#------------------------------------------------------------------------------
#$Date: 2026-05-23 03:24:36 +0200 (Sat 23 de May de 2026) $
#$Revision: 306078 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252023.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_7252023
loop_
_publ_author_name
'Khotchasanthong, Kenika'
'Sricharoen, Chombongkot'
'Jearanaiwiwat, Pacharapon'
'Chinchan, Kunlanit'
'Laksee, Sakchai'
'Rungtaweevoranit, Bunyarat'
'Sukwattanasinitt, Mongkol'
'Chainok, Kittipong'
_publ_section_title
;
 Topological isomers in lanthanide--chloranilate coordination polymers:
 synthesis, structure and CO2 adsorption properties
;
_journal_issue                   30
_journal_name_full               'RSC Advances'
_journal_page_first              27809
_journal_page_last               27817
_journal_paper_doi               10.1039/D6RA02049F
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C9 H4 Cl3 O8 Tm, 2(H2 O), C10 H8 N2'
_chemical_formula_sum            'C19 H16 Cl3 N2 O10 Tm'
_chemical_formula_weight         707.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2026-03-06
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-03-10 deposited with the CCDC.	2026-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.155(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.003(3)
_cell_length_b                   13.505(2)
_cell_length_c                   14.591(3)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    296.00
_cell_measurement_theta_max      26.038
_cell_measurement_theta_min      2.898
_cell_volume                     2448.3(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2023)'
_computing_data_collection       'APEX6 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.00
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            72130
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.179
_diffrn_reflns_theta_min         2.898
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.007
_exptl_absorpt_correction_T_max  0.7432
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0960 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.9226.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4827
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0218
_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)+(0.0133P)²+3.8412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4226
_reflns_number_total             4827
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ra02049f2.cif
_cod_data_source_block           3tm
_cod_database_code               7252023
_shelx_shelxl_version_number     2019/3
_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   0.400
_shelx_estimated_absorpt_t_min   0.379
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O7-H7A = O7-H7B
 0.85 with sigma of 0.02
 O8-H8A = O8-H8B
 0.85 with sigma of 0.02
 O9B-H9BA = O9B-H9BB
 0.85 with sigma of 0.02
 O9A-H9AA = O9A-H9AB
 0.85 with sigma of 0.02
 O10B-H10A = O10B-H10B
 0.85 with sigma of 0.02
 O10A-H10C = O10A-H10D
 0.85 with sigma of 0.02
 H9BA-H9BB
 1.34 with sigma of 0.04
 H9AA-H9AB
 1.34 with sigma of 0.04
 H10A-H10B
 1.34 with sigma of 0.04
 H10C-H10D
 1.34 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O9A) \\sim Ueq, Uanis(O9B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O10B) \\sim Ueq, Uanis(O10A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O9A, O9B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O10A, O10B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O9B)=Sof(H9BA)=Sof(H9BB)=1-FVAR(1)
 Sof(O9A)=Sof(H9AA)=Sof(H9AB)=FVAR(1)
 Sof(O10B)=Sof(H10A)=Sof(H10B)=1-FVAR(2)
 Sof(O10A)=Sof(H10C)=Sof(H10D)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Tm1 Tm 0.68319(2) 0.48893(2) 0.79857(2) 0.02377(5) Uani 1 1 d . . . . .
Cl1 Cl 0.50032(8) 0.73538(7) 0.99239(7) 0.0428(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28384(7) 0.49788(8) 0.55952(6) 0.0456(2) Uani 1 1 d . . . . .
Cl3 Cl 0.89147(7) 0.49654(8) 1.16888(6) 0.0480(3) Uani 1 1 d . . . . .
O1 O 0.58755(18) 0.59004(17) 0.87692(16) 0.0303(5) Uani 1 1 d . . . . .
O2 O 0.41530(18) 0.60182(17) 1.11780(15) 0.0296(5) Uani 1 1 d . . . . .
O3 O 0.78592(17) 0.49203(18) 0.95867(16) 0.0326(5) Uani 1 1 d . . . . .
O4 O 1.12972(18) 0.50806(18) 1.18105(15) 0.0341(6) Uani 1 1 d . . . . .
O5 O 0.51232(18) 0.48626(18) 0.68734(15) 0.0334(5) Uani 1 1 d . . . . .
O6 O 0.31148(17) 0.51543(18) 0.36336(15) 0.0310(5) Uani 1 1 d . . . . .
O7 O 0.7098(2) 0.6480(2) 0.7594(2) 0.0446(7) Uani 1 1 d D . . . .
