#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016146.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_7016146
loop_
_publ_author_name
'Hou, Ruobing'
'Huang, Ting-Hong'
'Wang, Xiu-Jian'
'Jiang, Xuan-Feng'
'Ni, Qing-Ling'
'Gui, Liu-Cheng'
'Fan, You-Jun'
'Tan, Yi-Liang'
_publ_section_title
;
 Synthesis, structural characterization and luminescent properties of a
 series of Cu(i) complexes based on polyphosphine ligands.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7551
_journal_page_last               7558
_journal_paper_doi               10.1039/c1dt10358j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C46 H41 B Cu F4 N3 O0 P2'
_chemical_formula_weight         848.11
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.221(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.871(3)
_cell_length_b                   14.472(3)
_cell_length_c                   19.411(4)
_cell_measurement_reflns_used    2634
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      53.25
_cell_measurement_theta_min      3.27
_cell_volume                     4123.5(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 17.22
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23204
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yelloq
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7261
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0982P)²+0.8982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                5633
_reflns_number_total             7261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10358j.txt
_cod_data_source_block           1b
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4123.5(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7016146
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
Cu1 Cu 0.85718(2) 0.41800(3) 0.171502(18) 0.04237(16) Uani 1 1 d . . .
P1 P 0.80388(5) 0.31268(6) 0.09088(4) 0.0429(2) Uani 1 1 d . . .
P2 P 0.82779(5) 0.54804(6) 0.10957(4) 0.0410(2) Uani 1 1 d . . .
N1 N 0.76064(19) 0.44826(19) -0.01366(13) 0.0485(6) Uani 1 1 d . . .
N2 N 0.8213(2) 0.41522(18) 0.27051(15) 0.0516(7) Uani 1 1 d . . .
N3 N 0.98521(19) 0.40824(19) 0.22829(15) 0.0508(7) Uani 1 1 d . . .
C1 C 0.7172(2) 0.4654(2) -0.08424(16) 0.0493(8) Uani 1 1 d . . .
C2 C 0.6669(3) 0.5458(3) -0.0994(2) 0.0645(10) Uani 1 1 d . . .
H2A H 0.6620 0.5873 -0.0636 0.077 Uiso 1 1 calc R . .
C3 C 0.6243(3) 0.5656(3) -0.1660(2) 0.0782(13) Uani 1 1 d . . .
H3A H 0.5920 0.6205 -0.1750 0.094 Uiso 1 1 calc R . .
C4 C 0.6294(3) 0.5047(4) -0.2184(2) 0.0848(13) Uani 1 1 d . . .
H4A H 0.5991 0.5168 -0.2632 0.102 Uiso 1 1 calc R . .
C5 C 0.6786(4) 0.4265(3) -0.2054(2) 0.0807(13) Uani 1 1 d . . .
H5A H 0.6825 0.3857 -0.2418 0.097 Uiso 1 1 calc R . .
C6 C 0.7236(3) 0.4052(3) -0.13889(19) 0.0635(10) Uani 1 1 d . . .
H6A H 0.7576 0.3513 -0.1311 0.076 Uiso 1 1 calc R . .
C7 C 0.7988(2) 0.3563(2) 0.00032(16) 0.0514(8) Uani 1 1 d . . .
H7A H 0.8601 0.3561 -0.0108 0.062 Uiso 1 1 calc R . .
H7B H 0.7630 0.3132 -0.0311 0.062 Uiso 1 1 calc R . .
C8 C 0.8661(2) 0.2057(2) 0.08337(17) 0.0465(7) Uani 1 1 d . . .
C9 C 0.9473(3) 0.1914(3) 0.1269(2) 0.0617(9) Uani 1 1 d . . .
H9A H 0.9692 0.2361 0.1597 0.074 Uiso 1 1 calc R . .
C10 C 0.9972(3) 0.1107(3) 0.1223(3) 0.0771(12) Uani 1 1 d . . .
H10A H 1.0526 0.1015 0.1514 0.092 Uiso 1 1 calc R . .
