#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:55:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179312 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/09/4320960.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_4320960
loop_
_publ_author_name
'H. V. Rasika Dias'
'Hui-Ling Lu'
_publ_section_title
;
 Direct Synthesis of a Bis(pyrazolyl)boratocopper(I) Complex: Synthesis
 and Characterization of [H2B(3,5-(CF3)2Pz)2]Cu(PPh3)2 Displaying an
 Unusual Coordination Mode for a Poly(pyrazolyl)borate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2246
_journal_page_last               2248
_journal_paper_doi               10.1021/ic991385t
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C49 H41 B Cu F12 N4 P2'
_chemical_formula_weight         1050.15
_chemical_name_common            '[(CF3)2Bp]Cu(PPh3)2.0.5(hexane)'
_chemical_name_systematic
; 

 ? 

;
_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                80.288(8)
_cell_angle_beta                 82.151(9)
_cell_angle_gamma                75.677(8)
_cell_formula_units_Z            2
_cell_length_a                   13.4865(19)
_cell_length_b                   13.6724(12)
_cell_length_c                   13.9087(14)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      4.65
_cell_volume                     2437.2(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7326
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        12.49
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8709
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelpipeds
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         6352
_refine_ls_number_restraints     558
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0398P)²+1.4505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                5501
_reflns_number_total             6352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991385t.cif
_cod_data_source_block           rd134
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320960
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.28762(2) 0.71460(2) 0.31870(2) 0.02928(11) Uani 1 1 d . . .
P1 P 0.30961(5) 0.85129(5) 0.37880(5) 0.02877(17) Uani 1 1 d . . .
P2 P 0.36549(5) 0.63533(5) 0.19094(5) 0.03044(17) Uani 1 1 d . . .
B B 0.0677(2) 0.7525(2) 0.3133(2) 0.0331(7) Uani 1 1 d . . .
H2 H 0.008(2) 0.818(2) 0.3276(19) 0.040(7) Uiso 1 1 d . . .
H1 H 0.1439(18) 0.7758(17) 0.2817(16) 0.025(6) Uiso 1 1 d . . .
N11 N 0.09485(16) 0.68020(15) 0.40971(15) 0.0295(5) Uani 1 1 d U . .
N12 N 0.19515(16) 0.64617(15) 0.42518(15) 0.0299(5) Uani 1 1 d U . .
N21 N 0.03440(16) 0.69135(16) 0.24355(15) 0.0308(5) Uani 1 1 d U . .
N22 N 0.07518(17) 0.59098(16) 0.24463(15) 0.0338(5) Uani 1 1 d U . .
C13 C 0.1975(2) 0.5899(2) 0.51380(19) 0.0371(7) Uani 1 1 d U A .
C14 C 0.0991(2) 0.5864(2) 0.5564(2) 0.0447(7) Uani 1 1 d U . .
H14 H 0.0796 0.5514 0.6184 0.054 Uiso 1 1 calc R . .
C15 C 0.0365(2) 0.6448(2) 0.48838(19) 0.0384(7) Uani 1 1 d U . .
C16 C 0.2971(3) 0.5442(2) 0.5553(2) 0.0517(8) Uani 1 1 d DU . .
C17 C -0.0778(2) 0.6725(3) 0.4954(2) 0.0503(8) Uani 1 1 d U . .
C23 C 0.0324(2) 0.5630(2) 0.17579(19) 0.0363(6) Uani 1 1 d U B .
C24 C -0.0355(2) 0.6440(2) 0.1292(2) 0.0458(8) Uani 1 1 d U . .
H24 H -0.0752 0.6438 0.0778 0.055 Uiso 1 1 calc R . .
C25 C -0.0325(2) 0.7250(2) 0.1743(2) 0.0387(7) Uani 1 1 d U . .
C26 C 0.0585(2) 0.4551(2) 0.1590(2) 0.0462(8) Uani 1 1 d DU . .
C27 C -0.0912(3) 0.8324(3) 0.1556(3) 0.0580(9) Uani 1 1 d U . .
C31 C 0.2577(2) 0.96981(19) 0.30180(19) 0.0321(6) Uani 1 1 d U . .
C32 C 0.2527(3) 0.9665(2) 0.2041(2) 0.0518(8) Uani 1 1 d U . .
