#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/18/8101845.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_8101845
loop_
_publ_author_name
'T.-J. Cai'
'Y.-F. Long'
'Q. Deng'
'Z.-S. Peng'
_publ_section_title
;
Crystal structure of (N-benzoyl-N'-(2-pyridylmethylene)hydrazine)bis
(trimethylphosphine)copper(I) tetrafluoro- borate, [Cu(C₁₂H₁₀N₄O)
{P(C₆H₅)₃}₂]BF₄
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              506
_journal_page_last               508
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C48 H40 B Cu F4 N4 O P2'
_chemical_formula_weight         901.12
_chemical_name_systematic
; 
[N-benzoyl-N'-(2-pyridylmethylene)hydrazine]bis(trimethylphosphine)copper(I) 
tetrafluoroborate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.617(4)
_cell_angle_beta                 96.925(4)
_cell_angle_gamma                96.039(3)
_cell_formula_units_Z            2
_cell_length_a                   11.909(2)
_cell_length_b                   13.046(2)
_cell_length_c                   15.144(3)
_cell_measurement_reflns_used    1215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.46
_cell_measurement_theta_min      2.29
_cell_volume                     2283.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SNMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7944
_diffrn_reflns_theta_full        20.91
_diffrn_reflns_theta_max         20.91
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        no
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.8490
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         4818
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                3246
_reflns_number_total             4818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1621.cff
_cod_data_source_block           '[Cu(C12H10N4O)(PPh3)2]BF4'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.70372(5) 0.65708(5) 0.24382(4) 0.0545(3) Uani 1 2 i d . . .
P1 P 0.87639(11) 0.59881(10) 0.24815(9) 0.0494(4) Uani 1 2 i d . . .
P2 P 0.70462(11) 0.83157(10) 0.29585(10) 0.0555(4) Uani 1 2 i d . . .
N1 N 0.5815(4) 0.6395(3) 0.1232(3) 0.0536(11) Uani 1 2 i d . . .
N2 N 0.5661(4) 0.5489(3) 0.2681(3) 0.0540(11) Uani 1 2 i d . . .
N3 N 0.5588(4) 0.4937(3) 0.3375(3) 0.0618(12) Uani 1 2 i d . . .
H3A H 0.4981 0.4516 0.3376 0.074 Uiso 1 2 i calc R . .
N4 N 0.6290(5) 0.3166(5) 0.6113(4) 0.0916(17) Uani 1 2 i d . . .
O1 O 0.7302(3) 0.5687(3) 0.4106(2) 0.0753(12) Uani 1 2 i d . . .
C1 C 0.5824(5) 0.6890(4) 0.0533(4) 0.0639(16) Uani 1 2 i d . . .
H1 H 0.6497 0.7292 0.0480 0.077 Uiso 1 2 i calc R . .
C2 C 0.4893(6) 0.6844(5) -0.0119(4) 0.0774(18) Uani 1 2 i d . . .
H2 H 0.4936 0.7210 -0.0593 0.093 Uiso 1 2 i calc R . .
C3 C 0.3900(6) 0.6241(5) -0.0046(4) 0.0814(19) Uani 1 2 i d . . .
H3 H 0.3257 0.6187 -0.0474 0.098 Uiso 1 2 i calc R . .
C4 C 0.3878(5) 0.5722(4) 0.0671(4) 0.0691(17) Uani 1 2 i d . . .
H4 H 0.3217 0.5307 0.0729 0.083 Uiso 1 2 i calc R . .
C5 C 0.4834(5) 0.5815(4) 0.1302(4) 0.0551(14) Uani 1 2 i d . . .
C6 C 0.4800(5) 0.5311(4) 0.2060(4) 0.0580(15) Uani 1 2 i d . . .
H6 H 0.4161 0.4858 0.2104 0.070 Uiso 1 2 i calc R . .
C7 C 0.6476(5) 0.5052(4) 0.4066(4) 0.0565(15) Uani 1 2 i d . . .
C8 C 0.6351(4) 0.4377(4) 0.4751(4) 0.0564(15) Uani 1 2 i d . . .
C9 C 0.5643(5) 0.3440(5) 0.4623(4) 0.0770(18) Uani 1 2 i d . . .
