#------------------------------------------------------------------------------
#$Date: 2023-01-04 01:34:16 +0200 (Wed, 04 Jan 2023) $
#$Revision: 280082 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/60/7246066.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_7246066
loop_
_publ_author_name
'He, Yuan-Chun'
'Yu, Hao-Long'
'Zhao, Kai-Yang'
'Wang, Yao'
'Geng, Chang-Sheng'
'Wu, Shuang'
'Yang, Hong-Kun'
'Zhao, Fang-Hua'
_publ_section_title
;
 Three new Zn(ii) coordination polymers for highly selective and sensitive
 detection of Fe3+
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              328
_journal_page_last               336
_journal_paper_doi               10.1039/D2CE01382G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C16 H12 O9 Zn2, 0.5(O)'
_chemical_formula_sum            'C16 H13 N0 O9.5 Zn2'
_chemical_formula_weight         488.00
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-05 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                104.4760(10)
_cell_angle_beta                 91.4000(10)
_cell_angle_gamma                94.0910(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1877(3)
_cell_length_b                   10.8583(4)
_cell_length_c                   12.6345(5)
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.84
_cell_measurement_theta_min      28.25
_cell_volume                     951.42(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0165
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26482
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         2.844
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0824 before and 0.0316 after correction.
The Ratio of minimum to maximum transmission is 0.7424.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5536
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0526P)²+1.5953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3366
_reflns_number_total             3471
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01382g2.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C16 H13 N0 O9.50 Zn2'
_cod_database_code               7246066
_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_max   0.590
_shelx_estimated_absorpt_t_min   0.555
_olex2_refinement_description
;
1. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.85 with sigma of 0.01
 O8-H8
 0.85 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(O2WB) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2WA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(O2WA)=0.5*(1-FVAR(2))
 Sof(O2WB)=0.5*FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Zn1 Zn 0.97751(4) 0.84860(3) -0.03951(2) 0.02066(11) Uani 1 1 d . . . . .
Zn2 Zn 0.33297(4) 0.95608(3) 0.86409(2) 0.02079(11) Uani 1 1 d . . . . .
O1 O -0.1072(3) 0.80765(19) 0.79908(15) 0.0280(4) Uani 1 1 d . . . . .
O1W O 0.5962(3) 0.9604(2) 0.7940(2) 0.0389(5) Uani 1 1 d D . . . .
O2 O 0.1671(3) 0.8619(2) 0.73783(17) 0.0386(5) Uani 1 1 d . . . . .
O3 O 0.5653(3) 0.19971(19) 0.0998(2) 0.0352(5) Uani 1 1 d . . . . .
O4 O 0.8406(3) 0.29410(19) 0.0723(2) 0.0345(5) Uani 1 1 d . . . . .
O5 O 0.8450(3) 0.74660(19) 0.04675(19) 0.0349(5) Uani 1 1 d . . . . .
O6 O 0.6561(4) 0.8687(2) 0.1569(2) 0.0449(6) Uani 1 1 d . . . . .
O7 O 0.1858(3) 0.6272(3) 0.35896(19) 0.0529(7) Uani 1 1 d . . . . .
O8 O 0.1834(3) 0.99207(17) 0.99987(15) 0.0223(4) Uani 1 1 d D . . . .
C1 C 0.0070(4) 0.8061(3) 0.7238(2) 0.0247(5) Uani 1 1 d . . . . .
C2 C -0.0517(4) 0.7321(3) 0.6099(2) 0.0267(6) Uani 1 1 d . . . . .
C3 C -0.2356(4) 0.6848(3) 0.5800(2) 0.0360(7) Uani 1 1 d . . . . .
H3 H -0.327026 0.696916 0.631583 0.043 Uiso 1 1 calc R U . . .
C4 C -0.2811(4) 0.6196(4) 0.4727(3) 0.0432(8) Uani 1 1 d . . . . .
H4 H -0.404409 0.589611 0.452126 0.052 Uiso 1 1 calc R U . . .
