#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/95/4309524.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4309524
loop_
_publ_author_name
'Haijun Yao'
'Matthew L. Kuhlman'
'Thomas B. Rauchfuss'
'Scott R. Wilson'
_publ_contact_author
; 
Thomas B. Rauchfuss 
University of Illinois at Urbana-Champaign 
Department of Chemistry 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       rauchfuz@uiuc.edu
_publ_contact_author_fax         '1  217 244 8068'
_publ_contact_author_phone       '1  217 333 5070'
_publ_section_title
;
Organo-Tricyanoborates as Tectons: Illustrative Coordination Polymers
Based on Copper(I) Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6256
_journal_page_last               6264
_journal_paper_doi               10.1021/ic0506153
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C45 H71 B Cu N3 P2'
_chemical_formula_sum            'C45 H71 B Cu N3 P2'
_chemical_formula_weight         790.34
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2005-04-20   text and data added, srw 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.372(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.591(9)
_cell_length_b                   14.190(8)
_cell_length_c                   21.788(12)
_cell_measurement_reflns_used    843
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      2.3
_cell_volume                     4463(4)
_computing_cell_refinement       'SAINT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  PhB(CN)3Cu(PCy3)2]
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35624
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  306
_diffrn_standards_number         160
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.8228
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       platy
_exptl_crystal_F_000             1704
_exptl_crystal_id                PhB(CN)3Cu(PCy3)2]
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.4 mm cryo-loop (Hampton Research) with the (0 -1 0) scattering planes 
roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         8201
_refine_ls_number_restraints     398
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0528P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                4631
_reflns_number_total             8201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0506153si20050421_113412.cif
_cod_data_source_block           PhB(CN)3Cu(PCy3)2]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4309524
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'
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
C1 C 0.3539(2) 0.7512(2) 0.40736(16) 0.0349(9) Uani 1 1 d . . .
H1 H 0.3213 0.6893 0.4005 0.042 Uiso 1 1 calc R . .
C2 C 0.3873(3) 0.7567(3) 0.47705(16) 0.0467(10) Uani 1 1 d . . .
H2A H 0.4336 0.7065 0.4890 0.056 Uiso 1 1 calc R . .
H2B H 0.4179 0.8182 0.4870 0.056 Uiso 1 1 calc R . .
C3 C 0.3075(3) 0.7454(3) 0.5142(2) 0.0679(14) Uani 1 1 d . . .
H3A H 0.2815 0.6811 0.5078 0.081 Uiso 1 1 calc R . .
H3B H 0.3310 0.7529 0.5588 0.081 Uiso 1 1 calc R . .
C4 C 0.2316(3) 0.8169(3) 0.4953(2) 0.0680(14) Uani 1 1 d . . .
H4A H 0.1789 0.8042 0.5180 0.082 Uiso 1 1 calc R . .
H4B H 0.2552 0.8810 0.5066 0.082 Uiso 1 1 calc R . .
C5 C 0.1990(3) 0.8126(3) 0.4264(2) 0.0621(12) Uani 1 1 d . . .
H5A H 0.1521 0.8624 0.4148 0.074 Uiso 1 1 calc R . .
H5B H 0.1692 0.7509 0.4158 0.074 Uiso 1 1 calc R . .
C6 C 0.2795(2) 0.8261(3) 0.38928(17) 0.0433(10) Uani 1 1 d . . .
H6A H 0.2564 0.8213 0.3444 0.052 Uiso 1 1 calc R . .
H6B H 0.3067 0.8895 0.3975 0.052 Uiso 1 1 calc R . .
C7 C 0.4776(2) 0.6233(2) 0.35347(16) 0.0322(9) Uani 1 1 d . . .
H7 H 0.5343 0.6209 0.3327 0.039 Uiso 1 1 calc R . .
C8 C 0.5038(3) 0.5739(2) 0.41563(16) 0.0398(10) Uani 1 1 d . . .
