14) 0.0751(16) Uani 1 1 d . . .
H23 H 0.5235 -0.0799 0.1368 0.090 Uiso 1 1 calc R . .
C24 C 0.4438(5) 0.0348(4) 0.12908(12) 0.0696(14) Uani 1 1 d . . .
H24 H 0.4064 0.0389 0.1499 0.083 Uiso 1 1 calc R . .
C25 C 0.4284(5) 0.1002(3) 0.10584(11) 0.0552(11) Uani 1 1 d . . .
H25 H 0.3805 0.1479 0.1112 0.066 Uiso 1 1 calc R . .
C26 C 0.3386(4) 0.1414(2) 0.01442(10) 0.0394(9) Uani 1 1 d . . .
C27 C 0.2925(4) 0.1968(3) -0.01019(11) 0.0525(11) Uani 1 1 d . . .
H27 H 0.3246 0.2520 -0.0110 0.063 Uiso 1 1 calc R . .
C28 C 0.2000(5) 0.1717(3) -0.03354(13) 0.0633(13) Uani 1 1 d . . .
H28 H 0.1715 0.2093 -0.0502 0.076 Uiso 1 1 calc R . .
C29 C 0.1502(5) 0.0909(3) -0.03206(14) 0.0698(15) Uani 1 1 d . . .
H29 H 0.0864 0.0740 -0.0474 0.084 Uiso 1 1 calc R . .
C30 C 0.1945(5) 0.0353(3) -0.00790(14) 0.0658(14) Uani 1 1 d . . .
H30 H 0.1610 -0.0195 -0.0071 0.079 Uiso 1 1 calc R . .
C31 C 0.2881(4) 0.0598(3) 0.01518(11) 0.0489(10) Uani 1 1 d . . .
H31 H 0.3176 0.0213 0.0314 0.059 Uiso 1 1 calc R . .
Cu2 Cu 0.91889(5) 1.00453(4) 0.225006(14) 0.05024(16) Uani 1 1 d . . .
N6 N 0.7490(3) 0.9939(2) 0.25205(9) 0.0448(8) Uani 1 1 d . . .
N7 N 0.7450(3) 1.1449(2) 0.20750(9) 0.0542(10) Uani 1 1 d . . .
N8 N 0.8706(3) 1.1273(3) 0.21236(10) 0.0555(10) Uani 1 1 d . . .
N9 N 0.9750(3) 0.9788(2) 0.29711(10) 0.0522(9) Uani 1 1 d . . .
N10 N 1.0249(3) 1.0140(2) 0.26932(10) 0.0539(9) Uani 1 1 d . . .
P2 P 0.96525(11) 0.91802(7) 0.18409(3) 0.0459(3) Uani 1 1 d . . .
C32 C 0.7491(4) 0.9567(3) 0.28200(12) 0.0505(11) Uani 1 1 d . . .
C33 C 0.6418(6) 0.9563(4) 0.30155(15) 0.0768(16) Uani 1 1 d . . .
H33 H 0.6435 0.9295 0.3224 0.092 Uiso 1 1 calc R . .
C34 C 0.5336(6) 0.9963(4) 0.28951(17) 0.094(2) Uani 1 1 d . . .
H34 H 0.4603 0.9967 0.3021 0.113 Uiso 1 1 calc R . .
C35 C 0.5337(5) 1.0357(4) 0.25892(15) 0.0719(15) Uani 1 1 d . . .
H35 H 0.4608 1.0634 0.2506 0.086 Uiso 1 1 calc R . .
C36 C 0.6433(4) 1.0339(3) 0.24059(12) 0.0505(11) Uani 1 1 d . . .
C37 C 0.6516(4) 1.0766(3) 0.20691(12) 0.0595(12) Uani 1 1 d . . .
H37A H 0.6748 1.0346 0.1903 0.071 Uiso 1 1 calc R . .
H37B H 0.5685 1.0994 0.2003 0.071 Uiso 1 1 calc R . .
C38 C 0.7261(5) 1.2290(4) 0.20427(16) 0.0842(18) Uani 1 1 d . . .
H38 H 0.6477 1.2560 0.2008 0.101 Uiso 1 1 calc R . .
C39 C 0.8423(6) 1.2677(4) 0.2069(2) 0.101(2) Uani 1 1 d . . .
H39 H 0.8594 1.3258 0.2057 0.121 Uiso 1 1 calc R . .
C40 C 0.9290(5) 1.2025(3) 0.21181(15) 0.0723(15) Uani 1 1 d . . .
H40 H 1.0169 1.2101 0.2144 0.087 Uiso 1 1 calc R . .
C41 C 0.8723(5) 0.9167(3) 0.29385(13) 0.0614(13) Uani 1 1 d . . .
H41A H 0.8605 0.8897 0.3154 0.074 Uiso 1 1 calc R . .
H41B H 0.8960 0.8729 0.2781 0.074 Uiso 1 1 calc R . .
C42 C 1.0311(5) 1.0112(3) 0.32515(13) 0.0632(13) Uani 1 1 d . . .
H42 H 1.0126 0.9972 0.3471 0.076 Uiso 1 1 calc R . .
C43 C 1.1195(5) 1.0678(3) 0.31526(14) 0.0715(15) Uani 1 1 d . . .
H43 H 1.1739 1.1002 0.3290 0.086 Uiso 1 1 calc R . .
C44 C 1.1131(4) 1.0679(3) 0.28092(13) 0.0623(13) Uani 1 1 d . . .
H44 H 1.1640 1.1013 0.2675 0.075 Uiso 1 1 calc R . .
C45 C 0.8397(4) 0.8427(3) 0.17118(11) 0.0483(10) Uani 1 1 d . . .
C46 C 0.7573(5) 0.8150(3) 0.19529(14) 0.0664(14) Uani 1 1 d . . .
H46 H 0.7665 0.8352 0.2171 0.080 Uiso 1 1 calc R . .
C47 C 0.6612(5) 0.7574(4) 0.18715(18) 0.0836(18) Uani 1 1 d . . .
H47 H 0.6076 0.7377 0.2036 0.100 Uiso 1 1 calc R . .
C48 C 0.6454(5) 0.7296(4) 0.1548(2) 0.0850(19) Uani 1 1 d . . .
H48 H 0.5792 0.6922 0.1492 0.102 Uiso 1 1 calc R . .
C49 C 0.7251(6) 0.7559(4) 0.13084(16) 0.0784(16) Uani 1 1 d . . .
H49 H 0.7143 0.7359 0.1090 0.094 Uiso 1 1 calc R . .
C50 C 0.8228(5) 0.8127(3) 0.13884(12) 0.0643(13) Uani 1 1 d . . .
H50 H 0.8773 0.8306 0.1223 0.077 Uiso 1 1 calc R . .
C51 C 1.0021(4) 0.9714(3) 0.14500(11) 0.0516(11) Uani 1 1 d . . .
C52 C 0.9237(6) 1.0374(4) 0.13395(14) 0.0825(18) Uani 1 1 d . . .
H52 H 0.8546 1.0534 0.1466 0.099 Uiso 1 1 calc R . .
C53 C 0.9467(8) 1.0799(4) 0.10428(16) 0.100(2) Uani 1 1 d . . .
H53 H 0.8923 1.1233 0.0969 0.120 Uiso 1 1 calc R . .
C54 C 1.0477(7) 1.0584(4) 0.08619(15) 0.089(2) Uani 1 1 d . . .
H54 H 1.0644 1.0881 0.0666 0.107 Uiso 1 1 calc R . .
C55 C 1.1254(6) 0.9937(5) 0.09618(15) 0.0910(19) Uani 1 1 d . . .
H55 H 1.1941 0.9786 0.0832 0.109 Uiso 1 1 calc R . .
C56 C 1.1038(5) 0.9502(4) 0.12536(13) 0.0702(14) Uani 1 1 d . . .
H56 H 1.1581 0.9060 0.1320 0.084 Uiso 1 1 calc R . .
C57 C 1.1032(4) 0.8503(3) 0.19352(11) 0.0495(11) Uani 1 1 d . . .
C58 C 1.2173(4) 0.8900(4) 0.20339(14) 0.0704(15) Uani 1 1 d . . .
H58 H 1.2225 0.9492 0.2042 0.084 Uiso 1 1 calc R . .
C59 C 1.3228(5) 0.8407(5) 0.21202(17) 0.0894(19) Uani 1 1 d . . .
H59 H 1.3997 0.8669 0.2181 0.107 Uiso 1 1 calc R . .
C60 C 1.3153(5) 0.7535(4) 0.21167(16) 0.0848(18) Uani 1 1 d . . .
H60 H 1.3866 0.7209 0.2177 0.102 Uiso 1 1 calc R . .
C61 C 1.2042(6) 0.7149(4) 0.20256(16) 0.0798(17) Uani 1 1 d . . .
H61 H 1.1992 0.6557 0.2025 0.096 Uiso 1 1 calc R . .
C62 C 1.0975(5) 0.7626(3) 0.19332(12) 0.0591(12) Uani 1 1 d . . .
H62 H 1.0217 0.7353 0.1870 0.071 Uiso 1 1 calc R . .
B1 B 0.8951(6) 0.5973(4) 0.06022(16) 0.0616(15) Uani 1 1 d . . .
F1 F 0.7727(3) 0.6254(2) 0.05495(11) 0.1037(12) Uani 1 1 d . . .
F2 F 0.9154(4) 0.5727(3) 0.09246(9) 0.1180(13) Uani 1 1 d . . .
F3 F 0.9078(4) 0.5238(3) 0.04115(10) 0.1106(13) Uani 1 1 d . . .
F4 F 0.9792(3) 0.6557(3) 0.05110(12) 0.1250(16) Uani 1 1 d . . .
B2 B 0.3236(5) 0.2023(4) 0.20668(17) 0.0630(16) Uani 1 1 d . . .
F5 F 0.3786(8) 0.2172(5) 0.17917(14) 0.220(3) Uani 1 1 d . . .
F6 F 0.4227(6) 0.2285(4) 0.22709(17) 0.196(3) Uani 1 1 d . . .
F7 F 0.3059(4) 0.1182(3) 0.20891(13) 0.1371(17) Uani 1 1 d . . .
F8 F 0.2301(5) 0.2448(3) 0.2112(3) 0.286(6) Uani 1 1 d . . .
C63 C 0.2107(8) 0.6488(7) 0.1125(2) 0.144(4) Uani 1 1 d . . .
H63A H 0.1496 0.6608 0.1296 0.173 Uiso 1 1 calc R . .
H63B H 0.1641 0.6460 0.0911 0.173 Uiso 1 1 calc R . .
Cl1 Cl 0.2802(4) 0.5517(2) 0.12064(6) 0.1811(12) Uani 1 1 d . . .
Cl2 Cl 0.3191(3) 0.7312(2) 0.11138(7) 0.1683(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.049(4) . ?
Cu1 N5 2.063(3) . ?
Cu1 N1 2.104(3) . ?
Cu1 P1 2.1984(12) . ?
N1 C5 1.344(5) . ?
N1 C1 1.345(5) . ?
N2 C7 1.335(6) . ?
N2 N3 1.355(5) . ?
N2 C6 1.459(6) . ?
N3 C9 1.328(6) . ?
N4 C11 1.339(6) . ?
N4 N5 1.356(5) . ?
N4 C10 1.464(5) . ?
N5 C13 1.322(5) . ?
P1 C26 1.821(4) . ?
P1 C20 1.830(4) . ?
P1 C14 1.839(4) . ?
C1 C2 1.380(6) . ?
C1 C10 1.492(6) . ?
C2 C3 1.379(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.498(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.357(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.346(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.377(6) . ?
C14 C15 1.384(7) . ?
C15 C16 1.379(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.351(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.396(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.373(6) . ?
C20 C21 1.384(6) . ?
C21 C22 1.380(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.386(6) . ?
C26 C31 1.387(6) . ?
C27 C28 1.379(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
Cu2 N8 2.052(4) . ?
