#------------------------------------------------------------------------------
#$Date: 2017-05-26 06:25:47 +0300 (Fri, 26 May 2017) $
#$Revision: 196993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/61/1546120.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_1546120
loop_
_publ_author_name
'Hasell, T.'
'Little, M. A.'
'Chong, S. Y.'
'Schmidtmann, M.'
'Briggs, M. E.'
'Santolini, V.'
'Jelfs, K. E.'
'Cooper, A. I.'
_publ_section_title
;
 Chirality as a tool for function in porous organic cages.
;
_journal_issue                   20
_journal_name_full               Nanoscale
_journal_page_first              6783
_journal_page_last               6790
_journal_paper_doi               10.1039/c7nr01301a
_journal_volume                  9
_journal_year                    2017
_chemical_absolute_configuration CC3-R
_chemical_formula_moiety
'C72 H84 N12, C60 H72 N12, 2.25(C H2 Cl2), 6(H2 O), 1.96(C4 H8 O2)'
_chemical_formula_sum            'C142.09 H188.18 Cl5.5 N24 O9.92'
_chemical_formula_weight         2586.19
_space_group_crystal_system      trigonal
_space_group_IT_number           150
_space_group_name_Hall           'P 3 2"'
_space_group_name_H-M_alt        'P 3 2 1'
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-07-10
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-12-02 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.5575(7)
_cell_length_b                   17.5575(7)
_cell_length_c                   28.6921(12)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.43
_cell_volume                     7659.8(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.630
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.630
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53335
_diffrn_reflns_point_group_measured_fraction_full 0.620
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         21.966
_diffrn_reflns_theta_min         0.710
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.7876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1335 before and 0.1143 after correction.
The Ratio of minimum to maximum transmission is 0.8217.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       plate
_exptl_crystal_F_000             2763
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details
;
 Flack x determined using 2216 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.69(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6254
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      2.359
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.1285
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3302
_refine_ls_wR_factor_ref         0.3421
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    0.609
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5557
_reflns_number_total             6254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nr01301a2.cif
_cod_data_source_block           CC3-R_0-65_CC13-S_0-35_CC13-R
_cod_original_cell_volume        7659.8(7)
_cod_original_formula_sum        'C142.09 H188.18 Cl5.50 N24 O9.92'
_cod_database_code               1546120
_shelxl_version_number           2014/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H4SA,H4SB,H4S} of C4S, All C(H,H) groups
 At 1.5 times of:
  {H17B,H17C,H17D} of C17C, {H1B,H1C,H1D} of C1, {H19C,H19D,H19E} of C19B,
  {H18B,H18C,H18D} of C18B, {H17E,H17F,H17G} of C17B
2. Restrained distances
 N3C_$1-C13C_$1
 1.49 with sigma of 0.015
 C14C-C13C_$1
 1.54 with sigma of 0.015
 C11C_$1-C10C_$1 = C11C_$1-C10C_$2
 1.39 with sigma of 0.015
