#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:55:59 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704031.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_7704031
loop_
_publ_author_name
'De Bellis, Jacopo'
'Bellucci, Luca'
'Bottaro, Gregorio'
'Labella, Luca'
'Marchetti, Fabio'
'Samaritani, Simona'
'Belli Dell'Amico, Daniela'
'Armelao, Lidia'
_publ_section_title
;
 Single-crystal-to-single-crystal post-synthetic modifications of
 three-dimensional LOFs (Ln = Gd, Eu): a way to modulate their
 luminescence and thermometric properties.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6030
_journal_page_last               6042
_journal_paper_doi               10.1039/d0dt00449a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C18 H20 N2 O11 Gd, C H Cl3'
_chemical_formula_sum            'C19 H21 Cl3 Gd N2 O11'
_chemical_formula_weight         716.98
_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_method           SHELXL-2014/7
_audit_update_record
;
2019-09-30 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                97.296(3)
_cell_angle_beta                 111.893(3)
_cell_angle_gamma                101.042(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6393(13)
_cell_length_b                   11.1570(13)
_cell_length_c                   11.7912(15)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.96
_cell_measurement_theta_min      2.47
_cell_volume                     1244.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34357
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_min         3.007
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  0.6510
_exptl_absorpt_correction_T_min  0.4136
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS-2016/2'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_description       Prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.290
_refine_diff_density_max         3.257
_refine_diff_density_min         -2.408
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0508
_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)+(0.0327P)²+14.8482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4645
_reflns_number_total             5094
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00449a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' 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 

 Adding full bibliography for 7704030--7704032.cif.
;
_cod_original_formula_sum        'C19 H21 Cl3 N2 O11 Gd'
_cod_database_code               7704031
_shelx_shelxl_version_number     2014/7
_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_min   0.381
_shelx_estimated_absorpt_t_max   0.472
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
Gd1 Gd 0.10941(3) 0.53613(3) 0.69485(3) 0.02003(12) Uani 1 1 d . . . . .
C1 C 0.3024(8) 0.7626(7) 0.8568(8) 0.0330(17) Uani 1 1 d . . . . .
C2 C 0.4059(8) 0.8859(7) 0.9296(8) 0.0375(19) Uani 1 1 d . . . . .
C3 C 0.3632(9) 0.9745(8) 0.9892(10) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.2712 0.9570 0.9824 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5443(9) 0.9103(8) 0.9406(10) 0.050(3) Uani 1 1 d . . . . .
C5 C 0.2064(7) 0.4855(6) 0.4360(7) 0.0240(14) Uani 1 1 d . . . . .
C6 C 0.3583(7) 0.4941(7) 0.4684(7) 0.0273(15) Uani 1 1 d . . . . .
C7 C 0.4544(8) 0.5333(8) 0.5926(7) 0.0320(17) Uani 1 1 d . . . . .
H7 H 0.4238 0.5555 0.6547 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4037(8) 0.4602(8) 0.3746(8) 0.0358(18) Uani 1 1 d . . . . .
C9 C -0.0343(7) 0.2519(6) 0.4979(6) 0.0211(13) Uani 1 1 d . . . . .
C10 C -0.0206(7) 0.1201(6) 0.4958(6) 0.0250(14) Uani 1 1 d . . . . .
C11 C 0.0032(9) 0.0731(7) 0.6046(7) 0.0310(16) Uani 1 1 d . . . . .
H11 H 0.0050 0.1229 0.6749 0.037 Uiso 1 1 calc R U . . .
C12 C -0.0241(9) 0.0435(7) 0.3891(7) 0.0305(16) Uani 1 1 d . . . . .
C13 C 0.1172(12) 0.3759(10) 0.9259(10) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.2101 0.3744 0.9680 0.063 Uiso 1 1 calc R U . . .
C14 C 0.0542(16) 0.1897(13) 0.9968(15) 0.084(4) Uani 1 1 d . . . . .