C11 C 0.9632(3) 0.0452(3) 0.0740(3) 0.0784(13) Uani 1 1 d . . .
H11A H 0.9963 -0.0086 0.0704 0.094 Uiso 1 1 calc R . .
C12 C 0.8820(3) 0.0570(3) 0.0312(2) 0.0717(12) Uani 1 1 d . . .
H12A H 0.8595 0.0111 -0.0005 0.086 Uiso 1 1 calc R . .
C13 C 0.8334(3) 0.1380(2) 0.0351(2) 0.0585(9) Uani 1 1 d . . .
H13A H 0.7785 0.1470 0.0054 0.070 Uiso 1 1 calc R . .
C14 C 0.6894(2) 0.2687(2) 0.09345(18) 0.0490(8) Uani 1 1 d . . .
C15 C 0.6805(3) 0.1976(3) 0.1384(2) 0.0668(10) Uani 1 1 d . . .
H15A H 0.7323 0.1696 0.1627 0.080 Uiso 1 1 calc R . .
C16 C 0.5944(3) 0.1665(3) 0.1481(3) 0.0852(14) Uani 1 1 d . . .
H16A H 0.5889 0.1188 0.1792 0.102 Uiso 1 1 calc R . .
C17 C 0.5182(3) 0.2072(4) 0.1114(3) 0.0911(16) Uani 1 1 d . . .
H17A H 0.4606 0.1874 0.1177 0.109 Uiso 1 1 calc R . .
C18 C 0.5271(3) 0.2763(4) 0.0659(3) 0.0884(15) Uani 1 1 d . . .
H18A H 0.4750 0.3033 0.0410 0.106 Uiso 1 1 calc R . .
C19 C 0.6117(3) 0.3077(3) 0.0555(2) 0.0667(10) Uani 1 1 d . . .
H19A H 0.6164 0.3545 0.0234 0.080 Uiso 1 1 calc R . .
C20 C 0.8206(2) 0.5238(2) 0.01516(15) 0.0492(8) Uani 1 1 d . . .
H20A H 0.8004 0.5798 -0.0103 0.059 Uiso 1 1 calc R . .
H20B H 0.8815 0.5104 0.0061 0.059 Uiso 1 1 calc R . .
C21 C 0.7196(2) 0.6002(2) 0.12060(17) 0.0463(8) Uani 1 1 d . . .
C22 C 0.6383(3) 0.5686(3) 0.0846(2) 0.0660(10) Uani 1 1 d . . .
H22A H 0.6380 0.5277 0.0476 0.079 Uiso 1 1 calc R . .
C23 C 0.5562(3) 0.5976(4) 0.1035(3) 0.0797(13) Uani 1 1 d . . .
H23A H 0.5013 0.5765 0.0787 0.096 Uiso 1 1 calc R . .
C24 C 0.5558(3) 0.6575(3) 0.1590(3) 0.0795(13) Uani 1 1 d . . .
H24A H 0.5010 0.6764 0.1716 0.095 Uiso 1 1 calc R . .
C25 C 0.6360(3) 0.6885(3) 0.1949(2) 0.0719(11) Uani 1 1 d . . .
H25A H 0.6360 0.7281 0.2326 0.086 Uiso 1 1 calc R . .
C26 C 0.7182(3) 0.6613(2) 0.1755(2) 0.0594(9) Uani 1 1 d . . .
H26A H 0.7727 0.6843 0.1996 0.071 Uiso 1 1 calc R . .
C27 C 0.9097(2) 0.6431(2) 0.11802(17) 0.0465(7) Uani 1 1 d . . .
C28 C 0.9072(3) 0.7122(3) 0.0682(2) 0.0650(10) Uani 1 1 d . . .
H28A H 0.8596 0.7140 0.0307 0.078 Uiso 1 1 calc R . .
C29 C 0.9749(3) 0.7784(3) 0.0737(3) 0.0785(12) Uani 1 1 d . . .
H29A H 0.9739 0.8230 0.0391 0.094 Uiso 1 1 calc R . .
