#------------------------------------------------------------------------------
#$Date: 2019-09-18 21:32:40 +0300 (Wed, 18 Sep 2019) $
#$Revision: 218501 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/10/7201089.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_7201089
loop_
_publ_author_name
'Yang, Li-Zi'
'Li, Yu'
'Jiang, Long'
'Feng, Xiao-Long'
'Lu, Tong-Bu'
_publ_section_title
;
 Size and temperature dependent encapsulation of tetrahedral anions by a
 protonated cryptand host
;
_journal_coden_ASTM              CRECF4
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2375
_journal_page_last               2380
_journal_paper_doi               10.1039/b904838c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C38 H79 Cl6 N9 O32'
_chemical_formula_weight         1386.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.519(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4289(17)
_cell_length_b                   19.667(3)
_cell_length_c                   27.089(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6049.5(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27601
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.8909
_exptl_absorpt_correction_T_min  0.8501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         11615
_refine_ls_number_restraints     392
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1315P)²+4.4262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2477
_reflns_number_gt                6445
_reflns_number_total             11615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B904838C.txt
_cod_data_source_block           704142m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-18
;
_cod_original_cell_volume        6049.7(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7201089
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C7 C 0.2271(4) 0.3188(2) 0.43903(18) 0.0376(11) Uani 1 1 d . . .
H7A H 0.2255 0.3197 0.4755 0.045 Uiso 1 1 calc R . .
H7B H 0.2903 0.2872 0.4319 0.045 Uiso 1 1 calc R . .
C8 C 0.1100(4) 0.2912(2) 0.41502(17) 0.0345(11) Uani 1 1 d . . .
H8A H 0.1002 0.2440 0.4265 0.041 Uiso 1 1 calc R . .
H8B H 0.0453 0.3188 0.4259 0.041 Uiso 1 1 calc R . .
C9 C 0.3745(4) 0.4078(3) 0.44677(18) 0.0381(12) Uani 1 1 d . . .
H9A H 0.3725 0.4068 0.4832 0.046 Uiso 1 1 calc R . .
H9B H 0.3906 0.4552 0.4374 0.046 Uiso 1 1 calc R . .
C10 C 0.4756(4) 0.3632(3) 0.43417(17) 0.0359(11) Uani 1 1 d . . .
H10A H 0.5506 0.3814 0.4509 0.043 Uiso 1 1 calc R . .
H10B H 0.4650 0.3167 0.4469 0.043 Uiso 1 1 calc R . .
C11 C 0.1697(4) 0.4358(2) 0.43753(18) 0.0371(11) Uani 1 1 d . . .
H11A H 0.1752 0.4361 0.4743 0.045 Uiso 1 1 calc R . .
H11B H 0.0903 0.4189 0.4249 0.045 Uiso 1 1 calc R . .
C12 C 0.1814(5) 0.5083(2) 0.41973(18) 0.0378(12) Uani 1 1 d . . .
H12A H 0.1154 0.5358 0.4297 0.045 Uiso 1 1 calc R . .
H12B H 0.2558 0.5280 0.4359 0.045 Uiso 1 1 calc R . .
C13 C 0.1506(6) 0.5818(3) 0.13067(19) 0.0478(14) Uani 1 1 d . G .
H13A H 0.0685 0.5854 0.1147 0.057 Uiso 1 1 calc R . .
H13B H 0.1949 0.6215 0.1201 0.057 Uiso 1 1 calc R . .
C14 C 0.1507(5) 0.5835(2) 0.18656(19) 0.0438(13) Uani 1 1 d . . .
C15 C 0.2504(6) 0.6054(3) 0.2168(2) 0.0478(14) Uani 1 1 d . . .
H15 H 0.3182 0.6200 0.2024 0.057 Uiso 1 1 calc R . .
C16 C 0.2501(6) 0.6056(3) 0.2678(2) 0.0496(14) Uani 1 1 d . . .
H16 H 0.3181 0.6203 0.2885 0.059 Uiso 1 1 calc R . .
C17 C 0.1514(5) 0.5847(2) 0.28894(19) 0.0407(12) Uani 1 1 d . . .
C18 C 0.0521(5) 0.5646(3) 0.2584(2) 0.0497(14) Uani 1 1 d . . .
H18 H -0.0166 0.5513 0.2726 0.060 Uiso 1 1 calc R . .
C19 C 0.0521(5) 0.5638(3) 0.2074(2) 0.0515(15) Uani 1 1 d . . .
H19 H -0.0163 0.5496 0.1867 0.062 Uiso 1 1 calc R . .
C20 C 0.1521(6) 0.5825(3) 0.34479(19) 0.0480(14) Uani 1 1 d . . .
H20A H 0.2113 0.6151 0.3604 0.058 Uiso 1 1 calc R . .
H20B H 0.0739 0.5963 0.3537 0.058 Uiso 1 1 calc R . .
C21 C 0.6086(4) 0.3444(3) 0.15405(19) 0.0409(12) Uani 1 1 d . G .
H21A H 0.6622 0.3816 0.1464 0.049 Uiso 1 1 calc R . .
H21B H 0.6382 0.3016 0.1408 0.049 Uiso 1 1 calc R . .
