#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:45:51 +0200 (Fri, 08 Nov 2019) $
#$Revision: 225177 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/68/7156887.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_7156887
loop_
_publ_author_name
'Halder, Nyancy'
'Sangeetha, Mohandas'
'Usharani, Dandamudi'
'Rath, Harapriya'
_publ_section_title
;
 meso-Aryl substituted stable unorthodox 5,10-porphodimethenes with α,β
 and β,β-N-methyl pyrrole connectivities: synthesis and spectroscopic,
 solid state and theoretical characterization.
;
_journal_issue                   25
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6131
_journal_page_last               6135
_journal_paper_doi               10.1039/c9ob01062a
_journal_volume                  17
_journal_year                    2019
_chemical_formula_moiety         'C45 H32 N4, 0.5(C2 H4 Cl2)'
_chemical_formula_sum            'C46 H34 Cl N4'
_chemical_formula_weight         678.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-31 deposited with the CCDC.    2019-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                103.575(8)
_cell_angle_beta                 94.231(11)
_cell_angle_gamma                107.933(7)
_cell_formula_units_Z            2
_cell_length_a                   9.122(3)
_cell_length_b                   13.972(4)
_cell_length_c                   14.797(4)
_cell_measurement_reflns_used    991
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.25
_cell_measurement_theta_min      2.41
_cell_volume                     1722.3(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.1248
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11449
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.434
_exptl_absorpt_coefficient_mu    0.152
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.985
_exptl_transmission_factor_min   0.973
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0996P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.2151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3148
_reflns_number_total             6038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ob01062a2.cif
_cod_data_source_block           HR
_cod_depositor_comments
'Adding full bibliography for 7156886--7156887.cif.'
_cod_database_code               7156887
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cl1 Cl 0.90819(19) 0.62501(10) 0.00697(9) 0.0582(4) Uani 1 1 d . .
N2 N 0.7593(4) 0.6702(2) 0.6405(2) 0.0292(9) Uani 1 1 d . .
N1 N 0.6594(5) 0.3582(3) 0.4568(3) 0.0340(9) Uani 1 1 d . .
N3 N 0.7502(4) 0.8330(2) 0.5477(2) 0.0344(10) Uani 1 1 d . .
H004 H 0.7570 0.7716 0.5289 0.041 Uiso 1 1 calc R U
N4 N 0.6798(4) 0.6808(2) 0.3621(2) 0.0288(9) Uani 1 1 d . .
C38 C 0.7912(5) 0.5916(3) 0.6705(3) 0.0262(10) Uani 1 1 d . .
C13 C 0.6665(5) 0.6010(3) 0.2826(3) 0.0286(10) Uani 1 1 d . .
C1 C 0.7201(5) 0.4614(3) 0.5158(3) 0.0294(11) Uani 1 1 d . .
C35 C 0.7935(5) 0.7517(3) 0.7191(3) 0.0285(11) Uani 1 1 d . .
C16 C 0.6972(5) 0.7669(3) 0.3325(3) 0.0283(10) Uani 1 1 d . .
C4 C 0.6247(5) 0.3595(3) 0.3692(3) 0.0310(11) Uani 1 1 d . .
H00B H 0.5809 0.3006 0.3183 0.037 Uiso 1 1 calc R U
C3 C 0.6647(5) 0.4652(3) 0.3643(3) 0.0299(11) Uani 1 1 d . .
C36 C 0.8496(5) 0.7258(3) 0.8000(3) 0.0313(11) Uani 1 1 d . .
H00D H 0.8795 0.7686 0.8614 0.038 Uiso 1 1 calc R U
C24 C 0.7306(5) 0.8929(3) 0.4884(3) 0.0297(11) Uani 1 1 d . .
C2 C 0.7181(5) 0.5244(3) 0.4573(3) 0.0296(11) Uani 1 1 d . .
H00F H 0.7484 0.5969 0.4772 0.036 Uiso 1 1 calc R U
C40 C 0.7996(5) 0.4149(3) 0.6616(3) 0.0265(10) Uani 1 1 d . .
C39 C 0.7674(5) 0.4905(3) 0.6138(3) 0.0283(11) Uani 1 1 d . .
