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#$Date: 2017-07-01 05:20:03 +0300 (Sat, 01 Jul 2017) $
#$Revision: 198299 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/34/7043498.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_7043498
loop_
_publ_author_name
'Chen, Jing-Min'
'Hou, Yi-Xuan'
'Zhou, Qian-Kun'
'Zhang, Hao'
'Liu, Dong'
_publ_section_title
;
 UV-induced single-crystal-to-single-crystal conversion from a
 coordination ladder to a two-dimensional network through intermolecular
 carbon-carbon coupling reaction
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01989K
_journal_year                    2017
_chemical_formula_moiety         'C36 H28 Cd2 N4 O12'
_chemical_formula_sum            'C36 H28 Cd2 N4 O12'
_chemical_formula_weight         933.44
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-27 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                96.69(3)
_cell_angle_beta                 92.67(3)
_cell_angle_gamma                98.02(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1726(18)
_cell_length_b                   13.801(3)
_cell_length_c                   14.975(3)
_cell_measurement_reflns_used    29965
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      3.0212
_cell_volume                     1860.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29965
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         2.880
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.924
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0543
_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)+(0.0533P)²+10.1037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6540
_reflns_number_total             8450
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01989k2.cif
_cod_data_source_block           1552793
_cod_database_code               7043498
_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.
;
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.909
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
Cd1 Cd 0.60525(4) 0.49107(3) 0.70409(2) 0.02572(11) Uani 1 1 d . .
Cd2 Cd -0.05187(4) 0.05061(3) 0.21015(2) 0.02585(11) Uani 1 1 d . .
N1 N 0.8191(5) 0.4114(4) 0.7021(3) 0.0376(11) Uani 1 1 d . .
N2 N 0.6240(5) 0.4454(4) 0.2931(3) 0.0342(10) Uani 1 1 d . .
N3 N -0.2756(5) 0.1174(4) 0.2195(3) 0.0355(11) Uani 1 1 d . .
N4 N -0.1599(5) 0.0313(4) -0.2006(3) 0.0366(11) Uani 1 1 d . .
O1 O 0.4813(5) 0.3306(3) 0.6913(3) 0.0398(10) Uani 1 1 d . .
O2 O 0.4686(4) 0.3925(3) 0.5610(3) 0.0349(9) Uani 1 1 d . .
O3 O -0.0036(5) 0.0669(3) 0.3598(3) 0.0396(10) Uani 1 1 d . .
O4 O 0.1192(4) 0.2079(3) 0.3276(3) 0.0341(9) Uani 1 1 d . .
O5 O 0.2726(4) 0.2390(3) 0.4874(2) 0.0292(8) Uani 1 1 d . .
O6 O -0.1173(4) -0.0749(3) 0.0607(3) 0.0358(9) Uani 1 1 d . .
O7 O -0.1959(5) -0.1003(3) 0.1950(3) 0.0382(9) Uani 1 1 d . .
O8 O -0.3839(5) -0.4821(3) -0.1466(3) 0.0378(9) Uani 1 1 d . .
O9 O -0.2403(5) -0.3497(3) -0.1798(3) 0.0433(10) Uani 1 1 d . .
O10 O -0.2401(4) -0.2562(3) -0.0117(2) 0.0299(8) Uani 1 1 d . .
O11 O 0.6894(5) 0.6016(3) 0.6103(3) 0.0417(10) Uani 1 1 d . .
H1W H 0.6468 0.6018 0.5587 0.063 Uiso 1 1 d R U
H2W H 0.7437 0.6555 0.6304 0.063 Uiso 1 1 d R U
O12 O 0.0445(5) 0.1596(3) 0.1192(3) 0.0458(11) Uani 1 1 d . .
H3W H 0.1021 0.2119 0.1399 0.069 Uiso 1 1 d R U
H4W H 0.0758 0.1298 0.0726 0.069 Uiso 1 1 d R U
C1 C 0.8645(9) 0.3922(6) 0.7846(5) 0.0572(19) Uani 1 1 d . .
