#------------------------------------------------------------------------------
#$Date: 2020-03-24 04:40:34 +0200 (Tue, 24 Mar 2020) $
#$Revision: 249644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/01/7240159.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_7240159
loop_
_publ_author_name
'Qiu, Ya-Ru'
'Li, Bang'
'Zhou, Yan'
'Su, Jian'
'Ge, Jing-Yuan'
_publ_section_title
;
 Pillar-template strategy switching the redox activity and magnetic
 properties of trisphenylamine-based coordination polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00256A
_journal_year                    2020
_chemical_formula_sum            'C38 H30 Cl Co N4 O3'
_chemical_formula_weight         685.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.719(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2681(9)
_cell_length_b                   14.5955(6)
_cell_length_c                   20.1069(8)
_cell_measurement_reflns_used    4573
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      48.1
_cell_measurement_theta_min      3.2
_cell_volume                     6398.8(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28912
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        48.142
_diffrn_reflns_theta_max         48.142
_diffrn_reflns_theta_min         3.170
_exptl_absorpt_coefficient_mu    3.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.964
_exptl_transmission_factor_min   0.435
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0438
_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)+(0.0611P)²+11.6137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3884
_reflns_number_total             4573
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00256a2.cif
_cod_data_source_block           4-Co-TPA
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240159
_shelx_shelxl_version_number     2018/3
_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   0.359
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.30839(2) 0.04192(3) 0.78954(2) 0.02607(17) Uani 1 1 d . . . . .
Cl1 Cl 0.22194(4) -0.04988(6) 0.76257(5) 0.0419(3) Uani 1 1 d . . . . .
O1 O 0.35118(12) -0.01709(19) 0.88254(13) 0.0478(7) Uani 1 1 d . . . . .
O2 O 0.40236(10) 0.09445(16) 0.84760(13) 0.0386(6) Uani 1 1 d . . . . .
N1 N 0.55649(13) 0.45076(17) 0.60930(15) 0.0317(7) Uani 1 1 d . . . . .
N2 N 0.30117(12) 0.13576(17) 0.70967(13) 0.0264(6) Uani 1 1 d . . . . .
N3 N 0.76500(12) 0.35685(18) 0.34313(13) 0.0285(6) Uani 1 1 d . . . . .
N4 N 0.63699(13) 0.94403(18) 0.75739(14) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.56732(15) 0.5366(2) 0.64324(17) 0.0283(8) Uani 1 1 d . . . . .
C1AA C 0.45120(17) 0.0167(3) 0.94609(18) 0.0419(9) Uani 1 1 d . . . . .
C2 C 0.57017(15) 0.6180(2) 0.60863(17) 0.0323(8) Uani 1 1 d . . . . .
H2 H 0.565489 0.617565 0.560604 0.039 Uiso 1 1 calc R U . . .
C3 C 0.57977(15) 0.7000(2) 0.64363(17) 0.0309(8) Uani 1 1 d . . . . .
H3 H 0.582099 0.755239 0.619272 0.037 Uiso 1 1 calc R U . . .
C4 C 0.58611(14) 0.7031(2) 0.71409(16) 0.0278(8) Uani 1 1 d . . . . .
C5 C 0.58210(16) 0.6211(2) 0.74832(17) 0.0345(8) Uani 1 1 d . . . . .
H5 H 0.585356 0.621594 0.796162 0.041 Uiso 1 1 calc R U . . .
C6 C 0.57343(16) 0.5388(2) 0.71348(18) 0.0338(8) Uani 1 1 d . . . . .
H6 H 0.571624 0.483324 0.737728 0.041 Uiso 1 1 calc R U . . .
C7 C 0.59453(15) 0.7917(2) 0.75022(16) 0.0304(8) Uani 1 1 d . . . . .
C8 C 0.63077(15) 0.8596(2) 0.73065(17) 0.0325(8) Uani 1 1 d . . . . .
H8 H 0.652639 0.845441 0.696025 0.039 Uiso 1 1 calc R U . . .
C9 C 0.60663(17) 0.9620(2) 0.80712(18) 0.0371(9) Uani 1 1 d . . . . .
H9 H 0.609454 1.021907 0.825932 0.045 Uiso 1 1 calc R U . . .