Cu2 N10 2.061(4) . ?
Cu2 N6 2.117(3) . ?
Cu2 P2 2.1894(13) . ?
N6 C32 1.330(5) . ?
N6 C36 1.339(5) . ?
N7 C38 1.341(6) . ?
N7 N8 1.351(5) . ?
N7 C37 1.450(6) . ?
N8 C40 1.330(6) . ?
N9 C42 1.345(6) . ?
N9 N10 1.358(5) . ?
N9 C41 1.454(6) . ?
N10 C44 1.324(6) . ?
P2 C51 1.822(5) . ?
P2 C57 1.822(5) . ?
P2 C45 1.829(5) . ?
C32 C33 1.388(7) . ?
C32 C41 1.497(6) . ?
C33 C34 1.369(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.368(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.506(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.361(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(8) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.352(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.369(7) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.379(6) . ?
C45 C46 1.383(6) . ?
C46 C47 1.383(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.367(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.354(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(7) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C56 1.383(7) . ?
C51 C52 1.385(7) . ?
C52 C53 1.387(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.343(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.352(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.375(8) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C62 1.379(6) . ?
C57 C58 1.393(6) . ?
C58 C59 1.384(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.371(9) . ?
C59 H59 0.9300 . ?
C60 C61 1.351(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.384(7) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
B1 F4 1.331(7) . ?
B1 F2 1.352(7) . ?
B1 F1 1.365(6) . ?
B1 F3 1.389(7) . ?
B2 F8 1.203(7) . ?
B2 F5 1.278(7) . ?
B2 F7 1.337(7) . ?
B2 F6 1.361(8) . ?
C63 Cl1 1.715(10) . ?
C63 Cl2 1.722(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N5 110.84(15) . . ?
N3 Cu1 N1 91.83(14) . . ?
N5 Cu1 N1 90.68(13) . . ?
N3 Cu1 P1 118.27(11) . . ?
N5 Cu1 P1 113.79(11) . . ?
N1 Cu1 P1 127.06(9) . . ?
C5 N1 C1 118.5(4) . . ?
C5 N1 Cu1 120.3(3) . . ?
C1 N1 Cu1 119.0(3) . . ?
C7 N2 N3 110.9(4) . . ?
C7 N2 C6 128.6(4) . . ?
N3 N2 C6 120.4(3) . . ?
C9 N3 N2 105.3(4) . . ?
C9 N3 Cu1 135.7(3) . . ?
N2 N3 Cu1 118.6(3) . . ?
C11 N4 N5 111.5(4) . . ?
C11 N4 C10 129.4(4) . . ?
N5 N4 C10 119.1(3) . . ?
C13 N5 N4 104.6(4) . . ?
C13 N5 Cu1 137.4(3) . . ?
N4 N5 Cu1 117.9(3) . . ?
C26 P1 C20 105.23(19) . . ?
C26 P1 C14 104.8(2) . . ?
C20 P1 C14 102.80(19) . . ?
C26 P1 Cu1 113.30(13) . . ?
C20 P1 Cu1 114.12(14) . . ?
C14 P1 Cu1 115.39(13) . . ?
N1 C1 C2 122.4(4) . . ?
N1 C1 C10 115.8(4) . . ?
C2 C1 C10 121.8(4) . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 116.3(4) . . ?
C4 C5 C6 122.2(4) . . ?
N2 C6 C5 112.9(4) . . ?
N2 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 C8 107.7(5) . . ?
N2 C7 H7 126.2 . . ?
C8 C7 H7 126.2 . . ?
C7 C8 C9 105.5(5) . . ?
C7 C8 H8 127.3 . . ?
C9 C8 H8 127.3 . . ?
N3 C9 C8 110.7(5) . . ?
N3 C9 H9 124.7 . . ?
C8 C9 H9 124.7 . . ?
N4 C10 C1 111.6(3) . . ?
N4 C10 H10A 109.3 . . ?
C1 C10 H10A 109.3 . . ?
N4 C10 H10B 109.3 . . ?
C1 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N4 C11 C12 107.0(4) . . ?
N4 C11 H11 126.5 . . ?
C12 C11 H11 126.5 . . ?
C11 C12 C13 106.0(4) . . ?
C11 C12 H12 127.0 . . ?
C13 C12 H12 127.0 . . ?
N5 C13 C12 110.9(4) . . ?
N5 C13 H13 124.5 . . ?
C12 C13 H13 124.5 . . ?
C19 C14 C15 119.5(4) . . ?
C19 C14 P1 123.4(4) . . ?
C15 C14 P1 116.9(4) . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 119.3(6) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 119.4(6) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C25 C20 C21 118.4(4) . . ?
C25 C20 P1 118.7(3) . . ?
C21 C20 P1 122.8(3) . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.6(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.9(4) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C31 118.1(4) . . ?
C27 C26 P1 117.7(3) . . ?
C31 C26 P1 124.1(3) . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 119.6(5) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.7(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
N8 Cu2 N10 105.32(15) . . ?
N8 Cu2 N6 89.69(14) . . ?
N10 Cu2 N6 90.37(14) . . ?
N8 Cu2 P2 117.29(12) . . ?
N10 Cu2 P2 123.88(11) . . ?
N6 Cu2 P2 122.80(10) . . ?
C32 N6 C36 119.3(4) . . ?
C32 N6 Cu2 121.1(3) . . ?
C36 N6 Cu2 119.2(3) . . ?
C38 N7 N8 110.7(4) . . ?
C38 N7 C37 129.0(4) . . ?
N8 N7 C37 120.3(4) . . ?
C40 N8 N7 105.2(4) . . ?
C40 N8 Cu2 136.7(3) . . ?
N7 N8 Cu2 117.2(3) . . ?
C42 N9 N10 110.8(4) . . ?
C42 N9 C41 129.0(4) . . ?
N10 N9 C41 120.2(4) . . ?
C44 N10 N9 104.9(4) . . ?
C44 N10 Cu2 134.0(3) . . ?
N9 N10 Cu2 117.4(3) . . ?
C51 P2 C57 104.8(2) . . ?
C51 P2 C45 103.1(2) . . ?
C57 P2 C45 103.8(2) . . ?
C51 P2 Cu2 114.26(16) . . ?
C57 P2 Cu2 113.68(15) . . ?
C45 P2 Cu2 115.82(15) . . ?
N6 C32 C33 122.0(5) . . ?
N6 C32 C41 116.3(4) . . ?
C33 C32 C41 121.7(5) . . ?
C34 C33 C32 118.5(5) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 119.2(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N6 C36 C35 121.4(4) . . ?
N6 C36 C37 116.2(4) . . ?
C35 C36 C37 122.4(4) . . ?
N7 C37 C36 111.9(4) . . ?
N7 C37 H37A 109.2 . . ?
C36 C37 H37A 109.2 . . ?
N7 C37 H37B 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
N7 C38 C39 107.7(5) . . ?
N7 C38 H38 126.2 . . ?
C39 C38 H38 126.2 . . ?
C38 C39 C40 105.2(5) . . ?
C38 C39 H39 127.4 . . ?
C40 C39 H39 127.4 . . ?
N8 C40 C39 111.1(5) . . ?
N8 C40 H40 124.4 . . ?
C39 C40 H40 124.4 . . ?
N9 C41 C32 111.9(4) . . ?
N9 C41 H41A 109.2 . . ?
C32 C41 H41A 109.2 . . ?
N9 C41 H41B 109.2 . . ?
C32 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N9 C42 C43 106.9(5) . . ?
N9 C42 H42 126.6 . . ?
C43 C42 H42 126.6 . . ?
C42 C43 C44 106.3(5) . . ?
C42 C43 H43 126.8 . . ?
C44 C43 H43 126.8 . . ?
N10 C44 C43 111.1(5) . . ?
N10 C44 H44 124.5 . . ?
C43 C44 H44 124.5 . . ?
C50 C45 C46 118.6(4) . . ?
C50 C45 P2 123.6(4) . . ?
C46 C45 P2 117.8(4) . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 119.7(6) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C49 C48 C47 120.7(6) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 120.1(6) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C45 C50 C49 120.4(5) . . ?
C45 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C56 C51 C52 117.3(5) . . ?
C56 C51 P2 124.2(4) . . ?
C52 C51 P2 118.4(4) . . ?
C51 C52 C53 120.9(6) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 120.0(6) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.5(6) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 120.5(6) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 120.8(6) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C62 C57 C58 119.0(4) . . ?
C62 C57 P2 123.2(4) . . ?
C58 C57 P2 117.7(4) . . ?
C59 C58 C57 119.3(5) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C60 C59 C58 120.8(5) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C61 C60 C59 119.9(5) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.6(5) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C57 C62 C61 120.3(5) . . ?
C57 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
F4 B1 F2 111.8(5) . . ?
F4 B1 F1 111.2(5) . . ?
F2 B1 F1 110.8(5) . . ?
F4 B1 F3 110.3(5) . . ?
F2 B1 F3 105.6(5) . . ?
F1 B1 F3 106.9(5) . . ?
F8 B2 F5 114.9(8) . . ?
F8 B2 F7 115.0(6) . . ?
F5 B2 F7 107.8(6) . . ?
F8 B2 F6 110.5(7) . . ?
F5 B2 F6 95.8(6) . . ?
F7 B2 F6 111.3(6) . . ?
Cl1 C63 Cl2 113.4(5) . . ?
Cl1 C63 H63A 108.9 . . ?
Cl2 C63 H63A 108.9 . . ?
Cl1 C63 H63B 108.9 . . ?
Cl2 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.061


_database_code_depnum_ccdc_archive 'CCDC 985983'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_P2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H36 B Cu F4 N5 P'
_chemical_formula_weight         708.02

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'
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           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   20.5475(13)
_cell_length_b                   10.2304(6)
_cell_length_c                   32.811(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6897.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6452
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      20.83

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8099
_exptl_absorpt_correction_T_max  0.8671
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            70486
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12132
_reflns_number_gt                8644
_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)+(0.1020P)²+59.0409P] 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     SHELXL
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(5)
_refine_ls_number_reflns         12132
_refine_ls_number_parameters     856
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.1001
_refine_ls_wR_factor_ref         0.2945
_refine_ls_wR_factor_gt          0.2609
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.077
_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 0.00391(7) 0.75892(15) 0.33321(7) 0.0501(6) Uani 1 1 d . . .
P1 P 0.04336(15) 0.6822(3) 0.27705(11) 0.0443(7) Uani 1 1 d . . .
N1 N -0.0130(5) 0.9527(10) 0.3551(3) 0.050(3) Uani 1 1 d . . .
N2 N 0.0908(6) 0.8011(12) 0.3978(4) 0.062(3) Uani 1 1 d . . .
N3 N 0.0525(6) 0.7022(11) 0.3860(3) 0.054(3) Uani 1 1 d . . .
N4 N -0.1418(6) 0.8240(10) 0.3459(4) 0.060(3) Uani 1 1 d . . .
N5 N -0.1024(7) 0.7190(13) 0.3382(4) 0.076(4) Uani 1 1 d . . .
C1 C -0.0698(8) 1.0150(12) 0.3576(4) 0.059(4) Uani 1 1 d . . .
C2 C -0.0788(7) 1.1232(13) 0.3833(5) 0.065(4) Uani 1 1 d . . .
H2 H -0.1183 1.1673 0.3839 0.078 Uiso 1 1 calc R . .
C3 C -0.0276(9) 1.1630(15) 0.4078(5) 0.077(5) Uani 1 1 d . . .
H3 H -0.0324 1.2322 0.4260 0.093 Uiso 1 1 calc R . .
C4 C 0.0329(6) 1.0949(17) 0.4046(5) 0.074(5) Uani 1 1 d . . .
H4 H 0.0683 1.1188 0.4205 0.089 Uiso 1 1 calc R . .
C5 C 0.0372(5) 0.9992(12) 0.3790(4) 0.048(3) Uani 1 1 d . . .
