#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:07:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179827 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/23/7012351.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_7012351
loop_
_publ_author_name
'Boitrel, Bernard'
'Breede, Matthis'
'Brothers, Penelope J.'
'Hodgson, Michael'
'Michaudet, Lydie'
'Rickard, Clifton E. F.'
'Al Salim, Najeh'
_publ_section_title
;
 Bismuth porphyrin complexes: syntheses and structural studies
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1803
_journal_paper_doi               10.1039/b210318d
_journal_year                    2003
_chemical_formula_moiety         'C44 H24 Bi Cl5 N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H28 Bi Cl9 N4'
_chemical_formula_weight         1164.75
_chemical_name_systematic
; 
Chloro(tetra-p-chlorophenylphorphyrin)bismuth(III) 
Bis(dichloromethane solvate) 
;
_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                107.4020(10)
_cell_angle_beta                 95.4200(10)
_cell_angle_gamma                111.6610(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6069(3)
_cell_length_b                   14.7244(4)
_cell_length_c                   15.3454(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2652.88(11)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'Siemens SAINT  (Siemens, 1995)'
_computing_molecular_graphics    'Siemens SHELXTL (Siemens, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 Sheldrick, (1997)'
_computing_structure_solution    'SHELXS Sheldrick, (1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       'Area detector 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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23176
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        '< 2'
_exptl_absorpt_coefficient_mu    3.809
_exptl_absorpt_correction_T_max  0.6578
_exptl_absorpt_correction_T_min  0.2850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.869
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0364P)²+1.3985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                8648
_reflns_number_total             9384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210318d.txt
_cod_data_source_block           mchpjb3s
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.3985P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.3985P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2652.87(11)
_cod_database_code               7012351
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi 0.670967(9) 0.577747(9) 0.567610(8) 0.01974(5) Uani 1 d . . .
Cl1 Cl 0.53355(7) 0.55360(6) 0.38515(6) 0.02732(18) Uani 1 d . . .
Cl2 Cl 0.89658(10) 0.02043(8) 0.33270(8) 0.0483(3) Uani 1 d . . .
Cl3 Cl 0.60321(14) 0.40601(12) 1.11520(9) 0.0768(4) Uani 1 d . . .
Cl4 Cl 0.71450(13) 1.25933(9) 0.91309(9) 0.0648(4) Uani 1 d . . .
Cl5 Cl 0.89889(10) 0.82903(10) 0.08566(8) 0.0603(3) Uani 1 d . . .
N1 N 0.7496(2) 0.4924(2) 0.63758(19) 0.0248(6) Uani 1 d . . .
N2 N 0.7242(2) 0.6847(2) 0.72643(18) 0.0230(6) Uani 1 d . . .
N3 N 0.7705(2) 0.7465(2) 0.56748(19) 0.0239(6) Uani 1 d . . .
N4 N 0.7964(2) 0.5536(2) 0.47810(19) 0.0230(6) Uani 1 d . . .
C1 C 0.8053(3) 0.3978(3) 0.5027(2) 0.0250(7) Uani 1 d . . .
C2 C 0.7797(3) 0.4142(3) 0.5909(2) 0.0276(8) Uani 1 d . . .
C3 C 0.7844(3) 0.3553(3) 0.6496(3) 0.0350(9) Uani 1 d . . .
H3A H 0.8035 0.2989 0.6351 0.042 Uiso 1 calc R . .
C4 C 0.7563(3) 0.3960(3) 0.7292(3) 0.0345(9) Uani 1 d . . .
H4A H 0.7520 0.3727 0.7793 0.041 Uiso 1 calc R . .
C5 C 0.7344(3) 0.4814(3) 0.7220(2) 0.0274(7) Uani 1 d . . .
C6 C 0.7069(3) 0.5479(3) 0.7932(2) 0.0253(7) Uani 1 d . . .
C7 C 0.7058(3) 0.6429(3) 0.7954(2) 0.0248(7) Uani 1 d . . .
C8 C 0.6918(3) 0.7158(3) 0.8740(2) 0.0265(7) Uani 1 d . . .