H8A H 0.5535 0.6100 0.4411 0.048 Uiso 1 1 calc R . .
H8B H 0.4494 0.5727 0.4380 0.048 Uiso 1 1 calc R . .
C9 C 0.5369(3) 0.4735(3) 0.40768(18) 0.0524(11) Uani 1 1 d . . .
H9A H 0.5946 0.4750 0.3887 0.063 Uiso 1 1 calc R . .
H9B H 0.5512 0.4433 0.4489 0.063 Uiso 1 1 calc R . .
C10 C 0.4647(3) 0.4156(3) 0.3672(2) 0.0574(12) Uani 1 1 d . . .
H10A H 0.4096 0.4077 0.3884 0.069 Uiso 1 1 calc R . .
H10B H 0.4901 0.3523 0.3607 0.069 Uiso 1 1 calc R . .
C11 C 0.4358(3) 0.4628(2) 0.30450(18) 0.0512(11) Uani 1 1 d . . .
H11A H 0.3846 0.4265 0.2806 0.061 Uiso 1 1 calc R . .
H11B H 0.4887 0.4625 0.2807 0.061 Uiso 1 1 calc R . .
C12 C 0.4040(2) 0.5651(2) 0.31219(17) 0.0375(9) Uani 1 1 d . . .
H12A H 0.3907 0.5952 0.2708 0.045 Uiso 1 1 calc R . .
H12B H 0.3460 0.5648 0.3308 0.045 Uiso 1 1 calc R . .
C13 C 0.5474(2) 0.8067(2) 0.40244(16) 0.0338(8) Uani 1 1 d . . .
H13 H 0.5523 0.7815 0.4456 0.041 Uiso 1 1 calc R . .
C14 C 0.5321(2) 0.9138(2) 0.40538(17) 0.0366(9) Uani 1 1 d . . .
H14A H 0.5239 0.9400 0.3628 0.044 Uiso 1 1 calc R . .
H14B H 0.4747 0.9264 0.4233 0.044 Uiso 1 1 calc R . .
C15 C 0.6135(2) 0.9630(3) 0.44467(18) 0.0484(11) Uani 1 1 d . . .
H15A H 0.6027 1.0319 0.4438 0.058 Uiso 1 1 calc R . .
H15B H 0.6177 0.9417 0.4882 0.058 Uiso 1 1 calc R . .
C16 C 0.7041(3) 0.9421(3) 0.4211(2) 0.0544(11) Uani 1 1 d . . .
H16A H 0.7558 0.9710 0.4493 0.065 Uiso 1 1 calc R . .
H16B H 0.7030 0.9704 0.3795 0.065 Uiso 1 1 calc R . .
C17 C 0.7202(3) 0.8360(3) 0.4173(2) 0.0560(12) Uani 1 1 d . . .
H17A H 0.7295 0.8092 0.4597 0.067 Uiso 1 1 calc R . .
H17B H 0.7773 0.8245 0.3988 0.067 Uiso 1 1 calc R . .
C18 C 0.6389(2) 0.7859(2) 0.37842(18) 0.0431(10) Uani 1 1 d . . .
H18A H 0.6501 0.7171 0.3796 0.052 Uiso 1 1 calc R . .
H18B H 0.6344 0.8069 0.3347 0.052 Uiso 1 1 calc R . .
C19 C 0.5881(2) 0.8519(2) 0.18532(16) 0.0352(9) Uani 1 1 d . . .
H19 H 0.6252 0.8034 0.2114 0.042 Uiso 1 1 calc R . .
C20 C 0.5964(2) 0.9423(3) 0.22421(16) 0.0413(10) Uani 1 1 d . . .
H20A H 0.5673 0.9324 0.2620 0.050 Uiso 1 1 calc R . .
H20B H 0.5629 0.9940 0.2000 0.050 Uiso 1 1 calc R . .
C21 C 0.6982(3) 0.9700(3) 0.24276(18) 0.0622(13) Uani 1 1 d . . .