C6 C 0.1000(7) 0.9206(14) 0.3754(4) 0.057(3) Uani 1 1 d . . .
H6A H 0.1094 0.9017 0.3470 0.069 Uiso 1 1 calc R . .
H6B H 0.1362 0.9697 0.3867 0.069 Uiso 1 1 calc R . .
C7 C 0.1270(7) 0.7724(18) 0.4366(5) 0.066(4) Uani 1 1 d . . .
C8 C 0.0970(10) 0.6510(18) 0.4459(4) 0.090(6) Uani 1 1 d . . .
H8 H 0.1054 0.6013 0.4690 0.108 Uiso 1 1 calc R . .
C9 C 0.0522(10) 0.6166(14) 0.4148(5) 0.081(5) Uani 1 1 d . . .
C10 C 0.0201(10) 0.4897(15) 0.4109(5) 0.084(5) Uani 1 1 d . . .
H10A H -0.0005 0.4836 0.3847 0.126 Uiso 1 1 calc R . .
H10B H -0.0122 0.4809 0.4319 0.126 Uiso 1 1 calc R . .
H10C H 0.0517 0.4212 0.4136 0.126 Uiso 1 1 calc R . .
C11 C 0.1648(10) 0.859(2) 0.4565(5) 0.101(6) Uani 1 1 d . . .
H11A H 0.1785 0.8217 0.4820 0.152 Uiso 1 1 calc R . .
H11B H 0.1405 0.9373 0.4615 0.152 Uiso 1 1 calc R . .
H11C H 0.2023 0.8788 0.4402 0.152 Uiso 1 1 calc R . .
C12 C -0.1183(6) 0.9511(15) 0.3353(5) 0.066(4) Uani 1 1 d . . .
H12A H -0.1030 0.9458 0.3074 0.079 Uiso 1 1 calc R . .
H12B H -0.1559 1.0087 0.3351 0.079 Uiso 1 1 calc R . .
C13 C -0.1973(6) 0.7832(18) 0.3595(5) 0.065(4) Uani 1 1 d . . .
C14 C -0.1978(8) 0.654(2) 0.3587(7) 0.091(6) Uani 1 1 d . . .
H14 H -0.2326 0.6003 0.3652 0.109 Uiso 1 1 calc R . .
C15 C -0.1331(8) 0.6130(16) 0.3456(5) 0.072(5) Uani 1 1 d . . .
C16 C -0.1126(8) 0.4890(19) 0.3390(6) 0.097(6) Uani 1 1 d . . .
H16A H -0.0714 0.4907 0.3252 0.145 Uiso 1 1 calc R . .
H16B H -0.1439 0.4438 0.3225 0.145 Uiso 1 1 calc R . .
H16C H -0.1079 0.4447 0.3646 0.145 Uiso 1 1 calc R . .
C17 C -0.2524(9) 0.8861(19) 0.3719(8) 0.108(7) Uani 1 1 d . . .
H17A H -0.2517 0.8991 0.4009 0.162 Uiso 1 1 calc R . .
H17B H -0.2943 0.8532 0.3639 0.162 Uiso 1 1 calc R . .
H17C H -0.2444 0.9678 0.3584 0.162 Uiso 1 1 calc R . .
C18 C 0.0005(5) 0.6993(12) 0.2290(3) 0.037(2) Uani 1 1 d D . .
C19 C -0.0629(7) 0.7264(18) 0.2294(5) 0.077(4) Uani 1 1 d U . .
H19 H -0.0836 0.7420 0.2541 0.093 Uiso 1 1 calc R . .
C20 C -0.0962(9) 0.731(2) 0.1960(5) 0.093(4) Uani 1 1 d U . .
H20 H -0.1412 0.7400 0.1970 0.112 Uiso 1 1 calc R . .
C21 C -0.0631(10) 0.724(2) 0.1570(5) 0.097(5) Uani 1 1 d U . .
H21 H -0.0864 0.7358 0.1330 0.117 Uiso 1 1 calc R . .
C22 C -0.0037(8) 0.7009(18) 0.1558(5) 0.067(4) Uani 1 1 d U . .
H22 H 0.0172 0.6950 0.1307 0.081 Uiso 1 1 calc R . .
C23 C 0.0307(7) 0.6844(13) 0.1907(3) 0.057(3) Uani 1 1 d D . .
H23 H 0.0747 0.6631 0.1894 0.069 Uiso 1 1 calc R . .
C24 C 0.0549(5) 0.5066(11) 0.2808(4) 0.044(3) Uani 1 1 d . . .
C25 C 0.0298(7) 0.4144(12) 0.2536(4) 0.056(3) Uani 1 1 d . . .
H25 H 0.0078 0.4408 0.2302 0.067 Uiso 1 1 calc R . .
C26 C 0.0382(10) 0.2819(14) 0.2622(5) 0.075(5) Uani 1 1 d . . .
H26 H 0.0189 0.2202 0.2452 0.090 Uiso 1 1 calc R . .
C27 C 0.0720(11) 0.2429(15) 0.2928(7) 0.093(6) Uani 1 1 d U . .
H27 H 0.0800 0.1539 0.2958 0.111 Uiso 1 1 calc R . .
C28 C 0.0977(8) 0.3297(16) 0.3223(5) 0.074(4) Uani 1 1 d U . .
H28 H 0.1184 0.2996 0.3457 0.089 Uiso 1 1 calc R . .
C29 C 0.0903(6) 0.4614(13) 0.3146(4) 0.050(3) Uani 1 1 d . . .
H29 H 0.1093 0.5217 0.3321 0.060 Uiso 1 1 calc R . .
C30 C 0.1307(6) 0.7504(13) 0.2666(4) 0.048(3) Uani 1 1 d . . .
C31 C 0.1259(8) 0.8849(14) 0.2601(5) 0.075(4) Uani 1 1 d . . .
H31 H 0.0861 0.9277 0.2585 0.090 Uiso 1 1 calc R . .
C32 C 0.1849(10) 0.950(2) 0.2563(6) 0.105(6) Uani 1 1 d U . .
H32 H 0.1850 1.0409 0.2545 0.126 Uiso 1 1 calc R . .
C33 C 0.2437(10) 0.883(2) 0.2551(7) 0.108(6) Uani 1 1 d U . .
H33 H 0.2825 0.9278 0.2508 0.129 Uiso 1 1 calc R . .
C34 C 0.2439(7) 0.749(2) 0.2605(7) 0.079(7) Uani 1 1 d . . .
H34 H 0.2828 0.7024 0.2612 0.095 Uiso 1 1 calc R . .
C35 C 0.1816(6) 0.6823(19) 0.2652(4) 0.066(4) Uani 1 1 d . . .
H35 H 0.1796 0.5917 0.2671 0.080 Uiso 1 1 calc R . .
C36 C 0.2069(6) 0.0111(11) 0.0350(4) 0.049(3) Uani 1 1 d . . .
C37 C 0.2143(9) -0.1017(12) 0.0091(5) 0.072(4) Uani 1 1 d . . .
H37 H 0.1784 -0.1395 -0.0035 0.086 Uiso 1 1 calc R . .
Cu2 Cu 0.25681(7) 0.25169(14) 0.07968(7) 0.0447(5) Uani 1 1 d . . .
P2 P 0.20288(15) 0.3228(3) 0.13652(11) 0.0420(7) Uani 1 1 d . . .
N6 N 0.2567(4) 0.0575(9) 0.0565(3) 0.040(2) Uani 1 1 d . . .
N7 N 0.1488(6) 0.2001(12) 0.0139(3) 0.059(3) Uani 1 1 d . . .
N8 N 0.1895(7) 0.2953(13) 0.0272(4) 0.075(4) Uani 1 1 d . . .
N9 N 0.3892(4) 0.1777(12) 0.0677(3) 0.052(3) Uani 1 1 d . . .
N10 N 0.3504(5) 0.2807(10) 0.0761(4) 0.051(2) Uani 1 1 d U . .
C38 C 0.2762(9) -0.1522(15) 0.0036(6) 0.083(5) Uani 1 1 d . . .
H38 H 0.2838 -0.2153 -0.0163 0.100 Uiso 1 1 calc R . .
C39 C 0.3268(7) -0.1076(13) 0.0280(5) 0.072(4) Uani 1 1 d . . .
H39 H 0.3673 -0.1479 0.0277 0.086 Uiso 1 1 calc R . .
C40 C 0.3147(5) -0.0024(12) 0.0524(4) 0.047(3) Uani 1 1 d . . .
C41 C 0.3717(6) 0.0421(13) 0.0819(5) 0.056(3) Uani 1 1 d . . .
H41A H 0.3572 0.0434 0.1100 0.067 Uiso 1 1 calc R . .
H41B H 0.4088 -0.0163 0.0797 0.067 Uiso 1 1 calc R . .
C42 C 0.4503(7) 0.2115(17) 0.0534(5) 0.064(4) Uani 1 1 d . . .
C43 C 0.4452(7) 0.3510(16) 0.0540(5) 0.069(5) Uani 1 1 d . . .
H43 H 0.4777 0.4088 0.0459 0.083 Uiso 1 1 calc R . .
C44 C 0.3893(6) 0.3842(13) 0.0674(4) 0.051(3) Uani 1 1 d . . .
C45 C 0.3570(9) 0.5239(14) 0.0744(7) 0.115(9) Uani 1 1 d . . .
H45A H 0.3752 0.5634 0.0983 0.173 Uiso 1 1 calc R . .
H45B H 0.3109 0.5140 0.0778 0.173 Uiso 1 1 calc R . .
H45C H 0.3655 0.5785 0.0512 0.173 Uiso 1 1 calc R . .
C46 C 0.5014(6) 0.1322(19) 0.0469(5) 0.077(5) Uani 1 1 d . . .
H46A H 0.5086 0.0795 0.0707 0.116 Uiso 1 1 calc R . .
H46B H 0.5394 0.1838 0.0415 0.116 Uiso 1 1 calc R . .
H46C H 0.4925 0.0767 0.0240 0.116 Uiso 1 1 calc R . .
C47 C 0.1453(6) 0.0812(13) 0.0375(4) 0.056(3) Uani 1 1 d . . .
H47A H 0.1105 0.0264 0.0272 0.067 Uiso 1 1 calc R . .
H47B H 0.1359 0.1021 0.0657 0.067 Uiso 1 1 calc R . .
C48 C 0.1294(9) 0.2348(19) -0.0211(5) 0.075(5) Uani 1 1 d . . .
C49 C 0.1474(7) 0.354(2) -0.0309(5) 0.077(5) Uani 1 1 d . . .
H49 H 0.1373 0.3994 -0.0546 0.093 Uiso 1 1 calc R . .
C50 C 0.1822(7) 0.3949(14) -0.0006(4) 0.059(4) Uani 1 1 d . . .
C51 C 0.2224(13) 0.5202(19) 0.0047(7) 0.130(9) Uani 1 1 d . . .
H51A H 0.2575 0.5206 -0.0146 0.194 Uiso 1 1 calc R . .
H51B H 0.2397 0.5233 0.0319 0.194 Uiso 1 1 calc R . .
H51C H 0.1951 0.5949 0.0002 0.194 Uiso 1 1 calc R . .
C52 C 0.0781(10) 0.150(2) -0.0458(7) 0.118(8) Uani 1 1 d . . .
H52A H 0.0971 0.0671 -0.0527 0.177 Uiso 1 1 calc R . .
H52B H 0.0662 0.1953 -0.0703 0.177 Uiso 1 1 calc R . .
H52C H 0.0400 0.1361 -0.0294 0.177 Uiso 1 1 calc R . .
C53 C 0.1273(5) 0.2539(11) 0.1481(4) 0.045(3) Uani 1 1 d . . .
C54 C 0.0648(7) 0.3281(16) 0.1491(5) 0.068(4) Uani 1 1 d . . .
H54 H 0.0629 0.4184 0.1459 0.082 Uiso 1 1 calc R . .