C5 C -0.1449(4) 0.5981(3) 0.3947(2) 0.0376(7) Uani 1 1 d . . . . .
H5 H -0.176748 0.554165 0.322649 0.045 Uiso 1 1 calc R U . . .
C6 C 0.0382(4) 0.6430(3) 0.4262(2) 0.0340(7) Uani 1 1 d . . . . .
C7 C 0.0846(4) 0.7102(3) 0.5327(2) 0.0333(7) Uani 1 1 d . . . . .
H7 H 0.207763 0.740884 0.552937 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1513(4) 0.5607(3) 0.2467(2) 0.0279(6) Uani 1 1 d . . . . .
H8A H 0.072479 0.607590 0.210055 0.033 Uiso 1 1 calc R U . . .
H8B H 0.089646 0.476678 0.240689 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3394(4) 0.5498(3) 0.1962(2) 0.0229(5) Uani 1 1 d . . . . .
C10 C 0.4165(4) 0.4333(2) 0.1682(2) 0.0219(5) Uani 1 1 d . . . . .
H10 H 0.351628 0.361428 0.180775 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4377(4) 0.6566(3) 0.1780(2) 0.0245(5) Uani 1 1 d . . . . .
H11 H 0.387682 0.735407 0.197540 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6114(4) 0.6469(2) 0.1306(2) 0.0212(5) Uani 1 1 d . . . . .
C13 C 0.6868(3) 0.5292(2) 0.1015(2) 0.0199(5) Uani 1 1 d . . . . .
H13 H 0.801364 0.522027 0.068769 0.024 Uiso 1 1 calc R U . . .
C14 C 0.5901(4) 0.4225(2) 0.1215(2) 0.0199(5) Uani 1 1 d . . . . .
C15 C 0.6725(4) 0.2952(2) 0.0952(2) 0.0242(5) Uani 1 1 d . . . . .
C16 C 0.7118(4) 0.7633(2) 0.1090(2) 0.0237(5) Uani 1 1 d . . . . .
O2WA O 0.795(3) 0.9375(17) 0.4189(14) 0.059(7) Uani 0.141(7) 1 d . U P A 2
O2WB O 0.7333(16) 1.0691(8) 0.6399(7) 0.082(3) Uani 0.359(7) 1 d . U P A 1
H1WA H 0.660(8) 0.897(4) 0.792(6) 0.123 Uiso 1 1 d D U . . .
H1WB H 0.651(9) 0.998(6) 0.750(5) 0.123 Uiso 1 1 d D U . . .
H8 H 0.257(8) 0.986(7) 1.052(4) 0.123 Uiso 1 1 d D 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'
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'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 Zn2 80.02(6) 1_654 1_654 ?
O1 Zn1 O4 90.89(9) 1_654 2_765 ?
O1 Zn1 O8 92.12(8) 1_654 2_676 ?
O4 Zn1 Zn2 72.73(6) 2_765 1_654 ?
O4 Zn1 O8 173.97(8) 2_765 2_676 ?
O5 Zn1 Zn2 154.37(7) . 1_654 ?
O5 Zn1 O1 115.23(9) . 1_654 ?
O5 Zn1 O4 86.01(8) . 2_765 ?
O5 Zn1 O8 97.41(8) . 2_676 ?
O5 Zn1 O8 132.59(9) . 1_654 ?
O8 Zn1 Zn2 102.67(5) 2_676 1_654 ?
O8 Zn1 Zn2 39.11(5) 1_654 1_654 ?
O8 Zn1 O1 112.17(8) 1_654 1_654 ?
O8 Zn1 O4 94.29(8) 1_654 2_765 ?
O8 Zn1 O8 79.73(8) 1_654 2_676 ?
O1W Zn2 Zn1 159.30(6) . 1_456 ?
O2 Zn2 Zn1 73.22(6) . 1_456 ?
O2 Zn2 O1W 102.53(10) . . ?
O2 Zn2 O3 96.77(10) . 2_666 ?
