#------------------------------------------------------------------------------
#$Date: 2022-04-01 01:37:38 +0300 (Fri, 01 Apr 2022) $
#$Revision: 274181 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/47/7244704.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_7244704
loop_
_publ_author_name
'Chahine, Ali'
'Chaffee, Alan L.'
'Knowles, Gregory P.'
'Turner, David Roger'
'Batten, Stuart R.'
_publ_section_title
;
 Highly Connected Framework Materials from Flexible Tetra-Isophthalate
 Ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00269H
_journal_year                    2022
_chemical_formula_moiety         '2(Cl), C42 H40 N2 O16'
_chemical_formula_sum            'C42 H40 Cl2 N2 O16'
_chemical_formula_weight         899.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-11-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6830(17)
_cell_length_b                   22.176(4)
_cell_length_c                   11.103(2)
_cell_measurement_reflns_used    3720
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      1.837
_cell_volume                     2032.7(7)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26829
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.837
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.4342
_exptl_transmission_factor_min   0.3945
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0661P)²+1.4799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3720
_reflns_number_total             4130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00269h2.cif
_cod_data_source_block           L4anhydrous
_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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2032.8(8)
_cod_database_code               7244704
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All N(H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.84 with sigma of 0.0001
 N1-H1
 0.88 with sigma of 0.0001
3.a Ternary CH refined with riding coordinates:
 C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C15(H15), C18(H18), C20(H20)
3.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4), O7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cl1 Cl 0.93114(6) 0.92195(2) 0.33616(5) 0.02951(15) Uani 1 1 d . . . . .
O1 O 1.00646(15) 0.78417(5) 0.55888(12) 0.0226(3) Uani 1 1 d . . . . .
O2 O 0.80176(19) 0.85026(7) 0.50509(17) 0.0399(4) Uani 1 1 d . . . . .
H2 H 0.858858 0.866468 0.465315 0.060 Uiso 1 1 calc R U . . .
O3 O 0.37679(18) 0.84729(6) 0.70305(16) 0.0357(4) Uani 1 1 d . . . . .
O4 O 0.33079(15) 0.76230(6) 0.79492(13) 0.0250(3) Uani 1 1 d . . . . .
H4 H 0.262855 0.783943 0.814569 0.037 Uiso 1 1 calc R U . . .
O5 O 0.33376(18) 0.41198(6) 0.72634(16) 0.0371(4) Uani 1 1 d D . . . .
H5 H 0.2705(5) 0.3885(2) 0.7474(6) 0.056 Uiso 1 1 d D U . . .
O6 O 0.37963(16) 0.32591(6) 0.63788(13) 0.0260(3) Uani 1 1 d . . . . .
O7 O 0.82496(17) 0.31273(6) 0.47429(14) 0.0277(3) Uani 1 1 d . . . . .
H7 H 0.887462 0.293460 0.443802 0.041 Uiso 1 1 calc R U . . .
O8 O 0.98142(17) 0.39152(6) 0.45874(15) 0.0326(3) Uani 1 1 d . . . . .
N1 N 0.77237(15) 0.57445(6) 0.81363(12) 0.0128(3) Uani 1 1 d D . . . .
H1 H 0.6772(3) 0.5751(9) 0.8262(5) 0.019 Uiso 1 1 d D U . . .
C1 C 0.8752(2) 0.80146(8) 0.56311(18) 0.0222(4) Uani 1 1 d . . . . .
C2 C 0.7814(2) 0.76997(7) 0.63630(16) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.6381(2) 0.79441(8) 0.64649(16) 0.0193(3) Uani 1 1 d . . . . .
H3 H 0.596516 0.830868 0.603845 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5563(2) 0.76524(7) 0.71927(16) 0.0185(3) Uani 1 1 d . . . . .
C5 C 0.4113(2) 0.79515(8) 0.73753(17) 0.0225(4) Uani 1 1 d . . . . .
C6 C 0.6170(2) 0.71222(7) 0.78378(16) 0.0188(3) Uani 1 1 d . . . . .
