#------------------------------------------------------------------------------
#$Date: 2020-09-08 04:11:08 +0300 (Tue, 08 Sep 2020) $
#$Revision: 256210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/11/7241188.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_7241188
loop_
_publ_author_name
'Chen, Junling'
'Li, Bo'
'Shi, Zhen-Zhen'
'He, Cheng'
'Duan, Chunying'
'Zhang, Tiexin'
'Wang, Liya'
_publ_section_title
;
 Crystal engineering of coordination-polymer-based iodine absorbents using
 π-electron-rich polycarboxylate aryl ether ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01004A
_journal_year                    2020
_chemical_formula_moiety         'C23 H12 O14 Zn3, I0.52'
_chemical_formula_sum            'C23 H12 I0.52 O14 Zn3'
_chemical_formula_weight         775.06
_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_date             2020-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-27 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                101.524(2)
_cell_angle_beta                 92.146(2)
_cell_angle_gamma                102.223(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2531(2)
_cell_length_b                   12.2578(3)
_cell_length_c                   15.7790(4)
_cell_measurement_reflns_used    9650
_cell_measurement_temperature    105(3)
_cell_measurement_theta_max      30.0980
_cell_measurement_theta_min      1.9520
_cell_volume                     1892.49(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            18683
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.740
_exptl_absorpt_coefficient_mu    2.364
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.439
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6648
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0408
_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)+(0.0699P)²+2.0417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5528
_reflns_number_total             6648
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01004a2.cif
_cod_data_source_block           2007800
_cod_database_code               7241188
_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   0.557
_shelx_estimated_absorpt_t_min   0.518
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O14-H14A = O14-H14B
 0.87 with sigma of 0.02
 H14A-H14B
 1.38 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O10) = Uanis(C5)
4. Others
 Fixed Sof: I2(0.07231)
5.a Rotating group:
 O13(H13)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C13(H13A), C19(H19), C11(H11), C7(H7), C23(H23), C21(H21),
 C17(H17)
;
_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
Zn2 Zn 0.71984(4) 1.06485(4) 0.26230(3) 0.02298(13) Uani 1 1 d . . . . .
Zn3 Zn 0.69631(4) 1.16998(4) 0.07221(3) 0.02468(14) Uani 1 1 d . . . . .
Zn1 Zn 0.50939(4) 0.91843(4) 0.11045(3) 0.02394(13) Uani 1 1 d . . . . .
O13 O 0.6832(2) 1.0378(2) 0.13396(16) 0.0223(5) Uani 1 1 d . . . . .
H13 H 0.757712 1.010837 0.106010 0.027 Uiso 1 1 d GR . . . .
O1 O 1.1105(2) 0.8377(2) 0.67783(18) 0.0287(6) Uani 1 1 d . . . . .
O12 O 0.6910(2) 0.6330(2) 0.48982(16) 0.0238(6) Uani 1 1 d . . . . .
O7 O 0.5536(2) 0.2444(2) 0.11471(17) 0.0284(6) Uani 1 1 d . . . . .
O4 O 0.4183(2) 0.8548(2) 0.69152(18) 0.0326(7) Uani 1 1 d . . . . .
O5 O 0.6742(2) 0.9163(2) 0.29618(17) 0.0278(6) Uani 1 1 d . . . . .
O11 O 0.2873(2) 0.4845(2) 0.30874(17) 0.0268(6) Uani 1 1 d . . . . .
O6 O 0.5319(3) 0.8093(2) 0.18348(17) 0.0308(6) Uani 1 1 d . . . . .
O9 O -0.1313(2) 0.2653(2) 0.13159(18) 0.0325(6) Uani 1 1 d . . . . .
O3 O 0.5722(2) 0.9748(2) 0.78990(18) 0.0336(7) Uani 1 1 d . . . . .
O2 O 1.0508(3) 0.9695(2) 0.7746(2) 0.0378(7) Uani 1 1 d . . . . .
O8 O 0.4071(3) 0.1576(3) 0.00014(19) 0.0453(9) Uani 1 1 d . . . . .