O2 Zn2 O6 101.17(11) . 2_676 ?
O2 Zn2 O8 108.95(8) . . ?
O3 Zn2 Zn1 80.36(6) 2_666 1_456 ?
O3 Zn2 O1W 80.07(9) 2_666 . ?
O6 Zn2 Zn1 119.60(7) 2_676 1_456 ?
O6 Zn2 O1W 81.02(9) 2_676 . ?
O6 Zn2 O3 156.30(10) 2_676 2_666 ?
O6 Zn2 O8 96.50(8) 2_676 . ?
O8 Zn2 Zn1 39.38(5) . 1_456 ?
O8 Zn2 O1W 148.26(9) . . ?
O8 Zn2 O3 92.13(8) . 2_666 ?
C1 O1 Zn1 122.26(18) . 1_456 ?
Zn2 O1W H1WA 117(5) . . ?
Zn2 O1W H1WB 137(5) . . ?
H1WA O1W H1WB 103(6) . . ?
C1 O2 Zn2 136.69(19) . . ?
C15 O3 Zn2 121.16(18) . 2_666 ?
C15 O4 Zn1 132.97(18) . 2_765 ?
C16 O5 Zn1 134.68(18) . . ?
C16 O6 Zn2 137.1(2) . 2_676 ?
C6 O7 C8 118.6(2) . . ?
Zn1 O8 Zn1 100.26(8) 1_456 2_676 ?
Zn1 O8 H8 113(5) 1_456 . ?
Zn1 O8 H8 114(5) 2_676 . ?
Zn2 O8 Zn1 121.32(9) . 2_676 ?
Zn2 O8 Zn1 101.51(8) . 1_456 ?
Zn2 O8 H8 106(5) . . ?
O1 C1 C2 118.4(2) . . ?
O2 C1 O1 124.6(3) . . ?
O2 C1 C2 117.0(2) . . ?
C3 C2 C1 122.3(2) . . ?
C7 C2 C1 117.9(3) . . ?
C7 C2 C3 119.8(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.5 . . ?
O7 C6 C5 125.2(3) . . ?
O7 C6 C7 114.4(3) . . ?
C7 C6 C5 120.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
O7 C8 H8A 110.5 . . ?
O7 C8 H8B 110.5 . . ?
O7 C8 C9 106.4(2) . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 C11 119.2(2) . . ?
C11 C9 C8 120.3(2) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C14 120.8(2) . . ?
C14 C10 H10 119.6 . . ?
C9 C11 H11 119.7 . . ?
C9 C11 C12 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C16 119.3(2) . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 C16 120.8(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
C10 C14 C15 119.4(2) . . ?
C13 C14 C10 119.9(2) . . ?
C13 C14 C15 120.7(2) . . ?
O3 C15 C14 116.7(2) . . ?
O4 C15 O3 126.1(2) . . ?
O4 C15 C14 117.3(2) . . ?
O5 C16 O6 126.1(3) . . ?
O5 C16 C12 117.2(2) . . ?
O6 C16 C12 116.7(2) . . ?
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
Zn1 Zn2 3.1321(4) 1_654 ?
Zn1 O1 2.0433(19) 1_654 ?
Zn1 O4 2.0678(19) 2_765 ?
Zn1 O5 1.956(2) . ?
Zn1 O8 2.0280(18) 1_654 ?
Zn1 O8 2.1126(18) 2_676 ?
Zn2 O1W 2.111(2) . ?
Zn2 O2 1.982(2) . ?
Zn2 O3 2.037(2) 2_666 ?
Zn2 O6 1.982(2) 2_676 ?
Zn2 O8 2.0163(18) . ?
O1 C1 1.269(3) . ?
O1W H1WA 0.854(10) . ?
O1W H1WB 0.855(10) . ?
O2 C1 1.249(3) . ?
O3 C15 1.261(3) . ?
O4 C15 1.250(3) . ?
O5 C16 1.249(3) . ?
O6 C16 1.252(3) . ?