C6 C 0.6497(5) 0.4980(3) 0.2820(3) 0.0268(10) Uani 1 1 d . .
C14 C 0.6793(5) 0.6412(3) 0.2014(3) 0.0327(11) Uani 1 1 d . .
H00J H 0.6753 0.6038 0.1398 0.039 Uiso 1 1 calc R U
C15 C 0.6982(5) 0.7440(3) 0.2319(3) 0.0321(11) Uani 1 1 d . .
H00K H 0.7096 0.7909 0.1953 0.039 Uiso 1 1 calc R U
C17 C 0.7149(5) 0.8675(3) 0.3916(3) 0.0268(10) Uani 1 1 d . .
C7 C 0.6266(6) 0.4195(3) 0.1903(3) 0.0297(11) Uani 1 1 d . .
C29 C 0.7994(6) 0.9242(3) 0.8136(3) 0.0331(11) Uani 1 1 d . .
C37 C 0.8504(5) 0.6272(3) 0.7699(3) 0.0321(11) Uani 1 1 d . .
H00O H 0.8830 0.5893 0.8062 0.039 Uiso 1 1 calc R U
C28 C 0.7806(5) 0.8508(3) 0.7199(3) 0.0294(11) Uani 1 1 d . .
C27 C 0.7575(5) 0.8842(3) 0.6408(3) 0.0318(11) Uani 1 1 d . .
C34 C 0.6986(6) 0.8971(3) 0.8768(3) 0.0396(12) Uani 1 1 d . .
H00R H 0.6175 0.8334 0.8593 0.048 Uiso 1 1 calc R U
C26 C 0.7410(6) 0.9820(3) 0.6385(3) 0.0389(12) Uani 1 1 d . .
H00S H 0.7411 1.0340 0.6909 0.047 Uiso 1 1 calc R U
C12 C 0.5065(6) 0.3994(3) 0.1189(3) 0.0376(12) Uani 1 1 d . .
H00T H 0.4360 0.4354 0.1284 0.045 Uiso 1 1 calc R U
C41 C 0.7173(5) 0.3868(3) 0.7324(3) 0.0313(11) Uani 1 1 d . .
H00U H 0.6396 0.4143 0.7496 0.038 Uiso 1 1 calc R U
C23 C 0.8392(6) 1.0455(3) 0.3688(3) 0.0390(12) Uani 1 1 d . .
H00V H 0.9226 1.0565 0.4146 0.047 Uiso 1 1 calc R U
C25 C 0.7255(6) 0.9876(3) 0.5498(3) 0.0368(12) Uani 1 1 d . .
H00W H 0.7133 1.0439 0.5308 0.044 Uiso 1 1 calc R U
C8 C 0.7296(6) 0.3629(3) 0.1748(3) 0.0362(12) Uani 1 1 d . .
H00X H 0.8110 0.3741 0.2220 0.043 Uiso 1 1 calc R U
C42 C 0.7515(6) 0.3177(3) 0.7772(3) 0.0417(13) Uani 1 1 d . .
H00Y H 0.6988 0.3010 0.8259 0.050 Uiso 1 1 calc R U
C43 C 0.8612(6) 0.2740(3) 0.7508(4) 0.0452(13) Uani 1 1 d . .
H00Z H 0.8812 0.2265 0.7804 0.054 Uiso 1 1 calc R U
C18 C 0.7140(6) 0.9512(3) 0.3444(3) 0.0329(11) Uani 1 1 d . .
C45 C 0.9118(5) 0.3699(3) 0.6362(3) 0.0381(12) Uani 1 1 d . .
H011 H 0.9674 0.3870 0.5887 0.046 Uiso 1 1 calc R U
C19 C 0.5908(6) 0.9377(3) 0.2774(3) 0.0409(13) Uani 1 1 d . .
H012 H 0.5060 0.8760 0.2615 0.049 Uiso 1 1 calc R U
C9 C 0.7102(7) 0.2905(3) 0.0894(4) 0.0458(14) Uani 1 1 d . .
H013 H 0.7791 0.2533 0.0794 0.055 Uiso 1 1 calc R U
C30 C 0.9189(7) 1.0200(3) 0.8420(3) 0.0475(14) Uani 1 1 d . .