H9 H 0.5162 0.3198 0.4080 0.092 Uiso 1 2 i calc R . .
C10 C 0.5658(6) 0.2864(5) 0.5315(6) 0.093(2) Uani 1 2 i d . . .
H10 H 0.5194 0.2224 0.5210 0.112 Uiso 1 2 i calc R . .
C11 C 0.6963(6) 0.4064(7) 0.6227(5) 0.095(2) Uani 1 2 i d . . .
H11 H 0.7424 0.4293 0.6781 0.114 Uiso 1 2 i calc R . .
C12 C 0.7024(5) 0.4680(5) 0.5577(5) 0.0746(18) Uani 1 2 i d . . .
H12 H 0.7520 0.5302 0.5696 0.090 Uiso 1 2 i calc R . .
C13 C 0.8807(5) 0.4583(4) 0.2434(3) 0.0513(14) Uani 1 2 i d . . .
C14 C 0.7773(5) 0.3935(4) 0.2309(3) 0.0619(15) Uani 1 2 i d . . .
H14 H 0.7093 0.4226 0.2267 0.074 Uiso 1 2 i calc R . .
C15 C 0.7746(6) 0.2865(5) 0.2248(4) 0.0806(19) Uani 1 2 i d . . .
H15 H 0.7048 0.2443 0.2169 0.097 Uiso 1 2 i calc R . .
C16 C 0.8738(7) 0.2417(5) 0.2301(4) 0.087(2) Uani 1 2 i d . . .
H16 H 0.8715 0.1695 0.2255 0.105 Uiso 1 2 i calc R . .
C17 C 0.9760(6) 0.3042(5) 0.2424(4) 0.0830(19) Uani 1 2 i d . . .
H17 H 1.0434 0.2741 0.2470 0.100 Uiso 1 2 i calc R . .
C18 C 0.9812(5) 0.4126(5) 0.2481(3) 0.0685(16) Uani 1 2 i d . . .
H18 H 1.0514 0.4539 0.2550 0.082 Uiso 1 2 i calc R . .
C19 C 0.9758(4) 0.6599(4) 0.3491(4) 0.0500(13) Uani 1 2 i d . . .
C20 C 0.9913(5) 0.6131(4) 0.4242(4) 0.0626(16) Uani 1 2 i d . . .
H20 H 0.9552 0.5458 0.4223 0.075 Uiso 1 2 i calc R . .
C21 C 1.0601(5) 0.6653(5) 0.5022(4) 0.0781(18) Uani 1 2 i d . . .
H21 H 1.0690 0.6330 0.5525 0.094 Uiso 1 2 i calc R . .
C22 C 1.1152(5) 0.7634(5) 0.5065(4) 0.0786(18) Uani 1 2 i d . . .
H22 H 1.1625 0.7974 0.5589 0.094 Uiso 1 2 i calc R . .
C23 C 1.1003(5) 0.8105(5) 0.4342(5) 0.0770(18) Uani 1 2 i d . . .
H23 H 1.1371 0.8777 0.4370 0.092 Uiso 1 2 i calc R . .
C24 C 1.0309(4) 0.7605(4) 0.3557(4) 0.0600(15) Uani 1 2 i d . . .
H24 H 1.0212 0.7947 0.3067 0.072 Uiso 1 2 i calc R . .
C25 C 0.9514(4) 0.6242(4) 0.1553(3) 0.0481(13) Uani 1 2 i d . . .
C26 C 1.0688(5) 0.6490(4) 0.1607(4) 0.0642(16) Uani 1 2 i d . . .
H26 H 1.1153 0.6511 0.2150 0.077 Uiso 1 2 i calc R . .
C27 C 1.1170(5) 0.6704(5) 0.0866(5) 0.0747(18) Uani 1 2 i d . . .
H27 H 1.1954 0.6892 0.0925 0.090 Uiso 1 2 i calc R . .
C28 C 1.0526(6) 0.6648(5) 0.0050(5) 0.084(2) Uani 1 2 i d . . .
H28 H 1.0864 0.6784 -0.0448 0.101 Uiso 1 2 i calc R . .
C29 C 0.9367(6) 0.6386(5) -0.0023(4) 0.0809(19) Uani 1 2 i d . . .