H21A H 0.7020 1.0290 0.2673 0.075 Uiso 1 1 calc R . .
H21B H 0.7310 0.9199 0.2689 0.075 Uiso 1 1 calc R . .
C22 C 0.7447(3) 0.9845(4) 0.1849(2) 0.0741(15) Uani 1 1 d . . .
H22A H 0.7145 1.0374 0.1601 0.089 Uiso 1 1 calc R . .
H22B H 0.8108 1.0009 0.1974 0.089 Uiso 1 1 calc R . .
C23 C 0.7375(3) 0.8961(3) 0.1462(2) 0.0738(15) Uani 1 1 d . . .
H23A H 0.7730 0.8450 0.1697 0.089 Uiso 1 1 calc R . .
H23B H 0.7651 0.9075 0.1079 0.089 Uiso 1 1 calc R . .
C24 C 0.6365(3) 0.8650(3) 0.12850(19) 0.0553(11) Uani 1 1 d . . .
H24A H 0.6028 0.9129 0.1009 0.066 Uiso 1 1 calc R . .
H24B H 0.6348 0.8049 0.1053 0.066 Uiso 1 1 calc R . .
C25 C 0.4133(6) 0.8793(17) 0.1054(9) 0.033(2) Uani 0.546(3) 1 d PDU A 1
H25 H 0.4414 0.9433 0.1130 0.040 Uiso 0.546(3) 1 calc PR A 1
C26 C 0.3086(5) 0.8937(5) 0.1073(3) 0.0378(17) Uani 0.546(3) 1 d PDU A 1
H26A H 0.2997 0.9166 0.1489 0.045 Uiso 0.546(3) 1 calc PR A 1
H26B H 0.2763 0.8325 0.1002 0.045 Uiso 0.546(3) 1 calc PR A 1
C27 C 0.2652(7) 0.9653(6) 0.0577(3) 0.051(2) Uani 0.546(3) 1 d PDU A 1
H27A H 0.1975 0.9690 0.0581 0.061 Uiso 0.546(3) 1 calc PR A 1
H27B H 0.2919 1.0286 0.0675 0.061 Uiso 0.546(3) 1 calc PR A 1
C28 C 0.2839(5) 0.9353(6) -0.0058(3) 0.0557(19) Uani 0.546(3) 1 d PDU A 1
H28A H 0.2578 0.9828 -0.0368 0.067 Uiso 0.546(3) 1 calc PR A 1
H28B H 0.2524 0.8745 -0.0169 0.067 Uiso 0.546(3) 1 calc PR A 1
C29 C 0.3862(5) 0.9244(5) -0.0082(3) 0.054(2) Uani 0.546(3) 1 d PDU A 1
H29A H 0.4171 0.9863 -0.0008 0.064 Uiso 0.546(3) 1 calc PR A 1
H29B H 0.3955 0.9023 -0.0500 0.064 Uiso 0.546(3) 1 calc PR A 1
C30 C 0.4295(4) 0.8540(5) 0.0406(3) 0.0388(18) Uani 0.546(3) 1 d PDU A 1
H30A H 0.4970 0.8508 0.0395 0.047 Uiso 0.546(3) 1 calc PR A 1
H30B H 0.4033 0.7907 0.0300 0.047 Uiso 0.546(3) 1 calc PR A 1
C31 C 0.4898(9) 0.6911(6) 0.1355(7) 0.031(3) Uani 0.548(5) 1 d PDU A 1
H31 H 0.5144 0.7051 0.0960 0.037 Uiso 0.548(5) 1 calc PR A 1
C32 C 0.3973(4) 0.6405(4) 0.1186(3) 0.0358(18) Uani 0.548(5) 1 d PDU A 1
H32A H 0.3533 0.6823 0.0925 0.043 Uiso 0.548(5) 1 calc PR A 1
H32B H 0.3709 0.6261 0.1569 0.043 Uiso 0.548(5) 1 calc PR A 1
C33 C 0.4095(5) 0.5488(5) 0.0835(4) 0.047(2) Uani 0.548(5) 1 d PDU A 1
H33A H 0.3494 0.5155 0.0747 0.057 Uiso 0.548(5) 1 calc PR A 1
H33B H 0.4309 0.5633 0.0435 0.057 Uiso 0.548(5) 1 calc PR A 1