H8A H 0.6777 0.7060 0.9295 0.032 Uiso 1 calc R . .
C9 C 0.7029(3) 0.8010(3) 0.8527(2) 0.0260(7) Uani 1 d . . .
H9A H 0.6979 0.8607 0.8910 0.031 Uiso 1 calc R . .
C10 C 0.7238(3) 0.7834(3) 0.7602(2) 0.0231(7) Uani 1 d . . .
C11 C 0.7417(3) 0.8538(3) 0.7127(2) 0.0230(7) Uani 1 d . . .
C12 C 0.7674(3) 0.8369(3) 0.6247(2) 0.0245(7) Uani 1 d . . .
C13 C 0.7980(3) 0.9132(3) 0.5802(3) 0.0307(8) Uani 1 d . . .
H13A H 0.8029 0.9811 0.6043 0.037 Uiso 1 calc R . .
C14 C 0.8184(3) 0.8691(3) 0.4974(3) 0.0309(8) Uani 1 d . . .
H14A H 0.8398 0.9008 0.4541 0.037 Uiso 1 calc R . .
C15 C 0.8008(3) 0.7640(3) 0.4886(2) 0.0245(7) Uani 1 d . . .
C16 C 0.8178(3) 0.6933(3) 0.4138(2) 0.0234(7) Uani 1 d . . .
C17 C 0.8194(3) 0.5984(3) 0.4109(2) 0.0247(7) Uani 1 d . . .
C18 C 0.8502(3) 0.5323(3) 0.3388(2) 0.0270(7) Uani 1 d . . .
H18A H 0.8688 0.5438 0.2850 0.032 Uiso 1 calc R . .
C19 C 0.8472(3) 0.4512(3) 0.3637(2) 0.0286(8) Uani 1 d . . .
H19A H 0.8635 0.3968 0.3300 0.034 Uiso 1 calc R . .
C20 C 0.8144(3) 0.4633(2) 0.4511(2) 0.0223(7) Uani 1 d . . .
C31 C 0.8282(3) 0.3031(3) 0.4619(2) 0.0246(7) Uani 1 d . . .
C32 C 0.7476(3) 0.2029(3) 0.4387(3) 0.0350(9) Uani 1 d . . .
H32A H 0.6793 0.1942 0.4497 0.042 Uiso 1 calc R . .
C33 C 0.7678(3) 0.1152(3) 0.3990(3) 0.0371(9) Uani 1 d . . .
H33A H 0.7133 0.0482 0.3830 0.045 Uiso 1 calc R . .
C34 C 0.8704(3) 0.1291(3) 0.3838(3) 0.0332(8) Uani 1 d . . .
C35 C 0.9518(3) 0.2281(3) 0.4070(3) 0.0327(8) Uani 1 d . . .
H35A H 1.0205 0.2368 0.3969 0.039 Uiso 1 calc R . .
C36 C 0.9297(3) 0.3147(3) 0.4458(3) 0.0300(8) Uani 1 d . . .
H36A H 0.9842 0.3817 0.4611 0.036 Uiso 1 calc R . .
C41 C 0.6809(3) 0.5143(3) 0.8749(2) 0.0278(8) Uani 1 d . . .
C42 C 0.5777(4) 0.4503(4) 0.8719(3) 0.0518(12) Uani 1 d . . .
H42A H 0.5226 0.4285 0.8195 0.062 Uiso 1 calc R . .
C43 C 0.5535(5) 0.4172(5) 0.9461(4) 0.0683(16) Uani 1 d . . .
H43A H 0.4825 0.3739 0.9435 0.082 Uiso 1 calc R . .
C44 C 0.6325(4) 0.4477(3) 1.0216(3) 0.0415(10) Uani 1 d . . .
C45 C 0.7363(4) 0.5120(4) 1.0278(3) 0.0516(12) Uani 1 d . . .
H45A H 0.7902 0.5340 1.0811 0.062 Uiso 1 calc R . .
C46 C 0.7607(4) 0.5445(4) 0.9534(3) 0.0507(12) Uani 1 d . . .
