#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/16/4331690.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331690
loop_
_publ_author_name
'McCormick, Theresa'
'Jia, Wen-Li'
'Wang, Suning'
_publ_section_title
;
 Phosphorescent Cu(I) Complexes of
 2-(2‘-pyridylbenzimidazolyl)benzene:  Impact of Phosphine
 Ancillary Ligands on Electronic and Photophysical Properties of the Cu(I)
 Complexes
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              147
_journal_page_last               155
_journal_paper_doi               10.1021/ic051412h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C44.5 H38 B Cl Cu F4 N3 P2'
_chemical_formula_weight         862.52
_chemical_name_common            TM14/0.5CH2Cl2
_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                 109.314(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.919(4)
_cell_length_b                   15.664(3)
_cell_length_c                   17.884(4)
_cell_measurement_temperature    571(2)
_cell_volume                     4208.5(16)
_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      571(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23568
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .5
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0860P)²+8.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2377
_reflns_number_gt                4708
_reflns_number_total             9664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051412hsup2.cif
_cod_data_source_block           tm14d
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4208.6(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C44.50 H38 B1 Cl1 Cu1 F4 N3 P2'
_cod_database_code               4331690
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
Cu1 Cu 0.28269(5) 0.93038(5) 0.05647(4) 0.0557(2) Uani 1 1 d .
P1 P 0.23455(9) 0.92796(10) 0.16193(8) 0.0512(4) Uani 1 1 d .
P2 P 0.42597(9) 0.91826(9) 0.13446(8) 0.0472(4) Uani 1 1 d .
N1 N 0.2316(3) 0.8567(3) -0.0484(3) 0.0650(13) Uani 1 1 d .
N2 N 0.2299(3) 1.0237(3) -0.0222(3) 0.0634(13) Uani 1 1 d .
N3 N 0.1542(3) 1.0610(3) -0.1464(3) 0.0629(13) Uani 1 1 d .
C1 C 0.1112(4) 1.0578(4) -0.2322(3) 0.0685(17) Uani 1 1 d .
C2 C 0.1633(6) 1.0650(5) -0.2791(5) 0.097(3) Uani 1 1 d .
H2A H 0.2251 1.0668 -0.2577 0.117 Uiso 1 1 calc R
C3 C 0.1196(8) 1.0694(6) -0.3608(5) 0.117(3) Uani 1 1 d .
H3A H 0.1519 1.0776 -0.3950 0.141 Uiso 1 1 calc R
C4 C 0.0295(8) 1.0618(5) -0.3899(5) 0.104(3) Uani 1 1 d .
H4A H 0.0013 1.0662 -0.4444 0.125 Uiso 1 1 calc R
C5 C -0.0187(6) 1.0487(6) -0.3454(5) 0.100(3) Uani 1 1 d .
H5A H -0.0797 1.0398 -0.3679 0.120 Uiso 1 1 calc R
C6 C 0.0210(5) 1.0480(6) -0.2645(4) 0.098(3) Uani 1 1 d .
H6A H -0.0133 1.0409 -0.2318 0.118 Uiso 1 1 calc R
C8 C 0.2125(4) 1.1086(4) -0.0226(4) 0.0633(16) Uani 1 1 d .
C9 C 0.2340(4) 1.1673(4) 0.0384(4) 0.0660(17) Uani 1 1 d .
H9A H 0.2668 1.1525 0.0902 0.079 Uiso 1 1 calc R
C10 C 0.2035(5) 1.2496(5) 0.0174(4) 0.084(2) Uani 1 1 d .
H10A H 0.2155 1.2905 0.0572 0.101 Uiso 1 1 calc R
C11 C 0.1562(5) 1.2748(5) -0.0595(5) 0.091(2) Uani 1 1 d .
H11A H 0.1398 1.3317 -0.0704 0.109 Uiso 1 1 calc R
C12 C 0.1340(5) 1.2163(5) -0.1185(5) 0.082(2) Uani 1 1 d .