C34 C 0.4804(5) 0.4857(5) 0.1225(4) 0.050(2) Uani 0.548(5) 1 d PDU A 1
H34A H 0.4545 0.4646 0.1598 0.060 Uiso 0.548(5) 1 calc PR A 1
H34B H 0.4913 0.4290 0.0981 0.060 Uiso 0.548(5) 1 calc PR A 1
C35 C 0.5723(5) 0.5346(5) 0.1430(4) 0.046(2) Uani 0.548(5) 1 d PDU A 1
H35A H 0.6036 0.5457 0.1062 0.055 Uiso 0.548(5) 1 calc PR A 1
H35B H 0.6124 0.4927 0.1717 0.055 Uiso 0.548(5) 1 calc PR A 1
C36 C 0.5610(9) 0.6287(7) 0.1753(6) 0.031(3) Uani 0.548(5) 1 d PDU A 1
H36A H 0.5404 0.6171 0.2160 0.037 Uiso 0.548(5) 1 calc PR A 1
H36B H 0.6214 0.6617 0.1827 0.037 Uiso 0.548(5) 1 calc PR A 1
C37 C 0.0975(4) 0.6489(5) 0.1244(3) 0.0422(18) Uani 0.712(3) 1 d PDU B 1
N1 N 0.0846(5) 0.6613(5) 0.0729(3) 0.0691(19) Uani 0.712(3) 1 d PDU B 1
C38 C 0.2036(2) 0.6989(2) 0.22275(14) 0.0217(7) Uani 1 1 d D . .
N2 N 0.26866(19) 0.74528(19) 0.23487(13) 0.0336(7) Uani 1 1 d . B .
C39 C 0.3666(2) 1.0306(2) 0.28174(15) 0.0268(8) Uani 1 1 d . . .
N3 N 0.36183(18) 0.9511(2) 0.27084(13) 0.0347(7) Uani 1 1 d . B .
Cu1 Cu 0.39412(3) 0.81077(3) 0.258647(19) 0.02890(14) Uani 1 1 d . . .
P1 P 0.44574(6) 0.75005(6) 0.35545(4) 0.0290(2) Uani 1 1 d . B .
P2 P 0.46746(6) 0.80640(6) 0.17244(4) 0.0286(2) Uani 1 1 d D A .
B1 B 0.1141(4) 0.6381(3) 0.1985(3) 0.0289(15) Uani 0.712(3) 1 d PDU . 1
C40 C 0.0256(2) 0.6735(2) 0.22984(18) 0.0394(13) Uani 0.712(3) 1 d PGDU B 1
C41 C -0.0629(3) 0.6693(3) 0.19618(16) 0.0565(16) Uani 0.712(3) 1 d PGU B 1
H41 H -0.0712 0.6490 0.1542 0.068 Uiso 0.712(3) 1 calc PR B 1
C42 C -0.13914(19) 0.6948(3) 0.2240(2) 0.0783(19) Uani 0.712(3) 1 d PGU B 1
H42 H -0.1996 0.6919 0.2009 0.094 Uiso 0.712(3) 1 calc PR B 1
C43 C -0.1269(3) 0.7245(3) 0.2854(2) 0.086(2) Uani 0.712(3) 1 d PGU B 1
H43 H -0.1791 0.7420 0.3044 0.103 Uiso 0.712(3) 1 calc PR B 1
C44 C -0.0385(3) 0.7287(3) 0.31905(18) 0.0823(19) Uani 0.712(3) 1 d PGU B 1
H44 H -0.0302 0.7491 0.3610 0.099 Uiso 0.712(3) 1 calc PR B 1
C45 C 0.0378(2) 0.7032(3) 0.29128(18) 0.0596(16) Uani 0.712(3) 1 d PGU B 1
H45 H 0.0983 0.7061 0.3143 0.071 Uiso 0.712(3) 1 calc PR B 1
C46 C 0.4013(7) 0.8707(19) 0.1062(11) 0.032(3) Uani 0.454(3) 1 d PDU A 2
H46 H 0.4317 0.8557 0.0691 0.038 Uiso 0.454(3) 1 calc PR A 2
C47 C 0.3005(5) 0.8346(6) 0.0915(4) 0.036(2) Uani 0.454(3) 1 d PDU A 2
H47A H 0.3007 0.7652 0.0868 0.043 Uiso 0.454(3) 1 calc PR A 2
H47B H 0.2666 0.8502 0.1264 0.043 Uiso 0.454(3) 1 calc PR A 2