H1 H 0.8158 0.4156 0.8348 0.069 Uiso 1 1 calc R U
C2 C 0.9777(11) 0.3404(8) 0.7981(6) 0.084(3) Uani 1 1 d . .
H2 H 1.0086 0.3305 0.8567 0.101 Uiso 1 1 calc R U
C3 C 1.0464(11) 0.3028(9) 0.7250(6) 0.093(4) Uani 1 1 d . .
H3 H 1.1227 0.2650 0.7325 0.112 Uiso 1 1 calc R U
C4 C 1.0018(10) 0.3215(7) 0.6418(6) 0.073(3) Uani 1 1 d . .
H4 H 1.0491 0.2973 0.5913 0.088 Uiso 1 1 calc R U
C5 C 0.8868(7) 0.3761(5) 0.6303(4) 0.0419(14) Uani 1 1 d . .
C6 C 0.8304(7) 0.3949(5) 0.5423(4) 0.0427(14) Uani 1 1 d . .
H6 H 0.7439 0.4243 0.5415 0.051 Uiso 1 1 calc R U
C7 C 0.8857(7) 0.3758(6) 0.4644(5) 0.0502(17) Uani 1 1 d . .
H7 H 0.9731 0.3474 0.4640 0.060 Uiso 1 1 calc R U
C8 C 0.8228(7) 0.3950(5) 0.3775(4) 0.0398(14) Uani 1 1 d . .
C9 C 0.8938(8) 0.3783(6) 0.2976(5) 0.0544(18) Uani 1 1 d . .
H9 H 0.9858 0.3557 0.2984 0.065 Uiso 1 1 calc R U
C10 C 0.8275(9) 0.3955(7) 0.2181(5) 0.064(2) Uani 1 1 d . .
H10 H 0.8737 0.3842 0.1639 0.077 Uiso 1 1 calc R U
C11 C 0.6942(8) 0.4290(6) 0.2177(5) 0.0493(16) Uani 1 1 d . .
H11 H 0.6505 0.4409 0.1628 0.059 Uiso 1 1 calc R U
C12 C 0.6873(7) 0.4285(5) 0.3693(4) 0.0370(13) Uani 1 1 d . .
H12 H 0.6372 0.4399 0.4221 0.044 Uiso 1 1 calc R U
C13 C -0.3182(8) 0.1346(6) 0.3038(5) 0.0506(17) Uani 1 1 d . .
H13 H -0.2556 0.1232 0.3518 0.061 Uiso 1 1 calc R U
C14 C -0.4484(9) 0.1681(6) 0.3232(6) 0.065(2) Uani 1 1 d . .
H14 H -0.4730 0.1803 0.3833 0.078 Uiso 1 1 calc R U
C15 C -0.5426(8) 0.1834(6) 0.2541(6) 0.062(2) Uani 1 1 d . .
H15 H -0.6326 0.2061 0.2657 0.075 Uiso 1 1 calc R U
C16 C -0.5016(8) 0.1646(6) 0.1672(5) 0.0541(18) Uani 1 1 d . .
H16 H -0.5649 0.1732 0.1185 0.065 Uiso 1 1 calc R U
C17 C -0.3663(7) 0.1326(4) 0.1510(4) 0.0375(13) Uani 1 1 d . .
C18 C -0.3173(7) 0.1117(5) 0.0601(4) 0.0427(15) Uani 1 1 d . .
H18 H -0.2275 0.0864 0.0559 0.051 Uiso 1 1 calc R U
C19 C -0.3842(8) 0.1241(7) -0.0165(5) 0.060(2) Uani 1 1 d . .
H19 H -0.4739 0.1495 -0.0133 0.071 Uiso 1 1 calc R U
C20 C -0.3313(8) 0.1016(6) -0.1056(5) 0.0535(18) Uani 1 1 d . .
C21 C -0.3947(11) 0.1338(9) -0.1819(6) 0.088(3) Uani 1 1 d . .
H21 H -0.4764 0.1678 -0.1766 0.105 Uiso 1 1 calc R U
C22 C -0.3377(12) 0.1157(9) -0.2637(6) 0.092(4) Uani 1 1 d . .