H12A H 0.1014 1.2321 -0.1701 0.098 Uiso 1 1 calc R
C13 C 0.1603(4) 1.1340(4) -0.1010(3) 0.0570(15) Uani 1 1 d .
C14 C 0.1930(3) 0.9935(3) -0.0962(3) 0.0466(12) Uani 1 1 d .
C15 C 0.1952(4) 0.9038(4) -0.1137(4) 0.0599(15) Uani 1 1 d .
C16 C 0.1595(4) 0.8659(4) -0.1855(3) 0.0624(16) Uani 1 1 d .
H16A H 0.1346 0.9003 -0.2297 0.075 Uiso 1 1 calc R
C17 C 0.1584(5) 0.7776(5) -0.1959(4) 0.079(2) Uani 1 1 d .
H17A H 0.1338 0.7529 -0.2456 0.095 Uiso 1 1 calc R
C18 C 0.1968(4) 0.7267(5) -0.1264(4) 0.0722(18) Uani 1 1 d .
H18A H 0.1976 0.6674 -0.1288 0.087 Uiso 1 1 calc R
C19 C 0.2323(4) 0.7698(4) -0.0562(4) 0.0648(16) Uani 1 1 d .
H19A H 0.2587 0.7377 -0.0107 0.078 Uiso 1 1 calc R
C20 C 0.4124(4) 0.8880(4) 0.2297(3) 0.0558(14) Uani 1 1 d .
H20A H 0.3968 0.8281 0.2284 0.067 Uiso 1 1 calc R
H20B H 0.4682 0.8965 0.2723 0.067 Uiso 1 1 calc R
C21 C 0.3394(4) 0.9420(4) 0.2451(3) 0.0585(15) Uani 1 1 d .
H21A H 0.3566 1.0017 0.2499 0.070 Uiso 1 1 calc R
H21B H 0.3313 0.9243 0.2942 0.070 Uiso 1 1 calc R
C22 C 0.1647(4) 1.0177(4) 0.1699(4) 0.0610(15) Uani 1 1 d .
C23 C 0.1811(5) 1.0669(5) 0.2369(5) 0.091(2) Uani 1 1 d .
H23A H 0.2284 1.0536 0.2823 0.109 Uiso 1 1 calc R
C24 C 0.1268(7) 1.1369(6) 0.2366(8) 0.129(4) Uani 1 1 d .
H24A H 0.1385 1.1707 0.2817 0.155 Uiso 1 1 calc R
C25 C 0.0578(7) 1.1556(6) 0.1715(9) 0.130(4) Uani 1 1 d .
H25A H 0.0215 1.2019 0.1723 0.156 Uiso 1 1 calc R
C26 C 0.0398(6) 1.1078(6) 0.1040(7) 0.113(3) Uani 1 1 d .
H26A H -0.0078 1.1216 0.0590 0.136 Uiso 1 1 calc R
C27 C 0.0938(5) 1.0385(5) 0.1041(5) 0.079(2) Uani 1 1 d .
H27A H 0.0818 1.0054 0.0586 0.095 Uiso 1 1 calc R
C28 C 0.1818(4) 0.8360(4) 0.1900(4) 0.0554(14) Uani 1 1 d .
C29 C 0.1552(5) 0.7690(5) 0.1378(5) 0.084(2) Uani 1 1 d .
H29A H 0.1663 0.7695 0.0900 0.101 Uiso 1 1 calc R
C30 C 0.1105(6) 0.6994(6) 0.1581(7) 0.116(3) Uani 1 1 d .
H30A H 0.0926 0.6536 0.1235 0.139 Uiso 1 1 calc R
C31 C 0.0934(6) 0.6987(6) 0.2282(7) 0.101(3) Uani 1 1 d .
H31A H 0.0627 0.6531 0.2403 0.121 Uiso 1 1 calc R
C32 C 0.1208(5) 0.7640(6) 0.2799(6) 0.094(2) Uani 1 1 d .