H14A H -0.0314 0.1337 0.9875 0.126 Uiso 1 1 calc R U . . .
H14B H 0.1053 0.1442 0.9637 0.126 Uiso 1 1 calc R U . . .
H14C H 0.1100 0.2265 1.0840 0.126 Uiso 1 1 calc R U . . .
C15 C -0.1250(13) 0.2903(17) 0.8697(16) 0.094(5) Uani 1 1 d . . . . .
H15A H -0.1834 0.2191 0.8799 0.141 Uiso 1 1 calc R U . . .
H15B H -0.1376 0.3656 0.9081 0.141 Uiso 1 1 calc R U . . .
H15C H -0.1506 0.2876 0.7821 0.141 Uiso 1 1 calc R U . . .
C16 C 0.3105(11) 0.3303(10) 0.7330(11) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.2401 0.2772 0.6607 0.071 Uiso 1 1 calc R U . . .
C17 C 0.434(3) 0.169(2) 0.743(2) 0.166(11) Uani 1 1 d . . . . .
H17A H 0.5238 0.1581 0.7949 0.249 Uiso 1 1 calc R U . . .
H17B H 0.3609 0.1063 0.7461 0.249 Uiso 1 1 calc R U . . .
H17C H 0.4258 0.1613 0.6583 0.249 Uiso 1 1 calc R U . . .
C18 C 0.5380(16) 0.3722(18) 0.8916(18) 0.122(7) Uani 1 1 d . . . . .
H18A H 0.6110 0.3302 0.9203 0.183 Uiso 1 1 calc R U . . .
H18B H 0.5725 0.4465 0.8675 0.183 Uiso 1 1 calc R U . . .
H18C H 0.5092 0.3946 0.9576 0.183 Uiso 1 1 calc R U . . .
N1 N 0.0217(9) 0.2880(8) 0.9290(8) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.4237(10) 0.2928(10) 0.7886(10) 0.067(3) Uani 1 1 d . . . . .
O1 O 0.1864(5) 0.7331(5) 0.8618(5) 0.0313(11) Uani 1 1 d . . . . .
O2 O 0.3392(6) 0.6884(5) 0.7914(6) 0.0427(15) Uani 1 1 d . . . . .
O3 O 0.5939(8) 0.8273(8) 0.8873(10) 0.094(4) Uani 1 1 d . . . . .
H3A H 0.5309 0.7634 0.8487 0.140 Uiso 1 1 calc R U . . .
O4 O 0.1645(5) 0.5059(5) 0.5212(5) 0.0305(11) Uani 1 1 d . . . . .
O5 O -0.1232(5) 0.5427(5) 0.6786(5) 0.0335(12) Uani 1 1 d . . . . .
O6 O 0.3173(6) 0.4204(8) 0.2515(5) 0.061(2) Uani 1 1 d . . . . .
H6 H 0.2368 0.4198 0.2419 0.091 Uiso 1 1 calc R U . . .
O7 O -0.0056(5) 0.3214(4) 0.6016(5) 0.0287(11) Uani 1 1 d . . . . .
O8 O 0.0710(6) 0.7152(4) 0.6058(5) 0.0307(11) Uani 1 1 d . . . . .
O9 O -0.0470(9) 0.0798(6) 0.2781(6) 0.0529(19) Uani 1 1 d . . . . .
H9 H -0.0580 0.1507 0.2844 0.079 Uiso 1 1 calc R U . . .
O10 O 0.0953(7) 0.4627(6) 0.8710(6) 0.0466(15) Uani 1 1 d . . . . .
O11 O 0.2913(6) 0.4280(6) 0.7686(6) 0.0471(15) Uani 1 1 d . . . . .