C55 C 0.0142(8) 0.258(2) 0.1546(5) 0.072(5) Uani 1 1 d U . .
H55 H -0.0243 0.3059 0.1558 0.087 Uiso 1 1 calc R . .
C56 C 0.0063(9) 0.127(2) 0.1590(5) 0.088(5) Uani 1 1 d U . .
H56 H -0.0343 0.0874 0.1621 0.105 Uiso 1 1 calc R . .
C57 C 0.0621(11) 0.0586(19) 0.1586(6) 0.102(6) Uani 1 1 d U . .
H57 H 0.0614 -0.0313 0.1628 0.122 Uiso 1 1 calc R . .
C58 C 0.1186(8) 0.1191(15) 0.1523(5) 0.075(5) Uani 1 1 d . . .
H58 H 0.1556 0.0670 0.1505 0.090 Uiso 1 1 calc R . .
C59 C 0.2475(7) 0.3019(17) 0.1842(4) 0.061(3) Uani 1 1 d U . .
C60 C 0.3145(7) 0.2819(16) 0.1837(6) 0.071(3) Uani 1 1 d U . .
H60 H 0.3364 0.2820 0.1589 0.085 Uiso 1 1 calc R . .
C61 C 0.3520(9) 0.2605(18) 0.2218(6) 0.086(4) Uani 1 1 d U . .
H61 H 0.3961 0.2407 0.2211 0.103 Uiso 1 1 calc R . .
C62 C 0.3206(8) 0.2706(15) 0.2569(5) 0.070(4) Uani 1 1 d . . .
H62 H 0.3430 0.2580 0.2812 0.084 Uiso 1 1 calc R . .
C63 C 0.2523(7) 0.3009(18) 0.2578(5) 0.064(4) Uani 1 1 d . . .
H63 H 0.2315 0.3121 0.2828 0.077 Uiso 1 1 calc R . .
C64 C 0.2167(8) 0.3136(16) 0.2217(4) 0.067(4) Uani 1 1 d . . .
H64 H 0.1722 0.3300 0.2229 0.080 Uiso 1 1 calc R . .
C65 C 0.1892(6) 0.4998(12) 0.1322(4) 0.051(3) Uani 1 1 d . . .
C66 C 0.2193(8) 0.5863(13) 0.1577(4) 0.060(4) Uani 1 1 d . . .
H66 H 0.2442 0.5541 0.1791 0.073 Uiso 1 1 calc R . .
C67 C 0.2141(11) 0.7196(17) 0.1526(6) 0.090(6) Uani 1 1 d . . .
H67 H 0.2318 0.7777 0.1714 0.108 Uiso 1 1 calc R . .
C68 C 0.1790(7) 0.7660(15) 0.1158(5) 0.065(4) Uani 1 1 d . . .
H68 H 0.1785 0.8540 0.1086 0.078 Uiso 1 1 calc R . .
C69 C 0.1488(9) 0.6780(15) 0.0939(5) 0.072(4) Uani 1 1 d . . .
H69 H 0.1206 0.7073 0.0736 0.087 Uiso 1 1 calc R . .
C70 C 0.1559(7) 0.5453(15) 0.0986(4) 0.063(4) Uani 1 1 d . . .
H70 H 0.1386 0.4875 0.0796 0.076 Uiso 1 1 calc R . .
B1 B 0.2441(16) 0.208(3) 0.3868(12) 0.114(11) Uani 1 1 d . . .
F1 F 0.2647(7) 0.2901(18) 0.3612(5) 0.142(6) Uani 1 1 d . . .
F2 F 0.1936(10) 0.289(3) 0.4045(6) 0.223(12) Uani 1 1 d . . .
F3 F 0.2983(7) 0.193(2) 0.4129(5) 0.211(10) Uani 1 1 d . . .
F4 F 0.2153(9) 0.1227(16) 0.3787(13) 0.36(2) Uani 1 1 d . . .
F5 F 0.9660(9) 0.1378(16) 0.5354(10) 0.263(15) Uani 1 1 d . . .
B2 B 0.9952(10) 0.238(2) 0.5217(5) 0.066(6) Uani 1 1 d . . .
F6 F 1.0187(9) 0.2929(18) 0.5572(4) 0.148(6) Uani 1 1 d . . .
F7 F 0.9575(16) 0.308(2) 0.5017(6) 0.269(16) Uani 1 1 d . . .
F8 F 1.0418(7) 0.202(3) 0.4975(5) 0.226(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.083(12) . ?
Cu1 N1 2.137(11) . ?
Cu1 P1 2.161(4) . ?
Cu1 N5 2.229(15) . ?
P1 C18 1.815(11) . ?
P1 C24 1.816(12) . ?
P1 C30 1.957(12) . ?
N1 C1 1.333(18) . ?
N1 C5 1.379(16) . ?
N2 N3 1.338(15) . ?
N2 C6 1.438(17) . ?
N2 C7 1.51(2) . ?
N3 C9 1.286(18) . ?
N4 C13 1.295(17) . ?
N4 N5 1.367(15) . ?
N4 C12 1.429(18) . ?
N5 C15 1.28(2) . ?
C1 C12 1.40(2) . ?
C1 C2 1.405(19) . ?
C2 C3 1.39(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.43(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.293(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.525(18) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C11 1.35(2) . ?
C7 C8 1.42(2) . ?
C8 C9 1.42(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.46(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.32(2) . ?
C13 C17 1.60(2) . ?
C14 C15 1.46(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.35(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.332(17) . ?
C18 C23 1.409(2) . ?
C19 C20 1.29(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.45(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.24(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.36(2) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.398(17) . ?
C24 C29 1.404(17) . ?
C25 C26 1.39(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.29(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.42(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(19) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.26(2) . ?
C30 C31 1.396(19) . ?
C31 C32 1.39(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.39(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.38(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.46(2) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 N6 1.331(15) . ?
C36 C37 1.440(18) . ?
C36 C47 1.457(18) . ?
C37 C38 1.39(2) . ?
C37 H37 0.9300 . ?
Cu2 N10 1.948(9) . ?
Cu2 N6 2.127(9) . ?
Cu2 N8 2.252(15) . ?
Cu2 P2 2.288(4) . ?
P2 C53 1.747(12) . ?
P2 C59 1.824(14) . ?
P2 C65 1.838(13) . ?
N6 C40 1.347(14) . ?
N7 C48 1.27(2) . ?
N7 N8 1.356(17) . ?
N7 C47 1.443(18) . ?
N8 C50 1.376(19) . ?
N9 N10 1.351(16) . ?
N9 C42 1.385(17) . ?
N9 C41 1.507(16) . ?
N10 C44 1.357(14) . ?
C38 C39 1.39(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.365(18) . ?
C39 H39 0.9300 . ?
C40 C41 1.586(17) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C46 1.34(2) . ?
C42 C43 1.43(2) . ?
C43 C44 1.28(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.59(2) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.32(3) . ?
C48 C52 1.59(3) . ?
C49 C50 1.29(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.54(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C58 1.397(18) . ?
C53 C54 1.49(2) . ?
C54 C55 1.27(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.37(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.34(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.33(2) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C64 1.392(19) . ?
C59 C60 1.39(2) . ?
C60 C61 1.49(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.32(3) . ?
C61 H61 0.9300 . ?
C62 C63 1.44(2) . ?
C62 H62 0.9300 . ?
C63 C64 1.40(2) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.366(18) . ?
C65 C70 1.377(18) . ?
C66 C67 1.38(2) . ?
C66 H66 0.9300 . ?
C67 C68 1.48(2) . ?
C67 H67 0.9300 . ?
C68 C69 1.31(2) . ?
C68 H68 0.9300 . ?
C69 C70 1.37(2) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
B1 F4 1.09(3) . ?
B1 F1 1.26(3) . ?
B1 F3 1.41(3) . ?
B1 F2 1.45(4) . ?
F5 B2 1.27(2) . ?
B2 F7 1.24(3) . ?
B2 F8 1.29(3) . ?
B2 F6 1.38(2) . ?

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 N1 93.3(4) . . ?
N3 Cu1 P1 115.4(3) . . ?
N1 Cu1 P1 133.2(3) . . ?
N3 Cu1 N5 111.0(5) . . ?
N1 Cu1 N5 89.2(4) . . ?
P1 Cu1 N5 111.4(4) . . ?
C18 P1 C24 102.6(6) . . ?
C18 P1 C30 105.0(5) . . ?
C24 P1 C30 104.2(6) . . ?
C18 P1 Cu1 121.6(3) . . ?
C24 P1 Cu1 110.5(4) . . ?
C30 P1 Cu1 111.4(4) . . ?
C1 N1 C5 117.1(11) . . ?
C1 N1 Cu1 127.3(9) . . ?
C5 N1 Cu1 112.9(8) . . ?
N3 N2 C6 125.0(12) . . ?
N3 N2 C7 112.7(12) . . ?
C6 N2 C7 122.2(12) . . ?
C9 N3 N2 107.9(13) . . ?
C9 N3 Cu1 142.8(12) . . ?
N2 N3 Cu1 108.1(9) . . ?
C13 N4 N5 109.4(13) . . ?
C13 N4 C12 132.3(13) . . ?
N5 N4 C12 118.1(13) . . ?
C15 N5 N4 109.9(15) . . ?
C15 N5 Cu1 130.8(11) . . ?
N4 N5 Cu1 116.7(11) . . ?
N1 C1 C12 111.7(12) . . ?
N1 C1 C2 121.9(13) . . ?
C12 C1 C2 126.0(15) . . ?
C3 C2 C1 118.8(14) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 118.2(13) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 118.6(13) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 N1 125.3(12) . . ?
C4 C5 C6 120.5(13) . . ?
N1 C5 C6 114.0(11) . . ?
N2 C6 C5 107.3(10) . . ?
N2 C6 H6A 110.3 . . ?
C5 C6 H6A 110.3 . . ?
N2 C6 H6B 110.3 . . ?
C5 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
C11 C7 C8 136.2(16) . . ?
C11 C7 N2 124.6(16) . . ?
C8 C7 N2 97.9(11) . . ?
C9 C8 C7 110.2(13) . . ?
C9 C8 H8 124.9 . . ?
C7 C8 H8 124.9 . . ?
N3 C9 C8 110.8(15) . . ?
N3 C9 C10 122.9(17) . . ?
C8 C9 C10 125.1(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 N4 122.6(13) . . ?
C1 C12 H12A 106.7 . . ?
N4 C12 H12A 106.7 . . ?
C1 C12 H12B 106.7 . . ?
N4 C12 H12B 106.7 . . ?
H12A C12 H12B 106.6 . . ?
N4 C13 C14 108.7(14) . . ?
N4 C13 C17 120.0(16) . . ?
C14 C13 C17 131.2(14) . . ?
C13 C14 C15 106.9(15) . . ?
C13 C14 H14 126.6 . . ?
C15 C14 H14 126.6 . . ?
N5 C15 C16 127.7(18) . . ?
N5 C15 C14 104.9(16) . . ?
C16 C15 C14 127.0(16) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 117.6(13) . . ?
C19 C18 P1 119.1(9) . . ?
C23 C18 P1 123.3(9) . . ?
C20 C19 C18 121.1(16) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.9(17) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.9(15) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.5(16) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.6(13) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C25 C24 C29 118.2(12) . . ?
C25 C24 P1 125.2(10) . . ?
C29 C24 P1 116.6(9) . . ?
C26 C25 C24 118.8(14) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 C25 121.7(16) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 122.7(15) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C29 C28 C27 116.5(16) . . ?
C29 C28 H28 121.7 . . ?
C27 C28 H28 121.7 . . ?
C28 C29 C24 121.6(13) . . ?
C28 C29 H29 119.2 . . ?
C24 C29 H29 119.2 . . ?
C35 C30 C31 126.9(14) . . ?
C35 C30 P1 124.9(12) . . ?
C31 C30 P1 108.2(10) . . ?