O14 O 0.3384(3) 0.8825(4) 0.0490(2) 0.0687(13) Uani 1 1 d D . . . .
H14A H 0.260(3) 0.882(5) 0.067(4) 0.082 Uiso 1 1 d DR . . . .
H14B H 0.370(6) 0.951(3) 0.042(5) 0.082 Uiso 1 1 d DR . . . .
C14 C 0.5592(3) 0.7308(3) 0.3056(2) 0.0219(8) Uani 1 1 d . . . . .
C20 C 0.3317(3) 0.2682(3) 0.1196(2) 0.0225(8) Uani 1 1 d . . . . .
C8 C 0.7174(3) 0.7215(3) 0.5637(2) 0.0201(7) Uani 1 1 d . . . . .
C15 C 0.4446(3) 0.6449(3) 0.2781(2) 0.0232(8) Uani 1 1 d . . . . .
H15 H 0.390907 0.643115 0.227211 0.028 Uiso 1 1 calc R . . . .
C9 C 0.6150(3) 0.7652(3) 0.6026(2) 0.0208(7) Uani 1 1 d . . . . .
H9 H 0.525522 0.739769 0.577127 0.025 Uiso 1 1 calc R . . . .
C13 C 0.6399(3) 0.7319(3) 0.3788(2) 0.0220(8) Uani 1 1 d . . . . .
H13A H 0.716436 0.792112 0.398626 0.026 Uiso 1 1 calc R . . . .
C1 C 1.0212(4) 0.8857(3) 0.7125(3) 0.0259(8) Uani 1 1 d . . . . .
C18 C 0.2644(3) 0.4005(3) 0.2331(2) 0.0215(8) Uani 1 1 d . . . . .
C2 C 0.5374(3) 0.8960(3) 0.7241(2) 0.0243(8) Uani 1 1 d . . . . .
C10 C 0.6457(3) 0.8469(3) 0.6798(2) 0.0224(8) Uani 1 1 d . . . . .
O10 O -0.0737(3) 0.1239(3) 0.0443(2) 0.0586(9) Uani 1 1 d . . . . .
C4 C 0.4385(4) 0.2192(3) 0.0744(2) 0.0250(8) Uani 1 1 d . . . . .
C19 C 0.3660(3) 0.3574(3) 0.1926(2) 0.0198(7) Uani 1 1 d . . . . .
H19 H 0.457025 0.387972 0.214000 0.024 Uiso 1 1 calc R . . . .
C11 C 0.7777(3) 0.8844(3) 0.7155(2) 0.0217(8) Uani 1 1 d . . . . .
H11 H 0.798626 0.940691 0.767970 0.026 Uiso 1 1 calc R . . . .
C7 C 0.8485(3) 0.7573(3) 0.5990(2) 0.0216(8) Uani 1 1 d . . . . .
H7 H 0.916989 0.725514 0.571601 0.026 Uiso 1 1 calc R . . . .
C23 C 0.1321(4) 0.3571(3) 0.2030(2) 0.0260(8) Uani 1 1 d . . . . .
H23 H 0.063876 0.388946 0.230646 0.031 Uiso 1 1 calc R . . . .
C3 C 0.5913(3) 0.8264(3) 0.2579(2) 0.0238(8) Uani 1 1 d . . . . .
C6 C 0.8787(3) 0.8405(3) 0.6753(2) 0.0209(7) Uani 1 1 d . . . . .
C21 C 0.1991(4) 0.2219(3) 0.0907(2) 0.0270(8) Uani 1 1 d . . . . .
H21 H 0.176503 0.159207 0.042429 0.032 Uiso 1 1 calc R . . . .
C16 C 0.4108(3) 0.5626(3) 0.3260(2) 0.0236(8) Uani 1 1 d . . . . .
C12 C 0.6064(3) 0.6435(3) 0.4221(2) 0.0207(7) Uani 1 1 d . . . . .