C30 C 1.0426(3) 0.7786(3) 0.1294(3) 0.0817(13) Uani 1 1 d . . .
H30A H 1.0870 0.8244 0.1334 0.098 Uiso 1 1 calc R . .
C31 C 1.0465(3) 0.7126(3) 0.1796(3) 0.0765(12) Uani 1 1 d . . .
H31A H 1.0933 0.7133 0.2177 0.092 Uiso 1 1 calc R . .
C32 C 0.9803(3) 0.6438(3) 0.1738(2) 0.0617(9) Uani 1 1 d . . .
H32A H 0.9835 0.5981 0.2077 0.074 Uiso 1 1 calc R . .
C33 C 0.7390(3) 0.4154(3) 0.2901(2) 0.0715(13) Uani 1 1 d . . .
C34 C 0.7292(5) 0.4100(4) 0.3605(3) 0.111(2) Uani 1 1 d . . .
H34A H 0.6713 0.4079 0.3727 0.133 Uiso 1 1 calc R . .
C35 C 0.8029(6) 0.4080(4) 0.4105(3) 0.113(2) Uani 1 1 d . . .
H35A H 0.7959 0.4062 0.4572 0.135 Uiso 1 1 calc R . .
C36 C 0.8902(5) 0.4085(3) 0.3922(2) 0.0905(16) Uani 1 1 d . . .
C37 C 0.9700(7) 0.4056(5) 0.4409(3) 0.133(3) Uani 1 1 d . . .
H37A H 0.9659 0.4046 0.4882 0.159 Uiso 1 1 calc R . .
C38 C 1.0507(6) 0.4041(5) 0.4218(3) 0.128(3) Uani 1 1 d . . .
H38A H 1.1021 0.4015 0.4561 0.154 Uiso 1 1 calc R . .
C39 C 1.0625(4) 0.4066(4) 0.3484(3) 0.0963(17) Uani 1 1 d . . .
C40 C 1.1432(5) 0.4041(5) 0.3247(4) 0.126(3) Uani 1 1 d . . .
H40A H 1.1970 0.4034 0.3566 0.151 Uiso 1 1 calc R . .
C41 C 1.1475(3) 0.4028(4) 0.2559(4) 0.1093(19) Uani 1 1 d . . .
H41A H 1.2036 0.3997 0.2406 0.131 Uiso 1 1 calc R . .
C42 C 1.0657(3) 0.4060(3) 0.2070(2) 0.0697(11) Uani 1 1 d . . .
C43 C 0.8955(3) 0.4113(2) 0.32045(19) 0.0619(10) Uani 1 1 d . . .
C44 C 0.9827(3) 0.4086(2) 0.29823(19) 0.0615(10) Uani 1 1 d . . .
C45 C 0.6562(3) 0.4191(3) 0.2351(3) 0.0892(16) Uani 1 1 d . . .
H45A H 0.6745 0.4234 0.1900 0.134 Uiso 1 1 calc R . .
H45B H 0.6203 0.4722 0.2427 0.134 Uiso 1 1 calc R . .
H45C H 0.6207 0.3641 0.2374 0.134 Uiso 1 1 calc R . .
C46 C 1.0671(3) 0.4100(3) 0.1304(3) 0.0862(15) Uani 1 1 d . . .
H46A H 1.0058 0.4127 0.1057 0.129 Uiso 1 1 calc R . .
H46B H 1.0967 0.3558 0.1163 0.129 Uiso 1 1 calc R . .
H46C H 1.0999 0.4640 0.1198 0.129 Uiso 1 1 calc R . .
B1 B 0.7466(5) 0.8249(5) -0.1055(6) 0.121(3) Uani 1 1 d U . .
F1 F 0.8032(6) 0.7824(5) -0.1287(5) 0.315(5) Uani 1 1 d U A .
F2 F 0.7190(9) 0.8991(6) -0.0950(6) 0.346(5) Uani 1 1 d U A .
