#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:16:16 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263672 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/99/1559947.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_1559947
loop_
_publ_author_name
'Ding, Bowen'
'Chan, Bun'
'Proschogo, Nicholas'
'Solomon, Marcello B.'
'Kepert, Cameron J.'
'D'Alessandro, Deanna M.'
_publ_section_title
;
 A cofacial metal--organic framework based photocathode for carbon dioxide
 reduction
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3608
_journal_page_last               3614
_journal_paper_doi               10.1039/D0SC04691D
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C30 H14 Cd N4 O8 S'
_chemical_formula_sum            'C30 H14 Cd N4 O8 S'
_chemical_formula_weight         702.91
_chemical_name_systematic        csiMOF-6
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-01 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.99360(10)
_cell_length_b                   19.87250(10)
_cell_length_c                   20.0366(3)
_cell_measurement_reflns_used    42676
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.8240
_cell_measurement_theta_min      4.0470
_cell_volume                     5173.76(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            148364
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.430
_diffrn_reflns_theta_min         7.506
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.043
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.902
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         5368
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1163P)²+2.8263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4689
_reflns_number_total             5368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04691d2.cif
_cod_data_source_block           dmd17bd5_a_sq3
_cod_depositor_comments
'Adding full bibliography for 1559946--1559947.cif.'
_cod_database_code               1559947
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, 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
Cd01 Cd 0.86323(3) 0.53782(2) 0.500000 0.04416(17) Uani 1 2 d S T P A .
S11 S 0.73434(10) 0.78154(6) 0.500000 0.0538(4) Uani 1 2 d S T P . .
O14 O 0.7089(3) 0.92930(17) 0.500000 0.0570(10) Uani 1 2 d S T P . .
O13 O 0.5395(3) 0.93243(15) 0.500000 0.0544(10) Uani 1 2 d S T P . .
O12 O 0.8249(3) 0.64914(19) 0.500000 0.0689(13) Uani 1 2 d S TU P A .
O11 O 0.6860(3) 0.58765(19) 0.500000 0.0846(16) Uani 1 2 d S TU P A .
N1 N 0.8641(4) 0.5403(2) 0.3851(3) 0.0745(13) Uani 1 1 d . . . . .
C16 C 0.6253(4) 0.9003(3) 0.500000 0.0524(14) Uani 1 2 d S T P . .
C15 C 0.6208(4) 0.8260(3) 0.500000 0.0549(14) Uani 1 2 d S T P . .
C12 C 0.6695(4) 0.7064(3) 0.500000 0.0624(17) Uani 1 2 d S T P A .
C11 C 0.7287(5) 0.6436(3) 0.500000 0.0618(16) Uani 1 2 d S T P . .
C14 C 0.5378(5) 0.7849(3) 0.500000 0.087(2) Uani 1 2 d S TU P A .
H14 H 0.468507 0.800059 0.500000 0.104 Uiso 1 2 calc R U P . .
C13 C 0.5676(6) 0.7160(3) 0.500000 0.095(3) Uani 1 2 d S TU P . .
H13 H 0.519410 0.680067 0.500000 0.114 Uiso 1 2 calc R U P A .
C3 C 0.8574(7) 0.5451(7) 0.2484(4) 0.128(4) Uani 1 1 d . . . . .