H46A H 0.8321 0.5874 0.9565 0.061 Uiso 1 calc R . .
C51 C 0.7374(3) 0.9562(3) 0.7618(2) 0.0256(7) Uani 1 d . . .
C52 C 0.8118(3) 1.0285(3) 0.8444(3) 0.0317(8) Uani 1 d . . .
H52A H 0.8666 1.0136 0.8691 0.038 Uiso 1 calc R . .
C53 C 0.8065(3) 1.1220(3) 0.8907(3) 0.0377(9) Uani 1 d . . .
H53A H 0.8570 1.1698 0.9462 0.045 Uiso 1 calc R . .
C54 C 0.7251(4) 1.1436(3) 0.8536(3) 0.0411(10) Uani 1 d . . .
C55 C 0.6501(4) 1.0741(3) 0.7707(3) 0.0442(10) Uani 1 d . . .
H55A H 0.5960 1.0897 0.7459 0.053 Uiso 1 calc R . .
C56 C 0.6570(3) 0.9807(3) 0.7253(3) 0.0366(9) Uani 1 d . . .
H56A H 0.6070 0.9336 0.6695 0.044 Uiso 1 calc R . .
C61 C 0.8405(3) 0.7258(3) 0.3317(2) 0.0245(7) Uani 1 d . . .
C62 C 0.7548(3) 0.7086(3) 0.2644(3) 0.0386(9) Uani 1 d . . .
H62A H 0.6840 0.6746 0.2691 0.046 Uiso 1 calc R . .
C63 C 0.7730(3) 0.7416(4) 0.1897(3) 0.0489(11) Uani 1 d . . .
H63A H 0.7146 0.7314 0.1454 0.059 Uiso 1 calc R . .
C64 C 0.8766(3) 0.7889(3) 0.1808(3) 0.0342(9) Uani 1 d . . .
C65 C 0.9635(3) 0.8059(3) 0.2459(3) 0.0414(10) Uani 1 d . . .
H65A H 1.0340 0.8384 0.2396 0.050 Uiso 1 calc R . .
C66 C 0.9451(3) 0.7742(4) 0.3214(3) 0.0422(10) Uani 1 d . . .
H66A H 1.0039 0.7855 0.3660 0.051 Uiso 1 calc R . .
Cl6 Cl 0.52823(7) 0.31602(7) 0.40850(6) 0.03287(19) Uani 1 d . . .
Cl7 Cl 0.58500(12) 0.21927(10) 0.23596(8) 0.0591(3) Uani 1 d . . .
C71 C 0.5607(3) 0.3254(3) 0.3004(3) 0.0325(8) Uani 1 d . . .
H71A H 0.5010 0.3283 0.2632 0.039 Uiso 1 calc R . .
H71B H 0.6247 0.3898 0.3136 0.039 Uiso 1 calc R . .
Cl8 Cl 0.55739(15) 0.81453(12) 0.28570(11) 0.0783(4) Uani 1 d . . .
Cl9 Cl 0.51211(13) 0.89004(11) 0.46654(10) 0.0686(4) Uani 1 d . . .
C72 C 0.5310(4) 0.7880(3) 0.3873(4) 0.0550(12) Uani 1 d . . .
H72A H 0.4663 0.7233 0.3705 0.066 Uiso 1 calc R . .
H72B H 0.5914 0.7792 0.4168 0.066 Uiso 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'
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'
Bi Bi -4.1077 10.2566 '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
N1 Bi N2 77.13(9) . . y
N1 Bi N4 76.37(10) . . y
N2 Bi N4 122.58(10) . . y
N1 Bi N3 122.67(10) . . y
N2 Bi N3 76.16(9) . . y
N4 Bi N3 77.05(9) . . y
N1 Bi Cl1 83.48(7) . 2_666 y
N2 Bi Cl1 85.99(7) . 2_666 y
N4 Bi Cl1 139.02(7) . 2_666 y
N3 Bi Cl1 142.69(7) . 2_666 y
N1 Bi Cl1 143.47(7) . . y
N2 Bi Cl1 138.37(7) . . y
N4 Bi Cl1 85.82(7) . . y
N3 Bi Cl1 82.65(7) . . y
Cl1 Bi Cl1 89.93(2) 2_666 . y
Bi Cl1 Bi 90.07(2) 2_666 . y
C5 N1 C2 106.5(3) . . ?