C19A C 0.5956(14) 0.8588(13) 0.6434(12) 0.298(5) Uiso 0.658(9) 1 d G U P A 1
H19A H 0.5995 0.8017 0.7007 0.447 Uiso 0.658(9) 1 d G U P A 1
Cl1A Cl 0.4202(12) 0.8584(16) 0.5625(17) 0.298(5) Uiso 0.658(9) 1 d G U P A 1
Cl2A Cl 0.6952(16) 1.0086(16) 0.7321(14) 0.298(5) Uiso 0.658(9) 1 d G U P A 1
Cl3A Cl 0.6647(16) 0.8053(16) 0.5393(16) 0.298(5) Uiso 0.658(9) 1 d G U P A 1
C19B C 0.4769(13) 0.8223(13) 0.5272(13) 0.298(5) Uiso 0.342(9) 1 d G U P A 2
H19B H 0.4376 0.7917 0.5844 0.447 Uiso 0.342(9) 1 d G U P A 2
Cl1B Cl 0.4009(17) 0.9408(19) 0.4719(17) 0.298(5) Uiso 0.342(9) 1 d G U P A 2
Cl2B Cl 0.6586(12) 0.8805(13) 0.6101(13) 0.298(5) Uiso 0.342(9) 1 d G U P A 2
Cl3B Cl 0.437(2) 0.6972(16) 0.4032(18) 0.298(5) Uiso 0.342(9) 1 d G U P A 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1500
1.00 0.00 0.00 0.1300
0.00 1.00 0.00 0.0960
0.00 -1.00 0.00 0.1490
0.00 -1.00 1.00 0.1330
0.00 1.00 -1.00 0.1170
-1.00 0.00 2.00 0.1350
1.00 0.00 -2.00 0.1750
0.00 0.00 -1.00 0.1400
0.00 0.00 1.00 0.0890
-1.00 0.00 1.00 0.1520
1.00 0.00 -1.00 0.1720
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
O4 Gd1 O10 147.6(2) . . ?
O4 Gd1 O7 77.85(18) . . ?
O10 Gd1 O7 79.7(2) . . ?
O4 Gd1 O8 75.79(18) . . ?
O10 Gd1 O8 136.5(2) . . ?
O7 Gd1 O8 128.23(17) . . ?
O4 Gd1 O11 79.5(2) . . ?
O10 Gd1 O11 72.4(2) . . ?
O7 Gd1 O11 75.3(2) . . ?
O8 Gd1 O11 139.7(2) . . ?
O4 Gd1 O5 123.06(18) . . ?
O10 Gd1 O5 76.0(2) . . ?
O7 Gd1 O5 82.07(19) . . ?
O8 Gd1 O5 76.41(19) . . ?
O11 Gd1 O5 143.8(2) . . ?
O4 Gd1 O2 83.9(2) . . ?
O10 Gd1 O2 101.1(2) . . ?
O7 Gd1 O2 143.62(18) . . ?
O8 Gd1 O2 75.6(2) . . ?
O11 Gd1 O2 70.5(2) . . ?
O5 Gd1 O2 133.85(19) . . ?
O4 Gd1 O1 128.05(18) . . ?
O10 Gd1 O1 75.9(2) . . ?
O7 Gd1 O1 154.06(18) . . ?
O8 Gd1 O1 68.15(18) . . ?
O11 Gd1 O1 105.2(2) . . ?
O5 Gd1 O1 83.48(18) . . ?
O2 Gd1 O1 52.16(18) . . ?
O4 Gd1 C1 105.9(2) . . ?
O10 Gd1 C1 89.7(2) . . ?
O7 Gd1 C1 163.3(2) . . ?
O8 Gd1 C1 68.0(2) . . ?
O11 Gd1 C1 89.2(2) . . ?
O5 Gd1 C1 108.1(2) . . ?
O2 Gd1 C1 26.5(2) . . ?
O1 Gd1 C1 25.8(2) . . ?
O1 C1 O2 121.2(7) . . ?
O1 C1 C2 121.4(7) . . ?
O2 C1 C2 117.4(7) . . ?