C1B C 0.863(2) 0.4920(18) 0.3456(16) 0.1322(14) Uiso 0.391(10) 1 d . U P A 1
H1B H 0.863241 0.448645 0.365567 0.159 Uiso 0.391(10) 1 calc R U P A 1
C2B C 0.862(2) 0.4927(18) 0.2759(17) 0.1322(14) Uiso 0.391(10) 1 d . U P A 1
H2B H 0.864055 0.451871 0.251226 0.159 Uiso 0.391(10) 1 calc R U P A 1
C4B C 0.8617(18) 0.6097(16) 0.2842(15) 0.1322(14) Uiso 0.391(10) 1 d . U P A 1
H4B H 0.862766 0.651413 0.261127 0.159 Uiso 0.391(10) 1 calc R U P A 1
C5B C 0.8644(18) 0.6063(15) 0.3562(15) 0.1322(14) Uiso 0.391(10) 1 d . U P A 1
H5B H 0.866315 0.645734 0.382937 0.159 Uiso 0.391(10) 1 calc R U P A 1
C1A C 0.8045(14) 0.4975(10) 0.3500(9) 0.1322(14) Uiso 0.609(10) 1 d . U P A 2
H1A H 0.763205 0.466013 0.373572 0.159 Uiso 0.609(10) 1 calc R U P A 2
C2A C 0.8012(15) 0.4977(10) 0.2795(9) 0.1322(14) Uiso 0.609(10) 1 d . U P A 2
H2A H 0.761322 0.465904 0.255339 0.159 Uiso 0.609(10) 1 calc R U P A 2
C4A C 0.9264(14) 0.5769(9) 0.2783(9) 0.1322(14) Uiso 0.609(10) 1 d . U P A 2
H4A H 0.976713 0.601591 0.254127 0.159 Uiso 0.609(10) 1 calc R U P A 2
C5A C 0.9278(14) 0.5751(9) 0.3504(8) 0.1322(14) Uiso 0.609(10) 1 d . U P A 2
H5A H 0.978302 0.600943 0.373138 0.159 Uiso 0.609(10) 1 calc R U P A 2
O21A O 0.8748(11) 0.4262(10) 0.1739(10) 0.170(3) Uiso 0.537(5) 1 d . U P A 3
O22A O 0.8420(9) 0.6506(9) 0.1730(9) 0.170(3) Uiso 0.537(5) 1 d . U P A 3
N21A N 0.8492(10) 0.5312(7) 0.1749(8) 0.103(3) Uiso 0.537(5) 1 d . U P A 3
C21A C 0.8499(7) 0.5966(12) 0.1452(10) 0.1322(14) Uiso 0.537(5) 1 d D U P A 3
C22A C 0.8701(13) 0.4796(13) 0.1445(10) 0.1322(14) Uiso 0.537(5) 1 d D U P A 3
C93A C 0.8511(11) 0.6607(11) 0.0382(10) 0.1322(14) Uiso 0.537(5) 1 d . U P A 3
H23A H 0.849432 0.701470 0.062824 0.159 Uiso 0.537(5) 1 calc R U P A 3
C24A C 0.8667(13) 0.4755(9) 0.0728(9) 0.1322(14) Uiso 0.537(5) 1 d D U P A 3
C25A C 0.8537(12) 0.5972(10) 0.0707(9) 0.1322(14) Uiso 0.537(5) 1 d D U P A 3
C26A C 0.8525(14) 0.5337(8) 0.0346(11) 0.1322(14) Uiso 0.537(5) 1 d D U P A 3
C27A C 0.8705(11) 0.4163(10) 0.0336(10) 0.1322(14) Uiso 0.537(5) 1 d D U P A 3
H27A H 0.873159 0.374159 0.056009 0.159 Uiso 0.537(5) 1 calc R U P A 3
O21B O 0.6863(17) 0.5316(7) 0.1764(10) 0.170(3) Uiso 0.463(5) 1 d . U P A 4
O22B O 1.0233(15) 0.5894(7) 0.1731(9) 0.170(3) Uiso 0.463(5) 1 d . U P A 4
N21B N 0.8677(11) 0.5628(8) 0.1764(8) 0.103(3) Uiso 0.463(5) 1 d . U P A 4
C21B C 0.9402(18) 0.5763(6) 0.1449(10) 0.1322(14) Uiso 0.463(5) 1 d D U P A 4
C22B C 0.7662(18) 0.5512(10) 0.1452(10) 0.1322(14) Uiso 0.463(5) 1 d D U P A 4
C93B C 1.0313(14) 0.5943(9) 0.0343(9) 0.1322(14) Uiso 0.463(5) 1 d D U P A 4
H23B H 1.094769 0.601663 0.056616 0.159 Uiso 0.463(5) 1 calc R U P A 4
C24B C 0.7665(16) 0.5508(9) 0.0712(9) 0.1322(14) Uiso 0.463(5) 1 d D U P A 4
C25B C 0.9422(14) 0.5839(10) 0.0735(8) 0.1322(14) Uiso 0.463(5) 1 d D U P A 4
C26B C 0.8581(13) 0.5664(12) 0.0334(11) 0.1322(14) Uiso 0.463(5) 1 d D U P A 4
C27B C 0.6593(17) 0.5309(9) 0.0383(12) 0.1322(14) Uiso 0.463(5) 1 d . U P A 4
H27B H 0.600152 0.519895 0.063908 0.159 Uiso 0.463(5) 1 calc R U P A 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
O12 Cd01 N1 88.85(11) . . ?