O8 O 0.7174(2) 0.3281(2) 0.7769(2) 0.0422(6) Uani 1 1 d D . . . .
O9B O 0.5982(15) 0.8031(15) 0.788(3) 0.104(6) Uani 0.52(5) 1 d D U P A 2
H9BA H 0.541(8) 0.787(11) 0.802(13) 0.156 Uiso 0.52(5) 1 d D U P A 2
H9BB H 0.602(13) 0.866(3) 0.797(13) 0.156 Uiso 0.52(5) 1 d D U P A 2
O10B O 0.5814(12) 0.1871(12) 0.7917(19) 0.093(4) Uani 0.63(5) 1 d D U P B 2
H10A H 0.567(9) 0.149(7) 0.832(7) 0.140 Uiso 0.63(5) 1 d D U P B 2
H10B H 0.528(6) 0.228(7) 0.777(9) 0.140 Uiso 0.63(5) 1 d D U P B 2
N1 N 0.8165(3) 0.6853(3) 0.6297(3) 0.0499(9) Uani 1 1 d . . . . .
N2 N 1.1595(3) 0.7159(3) 0.3361(3) 0.0595(10) Uani 1 1 d . . . . .
C1 C 0.5454(2) 0.5538(2) 0.9365(2) 0.0255(6) Uani 1 1 d . . . . .
C2 C 0.5004(3) 0.6072(2) 0.9960(2) 0.0289(7) Uani 1 1 d . . . . .
C3 C 0.4553(2) 0.5596(2) 1.0603(2) 0.0250(6) Uani 1 1 d . . . . .
C4 C 0.4995(3) 0.4925(2) 0.5981(2) 0.0261(7) Uani 1 1 d . . . . .
C5 C 0.4019(2) 0.4990(2) 0.5279(2) 0.0267(7) Uani 1 1 d . . . . .
C6 C 0.3960(2) 0.5075(2) 0.4303(2) 0.0248(6) Uani 1 1 d . . . . .
C7 C 0.8866(3) 0.4954(2) 0.9836(2) 0.0257(7) Uani 1 1 d . . . . .
C8 C 0.9521(3) 0.4983(2) 1.0783(2) 0.0282(7) Uani 1 1 d . . . . .
C9 C 1.0638(3) 0.5039(2) 1.0996(2) 0.0256(7) Uani 1 1 d . . . . .
C10 C 0.9029(4) 0.6294(4) 0.6435(3) 0.0617(13) Uani 1 1 d . . . . .
H10 H 0.917769 0.583593 0.693304 0.074 Uiso 1 1 calc R U . . .
C11 C 0.9725(3) 0.6350(4) 0.5883(3) 0.0554(12) Uani 1 1 d . . . . .
H11 H 1.033854 0.595598 0.602441 0.066 Uiso 1 1 calc R U . . .
C12 C 0.9503(3) 0.6996(3) 0.5120(3) 0.0370(8) Uani 1 1 d . . . . .
C13 C 0.8574(3) 0.7553(3) 0.4945(3) 0.0422(9) Uani 1 1 d . . . . .
H13 H 0.837193 0.797674 0.442032 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7949(3) 0.7471(3) 0.5563(3) 0.0495(10) Uani 1 1 d . . . . .
H14 H 0.734404 0.787324 0.545551 0.059 Uiso 1 1 calc R U . . .
C15 C 1.0223(3) 0.7074(3) 0.4506(3) 0.0378(8) Uani 1 1 d . . . . .
C16 C 1.1298(4) 0.7288(4) 0.4891(3) 0.0576(12) Uani 1 1 d . . . . .
H16 H 1.158741 0.740223 0.554507 0.069 Uiso 1 1 calc R U . . .
C17 C 1.1945(4) 0.7331(4) 0.4285(4) 0.0686(14) Uani 1 1 d . . . . .
H17 H 1.266768 0.749025 0.455036 0.082 Uiso 1 1 calc R U . . .
C18 C 1.0556(5) 0.6982(4) 0.2991(4) 0.0667(14) Uani 1 1 d . . . . .
H18 H 1.029211 0.687506 0.233329 0.080 Uiso 1 1 calc R U . . .
C19 C 0.9841(4) 0.6946(4) 0.3523(3) 0.0568(12) Uani 1 1 d . . . . .
H19 H 0.911191 0.683703 0.322682 0.068 Uiso 1 1 calc R U . . .