C5 C -0.0443(4) 0.2158(5) 0.0996(3) 0.0586(9) Uani 1 1 d . . . . .
C22 C 0.0991(4) 0.2658(3) 0.1314(2) 0.0284(9) Uani 1 1 d . . . . .
C17 C 0.4912(3) 0.5587(3) 0.3968(2) 0.0231(8) Uani 1 1 d . . . . .
H17 H 0.468066 0.499119 0.427615 0.028 Uiso 1 1 calc R . . . .
I3 I 0.2818(3) 0.5810(2) 0.02643(14) 0.0755(10) Uani 0.256(2) 1 d . . . . .
I1 I 0.000000 0.500000 0.000000 0.0536(11) Uani 0.181(2) 2 d S T P . .
I4 I 0.4661(4) 0.5103(4) 0.0038(3) 0.0521(14) Uani 0.1043(12) 1 d . . . . .
I2 I 0.2119(10) 0.5605(9) 0.0241(7) 0.084(3) Uani 0.0723 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'
I I -0.4742 1.8119 '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
O13 Zn2 Zn1 38.81(7) . . ?
O13 Zn2 C1 104.45(11) . 2_776 ?
O1 Zn2 Zn1 159.64(8) 2_776 . ?
O1 Zn2 O13 121.49(11) 2_776 . ?
O1 Zn2 C1 28.47(12) 2_776 2_776 ?
O4 Zn2 Zn1 88.90(7) 2_676 . ?
O4 Zn2 O13 103.86(11) 2_676 . ?
O4 Zn2 O1 104.31(11) 2_676 2_776 ?
O4 Zn2 C1 132.66(12) 2_676 2_776 ?
O5 Zn2 Zn1 77.78(7) . . ?
O5 Zn2 O13 108.00(11) . . ?
O5 Zn2 O1 112.68(11) . 2_776 ?
O5 Zn2 O4 104.77(12) . 2_676 ?
O5 Zn2 C1 101.50(11) . 2_776 ?
C1 Zn2 Zn1 135.22(9) 2_776 . ?
O7 Zn3 O13 104.66(11) 1_565 . ?
O7 Zn3 O9 107.94(11) 1_565 1_665 ?
O9 Zn3 O13 97.99(11) 1_665 . ?
O14 Zn3 O13 111.46(18) 2_675 . ?
O14 Zn3 O7 108.02(13) 2_675 1_565 ?
O14 Zn3 O9 124.87(15) 2_675 1_665 ?
Zn2 Zn1 H14B 134.0(14) . . ?
O13 Zn1 Zn2 38.18(7) . . ?
O13 Zn1 O3 88.36(10) . 2_676 ?
O13 Zn1 O8 86.16(10) . 2_665 ?
O13 Zn1 H14B 115.9(7) . . ?
O6 Zn1 Zn2 76.06(7) . . ?
O6 Zn1 O13 104.58(11) . . ?
O6 Zn1 O3 93.94(12) . 2_676 ?
O6 Zn1 O8 97.63(13) . 2_665 ?
O6 Zn1 H14B 138.8(8) . . ?
O3 Zn1 Zn2 65.61(7) 2_676 . ?
O3 Zn1 H14B 80(2) 2_676 . ?
O8 Zn1 Zn2 114.70(7) 2_665 . ?
O8 Zn1 O3 168.12(13) 2_665 2_676 ?
O8 Zn1 H14B 93(2) 2_665 . ?
O14 Zn1 Zn2 151.67(11) . . ?
O14 Zn1 O13 141.97(17) . . ?
O14 Zn1 O6 113.36(18) . . ?
O14 Zn1 O3 86.66(13) . 2_676 ?
O14 Zn1 O8 91.18(13) . 2_665 ?
O14 Zn1 H14B 26.2(7) . . ?
Zn2 O13 Zn3 121.38(12) . . ?
Zn2 O13 Zn1 103.00(11) . . ?
Zn2 O13 H13 108.8 . . ?
Zn3 O13 H13 94.3 . . ?