O12 Cd01 N1 88.85(11) . 6_556 ?
N1 Cd01 N1 177.5(2) . 6_556 ?
O12 Cd01 O14 143.83(15) . 3_646 ?
N1 Cd01 O14 91.24(12) . 3_646 ?
N1 Cd01 O14 91.24(12) 6_556 3_646 ?
O12 Cd01 O13 88.21(14) . 7_675 ?
N1 Cd01 O13 89.43(12) . 7_675 ?
N1 Cd01 O13 89.43(12) 6_556 7_675 ?
O14 Cd01 O13 127.96(12) 3_646 7_675 ?
O12 Cd01 O13 161.57(14) . 3_646 ?
N1 Cd01 O13 90.92(10) . 3_646 ?
N1 Cd01 O13 90.92(10) 6_556 3_646 ?
O14 Cd01 O13 54.60(13) 3_646 3_646 ?
O13 Cd01 O13 73.36(12) 7_675 3_646 ?
O12 Cd01 O11 54.06(14) . . ?
N1 Cd01 O11 89.76(11) . . ?
N1 Cd01 O11 89.76(11) 6_556 . ?
O14 Cd01 O11 89.77(14) 3_646 . ?
O13 Cd01 O11 142.26(12) 7_675 . ?
O13 Cd01 O11 144.37(13) 3_646 . ?
O12 Cd01 C11 27.07(16) . . ?
N1 Cd01 C11 89.22(10) . . ?
N1 Cd01 C11 89.22(10) 6_556 . ?
O14 Cd01 C11 116.76(15) 3_646 . ?
O13 Cd01 C11 115.27(15) 7_675 . ?
O13 Cd01 C11 171.36(15) 3_646 . ?
O11 Cd01 C11 26.99(15) . . ?
O12 Cd01 C16 170.45(15) . 3_646 ?
N1 Cd01 C16 91.22(11) . 3_646 ?
N1 Cd01 C16 91.22(11) 6_556 3_646 ?
O14 Cd01 C16 26.62(14) 3_646 3_646 ?
O13 Cd01 C16 101.34(13) 7_675 3_646 ?
O13 Cd01 C16 27.98(13) 3_646 3_646 ?
O11 Cd01 C16 116.39(14) . 3_646 ?
C11 Cd01 C16 143.38(16) . 3_646 ?
C12 S11 C15 91.5(3) . . ?
C16 O14 Cd01 94.4(3) . 3_656 ?
C16 O13 Cd01 164.7(3) . 7_575 ?
C16 O13 Cd01 88.7(3) . 3_656 ?
Cd01 O13 Cd01 106.63(12) 7_575 3_656 ?
C11 O12 Cd01 97.6(3) . . ?
C11 O11 Cd01 86.8(3) . . ?
C5A N1 C1A 115.3(12) . . ?
C1B N1 C5B 117(2) . . ?
C1B N1 Cd01 128.3(16) . . ?
C5A N1 Cd01 123.8(9) . . ?
C1A N1 Cd01 120.3(9) . . ?
C5B N1 Cd01 115.1(13) . . ?