C22 C 0.6099(4) 0.3385(3) 0.20926(18) 0.0353(11) Uani 1 1 d . . .
C23 C 0.5870(4) 0.2770(3) 0.23163(19) 0.0396(12) Uani 1 1 d . . .
H23 H 0.5735 0.2373 0.2118 0.048 Uiso 1 1 calc R . .
C24 C 0.5838(4) 0.2731(2) 0.28239(19) 0.0377(12) Uani 1 1 d . . .
H24 H 0.5682 0.2306 0.2971 0.045 Uiso 1 1 calc R . .
C25 C 0.6027(4) 0.3297(3) 0.31196(18) 0.0344(11) Uani 1 1 d . . .
C26 C 0.6308(4) 0.3913(3) 0.29014(19) 0.0385(12) Uani 1 1 d . . .
H26 H 0.6480 0.4304 0.3103 0.046 Uiso 1 1 calc R . .
C27 C 0.6333(4) 0.3952(3) 0.23942(19) 0.0397(12) Uani 1 1 d . . .
H27 H 0.6514 0.4373 0.2249 0.048 Uiso 1 1 calc R . .
C28 C 0.5936(4) 0.3264(3) 0.36727(18) 0.0385(12) Uani 1 1 d . . .
H28A H 0.5941 0.2783 0.3780 0.046 Uiso 1 1 calc R . .
H28B H 0.6625 0.3493 0.3855 0.046 Uiso 1 1 calc R . .
C29 C 0.0107(4) 0.2527(3) 0.12217(19) 0.0398(12) Uani 1 1 d . G .
H29A H 0.0279 0.2065 0.1104 0.048 Uiso 1 1 calc R . .
H29B H -0.0668 0.2668 0.1052 0.048 Uiso 1 1 calc R . .
C30 C 0.0046(4) 0.2506(2) 0.17697(18) 0.0342(11) Uani 1 1 d . . .
C31 C -0.0798(4) 0.2879(3) 0.1989(2) 0.0415(12) Uani 1 1 d . . .
H31 H -0.1358 0.3144 0.1786 0.050 Uiso 1 1 calc R . .
C32 C -0.0828(4) 0.2869(3) 0.24948(19) 0.0400(12) Uani 1 1 d . . .
H32 H -0.1415 0.3123 0.2636 0.048 Uiso 1 1 calc R . .
C33 C -0.0010(4) 0.2493(2) 0.28037(18) 0.0352(11) Uani 1 1 d . . .
C34 C 0.0824(4) 0.2109(2) 0.25823(18) 0.0349(11) Uani 1 1 d . . .
H34 H 0.1380 0.1842 0.2785 0.042 Uiso 1 1 calc R . .
C35 C 0.0848(4) 0.2115(2) 0.20723(18) 0.0358(11) Uani 1 1 d . . .
H35 H 0.1416 0.1850 0.1928 0.043 Uiso 1 1 calc R . .
C36 C -0.0001(4) 0.2501(3) 0.33537(18) 0.0366(11) Uani 1 1 d . . .
H36A H 0.0066 0.2030 0.3482 0.044 Uiso 1 1 calc R . .
H36B H -0.0752 0.2694 0.3440 0.044 Uiso 1 1 calc R . .
C37 C 0.8252(6) 0.2307(4) 0.4741(2) 0.0614(17) Uani 1 1 d . . .
C38 C 0.7467(6) 0.2613(4) 0.5057(3) 0.075(2) Uani 1 1 d . . .
H38A H 0.7528 0.2372 0.5375 0.112 Uiso 1 1 calc R . .
H38B H 0.6656 0.2585 0.4896 0.112 Uiso 1 1 calc R . .
H38C H 0.7682 0.3092 0.5115 0.112 Uiso 1 1 calc R . .
Cl1 Cl 0.26306(9) 0.39155(6) 0.23772(4) 0.0314(3) Uani 1 1 d . . .
Cl2 Cl 0.11870(11) 0.94551(7) 0.40659(5) 0.0471(4) Uani 1 1 d . . .
Cl4 Cl 0.46797(14) 0.65122(7) 0.41658(5) 0.0510(4) Uani 1 1 d . . .
N1 N 0.2683(3) 0.39300(18) 0.05989(14) 0.0297(8) Uani 1 1 d D . .
N2 N 0.2049(4) 0.5178(2) 0.11370(14) 0.0385(10) Uani 1 1 d . . .
H2A H 0.2817 0.5150 0.1280 0.046 Uiso 1 1 calc R A 1
H2B H 0.1647 0.4809 0.1242 0.046 Uiso 1 1 calc R A 1
N3 N 0.4878(3) 0.3586(2) 0.12901(14) 0.0351(9) Uani 1 1 d . . .
H3A H 0.4380 0.3242 0.1364 0.042 Uiso 1 1 calc R B 1
H3B H 0.4606 0.3985 0.1413 0.042 Uiso 1 1 calc R B 1
N4 N 0.1023(4) 0.3003(2) 0.10850(15) 0.0470(12) Uani 1 1 d . . .