H29 H 0.8912 0.6331 -0.0577 0.097 Uiso 1 2 i calc R . .
C30 C 0.8876(5) 0.6202(4) 0.0728(4) 0.0645(16) Uani 1 2 i d . . .
H30 H 0.8087 0.6047 0.0672 0.077 Uiso 1 2 i calc R . .
C31 C 0.8319(4) 0.9093(4) 0.2743(4) 0.0619(15) Uani 1 2 i d . . .
C32 C 0.8676(5) 0.8879(4) 0.1907(5) 0.0757(18) Uani 1 2 i d . . .
H32 H 0.8234 0.8384 0.1449 0.091 Uiso 1 2 i calc R . .
C33 C 0.9684(6) 0.9391(6) 0.1740(5) 0.098(2) Uani 1 2 i d . . .
H33 H 0.9921 0.9239 0.1175 0.117 Uiso 1 2 i calc R . .
C34 C 1.0333(6) 1.0128(6) 0.2416(7) 0.104(3) Uani 1 2 i d . . .
H34 H 1.1004 1.0484 0.2302 0.125 Uiso 1 2 i calc R . .
C35 C 1.0007(6) 1.0340(5) 0.3246(6) 0.094(2) Uani 1 2 i d . . .
H35 H 1.0464 1.0827 0.3700 0.113 Uiso 1 2 i calc R . .
C36 C 0.9000(5) 0.9838(4) 0.3423(4) 0.0730(17) Uani 1 2 i d . . .
H36 H 0.8774 0.9996 0.3992 0.088 Uiso 1 2 i calc R . .
C37 C 0.5871(5) 0.8876(4) 0.2416(4) 0.0605(15) Uani 1 2 i d . . .
C38 C 0.5992(6) 0.9695(5) 0.1954(5) 0.104(2) Uani 1 2 i d . . .
H38 H 0.6718 0.9994 0.1896 0.124 Uiso 1 2 i calc R . .
C39 C 0.5041(8) 1.0078(6) 0.1575(6) 0.138(3) Uani 1 2 i d . . .
H39 H 0.5137 1.0650 0.1285 0.165 Uiso 1 2 i calc R . .
C40 C 0.3980(8) 0.9638(7) 0.1620(6) 0.121(3) Uani 1 2 i d . . .
H40 H 0.3350 0.9885 0.1342 0.145 Uiso 1 2 i calc R . .
C41 C 0.3834(5) 0.8823(6) 0.2078(5) 0.089(2) Uani 1 2 i d . . .
H41 H 0.3102 0.8533 0.2129 0.107 Uiso 1 2 i calc R . .
C42 C 0.4759(5) 0.8436(4) 0.2460(4) 0.0708(17) Uani 1 2 i d . . .
H42 H 0.4649 0.7870 0.2754 0.085 Uiso 1 2 i calc R . .
C43 C 0.6972(4) 0.8715(4) 0.4145(4) 0.0568(15) Uani 1 2 i d . . .
C44 C 0.6512(5) 0.9600(5) 0.4500(4) 0.0709(17) Uani 1 2 i d . . .
H44 H 0.6244 1.0039 0.4121 0.085 Uiso 1 2 i calc R . .
C45 C 0.6448(5) 0.9833(5) 0.5422(5) 0.085(2) Uani 1 2 i d . . .
H45 H 0.6150 1.0435 0.5656 0.101 Uiso 1 2 i calc R . .
C46 C 0.6824(5) 0.9183(6) 0.5991(5) 0.086(2) Uani 1 2 i d . . .
H46 H 0.6749 0.9326 0.6602 0.103 Uiso 1 2 i calc R . .
C47 C 0.7311(5) 0.8315(5) 0.5647(5) 0.0843(19) Uani 1 2 i d . . .
H47 H 0.7586 0.7882 0.6030 0.101 Uiso 1 2 i calc R . .
C48 C 0.7392(5) 0.8089(5) 0.4731(5) 0.0699(17) Uani 1 2 i d . . .
H48 H 0.7734 0.7509 0.4506 0.084 Uiso 1 2 i calc R . .