O14 C16 O13 122.3(5) . . ?
O14 C16 C15 120.2(5) . . ?
O13 C16 C15 117.5(5) . . ?
O14 C16 Cd01 58.9(3) . 3_656 ?
O13 C16 Cd01 63.3(3) . 3_656 ?
C15 C16 Cd01 179.1(4) . 3_656 ?
C14 C15 C16 129.5(5) . . ?
C14 C15 S11 111.9(4) . . ?
C16 C15 S11 118.7(4) . . ?
C13 C12 C11 129.8(5) . . ?
C13 C12 S11 111.2(4) . . ?
C11 C12 S11 118.9(4) . . ?
O11 C11 O12 121.5(5) . . ?
O11 C11 C12 121.8(5) . . ?
O12 C11 C12 116.6(5) . . ?
O11 C11 Cd01 66.3(3) . . ?
O12 C11 Cd01 55.3(3) . . ?
C12 C11 Cd01 171.9(4) . . ?
C15 C14 C13 111.4(6) . . ?
C15 C14 H14 124.3 . . ?
C13 C14 H14 124.3 . . ?
C12 C13 C14 114.0(6) . . ?
C12 C13 H13 123.0 . . ?
C14 C13 H13 123.0 . . ?
C4A C3 C2A 121.5(14) . . ?
C2B C3 C4B 123(2) . . ?
N1 C1B C2B 129(3) . . ?
N1 C1B H1B 115.5 . . ?
C2B C1B H1B 115.5 . . ?
C3 C2B C1B 118(3) . . ?
C3 C2B H2B 120.8 . . ?
C1B C2B H2B 120.8 . . ?
C5B C4B C3 117(2) . . ?
C5B C4B H4B 121.7 . . ?
C3 C4B H4B 121.7 . . ?
N1 C5B C4B 116(2) . . ?
N1 C5B H5B 121.8 . . ?
C4B C5B H5B 121.8 . . ?
N1 C1A C2A 122.5(17) . . ?
N1 C1A H1A 118.8 . . ?
C2A C1A H1A 118.8 . . ?
C3 C2A C1A 116.6(17) . . ?
C3 C2A H2A 121.7 . . ?
C1A C2A H2A 121.7 . . ?
C3 C4A C5A 118.4(16) . . ?
C3 C4A H4A 120.8 . . ?
C5A C4A H4A 120.8 . . ?
N1 C5A C4A 123.2(16) . . ?
N1 C5A H5A 118.4 . . ?
C4A C5A H5A 118.4 . . ?
C22A N21A C21A 124(2) . . ?
C22A N21A C3 128.8(16) . . ?
C21A N21A C3 103.9(13) . . ?
O22A C21A N21A 128(2) . . ?
O22A C21A C25A 117(2) . . ?
N21A C21A C25A 115.0(18) . . ?
O21A C22A N21A 120(2) . . ?
O21A C22A C24A 116(2) . . ?
N21A C22A C24A 122(2) . . ?
C25A C93A H23A 121.3 . . ?
C93A C93A H23A 121.3 6 . ?
C26A C24A C27A 112.9(17) . . ?
C26A C24A C22A 120.2(18) . . ?
C27A C24A C22A 126.8(19) . . ?
C93A C25A C26A 122.8(17) . . ?
C93A C25A C21A 117.7(17) . . ?
C26A C25A C21A 119.4(19) . . ?
C26A C26A C24A 123.2(10) 6 . ?
C26A C26A C25A 119.8(11) 6 . ?
C24A C26A C25A 116.3(19) . . ?
C27A C27A C24A 123.7(12) 6 . ?
C27A C27A H27A 118.2 6 . ?
C24A C27A H27A 118.2 . . ?
C21B N21B C22B 122(2) . . ?
C21B N21B C3 130.6(16) . . ?
C22B N21B C3 107.0(13) . . ?
N21B C21B O22B 120(2) . . ?
N21B C21B C25B 125(2) . . ?