O7 C6 1.369(3) . ?
O7 C8 1.428(3) . ?
O8 H8 0.849(10) . ?
C1 C2 1.496(4) . ?
C2 C3 1.391(4) . ?
C2 C7 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(4) . ?
C6 C7 1.381(4) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.508(4) . ?
C9 C10 1.386(4) . ?
C9 C11 1.386(4) . ?
C10 H10 0.9300 . ?
C10 C14 1.393(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(4) . ?
C12 C13 1.391(4) . ?
C12 C16 1.498(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(4) . ?
C14 C15 1.505(3) . ?
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
O1W H1WA O1 0.854(10) 2.00(3) 2.802(3) 156(7) 1_655 yes
O1W H1WB O2WB 0.855(10) 1.842(17) 2.690(7) 171(7) . yes
O8 H8 O1W 0.849(10) 2.12(3) 2.927(3) 159(7) 2_677 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
Zn1 O1 C1 O2 -21.5(4) 1_456 . . . ?
Zn1 O1 C1 C2 158.29(19) 1_456 . . . ?
Zn1 O4 C15 O3 -3.1(5) 2_765 . . . ?
Zn1 O4 C15 C14 175.95(19) 2_765 . . . ?
Zn1 O5 C16 O6 -21.1(5) . . . . ?
Zn1 O5 C16 C12 160.3(2) . . . . ?
Zn2 O2 C1 O1 7.6(5) . . . . ?
Zn2 O2 C1 C2 -172.1(2) . . . . ?
Zn2 O3 C15 O4 27.3(4) 2_666 . . . ?
Zn2 O3 C15 C14 -151.77(19) 2_666 . . . ?
Zn2 O6 C16 O5 23.8(5) 2_676 . . . ?
Zn2 O6 C16 C12 -157.6(2) 2_676 . . . ?
O1 C1 C2 C3 11.8(4) . . . . ?
O1 C1 C2 C7 -167.8(3) . . . . ?
O2 C1 C2 C3 -168.4(3) . . . . ?
O2 C1 C2 C7 12.0(4) . . . . ?
O7 C6 C7 C2 -179.4(3) . . . . ?
O7 C8 C9 C10 108.0(3) . . . . ?
O7 C8 C9 C11 -71.6(3) . . . . ?
C1 C2 C3 C4 178.6(3) . . . . ?
C1 C2 C7 C6 -179.7(3) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C3 C2 C7 C6 0.8(5) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 O7 179.0(4) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C5 C6 C7 C2 0.8(5) . . . . ?
C6 O7 C8 C9 -175.9(3) . . . . ?
C7 C2 C3 C4 -1.8(5) . . . . ?
C8 O7 C6 C5 0.9(5) . . . . ?
C8 O7 C6 C7 -179.0(3) . . . . ?
C8 C9 C10 C14 179.9(2) . . . . ?
C8 C9 C11 C12 -179.5(3) . . . . ?
C9 C10 C14 C13 -0.7(4) . . . . ?
C9 C10 C14 C15 178.1(2) . . . . ?
C9 C11 C12 C13 -0.1(4) . . . . ?
C9 C11 C12 C16 178.3(2) . . . . ?
C10 C9 C11 C12 0.9(4) . . . . ?
C10 C14 C15 O3 11.8(4) . . . . ?
C10 C14 C15 O4 -167.4(3) . . . . ?
C11 C9 C10 C14 -0.5(4) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C11 C12 C16 O5 -165.3(3) . . . . ?
C11 C12 C16 O6 15.9(4) . . . . ?
C12 C13 C14 C10 1.5(4) . . . . ?
C12 C13 C14 C15 -177.3(2) . . . . ?
C13 C12 C16 O5 13.0(4) . . . . ?
C13 C12 C16 O6 -165.7(3) . . . . ?
C13 C14 C15 O3 -169.4(3) . . . . ?
C13 C14 C15 O4 11.4(4) . . . . ?
C16 C12 C13 C14 -179.4(2) . . . . ?