 N3C-C13C = N2C-C15C = N4C-C14C = N1C-C16C
 1.47 with sigma of 0.015
 C16C-C15C
 1.54 with sigma of 0.015
 Cl4S-C5S = Cl3S-C5S = Cl5S-C7S
 1.74 with sigma of 0.02
 C7C-C2C = C9C-C6C = C8C-C4C
 1.47 with sigma of 0.015
 N4C-C9C = N3C-C7C = N2C-C8C
 1.23 with sigma of 0.015
 N4C-C13C_$1
 2.4 with sigma of 0.02
 C14C-N3C_$1
 2.4 with sigma of 0.02
 C10C_$1-C10C
 2.41 with sigma of 0.02
 C11C-C11C_$1
 2.41 with sigma of 0.02
 C10C_$1-C10C_$2
 2.41 with sigma of 0.02
 C4S-C7C \\sim C7C-C3C
 with sigma of 0.02
 C3C-C8C \\sim C8C-C5C
 with sigma of 0.02
 C5C-C9C \\sim C9C-C4S
 with sigma of 0.02
3. Restrained planarity
 N3C, N4C, N2C, C4C, C3C, C2C, C4S, C6C, C5C, C7C, C8C, C9C
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C7C) = Uiso(N3C) = Uiso(C13C) = Uiso(C14C) = Uiso(N4C) = Uiso(C9C)
5. Rigid body (RIGU) restrains
 N3B, N2B, N4B, N1B, C1B, C6B, C5B, C4B, C3B, C2B, C7B, C8B, C9B, C10B, C11B,
 C12B, C13B, C14B, C15B, C16B, C17B, C18B, C19B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5S, C7S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4A, C5A, C6A, C7A, C8A, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N3C)=Sof(N1C)=Sof(N4C)=Sof(N2C)=Sof(C4C)=Sof(C3C)=Sof(H3C)=Sof(C2C)=
 Sof(H4S)=Sof(C6C)=Sof(C5C)=Sof(H5C)=Sof(C7C)=Sof(H7C)=Sof(C8C)=Sof(H8C)=
 Sof(C9C)=Sof(H9C)=Sof(C10C)=Sof(H10C)=Sof(C11C)=Sof(C12C)=Sof(H12C)=Sof(C13C)=
 Sof(H13C)=Sof(C15C)=Sof(H15A)=Sof(H15B)=Sof(C16C)=Sof(C17C)=Sof(H17B)=
 Sof(H17C)=Sof(H17D)=1-FVAR(1)
 Sof(O2S)=Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=
 Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(H4SA)=Sof(H4SB)=Sof(C14C)=Sof(H14B)=Sof(H14C)=
 Sof(N3B)=Sof(N2B)=Sof(N4B)=Sof(N1B)=Sof(C1B)=Sof(C6B)=Sof(H6B)=Sof(C5B)=
 Sof(C4B)=Sof(H4B)=Sof(C3B)=Sof(C2B)=Sof(H2B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=
 Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(C13B)=
 Sof(H13A)=Sof(H13B)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(C15B)=Sof(C16B)=
 Sof(H16B)=Sof(C17B)=Sof(H17E)=Sof(H17F)=Sof(H17G)=Sof(C18B)=Sof(H18B)=
 Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(H19E)=Sof(C1)=Sof(H1B)=
 Sof(H1C)=Sof(H1D)=FVAR(1)
 Fixed Sof: Cl4S(0.33333) Cl3S(0.33333) C5S(0.33333) O8S(0.08333) O9S(0.25)
 Cl5S(0.5) C7S(0.25) H7SA(0.25) H7SB(0.25) O3S(0.05556) O7S(0.33333)
 O6S(0.11111) O5S(0.08333) C2(0.33333) Cl1S(0.33333) O10S(0.08333)
7.a Ternary CH refined with riding coordinates:
 C4A(H4A), C9A(H9A), C18A(H18A), C23A(H23A)
7.b Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C19A(H19A,
 H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B), C1S(H1SA,H1SB),
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C14C(H14B,H14C), C15C(H15A,
 H15B), C13B(H13A,H13B), C14B(H14D,H14E), C7S(H7SA,H7SB)
7.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C3A(H3A), C10A(H10A), C16A(H16A), C14A(H14A), C12A(H12A),
 C17A(H17A), C24A(H24A), C3C(H3C), C4S(H4S), C5C(H5C), C7C(H7C), C8C(H8C),
 C9C(H9C), C10C(H10C), C12C(H12C), C13C(H13C), C6B(H6B), C4B(H4B), C2B(H2B),
 C7B(H7B), C8B(H8B), C9B(H9B), C11B(H11B), C16B(H16B)
7.d Fitted hexagon refined as free rotating group:
 C11A(C16A,C15A,C14A,C13A,C12A), C4C(C3C,C2C,C4S,C6C,C5C), C1B(C6B,C5B,C4B,C3B,
 C2B)
7.e Idealised Me refined as rotating group:
 C17C(H17B,H17C,H17D), C17B(H17E,H17F,H17G), C18B(H18B,H18C,H18D), C19B(H19C,
 H19D,H19E), C1(H1B,H1C,H1D)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -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
N4A N 0.9279(5) 0.6933(6) 0.4279(3) 0.060(2) Uani 1 1 d . . . . .