C5 N1 Bi 123.4(2) . . ?
C2 N1 Bi 125.8(2) . . ?
C7 N2 C10 107.1(3) . . ?
C7 N2 Bi 121.4(2) . . ?
C10 N2 Bi 124.1(2) . . ?
C12 N3 C15 107.2(3) . . ?
C12 N3 Bi 125.0(2) . . ?
C15 N3 Bi 122.6(2) . . ?
C17 N4 C20 107.3(3) . . ?
C17 N4 Bi 121.7(2) . . ?
C20 N4 Bi 124.3(2) . . ?
C20 C1 C2 125.6(3) . . ?
C20 C1 C31 117.6(3) . . ?
C2 C1 C31 116.7(3) . . ?
N1 C2 C1 125.7(3) . . ?
N1 C2 C3 108.6(3) . . ?
C1 C2 C3 125.7(3) . . ?
C4 C3 C2 108.0(3) . . ?
C3 C4 C5 107.1(3) . . ?
N1 C5 C6 125.3(3) . . ?
N1 C5 C4 109.8(3) . . ?
C6 C5 C4 124.8(3) . . ?
C7 C6 C5 125.6(3) . . ?
C7 C6 C41 117.8(3) . . ?
C5 C6 C41 116.5(3) . . ?
N2 C7 C6 126.1(3) . . ?
N2 C7 C8 109.3(3) . . ?
C6 C7 C8 124.6(3) . . ?
C9 C8 C7 107.4(3) . . ?
C8 C9 C10 108.0(3) . . ?
N2 C10 C11 125.8(3) . . ?
N2 C10 C9 108.2(3) . . ?
C11 C10 C9 125.9(3) . . ?
C12 C11 C10 124.8(3) . . ?
C12 C11 C51 117.9(3) . . ?
C10 C11 C51 117.3(3) . . ?
N3 C12 C11 126.2(3) . . ?
N3 C12 C13 108.5(3) . . ?
C11 C12 C13 125.2(3) . . ?
C14 C13 C12 108.1(3) . . ?
C13 C14 C15 107.1(3) . . ?
N3 C15 C16 125.9(3) . . ?
N3 C15 C14 109.1(3) . . ?
C16 C15 C14 125.0(3) . . ?
C17 C16 C15 126.0(3) . . ?
C17 C16 C61 117.6(3) . . ?
C15 C16 C61 116.3(3) . . ?
N4 C17 C16 126.0(3) . . ?
N4 C17 C18 108.5(3) . . ?
C16 C17 C18 125.5(3) . . ?
C19 C18 C17 107.5(3) . . ?
C18 C19 C20 108.3(3) . . ?
N4 C20 C1 125.2(3) . . ?
N4 C20 C19 108.4(3) . . ?
C1 C20 C19 126.3(3) . . ?
C36 C31 C32 118.9(3) . . ?
C36 C31 C1 120.4(3) . . ?
C32 C31 C1 120.7(3) . . ?
C31 C32 C33 120.8(4) . . ?
C34 C33 C32 119.1(3) . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 Cl2 119.2(3) . . ?
C33 C34 Cl2 119.8(3) . . ?
C34 C35 C36 119.0(3) . . ?
C31 C36 C35 121.2(3) . . ?
C42 C41 C46 118.0(4) . . ?
C42 C41 C6 120.5(3) . . ?
C46 C41 C6 121.5(3) . . ?
C41 C42 C43 120.8(4) . . ?
C44 C43 C42 120.0(5) . . ?
C43 C44 C45 121.2(4) . . ?
C43 C44 Cl3 120.4(4) . . ?
C45 C44 Cl3 118.4(3) . . ?
C44 C45 C46 118.9(4) . . ?