C48 C 0.2505(6) 0.8798(6) 0.0312(4) 0.048(2) Uani 0.454(3) 1 d PDU A 2
H48A H 0.2794 0.8576 -0.0046 0.058 Uiso 0.454(3) 1 calc PR A 2
H48B H 0.1847 0.8602 0.0246 0.058 Uiso 0.454(3) 1 calc PR A 2
C49 C 0.2565(8) 0.9856(6) 0.0352(6) 0.056(3) Uani 0.454(3) 1 d PDU A 2
H49A H 0.2179 1.0078 0.0661 0.067 Uiso 0.454(3) 1 calc PR A 2
H49B H 0.2306 1.0127 -0.0055 0.067 Uiso 0.454(3) 1 calc PR A 2
C50 C 0.3538(5) 1.0216(5) 0.0532(4) 0.046(2) Uani 0.454(3) 1 d PDU A 2
H50A H 0.3519 1.0907 0.0593 0.055 Uiso 0.454(3) 1 calc PR A 2
H50B H 0.3898 1.0092 0.0189 0.055 Uiso 0.454(3) 1 calc PR A 2
C51 C 0.4026(5) 0.9757(5) 0.1123(3) 0.038(2) Uani 0.454(3) 1 d PDU A 2
H51A H 0.4675 0.9980 0.1205 0.046 Uiso 0.454(3) 1 calc PR A 2
H51B H 0.3713 0.9943 0.1478 0.046 Uiso 0.454(3) 1 calc PR A 2
C52 C 0.4646(11) 0.6819(6) 0.1421(8) 0.028(3) Uani 0.452(5) 1 d PDU A 2
H52 H 0.4031 0.6563 0.1490 0.034 Uiso 0.452(5) 1 calc PR A 2
C53 C 0.5361(11) 0.6189(8) 0.1806(8) 0.032(4) Uani 0.452(5) 1 d PDU A 2
H53A H 0.5990 0.6422 0.1767 0.039 Uiso 0.452(5) 1 calc PR A 2
H53B H 0.5279 0.6236 0.2248 0.039 Uiso 0.452(5) 1 calc PR A 2
C54 C 0.5287(8) 0.5152(7) 0.1608(4) 0.045(2) Uani 0.452(5) 1 d PDU A 2
H54A H 0.5803 0.4795 0.1847 0.054 Uiso 0.452(5) 1 calc PR A 2
H54B H 0.4700 0.4889 0.1711 0.054 Uiso 0.452(5) 1 calc PR A 2
C55 C 0.5317(6) 0.5019(6) 0.0918(4) 0.048(2) Uani 0.452(5) 1 d PDU A 2
H55A H 0.5207 0.4348 0.0806 0.058 Uiso 0.452(5) 1 calc PR A 2
H55B H 0.5937 0.5196 0.0822 0.058 Uiso 0.452(5) 1 calc PR A 2
C56 C 0.4580(6) 0.5628(5) 0.0541(4) 0.041(2) Uani 0.452(5) 1 d PDU A 2
H56A H 0.3959 0.5405 0.0606 0.049 Uiso 0.452(5) 1 calc PR A 2
H56B H 0.4629 0.5564 0.0095 0.049 Uiso 0.452(5) 1 calc PR A 2
C57 C 0.4687(6) 0.6667(5) 0.0728(4) 0.041(2) Uani 0.452(5) 1 d PDU A 2
H57A H 0.5287 0.6904 0.0629 0.049 Uiso 0.452(5) 1 calc PR A 2
H57B H 0.4188 0.7037 0.0482 0.049 Uiso 0.452(5) 1 calc PR A 2
C58 C 0.0437(7) 0.6703(7) 0.2665(4) 0.048(2) Uani 0.288(3) 1 d PGDU B 2
C59 C -0.0394(7) 0.7180(7) 0.2499(4) 0.060(2) Uani 0.288(3) 1 d PGU B 2
H59 H -0.0588 0.7349 0.2078 0.072 Uiso 0.288(3) 1 calc PR B 2
C60 C -0.0941(6) 0.7410(8) 0.2949(6) 0.079(3) Uani 0.288(3) 1 d PGU B 2
H60 H -0.1509 0.7736 0.2835 0.095 Uiso 0.288(3) 1 calc PR B 2
C61 C -0.0657(7) 0.7163(8) 0.3565(5) 0.077(3) Uani 0.288(3) 1 d PGU B 2