H32 H 0.2792 0.9039 0.1785 0.062 Uiso 1 1 calc R . .
C33 C 0.2098(3) 1.0525(3) 0.1429(2) 0.0681(11) Uani 1 1 d U . .
H33 H 0.2055 1.0486 0.0761 0.082 Uiso 1 1 calc R . .
C34 C 0.1732(3) 1.1442(2) 0.1787(2) 0.0576(9) Uani 1 1 d U . .
H34 H 0.1440 1.2037 0.1366 0.069 Uiso 1 1 calc R . .
C35 C 0.1791(2) 1.1491(2) 0.2748(2) 0.0511(8) Uani 1 1 d U . .
H35 H 0.1546 1.2124 0.2993 0.061 Uiso 1 1 calc R . .
C36 C 0.2201(2) 1.0630(2) 0.3365(2) 0.0418(7) Uani 1 1 d U . .
H36 H 0.2228 1.0673 0.4035 0.050 Uiso 1 1 calc R . .
C41 C 0.2344(2) 0.86717(19) 0.49738(18) 0.0305(6) Uani 1 1 d U . .
C42 C 0.1286(2) 0.8828(2) 0.5004(2) 0.0410(7) Uani 1 1 d U . .
H42 H 0.0981 0.8876 0.4416 0.049 Uiso 1 1 calc R . .
C43 C 0.0670(2) 0.8916(2) 0.5876(2) 0.0506(8) Uani 1 1 d U . .
H43 H -0.0055 0.9028 0.5886 0.061 Uiso 1 1 calc R . .
C44 C 0.1105(3) 0.8843(3) 0.6729(2) 0.0607(9) Uani 1 1 d U . .
H44 H 0.0680 0.8915 0.7328 0.073 Uiso 1 1 calc R . .
C45 C 0.2156(3) 0.8664(3) 0.6716(2) 0.0672(10) Uani 1 1 d U . .
H45 H 0.2458 0.8599 0.7309 0.081 Uiso 1 1 calc R . .
C46 C 0.2774(2) 0.8580(3) 0.5837(2) 0.0500(8) Uani 1 1 d U . .
H46 H 0.3500 0.8458 0.5831 0.060 Uiso 1 1 calc R . .
C51 C 0.4385(2) 0.8596(2) 0.39725(18) 0.0335(6) Uani 1 1 d U . .
C52 C 0.4723(3) 0.9484(3) 0.3720(3) 0.0614(9) Uani 1 1 d U . .
H52 H 0.4274 1.0089 0.3448 0.074 Uiso 1 1 calc R . .
C53 C 0.5719(3) 0.9501(3) 0.3859(3) 0.0851(13) Uani 1 1 d U . .
H53 H 0.5940 1.0121 0.3690 0.102 Uiso 1 1 calc R . .
C54 C 0.6377(3) 0.8652(3) 0.4230(3) 0.0667(10) Uani 1 1 d U . .
H54 H 0.7060 0.8671 0.4308 0.080 Uiso 1 1 calc R . .
C55 C 0.6055(3) 0.7762(3) 0.4495(3) 0.0615(10) Uani 1 1 d U . .
H55 H 0.6512 0.7164 0.4770 0.074 Uiso 1 1 calc R . .
C56 C 0.5062(2) 0.7729(2) 0.4362(2) 0.0491(8) Uani 1 1 d U . .
H56A H 0.4846 0.7107 0.4540 0.059 Uiso 1 1 calc R . .
C61 C 0.4835(2) 0.6718(2) 0.1337(2) 0.0354(6) Uani 1 1 d U . .
C62 C 0.5466(2) 0.6950(3) 0.1933(2) 0.0525(8) Uani 1 1 d U . .
H62 H 0.5264 0.6935 0.2616 0.063 Uiso 1 1 calc R . .
C63 C 0.6388(3) 0.7204(3) 0.1543(3) 0.0686(10) Uani 1 1 d U . .
H63 H 0.6818 0.7356 0.1957 0.082 Uiso 1 1 calc R . .
C64 C 0.6677(3) 0.7233(3) 0.0551(3) 0.0605(9) Uani 1 1 d U . .
H64 H 0.7306 0.7411 0.0283 0.073 Uiso 1 1 calc R . .