H4A H 0.1733 0.2891 0.1262 0.056 Uiso 1 1 calc R C 1
H4B H 0.0833 0.3437 0.1175 0.056 Uiso 1 1 calc R C 1
N5 N 0.1011(3) 0.2918(2) 0.35919(14) 0.0343(9) Uani 1 1 d . . .
H5A H 0.0923 0.3359 0.3482 0.041 Uiso 1 1 calc R . .
H5B H 0.1701 0.2752 0.3493 0.041 Uiso 1 1 calc R . .
N6 N 0.4826(3) 0.36008(19) 0.37939(14) 0.0320(9) Uani 1 1 d . . .
H6A H 0.4792 0.4035 0.3667 0.038 Uiso 1 1 calc R . .
H6B H 0.4187 0.3364 0.3644 0.038 Uiso 1 1 calc R . .
N7 N 0.1809(4) 0.51220(18) 0.36409(14) 0.0343(9) Uani 1 1 d . . .
H7C H 0.2537 0.4997 0.3558 0.041 Uiso 1 1 calc R . .
H7D H 0.1263 0.4821 0.3492 0.041 Uiso 1 1 calc R . .
N8 N 0.2572(3) 0.38813(19) 0.42240(13) 0.0297(8) Uani 1 1 d . . .
N9 N 0.8886(6) 0.2061(4) 0.4511(3) 0.095(2) Uani 1 1 d . . .
O1 O 0.3184(3) 0.32566(18) 0.24101(13) 0.0495(10) Uani 1 1 d . . .
O2 O 0.2003(5) 0.3988(2) 0.18976(18) 0.0828(16) Uani 1 1 d . . .
O3 O 0.3488(4) 0.4438(2) 0.24417(15) 0.0636(12) Uani 1 1 d . . .
O4 O 0.1901(4) 0.3975(2) 0.2761(2) 0.0830(15) Uani 1 1 d . . .
O5 O 0.0107(3) 0.9311(2) 0.37527(14) 0.0530(10) Uani 1 1 d . . .
O6 O 0.1604(5) 0.8845(3) 0.4294(2) 0.110(2) Uani 1 1 d . . .
O7 O 0.2030(4) 0.9713(2) 0.37735(19) 0.0765(14) Uani 1 1 d . . .
O8 O 0.0946(4) 0.9945(3) 0.4419(2) 0.109(2) Uani 1 1 d . . .
O13 O 0.5268(6) 0.6257(3) 0.3761(2) 0.110(2) Uani 1 1 d . . .
O14 O 0.4287(5) 0.5973(3) 0.44315(19) 0.098(2) Uani 1 1 d . . .
O15 O 0.5446(5) 0.6933(2) 0.44691(17) 0.0912(18) Uani 1 1 d . . .
O16 O 0.3722(6) 0.6899(3) 0.3948(2) 0.117(2) Uani 1 1 d . . .
O1W O 0.3270(3) 0.25794(18) 0.33339(12) 0.0416(8) Uani 1 1 d . . .
H1C H 0.3241 0.2684 0.3018 0.050 Uiso 1 1 d R . .
H1D H 0.3285 0.2152 0.3359 0.050 Uiso 1 1 d R . .
O2W O 0.3291(3) 0.25409(18) 0.15147(13) 0.0507(10) Uani 1 1 d . . .
H2E H 0.3264 0.2679 0.1817 0.061 Uiso 1 1 d R . .
H2F H 0.3344 0.2113 0.1514 0.061 Uiso 1 1 d R . .
O3W O 0.4448(3) 0.49534(17) 0.15651(13) 0.0472(9) Uani 1 1 d . . .
H3E H 0.4282 0.4864 0.1860 0.057 Uiso 1 1 d R . .
H3F H 0.5010 0.5226 0.1571 0.057 Uiso 1 1 d R . .
O4W O 0.4254(3) 0.49376(17) 0.34306(13) 0.0441(9) Uani 1 1 d . . .
H4E H 0.4111 0.4878 0.3116 0.053 Uiso 1 1 d R . .
H4F H 0.4732 0.5254 0.3499 0.053 Uiso 1 1 d R . .
O5W O -0.0039(3) 0.4213(2) 0.32672(14) 0.0543(10) Uani 1 1 d . . .
H5F H 0.0676 0.4219 0.3212 0.065 Uiso 1 1 d R . .
H5E H -0.0210 0.4510 0.3474 0.065 Uiso 1 1 d R . .
O6W O -0.1108(7) 0.4446(4) 0.2318(3) 0.156(3) Uani 1 1 d . . .
H6F H -0.0960 0.4590 0.2022 0.188 Uiso 1 1 d R . .
H6E H -0.0540 0.4539 0.2559 0.188 Uiso 1 1 d R . .
O7W O 0.1927(5) 0.1342(3) 0.3852(3) 0.111(2) Uani 1 1 d . . .
O8W O 0.9939(7) 0.6418(4) 0.4695(3) 0.056(2) Uani 0.50 1 d P . .
O9W O 0.7857(7) 0.6371(3) 0.4078(4) 0.068(3) Uani 0.50 1 d P . .
Cl6B Cl 1.1435(8) 0.5696(5) 0.5470(4) 0.0555(8) Uani 0.17 1 d PD . .