H61 H -0.1031 0.7320 0.3872 0.092 Uiso 0.288(3) 1 calc PR B 2
C62 C 0.0174(7) 0.6686(7) 0.3731(4) 0.063(3) Uani 0.288(3) 1 d PGU B 2
H62 H 0.0368 0.6518 0.4151 0.075 Uiso 0.288(3) 1 calc PR B 2
C63 C 0.0721(5) 0.6456(7) 0.3281(5) 0.051(3) Uani 0.288(3) 1 d PGU B 2
H63 H 0.1289 0.6130 0.3394 0.061 Uiso 0.288(3) 1 calc PR B 2
B2 B 0.1094(6) 0.6404(5) 0.2156(6) 0.035(3) Uani 0.288(3) 1 d PDU . 2
C64 C 0.0641(12) 0.6555(13) 0.1450(6) 0.040(3) Uani 0.288(3) 1 d PDU B 2
N4 N 0.0341(12) 0.6675(11) 0.0951(7) 0.070(4) Uani 0.288(3) 1 d PDU B 2
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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.0150
1.00 0.00 1.00 0.0150
0.00 1.00 0.00 0.2800
0.00 -2.00 -1.00 0.3200
0.00 0.00 1.00 0.0500
0.00 0.00 -1.00 0.0500
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
C6 C1 C2 109.5(3) . . ?
C6 C1 P1 113.2(2) . . ?
C2 C1 P1 116.5(2) . . ?
C6 C1 H1 105.6 . . ?
C2 C1 H1 105.6 . . ?
P1 C1 H1 105.6 . . ?
C3 C2 C1 111.4(3) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 111.8(3) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 110.8(4) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 111.4(3) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C1 C6 C5 110.4(3) . . ?
C1 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C12 109.7(3) . . ?
C8 C7 P1 117.1(2) . . ?
C12 C7 P1 112.2(2) . . ?
C8 C7 H7 105.6 . . ?
C12 C7 H7 105.6 . . ?
P1 C7 H7 105.6 . . ?
C9 C8 C7 111.8(3) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 111.6(3) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 111.2(3) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 111.4(3) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C7 C12 C11 112.0(3) . . ?
C7 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C7 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C18 C13 C14 110.1(3) . . ?
C18 C13 P1 113.2(2) . . ?
C14 C13 P1 109.9(2) . . ?
C18 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
P1 C13 H13 107.8 . . ?
C15 C14 C13 111.6(3) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 111.5(3) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 111.1(3) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 112.0(3) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C13 111.4(3) . . ?
C17 C18 H18A 109.3 . . ?