C65 C 0.6066(2) 0.7009(2) -0.0049(2) 0.0509(8) Uani 1 1 d U . .
H65 H 0.6273 0.7031 -0.0732 0.061 Uiso 1 1 calc R . .
C66 C 0.5146(2) 0.6752(2) 0.0337(2) 0.0403(7) Uani 1 1 d U . .
H66 H 0.4724 0.6597 -0.0084 0.048 Uiso 1 1 calc R . .
C71 C 0.4053(2) 0.49713(19) 0.22450(18) 0.0322(6) Uani 1 1 d U . .
C72 C 0.5054(2) 0.4419(2) 0.2054(2) 0.0428(7) Uani 1 1 d U . .
H72 H 0.5569 0.4761 0.1735 0.051 Uiso 1 1 calc R . .
C73 C 0.5304(2) 0.3376(2) 0.2325(2) 0.0532(8) Uani 1 1 d U . .
H73 H 0.5991 0.3004 0.2192 0.064 Uiso 1 1 calc R . .
C74 C 0.4570(3) 0.2872(2) 0.2783(2) 0.0516(8) Uani 1 1 d U . .
H74 H 0.4747 0.2154 0.2968 0.062 Uiso 1 1 calc R . .
C75 C 0.3577(2) 0.3411(2) 0.2974(2) 0.0495(8) Uani 1 1 d U . .
H75 H 0.3066 0.3061 0.3283 0.059 Uiso 1 1 calc R . .
C76 C 0.3317(2) 0.4455(2) 0.2721(2) 0.0425(7) Uani 1 1 d U . .
H76 H 0.2633 0.4823 0.2873 0.051 Uiso 1 1 calc R . .
C81 C 0.2900(2) 0.6507(2) 0.08727(18) 0.0344(6) Uani 1 1 d U . .
C82 C 0.2982(2) 0.5728(2) 0.0323(2) 0.0439(7) Uani 1 1 d U . .
H82 H 0.3415 0.5078 0.0501 0.053 Uiso 1 1 calc R . .
C83 C 0.2434(3) 0.5895(3) -0.0484(2) 0.0527(8) Uani 1 1 d U . .
H83 H 0.2489 0.5354 -0.0851 0.063 Uiso 1 1 calc R . .
C84 C 0.1814(3) 0.6827(3) -0.0760(2) 0.0567(9) Uani 1 1 d U . .
H84 H 0.1453 0.6937 -0.1323 0.068 Uiso 1 1 calc R . .
C85 C 0.1718(3) 0.7605(3) -0.0216(2) 0.0599(9) Uani 1 1 d U . .
H85 H 0.1284 0.8253 -0.0402 0.072 Uiso 1 1 calc R . .
C86 C 0.2250(2) 0.7444(2) 0.0600(2) 0.0473(8) Uani 1 1 d U . .
H86 H 0.2170 0.7981 0.0977 0.057 Uiso 1 1 calc R . .
F16A F 0.3347(7) 0.6080(3) 0.5876(8) 0.109(4) Uani 0.710(14) 1 d PDU A 1
F16B F 0.3694(4) 0.5004(8) 0.4903(3) 0.097(3) Uani 0.710(14) 1 d PDU A 1
F16C F 0.2893(4) 0.4702(6) 0.6272(5) 0.092(2) Uani 0.710(14) 1 d PDU A 1
F16F F 0.3257(13) 0.4510(7) 0.553(2) 0.126(10) Uani 0.290(14) 1 d PDU A 2
F16E F 0.3693(8) 0.5883(15) 0.5180(16) 0.108(9) Uani 0.290(14) 1 d PDU A 2
F16D F 0.2882(9) 0.557(2) 0.6502(8) 0.123(9) Uani 0.290(14) 1 d PDU A 2
F17A F -0.11701(15) 0.61569(19) 0.57152(14) 0.0808(7) Uani 1 1 d U . .
F17B F -0.11630(14) 0.77021(16) 0.50778(16) 0.0733(6) Uani 1 1 d U . .
F17C F -0.11602(12) 0.65979(15) 0.41576(13) 0.0560(5) Uani 1 1 d U . .