H6 H 0.560135 0.692412 0.832998 0.023 Uiso 1 1 calc R U . . .
C7 C 0.7623(2) 0.68844(7) 0.77542(16) 0.0169(3) Uani 1 1 d . . . . .
C8 C 0.8431(2) 0.71723(7) 0.70120(16) 0.0189(3) Uani 1 1 d . . . . .
H8 H 0.941214 0.700720 0.694811 0.023 Uiso 1 1 calc R U . . .
C9 C 0.8427(2) 0.63620(7) 0.85774(16) 0.0177(3) Uani 1 1 d . . . . .
H9A H 0.836481 0.643101 0.944194 0.021 Uiso 1 1 calc R U . . .
H9B H 0.958790 0.635912 0.863426 0.021 Uiso 1 1 calc R U . . .
C10 C 0.87232(18) 0.52535(7) 0.89724(14) 0.0118(3) Uani 1 1 d . . . . .
H10 H 0.819471 0.486017 0.864554 0.014 Uiso 1 1 calc R U . . .
C11 C 0.86875(19) 0.53178(7) 1.03331(15) 0.0144(3) Uani 1 1 d . . . . .
H11A H 0.755250 0.533529 1.034377 0.017 Uiso 1 1 calc R U . . .
H11B H 0.923813 0.569535 1.070902 0.017 Uiso 1 1 calc R U . . .
C12 C 1.04484(19) 0.52260(7) 0.88962(15) 0.0143(3) Uani 1 1 d . . . . .
H12A H 1.103589 0.560174 0.924126 0.017 Uiso 1 1 calc R U . . .
H12B H 1.042305 0.518461 0.800243 0.017 Uiso 1 1 calc R U . . .
C13 C 0.7470(2) 0.56470(7) 0.67358(15) 0.0159(3) Uani 1 1 d . . . . .
H13A H 0.659266 0.591567 0.623803 0.019 Uiso 1 1 calc R U . . .
H13B H 0.847337 0.575716 0.654283 0.019 Uiso 1 1 calc R U . . .
C14 C 0.70345(19) 0.49997(7) 0.63404(14) 0.0149(3) Uani 1 1 d . . . . .
C15 C 0.57211(19) 0.47212(7) 0.65930(15) 0.0164(3) Uani 1 1 d . . . . .
H15 H 0.505291 0.494526 0.696491 0.020 Uiso 1 1 calc R U . . .
C16 C 0.5397(2) 0.41146(8) 0.62975(15) 0.0170(3) Uani 1 1 d . . . . .
C17 C 0.4087(2) 0.37925(8) 0.66426(16) 0.0205(4) Uani 1 1 d . . . . .
C18 C 0.6338(2) 0.37850(8) 0.57188(16) 0.0181(3) Uani 1 1 d . . . . .
H18 H 0.610651 0.337162 0.551900 0.022 Uiso 1 1 calc R U . . .
C19 C 0.7620(2) 0.40643(8) 0.54342(15) 0.0183(3) Uani 1 1 d . . . . .
C20 C 0.7974(2) 0.46706(8) 0.57528(15) 0.0175(3) Uani 1 1 d . . . . .
H20 H 0.885666 0.485946 0.556835 0.021 Uiso 1 1 calc R U . . .
C21 C 0.8682(2) 0.37060(8) 0.48637(17) 0.0224(4) 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'
Cl Cl 0.1484 0.1585 '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
C1 O2 H2 109.5 . . ?
C5 O4 H4 109.5 . . ?
C17 O5 H5 106.1(5) . . ?
C21 O7 H7 109.5 . . ?
C9 N1 H1 103.8(12) . . ?
C10 N1 H1 107.6(10) . . ?
C10 N1 C9 110.69(12) . . ?
C13 N1 H1 108.7(4) . . ?
C13 N1 C9 112.06(12) . . ?
C13 N1 C10 113.50(12) . . ?
O1 C1 O2 123.81(16) . . ?
O1 C1 C2 123.35(16) . . ?
O2 C1 C2 112.83(15) . . ?