C32 C31 C30 115.2(17) . . ?
C32 C31 H31 122.4 . . ?
C30 C31 H31 122.4 . . ?
C31 C32 C33 121.5(19) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 119.3(16) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 118.3(16) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C30 C35 C34 118.3(17) . . ?
C30 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
N6 C36 C37 121.2(13) . . ?
N6 C36 C47 117.5(11) . . ?
C37 C36 C47 121.2(12) . . ?
C38 C37 C36 118.2(15) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
N10 Cu2 N6 97.0(4) . . ?
N10 Cu2 N8 122.0(5) . . ?
N6 Cu2 N8 84.9(4) . . ?
N10 Cu2 P2 118.5(4) . . ?
N6 Cu2 P2 126.0(3) . . ?
N8 Cu2 P2 105.2(4) . . ?
C53 P2 C59 102.3(7) . . ?
C53 P2 C65 106.2(6) . . ?
C59 P2 C65 105.0(7) . . ?
C53 P2 Cu2 118.6(5) . . ?
C59 P2 Cu2 114.7(5) . . ?
C65 P2 Cu2 108.9(4) . . ?
C36 N6 C40 117.7(10) . . ?
C36 N6 Cu2 121.5(8) . . ?
C40 N6 Cu2 117.4(8) . . ?
C48 N7 N8 106.6(15) . . ?
C48 N7 C47 135.0(15) . . ?
N8 N7 C47 117.6(11) . . ?
N7 N8 C50 104.5(13) . . ?
N7 N8 Cu2 118.8(9) . . ?
C50 N8 Cu2 136.1(10) . . ?
N10 N9 C42 114.2(12) . . ?
N10 N9 C41 120.9(9) . . ?
C42 N9 C41 123.5(12) . . ?
N9 N10 C44 102.5(9) . . ?
N9 N10 Cu2 118.4(7) . . ?
C44 N10 Cu2 135.5(10) . . ?
C37 C38 C39 119.2(15) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 117.6(14) . . ?
C40 C39 H39 121.2 . . ?
C38 C39 H39 121.2 . . ?
N6 C40 C39 125.3(12) . . ?
N6 C40 C41 117.5(11) . . ?
C39 C40 C41 116.8(12) . . ?
N9 C41 C40 104.5(9) . . ?
N9 C41 H41A 110.8 . . ?
C40 C41 H41A 110.8 . . ?
N9 C41 H41B 110.8 . . ?
C40 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C46 C42 N9 127.6(15) . . ?
C46 C42 C43 131.5(14) . . ?
N9 C42 C43 100.2(14) . . ?
C44 C43 C42 109.7(11) . . ?
C44 C43 H43 125.2 . . ?
C42 C43 H43 125.2 . . ?
C43 C44 N10 113.3(13) . . ?
C43 C44 C45 131.5(12) . . ?
N10 C44 C45 115.1(11) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C47 C36 109.9(10) . . ?
N7 C47 H47A 109.7 . . ?
C36 C47 H47A 109.7 . . ?
N7 C47 H47B 109.7 . . ?
C36 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
N7 C48 C49 113.2(17) . . ?
N7 C48 C52 121(2) . . ?
C49 C48 C52 124.6(18) . . ?
C50 C49 C48 105.4(17) . . ?
C50 C49 H49 127.3 . . ?
C48 C49 H49 127.3 . . ?
C49 C50 N8 109.4(15) . . ?
C49 C50 C51 130.9(18) . . ?
N8 C50 C51 118.9(15) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 113.0(12) . . ?
C58 C53 P2 122.2(10) . . ?
C54 C53 P2 124.3(10) . . ?
C55 C54 C53 114.9(15) . . ?
C55 C54 H54 122.6 . . ?
C53 C54 H54 122.6 . . ?
C54 C55 C56 131.7(18) . . ?
C54 C55 H55 114.1 . . ?
C56 C55 H55 114.1 . . ?
C57 C56 C55 114.1(17) . . ?
C57 C56 H56 122.9 . . ?
C55 C56 H56 122.9 . . ?
C58 C57 C56 120.4(19) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C53 125.8(17) . . ?
C57 C58 H58 117.1 . . ?
C53 C58 H58 117.1 . . ?
C64 C59 C60 118.2(14) . . ?
C64 C59 P2 121.4(11) . . ?
C60 C59 P2 120.3(12) . . ?
C59 C60 C61 121.7(17) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 H60 119.1 . . ?
C62 C61 C60 117.9(16) . . ?
C62 C61 H61 121.1 . . ?
C60 C61 H61 121.1 . . ?
C61 C62 C63 120.8(15) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C64 C63 C62 120.9(15) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C59 C64 C63 120.2(14) . . ?
C59 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C66 C65 C70 119.7(13) . . ?
C66 C65 P2 121.4(10) . . ?
C70 C65 P2 118.1(10) . . ?
C65 C66 C67 122.1(15) . . ?
C65 C66 H66 118.9 . . ?
C67 C66 H66 118.9 . . ?
C66 C67 C68 116.9(16) . . ?
C66 C67 H67 121.6 . . ?
C68 C67 H67 121.6 . . ?
C69 C68 C67 117.2(15) . . ?
C69 C68 H68 121.4 . . ?
C67 C68 H68 121.4 . . ?
C68 C69 C70 124.5(16) . . ?
C68 C69 H69 117.8 . . ?
C70 C69 H69 117.8 . . ?
C69 C70 C65 118.5(13) . . ?
C69 C70 H70 120.7 . . ?
C65 C70 H70 120.7 . . ?
F4 B1 F1 124(4) . . ?
F4 B1 F3 119(3) . . ?
F1 B1 F3 102(2) . . ?
F4 B1 F2 100(3) . . ?
F1 B1 F2 97(2) . . ?
F3 B1 F2 113(3) . . ?
F7 B2 F5 111(2) . . ?
F7 B2 F8 108(2) . . ?
F5 B2 F8 110(2) . . ?
F7 B2 F6 115(2) . . ?
F5 B2 F6 101(2) . . ?
F8 B2 F6 111.9(16) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.122


# start Validation Reply Form
_vrf_PLAT341_P2                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0226 Ang.  
RESPONSE: The cell is bigger than normal one, low temperature measurement 
can improve quality of data, but we do not have such equipment
;
_database_code_depnum_ccdc_archive 'CCDC 985984'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_P3


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H52 B Cu F4 N5 P'
_chemical_formula_weight         820.22

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'
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)/n

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

_cell_length_a                   16.775(6)
_cell_length_b                   16.685(6)
_cell_length_c                   18.348(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.177(9)
_cell_angle_gamma                90.00
_cell_volume                     4756(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1219
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      15.86

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8333
_exptl_absorpt_correction_T_max  0.9479
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26332
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_sigmaI/netI    0.1642
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.05
_reflns_number_total             8419
_reflns_number_gt                3155
_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)+(0.0788P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8419
_refine_ls_number_parameters     505
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2021
_refine_ls_wR_factor_gt          0.1734
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.974
_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
Cu Cu 0.50325(5) 0.37908(5) 0.76892(4) 0.0544(3) Uani 1 1 d . . .
N1 N 0.4166(4) 0.3356(3) 0.8203(3) 0.0488(13) Uani 1 1 d . . .
N2 N 0.5906(3) 0.3734(3) 0.9442(3) 0.0527(13) Uani 1 1 d . . .
N3 N 0.5971(4) 0.4100(3) 0.8795(3) 0.0549(14) Uani 1 1 d . . .
N4 N 0.3280(4) 0.4486(3) 0.6808(3) 0.0598(15) Uani 1 1 d . . .
N5 N 0.4142(4) 0.4643(3) 0.7018(3) 0.0606(15) Uani 1 1 d . . .
P P 0.53187(12) 0.28939(10) 0.69150(10) 0.0564(5) Uani 1 1 d . . .
C1 C 0.4466(5) 0.3117(4) 0.8959(4) 0.0525(17) Uani 1 1 d . . .
C2 C 0.3915(6) 0.3000(4) 0.9356(4) 0.074(2) Uani 1 1 d . . .
H2 H 0.4132 0.2839 0.9880 0.089 Uiso 1 1 calc R . .
C3 C 0.3068(6) 0.3122(5) 0.8977(5) 0.090(3) Uani 1 1 d . . .
H3 H 0.2695 0.3041 0.9238 0.109 Uiso 1 1 calc R . .
C4 C 0.2753(5) 0.3365(4) 0.8212(5) 0.078(2) Uani 1 1 d . . .
H4 H 0.2167 0.3456 0.7950 0.093 Uiso 1 1 calc R . .
C5 C 0.3302(5) 0.3473(4) 0.7837(4) 0.0580(18) Uani 1 1 d . . .
C6 C 0.5415(4) 0.2980(4) 0.9318(4) 0.0590(18) Uani 1 1 d . . .
H6A H 0.5556 0.2710 0.9820 0.071 Uiso 1 1 calc R . .
H6B H 0.5584 0.2632 0.8978 0.071 Uiso 1 1 calc R . .
C7 C 0.3003(4) 0.3694(4) 0.6972(4) 0.071(2) Uani 1 1 d . . .
H7A H 0.3213 0.3292 0.6707 0.085 Uiso 1 1 calc R . .
H7B H 0.2379 0.3674 0.6746 0.085 Uiso 1 1 calc R . .
C8 C 0.6347(5) 0.4119(4) 1.0116(4) 0.0581(18) Uani 1 1 d . . .
C9 C 0.6727(5) 0.4766(4) 0.9920(4) 0.068(2) Uani 1 1 d . . .
H9 H 0.7067 0.5154 1.0259 0.082 Uiso 1 1 calc R . .
C10 C 0.6500(5) 0.4721(4) 0.9105(4) 0.064(2) Uani 1 1 d . . .
C11 C 0.6359(6) 0.3855(6) 1.0912(4) 0.096(3) Uani 1 1 d U . .
H11 H 0.6105 0.3318 1.0854 0.115 Uiso 1 1 calc R . .
C12 C 0.5817(8) 0.4414(7) 1.1173(6) 0.157(4) Uani 1 1 d U . .
H12A H 0.5832 0.4250 1.1679 0.235 Uiso 1 1 calc R . .
H12B H 0.5235 0.4401 1.0798 0.235 Uiso 1 1 calc R . .
H12C H 0.6039 0.4949 1.1208 0.235 Uiso 1 1 calc R . .
C13 C 0.7242(7) 0.3815(8) 1.1512(5) 0.173(4) Uani 1 1 d U . .
H13A H 0.7571 0.3432 1.1351 0.260 Uiso 1 1 calc R . .
H13B H 0.7221 0.3653 1.2007 0.260 Uiso 1 1 calc R . .
H13C H 0.7508 0.4333 1.1568 0.260 Uiso 1 1 calc R . .
C14 C 0.6804(6) 0.5267(5) 0.8599(4) 0.081(2) Uani 1 1 d . . .
H14 H 0.6470 0.5140 0.8046 0.097 Uiso 1 1 calc R . .
C15 C 0.6633(7) 0.6161(5) 0.8742(5) 0.125(4) Uani 1 1 d . . .
H15A H 0.6040 0.6226 0.8674 0.187 Uiso 1 1 calc R . .
H15B H 0.6757 0.6495 0.8373 0.187 Uiso 1 1 calc R . .
H15C H 0.6995 0.6312 0.9268 0.187 Uiso 1 1 calc R . .
C16 C 0.7755(6) 0.5109(6) 0.8761(5) 0.115(3) Uani 1 1 d . . .
H16A H 0.8095 0.5230 0.9301 0.172 Uiso 1 1 calc R . .
H16B H 0.7935 0.5441 0.8425 0.172 Uiso 1 1 calc R . .
H16C H 0.7831 0.4555 0.8660 0.172 Uiso 1 1 calc R . .
C17 C 0.2777(5) 0.5076(5) 0.6383(4) 0.071(2) Uani 1 1 d . . .
