#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:32:26 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295221 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249203.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_7249203
loop_
_publ_author_name
'Lee, Chia-Yi'
'Usman, Muhammad'
'Wang, Song-Wei'
'Thapa, Kedar Bahadur'
'Chen, Tsun-Ren'
'Chen, Jhy-Der'
_publ_section_title
;
 Designed synthesis of Co(ii) coordination polymers for evaluation of
 structural transformations
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5099
_journal_page_last               5107
_journal_paper_doi               10.1039/D4CE00723A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C29 H28 Co N4 O8'
_chemical_formula_weight         619.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-07-09 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                71.026(2)
_cell_angle_beta                 88.874(2)
_cell_angle_gamma                82.993(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1343(9)
_cell_length_b                   10.7473(9)
_cell_length_c                   13.9008(12)
_cell_measurement_reflns_used    6039
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.52
_cell_volume                     1420.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_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  0.0652
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20209
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.448
_diffrn_reflns_theta_min         1.549
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       plate
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0511
_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)+(0.0369P)²+0.4742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4796
_reflns_number_total             7105
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00723a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249203--7249207.cif.
;
_cod_database_code               7249203
_shelx_shelxl_version_number     2017/1
_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   0.778
_shelx_estimated_absorpt_t_max   0.937
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.29086(3) 0.87543(4) 0.40906(3) 0.01378(10) Uani 1 1 d . . . . .
O1 O 0.54966(18) 0.76749(19) 0.09004(14) 0.0243(5) Uani 1 1 d . . . . .
O2 O 0.85558(18) 0.64391(19) 0.22007(15) 0.0243(5) Uani 1 1 d . . . . .
O3 O 0.25781(17) 0.80761(17) 0.56348(13) 0.0166(4) Uani 1 1 d . . . . .
O4 O 0.44188(17) 0.86216(17) 0.61879(13) 0.0174(4) Uani 1 1 d . . . . .
O5 O 0.24994(17) 0.07894(17) 1.38507(13) 0.0160(4) Uani 1 1 d . . . . .
O6 O 0.31262(17) 0.01806(17) 1.25293(13) 0.0160(4) Uani 1 1 d . . . . .
O7 O 0.49674(16) 0.88166(17) 0.42747(13) 0.0172(4) Uani 1 1 d . . . . .
H7A H 0.511329 0.877995 0.488396 0.021 Uiso 1 1 d R U . . .
H7B H 0.516258 0.955985 0.388646 0.021 Uiso 1 1 d R U . . .
N1 N 0.3338(2) 0.6804(2) 0.40368(16) 0.0169(5) Uani 1 1 d . . . . .
N2 N 0.6194(2) 0.5658(2) 0.20579(18) 0.0219(5) Uani 1 1 d . . . . .
H2A H 0.688098 0.514084 0.236625 0.026 Uiso 1 1 calc R U . . .
N3 N 0.7866(2) 0.8512(2) 0.11240(16) 0.0182(5) Uani 1 1 d . . . . .
H3A H 0.725448 0.898809 0.069565 0.022 Uiso 1 1 calc R U . . .
N4 N 1.0882(2) 0.8744(2) 0.37021(16) 0.0153(5) Uani 1 1 d . . . . .
C1 C 0.3936(2) 0.6581(3) 0.3231(2) 0.0170(6) Uani 1 1 d . . . . .
H1A H 0.415696 0.730534 0.269894 0.020 Uiso 1 1 calc R U . . .
C2 C 0.4246(2) 0.5324(3) 0.3146(2) 0.0190(6) Uani 1 1 d . . . . .
C3 C 0.3925(3) 0.4256(3) 0.3954(2) 0.0233(6) Uani 1 1 d . . . . .
H3B H 0.412305 0.339696 0.393229 0.028 Uiso 1 1 calc R U . . .
C4 C 0.3312(3) 0.4473(3) 0.4787(2) 0.0249(7) Uani 1 1 d . . . . .