C3 C2 C1 120.95(15) . . ?
C8 C2 C1 119.25(15) . . ?
C8 C2 C3 119.69(15) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.76(15) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.51(15) . . ?
C3 C4 C6 120.75(15) . . ?
C6 C4 C5 120.44(15) . . ?
O3 C5 O4 124.31(16) . . ?
O3 C5 C4 120.79(16) . . ?
O4 C5 C4 114.88(15) . . ?
C4 C6 H6 120.3 . . ?
C4 C6 C7 119.38(15) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C9 120.56(15) . . ?
C8 C7 C6 119.83(15) . . ?
C8 C7 C9 119.22(15) . . ?
C2 C8 C7 120.57(15) . . ?
C2 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N1 C9 H9A 108.4 . . ?
N1 C9 H9B 108.4 . . ?
C7 C9 N1 115.69(13) . . ?
C7 C9 H9A 108.4 . . ?
C7 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
N1 C10 H10 107.0 . . ?
N1 C10 C11 110.80(12) . . ?
N1 C10 C12 112.32(12) . . ?
C11 C10 H10 107.0 . . ?
C11 C10 C12 112.29(13) . . ?
C12 C10 H10 107.0 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C10 C11 C12 108.80(12) . 3_767 ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 3_767 . ?
C12 C11 H11B 109.9 3_767 . ?
C10 C12 C11 108.61(12) . 3_767 ?
C10 C12 H12A 110.0 . . ?
C10 C12 H12B 110.0 . . ?
C11 C12 H12A 110.0 3_767 . ?
C11 C12 H12B 110.0 3_767 . ?
H12A C12 H12B 108.3 . . ?
N1 C13 H13A 109.2 . . ?
N1 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 N1 112.10(12) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C15 C14 C13 120.40(14) . . ?
C20 C14 C13 120.05(14) . . ?
C20 C14 C15 119.52(15) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.80(15) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 121.15(15) . . ?
C15 C16 C18 120.71(15) . . ?
C18 C16 C17 118.09(15) . . ?
O5 C17 C16 114.48(15) . . ?
O6 C17 O5 124.29(16) . . ?
O6 C17 C16 121.21(15) . . ?
C16 C18 H18 120.1 . . ?
C16 C18 C19 119.72(16) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 119.84(15) . . ?
C18 C19 C21 120.00(15) . . ?
C20 C19 C21 120.04(15) . . ?
C14 C20 C19 120.37(15) . . ?
C14 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
O7 C21 C19 111.22(15) . . ?
O8 C21 O7 124.76(16) . . ?
O8 C21 C19 123.98(16) . . ?
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
O1 C1 1.217(2) . ?
O2 H2 0.8400 . ?
O2 C1 1.318(2) . ?
O3 C5 1.226(2) . ?
O4 H4 0.8400 . ?
O4 C5 1.304(2) . ?
O5 H5 0.84000(17) . ?
O5 C17 1.305(2) . ?
O6 C17 1.226(2) . ?
O7 H7 0.8400 . ?
O7 C21 1.332(2) . ?
O8 C21 1.209(2) . ?
N1 H1 0.8800(2) . ?
N1 C9 1.517(2) . ?
N1 C10 1.5171(19) . ?
N1 C13 1.517(2) . ?
C1 C2 1.490(2) . ?
C2 C3 1.393(2) . ?
C2 C8 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(2) . ?
C4 C5 1.491(2) . ?
C4 C6 1.393(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(2) . ?
C7 C8 1.392(2) . ?
C7 C9 1.507(2) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 1.0000 . ?
C10 C11 1.527(2) . ?
C10 C12 1.528(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(2) 3_767 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(2) . ?
C14 C15 1.400(2) . ?
C14 C20 1.397(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(2) . ?
C16 C17 1.490(2) . ?
C16 C18 1.393(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(2) . ?
C19 C20 1.400(2) . ?
C19 C21 1.498(2) . ?