O22B C21B C25B 114(2) . . ?
O21B C22B N21B 125(2) . . ?
O21B C22B C24B 119(2) . . ?
N21B C22B C24B 114.9(19) . . ?
C93B C93B C25B 123.7(11) 6 . ?
C93B C93B H23B 118.1 6 . ?
C25B C93B H23B 118.1 . . ?
C26B C24B C22B 122(2) . . ?
C26B C24B C27B 123.8(17) . . ?
C22B C24B C27B 114.4(18) . . ?
C26B C25B C93B 110.9(16) . . ?
C26B C25B C21B 122.0(18) . . ?
C93B C25B C21B 125.6(19) . . ?
C26B C26B C25B 125.0(10) 6 . ?
C26B C26B C24B 121.7(11) 6 . ?
C25B C26B C24B 113.3(18) . . ?
C27B C27B C24B 114.5(11) 6 . ?
C27B C27B H27B 122.7 6 . ?
C24B C27B H27B 122.7 . . ?
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
Cd01 O12 2.267(4) . ?
Cd01 N1 2.303(5) . ?
Cd01 N1 2.303(5) 6_556 ?
Cd01 O14 2.352(3) 3_646 ?
Cd01 O13 2.366(4) 7_675 ?
Cd01 O13 2.446(3) 3_646 ?
Cd01 O11 2.506(4) . ?
Cd01 C11 2.734(5) . ?
Cd01 C16 2.737(5) 3_646 ?
S11 C12 1.714(6) . ?
S11 C15 1.720(5) . ?
O14 C16 1.230(6) . ?
O13 C16 1.284(6) . ?
O12 C11 1.255(7) . ?
O11 C11 1.243(7) . ?
N1 C1B 1.25(3) . ?
N1 C5A 1.284(17) . ?
N1 C1A 1.348(19) . ?
N1 C5B 1.43(3) . ?
C16 C15 1.477(7) . ?
C15 C14 1.353(9) . ?
C12 C13 1.338(9) . ?
C12 C11 1.466(7) . ?
C14 C13 1.422(8) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C3 C2B 1.18(3) . ?
C3 C4A 1.249(19) . ?
C3 C2A 1.34(2) . ?
C3 C4B 1.47(3) . ?
C3 N21B 1.491(19) . ?
C3 N21A 1.503(17) . ?
C1B C2B 1.40(4) . ?
C1B H1B 0.9500 . ?
C2B H2B 0.9500 . ?
C4B C5B 1.44(4) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
C1A C2A 1.41(2) . ?
C1A H1A 0.9500 . ?
C2A H2A 0.9500 . ?
C4A C5A 1.45(2) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
O21A C22A 1.21(3) . ?
O22A C21A 1.21(2) . ?
N21A C22A 1.22(2) . ?
N21A C21A 1.43(3) . ?
C21A C25A 1.493(15) . ?
C22A C24A 1.439(15) . ?
C93A C25A 1.42(3) . ?
C93A C93A 1.53(4) 6 ?
C93A H23A 0.9500 . ?
C24A C26A 1.399(15) . ?
C24A C27A 1.416(10) . ?
C25A C26A 1.454(14) . ?
C26A C26A 1.39(4) 6 ?
C27A C27A 1.35(4) 6 ?
C27A H27A 0.9500 . ?
O21B C22B 1.27(3) . ?
O22B C21B 1.25(2) . ?
N21B C21B 1.16(2) . ?
N21B C22B 1.48(3) . ?
C21B C25B 1.440(15) . ?
C22B C24B 1.482(15) . ?
C93B C93B 1.37(4) 6 ?
C93B C25B 1.414(9) . ?
C93B H23B 0.9500 . ?
C24B C26B 1.445(15) . ?
C24B C27B 1.59(3) . ?
C25B C26B 1.400(14) . ?
C26B C26B 1.34(4) 6 ?
C27B C27B 1.53(5) 6 ?
C27B H27B 0.9500 . ?