B B 0.6723(5) 0.7175(4) 0.7901(4) 0.078(3) Uani 0.641(11) 2 i d PD A 1
F1 F 0.5616(6) 0.7320(8) 0.7862(7) 0.144(5) Uani 0.641(11) 2 i d PD A 1
F2 F 0.7045(7) 0.6787(8) 0.8651(6) 0.114(4) Uani 0.641(11) 2 i d PD A 1
F3 F 0.6857(11) 0.6486(6) 0.7163(6) 0.170(6) Uani 0.641(11) 2 i d PD A 1
F4 F 0.7368(9) 0.8093(5) 0.7927(7) 0.120(4) Uani 0.641(11) 2 i d PD A 1
B' B 0.6975(8) 0.7232(8) 0.7961(8) 0.078(3) Uani 0.359(11) 2 i d PD A 2
F1' F 0.6021(12) 0.6948(12) 0.7357(12) 0.135(10) Uani 0.359(11) 2 i d PD A 2
F2' F 0.6700(18) 0.7634(16) 0.8775(11) 0.197(10) Uani 0.359(11) 2 i d PD A 2
F3' F 0.7491(9) 0.6371(9) 0.8034(15) 0.134(8) Uani 0.359(11) 2 i d PD A 2
F4' F 0.7681(13) 0.7955(11) 0.7692(12) 0.111(8) Uani 0.359(11) 2 i d PD A 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'
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'
B B 0.0013 0.0007 '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'
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
N2 Cu N1 76.72(18) . . ?
N2 Cu P1 115.68(13) . . ?
N1 Cu P1 124.55(12) . . ?
N2 Cu P2 118.53(11) . . ?
N1 Cu P2 98.91(11) . . ?
P1 Cu P2 116.08(5) . . ?
C25 P1 C19 104.1(2) . . ?
C25 P1 C13 102.2(2) . . ?
C19 P1 C13 104.0(2) . . ?
C25 P1 Cu 113.75(17) . . ?
C19 P1 Cu 113.50(16) . . ?
C13 P1 Cu 117.67(19) . . ?
C43 P2 C37 103.1(3) . . ?
C43 P2 C31 105.4(3) . . ?
C37 P2 C31 104.0(3) . . ?
C43 P2 Cu 117.2(2) . . ?
C37 P2 Cu 113.99(17) . . ?
C31 P2 Cu 111.85(18) . . ?
C1 N1 C5 117.5(5) . . ?
C1 N1 Cu 129.9(4) . . ?
C5 N1 Cu 111.6(4) . . ?
C6 N2 N3 115.8(4) . . ?
C6 N2 Cu 114.0(4) . . ?
N3 N2 Cu 130.2(3) . . ?
C7 N3 N2 120.5(4) . . ?
C7 N3 H3A 119.8 . . ?
N2 N3 H3A 119.8 . . ?
C10 N4 C11 116.1(6) . . ?
N1 C1 C2 123.9(6) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C4 C3 C2 118.7(6) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.7(6) . . ?
N1 C5 C6 118.1(5) . . ?
C4 C5 C6 120.1(6) . . ?
N2 C6 C5 119.1(5) . . ?
N2 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
O1 C7 N3 120.6(5) . . ?
O1 C7 C8 122.8(5) . . ?
N3 C7 C8 116.6(5) . . ?
C12 C8 C9 116.5(5) . . ?
C12 C8 C7 117.8(5) . . ?
C9 C8 C7 125.6(6) . . ?
C8 C9 C10 119.1(6) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N4 C10 C9 124.2(6) . . ?
N4 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
N4 C11 C12 124.0(7) . . ?
N4 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C8 C12 C11 120.0(6) . . ?
C8 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C18 118.5(5) . . ?
C14 C13 P1 117.9(4) . . ?
C18 C13 P1 123.5(4) . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.7(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 119.3(6) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 119.5(6) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C24 117.4(5) . . ?
C20 C19 P1 122.1(4) . . ?
C24 C19 P1 120.2(4) . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.9(6) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 119.2(6) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 121.0(6) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 120.9(5) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C30 C25 C26 116.9(5) . . ?
C30 C25 P1 117.7(4) . . ?
C26 C25 P1 125.5(4) . . ?
C27 C26 C25 120.9(5) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 121.5(6) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 118.6(6) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C28 C29 C30 120.0(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 122.1(5) . . ?