F26A F 0.0028(7) 0.3969(4) 0.2130(6) 0.079(3) Uani 0.557(13) 1 d PDU B 1
F26B F 0.1555(4) 0.4035(3) 0.1798(8) 0.075(3) Uani 0.557(13) 1 d PDU B 1
F26C F 0.0573(9) 0.4407(4) 0.0699(4) 0.088(3) Uani 0.557(13) 1 d PDU B 1
F26F F -0.0272(5) 0.4310(6) 0.1408(15) 0.119(5) Uani 0.443(13) 1 d PDU B 2
F26E F 0.1205(11) 0.4404(7) 0.0841(9) 0.118(6) Uani 0.443(13) 1 d PDU B 2
F26D F 0.0877(14) 0.3949(4) 0.2343(6) 0.105(6) Uani 0.443(13) 1 d PDU B 2
F27A F -0.1400(2) 0.84536(16) 0.07544(18) 0.1015(9) Uani 1 1 d U . .
F27B F -0.16230(16) 0.86137(16) 0.22778(18) 0.0828(7) Uani 1 1 d U . .
F27C F -0.03079(18) 0.89867(14) 0.13932(15) 0.0756(6) Uani 1 1 d U . .
C1 C 0.4590(4) 0.9795(3) -0.0105(3) 0.0861(13) Uani 1 1 d U . .
H1A H 0.3930 1.0247 0.0109 0.103 Uiso 1 1 calc R . .
H1B H 0.4630 0.9123 0.0306 0.103 Uiso 1 1 calc R . .
C2 C 0.4550(5) 0.9658(4) -0.1122(3) 0.1111(17) Uani 1 1 d U . .
H2A H 0.5200 0.9194 -0.1337 0.133 Uiso 1 1 calc R . .
H2B H 0.4514 1.0326 -0.1539 0.133 Uiso 1 1 calc R . .
C3 C 0.3681(4) 0.9246(4) -0.1298(4) 0.1141(18) Uani 1 1 d U . .
H3A H 0.3713 0.9201 -0.1998 0.171 Uiso 1 1 calc R . .
H3B H 0.3029 0.9700 -0.1093 0.171 Uiso 1 1 calc R . .
H3C H 0.3727 0.8566 -0.0921 0.171 Uiso 1 1 calc R . .
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'
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
N12 Cu P2 120.13(6) . . ?
N12 Cu P1 105.83(6) . . ?
P2 Cu P1 132.91(3) . . ?
C31 P1 C51 104.99(12) . . ?
C31 P1 C41 102.93(12) . . ?
C51 P1 C41 104.79(12) . . ?
C31 P1 Cu 111.09(8) . . ?
C51 P1 Cu 119.85(9) . . ?
C41 P1 Cu 111.65(8) . . ?
C61 P2 C71 103.89(12) . . ?
C61 P2 C81 103.17(12) . . ?
C71 P2 C81 103.96(12) . . ?
C61 P2 Cu 115.29(9) . . ?
C71 P2 Cu 112.47(8) . . ?
C81 P2 Cu 116.58(9) . . ?
N11 B N21 108.4(2) . . ?
C15 N11 N12 109.2(2) . . ?
C15 N11 B 132.7(2) . . ?
N12 N11 B 118.1(2) . . ?
C13 N12 N11 106.3(2) . . ?
C13 N12 Cu 141.25(18) . . ?
N11 N12 Cu 111.43(15) . . ?
N22 N21 C25 110.0(2) . . ?
N22 N21 B 120.9(2) . . ?
C25 N21 B 129.1(2) . . ?
C23 N22 N21 105.7(2) . . ?
N12 C13 C14 111.2(2) . . ?
N12 C13 C16 120.1(3) . . ?
C14 C13 C16 128.6(3) . . ?
C15 C14 C13 104.0(2) . . ?
N11 C15 C14 109.3(2) . . ?
N11 C15 C17 122.1(3) . . ?
C14 C15 C17 128.5(3) . . ?
F16F C16 F16E 110.3(8) . . ?
F16F C16 F16A 133.2(6) . . ?
F16E C16 F16A 49.2(9) . . ?
F16F C16 F16C 52.2(12) . . ?
F16E C16 F16C 134.0(5) . . ?
F16A C16 F16C 107.5(4) . . ?
F16F C16 F16B 55.1(11) . . ?
F16E C16 F16B 60.8(10) . . ?
F16A C16 F16B 106.3(4) . . ?