H014 H 0.9864 1.0404 0.8007 0.057 Uiso 1 1 calc R U
C11 C 0.4878(7) 0.3271(3) 0.0331(3) 0.0446(13) Uani 1 1 d . .
H015 H 0.4065 0.3156 -0.0143 0.054 Uiso 1 1 calc R U
C33 C 0.7181(7) 0.9645(4) 0.9654(3) 0.0475(14) Uani 1 1 d . .
H016 H 0.6485 0.9459 1.0063 0.057 Uiso 1 1 calc R U
C44 C 0.9418(6) 0.2994(3) 0.6811(4) 0.0462(13) Uani 1 1 d . .
H017 H 1.0171 0.2696 0.6635 0.055 Uiso 1 1 calc R U
C10 C 0.5896(7) 0.2729(3) 0.0186(4) 0.0497(16) Uani 1 1 d . .
H018 H 0.5776 0.2241 -0.0387 0.060 Uiso 1 1 calc R U
C22 C 0.8383(8) 1.1224(4) 0.3245(4) 0.0563(17) Uani 1 1 d . .
H019 H 0.9216 1.1849 0.3403 0.068 Uiso 1 1 calc R U
C21 C 0.7148(8) 1.1064(4) 0.2573(4) 0.0585(18) Uani 1 1 d . .
H01A H 0.7150 1.1584 0.2279 0.070 Uiso 1 1 calc R U
C01B C 0.9396(7) 0.5117(3) 0.0262(3) 0.0490(14) Uani 1 1 d . .
H01B H 0.9716 0.5228 0.0929 0.059 Uiso 1 1 calc R U
H1 H 0.8431 0.4528 0.0059 0.059 Uiso 1 1 calc R U
C32 C 0.8382(7) 1.0578(4) 0.9938(4) 0.0569(16) Uani 1 1 d . .
H01D H 0.8520 1.1019 1.0540 0.068 Uiso 1 1 calc R U
C20 C 0.5918(7) 1.0151(4) 0.2333(4) 0.0523(15) Uani 1 1 d . .
H01E H 0.5088 1.0048 0.1875 0.063 Uiso 1 1 calc R U
C31 C 0.9383(8) 1.0856(3) 0.9317(4) 0.0603(17) Uani 1 1 d . .
H01F H 1.0200 1.1491 0.9502 0.072 Uiso 1 1 calc R U
C5 C 0.6180(7) 0.2620(4) 0.4841(4) 0.0579(16) Uani 1 1 d . .
H01G H 0.5539 0.2056 0.4320 0.087 Uiso 1 1 calc R U
H01H H 0.5614 0.2681 0.5362 0.087 Uiso 1 1 calc R U
H01I H 0.7110 0.2483 0.5024 0.087 Uiso 1 1 calc R U
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'
S S 0.1246 0.1234 '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
C35 N2 C38 105.3(3) .
C4 N1 C1 109.9(3) .
C4 N1 C5 121.6(4) .
C1 N1 C5 127.9(4) .
C24 N3 C27 111.5(3) .
C24 N3 H004 124.3 .
C27 N3 H004 124.3 .
C16 N4 C13 106.1(3) .
N2 C38 C39 125.5(4) .
N2 C38 C37 110.1(3) .
C39 C38 C37 124.4(4) .
N4 C13 C6 125.0(4) .
N4 C13 C14 109.8(3) .
C6 C13 C14 125.1(4) .
C2 C1 C39 128.7(4) .
C2 C1 N1 105.2(4) .
C39 C1 N1 126.1(3) .
N2 C35 C28 124.3(4) .
N2 C35 C36 111.1(3) .
C28 C35 C36 124.6(4) .
N4 C16 C17 125.0(4) .
N4 C16 C15 110.6(3) .
C17 C16 C15 124.4(4) .
N1 C4 C3 109.6(4) .
N1 C4 H00B 125.2 .
C3 C4 H00B 125.2 .
C2 C3 C6 129.7(4) .
C2 C3 C4 104.2(4) .
C6 C3 C4 126.1(4) .
C37 C36 C35 106.6(4) .