C25 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C32 C31 C36 118.7(5) . . ?
C32 C31 P2 119.0(5) . . ?
C36 C31 P2 122.1(5) . . ?
C31 C32 C33 120.7(6) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 119.6(7) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 120.7(7) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.6(7) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 119.8(6) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C38 C37 C42 117.4(6) . . ?
C38 C37 P2 124.8(5) . . ?
C42 C37 P2 117.8(5) . . ?
C37 C38 C39 120.5(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 121.1(8) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 119.7(8) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.2(7) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 121.2(6) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
C44 C43 C48 118.6(6) . . ?
C44 C43 P2 123.8(5) . . ?
C48 C43 P2 117.6(5) . . ?
C43 C44 C45 120.2(6) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 120.7(6) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 119.4(7) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C48 120.1(6) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 120.9(6) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
F4 B F1 109.8(3) . . ?
F4 B F2 109.5(3) . . ?
F1 B F2 109.4(3) . . ?
F4 B F3 109.8(3) . . ?
F1 B F3 109.0(3) . . ?
F2 B F3 109.3(3) . . ?
F4' B' F1' 110.4(5) . . ?
F4' B' F2' 109.2(5) . . ?
F1' B' F2' 109.6(5) . . ?
F4' B' F3' 110.2(5) . . ?
F1' B' F3' 108.4(5) . . ?
F2' B' F3' 109.1(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
Cu N2 2.156(4) . ?
Cu N1 2.158(4) . ?
Cu P1 2.2636(15) . ?
Cu P2 2.2796(15) . ?
P1 C25 1.812(5) . ?
P1 C19 1.826(5) . ?
P1 C13 1.829(5) . ?
P2 C43 1.801(6) . ?
P2 C37 1.819(6) . ?
P2 C31 1.827(6) . ?
N1 C1 1.329(6) . ?
N1 C5 1.349(6) . ?
N2 C6 1.279(6) . ?
N2 N3 1.376(5) . ?
N3 C7 1.372(6) . ?
N3 H3A 0.8600 . ?
N4 C10 1.319(7) . ?
N4 C11 1.322(8) . ?
O1 C7 1.207(6) . ?
C1 C2 1.383(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.479(7) . ?
C8 C12 1.374(7) . ?
C8 C9 1.382(7) . ?
C9 C10 1.387(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.375(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.392(7) . ?
C13 C18 1.393(7) . ?
C14 C15 1.380(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.380(6) . ?
C19 C24 1.386(6) . ?
C20 C21 1.383(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.363(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.345(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.372(6) . ?
C25 C26 1.391(7) . ?
C26 C27 1.375(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.360(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.379(7) . ?
C31 C36 1.401(7) . ?
C32 C33 1.382(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.352(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.376(8) . ?
C37 C42 1.400(7) . ?
C38 C39 1.386(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.346(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.370(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.366(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.386(7) . ?
C43 C48 1.387(7) . ?
C44 C45 1.391(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.380(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.386(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
B F4 1.346(3) . ?
B F1 1.347(3) . ?
B F2 1.349(3) . ?
B F3 1.349(3) . ?
B' F4' 1.345(4) . ?
B' F1' 1.347(4) . ?
B' F2' 1.349(4) . ?
B' F3' 1.350(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A F1 0.86 2.75 3.295(12) 122.4 2_666
N3 H3A F3 0.86 2.40 3.220(12) 158.7 2_666
N3 H3A F1' 0.86 2.19 2.920(12) 142.6 2_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu P1 C25 134.2(2) . . . . ?
N1 Cu P1 C25 43.0(2) . . . . ?
P2 Cu P1 C25 -80.12(18) . . . . ?
N2 Cu P1 C19 -107.0(2) . . . . ?
N1 Cu P1 C19 161.8(2) . . . . ?
P2 Cu P1 C19 38.7(2) . . . . ?
N2 Cu P1 C13 14.8(2) . . . . ?
N1 Cu P1 C13 -76.5(2) . . . . ?
P2 Cu P1 C13 160.38(18) . . . . ?
N2 Cu P2 C43 54.9(3) . . . . ?
N1 Cu P2 C43 134.6(2) . . . . ?
P1 Cu P2 C43 -89.7(2) . . . . ?