C41 C46 C45 121.1(4) . . ?
C52 C51 C56 118.3(3) . . ?
C52 C51 C11 121.4(3) . . ?
C56 C51 C11 120.3(3) . . ?
C53 C52 C51 121.5(4) . . ?
C54 C53 C52 119.0(4) . . ?
C53 C54 C55 121.3(4) . . ?
C53 C54 Cl4 119.6(3) . . ?
C55 C54 Cl4 119.1(3) . . ?
C54 C55 C56 118.8(4) . . ?
C55 C56 C51 121.2(4) . . ?
C62 C61 C66 118.4(3) . . ?
C62 C61 C16 119.1(3) . . ?
C66 C61 C16 122.5(3) . . ?
C61 C62 C63 120.6(4) . . ?
C64 C63 C62 120.0(4) . . ?
C63 C64 C65 120.8(4) . . ?
C63 C64 Cl5 119.8(3) . . ?
C65 C64 Cl5 119.4(3) . . ?
C64 C65 C66 119.0(4) . . ?
C65 C66 C61 121.1(4) . . ?
Cl7 C71 Cl6 112.0(2) . . ?
Cl9 C72 Cl8 110.7(2) . . ?
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
Bi N1 2.337(3) . y
Bi N2 2.339(3) . y
Bi N4 2.350(3) . y
Bi N3 2.351(3) . y
Bi Cl1 3.0425(8) 2_666 y
Bi Cl1 3.0638(8) . y
Cl1 Bi 3.0424(8) 2_666 y
Cl2 C34 1.739(4) . ?
Cl3 C44 1.748(4) . ?
Cl4 C54 1.742(4) . ?
Cl5 C64 1.743(4) . ?
N1 C5 1.378(4) . y
N1 C2 1.384(4) . y
N2 C7 1.374(4) . y
N2 C10 1.391(4) . y
N3 C12 1.376(4) . y
N3 C15 1.380(4) . y
N4 C17 1.383(4) . y
N4 C20 1.389(4) . y
C1 C20 1.400(5) . y
C1 C2 1.404(5) . y
C1 C31 1.506(5) . y
C2 C3 1.436(5) . y
C3 C4 1.348(5) . y
C4 C5 1.427(5) . y
C5 C6 1.415(5) . y
C6 C7 1.394(5) . y
C6 C41 1.506(5) . y
C7 C8 1.436(5) . y
C8 C9 1.350(5) . y
C9 C10 1.439(5) . y
C10 C11 1.402(5) . y
C11 C12 1.400(5) . y
C11 C51 1.497(5) . y
C12 C13 1.439(5) . y
C13 C14 1.349(5) . y
C14 C15 1.438(5) . y
C15 C16 1.402(5) . y
C16 C17 1.393(5) . y
C16 C61 1.496(5) . y
C17 C18 1.447(5) . y
C18 C19 1.347(5) . y
C19 C20 1.434(5) . y
C31 C36 1.384(5) . ?
C31 C32 1.386(5) . ?
C32 C33 1.392(5) . ?
C33 C34 1.387(6) . ?
C34 C35 1.380(5) . ?
C35 C36 1.391(5) . ?
C41 C42 1.360(6) . ?
C41 C46 1.380(6) . ?
C42 C43 1.389(6) . ?
C43 C44 1.340(7) . ?
C44 C45 1.353(7) . ?
C45 C46 1.388(6) . ?
C51 C52 1.385(5) . ?
C51 C56 1.390(5) . ?
C52 C53 1.381(5) . ?
C53 C54 1.378(6) . ?
C54 C55 1.383(6) . ?
C55 C56 1.385(6) . ?
C61 C62 1.375(5) . ?
C61 C66 1.385(5) . ?
C62 C63 1.381(6) . ?
C63 C64 1.363(6) . ?
C64 C65 1.367(6) . ?
C65 C66 1.385(5) . ?
Cl6 C71 1.788(4) . ?
Cl7 C71 1.746(4) . ?
Cl8 C72 1.755(6) . ?
Cl9 C72 1.746(5) . ?