H4B H 0.309739 0.376364 0.533515 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3019(3) 0.5752(3) 0.4802(2) 0.0210(6) Uani 1 1 d . . . . .
H5A H 0.258538 0.589344 0.535963 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4903(3) 0.5156(3) 0.2202(2) 0.0237(6) Uani 1 1 d . . . . .
H6A H 0.502086 0.422485 0.226099 0.028 Uiso 1 1 calc R U . . .
H6B H 0.433212 0.563036 0.161219 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6352(3) 0.6879(3) 0.1472(2) 0.0183(6) Uani 1 1 d . . . . .
C8 C 0.7730(3) 0.7248(3) 0.1619(2) 0.0184(6) Uani 1 1 d . . . . .
C9 C 0.9015(3) 0.9109(3) 0.12849(19) 0.0186(6) Uani 1 1 d . . . . .
H9A H 0.888473 1.004759 0.089935 0.022 Uiso 1 1 calc R U . . .
H9B H 0.979374 0.871376 0.102519 0.022 Uiso 1 1 calc R U . . .
C10 C 0.9269(2) 0.8941(3) 0.23967(19) 0.0156(5) Uani 1 1 d . . . . .
C11 C 0.8252(3) 0.8917(3) 0.3086(2) 0.0173(6) Uani 1 1 d . . . . .
H11A H 0.737141 0.897761 0.288212 0.021 Uiso 1 1 calc R U . . .
C12 C 0.8563(3) 0.8802(3) 0.4079(2) 0.0175(6) Uani 1 1 d . . . . .
H12A H 0.789719 0.877648 0.455231 0.021 Uiso 1 1 calc R U . . .
C13 C 0.9889(3) 0.8726(3) 0.4355(2) 0.0179(6) Uani 1 1 d . . . . .
H13A H 1.009427 0.865864 0.502056 0.021 Uiso 1 1 calc R U . . .
C14 C 1.0554(3) 0.8837(2) 0.27408(19) 0.0160(6) Uani 1 1 d . . . . .
H14A H 1.123812 0.882899 0.228580 0.019 Uiso 1 1 calc R U . . .
C15 C 0.3292(2) 0.8214(2) 0.63232(19) 0.0143(5) Uani 1 1 d . . . . .
C16 C 0.2774(2) 0.7825(2) 0.73808(19) 0.0135(5) Uani 1 1 d . . . . .
C17 C 0.1543(2) 0.7368(3) 0.7598(2) 0.0184(6) Uani 1 1 d . . . . .
H17A H 0.101687 0.731233 0.707675 0.022 Uiso 1 1 calc R U . . .
C18 C 0.1093(2) 0.6994(3) 0.85868(19) 0.0180(6) Uani 1 1 d . . . . .
H18A H 0.026417 0.669432 0.871962 0.022 Uiso 1 1 calc R U . . .
C19 C 0.1859(3) 0.7059(2) 0.93832(19) 0.0156(5) Uani 1 1 d . . . . .
C20 C 0.3097(2) 0.7521(2) 0.91661(19) 0.0169(6) Uani 1 1 d . . . . .
H20A H 0.362553 0.756959 0.968900 0.020 Uiso 1 1 calc R U . . .
C21 C 0.3540(2) 0.7904(2) 0.81813(19) 0.0163(6) Uani 1 1 d . . . . .
H21A H 0.436147 0.822052 0.804637 0.020 Uiso 1 1 calc R U . . .
C22 C 0.1379(3) 0.6616(3) 1.04592(19) 0.0185(6) Uani 1 1 d . . . . .
H22A H 0.041700 0.679739 1.044101 0.022 Uiso 1 1 calc R U . . .
H22B H 0.172130 0.714950 1.081891 0.022 Uiso 1 1 calc R U . . .
C23 C 0.1765(2) 0.5166(3) 1.10645(19) 0.0146(5) Uani 1 1 d . . . . .
C24 C 0.2429(2) 0.4257(3) 1.06422(19) 0.0164(6) Uani 1 1 d . . . . .
H24A H 0.266181 0.453999 0.996151 0.020 Uiso 1 1 calc R U . . .