H22 H -0.3789 0.1377 -0.3150 0.111 Uiso 1 1 calc R U
C23 C -0.2197(9) 0.0650(6) -0.2701(5) 0.057(2) Uani 1 1 d . .
H23 H -0.1798 0.0537 -0.3264 0.069 Uiso 1 1 calc R U
C24 C -0.2149(7) 0.0493(5) -0.1212(4) 0.0416(14) Uani 1 1 d . .
H24 H -0.1718 0.0249 -0.0719 0.050 Uiso 1 1 calc R U
C25 C 0.4359(6) 0.3255(4) 0.6103(4) 0.0304(11) Uani 1 1 d . .
C26 C 0.3347(6) 0.2359(4) 0.5721(3) 0.0310(11) Uani 1 1 d . .
C27 C 0.2810(7) 0.1516(4) 0.6033(4) 0.0390(14) Uani 1 1 d . .
H27 H 0.3074 0.1316 0.6590 0.047 Uiso 1 1 calc R U
C28 C 0.1763(7) 0.0987(5) 0.5356(4) 0.0410(14) Uani 1 1 d . .
H28 H 0.1196 0.0369 0.5381 0.049 Uiso 1 1 calc R U
C29 C 0.1743(6) 0.1545(4) 0.4668(3) 0.0288(11) Uani 1 1 d . .
C30 C 0.0908(6) 0.1442(4) 0.3778(3) 0.0285(11) Uani 1 1 d . .
C31 C -0.1852(6) -0.1268(4) 0.1129(3) 0.0280(11) Uani 1 1 d . .
C32 C -0.2576(6) -0.2275(4) 0.0771(3) 0.0278(11) Uani 1 1 d . .
C33 C -0.3390(7) -0.3004(4) 0.1132(4) 0.0330(12) Uani 1 1 d . .
H33 H -0.3662 -0.2990 0.1730 0.040 Uiso 1 1 calc R U
C34 C -0.3754(7) -0.3798(4) 0.0426(4) 0.0391(14) Uani 1 1 d . .
H34 H -0.4320 -0.4412 0.0466 0.047 Uiso 1 1 calc R U
C35 C -0.3131(6) -0.3498(4) -0.0313(3) 0.0286(11) Uani 1 1 d . .
C36 C -0.3095(6) -0.3955(4) -0.1262(3) 0.0311(11) 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'
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'
Cd Cd -0.8075 1.2024 '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
O8 Cd1 O11 126.07(15) 1_666 .
O8 Cd1 O1 96.33(14) 1_666 .
O11 Cd1 O1 137.55(15) . .
O8 Cd1 N1 93.04(17) 1_666 .
O11 Cd1 N1 94.96(18) . .
O1 Cd1 N1 83.52(17) . .
O8 Cd1 N2 86.82(16) 1_666 2_666
O11 Cd1 N2 89.93(17) . 2_666
O1 Cd1 N2 90.56(17) . 2_666
N1 Cd1 N2 174.02(18) . 2_666
O8 Cd1 O2 146.38(14) 1_666 .
O11 Cd1 O2 84.76(14) . .
O1 Cd1 O2 53.73(13) . .
N1 Cd1 O2 97.58(15) . .
N2 Cd1 O2 79.42(15) 2_666 .
O3 Cd2 O12 124.39(15) . .
O3 Cd2 O7 97.83(15) . .
O12 Cd2 O7 137.62(16) . .
O3 Cd2 N3 94.46(17) . .
O12 Cd2 N3 93.40(18) . .
O7 Cd2 N3 85.99(16) . .
O3 Cd2 N4 85.77(17) . 2
O12 Cd2 N4 90.87(18) . 2
O7 Cd2 N4 88.69(17) . 2
N3 Cd2 N4 174.66(17) . 2
C5 N1 C1 118.5(5) . .
C5 N1 Cd1 128.1(4) . .
C1 N1 Cd1 112.9(4) . .
C12 N2 C11 118.0(5) . .