Zn1 O13 Zn3 116.34(12) . . ?
Zn1 O13 H13 113.0 . . ?
C1 O1 Zn2 103.9(2) . 2_776 ?
C12 O12 C8 117.4(3) . . ?
C4 O7 Zn3 121.8(2) . 1_545 ?
C2 O4 Zn2 117.3(2) . 2_676 ?
C3 O5 Zn2 128.5(2) . . ?
C18 O11 C16 119.0(3) . . ?
C3 O6 Zn1 130.2(2) . . ?
C5 O9 Zn3 104.9(3) . 1_445 ?
C2 O3 Zn1 141.6(2) . 2_676 ?
C4 O8 Zn1 142.2(3) . 2_665 ?
Zn3 O14 Zn1 125.21(18) 2_675 . ?
Zn3 O14 H14A 104(4) 2_675 . ?
Zn3 O14 H14B 90(5) 2_675 . ?
Zn1 O14 H14A 131(4) . . ?
Zn1 O14 H14B 78(5) . . ?
H14A O14 H14B 106(4) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 C3 119.1(3) . . ?
C13 C14 C3 120.1(3) . . ?
C19 C20 C4 120.1(3) . . ?
C21 C20 C4 119.6(3) . . ?
C21 C20 C19 120.3(3) . . ?
C9 C8 O12 121.2(3) . . ?
C7 C8 O12 116.7(3) . . ?
C7 C8 C9 121.9(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(3) . . ?
C10 C9 H9 120.6 . . ?
C14 C13 H13A 120.7 . . ?
C12 C13 C14 118.6(3) . . ?
C12 C13 H13A 120.7 . . ?
O1 C1 Zn2 47.62(16) . 2_776 ?
O1 C1 C6 118.3(3) . . ?
O2 C1 Zn2 73.8(2) . 2_776 ?
O2 C1 O1 121.3(3) . . ?
O2 C1 C6 120.4(3) . . ?
C6 C1 Zn2 165.0(3) . 2_776 ?
C19 C18 O11 123.0(3) . . ?
C23 C18 O11 115.5(3) . . ?
C23 C18 C19 121.5(3) . . ?
O4 C2 C10 117.4(3) . . ?
O3 C2 O4 125.1(3) . . ?
O3 C2 C10 117.5(3) . . ?
C9 C10 C2 120.4(3) . . ?
C9 C10 C11 119.8(3) . . ?
C11 C10 C2 119.8(3) . . ?
O7 C4 C20 117.0(3) . . ?
O8 C4 O7 125.6(4) . . ?
O8 C4 C20 117.5(3) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 C20 118.5(3) . . ?
C18 C19 H19 120.7 . . ?
C10 C11 H11 119.7 . . ?
C6 C11 C10 120.5(3) . . ?
C6 C11 H11 119.7 . . ?
C8 C7 H7 120.5 . . ?
C8 C7 C6 119.0(3) . . ?
C6 C7 H7 120.5 . . ?
C18 C23 H23 120.3 . . ?
C18 C23 C22 119.4(4) . . ?
C22 C23 H23 120.3 . . ?
O5 C3 C14 117.3(3) . . ?
O6 C3 O5 126.3(4) . . ?
O6 C3 C14 116.5(3) . . ?
C11 C6 C1 119.8(3) . . ?
C11 C6 C7 120.0(3) . . ?
C7 C6 C1 120.1(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C15 C16 O11 120.7(3) . . ?
C15 C16 C17 122.0(3) . . ?
C17 C16 O11 117.0(3) . . ?
C13 C12 O12 121.3(3) . . ?
C17 C12 O12 117.3(3) . . ?
C17 C12 C13 121.3(3) . . ?
O9 C5 O10 122.2(4) . . ?
O9 C5 C22 118.6(4) . . ?
O10 C5 C22 119.1(4) . . ?
C23 C22 C5 119.9(4) . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 C5 120.3(4) . . ?
C16 C17 C12 118.5(3) . . ?
C16 C17 H17 120.8 . . ?