C18 C 0.3319(6) 0.5626(5) 0.6296(4) 0.085(3) Uani 1 1 d . . .
H18 H 0.3161 0.6105 0.6020 0.102 Uiso 1 1 calc R . .
C19 C 0.4153(6) 0.5355(5) 0.6689(4) 0.069(2) Uani 1 1 d . . .
C20 C 0.1801(6) 0.5040(6) 0.6038(5) 0.101(3) Uani 1 1 d . . .
H20 H 0.1602 0.4759 0.6407 0.121 Uiso 1 1 calc R . .
C21 C 0.1486(6) 0.4596(7) 0.5267(6) 0.154(5) Uani 1 1 d . . .
H21A H 0.1773 0.4087 0.5334 0.231 Uiso 1 1 calc R . .
H21B H 0.1608 0.4905 0.4880 0.231 Uiso 1 1 calc R . .
H21C H 0.0876 0.4512 0.5094 0.231 Uiso 1 1 calc R . .
C22 C 0.1440(6) 0.5918(7) 0.5924(6) 0.151(4) Uani 1 1 d . . .
H22A H 0.1706 0.6213 0.6404 0.227 Uiso 1 1 calc R . .
H22B H 0.0828 0.5904 0.5787 0.227 Uiso 1 1 calc R . .
H22C H 0.1564 0.6175 0.5510 0.227 Uiso 1 1 calc R . .
C23 C 0.4984(6) 0.5743(6) 0.6764(6) 0.107(3) Uani 1 1 d . . .
H23 H 0.5398 0.5631 0.7297 0.128 Uiso 1 1 calc R . .
C24 C 0.5350(8) 0.5391(7) 0.6198(9) 0.177(5) Uani 1 1 d . . .
H24A H 0.4892 0.5295 0.5699 0.266 Uiso 1 1 calc R . .
H24B H 0.5635 0.4895 0.6405 0.266 Uiso 1 1 calc R . .
H24C H 0.5755 0.5760 0.6129 0.266 Uiso 1 1 calc R . .
C25 C 0.4932(7) 0.6643(6) 0.6669(7) 0.162(5) Uani 1 1 d . . .
H25A H 0.4502 0.6778 0.6166 0.243 Uiso 1 1 calc R . .
H25B H 0.5480 0.6847 0.6702 0.243 Uiso 1 1 calc R . .
H25C H 0.4783 0.6876 0.7078 0.243 Uiso 1 1 calc R . .
C26 C 0.6214(5) 0.3088(4) 0.6611(4) 0.0598(19) Uani 1 1 d . . .
C27 C 0.6940(6) 0.3442(5) 0.7141(5) 0.094(3) Uani 1 1 d . . .
H27 H 0.6942 0.3602 0.7628 0.112 Uiso 1 1 calc R . .
C28 C 0.7671(7) 0.3567(6) 0.6973(8) 0.120(3) Uani 1 1 d . . .
H28 H 0.8159 0.3800 0.7345 0.145 Uiso 1 1 calc R . .
C29 C 0.7663(8) 0.3345(6) 0.6258(9) 0.112(4) Uani 1 1 d . . .
H29 H 0.8152 0.3424 0.6144 0.135 Uiso 1 1 calc R . .
C31 C 0.6216(6) 0.2877(5) 0.5879(5) 0.088(3) Uani 1 1 d . . .
H31 H 0.5729 0.2648 0.5503 0.106 Uiso 1 1 calc R . .
C30 C 0.6955(8) 0.3011(6) 0.5709(6) 0.114(3) Uani 1 1 d . . .
H30 H 0.6958 0.2870 0.5219 0.136 Uiso 1 1 calc R . .
C32 C 0.4413(5) 0.2704(5) 0.5981(4) 0.072(2) Uani 1 1 d . . .
C33 C 0.3983(6) 0.3356(6) 0.5532(5) 0.088(3) Uani 1 1 d . . .
H33 H 0.4186 0.3868 0.5705 0.106 Uiso 1 1 calc R . .
C34 C 0.3290(7) 0.3284(8) 0.4863(6) 0.119(4) Uani 1 1 d U . .
H34 H 0.3012 0.3737 0.4589 0.143 Uiso 1 1 calc R . .
C35 C 0.2994(8) 0.2530(10) 0.4585(7) 0.142(5) Uani 1 1 d U . .
H35 H 0.2528 0.2469 0.4110 0.170 Uiso 1 1 calc R . .
C36 C 0.3384(9) 0.1878(9) 0.5008(7) 0.162(5) Uani 1 1 d U . .
H36 H 0.3155 0.1374 0.4835 0.194 Uiso 1 1 calc R . .
C37 C 0.4138(7) 0.1938(5) 0.5712(5) 0.115(3) Uani 1 1 d . . .
H37 H 0.4428 0.1485 0.5975 0.137 Uiso 1 1 calc R . .
C38 C 0.5575(5) 0.1907(4) 0.7389(4) 0.0589(19) Uani 1 1 d . . .
C39 C 0.4976(6) 0.1537(5) 0.7631(4) 0.083(2) Uani 1 1 d . . .
H39 H 0.4451 0.1787 0.7535 0.100 Uiso 1 1 calc R . .
C40 C 0.5143(8) 0.0798(6) 0.8012(5) 0.110(4) Uani 1 1 d . . .
H40 H 0.4733 0.0560 0.8169 0.132 Uiso 1 1 calc R . .
C41 C 0.5911(9) 0.0427(6) 0.8156(5) 0.112(4) Uani 1 1 d . . .
H41 H 0.6015 -0.0072 0.8400 0.134 Uiso 1 1 calc R . .
C42 C 0.6529(7) 0.0773(6) 0.7947(5) 0.108(3) Uani 1 1 d . . .
H42 H 0.7061 0.0526 0.8072 0.129 Uiso 1 1 calc R . .
C43 C 0.6354(6) 0.1524(5) 0.7531(4) 0.088(3) Uani 1 1 d . . .
H43 H 0.6759 0.1751 0.7360 0.105 Uiso 1 1 calc R . .
B B 0.0358(10) 0.3259(9) 0.6506(9) 0.241(16) Uani 1 1 d D . .
F1 F 0.0745(6) 0.3122(4) 0.6027(5) 0.231(4) Uani 1 1 d D . .
F2 F 0.0576(10) 0.2830(10) 0.7070(7) 0.423(10) Uani 1 1 d D . .
F3 F -0.0432(6) 0.3070(12) 0.6104(7) 0.402(11) Uani 1 1 d D . .
F4 F 0.0403(11) 0.3983(6) 0.6671(11) 0.403(11) Uani 1 1 d 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
Cu N5 2.093(6) . ?
Cu N3 2.109(5) . ?
Cu N1 2.137(5) . ?
Cu P 2.237(2) . ?
N1 C1 1.344(7) . ?
N1 C5 1.362(8) . ?
N2 C8 1.341(7) . ?
N2 N3 1.376(6) . ?
N2 C6 1.474(7) . ?
N3 C10 1.344(8) . ?
N4 C17 1.338(8) . ?
N4 N5 1.374(7) . ?
N4 C7 1.469(8) . ?
N5 C19 1.335(8) . ?
P C26 1.819(7) . ?
P C38 1.836(7) . ?
P C32 1.838(7) . ?
C1 C2 1.389(9) . ?
C1 C6 1.494(9) . ?
C2 C3 1.341(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.354(9) . ?
C4 H4 0.9300 . ?
C5 C7 1.518(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.370(8) . ?
C8 C11 1.518(9) . ?
C9 C10 1.399(8) . ?
C9 H9 0.9300 . ?
C10 C14 1.519(9) . ?
C11 C13 1.476(11) . ?
C11 C12 1.500(11) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.531(11) . ?
C14 C15 1.561(10) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.344(10) . ?
C17 C20 1.518(11) . ?
C18 C19 1.387(10) . ?
C18 H18 0.9300 . ?
C19 C23 1.496(11) . ?
C20 C21 1.505(12) . ?
C20 C22 1.569(11) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.510(11) . ?
C23 C24 1.510(13) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.372(10) . ?
C26 C31 1.388(9) . ?
C27 C28 1.390(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.358(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.354(12) . ?
C29 H29 0.9300 . ?
C31 C30 1.407(11) . ?
C31 H31 0.9300 . ?
C30 H30 0.9300 . ?
C32 C37 1.386(10) . ?
C32 C33 1.391(10) . ?
C33 C34 1.341(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.353(15) . ?
C35 H35 0.9300 . ?
C36 C37 1.429(13) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.387(10) . ?
C38 C39 1.388(9) . ?
C39 C40 1.393(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.362(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.362(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.438(11) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
B F2 1.196(12) . ?
B F4 1.241(15) . ?
B F3 1.289(16) . ?
B F1 1.294(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
N5 Cu N3 120.5(2) . . ?
N5 Cu N1 92.1(2) . . ?
N3 Cu N1 92.5(2) . . ?
N5 Cu P 110.96(15) . . ?
N3 Cu P 120.88(15) . . ?
N1 Cu P 113.48(14) . . ?
C1 N1 C5 117.8(6) . . ?
C1 N1 Cu 120.3(4) . . ?
C5 N1 Cu 120.6(4) . . ?
C8 N2 N3 112.8(5) . . ?
C8 N2 C6 129.2(5) . . ?
N3 N2 C6 117.9(5) . . ?
C10 N3 N2 103.4(5) . . ?
C10 N3 Cu 136.9(4) . . ?
N2 N3 Cu 116.6(4) . . ?
C17 N4 N5 112.9(6) . . ?
C17 N4 C7 127.0(7) . . ?
N5 N4 C7 119.7(6) . . ?
C19 N5 N4 103.7(6) . . ?
C19 N5 Cu 137.8(6) . . ?
N4 N5 Cu 118.5(4) . . ?
C26 P C38 103.4(3) . . ?
C26 P C32 103.4(3) . . ?
C38 P C32 104.5(4) . . ?
C26 P Cu 118.4(2) . . ?
C38 P Cu 111.5(2) . . ?
C32 P Cu 114.1(3) . . ?
N1 C1 C2 121.3(7) . . ?
N1 C1 C6 115.0(6) . . ?
C2 C1 C6 123.7(7) . . ?
C3 C2 C1 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.2(8) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 N1 122.1(7) . . ?
C4 C5 C7 122.9(7) . . ?
N1 C5 C7 114.9(6) . . ?
N2 C6 C1 112.2(5) . . ?
N2 C6 H6A 109.2 . . ?
C1 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 C5 115.3(6) . . ?
N4 C7 H7A 108.4 . . ?
C5 C7 H7A 108.4 . . ?
N4 C7 H7B 108.4 . . ?
C5 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
N2 C8 C9 106.5(6) . . ?
N2 C8 C11 123.4(7) . . ?
C9 C8 C11 130.0(7) . . ?
C8 C9 C10 105.9(6) . . ?
C8 C9 H9 127.1 . . ?
C10 C9 H9 127.1 . . ?
N3 C10 C9 111.3(6) . . ?
N3 C10 C14 121.6(6) . . ?
C9 C10 C14 127.1(7) . . ?
C13 C11 C12 110.4(9) . . ?
C13 C11 C8 112.0(8) . . ?
C12 C11 C8 109.7(7) . . ?
C13 C11 H11 108.2 . . ?
C12 C11 H11 108.2 . . ?
C8 C11 H11 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 110.1(6) . . ?
C10 C14 C15 110.1(7) . . ?
C16 C14 C15 112.1(7) . . ?
C10 C14 H14 108.1 . . ?
C16 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 105.4(7) . . ?
N4 C17 C20 123.9(8) . . ?
C18 C17 C20 130.4(8) . . ?
C17 C18 C19 108.1(7) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
N5 C19 C18 109.9(7) . . ?
N5 C19 C23 121.0(8) . . ?
C18 C19 C23 129.0(8) . . ?
C21 C20 C17 110.6(8) . . ?