N2 Cu P2 C37 -65.6(3) . . . . ?
N1 Cu P2 C37 14.1(3) . . . . ?
P1 Cu P2 C37 149.8(2) . . . . ?
N2 Cu P2 C31 176.7(3) . . . . ?
N1 Cu P2 C31 -103.6(3) . . . . ?
P1 Cu P2 C31 32.1(2) . . . . ?
N2 Cu N1 C1 174.3(5) . . . . ?
P1 Cu N1 C1 -73.5(4) . . . . ?
P2 Cu N1 C1 56.9(4) . . . . ?
N2 Cu N1 C5 6.1(3) . . . . ?
P1 Cu N1 C5 118.3(3) . . . . ?
P2 Cu N1 C5 -111.3(3) . . . . ?
N1 Cu N2 C6 -3.5(4) . . . . ?
P1 Cu N2 C6 -125.7(3) . . . . ?
P2 Cu N2 C6 89.5(4) . . . . ?
N1 Cu N2 N3 173.6(4) . . . . ?
P1 Cu N2 N3 51.4(4) . . . . ?
P2 Cu N2 N3 -93.3(4) . . . . ?
C6 N2 N3 C7 178.6(5) . . . . ?
Cu N2 N3 C7 1.5(6) . . . . ?
C5 N1 C1 C2 0.0(7) . . . . ?
Cu N1 C1 C2 -167.6(4) . . . . ?
N1 C1 C2 C3 -0.7(9) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C2 C3 C4 C5 0.4(9) . . . . ?
C1 N1 C5 C4 0.9(7) . . . . ?
Cu N1 C5 C4 170.8(4) . . . . ?
C1 N1 C5 C6 -177.9(4) . . . . ?
Cu N1 C5 C6 -8.1(6) . . . . ?
C3 C4 C5 N1 -1.2(8) . . . . ?
C3 C4 C5 C6 177.7(5) . . . . ?
N3 N2 C6 C5 -177.2(4) . . . . ?
Cu N2 C6 C5 0.4(6) . . . . ?
N1 C5 C6 N2 5.5(7) . . . . ?
C4 C5 C6 N2 -173.4(5) . . . . ?
N2 N3 C7 O1 4.8(8) . . . . ?
N2 N3 C7 C8 -176.2(4) . . . . ?
O1 C7 C8 C12 18.8(8) . . . . ?
N3 C7 C8 C12 -160.3(5) . . . . ?
O1 C7 C8 C9 -158.6(6) . . . . ?
N3 C7 C8 C9 22.4(8) . . . . ?
C12 C8 C9 C10 -0.6(8) . . . . ?
C7 C8 C9 C10 176.8(5) . . . . ?
C11 N4 C10 C9 -1.9(10) . . . . ?
C8 C9 C10 N4 2.0(10) . . . . ?
C10 N4 C11 C12 0.6(10) . . . . ?
C9 C8 C12 C11 -0.5(8) . . . . ?
C7 C8 C12 C11 -178.1(5) . . . . ?
N4 C11 C12 C8 0.6(10) . . . . ?
C25 P1 C13 C14 -120.9(4) . . . . ?
C19 P1 C13 C14 131.0(4) . . . . ?
Cu P1 C13 C14 4.5(5) . . . . ?
C25 P1 C13 C18 56.5(5) . . . . ?
C19 P1 C13 C18 -51.6(5) . . . . ?
Cu P1 C13 C18 -178.1(4) . . . . ?
C18 C13 C14 C15 1.0(8) . . . . ?
P1 C13 C14 C15 178.5(4) . . . . ?
C13 C14 C15 C16 -0.5(9) . . . . ?
C14 C15 C16 C17 0.5(9) . . . . ?
C15 C16 C17 C18 -1.0(9) . . . . ?
C14 C13 C18 C17 -1.5(7) . . . . ?
P1 C13 C18 C17 -178.9(4) . . . . ?
C16 C17 C18 C13 1.6(9) . . . . ?
C25 P1 C19 C20 -139.4(4) . . . . ?
C13 P1 C19 C20 -32.7(5) . . . . ?
Cu P1 C19 C20 96.4(4) . . . . ?
C25 P1 C19 C24 46.6(5) . . . . ?