H32A H 0.1103 0.7629 0.3280 0.113 Uiso 1 1 calc R
C33 C 0.1645(5) 0.8322(5) 0.2607(4) 0.0752(19) Uani 1 1 d .
H33A H 0.1828 0.8771 0.2965 0.090 Uiso 1 1 calc R
C34 C 0.4991(4) 1.0120(3) 0.1575(3) 0.0524(14) Uani 1 1 d .
C35 C 0.4833(5) 1.0762(4) 0.1007(4) 0.0716(18) Uani 1 1 d .
H35A H 0.4359 1.0715 0.0536 0.086 Uiso 1 1 calc R
C36 C 0.5378(6) 1.1463(5) 0.1145(5) 0.093(2) Uani 1 1 d .
H36A H 0.5270 1.1884 0.0758 0.111 Uiso 1 1 calc R
C37 C 0.6069(5) 1.1564(5) 0.1825(5) 0.085(2) Uani 1 1 d .
H37A H 0.6431 1.2045 0.1902 0.102 Uiso 1 1 calc R
C38 C 0.6230(5) 1.0939(5) 0.2407(5) 0.086(2) Uani 1 1 d .
H38A H 0.6695 1.1005 0.2882 0.103 Uiso 1 1 calc R
C39 C 0.5693(4) 1.0212(4) 0.2280(4) 0.0693(17) Uani 1 1 d .
H39A H 0.5806 0.9790 0.2667 0.083 Uiso 1 1 calc R
C40 C 0.4947(4) 0.8319(4) 0.1164(3) 0.0493(13) Uani 1 1 d .
C41 C 0.4585(4) 0.7499(4) 0.1053(4) 0.0636(16) Uani 1 1 d .
H41A H 0.4025 0.7404 0.1092 0.076 Uiso 1 1 calc R
C42 C 0.5052(5) 0.6831(4) 0.0884(4) 0.078(2) Uani 1 1 d .
H42A H 0.4808 0.6286 0.0816 0.094 Uiso 1 1 calc R
C43 C 0.5872(6) 0.6960(5) 0.0817(4) 0.088(2) Uani 1 1 d .
H43A H 0.6186 0.6503 0.0708 0.106 Uiso 1 1 calc R
C44 C 0.6231(5) 0.7765(5) 0.0909(4) 0.0748(19) Uani 1 1 d .
H44A H 0.6784 0.7853 0.0850 0.090 Uiso 1 1 calc R
C45 C 0.5776(4) 0.8455(4) 0.1092(3) 0.0592(15) Uani 1 1 d .
H45A H 0.6027 0.8997 0.1164 0.071 Uiso 1 1 calc R
F1 F 0.3084(9) 0.4757(12) 0.0001(7) 0.325(8) Uani 1 1 d .
F1A F 0.2043(15) 0.5904(14) 0.0342(12) 0.231(8) Uiso 0.50 1 d P
F2 F 0.3037(9) 0.5887(6) 0.0351(8) 0.134(5) Uani 0.50 1 d P
F3 F 0.1896(5) 0.5196(5) -0.0609(4) 0.189(3) Uani 1 1 d .
F3A F 0.236(2) 0.4747(17) 0.0674(16) 0.212(18) Uani 0.50 1 d P
F4 F 0.2245(19) 0.4695(17) 0.0674(19) 0.162(11) Uiso 0.50 1 d P
C46 C -0.006(3) 0.463(2) 0.014(3) 0.192(15) Uiso 0.50 1 d P
Cl1 Cl 0.0057(7) 0.5033(8) 0.0708(7) 0.279(7) Uani 0.50 1 d P
Cl2 Cl 0.0104(5) 0.3630(5) 0.0487(4) 0.174(3) Uani 0.50 1 d P
B1 B 0.2516(10) 0.5318(17) 0.0161(10) 0.167(8) Uani 1 1 d .
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Cu1 N1 80.1(2) . .
N2 Cu1 P2 126.69(15) . .