C12 C17 H17 120.8 . . ?
I1 I3 I4 138.87(13) . 2_665 ?
I4 I3 I1 137.89(16) . . ?
I4 I3 I4 1.0(2) . 2_665 ?
I2 I3 I1 5.6(9) . . ?
I2 I3 I4 138.4(9) . . ?
I2 I3 I4 139.5(9) . 2_665 ?
I3 I1 I3 180.0 2_565 . ?
I2 I1 I3 1.8(3) . . ?
I2 I1 I3 178.2(3) . 2_565 ?
I2 I1 I3 1.8(3) 2_565 2_565 ?
I2 I1 I3 178.2(3) 2_565 . ?
I2 I1 I2 180.0 . 2_565 ?
I3 I4 I3 179.0(2) . 2_665 ?
I3 I4 I2 9.5(2) . . ?
I4 I4 I3 2.9(6) 2_665 2_665 ?
I4 I4 I3 176.0(8) 2_665 . ?
I4 I4 I2 174.3(9) 2_665 . ?
I2 I4 I3 171.5(3) . 2_665 ?
I3 I2 I1 172.6(12) . . ?
I3 I2 I4 32.0(7) . . ?
I1 I2 I4 146.9(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
Zn2 Zn1 3.1421(5) . ?
Zn2 O13 1.994(3) . ?
Zn2 O1 1.972(2) 2_776 ?
Zn2 O4 1.972(3) 2_676 ?
Zn2 O5 1.966(3) . ?
Zn2 C1 2.592(4) 2_776 ?
Zn3 O13 2.034(3) . ?
Zn3 O7 1.954(3) 1_565 ?
Zn3 O9 1.983(2) 1_665 ?
Zn3 O14 1.886(3) 2_675 ?
Zn1 O13 2.021(2) . ?
Zn1 O6 1.974(3) . ?
Zn1 O3 2.151(3) 2_676 ?
Zn1 O8 2.109(3) 2_665 ?
Zn1 O14 1.893(3) . ?
Zn1 H14B 1.91(7) . ?
O13 H13 0.9807 . ?
O1 C1 1.273(5) . ?
O12 C8 1.398(4) . ?
O12 C12 1.395(4) . ?
O7 C4 1.266(4) . ?
O4 C2 1.265(4) . ?
O5 C3 1.265(4) . ?
O11 C18 1.388(4) . ?
O11 C16 1.397(4) . ?
O6 C3 1.261(4) . ?
O9 C5 1.249(6) . ?
O3 C2 1.251(5) . ?
O2 C1 1.245(5) . ?
O8 C4 1.251(5) . ?
O14 H14A 0.86(2) . ?
O14 H14B 0.865(19) . ?
C14 C15 1.391(5) . ?
C14 C13 1.392(5) . ?
C14 C3 1.501(5) . ?
C20 C4 1.494(5) . ?
C20 C19 1.396(5) . ?
C20 C21 1.380(5) . ?
C8 C9 1.386(5) . ?
C8 C7 1.381(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(5) . ?
C13 H13A 0.9500 . ?
C13 C12 1.384(5) . ?
C1 C6 1.500(5) . ?
C18 C19 1.386(5) . ?
C18 C23 1.377(5) . ?
C2 C10 1.502(5) . ?
C10 C11 1.392(5) . ?
O10 C5 1.251(6) . ?
C19 H19 0.9500 . ?
C11 H11 0.9500 . ?
C11 C6 1.384(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.391(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.395(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(5) . ?
C16 C17 1.379(5) . ?
C12 C17 1.383(5) . ?
C5 C22 1.493(5) . ?
C17 H17 0.9500 . ?
I3 I1 2.835(2) . ?
I3 I4 2.251(4) . ?
I3 I4 3.044(5) 2_665 ?
I3 I2 0.704(9) . ?
I1 I2 2.135(11) . ?
I1 I2 2.135(11) 2_565 ?
I4 I4 0.794(6) 2_665 ?
I4 I2 2.817(8) . ?