F3 F 0.6882(4) 0.8260(6) -0.1660(2) 0.125(3) Uani 0.50 1 d PU A 1
F3' F 0.8037(6) 0.8867(10) -0.0758(8) 0.243(7) Uani 0.50 1 d PU A 2
F4 F 0.7113(4) 0.7713(4) -0.0592(2) 0.1794(19) Uani 1 1 d U A .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N2 81.68(12) . . ?
N3 Cu1 P1 121.65(8) . . ?
N2 Cu1 P1 121.30(8) . . ?
N3 Cu1 P2 115.61(8) . . ?
N2 Cu1 P2 117.16(8) . . ?
P1 Cu1 P2 100.39(4) . . ?
C8 P1 C14 101.21(15) . . ?
C8 P1 C7 99.04(15) . . ?
C14 P1 C7 104.31(16) . . ?
C8 P1 Cu1 120.49(12) . . ?
C14 P1 Cu1 116.47(10) . . ?
C7 P1 Cu1 112.77(12) . . ?
C21 P2 C27 105.49(15) . . ?
C21 P2 C20 106.42(16) . . ?
C27 P2 C20 99.39(15) . . ?
C21 P2 Cu1 112.67(10) . . ?
C27 P2 Cu1 120.96(12) . . ?
C20 P2 Cu1 110.36(11) . . ?
C1 N1 C7 115.9(3) . . ?
C1 N1 C20 112.8(3) . . ?
C7 N1 C20 114.7(3) . . ?
C33 N2 C43 118.4(3) . . ?
C33 N2 Cu1 130.2(3) . . ?
C43 N2 Cu1 111.3(2) . . ?
C42 N3 C44 118.7(3) . . ?
C42 N3 Cu1 129.9(3) . . ?
C44 N3 Cu1 111.4(2) . . ?
C6 C1 C2 117.6(3) . . ?
C6 C1 N1 123.0(3) . . ?
C2 C1 N1 119.3(3) . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C1 C6 C5 119.4(4) . . ?
C1 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
N1 C7 P1 116.3(2) . . ?
N1 C7 H7A 108.2 . . ?
P1 C7 H7A 108.2 . . ?
N1 C7 H7B 108.2 . . ?
P1 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C9 C8 C13 119.1(3) . . ?
C9 C8 P1 119.2(3) . . ?
C13 C8 P1 121.7(3) . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C12 C11 C10 121.6(4) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C12 C13 C8 120.3(4) . . ?
C12 C13 H13A 119.9 . . ?
C8 C13 H13A 119.9 . . ?
C15 C14 C19 119.1(3) . . ?
C15 C14 P1 117.7(3) . . ?
C19 C14 P1 123.0(3) . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 121.6(5) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C18 C19 C14 119.2(4) . . ?
C18 C19 H19A 120.4 . . ?
C14 C19 H19A 120.4 . . ?
N1 C20 P2 117.0(2) . . ?
N1 C20 H20A 108.0 . . ?
P2 C20 H20A 108.0 . . ?
N1 C20 H20B 108.0 . . ?
P2 C20 H20B 108.0 . . ?
H20A C20 H20B 107.3 . . ?
C22 C21 C26 118.8(3) . . ?
C22 C21 P2 121.7(3) . . ?
C26 C21 P2 118.5(3) . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C21 C26 C25 120.7(4) . . ?
C21 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C32 C27 C28 118.2(3) . . ?
C32 C27 P2 119.2(3) . . ?
C28 C27 P2 122.5(3) . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C31 120.7(4) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C27 C32 C31 120.5(4) . . ?
C27 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
N2 C33 C34 121.4(5) . . ?
N2 C33 C45 118.8(4) . . ?
C34 C33 C45 119.8(5) . . ?
C35 C34 C33 120.5(6) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 C36 120.0(5) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C37 C36 C35 123.5(5) . . ?
C37 C36 C43 119.7(6) . . ?
C35 C36 C43 116.8(5) . . ?
C38 C37 C36 121.8(6) . . ?
C38 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C37 C38 C39 122.2(6) . . ?
C37 C38 H38A 118.9 . . ?
C39 C38 H38A 118.9 . . ?
C40 C39 C44 117.3(5) . . ?