O1 C1 Gd1 62.5(4) . . ?
O2 C1 Gd1 59.1(4) . . ?
C2 C1 Gd1 173.7(6) . . ?
C3 C2 C4 120.1(7) . . ?
C3 C2 C1 118.8(7) . . ?
C4 C2 C1 121.1(7) . . ?
C2 C3 C4 121.0(8) . 2_677 ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 2_677 . ?
O3 C4 C3 117.8(8) . 2_677 ?
O3 C4 C2 123.2(7) . . ?
C3 C4 C2 118.9(8) 2_677 . ?
O4 C5 O5 121.8(6) . 2_566 ?
O4 C5 C6 120.1(6) . . ?
O5 C5 C6 118.1(6) 2_566 . ?
C7 C6 C8 119.8(6) . . ?
C7 C6 C5 119.8(6) . . ?
C8 C6 C5 120.4(6) . . ?
C6 C7 C8 120.8(7) . 2_666 ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 2_666 . ?
O6 C8 C7 116.9(7) . 2_666 ?
O6 C8 C6 123.8(7) . . ?
C7 C8 C6 119.4(7) 2_666 . ?
O7 C9 O8 125.1(6) . 2_566 ?
O7 C9 C10 118.3(6) . . ?
O8 C9 C10 116.6(6) 2_566 . ?
C11 C10 C12 118.4(6) . . ?
C11 C10 C9 119.4(6) . . ?
C12 C10 C9 122.1(6) . . ?
C12 C11 C10 122.3(7) 2_556 . ?
C12 C11 H11 118.8 2_556 . ?
C10 C11 H11 118.8 . . ?
C11 C12 O9 117.4(7) 2_556 . ?
C11 C12 C10 119.3(7) 2_556 . ?
O9 C12 C10 123.3(6) . . ?
O10 C13 N1 125.1(10) . . ?
O10 C13 H13 117.4 . . ?
N1 C13 H13 117.4 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O11 C16 N2 124.9(11) . . ?
O11 C16 H16 117.6 . . ?
N2 C16 H16 117.6 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 N1 C14 122.6(10) . . ?
C13 N1 C15 119.3(10) . . ?
C14 N1 C15 118.0(10) . . ?
C16 N2 C18 120.5(11) . . ?
C16 N2 C17 121.1(13) . . ?
C18 N2 C17 118.4(13) . . ?
C1 O1 Gd1 91.7(4) . . ?
C1 O2 Gd1 94.5(4) . . ?
C4 O3 H3A 109.5 . . ?
C5 O4 Gd1 173.1(5) . . ?
C5 O5 Gd1 108.7(4) 2_566 . ?
C8 O6 H6 109.5 . . ?
C9 O7 Gd1 134.4(4) . . ?
C9 O8 Gd1 141.4(4) 2_566 . ?
C12 O9 H9 109.5 . . ?
C13 O10 Gd1 141.0(7) . . ?
C16 O11 Gd1 136.0(7) . . ?
Cl3A C19A Cl1A 110.6 . . ?
Cl3A C19A Cl2A 110.6 . . ?
Cl1A C19A Cl2A 110.6 . . ?
Cl3A C19A H19A 108.3 . . ?
Cl1A C19A H19A 108.3 . . ?
Cl2A C19A H19A 108.3 . . ?
Cl3B C19B Cl1B 110.6 . . ?
Cl3B C19B Cl2B 110.6 . . ?
Cl1B C19B Cl2B 110.6 . . ?
Cl3B C19B H19B 108.3 . . ?
Cl1B C19B H19B 108.3 . . ?
Cl2B C19B H19B 108.3 . . ?
C19B Cl1B Cl1B 89.9(8) . 2_676 ?
C19B Cl1B Cl2B 168(2) . 2_676 ?
Cl1B Cl1B Cl2B 79.4(15) 2_676 2_676 ?
C19B Cl2B Cl1B 79.4(10) . 2_676 ?