C10 C 0.57160(17) 0.8981(2) 0.83230(18) 0.0392(9) Uani 1 1 d . . . . .
H10 H 0.552304 0.912929 0.868929 0.047 Uiso 1 1 calc R U . . .
C11 C 0.56510(15) 0.8124(2) 0.80343(17) 0.0338(8) Uani 1 1 d . . . . .
H11 H 0.540706 0.767476 0.819577 0.041 Uiso 1 1 calc R U . . .
C12 C 0.50497(15) 0.4000(2) 0.62123(16) 0.0280(8) Uani 1 1 d . . . . .
C13 C 0.44753(16) 0.4412(2) 0.60920(18) 0.0337(8) Uani 1 1 d . . . . .
H13 H 0.443238 0.502820 0.593637 0.040 Uiso 1 1 calc R U . . .
C14 C 0.39672(16) 0.3938(2) 0.61962(17) 0.0344(8) Uani 1 1 d . . . . .
H14 H 0.357893 0.423255 0.611761 0.041 Uiso 1 1 calc R U . . .
C15 C 0.40167(15) 0.3029(2) 0.64157(16) 0.0271(7) Uani 1 1 d . . . . .
C16 C 0.45959(15) 0.2623(2) 0.65410(16) 0.0303(8) Uani 1 1 d . . . . .
H16 H 0.464004 0.200761 0.669616 0.036 Uiso 1 1 calc R U . . .
C17 C 0.51066(16) 0.3101(2) 0.64437(17) 0.0325(8) Uani 1 1 d . . . . .
H17 H 0.549767 0.281417 0.653520 0.039 Uiso 1 1 calc R U . . .
C18 C 0.34643(15) 0.2511(2) 0.64995(15) 0.0272(7) Uani 1 1 d . . . . .
C19 C 0.28945(16) 0.2658(2) 0.60777(17) 0.0364(8) Uani 1 1 d . . . . .
H19 H 0.285083 0.310041 0.572433 0.044 Uiso 1 1 calc R U . . .
C20 C 0.23939(16) 0.2159(3) 0.61760(18) 0.0398(9) Uani 1 1 d . . . . .
H20 H 0.200253 0.225616 0.589258 0.048 Uiso 1 1 calc R U . . .
C21 C 0.24675(15) 0.1519(2) 0.66895(16) 0.0317(8) Uani 1 1 d . . . . .
H21 H 0.212021 0.118137 0.675692 0.038 Uiso 1 1 calc R U . . .
C22 C 0.34947(15) 0.1860(2) 0.70042(15) 0.0260(7) Uani 1 1 d . . . . .
H22 H 0.387832 0.176198 0.730290 0.031 Uiso 1 1 calc R U . . .
C23 C 0.64430(15) 0.4656(2) 0.55467(17) 0.0318(8) Uani 1 1 d . . . . .
H23 H 0.658583 0.516544 0.582883 0.038 Uiso 1 1 calc R U . . .
C24 C 0.67721(16) 0.4368(2) 0.50774(17) 0.0323(8) Uani 1 1 d . . . . .
H24 H 0.712600 0.470175 0.502614 0.039 Uiso 1 1 calc R U . . .
C25 C 0.66006(15) 0.3599(2) 0.46756(16) 0.0293(8) Uani 1 1 d . . . . .
C26 C 0.60665(15) 0.3160(2) 0.47486(16) 0.0321(8) Uani 1 1 d . . . . .
H26 H 0.593557 0.263422 0.447947 0.039 Uiso 1 1 calc R U . . .
C27 C 0.57204(16) 0.3460(2) 0.51972(17) 0.0339(8) Uani 1 1 d . . . . .
H27 H 0.535062 0.315079 0.522396 0.041 Uiso 1 1 calc R U . . .
C28 C 0.59069(15) 0.4220(2) 0.56172(16) 0.0294(8) Uani 1 1 d . . . . .
C29 C 0.72844(15) 0.3840(2) 0.38468(16) 0.0306(8) Uani 1 1 d . . . . .
H29 H 0.722576 0.447912 0.389526 0.037 Uiso 1 1 calc R U . . .
C30 C 0.69867(15) 0.3248(2) 0.42101(16) 0.0288(8) Uani 1 1 d . . . . .