C13 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C13 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C24 C19 C20 109.8(3) . . ?
C24 C19 P2 117.4(3) . . ?
C20 C19 P2 111.8(2) . . ?
C24 C19 H19 105.6 . . ?
C20 C19 H19 105.6 . . ?
P2 C19 H19 105.6 . . ?
C19 C20 C21 110.9(3) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 110.3(3) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C21 110.3(4) . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 111.5(3) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C23 111.9(3) . . ?
C19 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C19 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C30 C25 C26 110.2(10) . . ?
C30 C25 P2 119.6(14) . . ?
C26 C25 P2 111.0(6) . . ?
C30 C25 H25 104.9 . . ?
C26 C25 H25 104.9 . . ?
P2 C25 H25 104.9 . . ?
C25 C26 C27 111.9(6) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 110.1(7) . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 C29 111.9(7) . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 110.7(5) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C25 113.0(7) . . ?
C29 C30 H30A 109.0 . . ?
C25 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C25 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C36 C31 C32 111.6(8) . . ?
C36 C31 P2 114.0(9) . . ?
C32 C31 P2 108.1(6) . . ?
C36 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
P2 C31 H31 107.6 . . ?
C31 C32 C33 110.8(5) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 109.8(6) . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C35 C34 C33 113.1(6) . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 C36 112.6(7) . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C31 C36 C35 110.7(8) . . ?
C31 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
N1 C37 B1 176.3(7) . . ?
N2 C38 B1 173.8(4) . . ?
N2 C38 B2 171.3(5) . . ?
C38 N2 Cu1 172.1(3) . . ?
N3 C39 B2 165.7(5) . 2 ?
N3 C39 B1 172.8(4) . 2 ?
C39 N3 Cu1 163.4(3) . . ?
N2 Cu1 N3 104.87(11) . . ?
N2 Cu1 P2 106.65(9) . . ?
N3 Cu1 P2 105.83(8) . . ?
N2 Cu1 P1 102.88(8) . . ?
N3 Cu1 P1 107.01(8) . . ?
P2 Cu1 P1 127.65(5) . . ?
C13 P1 C7 104.44(15) . . ?
C13 P1 C1 104.31(16) . . ?
C7 P1 C1 103.03(15) . . ?
C13 P1 Cu1 118.12(12) . . ?
C7 P1 Cu1 112.98(11) . . ?
C1 P1 Cu1 112.46(12) . . ?
C46 P2 C19 108.7(4) . . ?
C19 P2 C25 102.1(4) . . ?
C46 P2 C31 101.4(12) . . ?
C19 P2 C31 98.5(4) . . ?
C25 P2 C31 103.1(11) . . ?
C46 P2 C52 101.9(12) . . ?
C19 P2 C52 110.6(5) . . ?
C25 P2 C52 105.0(11) . . ?
C46 P2 Cu1 111.8(8) . . ?
C19 P2 Cu1 114.31(11) . . ?
C25 P2 Cu1 115.5(7) . . ?
C31 P2 Cu1 120.4(4) . . ?
C52 P2 Cu1 108.9(4) . . ?
C38 B1 C39 108.9(3) . 2_545 ?
C38 B1 C37 106.2(4) . . ?
C39 B1 C37 110.9(4) 2_545 . ?
C38 B1 C40 110.9(4) . . ?
C39 B1 C40 107.5(4) 2_545 . ?
C37 B1 C40 112.4(4) . . ?
C41 C40 C45 120.0 . . ?
C41 C40 B1 119.9(3) . . ?
C45 C40 B1 120.0(3) . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
C51 C46 C47 110.3(13) . . ?
C51 C46 P2 115.0(15) . . ?
C47 C46 P2 111.7(6) . . ?
C51 C46 H46 106.4 . . ?
C47 C46 H46 106.4 . . ?
P2 C46 H46 106.4 . . ?
C48 C47 C46 110.9(6) . . ?
C48 C47 H47A 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C46 C47 H47B 109.4 . . ?