O21B O 1.144(3) 0.6044(15) 0.5938(8) 0.055(7) Uani 0.17 1 d PDU . .
O22B O 1.2619(12) 0.5605(13) 0.5341(9) 0.058(5) Uani 0.17 1 d PDU . .
O23B O 1.077(2) 0.6074(12) 0.5082(8) 0.093(8) Uani 0.17 1 d PDU . .
O24B O 1.094(2) 0.5026(8) 0.5497(9) 0.042(6) Uani 0.17 1 d PDU . .
Cl6 Cl 1.1709(7) 0.5436(5) 0.5740(3) 0.0555(8) Uani 0.43 1 d PDU D 1
O22 O 1.1478(14) 0.6146(5) 0.5837(5) 0.068(3) Uani 0.43 1 d PDU D 1
O23 O 1.2877(8) 0.5308(7) 0.5629(6) 0.079(3) Uani 0.43 1 d PDU D 1
O21 O 1.0944(10) 0.5219(6) 0.5319(4) 0.073(3) Uani 0.43 1 d PDU D 1
O24 O 1.1357(10) 0.5025(6) 0.6144(4) 0.087(3) Uani 0.43 1 d PDU D 1
Cl6A Cl 1.1872(8) 0.5446(5) 0.5700(4) 0.0555(8) Uani 0.40 1 d PD E 2
O22A O 1.1032(10) 0.4909(6) 0.5729(6) 0.076(4) Uani 0.40 1 d PDU E 2
O21A O 1.1838(17) 0.5697(9) 0.5207(4) 0.125(5) Uani 0.40 1 d PDU E 2
O23A O 1.3036(7) 0.5238(6) 0.5906(4) 0.052(3) Uani 0.40 1 d PDU E 2
O24A O 1.1575(13) 0.5975(6) 0.6046(4) 0.052(3) Uani 0.40 1 d PDU E 2
Cl5 Cl 0.3677(14) 0.0959(9) 0.2524(5) 0.0444(10) Uani 0.343(14) 1 d PD F 1
O17 O 0.377(2) 0.1641(10) 0.2347(8) 0.051(5) Uani 0.343(14) 1 d PDU F 1
O18 O 0.3602(15) 0.0960(8) 0.3049(4) 0.067(5) Uani 0.343(14) 1 d PDU F 1
O19 O 0.4692(19) 0.0573(17) 0.2419(11) 0.059(7) Uani 0.343(14) 1 d PDU F 1
O20 O 0.2654(14) 0.0647(9) 0.2265(8) 0.077(5) Uani 0.343(14) 1 d PDU F 1
Cl5' Cl 0.3529(7) 0.0909(4) 0.2446(2) 0.0444(10) Uani 0.657(14) 1 d PD F 2
O17' O 0.3597(13) 0.1632(5) 0.2472(4) 0.055(3) Uani 0.657(14) 1 d PDU F 2
O18' O 0.2929(8) 0.0665(4) 0.2849(3) 0.073(3) Uani 0.657(14) 1 d PDU F 2
O19' O 0.4673(10) 0.0604(9) 0.2479(6) 0.057(3) Uani 0.657(14) 1 d PDU F 2
O20' O 0.2839(8) 0.0709(5) 0.1994(4) 0.078(3) Uani 0.657(14) 1 d PDU F 2
C1 C 0.2852(6) 0.4624(3) 0.0418(2) 0.0309(18) Uani 0.674(8) 1 d PDU G 1
H1A H 0.2760 0.4616 0.0051 0.037 Uiso 0.674(8) 1 calc PR G 1
H1B H 0.3671 0.4766 0.0530 0.037 Uiso 0.674(8) 1 calc PR G 1
C2 C 0.2022(4) 0.5155(2) 0.05873(17) 0.0357(11) Uani 0.674(8) 1 d PDU G 1
H2C H 0.2241 0.5607 0.0466 0.043 Uiso 0.674(8) 1 calc PR G 1
H2D H 0.1210 0.5053 0.0438 0.043 Uiso 0.674(8) 1 calc PR G 1
C3 C 0.3613(6) 0.3486(4) 0.0460(3) 0.0351(19) Uani 0.674(8) 1 d PDU G 1
H3C H 0.3654 0.3530 0.0098 0.042 Uiso 0.674(8) 1 calc PR G 1
H3D H 0.3404 0.3009 0.0527 0.042 Uiso 0.674(8) 1 calc PR G 1
C4 C 0.4849(4) 0.3642(3) 0.07389(18) 0.0407(12) Uani 0.674(8) 1 d PDU G 1
H4C H 0.5429 0.3321 0.0625 0.049 Uiso 0.674(8) 1 calc PR G 1
H4D H 0.5086 0.4107 0.0653 0.049 Uiso 0.674(8) 1 calc PR G 1
C5 C 0.1524(6) 0.3689(4) 0.0341(2) 0.0357(19) Uani 0.674(8) 1 d PDU G 1
H5C H 0.1580 0.3651 -0.0019 0.043 Uiso 0.674(8) 1 calc PR G 1
H5D H 0.0908 0.4030 0.0389 0.043 Uiso 0.674(8) 1 calc PR G 1
C6 C 0.1160(5) 0.2994(3) 0.05410(18) 0.0426(13) Uani 0.674(8) 1 d PDU G 1
H6C H 0.0404 0.2852 0.0354 0.051 Uiso 0.674(8) 1 calc PR G 1
H6D H 0.1761 0.2651 0.0480 0.051 Uiso 0.674(8) 1 calc PR G 1
C1' C 0.1899(14) 0.4429(6) 0.0367(5) 0.040(4) Uani 0.326(8) 1 d PDU G 2
H1'A H 0.1082 0.4273 0.0385 0.048 Uiso 0.326(8) 1 calc PR G 2
H1'B H 0.2019 0.4454 0.0012 0.048 Uiso 0.326(8) 1 calc PR G 2
C2' C 0.2022(4) 0.5155(2) 0.05873(17) 0.0357(11) Uani 0.326(8) 1 d PDU G 2