C21 C20 C22 110.7(8) . . ?
C17 C20 C22 108.7(8) . . ?
C21 C20 H20 108.9 . . ?
C17 C20 H20 108.9 . . ?
C22 C20 H20 108.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C25 114.1(9) . . ?
C19 C23 C24 112.0(9) . . ?
C25 C23 C24 109.1(9) . . ?
C19 C23 H23 107.0 . . ?
C25 C23 H23 107.0 . . ?
C24 C23 H23 107.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 118.1(8) . . ?
C27 C26 P 118.2(6) . . ?
C31 C26 P 123.7(6) . . ?
C26 C27 C28 121.9(9) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 119.0(10) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 C28 121.2(11) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C26 C31 C30 119.9(8) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C29 C30 C31 119.9(10) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C37 C32 C33 118.8(8) . . ?
C37 C32 P 122.6(7) . . ?
C33 C32 P 118.6(6) . . ?
C34 C33 C32 123.3(9) . . ?
C34 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C33 C34 C35 119.2(11) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 119.5(12) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 122.3(12) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C32 C37 C36 116.7(10) . . ?
C32 C37 H37 121.7 . . ?
C36 C37 H37 121.7 . . ?
C43 C38 C39 118.6(7) . . ?
C43 C38 P 122.6(6) . . ?
C39 C38 P 118.8(6) . . ?
C38 C39 C40 121.5(9) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 119.7(10) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 121.1(10) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C43 119.6(10) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C38 C43 C42 119.4(9) . . ?
C38 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
F2 B F4 113.6(16) . . ?
F2 B F3 105.1(14) . . ?
F4 B F3 109.4(12) . . ?
F2 B F1 114.6(12) . . ?
F4 B F1 109.7(12) . . ?
F3 B F1 103.8(14) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.065
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 268 94 ' '
2 0.164 0.023 0.033 10 1 ' '
3 1.000 0.500 1.000 268 94 ' '
4 0.664 0.476 0.533 10 1 ' '
5 0.336 0.523 0.467 10 1 ' '
6 0.836 0.976 0.967 10 1 ' '
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT026_P3                  
;
PROBLEM: Ratio Observed / Unique Reflections too Low ....         37 %     
RESPONSE: This crystal is very thin and only have many weak reflections, 
although we have increased the exposure time.
;
_database_code_depnum_ccdc_archive 'CCDC 985985'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_P4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H44 B Cu F4 N5 P'
_chemical_formula_weight         956.27

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.96(4)
_cell_length_b                   14.57(2)
_cell_length_c                   14.67(2)
_cell_angle_alpha                117.544(19)
_cell_angle_beta                 99.86(3)
_cell_angle_gamma                95.08(3)
_cell_volume                     2559(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1557
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      18.77

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             988
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_T_max  0.8531
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26111
_diffrn_reflns_av_R_equivalents  0.1698
_diffrn_reflns_av_sigmaI/netI    0.2831
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9012
_reflns_number_gt                3605
_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)+(0.0000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9012
_refine_ls_number_parameters     604
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.0964
_refine_ls_wR_factor_ref         0.2854
_refine_ls_wR_factor_gt          0.2268
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_restrained_S_all      0.834
_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
Cu Cu 0.12136(6) 0.19882(7) 0.35869(7) 0.0545(3) Uani 1 1 d . . .
N1 N 0.0124(4) 0.0794(4) 0.2185(4) 0.0504(15) Uani 1 1 d . . .
N2 N 0.1843(4) -0.0099(5) 0.2745(4) 0.0547(16) Uani 1 1 d . . .
N3 N 0.2176(4) 0.0928(5) 0.3598(5) 0.0546(15) Uani 1 1 d . . .
N4 N -0.0868(4) 0.1833(5) 0.3888(5) 0.0582(16) Uani 1 1 d . . .
N5 N 0.0099(4) 0.1982(5) 0.4446(5) 0.0576(16) Uani 1 1 d . . .
P1 P 0.18529(14) 0.34201(15) 0.34962(15) 0.0527(5) Uani 1 1 d . . .
C1 C 0.0348(6) -0.0121(6) 0.1465(5) 0.0534(19) Uani 1 1 d . . .
C2 C -0.0359(6) -0.0894(6) 0.0549(6) 0.067(2) Uani 1 1 d . . .
H2 H -0.0186 -0.1519 0.0093 0.080 Uiso 1 1 calc R . .
C3 C -0.1304(7) -0.0719(8) 0.0335(7) 0.083(3) Uani 1 1 d . . .
H3 H -0.1769 -0.1210 -0.0278 0.100 Uiso 1 1 calc R . .
C4 C -0.1554(6) 0.0219(7) 0.1062(6) 0.072(2) Uani 1 1 d . . .
H4 H -0.2183 0.0361 0.0930 0.086 Uiso 1 1 calc R . .
C5 C -0.0832(5) 0.0941(6) 0.1996(6) 0.0541(19) Uani 1 1 d . . .
C6 C 0.1434(6) -0.0262(6) 0.1665(5) 0.061(2) Uani 1 1 d . . .
H6A H 0.1477 -0.0969 0.1150 0.073 Uiso 1 1 calc R . .
H6B H 0.1842 0.0232 0.1552 0.073 Uiso 1 1 calc R . .
C7 C -0.1063(5) 0.1898(6) 0.2888(6) 0.061(2) Uani 1 1 d . . .
H7A H -0.0656 0.2532 0.2998 0.074 Uiso 1 1 calc R . .
H7B H -0.1752 0.1938 0.2697 0.074 Uiso 1 1 calc R . .
C8 C 0.2245(6) -0.0838(6) 0.2962(6) 0.059(2) Uani 1 1 d . . .
C9 C 0.2875(5) -0.0247(6) 0.3972(7) 0.061(2) Uani 1 1 d . . .
H9 H 0.3261 -0.0516 0.4338 0.074 Uiso 1 1 calc R . .
C10 C 0.2829(5) 0.0829(7) 0.4346(6) 0.057(2) Uani 1 1 d . . .
C11 C 0.1996(7) -0.1993(7) 0.2247(6) 0.069(2) Uani 1 1 d . . .
C12 C 0.1004(7) -0.2506(7) 0.1727(7) 0.081(3) Uani 1 1 d . . .
H12 H 0.0504 -0.2116 0.1781 0.098 Uiso 1 1 calc R . .
C13 C 0.0783(8) -0.3597(9) 0.1135(9) 0.105(3) Uani 1 1 d . . .
H13 H 0.0129 -0.3940 0.0795 0.126 Uiso 1 1 calc R . .
C14 C 0.1525(11) -0.4177(9) 0.1047(10) 0.129(5) Uani 1 1 d . . .
H14 H 0.1384 -0.4905 0.0612 0.155 Uiso 1 1 calc R . .
C15 C 0.2441(10) -0.3679(10) 0.1591(13) 0.165(7) Uani 1 1 d . . .
H15 H 0.2928 -0.4078 0.1569 0.198 Uiso 1 1 calc R . .
C16 C 0.2710(8) -0.2587(8) 0.2193(9) 0.115(4) Uani 1 1 d . . .
H16 H 0.3366 -0.2267 0.2554 0.138 Uiso 1 1 calc R . .
C17 C 0.3428(5) 0.1747(6) 0.5345(6) 0.0555(19) Uani 1 1 d . . .
C18 C 0.3889(6) 0.1564(7) 0.6173(7) 0.075(2) Uani 1 1 d . . .
H18 H 0.3762 0.0894 0.6101 0.090 Uiso 1 1 calc R . .
C19 C 0.4527(7) 0.2374(10) 0.7087(8) 0.095(3) Uani 1 1 d . . .
H19 H 0.4833 0.2247 0.7622 0.114 Uiso 1 1 calc R . .
C20 C 0.4706(8) 0.3400(9) 0.7196(8) 0.102(3) Uani 1 1 d . . .
H20 H 0.5120 0.3954 0.7811 0.122 Uiso 1 1 calc R . .
C21 C 0.4253(6) 0.3575(7) 0.6365(8) 0.082(3) Uani 1 1 d . . .
H21 H 0.4380 0.4240 0.6422 0.098 Uiso 1 1 calc R . .
C22 C 0.3629(5) 0.2758(6) 0.5477(6) 0.062(2) Uani 1 1 d . . .
H22 H 0.3326 0.2884 0.4941 0.074 Uiso 1 1 calc R . .
C23 C -0.1553(6) 0.1549(6) 0.4339(6) 0.063(2) Uani 1 1 d . . .
C24 C -0.1005(6) 0.1550(7) 0.5213(6) 0.069(2) Uani 1 1 d . . .
H24 H -0.1256 0.1404 0.5689 0.082 Uiso 1 1 calc R . .
C25 C -0.0006(5) 0.1809(6) 0.5257(6) 0.0534(18) Uani 1 1 d . . .
C26 C -0.2664(6) 0.1343(7) 0.3936(7) 0.070(2) Uani 1 1 d . . .
C27 C -0.3158(6) 0.0604(8) 0.2912(8) 0.087(3) Uani 1 1 d . . .
H27 H -0.2803 0.0257 0.2412 0.104 Uiso 1 1 calc R . .
C28 C -0.4233(7) 0.0372(10) 0.2620(10) 0.110(4) Uani 1 1 d . . .
H28 H -0.4571 -0.0126 0.1934 0.132 Uiso 1 1 calc R . .
C29 C -0.4744(7) 0.0890(11) 0.3359(12) 0.113(4) Uani 1 1 d . . .
H29 H -0.5433 0.0751 0.3163 0.136 Uiso 1 1 calc R . .
C30 C -0.4259(8) 0.1623(11) 0.4402(12) 0.116(4) Uani 1 1 d . . .
H30 H -0.4620 0.1955 0.4900 0.139 Uiso 1 1 calc R . .
C31 C -0.3200(7) 0.1858(9) 0.4695(9) 0.095(3) Uani 1 1 d . . .
H31 H -0.2867 0.2350 0.5386 0.114 Uiso 1 1 calc R . .
C32 C 0.0826(6) 0.1958(6) 0.6128(6) 0.062(2) Uani 1 1 d . . .
C33 C 0.0761(7) 0.1255(8) 0.6544(7) 0.080(3) Uani 1 1 d . . .
H33 H 0.0261 0.0657 0.6203 0.096 Uiso 1 1 calc R . .
C34 C 0.1431(9) 0.1450(11) 0.7447(9) 0.112(4) Uani 1 1 d . . .
H34 H 0.1369 0.0988 0.7717 0.134 Uiso 1 1 calc R . .
C35 C 0.2199(9) 0.2326(13) 0.7965(9) 0.121(5) Uani 1 1 d . . .
H35 H 0.2652 0.2435 0.8566 0.145 Uiso 1 1 calc R . .
C36 C 0.2298(7) 0.3076(9) 0.7567(8) 0.101(3) Uani 1 1 d . . .
H36 H 0.2797 0.3674 0.7907 0.121 Uiso 1 1 calc R . .
C37 C 0.1601(6) 0.2843(7) 0.6651(6) 0.073(2) Uani 1 1 d . . .
H37 H 0.1652 0.3296 0.6370 0.087 Uiso 1 1 calc R . .
C38 C 0.2532(6) 0.4562(6) 0.4755(6) 0.060(2) Uani 1 1 d . . .
C39 C 0.2106(6) 0.4932(7) 0.5647(7) 0.068(2) Uani 1 1 d . . .
H39 H 0.1497 0.4559 0.5576 0.082 Uiso 1 1 calc R . .
C40 C 0.2544(7) 0.5812(7) 0.6610(7) 0.082(3) Uani 1 1 d . . .
H40 H 0.2219 0.6034 0.7157 0.098 Uiso 1 1 calc R . .
C41 C 0.3487(8) 0.6374(8) 0.6761(8) 0.093(3) Uani 1 1 d . . .
H41 H 0.3798 0.6959 0.7411 0.111 Uiso 1 1 calc R . .