C37 C36 H00D 126.7 .
C35 C36 H00D 126.7 .
C17 C24 N3 128.3(3) .
C17 C24 C25 126.9(4) .
N3 C24 C25 104.8(4) .
C1 C2 C3 111.0(4) .
C1 C2 H00F 124.5 .
C3 C2 H00F 124.5 .
C45 C40 C41 118.3(4) .
C45 C40 C39 120.7(4) .
C41 C40 C39 121.0(4) .
C38 C39 C1 122.4(4) .
C38 C39 C40 117.0(4) .
C1 C39 C40 120.6(3) .
C13 C6 C3 123.7(4) .
C13 C6 C7 118.8(4) .
C3 C6 C7 117.3(3) .
C15 C14 C13 106.7(4) .
C15 C14 H00J 126.6 .
C13 C14 H00J 126.6 .
C14 C15 C16 106.7(4) .
C14 C15 H00K 126.7 .
C16 C15 H00K 126.7 .
C24 C17 C16 125.0(4) .
C24 C17 C18 117.9(3) .
C16 C17 C18 117.1(4) .
C12 C7 C8 118.1(4) .
C12 C7 C6 122.4(4) .
C8 C7 C6 119.5(4) .
C30 C29 C34 118.2(4) .
C30 C29 C28 121.5(4) .
C34 C29 C28 120.3(4) .
C36 C37 C38 106.9(4) .
C36 C37 H00O 126.6 .
C38 C37 H00O 126.6 .
C27 C28 C35 125.1(4) .
C27 C28 C29 118.4(3) .
C35 C28 C29 116.4(4) .
C28 C27 N3 128.3(3) .
C28 C27 C26 126.9(4) .
N3 C27 C26 104.8(4) .
C33 C34 C29 120.5(5) .
C33 C34 H00R 119.7 .
C29 C34 H00R 119.7 .
C25 C26 C27 109.7(4) .
C25 C26 H00S 125.1 .
C27 C26 H00S 125.1 .
C7 C12 C11 121.8(4) .
C7 C12 H00T 119.1 .
C11 C12 H00T 119.1 .
C42 C41 C40 120.0(4) .
C42 C41 H00U 120.0 .
C40 C41 H00U 120.0 .
C22 C23 C18 119.8(5) .
C22 C23 H00V 120.1 .
C18 C23 H00V 120.1 .
C26 C25 C24 109.2(4) .
C26 C25 H00W 125.4 .
C24 C25 H00W 125.4 .
C9 C8 C7 120.0(5) .
C9 C8 H00X 120.0 .
C7 C8 H00X 120.0 .
C43 C42 C41 120.7(5) .
C43 C42 H00Y 119.6 .
C41 C42 H00Y 119.6 .
C44 C43 C42 120.3(4) .
C44 C43 H00Z 119.8 .
C42 C43 H00Z 119.8 .
C19 C18 C23 118.8(4) .
C19 C18 C17 121.2(4) .
C23 C18 C17 119.9(4) .
C40 C45 C44 120.6(4) .
C40 C45 H011 119.7 .
C44 C45 H011 119.7 .
C18 C19 C20 120.8(5) .
C18 C19 H012 119.6 .
C20 C19 H012 119.6 .
C10 C9 C8 120.6(4) .
C10 C9 H013 119.7 .
C8 C9 H013 119.7 .
C29 C30 C31 120.5(5) .
C29 C30 H014 119.8 .
C31 C30 H014 119.8 .
C10 C11 C12 119.6(5) .
C10 C11 H015 120.2 .
C12 C11 H015 120.2 .
C32 C33 C34 121.0(5) .
C32 C33 H016 119.5 .
C34 C33 H016 119.5 .
C43 C44 C45 120.1(4) .
C43 C44 H017 119.9 .
C45 C44 H017 119.9 .
C11 C10 C9 119.9(4) .
C11 C10 H018 120.1 .
C9 C10 H018 120.1 .
C21 C22 C23 120.1(5) .
C21 C22 H019 119.9 .
C23 C22 H019 119.9 .
C20 C21 C22 120.7(5) .
C20 C21 H01A 119.7 .