N1 Cu1 P2 120.98(14) . .
N2 Cu1 P1 114.71(15) . .
N1 Cu1 P1 126.32(14) . .
P2 Cu1 P1 92.02(6) . .
C28 P1 C22 103.9(3) . .
C28 P1 C21 104.4(3) . .
C22 P1 C21 104.9(3) . .
C28 P1 Cu1 124.0(2) . .
C22 P1 Cu1 115.8(2) . .
C21 P1 Cu1 101.80(18) . .
C34 P2 C40 105.0(3) . .
C34 P2 C20 104.9(3) . .
C40 P2 C20 103.4(3) . .
C34 P2 Cu1 120.61(18) . .
C40 P2 Cu1 119.58(18) . .
C20 P2 Cu1 100.91(18) . .
C15 N1 C19 118.4(5) . .
C15 N1 Cu1 113.5(4) . .
C19 N1 Cu1 128.1(4) . .
C14 N2 C8 108.5(5) . .
C14 N2 Cu1 112.3(4) . .
C8 N2 Cu1 138.8(4) . .
C13 N3 C14 108.6(5) . .
C13 N3 C1 124.1(5) . .
C14 N3 C1 127.2(5) . .
C2 C1 C6 121.0(7) . .
C2 C1 N3 118.3(6) . .
C6 C1 N3 120.7(6) . .
C1 C2 C3 116.9(8) . .
C4 C3 C2 119.7(8) . .
C5 C4 C3 122.9(8) . .
C4 C5 C6 119.3(8) . .
C1 C6 C5 119.8(8) . .
N2 C8 C9 130.6(6) . .
N2 C8 C13 109.2(5) . .
C9 C8 C13 120.1(6) . .
C8 C9 C10 115.6(6) . .
C9 C10 C11 124.1(7) . .
C12 C11 C10 119.7(7) . .
C11 C12 C13 118.8(7) . .
C12 C13 N3 133.7(6) . .
C12 C13 C8 121.6(6) . .
N3 C13 C8 104.5(5) . .
N2 C14 N3 108.9(5) . .
N2 C14 C15 121.5(5) . .
N3 C14 C15 129.6(5) . .
N1 C15 C16 120.5(6) . .
N1 C15 C14 112.5(5) . .
C16 C15 C14 126.8(6) . .
C15 C16 C17 122.8(6) . .
C16 C17 C18 117.0(6) . .
C19 C18 C17 116.7(6) . .
N1 C19 C18 124.5(6) . .
C21 C20 P2 110.5(4) . .
C20 C21 P1 109.0(4) . .
C27 C22 C23 118.6(6) . .
C27 C22 P1 117.8(5) . .
C23 C22 P1 123.7(5) . .
C22 C23 C24 119.9(8) . .
C25 C24 C23 120.2(10) . .
C24 C25 C26 121.2(9) . .
C25 C26 C27 118.7(9) . .
C22 C27 C26 121.4(8) . .
C29 C28 C33 118.6(6) . .
C29 C28 P1 118.9(5) . .
C33 C28 P1 122.4(5) . .
C28 C29 C30 118.9(8) . .
C31 C30 C29 120.8(8) . .
C32 C31 C30 120.2(8) . .
C31 C32 C33 119.5(8) . .
C32 C33 C28 122.0(7) . .
C39 C34 C35 119.0(6) . .
C39 C34 P2 123.2(5) . .
C35 C34 P2 117.8(5) . .
C36 C35 C34 119.8(7) . .
C37 C36 C35 122.3(7) . .
C36 C37 C38 119.0(7) . .
C37 C38 C39 120.1(7) . .
C34 C39 C38 119.9(7) . .
C45 C40 C41 119.3(5) . .
C45 C40 P2 123.0(4) . .
C41 C40 P2 117.6(4) . .
C42 C41 C40 120.4(6) . .
C43 C42 C41 120.6(7) . .
C42 C43 C44 119.9(7) . .
C43 C44 C45 120.7(6) . .