C40 C39 C38 125.6(6) . . ?
C44 C39 C38 117.0(6) . . ?
C41 C40 C39 121.6(5) . . ?
C41 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
C40 C41 C42 119.4(6) . . ?
C40 C41 H41A 120.3 . . ?
C42 C41 H41A 120.3 . . ?
N3 C42 C41 120.8(5) . . ?
N3 C42 C46 117.9(4) . . ?
C41 C42 C46 121.3(4) . . ?
N2 C43 C36 123.0(4) . . ?
N2 C43 C44 117.5(3) . . ?
C36 C43 C44 119.6(5) . . ?
N3 C44 C39 122.2(5) . . ?
N3 C44 C43 118.1(3) . . ?
C39 C44 C43 119.7(4) . . ?
C33 C45 H45A 109.5 . . ?
C33 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C33 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 . . ?
F2 B1 F1 145.6(10) . . ?
F2 B1 F3' 61.2(9) . . ?
F1 B1 F3' 94.1(8) . . ?
F2 B1 F3 86.9(9) . . ?
F1 B1 F3 94.2(9) . . ?
F3' B1 F3 131.5(11) . . ?
F2 B1 F4 103.0(8) . . ?
F1 B1 F4 109.1(8) . . ?
F3' B1 F4 113.2(11) . . ?
F3 B1 F4 108.7(6) . . ?
B1 F2 F3' 64.2(8) . . ?
B1 F2 F3 50.5(8) . . ?
F3' F2 F3 105.6(9) . . ?
B1 F3 F2 42.6(4) . . ?
F2 F3' B1 54.6(5) . . ?
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 2.046(3) . ?
Cu1 N2 2.076(3) . ?
Cu1 P1 2.2368(9) . ?
Cu1 P2 2.2382(9) . ?
P1 C8 1.821(3) . ?
P1 C14 1.826(3) . ?
P1 C7 1.857(3) . ?
P2 C21 1.821(3) . ?
P2 C27 1.828(3) . ?
P2 C20 1.852(3) . ?
N1 C1 1.439(4) . ?
N1 C7 1.456(4) . ?
N1 C20 1.464(4) . ?
N2 C33 1.338(5) . ?
N2 C43 1.348(5) . ?
N3 C42 1.327(5) . ?
N3 C44 1.364(5) . ?
C1 C6 1.387(5) . ?
C1 C2 1.389(5) . ?
C2 C3 1.375(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.358(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.349(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.389(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.374(5) . ?
C8 C13 1.389(5) . ?
C9 C10 1.394(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.372(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.362(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(5) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.369(5) . ?
C14 C19 1.387(5) . ?
C15 C16 1.398(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.371(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.355(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.382(6) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.374(5) . ?
C21 C26 1.388(5) . ?
C22 C23 1.395(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.382(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.357(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.392(5) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C32 1.382(5) . ?
C27 C28 1.389(5) . ?
C28 C29 1.381(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.355(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.360(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.391(5) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.398(7) . ?
C33 C45 1.496(7) . ?
C34 C35 1.342(9) . ?
C34 H34A 0.9300 . ?
C35 C36 1.400(9) . ?
C35 H35A 0.9300 . ?
C36 C37 1.394(9) . ?
C36 C43 1.408(6) . ?
C37 C38 1.311(11) . ?
C37 H37A 0.9300 . ?
C38 C39 1.464(9) . ?
C38 H38A 0.9300 . ?
C39 C40 1.353(9) . ?
C39 C44 1.410(6) . ?
C40 C41 1.347(9) . ?
C40 H40A 0.9300 . ?
C41 C42 1.419(7) . ?
C41 H41A 0.9300 . ?
C42 C46 1.492(6) . ?
C43 C44 1.432(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
B1 F2 1.179(10) . ?
B1 F1 1.188(8) . ?
B1 F3' 1.301(11) . ?
B1 F3 1.344(11) . ?
B1 F4 1.355(8) . ?
F2 F3' 1.267(14) . ?
F2 F3 1.740(12) . ?