C22 C21 H01A 119.7 .
C01B C01B Cl1 110.4(4) 2_765
C01B C01B H01B 109.6 2_765
Cl1 C01B H01B 109.6 .
C01B C01B H1 109.6 2_765
Cl1 C01B H1 109.6 .
H01B C01B H1 108.1 .
C33 C32 C31 118.9(5) .
C33 C32 H01D 120.6 .
C31 C32 H01D 120.6 .
C21 C20 C19 119.8(5) .
C21 C20 H01E 120.1 .
C19 C20 H01E 120.1 .
C32 C31 C30 120.8(5) .
C32 C31 H01F 119.6 .
C30 C31 H01F 119.6 .
N1 C5 H01G 109.5 .
N1 C5 H01H 109.5 .
H01G C5 H01H 109.5 .
N1 C5 H01I 109.5 .
H01G C5 H01I 109.5 .
H01H C5 H01I 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C01B 1.774(4) .
N2 C35 1.361(5) .
N2 C38 1.376(5) .
N1 C4 1.318(5) .
N1 C1 1.413(5) .
N1 C5 1.441(5) .
N3 C24 1.384(5) .
N3 C27 1.382(5) .
N3 H004 0.8600 .
N4 C16 1.345(5) .
N4 C13 1.386(5) .
C38 C39 1.405(5) .
C38 C37 1.440(6) .
C13 C6 1.397(5) .
C13 C14 1.439(6) .
C1 C2 1.375(5) .
C1 C39 1.405(6) .
C35 C28 1.423(5) .
C35 C36 1.434(6) .
C16 C17 1.424(5) .
C16 C15 1.449(6) .
C4 C3 1.430(5) .
C4 H00B 0.9300 .
C3 C2 1.390(6) .
C3 C6 1.409(6) .
C36 C37 1.347(5) .
C36 H00D 0.9300 .
C24 C17 1.377(6) .
C24 C25 1.435(5) .
C2 H00F 0.9300 .
C40 C45 1.388(6) .
C40 C41 1.394(5) .
C40 C39 1.488(5) .
C6 C7 1.486(6) .
C14 C15 1.352(5) .
C14 H00J 0.9300 .
C15 H00K 0.9300 .
C17 C18 1.498(5) .
C7 C12 1.378(6) .
C7 C8 1.401(6) .
C29 C30 1.388(6) .
C29 C34 1.393(6) .
C29 C28 1.481(6) .
C37 H00O 0.9300 .
C28 C27 1.383(6) .
C27 C26 1.429(5) .
C34 C33 1.386(6) .
C34 H00R 0.9300 .
C26 C25 1.332(6) .
C26 H00S 0.9300 .
C12 C11 1.386(6) .
C12 H00T 0.9300 .
C41 C42 1.387(6) .
C41 H00U 0.9300 .
C23 C22 1.384(6) .
C23 C18 1.400(6) .
C23 H00V 0.9300 .
C25 H00W 0.9300 .
C8 C9 1.381(6) .
C8 H00X 0.9300 .
C42 C43 1.359(7) .
C42 H00Y 0.9300 .
C43 C44 1.361(7) .
C43 H00Z 0.9300 .
C18 C19 1.378(6) .
C45 C44 1.390(6) .
C45 H011 0.9300 .
C19 C20 1.386(6) .
C19 H012 0.9300 .
C9 C10 1.382(7) .
C9 H013 0.9300 .
C30 C31 1.388(7) .
C30 H014 0.9300 .
C11 C10 1.367(7) .
C11 H015 0.9300 .
C33 C32 1.369(7) .
C33 H016 0.9300 .
C44 H017 0.9300 .
C10 H018 0.9300 .
C22 C21 1.372(8) .
C22 H019 0.9300 .
C21 C20 1.364(8) .
C21 H01A 0.9300 .
C01B C01B 1.467(9) 2_765
C01B H01B 0.9700 .
C01B H1 0.9700 .
C32 C31 1.379(7) .
C32 H01D 0.9300 .
C20 H01E 0.9300 .
C31 H01F 0.9300 .
C5 H01G 0.9600 .
C5 H01H 0.9600 .
C5 H01I 0.9600 .