C42 C 0.3501(6) 0.5142(7) 0.4921(7) 0.075(2) Uani 1 1 d . . .
H42 H 0.3828 0.4929 0.4375 0.090 Uiso 1 1 calc R . .
C43 C 0.3946(7) 0.6030(7) 0.5910(8) 0.086(3) Uani 1 1 d . . .
H43 H 0.4564 0.6402 0.6003 0.103 Uiso 1 1 calc R . .
C44 C 0.0933(5) 0.4002(6) 0.2955(6) 0.0563(19) Uani 1 1 d . . .
C45 C 0.0242(6) 0.3300(6) 0.2005(6) 0.065(2) Uani 1 1 d . . .
H45 H 0.0261 0.2584 0.1676 0.078 Uiso 1 1 calc R . .
C46 C -0.0490(6) 0.3688(8) 0.1547(7) 0.076(2) Uani 1 1 d . . .
H46 H -0.0959 0.3224 0.0925 0.091 Uiso 1 1 calc R . .
C47 C -0.0499(7) 0.4746(8) 0.2027(7) 0.079(3) Uani 1 1 d . . .
H47 H -0.0969 0.5001 0.1721 0.094 Uiso 1 1 calc R . .
C48 C 0.0173(8) 0.5430(8) 0.2950(8) 0.097(3) Uani 1 1 d . . .
H48 H 0.0152 0.6145 0.3269 0.116 Uiso 1 1 calc R . .
C49 C 0.0898(6) 0.5073(6) 0.3428(7) 0.073(2) Uani 1 1 d . . .
H49 H 0.1352 0.5549 0.4057 0.088 Uiso 1 1 calc R . .
C50 C 0.2701(5) 0.3174(6) 0.2597(6) 0.0565(19) Uani 1 1 d . . .
C51 C 0.3234(5) 0.2353(6) 0.2413(6) 0.065(2) Uani 1 1 d . . .
H51 H 0.3169 0.1965 0.2762 0.077 Uiso 1 1 calc R . .
C52 C 0.3871(6) 0.2104(7) 0.1702(6) 0.069(2) Uani 1 1 d . . .
H52 H 0.4219 0.1561 0.1595 0.082 Uiso 1 1 calc R . .
C53 C 0.3971(6) 0.2666(8) 0.1176(7) 0.080(3) Uani 1 1 d . . .
H53 H 0.4382 0.2502 0.0709 0.096 Uiso 1 1 calc R . .
C54 C 0.3447(7) 0.3489(8) 0.1349(7) 0.091(3) Uani 1 1 d . . .
H54 H 0.3529 0.3883 0.1008 0.110 Uiso 1 1 calc R . .
C55 C 0.2797(6) 0.3726(7) 0.2035(7) 0.077(3) Uani 1 1 d . . .
H55 H 0.2431 0.4250 0.2114 0.092 Uiso 1 1 calc R . .
B B 0.3437(10) 0.8467(12) 0.0026(14) 0.178(10) Uani 1 1 d D . .
F1 F 0.2574(7) 0.7904(9) -0.0254(13) 0.333(9) Uani 1 1 d D . .
F2 F 0.3598(13) 0.8634(15) -0.0768(10) 0.383(13) Uani 1 1 d D . .
F3 F 0.4199(7) 0.8083(7) 0.0250(9) 0.234(5) Uani 1 1 d D . .
F4 F 0.3397(6) 0.9420(8) 0.0829(8) 0.233(5) Uani 1 1 d 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
Cu N3 2.140(7) . ?
Cu N5 2.166(7) . ?
Cu N1 2.173(6) . ?
Cu P1 2.266(4) . ?
N1 C1 1.370(9) . ?
N1 C5 1.371(9) . ?
N2 C8 1.392(9) . ?
N2 N3 1.402(8) . ?
N2 C6 1.487(9) . ?
N3 C10 1.372(9) . ?
N4 C23 1.387(9) . ?
N4 N5 1.396(8) . ?
N4 C7 1.494(9) . ?
N5 C25 1.354(9) . ?
P1 C38 1.832(8) . ?
P1 C50 1.856(8) . ?
P1 C44 1.862(8) . ?
C1 C2 1.414(10) . ?
C1 C6 1.545(11) . ?
C2 C3 1.378(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.411(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.416(10) . ?
C4 H4 0.9300 . ?
C5 C7 1.516(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.397(10) . ?
C8 C11 1.481(11) . ?
C9 C10 1.413(10) . ?
C9 H9 0.9300 . ?
C10 C17 1.485(10) . ?
C11 C16 1.366(12) . ?
C11 C12 1.409(12) . ?
C12 C13 1.386(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.322(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(14) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.390(10) . ?
C17 C18 1.423(10) . ?
C18 C19 1.387(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.422(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.416(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.376(10) . ?
C23 C26 1.512(11) . ?
C24 C25 1.395(10) . ?
C24 H24 0.9300 . ?
C25 C32 1.490(11) . ?
C26 C27 1.382(11) . ?
C26 C31 1.406(12) . ?
C27 C28 1.451(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.363(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.396(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.430(14) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.405(11) . ?
C32 C33 1.418(11) . ?
C33 C34 1.375(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.465(16) . ?
C35 H35 0.9300 . ?
C36 C37 1.392(12) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.423(10) . ?
C38 C42 1.450(11) . ?
C39 C40 1.380(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.412(13) . ?
C40 H40 0.9300 . ?
C41 C43 1.406(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.406(11) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C49 1.394(10) . ?
C44 C45 1.402(10) . ?
C45 C46 1.427(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.370(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.363(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.405(12) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C55 1.407(10) . ?
C50 C51 1.409(10) . ?
C51 C52 1.427(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.373(11) . ?
C52 H52 0.9300 . ?
C53 C54 1.406(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.415(11) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
B F1 1.279(14) . ?
B F3 1.309(14) . ?
B F2 1.345(16) . ?
B F4 1.358(14) . ?

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 Cu N5 110.9(3) . . ?
N3 Cu N1 94.6(3) . . ?
N5 Cu N1 85.9(3) . . ?
N3 Cu P1 117.5(2) . . ?
N5 Cu P1 123.82(18) . . ?
N1 Cu P1 115.72(18) . . ?
C1 N1 C5 117.5(6) . . ?
C1 N1 Cu 122.5(5) . . ?
C5 N1 Cu 120.0(5) . . ?
C8 N2 N3 111.8(6) . . ?
C8 N2 C6 124.8(6) . . ?
N3 N2 C6 119.8(6) . . ?
C10 N3 N2 105.3(6) . . ?
C10 N3 Cu 136.7(5) . . ?
N2 N3 Cu 113.3(4) . . ?
C23 N4 N5 111.2(6) . . ?
C23 N4 C7 127.9(6) . . ?
N5 N4 C7 120.7(5) . . ?
C25 N5 N4 104.6(6) . . ?
C25 N5 Cu 138.5(5) . . ?
N4 N5 Cu 114.2(4) . . ?
C38 P1 C50 105.3(4) . . ?
C38 P1 C44 102.4(4) . . ?
C50 P1 C44 100.9(4) . . ?
C38 P1 Cu 116.0(3) . . ?
C50 P1 Cu 114.9(3) . . ?
C44 P1 Cu 115.4(3) . . ?
N1 C1 C2 122.6(7) . . ?
N1 C1 C6 117.1(6) . . ?
C2 C1 C6 120.3(7) . . ?
C3 C2 C1 119.7(8) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 118.8(8) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 119.1(8) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.2(7) . . ?
N1 C5 C7 114.7(6) . . ?
C4 C5 C7 123.0(7) . . ?
N2 C6 C1 114.1(5) . . ?
N2 C6 H6A 108.7 . . ?
C1 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C1 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N4 C7 C5 110.6(6) . . ?
N4 C7 H7A 109.5 . . ?
C5 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C9 104.9(7) . . ?
N2 C8 C11 124.9(7) . . ?
C9 C8 C11 130.1(8) . . ?
C8 C9 C10 108.6(7) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
N3 C10 C9 109.4(7) . . ?
N3 C10 C17 123.1(7) . . ?
C9 C10 C17 127.4(7) . . ?
C16 C11 C12 119.1(9) . . ?
C16 C11 C8 119.9(8) . . ?
C12 C11 C8 120.5(8) . . ?
C13 C12 C11 119.3(9) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 120.5(10) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 118.7(11) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 123.3(11) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C11 C16 C15 118.9(10) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C22 C17 C18 118.3(7) . . ?
C22 C17 C10 123.3(7) . . ?
C18 C17 C10 118.2(7) . . ?
C19 C18 C17 120.9(9) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.1(10) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 119.8(9) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 119.4(9) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C17 122.6(8) . . ?
C21 C22 H22 118.7 . . ?
C17 C22 H22 118.7 . . ?
C24 C23 N4 105.6(7) . . ?
C24 C23 C26 129.7(7) . . ?
N4 C23 C26 124.6(7) . . ?
C23 C24 C25 107.8(7) . . ?
C23 C24 H24 126.1 . . ?
C25 C24 H24 126.1 . . ?
N5 C25 C24 110.8(7) . . ?
N5 C25 C32 124.7(7) . . ?
C24 C25 C32 124.3(7) . . ?
C27 C26 C31 120.2(8) . . ?
C27 C26 C23 123.1(7) . . ?
C31 C26 C23 116.2(8) . . ?
C26 C27 C28 119.7(9) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 119.6(11) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 121.5(10) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C31 119.2(11) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C26 C31 C30 119.8(11) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C37 C32 C33 118.3(8) . . ?
C37 C32 C25 122.8(8) . . ?
C33 C32 C25 118.3(8) . . ?
C34 C33 C32 120.5(10) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 121.3(11) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 120.3(10) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 116.2(10) . . ?
C37 C36 H36 121.9 . . ?
C35 C36 H36 121.9 . . ?
C36 C37 C32 123.5(9) . . ?
C36 C37 H37 118.3 . . ?
C32 C37 H37 118.3 . . ?
C39 C38 C42 115.9(8) . . ?
C39 C38 P1 120.0(6) . . ?
C42 C38 P1 124.1(6) . . ?
C40 C39 C38 123.9(8) . . ?
C40 C39 H39 118.0 . . ?
C38 C39 H39 118.0 . . ?
C39 C40 C41 119.7(9) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C43 C41 C40 118.6(9) . . ?
C43 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C43 C42 C38 119.7(8) . . ?
C43 C42 H42 120.2 . . ?
C38 C42 H42 120.2 . . ?
C41 C43 C42 122.2(9) . . ?
C41 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C49 C44 C45 119.1(7) . . ?
C49 C44 P1 124.4(6) . . ?
C45 C44 P1 116.6(6) . . ?
C44 C45 C46 119.7(7) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 119.7(8) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C46 120.6(9) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 121.1(9) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C44 C49 C48 119.7(8) . . ?
C44 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C55 C50 C51 117.7(7) . . ?
C55 C50 P1 123.2(6) . . ?
C51 C50 P1 118.9(6) . . ?
C50 C51 C52 121.4(8) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C53 C52 C51 120.0(8) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 119.6(8) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C53 C54 C55 120.8(9) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C50 C55 C54 120.4(8) . . ?
C50 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
F1 B F3 117.8(14) . . ?
F1 B F2 109.3(15) . . ?
F3 B F2 104.2(13) . . ?
F1 B F4 105.4(12) . . ?
F3 B F4 113.2(13) . . ?
F2 B F4 106.4(13) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.080
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.021 0.569 0.542 8 1 ' '
2 0.120 0.314 0.999 15 1 ' '
3 0.500 0.500 1.000 145 34 ' '
4 0.354 0.604 0.347 8 1 ' '
5 0.646 0.396 0.653 8 1 ' '
6 0.880 0.686 0.001 15 1 ' '
7 0.977 0.423 0.454 7 0 ' '
_platon_squeeze_details          ?
_database_code_depnum_ccdc_archive 'CCDC 985986'