C25 C 0.2747(2) 0.2934(3) 1.12270(19) 0.0159(6) Uani 1 1 d . . . . .
H25A H 0.318324 0.233841 1.093407 0.019 Uiso 1 1 calc R U . . .
C26 C 0.2416(2) 0.2499(3) 1.22485(19) 0.0142(5) Uani 1 1 d . . . . .
C27 C 0.1757(2) 0.3413(3) 1.26685(19) 0.0155(6) Uani 1 1 d . . . . .
H27A H 0.153012 0.313401 1.335058 0.019 Uiso 1 1 calc R U . . .
C28 C 0.1437(2) 0.4722(3) 1.20862(19) 0.0158(6) Uani 1 1 d . . . . .
H28A H 0.099684 0.531511 1.237965 0.019 Uiso 1 1 calc R U . . .
C29 C 0.2707(2) 0.1086(3) 1.29102(19) 0.0146(5) Uani 1 1 d . . . . .
O8 O 0.31891(19) -0.04353(19) 1.07242(14) 0.0274(5) Uani 1 1 d . . . . .
H8A H 0.301622 -0.037636 1.130976 0.033 Uiso 1 1 d R U . . .
H8B H 0.380112 -0.107846 1.080596 0.033 Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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'
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
O3 Co O5 98.43(7) . 1_564 ?
O3 Co N1 92.07(8) . . ?
O5 Co N1 169.40(8) 1_564 . ?
O3 Co O7 94.12(7) . . ?
O5 Co O7 91.19(7) 1_564 . ?
N1 Co O7 89.45(7) . . ?
O3 Co N4 93.16(7) . 1_455 ?
O5 Co N4 88.77(7) 1_564 1_455 ?
N1 Co N4 89.24(8) . 1_455 ?
O7 Co N4 172.65(8) . 1_455 ?
O3 Co O6 159.32(7) . 1_564 ?
O5 Co O6 60.96(6) 1_564 1_564 ?
N1 Co O6 108.57(8) . 1_564 ?
O7 Co O6 85.26(6) . 1_564 ?
N4 Co O6 88.30(7) 1_455 1_564 ?
O3 Co C29 128.73(8) . 1_564 ?
O5 Co C29 30.30(7) 1_564 1_564 ?
N1 Co C29 139.16(9) . 1_564 ?
O7 Co C29 89.32(7) . 1_564 ?
N4 Co C29 86.94(8) 1_455 1_564 ?
O6 Co C29 30.71(7) 1_564 1_564 ?
C15 O3 Co 125.88(16) . . ?
C29 O5 Co 92.86(15) . 1_546 ?
C29 O6 Co 85.86(14) . 1_546 ?
Co O7 H7A 108.3 . . ?
Co O7 H7B 108.3 . . ?
H7A O7 H7B 107.5 . . ?
C1 N1 C5 117.9(2) . . ?
C1 N1 Co 120.61(17) . . ?
C5 N1 Co 121.48(19) . . ?
C7 N2 C6 122.8(2) . . ?
C7 N2 H2A 118.6 . . ?
C6 N2 H2A 118.6 . . ?
C8 N3 C9 122.0(2) . . ?
C8 N3 H3A 119.0 . . ?
C9 N3 H3A 119.0 . . ?
C13 N4 C14 117.4(2) . . ?
C13 N4 Co 123.00(17) . 1_655 ?
C14 N4 Co 119.51(17) . 1_655 ?
N1 C1 C2 123.5(2) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 C6 122.3(2) . . ?
C1 C2 C6 120.3(2) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3B 120.2 . . ?
C2 C3 H3B 120.2 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4B 120.3 . . ?
C3 C4 H4B 120.3 . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
N2 C6 C2 111.1(2) . . ?
N2 C6 H6A 109.4 . . ?
C2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C2 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O1 C7 N2 125.7(2) . . ?
O1 C7 C8 122.0(2) . . ?
N2 C7 C8 112.2(2) . . ?
O2 C8 N3 125.9(2) . . ?