C40 C45 C44 119.1(6) . .
B1 F1A F2 47.6(14) . .
B1 F2 F1A 53.6(13) . .
Cl1 C46 C46 81(4) . 3_565
Cl1 C46 Cl1 127(3) . 3_565
C46 C46 Cl1 45(3) 3_565 3_565
Cl1 C46 Cl2 103(3) . .
C46 C46 Cl2 162(5) 3_565 .
Cl1 C46 Cl2 127(3) 3_565 .
C46 Cl1 C46 53(3) . 3_565
C46 Cl1 Cl2 46(2) . .
C46 Cl1 Cl2 98.4(18) 3_565 .
C46 Cl2 Cl1 30.1(15) . .
F2 B1 F1A 79(2) . .
F2 B1 F1 95.5(13) . .
F1A B1 F1 174(3) . .
F2 B1 F3A 125(2) . .
F1A B1 F3A 92(2) . .
F1 B1 F3A 90(2) . .
F2 B1 F3 125.2(15) . .
F1A B1 F3 93.6(12) . .
F1 B1 F3 90.4(16) . .
F3A B1 F3 110(2) . .
F2 B1 F4 129(2) . .
F1A B1 F4 89.9(16) . .
F1 B1 F4 93.1(18) . .
F3A B1 F4 6(2) . .
F3 B1 F4 105(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.009(5) .
Cu1 N1 2.123(5) .
Cu1 P2 2.2538(16) .
Cu1 P1 2.2586(16) .
P1 C28 1.820(6) .
P1 C22 1.826(6) .
P1 C21 1.845(5) .
P2 C34 1.834(6) .
P2 C40 1.834(6) .
P2 C20 1.847(5) .
N1 C15 1.340(7) .
N1 C19 1.369(8) .
N2 C14 1.345(7) .
N2 C8 1.358(8) .
N3 C13 1.388(7) .
N3 C14 1.393(7) .
N3 C1 1.459(8) .
C1 C2 1.366(9) .
C1 C6 1.368(9) .
C2 C3 1.396(11) .
C3 C4 1.360(13) .
C4 C5 1.292(12) .
C5 C6 1.374(10) .
C8 C9 1.380(8) .
C8 C13 1.431(8) .
C9 C10 1.386(9) .
C10 C11 1.388(10) .
C11 C12 1.354(10) .
C12 C13 1.359(9) .
C14 C15 1.441(8) .
C15 C16 1.357(8) .
C16 C17 1.395(9) .
C17 C18 1.431(9) .
C18 C19 1.373(8) .
C20 C21 1.534(8) .
C22 C27 1.374(9) .
C22 C23 1.376(9) .
C23 C24 1.396(11) .
C24 C25 1.343(14) .
C25 C26 1.368(14) .
C26 C27 1.385(11) .
C28 C29 1.375(9) .
C28 C33 1.382(9) .
C29 C30 1.413(11) .
C30 C31 1.369(12) .
C31 C32 1.350(12) .
C32 C33 1.379(10) .
C34 C39 1.388(8) .
C34 C35 1.392(8) .
C35 C36 1.371(9) .
C36 C37 1.352(11) .
C37 C38 1.390(10) .
C38 C39 1.396(9) .
C40 C45 1.384(8) .
C40 C41 1.394(8) .
C41 C42 1.373(9) .
C42 C43 1.365(10) .
C43 C44 1.372(10) .
C44 C45 1.399(9) .
F1 B1 1.36(2) .
F1A B1 1.30(3) .
F1A F2 1.58(2) .
F2 B1 1.19(2) .
F3 B1 1.417(19) .
F3A B1 1.37(3) .
F4 B1 1.50(3) .
C46 Cl1 1.15(4) .
C46 C46 1.31(8) 3_565
C46 Cl1 1.61(4) 3_565
C46 Cl2 1.67(4) .
Cl1 C46 1.61(4) 3_565
Cl1 Cl2 2.238(17) .