H7A H 0.741(4) 0.663(4) 0.717(3) 0.073(16) Uiso 1 1 d D . . . .
H7B H 0.685(4) 0.703(2) 0.771(4) 0.079(18) Uiso 1 1 d D . . . .
O9A O 0.625(2) 0.8267(15) 0.7540(14) 0.078(5) Uani 0.48(5) 1 d D U P A 1
H9AA H 0.569(7) 0.808(10) 0.710(7) 0.117 Uiso 0.48(5) 1 d D U P A 1
H9AB H 0.664(9) 0.855(10) 0.724(8) 0.117 Uiso 0.48(5) 1 d D U P A 1
O10A O 0.605(3) 0.164(2) 0.761(2) 0.084(7) Uani 0.37(5) 1 d D U P B 1
H10C H 0.599(15) 0.109(7) 0.786(14) 0.126 Uiso 0.37(5) 1 d D U P B 1
H10D H 0.657(11) 0.154(13) 0.736(13) 0.126 Uiso 0.37(5) 1 d D U P B 1
H8A H 0.680(3) 0.277(2) 0.779(3) 0.047(12) Uiso 1 1 d D . . . .
H8B H 0.754(4) 0.308(4) 0.741(4) 0.10(2) Uiso 1 1 d 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'
Tm Tm -0.3139 5.2483 '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 Tm1 O4 126.86(8) . 3_767 ?
O1 Tm1 O6 131.94(8) . 3_666 ?
O2 Tm1 O1 66.74(8) 3_667 . ?
O2 Tm1 O4 129.83(8) 3_667 3_767 ?
O2 Tm1 O6 132.78(8) 3_667 3_666 ?
O3 Tm1 O1 74.40(8) . . ?
O3 Tm1 O2 74.21(8) . 3_667 ?
O3 Tm1 O4 66.92(8) . 3_767 ?
O3 Tm1 O5 147.82(8) . . ?
O3 Tm1 O6 145.10(8) . 3_666 ?
O4 Tm1 O6 78.19(7) 3_767 3_666 ?
O5 Tm1 O1 79.39(8) . . ?
O5 Tm1 O2 78.50(8) . 3_667 ?
O5 Tm1 O4 145.26(8) . 3_767 ?
O5 Tm1 O6 67.08(7) . 3_666 ?
O7 Tm1 O1 73.50(9) . . ?
O7 Tm1 O2 140.10(9) . 3_667 ?
O7 Tm1 O3 98.66(10) . . ?
O7 Tm1 O4 77.77(10) . 3_767 ?
O7 Tm1 O5 91.37(10) . . ?
O7 Tm1 O6 73.94(9) . 3_666 ?
O8 Tm1 O1 141.18(9) . . ?
O8 Tm1 O2 74.45(9) . 3_667 ?
O8 Tm1 O3 94.55(10) . . ?
O8 Tm1 O4 78.22(9) . 3_767 ?
O8 Tm1 O5 94.28(10) . . ?
O8 Tm1 O6 76.89(9) . 3_666 ?
O8 Tm1 O7 145.29(10) . . ?
C1 O1 Tm1 120.7(2) . . ?
C3 O2 Tm1 120.6(2) . 3_667 ?
C7 O3 Tm1 122.3(2) . . ?
C9 O4 Tm1 121.0(2) . 3_767 ?
C4 O5 Tm1 121.6(2) . . ?
C6 O6 Tm1 120.0(2) . 3_666 ?
Tm1 O7 H7A 123(3) . . ?
Tm1 O7 H7B 133(4) . . ?
H7A O7 H7B 103(5) . . ?
Tm1 O8 H8A 130(3) . . ?
Tm1 O8 H8B 124(4) . . ?
H8A O8 H8B 101(5) . . ?
H9BA O9B H9BB 103(5) . . ?
H10A O10B H10B 103(5) . . ?
C10 N1 C14 116.9(4) . . ?
C17 N2 C18 117.1(4) . . ?
O1 C1 C2 125.7(3) . . ?
O1 C1 C3 114.7(3) . 3_667 ?
C2 C1 C3 119.6(3) . 3_667 ?
C1 C2 Cl1 119.8(3) . . ?
C1 C2 C3 121.3(3) . . ?
C3 C2 Cl1 118.9(2) . . ?
O2 C3 C1 115.4(3) . 3_667 ?
O2 C3 C2 125.5(3) . . ?
C2 C3 C1 119.1(3) . 3_667 ?
O5 C4 C5 125.6(3) . . ?
O5 C4 C6 114.8(3) . 3_666 ?