H2'A H 0.2756 0.5361 0.0494 0.043 Uiso 0.326(8) 1 calc PR G 2
H2'B H 0.1354 0.5434 0.0437 0.043 Uiso 0.326(8) 1 calc PR G 2
C3' C 0.3920(9) 0.4103(7) 0.0508(5) 0.037(4) Uani 0.326(8) 1 d PDU G 2
H3'A H 0.3959 0.4107 0.0145 0.044 Uiso 0.326(8) 1 calc PR G 2
H3'B H 0.4098 0.4569 0.0632 0.044 Uiso 0.326(8) 1 calc PR G 2
C4' C 0.4849(4) 0.3642(3) 0.07389(18) 0.0407(12) Uani 0.326(8) 1 d PDU G 2
H4'A H 0.5624 0.3807 0.0659 0.049 Uiso 0.326(8) 1 calc PR G 2
H4'B H 0.4723 0.3183 0.0591 0.049 Uiso 0.326(8) 1 calc PR G 2
C5' C 0.2425(11) 0.3219(6) 0.0425(5) 0.038(4) Uani 0.326(8) 1 d PDU G 2
H5'A H 0.3022 0.2907 0.0594 0.045 Uiso 0.326(8) 1 calc PR G 2
H5'B H 0.2471 0.3190 0.0063 0.045 Uiso 0.326(8) 1 calc PR G 2
C6' C 0.1160(5) 0.2994(3) 0.05410(18) 0.0426(13) Uani 0.326(8) 1 d PDU G 2
H6'A H 0.0567 0.3302 0.0365 0.051 Uiso 0.326(8) 1 calc PR G 2
H6'B H 0.1000 0.2528 0.0411 0.051 Uiso 0.326(8) 1 calc PR G 2
Cl3 Cl 0.489(2) 0.6401(12) 0.0819(8) 0.0484(8) Uani 0.200(8) 1 d PD H 1
O9 O 0.495(2) 0.5785(11) 0.0555(8) 0.068(6) Uani 0.200(8) 1 d PDU H 1
O10 O 0.3658(19) 0.6567(16) 0.0847(12) 0.122(9) Uani 0.200(8) 1 d PDU H 1
O11 O 0.540(3) 0.6946(14) 0.0560(10) 0.061(8) Uani 0.200(8) 1 d PDU H 1
O12 O 0.544(2) 0.6350(12) 0.1319(7) 0.084(7) Uani 0.200(8) 1 d PDU H 1
Cl3' Cl 0.4843(5) 0.6338(3) 0.07483(19) 0.0484(8) Uani 0.800(8) 1 d PD H 2
O9' O 0.5495(5) 0.5730(3) 0.0812(2) 0.0577(16) Uani 0.800(8) 1 d PDU H 2
O10' O 0.4105(5) 0.6279(4) 0.0291(2) 0.084(2) Uani 0.800(8) 1 d PDU H 2
O11' O 0.5602(8) 0.6898(4) 0.0732(3) 0.078(2) Uani 0.800(8) 1 d PDU H 2
O12' O 0.4060(7) 0.6412(3) 0.1127(3) 0.085(2) Uani 0.800(8) 1 d PDU H 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'
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
N8 C7 C8 114.9(4) . . ?
N8 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
N8 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N5 C8 C7 112.6(4) . . ?
N5 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N5 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N8 C9 C10 115.0(4) . . ?
N8 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
N8 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
N6 C10 C9 112.0(4) . . ?
N6 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N6 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N8 C11 C12 115.2(4) . . ?
N8 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
N8 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N7 C12 C11 112.0(4) . . ?
N7 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N7 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N2 C13 C14 111.8(4) . . ?
N2 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N2 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C19 C14 C15 120.0(5) . . ?
C19 C14 C13 119.8(5) . . ?
C15 C14 C13 120.1(5) . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.5(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.3(5) . . ?
C18 C17 C20 120.1(5) . . ?
C16 C17 C20 120.7(5) . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C14 C19 C18 120.0(6) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
N7 C20 C17 110.5(4) . . ?
N7 C20 H20A 109.6 . . ?
C17 C20 H20A 109.6 . . ?
N7 C20 H20B 109.6 . . ?