C31 C 0.70714(16) 0.2313(2) 0.41248(16) 0.0339(8) Uani 1 1 d . . . . .
H31 H 0.687699 0.187960 0.436364 0.041 Uiso 1 1 calc R U . . .
C32 C 0.74379(16) 0.2021(2) 0.36931(17) 0.0360(9) Uani 1 1 d . . . . .
H32 H 0.749308 0.138540 0.362234 0.043 Uiso 1 1 calc R U . . .
C33 C 0.77230(16) 0.2664(2) 0.33657(16) 0.0340(8) Uani 1 1 d . . . . .
H33 H 0.798499 0.245652 0.307841 0.041 Uiso 1 1 calc R U . . .
C34 C 0.39919(18) 0.0369(3) 0.88701(19) 0.0438(10) Uani 1 1 d . . . . .
C35 C 0.49510(18) 0.0834(3) 0.9665(2) 0.0476(10) Uani 1 1 d . . . . .
H35 H 0.492111 0.140480 0.943392 0.057 Uiso 1 1 calc R U . . .
C36 C 0.45668(19) -0.0674(3) 0.9796(2) 0.0504(11) Uani 1 1 d . . . . .
H36 H 0.427086 -0.113992 0.965295 0.061 Uiso 1 1 calc R U . . .
O3 O 0.29628(17) 0.9134(3) -0.01853(16) 0.0776(10) Uani 1 1 d . . . . .
H3A H 0.313075 0.926354 -0.051156 0.116 Uiso 1 1 calc R U . . .
C37 C 0.3285(2) 0.9554(3) 0.0407(2) 0.0692(14) Uani 1 1 d . . . . .
H37A H 0.342363 1.016227 0.029618 0.104 Uiso 1 1 calc R U . . .
H37B H 0.364114 0.917846 0.060556 0.104 Uiso 1 1 calc R U . . .
H37C H 0.301571 0.961619 0.073420 0.104 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 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
N2 Co1 O1 154.29(11) . . ?
N2 Co1 N3 87.87(10) . 8_456 ?
O1 Co1 N3 90.25(10) . 8_456 ?
N2 Co1 N4 93.36(10) . 2_646 ?
O1 Co1 N4 85.74(10) . 2_646 ?
N3 Co1 N4 173.19(10) 8_456 2_646 ?
N2 Co1 O2 95.22(10) . . ?
O1 Co1 O2 59.09(10) . . ?
N3 Co1 O2 88.39(9) 8_456 . ?
N4 Co1 O2 84.82(10) 2_646 . ?
N2 Co1 Cl1 105.56(8) . . ?
O1 Co1 Cl1 100.14(8) . . ?
N3 Co1 Cl1 94.44(7) 8_456 . ?
N4 Co1 Cl1 91.69(8) 2_646 . ?
O2 Co1 Cl1 159.10(7) . . ?
N2 Co1 C34 122.78(13) . . ?
O1 Co1 C34 31.55(12) . . ?
N3 Co1 C34 90.08(11) 8_456 . ?
N4 Co1 C34 83.62(11) 2_646 . ?
O2 Co1 C34 27.56(11) . . ?
Cl1 Co1 C34 131.59(11) . . ?
C34 O1 Co1 91.7(2) . . ?
C34 O2 Co1 86.0(2) . . ?
C28 N1 C1 121.9(3) . . ?
C28 N1 C12 121.7(3) . . ?
C1 N1 C12 116.1(2) . . ?
C21 N2 C22 118.0(3) . . ?
C21 N2 Co1 120.3(2) . . ?
C22 N2 Co1 121.6(2) . . ?
C29 N3 C33 117.0(3) . . ?
C29 N3 Co1 119.8(2) . 8 ?
C33 N3 Co1 123.2(2) . 8 ?
C8 N4 C9 116.9(3) . . ?
C8 N4 Co1 116.4(2) . 2_666 ?
C9 N4 Co1 126.6(2) . 2_666 ?
C2 C1 C6 119.0(3) . . ?
C2 C1 N1 122.3(3) . . ?
C6 C1 N1 118.6(3) . . ?
C35 C1AA C36 119.3(4) . . ?
C35 C1AA C34 118.6(4) . . ?