O2 C8 C7 120.5(2) . . ?
N3 C8 C7 113.4(2) . . ?
N3 C9 C10 113.3(2) . . ?
N3 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N3 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C14 C10 C11 117.9(2) . . ?
C14 C10 C9 119.2(2) . . ?
C11 C10 C9 122.8(2) . . ?
C12 C11 C10 119.3(2) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 118.8(2) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
N4 C13 C12 122.7(2) . . ?
N4 C13 H13A 118.7 . . ?
C12 C13 H13A 118.7 . . ?
N4 C14 C10 123.8(2) . . ?
N4 C14 H14A 118.1 . . ?
C10 C14 H14A 118.1 . . ?
O4 C15 O3 125.0(2) . . ?
O4 C15 C16 117.6(2) . . ?
O3 C15 C16 117.4(2) . . ?
C17 C16 C21 118.4(2) . . ?
C17 C16 C15 121.5(2) . . ?
C21 C16 C15 120.1(2) . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 121.1(2) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C18 C19 C20 118.5(2) . . ?
C18 C19 C22 120.8(2) . . ?
C20 C19 C22 120.7(2) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 H21A 119.5 . . ?
C16 C21 H21A 119.5 . . ?
C19 C22 C23 115.9(2) . . ?
C19 C22 H22A 108.3 . . ?
C23 C22 H22A 108.3 . . ?
C19 C22 H22B 108.3 . . ?
C23 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C28 C23 C24 118.5(2) . . ?
C28 C23 C22 118.5(2) . . ?
C24 C23 C22 123.0(2) . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C25 C26 C27 118.7(2) . . ?
C25 C26 C29 122.8(2) . . ?
C27 C26 C29 118.5(2) . . ?
C28 C27 C26 120.9(2) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C23 120.8(2) . . ?
C27 C28 H28A 119.6 . . ?
C23 C28 H28A 119.6 . . ?
O5 C29 O6 120.1(2) . . ?
O5 C29 C26 119.1(2) . . ?
O6 C29 C26 120.8(2) . . ?
O5 C29 Co 56.84(13) . 1_546 ?
O6 C29 Co 63.43(13) . 1_546 ?
C26 C29 Co 172.97(18) . 1_546 ?
H8A O8 H8B 107.0 . . ?
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
Co O3 2.0652(17) . ?
Co O5 2.0921(18) 1_564 ?
Co N1 2.114(2) . ?
Co O7 2.1188(17) . ?
Co N4 2.136(2) 1_455 ?
Co O6 2.2381(17) 1_564 ?
Co C29 2.496(3) 1_564 ?
O1 C7 1.232(3) . ?
O2 C8 1.225(3) . ?
O3 C15 1.268(3) . ?
O4 C15 1.262(3) . ?
O5 C29 1.261(3) . ?
O6 C29 1.278(3) . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8500 . ?
N1 C1 1.338(3) . ?
N1 C5 1.344(3) . ?
N2 C7 1.327(3) . ?
N2 C6 1.461(3) . ?
N2 H2A 0.8600 . ?
N3 C8 1.331(3) . ?
N3 C9 1.450(3) . ?
N3 H3A 0.8600 . ?
N4 C13 1.340(3) . ?
N4 C14 1.352(3) . ?
C1 C2 1.391(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.386(4) . ?
C2 C6 1.514(4) . ?
C3 C4 1.377(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.377(4) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.532(3) . ?
C9 C10 1.520(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C14 1.375(3) . ?
C10 C11 1.390(4) . ?
C11 C12 1.384(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.390(3) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.495(3) . ?
C16 C17 1.388(3) . ?
C16 C21 1.400(3) . ?
C17 C18 1.385(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.389(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.397(3) . ?
C19 C22 1.505(3) . ?
C20 C21 1.378(3) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.516(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.391(3) . ?
C23 C24 1.396(4) . ?
C24 C25 1.390(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.391(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.397(4) . ?
C26 C29 1.493(4) . ?
C27 C28 1.378(4) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8500 . ?