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
Gd1 O4 2.334(5) . ?
Gd1 O10 2.372(6) . ?
Gd1 O7 2.378(5) . ?
Gd1 O8 2.406(5) . ?
Gd1 O11 2.421(6) . ?
Gd1 O5 2.426(5) . ?
Gd1 O2 2.450(5) . ?
Gd1 O1 2.526(5) . ?
Gd1 C1 2.848(7) . ?
C1 O1 1.240(10) . ?
C1 O2 1.273(10) . ?
C1 C2 1.502(10) . ?
C2 C3 1.383(12) . ?
C2 C4 1.398(12) . ?
C3 C4 1.394(11) 2_677 ?
C3 H3 0.9300 . ?
C4 O3 1.348(11) . ?
C4 C3 1.394(11) 2_677 ?
C5 O4 1.254(9) . ?
C5 O5 1.266(9) 2_566 ?
C5 C6 1.495(9) . ?
C6 C7 1.390(10) . ?
C6 C8 1.401(11) . ?
C7 C8 1.397(10) 2_666 ?
C7 H7 0.9300 . ?
C8 O6 1.354(10) . ?
C8 C7 1.397(10) 2_666 ?
C9 O7 1.256(8) . ?
C9 O8 1.263(8) 2_566 ?
C9 C10 1.503(9) . ?
C10 C11 1.402(10) . ?
C10 C12 1.412(10) . ?
C11 C12 1.366(10) 2_556 ?
C11 H11 0.9300 . ?
C12 C11 1.366(10) 2_556 ?
C12 O9 1.369(9) . ?
C13 O10 1.243(11) . ?
C13 N1 1.285(13) . ?
C13 H13 0.9300 . ?
C14 N1 1.457(14) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N1 1.460(15) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O11 1.200(12) . ?
C16 N2 1.315(12) . ?
C16 H16 0.9300 . ?
C17 N2 1.458(18) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N2 1.397(18) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O3 H3A 0.8200 . ?
O5 C5 1.266(9) 2_566 ?
O6 H6 0.8200 . ?
O8 C9 1.263(8) 2_566 ?
O9 H9 0.8200 . ?
C19A Cl3A 1.7497 . ?
C19A Cl1A 1.7497 . ?
C19A Cl2A 1.7497 . ?
C19A H19A 0.9810 . ?
C19B Cl3B 1.7496 . ?
C19B Cl1B 1.7497 . ?
C19B Cl2B 1.7497 . ?
C19B H19B 0.9809 . ?
Cl1B Cl1B 2.07(4) 2_676 ?
Cl1B Cl2B 2.41(4) 2_676 ?
Cl2B Cl1B 2.41(3) 2_676 ?
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
C7 H7 O2 0.93 2.57 3.452(9) 158.8 .
C7 H7 O11 0.93 2.63 3.349(11) 134.1 .
C15 H15A Cl2A 0.96 2.52 3.20(8) 128.3 1_445
C16 H16 O7 0.93 2.61 3.110(11) 114.6 .
C17 H17A Cl2A 0.96 2.92 3.61(8) 129.9 1_545
C17 H17C Cl3A 0.96 2.28 3.16(7) 153.7 2_666
C17 H17C Cl1B 0.96 2.98 3.68(8) 131.0 1_545
C17 H17C Cl2B 0.96 2.90 3.84(7) 168.7 2_666
C17 H17C Cl3B 0.96 2.31 2.95(6) 123.2 2_666
C18 H18B O6 0.96 2.58 3.48(2) 157.4 2_666
O3 H3A O2 0.82 1.87 2.585(9) 145.4 .
O6 H6 O5 0.82 1.86 2.573(8) 145.1 2_566
O9 H9 O1 0.82 2.45 3.085(8) 134.8 2_566
O9 H9 O8 0.82 1.91 2.619(8) 144.0 2_566
C19A H19A O3 0.98 2.21 2.947(16) 131.2 .