C36 C1AA C34 122.1(4) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C7 121.6(3) . . ?
C3 C4 C7 120.3(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C8 C7 C11 117.0(3) . . ?
C8 C7 C4 120.7(3) . . ?
C11 C7 C4 122.3(3) . . ?
N4 C8 C7 124.3(3) . . ?
N4 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
N4 C9 C10 123.4(3) . . ?
N4 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C7 119.7(3) . . ?
C10 C11 H11 120.2 . . ?
C7 C11 H11 120.2 . . ?
C17 C12 C13 119.1(3) . . ?
C17 C12 N1 121.7(3) . . ?
C13 C12 N1 119.3(3) . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 118.1(3) . . ?
C14 C15 C18 120.5(3) . . ?
C16 C15 C18 121.4(3) . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C12 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C22 C18 C19 117.2(3) . . ?
C22 C18 C15 121.1(3) . . ?
C19 C18 C15 121.8(3) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
N2 C21 C20 122.2(3) . . ?
N2 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
N2 C22 C18 123.7(3) . . ?
N2 C22 H22 118.1 . . ?
C18 C22 H22 118.1 . . ?
C24 C23 C28 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C28 C23 H23 119.3 . . ?
C23 C24 C25 121.7(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 116.9(3) . . ?
C26 C25 C30 121.8(3) . . ?
C24 C25 C30 121.2(3) . . ?
C27 C26 C25 122.1(3) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C23 C28 N1 122.0(3) . . ?
C23 C28 C27 117.2(3) . . ?
N1 C28 C27 120.8(3) . . ?
N3 C29 C30 124.2(3) . . ?
N3 C29 H29 117.9 . . ?
C30 C29 H29 117.9 . . ?
C29 C30 C31 117.0(3) . . ?
C29 C30 C25 121.3(3) . . ?
C31 C30 C25 121.7(3) . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
N3 C33 C32 123.3(3) . . ?
N3 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
O2 C34 O1 123.0(4) . . ?
O2 C34 C1AA 122.2(4) . . ?
O1 C34 C1AA 114.7(4) . . ?
O2 C34 Co1 66.4(2) . . ?
O1 C34 Co1 56.70(18) . . ?
C1AA C34 Co1 170.2(3) . . ?
C36 C35 C1AA 120.3(4) 5_657 . ?
C36 C35 H35 119.9 5_657 . ?
C1AA C35 H35 119.9 . . ?
C35 C36 C1AA 120.4(4) 5_657 . ?
C35 C36 H36 119.8 5_657 . ?
C1AA C36 H36 119.8 . . ?
C37 O3 H3A 109.5 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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
Co1 N2 2.092(3) . ?
Co1 O1 2.103(3) . ?
Co1 N3 2.168(3) 8_456 ?
Co1 N4 2.208(3) 2_646 ?
Co1 O2 2.310(2) . ?
Co1 Cl1 2.3176(10) . ?
Co1 C34 2.515(4) . ?
O1 C34 1.317(5) . ?
O2 C34 1.166(4) . ?
N1 C28 1.403(4) . ?
N1 C1 1.424(4) . ?
N1 C12 1.427(4) . ?
N2 C21 1.339(4) . ?
N2 C22 1.346(4) . ?
N3 C29 1.339(4) . ?
N3 C33 1.341(4) . ?
N4 C8 1.340(4) . ?
N4 C9 1.342(4) . ?
C1 C2 1.385(5) . ?
C1 C6 1.391(5) . ?
C1AA C35 1.382(5) . ?
C1AA C36 1.393(5) . ?
C1AA C34 1.510(5) . ?
C2 C3 1.382(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 C7 1.477(5) . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.385(5) . ?
C7 C11 1.397(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.389(5) . ?
C12 C13 1.390(5) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(5) . ?
C15 C18 1.483(4) . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C22 1.381(4) . ?
C18 C19 1.392(5) . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.373(5) . ?
C23 C28 1.386(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(5) . ?
C25 C30 1.484(4) . ?
C26 C27 1.372(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.404(5) . ?
C27 H27 0.9500 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(5) . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C35 C36 1.382(5) 5_657 ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O3 C37 1.401(5) . ?
O3 H3A 0.8400 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