H47A C47 H47B 108.1 . . ?
C49 C48 C47 110.3(7) . . ?
C49 C48 H48A 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C48 C49 C50 113.5(8) . . ?
C48 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C49 C50 C51 112.4(7) . . ?
C49 C50 H50A 109.1 . . ?
C51 C50 H50A 109.1 . . ?
C49 C50 H50B 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
C46 C51 C50 110.7(8) . . ?
C46 C51 H51A 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C57 C52 C53 109.7(9) . . ?
C57 C52 P2 118.3(8) . . ?
C53 C52 P2 112.2(10) . . ?
C57 C52 H52 105.2 . . ?
C53 C52 H52 105.2 . . ?
P2 C52 H52 105.2 . . ?
C54 C53 C52 113.1(9) . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53A 108.9 . . ?
C54 C53 H53B 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C55 C54 C53 112.7(10) . . ?
C55 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C53 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C54 C55 C56 110.0(7) . . ?
C54 C55 H55A 109.7 . . ?
C56 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
C56 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C55 C56 C57 111.5(7) . . ?
C55 C56 H56A 109.3 . . ?
C57 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C57 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C52 C57 C56 112.3(6) . . ?
C52 C57 H57A 109.2 . . ?
C56 C57 H57A 109.2 . . ?
C52 C57 H57B 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C63 120.0 . . ?
C59 C58 B2 121.9(7) . . ?
C63 C58 B2 118.1(7) . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
C38 B2 C39 108.9(5) . 2_545 ?
C38 B2 C64 104.8(9) . . ?
C39 B2 C64 102.9(9) 2_545 . ?
C38 B2 C58 112.6(7) . . ?
C39 B2 C58 112.2(7) 2_545 . ?
C64 B2 C58 114.8(9) . . ?
N4 C64 B2 178.2(19) . . ?
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
C1 C6 1.528(5) . ?
C1 C2 1.528(5) . ?
C1 P1 1.876(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.520(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.514(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.509(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.533(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.524(4) . ?
C7 C12 1.537(4) . ?
C7 P1 1.859(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.522(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.515(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.524(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.541(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.532(5) . ?
C13 C14 1.538(4) . ?
C13 P1 1.858(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.529(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.515(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.528(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.529(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.523(5) . ?
C19 C20 1.532(5) . ?
C19 P2 1.858(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.534(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.530(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.507(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.532(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.51(3) . ?
C25 C26 1.548(11) . ?
C25 P2 1.869(6) . ?
C25 H25 1.0000 . ?
C26 C27 1.549(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.510(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.509(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.528(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.533(15) . ?
C31 C32 1.525(13) . ?
C31 P2 1.873(6) . ?
C31 H31 1.0000 . ?
C32 C33 1.533(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.528(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.518(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.530(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N1 1.124(6) . ?
C37 B1 1.604(8) . ?
C38 N2 1.154(4) . ?
C38 B1 1.590(5) . ?
C38 B2 1.593(8) . ?
N2 Cu1 2.051(3) . ?
C39 N3 1.153(4) . ?
C39 B2 1.596(8) 2 ?
C39 B1 1.599(5) 2 ?
N3 Cu1 2.073(3) . ?
Cu1 P2 2.2940(14) . ?
Cu1 P1 2.3012(15) . ?
P2 C46 1.855(6) . ?
P2 C52 1.885(7) . ?
B1 C39 1.599(5) 2_545 ?
B1 C40 1.625(6) . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.50(3) . ?
C46 C47 1.547(11) . ?
C46 H46 1.0000 . ?
C47 C48 1.545(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.506(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.505(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.524(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C57 1.536(15) . ?
C52 C53 1.529(15) . ?
C52 H52 1.0000 . ?
C53 C54 1.533(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.522(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.524(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.531(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C58 B2 1.624(9) . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
B2 C39 1.596(8) 2_545 ?
B2 C64 1.598(10) . ?
C64 N4 1.124(9) . ?