C5 C4 C6 119.6(3) . 3_666 ?
C4 C5 Cl2 119.8(2) . . ?
C4 C5 C6 121.4(3) . . ?
C6 C5 Cl2 118.9(2) . . ?
O6 C6 C4 115.9(3) . 3_666 ?
O6 C6 C5 125.1(3) . . ?
C5 C6 C4 119.0(3) . 3_666 ?
O3 C7 C8 124.8(3) . . ?
O3 C7 C9 114.8(3) . 3_767 ?
C8 C7 C9 120.5(3) . 3_767 ?
C7 C8 Cl3 118.3(2) . . ?
C7 C8 C9 121.0(3) . . ?
C9 C8 Cl3 120.7(2) . . ?
O4 C9 C7 115.0(3) . 3_767 ?
O4 C9 C8 126.4(3) . . ?
C8 C9 C7 118.5(3) . 3_767 ?
N1 C10 H10 118.1 . . ?
N1 C10 C11 123.7(4) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 117.3(3) . . ?
C11 C12 C15 121.0(3) . . ?
C13 C12 C15 121.7(3) . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
N1 C14 C13 123.6(4) . . ?
N1 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C16 C15 C12 121.1(4) . . ?
C16 C15 C19 117.5(4) . . ?
C19 C15 C12 121.4(4) . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
N2 C17 C16 123.8(5) . . ?
N2 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
N2 C18 H18 118.1 . . ?
N2 C18 C19 123.7(5) . . ?
C19 C18 H18 118.1 . . ?
C15 C19 H19 120.5 . . ?
C18 C19 C15 118.9(4) . . ?
C18 C19 H19 120.5 . . ?
H9AA O9A H9AB 104(5) . . ?
H10C O10A H10D 102(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
Tm1 O1 2.357(2) . ?
Tm1 O2 2.356(2) 3_667 ?
Tm1 O3 2.324(2) . ?
Tm1 O4 2.363(2) 3_767 ?
Tm1 O5 2.333(2) . ?
Tm1 O6 2.385(2) 3_666 ?
Tm1 O7 2.275(3) . ?
Tm1 O8 2.257(3) . ?
Cl1 C2 1.732(3) . ?
Cl2 C5 1.729(3) . ?
Cl3 C8 1.727(3) . ?
O1 C1 1.256(4) . ?
O2 C3 1.248(4) . ?
O3 C7 1.251(4) . ?
O4 C9 1.245(4) . ?
O5 C4 1.266(4) . ?
O6 C6 1.241(4) . ?
O7 H7A 0.854(19) . ?
O7 H7B 0.843(19) . ?
O8 H8A 0.852(19) . ?
O8 H8B 0.85(2) . ?
O9B H9BA 0.85(2) . ?
O9B H9BB 0.86(2) . ?
O10B H10A 0.85(2) . ?
O10B H10B 0.86(2) . ?
N1 C10 1.319(6) . ?
N1 C14 1.321(5) . ?
N2 C17 1.310(6) . ?
N2 C18 1.321(6) . ?
C1 C2 1.384(4) . ?
C1 C3 1.533(5) 3_667 ?
C2 C3 1.400(4) . ?
C4 C5 1.378(4) . ?
C4 C6 1.533(4) 3_666 ?
C5 C6 1.407(4) . ?
C7 C8 1.394(4) . ?
C7 C9 1.533(4) 3_767 ?
C8 C9 1.395(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(5) . ?
C12 C13 1.380(5) . ?
C12 C15 1.479(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(6) . ?
C15 C19 1.383(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.377(6) . ?
C19 H19 0.9300 . ?
O9A H9AA 0.85(2) . ?
O9A H9AB 0.85(2) . ?
O10A H10C 0.85(2) . ?
O10A H10D 0.86(2) . ?
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
O9B H9BA O10B 0.85(2) 2.22(14) 2.77(3) 122(14) 2_656 yes
O9B H9BB O5 0.86(2) 2.26(11) 2.937(13) 136(13) 2_656 yes
O10B H10A O5 0.85(2) 2.40(10) 3.026(12) 131(11) 2_646 yes
O10B H10B O9B 0.86(2) 1.93(4) 2.77(3) 165(13) 2_646 yes
C10 H10 O4 0.93 2.44 3.289(5) 152.2 3_767 yes
O7 H7A N1 0.854(19) 1.85(2) 2.703(4) 174(5) . yes
O7 H7B O9B 0.843(19) 1.83(3) 2.650(14) 165(5) . yes
O7 H7B O9A 0.843(19) 1.83(3) 2.646(13) 161(5) . yes
O9A H9AA O2 0.85(2) 2.39(11) 3.019(13) 131(12) 4_575 yes
O8 H8A O10B 0.852(19) 1.81(2) 2.651(12) 167(4) . yes
O8 H8A O10A 0.852(19) 1.78(3) 2.62(2) 169(4) . yes
O8 H8B N2 0.85(2) 1.84(2) 2.682(4) 172(6) 3_766 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
Tm1 O1 C1 C2 170.7(2) . . . . ?