C12 N2 Cd1 119.0(4) . 2_666
C11 N2 Cd1 123.0(4) . 2_666
C13 N3 C17 118.2(5) . .
C13 N3 Cd2 114.1(4) . .
C17 N3 Cd2 127.5(4) . .
C23 N4 C24 118.1(5) . .
C23 N4 Cd2 122.7(4) . 2
C24 N4 Cd2 119.0(4) . 2
C25 O1 Cd1 96.7(3) . .
C25 O2 Cd1 85.3(3) . .
C30 O3 Cd2 105.3(3) . .
C29 O5 C26 106.7(4) . .
C31 O7 Cd2 99.8(3) . .
C36 O8 Cd1 105.1(3) . 1_444
C35 O10 C32 106.7(4) . .
Cd1 O11 H1W 121.6 . .
Cd1 O11 H2W 121.3 . .
H1W O11 H2W 114.0 . .
Cd2 O12 H3W 121.7 . .
Cd2 O12 H4W 110.7 . .
H3W O12 H4W 112.2 . .
N1 C1 C2 122.8(7) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 119.2(7) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 118.6(7) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C3 C4 C5 120.8(7) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
N1 C5 C4 120.0(6) . .
N1 C5 C6 116.7(5) . .
C4 C5 C6 123.2(6) . .
C7 C6 C5 127.7(6) . .
C7 C6 H6 116.1 . .
C5 C6 H6 116.1 . .
C6 C7 C8 125.4(6) . .
C6 C7 H7 117.3 . .
C8 C7 H7 117.3 . .
C12 C8 C9 116.1(6) . .
C12 C8 C7 121.9(6) . .
C9 C8 C7 122.0(6) . .
C10 C9 C8 119.2(6) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C11 C10 C9 119.9(7) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
N2 C11 C10 122.1(6) . .
N2 C11 H11 119.0 . .
C10 C11 H11 119.0 . .
N2 C12 C8 124.7(5) . .
N2 C12 H12 117.6 . .
C8 C12 H12 117.6 . .
N3 C13 C14 123.2(7) . .
N3 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
C13 C14 C15 119.4(7) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C14 C15 C16 118.1(6) . .
C14 C15 H15 120.9 . .
C16 C15 H15 120.9 . .
C15 C16 C17 120.3(7) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
N3 C17 C16 120.8(6) . .
N3 C17 C18 116.7(5) . .
C16 C17 C18 122.5(6) . .
C19 C18 C17 127.6(6) . .
C19 C18 H18 116.2 . .
C17 C18 H18 116.2 . .
C18 C19 C20 125.6(6) . .
C18 C19 H19 117.2 . .
C20 C19 H19 117.2 . .
C24 C20 C21 115.4(7) . .
C24 C20 C19 123.1(6) . .
C21 C20 C19 121.5(6) . .
C22 C21 C20 120.0(7) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 119.0(7) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
N4 C23 C22 122.7(7) . .
N4 C23 H23 118.6 . .
C22 C23 H23 118.6 . .
N4 C24 C20 124.7(6) . .
N4 C24 H24 117.7 . .
C20 C24 H24 117.7 . .
O1 C25 O2 124.1(5) . .
O1 C25 C26 117.1(5) . .
O2 C25 C26 118.8(5) . .
C27 C26 O5 110.4(5) . .
C27 C26 C25 134.4(5) . .
O5 C26 C25 115.1(5) . .
C26 C27 C28 106.5(5) . .
C26 C27 H27 126.8 . .
C28 C27 H27 126.8 . .
C29 C28 C27 106.8(5) . .
C29 C28 H28 126.6 . .
C27 C28 H28 126.6 . .
C28 C29 O5 109.7(5) . .
C28 C29 C30 134.9(5) . .
O5 C29 C30 115.4(4) . .
O4 C30 O3 125.5(5) . .
O4 C30 C29 119.1(5) . .
O3 C30 C29 115.4(5) . .
O6 C31 O7 124.7(5) . .
O6 C31 C32 118.8(5) . .