C17 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N3 C21 C22 111.8(4) . . ?
N3 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N3 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 118.4(5) . . ?
C27 C22 C21 120.2(5) . . ?
C23 C22 C21 121.4(5) . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 118.9(5) . . ?
C24 C25 C28 121.1(5) . . ?
C26 C25 C28 119.9(4) . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 121.1(5) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
N6 C28 C25 110.6(4) . . ?
N6 C28 H28A 109.5 . . ?
C25 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
N4 C29 C30 112.3(4) . . ?
N4 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
N4 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C35 C30 C31 118.7(5) . . ?
C35 C30 C29 120.0(5) . . ?
C31 C30 C29 121.4(4) . . ?
C32 C31 C30 120.9(5) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.9(5) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C34 118.1(5) . . ?
C32 C33 C36 121.5(5) . . ?
C34 C33 C36 120.4(4) . . ?
C35 C34 C33 120.9(5) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C30 120.5(5) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
C33 C36 N5 110.7(4) . . ?
C33 C36 H36A 109.5 . . ?
N5 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
N5 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
N9 C37 C38 177.5(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 Cl1 O2 112.8(4) . . ?
O4 Cl1 O3 107.9(3) . . ?
O2 Cl1 O3 108.1(3) . . ?
O4 Cl1 O1 108.7(3) . . ?
O2 Cl1 O1 108.6(3) . . ?
O3 Cl1 O1 110.6(3) . . ?
O8 Cl2 O6 111.6(4) . . ?
O8 Cl2 O7 109.5(3) . . ?
O6 Cl2 O7 109.5(4) . . ?
O8 Cl2 O5 108.2(3) . . ?
O6 Cl2 O5 108.4(3) . . ?
O7 Cl2 O5 109.5(3) . . ?
O14 Cl4 O15 111.4(3) . . ?
O14 Cl4 O16 110.4(4) . . ?
O15 Cl4 O16 109.4(4) . . ?
O14 Cl4 O13 109.6(4) . . ?
O15 Cl4 O13 109.7(4) . . ?
O16 Cl4 O13 106.2(4) . . ?
C1' N1 C3 137.6(7) . . ?
C1' N1 C1 46.7(7) . . ?
C3 N1 C1 110.0(5) . . ?
C1' N1 C5' 114.5(8) . . ?
C3 N1 C5' 58.8(6) . . ?
C1 N1 C5' 142.5(7) . . ?
C1' N1 C3' 109.1(9) . . ?
C3 N1 C3' 50.6(6) . . ?
C1 N1 C3' 64.7(6) . . ?
C5' N1 C3' 108.4(8) . . ?
C1' N1 C5 62.3(7) . . ?
C3 N1 C5 108.8(5) . . ?
C1 N1 C5 106.3(4) . . ?
C5' N1 C5 55.0(6) . . ?
C3' N1 C5 142.4(7) . . ?
C2 N2 C13 111.8(4) . . ?
C2 N2 H2A 109.3 . . ?
C13 N2 H2A 109.3 . . ?
C2 N2 H2B 109.3 . . ?
C13 N2 H2B 109.3 . . ?
H2A N2 H2B 107.9 . . ?
C4 N3 C21 112.4(4) . . ?
C4 N3 H3A 109.1 . . ?
C21 N3 H3A 109.1 . . ?
C4 N3 H3B 109.1 . . ?
C21 N3 H3B 109.1 . . ?
H3A N3 H3B 107.9 . . ?
C29 N4 C6 113.1(4) . . ?
C29 N4 H4A 109.0 . . ?
C6 N4 H4A 109.0 . . ?
C29 N4 H4B 109.0 . . ?
C6 N4 H4B 109.0 . . ?
H4A N4 H4B 107.8 . . ?
C36 N5 C8 112.9(3) . . ?
C36 N5 H5A 109.0 . . ?
C8 N5 H5A 109.0 . . ?
C36 N5 H5B 109.0 . . ?
C8 N5 H5B 109.0 . . ?
H5A N5 H5B 107.8 . . ?
C10 N6 C28 112.2(3) . . ?
C10 N6 H6A 109.2 . . ?
C28 N6 H6A 109.2 . . ?
C10 N6 H6B 109.2 . . ?
C28 N6 H6B 109.2 . . ?
H6A N6 H6B 107.9 . . ?
C20 N7 C12 111.7(4) . . ?
C20 N7 H7C 109.3 . . ?
C12 N7 H7C 109.3 . . ?
C20 N7 H7D 109.3 . . ?
C12 N7 H7D 109.3 . . ?
H7C N7 H7D 107.9 . . ?
C11 N8 C9 108.8(4) . . ?
C11 N8 C7 108.3(4) . . ?
C9 N8 C7 109.5(4) . . ?
H1C O1W H1D 108.2 . . ?
H2E O2W H2F 109.0 . . ?
H3E O3W H3F 111.3 . . ?
H4E O4W H4F 111.6 . . ?
H5F O5W H5E 114.1 . . ?
H6E O6W H6F 113.7 . . ?
H6E O6W H6E 0.0 . . ?
H6F O6W H6E 113.7 . . ?