C20 H20 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 Cl1 0.84 2.13 2.9347(15) 161.4 . yes
O4 H4 O6 0.84 1.76 2.5941(18) 176.6 2_556 yes
O5 H5 O3 0.8400(2) 1.792(2) 2.6273(19) 172.4(7) 2_546 yes
O7 H7 O1 0.84 1.96 2.6889(18) 145.0 3_766 yes
N1 H1 Cl1 0.8800(2) 2.1741(14) 3.0507(14) 174.0(6) 4_576 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 174.63(17) . . . . ?
O1 C1 C2 C8 -1.6(3) . . . . ?
O2 C1 C2 C3 -4.6(3) . . . . ?
O2 C1 C2 C8 179.17(17) . . . . ?
N1 C10 C11 C12 173.76(12) . . . 3_767 ?
N1 C10 C12 C11 -174.69(12) . . . 3_767 ?
N1 C13 C14 C15 54.47(19) . . . . ?
N1 C13 C14 C20 -123.64(16) . . . . ?
C1 C2 C3 C4 -177.58(16) . . . . ?
C1 C2 C8 C7 176.81(16) . . . . ?
C2 C3 C4 C5 174.77(16) . . . . ?
C2 C3 C4 C6 0.9(3) . . . . ?
C3 C2 C8 C7 0.5(3) . . . . ?
C3 C4 C5 O3 -9.1(3) . . . . ?
C3 C4 C5 O4 172.83(16) . . . . ?
C3 C4 C6 C7 0.3(3) . . . . ?
C4 C6 C7 C8 -1.2(3) . . . . ?
C4 C6 C7 C9 171.60(15) . . . . ?
C5 C4 C6 C7 -173.41(16) . . . . ?
C6 C4 C5 O3 164.79(19) . . . . ?
C6 C4 C5 O4 -13.3(3) . . . . ?
C6 C7 C8 C2 0.8(3) . . . . ?
C6 C7 C9 N1 79.6(2) . . . . ?
C8 C2 C3 C4 -1.3(3) . . . . ?
C8 C7 C9 N1 -107.59(17) . . . . ?
C9 N1 C10 C11 62.82(16) . . . . ?
C9 N1 C10 C12 -63.66(16) . . . . ?
C9 N1 C13 C14 170.53(12) . . . . ?
C9 C7 C8 C2 -172.09(15) . . . . ?
C10 N1 C9 C7 174.97(13) . . . . ?
C10 N1 C13 C14 44.24(17) . . . . ?
C11 C10 C12 C11 59.64(17) . . . 3_767 ?
C12 C10 C11 C12 -59.75(17) . . . 3_767 ?
C13 N1 C9 C7 47.17(18) . . . . ?
C13 N1 C10 C11 -170.17(12) . . . . ?
C13 N1 C10 C12 63.35(16) . . . . ?
C13 C14 C15 C16 -175.90(14) . . . . ?
C13 C14 C20 C19 177.23(15) . . . . ?
C14 C15 C16 C17 175.31(15) . . . . ?
C14 C15 C16 C18 -1.8(2) . . . . ?
C15 C14 C20 C19 -0.9(2) . . . . ?
C15 C16 C17 O5 -2.0(2) . . . . ?
C15 C16 C17 O6 179.73(17) . . . . ?
C15 C16 C18 C19 0.1(3) . . . . ?
C16 C18 C19 C20 1.2(3) . . . . ?
C16 C18 C19 C21 177.33(15) . . . . ?
C17 C16 C18 C19 -177.12(15) . . . . ?
C18 C16 C17 O5 175.20(16) . . . . ?
C18 C16 C17 O6 -3.0(3) . . . . ?
C18 C19 C20 C14 -0.8(2) . . . . ?
C18 C19 C21 O7 -2.3(2) . . . . ?
C18 C19 C21 O8 179.81(18) . . . . ?
C20 C14 C15 C16 2.2(2) . . . . ?
C20 C19 C21 O7 173.84(16) . . . . ?
C20 C19 C21 O8 -4.1(3) . . . . ?
C21 C19 C20 C14 -176.94(15) . . . . ?