Tm1 O1 C1 C3 -10.1(3) . . . 3_667 ?
Tm1 O2 C3 C1 -11.4(3) 3_667 . . 3_667 ?
Tm1 O2 C3 C2 169.5(2) 3_667 . . . ?
Tm1 O3 C7 C8 179.4(2) . . . . ?
Tm1 O3 C7 C9 -0.6(4) . . . 3_767 ?
Tm1 O4 C9 C7 -2.1(4) 3_767 . . 3_767 ?
Tm1 O4 C9 C8 177.7(3) 3_767 . . . ?
Tm1 O5 C4 C5 -174.9(3) . . . . ?
Tm1 O5 C4 C6 5.2(4) . . . 3_666 ?
Tm1 O6 C6 C4 6.9(4) 3_666 . . 3_666 ?
Tm1 O6 C6 C5 -173.2(2) 3_666 . . . ?
Cl1 C2 C3 O2 -1.2(5) . . . . ?
Cl1 C2 C3 C1 179.7(2) . . . 3_667 ?
Cl2 C5 C6 O6 0.7(5) . . . . ?
Cl2 C5 C6 C4 -179.4(2) . . . 3_666 ?
Cl3 C8 C9 O4 -0.1(5) . . . . ?
Cl3 C8 C9 C7 179.7(2) . . . 3_767 ?
O1 C1 C2 Cl1 -0.5(5) . . . . ?
O1 C1 C2 C3 180.0(3) . . . . ?
O3 C7 C8 Cl3 0.4(5) . . . . ?
O3 C7 C8 C9 -178.7(3) . . . . ?
O5 C4 C5 Cl2 -0.5(5) . . . . ?
O5 C4 C5 C6 178.8(3) . . . . ?
N1 C10 C11 C12 -2.4(8) . . . . ?
N2 C18 C19 C15 -1.8(8) . . . . ?
C1 C2 C3 O2 178.3(3) . . . . ?
C1 C2 C3 C1 -0.8(5) . . . 3_667 ?
C3 C1 C2 Cl1 -179.7(2) 3_667 . . . ?
C3 C1 C2 C3 0.8(5) 3_667 . . . ?
C4 C5 C6 O6 -178.6(3) . . . . ?
C4 C5 C6 C4 1.2(5) . . . 3_666 ?
C6 C4 C5 Cl2 179.4(2) 3_666 . . . ?
C6 C4 C5 C6 -1.2(5) 3_666 . . . ?
C7 C8 C9 O4 179.1(3) . . . . ?
C7 C8 C9 C7 -1.2(5) . . . 3_767 ?
C9 C7 C8 Cl3 -179.7(2) 3_767 . . . ?
C9 C7 C8 C9 1.2(5) 3_767 . . . ?
C10 N1 C14 C13 0.2(7) . . . . ?
C10 C11 C12 C13 -0.6(7) . . . . ?
C10 C11 C12 C15 -179.5(4) . . . . ?
C11 C12 C13 C14 3.1(6) . . . . ?
C11 C12 C15 C16 -56.0(6) . . . . ?
C11 C12 C15 C19 124.7(5) . . . . ?
C12 C13 C14 N1 -3.0(7) . . . . ?
C12 C15 C16 C17 178.5(4) . . . . ?
C12 C15 C19 C18 -177.1(4) . . . . ?
C13 C12 C15 C16 125.0(5) . . . . ?
C13 C12 C15 C19 -54.3(6) . . . . ?
C14 N1 C10 C11 2.5(8) . . . . ?
C15 C12 C13 C14 -178.0(4) . . . . ?
C15 C16 C17 N2 -1.4(8) . . . . ?
C16 C15 C19 C18 3.6(7) . . . . ?
C17 N2 C18 C19 -1.6(8) . . . . ?
C18 N2 C17 C16 3.3(8) . . . . ?
C19 C15 C16 C17 -2.1(7) . . . . ?