O23B Cl6B O24B 109.5(11) . . ?
O23B Cl6B O21B 110.4(13) . . ?
O24B Cl6B O21B 110.7(13) . . ?
O23B Cl6B O22B 108.4(12) . . ?
O24B Cl6B O22B 106.4(11) . . ?
O21B Cl6B O22B 111.2(13) . . ?
O21 Cl6 O23 106.6(9) . . ?
O21 Cl6 O22 109.0(9) . . ?
O23 Cl6 O22 113.7(9) . . ?
O21 Cl6 O24 103.9(8) . . ?
O23 Cl6 O24 114.0(9) . . ?
O22 Cl6 O24 109.0(8) . . ?
O21A Cl6A O22A 111.1(10) . . ?
O21A Cl6A O23A 112.8(9) . . ?
O22A Cl6A O23A 111.3(9) . . ?
O21A Cl6A O24A 111.8(10) . . ?
O22A Cl6A O24A 106.4(9) . . ?
O23A Cl6A O24A 103.0(8) . . ?
O20 Cl5 O18 110.4(11) . . ?
O20 Cl5 O17 109.0(12) . . ?
O18 Cl5 O17 110.3(11) . . ?
O20 Cl5 O19 108.0(12) . . ?
O18 Cl5 O19 109.7(12) . . ?
O17 Cl5 O19 109.4(13) . . ?
O17' Cl5' O19' 111.8(7) . . ?
O17' Cl5' O20' 109.7(6) . . ?
O19' Cl5' O20' 110.3(7) . . ?
O17' Cl5' O18' 108.9(7) . . ?
O19' Cl5' O18' 108.9(7) . . ?
O20' Cl5' O18' 107.1(7) . . ?
N1 C1 C2 115.4(5) . . ?
N1 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
N2 C2 C1 112.4(4) . . ?
N2 C2 H2C 109.1 . . ?
C1 C2 H2C 109.1 . . ?
N2 C2 H2D 109.1 . . ?
C1 C2 H2D 109.1 . . ?
H2C C2 H2D 107.9 . . ?
N1 C3 C4 113.9(5) . . ?
N1 C3 H3C 108.8 . . ?
C4 C3 H3C 108.8 . . ?
N1 C3 H3D 108.8 . . ?
C4 C3 H3D 108.8 . . ?
H3C C3 H3D 107.7 . . ?
N3 C4 C3 112.8(4) . . ?
N3 C4 H4C 109.0 . . ?
C3 C4 H4C 109.0 . . ?
N3 C4 H4D 109.0 . . ?
C3 C4 H4D 109.0 . . ?
H4C C4 H4D 107.8 . . ?
N1 C5 C6 112.0(5) . . ?
N1 C5 H5C 109.2 . . ?
C6 C5 H5C 109.2 . . ?
N1 C5 H5D 109.2 . . ?
C6 C5 H5D 109.2 . . ?
H5C C5 H5D 107.9 . . ?
N4 C6 C5 113.3(4) . . ?
N4 C6 H6C 108.9 . . ?
C5 C6 H6C 108.9 . . ?
N4 C6 H6D 108.9 . . ?
C5 C6 H6D 108.9 . . ?
H6C C6 H6D 107.7 . . ?
N1 C1' H1'A 108.2 . . ?
N1 C1' H1'B 108.2 . . ?
H1'A C1' H1'B 107.4 . . ?
N1 C3' H3'A 108.3 . . ?
N1 C3' H3'B 108.3 . . ?
H3'A C3' H3'B 107.4 . . ?
N1 C5' H5'A 109.5 . . ?
N1 C5' H5'B 109.5 . . ?
H5'A C5' H5'B 108.1 . . ?
O9 Cl3 O12 112.1(16) . . ?
O9 Cl3 O11 110.3(16) . . ?
O12 Cl3 O11 110.8(16) . . ?
O9 Cl3 O10 108.8(16) . . ?
O12 Cl3 O10 106.8(16) . . ?
O11 Cl3 O10 107.8(16) . . ?
O11' Cl3' O9' 110.3(6) . . ?
O11' Cl3' O10' 110.1(6) . . ?
O9' Cl3' O10' 106.9(5) . . ?
O11' Cl3' O12' 112.3(6) . . ?
O9' Cl3' O12' 111.1(5) . . ?
O10' Cl3' O12' 105.8(6) . . ?
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
C7 N8 1.488(6) . ?
C7 C8 1.520(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N5 1.504(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N8 1.477(6) . ?
C9 C10 1.519(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N6 1.497(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N8 1.463(6) . ?
C11 C12 1.516(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N7 1.508(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N2 1.499(6) . ?
C13 C14 1.514(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.372(8) . ?
C14 C15 1.393(8) . ?
C15 C16 1.382(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(8) . ?
C17 C20 1.513(7) . ?
C18 C19 1.383(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 N7 1.502(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N3 1.494(6) . ?
C21 C22 1.499(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.391(7) . ?
C22 C23 1.391(7) . ?
C23 C24 1.382(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(7) . ?
C25 C28 1.515(7) . ?
C26 C27 1.380(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N6 1.500(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N4 1.482(6) . ?