C13 P1 C19 C24 153.3(4) . . . . ?
Cu P1 C19 C24 -77.6(4) . . . . ?
C24 C19 C20 C21 -0.5(8) . . . . ?
P1 C19 C20 C21 -174.6(4) . . . . ?
C19 C20 C21 C22 -0.8(9) . . . . ?
C20 C21 C22 C23 1.3(9) . . . . ?
C21 C22 C23 C24 -0.6(9) . . . . ?
C22 C23 C24 C19 -0.7(9) . . . . ?
C20 C19 C24 C23 1.2(8) . . . . ?
P1 C19 C24 C23 175.5(4) . . . . ?
C19 P1 C25 C30 -158.4(4) . . . . ?
C13 P1 C25 C30 93.6(4) . . . . ?
Cu P1 C25 C30 -34.4(4) . . . . ?
C19 P1 C25 C26 20.7(5) . . . . ?
C13 P1 C25 C26 -87.3(5) . . . . ?
Cu P1 C25 C26 144.7(4) . . . . ?
C30 C25 C26 C27 1.3(8) . . . . ?
P1 C25 C26 C27 -177.8(4) . . . . ?
C25 C26 C27 C28 -2.2(9) . . . . ?
C26 C27 C28 C29 1.0(9) . . . . ?
C27 C28 C29 C30 1.1(10) . . . . ?
C26 C25 C30 C29 0.7(8) . . . . ?
P1 C25 C30 C29 179.9(4) . . . . ?
C28 C29 C30 C25 -2.0(9) . . . . ?
C43 P2 C31 C32 172.9(5) . . . . ?
C37 P2 C31 C32 -78.9(5) . . . . ?
Cu P2 C31 C32 44.5(5) . . . . ?
C43 P2 C31 C36 -1.5(5) . . . . ?
C37 P2 C31 C36 106.6(5) . . . . ?
Cu P2 C31 C36 -129.9(4) . . . . ?
C36 C31 C32 C33 -0.2(9) . . . . ?
P2 C31 C32 C33 -174.8(5) . . . . ?
C31 C32 C33 C34 -0.4(10) . . . . ?
C32 C33 C34 C35 1.3(11) . . . . ?
C33 C34 C35 C36 -1.6(11) . . . . ?
C34 C35 C36 C31 1.0(10) . . . . ?
C32 C31 C36 C35 -0.1(8) . . . . ?
P2 C31 C36 C35 174.3(4) . . . . ?
C43 P2 C37 C38 110.3(6) . . . . ?
C31 P2 C37 C38 0.5(6) . . . . ?
Cu P2 C37 C38 -121.6(5) . . . . ?
C43 P2 C37 C42 -70.5(4) . . . . ?
C31 P2 C37 C42 179.7(4) . . . . ?
Cu P2 C37 C42 57.6(4) . . . . ?
C42 C37 C38 C39 1.8(10) . . . . ?
P2 C37 C38 C39 -179.0(6) . . . . ?
C37 C38 C39 C40 -2.4(13) . . . . ?
C38 C39 C40 C41 2.6(14) . . . . ?
C39 C40 C41 C42 -2.3(12) . . . . ?
C40 C41 C42 C37 1.8(10) . . . . ?
C38 C37 C42 C41 -1.6(9) . . . . ?
P2 C37 C42 C41 179.2(5) . . . . ?
C37 P2 C43 C44 -26.3(5) . . . . ?
C31 P2 C43 C44 82.5(5) . . . . ?
Cu P2 C43 C44 -152.4(4) . . . . ?
C37 P2 C43 C48 153.1(4) . . . . ?
C31 P2 C43 C48 -98.1(4) . . . . ?
Cu P2 C43 C48 27.0(5) . . . . ?
C48 C43 C44 C45 -1.7(8) . . . . ?
P2 C43 C44 C45 177.6(4) . . . . ?
C43 C44 C45 C46 -1.0(9) . . . . ?
C44 C45 C46 C47 2.8(9) . . . . ?
C45 C46 C47 C48 -1.7(9) . . . . ?
C46 C47 C48 C43 -1.0(9) . . . . ?
C44 C43 C48 C47 2.7(8) . . . . ?
P2 C43 C48 C47 -176.6(4) . . . . ?