O7 C31 C32 116.5(5) . .
C33 C32 O10 110.3(4) . .
C33 C32 C31 134.1(5) . .
O10 C32 C31 115.6(4) . .
C32 C33 C34 106.3(5) . .
C32 C33 H33 126.9 . .
C34 C33 H33 126.9 . .
C35 C34 C33 106.7(5) . .
C35 C34 H34 126.7 . .
C33 C34 H34 126.7 . .
C34 C35 O10 110.0(5) . .
C34 C35 C36 134.3(5) . .
O10 C35 C36 115.7(4) . .
O9 C36 O8 124.1(5) . .
O9 C36 C35 119.7(5) . .
O8 C36 C35 116.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.219(4) 1_666
Cd1 O11 2.273(4) .
Cd1 O1 2.326(4) .
Cd1 N1 2.379(5) .
Cd1 N2 2.389(4) 2_666
Cd1 O2 2.570(4) .
Cd2 O3 2.242(4) .
Cd2 O12 2.262(4) .
Cd2 O7 2.287(4) .
Cd2 N3 2.367(5) .
Cd2 N4 2.382(5) 2
N1 C5 1.343(8) .
N1 C1 1.352(8) .
N2 C12 1.316(7) .
N2 C11 1.338(8) .
N2 Cd1 2.389(4) 2_666
N3 C13 1.342(8) .
N3 C17 1.345(8) .
N4 C23 1.316(8) .
N4 C24 1.324(8) .
N4 Cd2 2.382(5) 2
O1 C25 1.254(7) .
O2 C25 1.262(7) .
O3 C30 1.271(7) .
O4 C30 1.231(7) .
O5 C29 1.365(6) .
O5 C26 1.373(6) .
O6 C31 1.250(7) .
O7 C31 1.253(6) .
O8 C36 1.286(7) .
O8 Cd1 2.219(4) 1_444
O9 C36 1.224(7) .
O10 C35 1.361(6) .
O10 C32 1.365(6) .
O11 H1W 0.8500 .
O11 H2W 0.8500 .
O12 H3W 0.8499 .
O12 H4W 0.8500 .
C1 C2 1.361(10) .
C1 H1 0.9400 .
C2 C3 1.373(12) .
C2 H2 0.9400 .
C3 C4 1.357(12) .
C3 H3 0.9400 .
C4 C5 1.395(9) .
C4 H4 0.9400 .
C5 C6 1.458(9) .
C6 C7 1.308(9) .
C6 H6 0.9400 .
C7 C8 1.466(9) .
C7 H7 0.9400 .
C8 C12 1.390(8) .
C8 C9 1.400(9) .
C9 C10 1.372(10) .
C9 H9 0.9400 .
C10 C11 1.366(10) .
C10 H10 0.9400 .
C11 H11 0.9400 .
C12 H12 0.9400 .
C13 C14 1.371(10) .
C13 H13 0.9400 .
C14 C15 1.371(12) .
C14 H14 0.9400 .
C15 C16 1.378(11) .
C15 H15 0.9400 .
C16 C17 1.396(9) .
C16 H16 0.9400 .
C17 C18 1.463(9) .
C18 C19 1.314(9) .
C18 H18 0.9400 .
C19 C20 1.456(10) .
C19 H19 0.9400 .
C20 C24 1.384(9) .
C20 C21 1.403(11) .
C21 C22 1.365(12) .
C21 H21 0.9400 .
C22 C23 1.370(11) .
C22 H22 0.9400 .
C23 H23 0.9400 .
C24 H24 0.9400 .
C25 C26 1.477(7) .
C26 C27 1.343(8) .
C27 C28 1.423(8) .
C27 H27 0.9400 .
C28 C29 1.357(8) .
C28 H28 0.9400 .
C29 C30 1.488(7) .
C31 C32 1.482(7) .
C32 C33 1.347(8) .
C33 C34 1.423(8) .
C33 H33 0.9400 .
C34 C35 1.351(8) .
C34 H34 0.9400 .
C35 C36 1.490(7) .