C29 C30 1.495(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.390(7) . ?
C30 C31 1.398(7) . ?
C31 C32 1.374(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(7) . ?
C33 C36 1.489(7) . ?
C34 C35 1.385(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 N5 1.502(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N9 1.119(8) . ?
C37 C38 1.440(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Cl1 O4 1.410(5) . ?
Cl1 O2 1.418(4) . ?
Cl1 O3 1.418(4) . ?
Cl1 O1 1.440(4) . ?
Cl2 O8 1.406(5) . ?
Cl2 O6 1.408(5) . ?
Cl2 O7 1.410(4) . ?
Cl2 O5 1.444(4) . ?
Cl4 O14 1.384(5) . ?
Cl4 O15 1.401(4) . ?
Cl4 O16 1.406(6) . ?
Cl4 O13 1.440(6) . ?
N1 C1' 1.425(11) . ?
N1 C3 1.458(7) . ?
N1 C1 1.470(7) . ?
N1 C5' 1.494(11) . ?
N1 C3' 1.502(11) . ?
N1 C5 1.502(7) . ?
N2 C2 1.487(6) . ?
N2 H2A 0.9200 . ?
N2 H2B 0.9200 . ?
N3 C4 1.494(6) . ?
N3 H3A 0.9200 . ?
N3 H3B 0.9200 . ?
N4 C6 1.499(6) . ?
N4 H4A 0.9200 . ?
N4 H4B 0.9200 . ?
N5 H5A 0.9200 . ?
N5 H5B 0.9200 . ?
N6 H6A 0.9200 . ?
N6 H6B 0.9200 . ?
N7 H7C 0.9200 . ?
N7 H7D 0.9200 . ?
O1W H1C 0.8760 . ?
O1W H1D 0.8430 . ?
O2W H2E 0.8663 . ?
O2W H2F 0.8439 . ?
O3W H3E 0.8601 . ?
O3W H3F 0.8351 . ?
O4W H4E 0.8574 . ?
O4W H4F 0.8349 . ?
O5W H5F 0.8478 . ?
O5W H5E 0.8469 . ?
O6W H6E 0.8859 . ?
O6W H6F 0.8853 . ?
O6W H6E 0.8859 . ?
Cl6B O23B 1.433(9) . ?
Cl6B O24B 1.439(9) . ?
Cl6B O21B 1.440(9) . ?
Cl6B O22B 1.447(9) . ?
Cl6 O21 1.421(8) . ?
Cl6 O23 1.423(8) . ?
Cl6 O22 1.452(8) . ?
Cl6 O24 1.455(9) . ?
Cl6A O21A 1.420(9) . ?
Cl6A O22A 1.436(9) . ?
Cl6A O23A 1.442(8) . ?
Cl6A O24A 1.465(9) . ?
Cl5 O20 1.432(9) . ?
Cl5 O18 1.434(9) . ?
Cl5 O17 1.434(9) . ?
Cl5 O19 1.441(9) . ?
Cl5' O17' 1.425(7) . ?
Cl5' O19' 1.432(6) . ?
Cl5' O20' 1.434(7) . ?
Cl5' O18' 1.436(7) . ?
C1 C2 1.516(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 C4 1.554(8) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C5 C6 1.546(8) . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
Cl3 O9 1.412(17) . ?
Cl3 O12 1.431(17) . ?
Cl3 O11 1.438(18) . ?
Cl3 O10 1.453(18) . ?
Cl3' O11' 1.406(7) . ?
Cl3' O9' 1.409(7) . ?
Cl3' O10' 1.423(8) . ?
Cl3' O12' 1.442(7) . ?
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
N2 H2A O3W 0.92 1.97 2.887(6) 172.0 .
N2 H2B O5 0.92 2.23 3.039(6) 145.8 2_545
N3 H3A O2W 0.92 1.93 2.852(5) 178.1 .
N3 H3B O3W 0.92 1.96 2.848(5) 161.3 .
N4 H4A O2W 0.92 1.96 2.866(6) 168.0 .
N4 H4B O2 0.92 2.49 3.048(6) 119.3 .
N4 H4B O5 0.92 2.05 2.934(6) 161.0 2_545
N5 H5A O5W 0.92 2.06 2.909(5) 154.0 .
N5 H5B O1W 0.92 1.92 2.830(5) 168.4 .
N6 H6A O4W 0.92 1.96 2.857(5) 163.8 .
N6 H6B O1W 0.92 2.00 2.872(5) 158.2 .
N7 H7C O4W 0.92 2.03 2.937(6) 166.9 .
N7 H7D O5W 0.92 1.95 2.863(6) 170.7 .
O1W H1C O1 0.88 1.99 2.827(5) 159.1 .
O2W H2E O1 0.87 1.98 2.819(5) 163.2 .
O3W H3E O3 0.86 2.08 2.909(5) 161.2 .
O4W H4E O3 0.86 2.07 2.894(5) 160.2 .
O4W H4F O13 0.83 2.16 2.940(7) 155.1 .
O5W H5F O4 0.85 2.02 2.776(6) 148.5 .
O6W H6E O5W 0.89 2.04 2.757(9) 137.0 .