F16C C16 F16B 104.3(4) . . ?
F16F C16 F16D 106.1(8) . . ?
F16E C16 F16D 102.5(8) . . ?
F16A C16 F16D 55.8(9) . . ?
F16C C16 F16D 57.2(11) . . ?
F16B C16 F16D 137.4(6) . . ?
F16F C16 C13 113.0(5) . . ?
F16E C16 C13 114.2(5) . . ?
F16A C16 C13 113.8(3) . . ?
F16C C16 C13 111.7(3) . . ?
F16B C16 C13 112.7(3) . . ?
F16D C16 C13 109.9(5) . . ?
F17A C17 F17C 107.0(3) . . ?
F17A C17 F17B 107.2(3) . . ?
F17C C17 F17B 105.9(3) . . ?
F17A C17 C15 110.6(3) . . ?
F17C C17 C15 113.4(2) . . ?
F17B C17 C15 112.3(3) . . ?
N22 C23 C24 111.9(2) . . ?
N22 C23 C26 120.0(2) . . ?
C24 C23 C26 128.0(2) . . ?
C25 C24 C23 104.0(2) . . ?
N21 C25 C24 108.4(2) . . ?
N21 C25 C27 123.1(2) . . ?
C24 C25 C27 128.4(3) . . ?
F26E C26 F26D 112.8(6) . . ?
F26E C26 F26C 41.4(5) . . ?
F26D C26 F26C 132.1(5) . . ?
F26E C26 F26A 130.8(5) . . ?
F26D C26 F26A 56.5(5) . . ?
F26C C26 F26A 105.7(4) . . ?
F26E C26 F26F 105.3(6) . . ?
F26D C26 F26F 105.3(6) . . ?
F26C C26 F26F 65.1(5) . . ?
F26A C26 F26F 49.9(5) . . ?
F26E C26 F26B 66.5(6) . . ?
F26D C26 F26B 50.3(6) . . ?
F26C C26 F26B 102.7(4) . . ?
F26A C26 F26B 101.5(4) . . ?
F26F C26 F26B 136.6(4) . . ?
F26E C26 C23 112.2(4) . . ?
F26D C26 C23 112.1(3) . . ?
F26C C26 C23 115.5(4) . . ?
F26A C26 C23 115.9(3) . . ?
F26F C26 C23 108.5(4) . . ?
F26B C26 C23 113.9(3) . . ?
F27B C27 F27C 106.6(3) . . ?
F27B C27 F27A 106.8(3) . . ?
F27C C27 F27A 106.8(3) . . ?
F27B C27 C25 114.3(3) . . ?
F27C C27 C25 112.6(3) . . ?
F27A C27 C25 109.3(3) . . ?
C32 C31 C36 118.0(3) . . ?
C32 C31 P1 118.2(2) . . ?
C36 C31 P1 123.8(2) . . ?
C31 C32 C33 121.0(3) . . ?
C34 C33 C32 120.0(3) . . ?
C35 C34 C33 119.6(3) . . ?
C34 C35 C36 120.5(3) . . ?
C35 C36 C31 120.7(3) . . ?
C46 C41 C42 118.7(2) . . ?
C46 C41 P1 123.8(2) . . ?
C42 C41 P1 117.37(19) . . ?
C43 C42 C41 120.9(3) . . ?
C44 C43 C42 119.9(3) . . ?
C43 C44 C45 120.1(3) . . ?
C44 C45 C46 119.9(3) . . ?
C41 C46 C45 120.5(3) . . ?
C52 C51 C56 118.3(3) . . ?
C52 C51 P1 122.6(2) . . ?
C56 C51 P1 119.1(2) . . ?
C51 C52 C53 120.3(3) . . ?
C54 C53 C52 121.1(4) . . ?
C53 C54 C55 119.7(3) . . ?
C54 C55 C56 120.1(3) . . ?
C51 C56 C55 120.6(3) . . ?
C62 C61 C66 118.4(3) . . ?
C62 C61 P2 118.2(2) . . ?
C66 C61 P2 123.4(2) . . ?
C61 C62 C63 120.8(3) . . ?
C64 C63 C62 119.6(3) . . ?
C65 C64 C63 120.6(3) . . ?
C64 C65 C66 120.1(3) . . ?
C65 C66 C61 120.5(3) . . ?
C72 C71 C76 118.7(3) . . ?
C72 C71 P2 123.1(2) . . ?
C76 C71 P2 118.1(2) . . ?
C73 C72 C71 120.2(3) . . ?
C74 C73 C72 120.6(3) . . ?
C73 C74 C75 119.6(3) . . ?
C74 C75 C76 120.6(3) . . ?
C75 C76 C71 120.2(3) . . ?
C82 C81 C86 118.4(3) . . ?
C82 C81 P2 122.3(2) . . ?
C86 C81 P2 119.3(2) . . ?
C83 C82 C81 120.3(3) . . ?
C84 C83 C82 120.9(3) . . ?
C83 C84 C85 119.6(3) . . ?
C84 C85 C86 120.1(3) . . ?
C85 C86 C81 120.7(3) . . ?
C1 C1 C2 118.1(5) 2_675 . ?
C1 C2 C3 115.8(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 N12 2.057(2) . ?
Cu P2 2.2388(7) . ?
Cu P1 2.2690(7) . ?
P1 C31 1.822(3) . ?
P1 C51 1.825(3) . ?
P1 C41 1.831(3) . ?
P2 C61 1.824(3) . ?
P2 C71 1.829(3) . ?
P2 C81 1.831(3) . ?
B N11 1.555(4) . ?
B N21 1.556(4) . ?
N11 C15 1.351(3) . ?
N11 N12 1.352(3) . ?
N12 C13 1.338(3) . ?
N21 N22 1.345(3) . ?
N21 C25 1.355(3) . ?
N22 C23 1.334(3) . ?
C13 C14 1.386(4) . ?
C13 C16 1.485(4) . ?
C14 C15 1.369(4) . ?
C15 C17 1.487(4) . ?
C16 F16F 1.241(8) . ?
C16 F16E 1.276(8) . ?
C16 F16A 1.278(5) . ?
C16 F16C 1.311(5) . ?
C16 F16B 1.333(5) . ?
C16 F16D 1.344(8) . ?
C17 F17A 1.333(4) . ?
C17 F17C 1.338(3) . ?
C17 F17B 1.339(4) . ?
C23 C24 1.380(4) . ?
C23 C26 1.480(4) . ?
C24 C25 1.373(4) . ?
C25 C27 1.484(4) . ?
C26 F26E 1.254(7) . ?
C26 F26D 1.262(5) . ?
C26 F26C 1.290(5) . ?
C26 F26A 1.304(5) . ?
C26 F26F 1.344(6) . ?
C26 F26B 1.368(5) . ?
C27 F27B 1.329(4) . ?
C27 F27C 1.335(4) . ?
C27 F27A 1.336(4) . ?
C31 C32 1.379(4) . ?
C31 C36 1.390(4) . ?
C32 C33 1.379(4) . ?
C33 C34 1.378(5) . ?
C34 C35 1.364(4) . ?
C35 C36 1.377(4) . ?
C41 C46 1.377(4) . ?
C41 C42 1.386(4) . ?
C42 C43 1.379(4) . ?
C43 C44 1.372(5) . ?
C44 C45 1.375(5) . ?
C45 C46 1.387(4) . ?
C51 C52 1.375(4) . ?
C51 C56 1.384(4) . ?
C52 C53 1.389(5) . ?
C53 C54 1.347(6) . ?
C54 C55 1.368(5) . ?
C55 C56 1.389(4) . ?
C61 C62 1.389(4) . ?
C61 C66 1.393(4) . ?
C62 C63 1.389(4) . ?
C63 C64 1.378(5) . ?
C64 C65 1.367(5) . ?
C65 C66 1.388(4) . ?
C71 C72 1.389(4) . ?
C71 C76 1.389(4) . ?
C72 C73 1.380(4) . ?
C73 C74 1.370(4) . ?
C74 C75 1.374(4) . ?
C75 C76 1.379(4) . ?
C81 C82 1.387(4) . ?
C81 C86 1.388(4) . ?
C82 C83 1.384(4) . ?
C83 C84 1.365(5) . ?
C84 C85 1.377(5) . ?
C85 C86 1.383(4) . ?
C1 C1 1.441(8) 2_675 ?
C1 C2 1.467(6) . ?
C2 C3 1.484(7) . ?