N3A N 0.7748(5) 0.7132(5) 0.4361(3) 0.054(2) Uani 1 1 d . . . . .
N1A N 0.7563(5) 0.8906(5) 0.1664(2) 0.053(2) Uani 1 1 d . . . . .
N2A N 0.6509(6) 0.8173(5) 0.2484(3) 0.062(2) Uani 1 1 d . . . . .
C1A C 0.9371(7) 1.0256(6) 0.1689(3) 0.059(3) Uani 1 1 d . . . . .
H1A H 0.8941 1.0434 0.1695 0.070 Uiso 1 1 calc R . . . .
C2A C 0.9111(7) 0.9376(6) 0.1685(3) 0.056(2) Uani 1 1 d . . . . .
C3A C 0.8178(6) 0.8693(6) 0.1682(3) 0.052(2) Uani 1 1 d . . . . .
H3A H 0.8020 0.8091 0.1694 0.063 Uiso 1 1 calc R . . . .
C4A C 0.6663(6) 0.8183(7) 0.1635(4) 0.063(3) Uani 1 1 d . U . . .
H4A H 0.6653 0.7611 0.1664 0.075 Uiso 1 1 calc R . . . .
C5A C 0.6284(8) 0.8230(8) 0.1163(4) 0.086(3) Uani 1 1 d . U . . .
H5AA H 0.6610 0.8131 0.0912 0.104 Uiso 1 1 calc R . . . .
H5AB H 0.6363 0.8825 0.1121 0.104 Uiso 1 1 calc R . . . .
C6A C 0.5300(10) 0.7541(11) 0.1126(7) 0.122(5) Uani 1 1 d . U . . .
H6AA H 0.5065 0.7614 0.0826 0.146 Uiso 1 1 calc R . . . .
H6AB H 0.5223 0.6943 0.1134 0.146 Uiso 1 1 calc R . . . .
C7A C 0.4810(10) 0.7648(12) 0.1518(7) 0.131(6) Uani 1 1 d . U . . .
H7AA H 0.4183 0.7188 0.1496 0.157 Uiso 1 1 calc R . . . .
H7AB H 0.4845 0.8227 0.1490 0.157 Uiso 1 1 calc R . . . .
C8A C 0.5160(8) 0.7587(10) 0.1988(6) 0.105(4) Uani 1 1 d . U . . .
H8AA H 0.5083 0.6992 0.2028 0.126 Uiso 1 1 calc R . . . .
H8AB H 0.4823 0.7679 0.2236 0.126 Uiso 1 1 calc R . . . .
C9A C 0.6134(6) 0.8275(6) 0.2032(4) 0.062(2) Uani 1 1 d . U . . .
H9A H 0.6201 0.8875 0.2020 0.075 Uiso 1 1 calc R . . . .
C10A C 0.6762(7) 0.8787(8) 0.2767(4) 0.067(3) Uani 1 1 d . . . . .
H10A H 0.6721 0.9289 0.2683 0.080 Uiso 1 1 calc R . . . .
C11A C 0.7133(4) 0.8767(4) 0.32379(18) 0.059(3) Uani 1 1 d . . . . .
C16A C 0.7365(5) 0.9462(3) 0.3545(2) 0.058(3) Uani 1 1 d G . . . .
H16A H 0.7311 0.9952 0.3452 0.070 Uiso 1 1 calc R . . . .
C15A C 0.7677(5) 0.9439(3) 0.3987(2) 0.063(3) Uani 1 1 d G . . . .
C14A C 0.7756(5) 0.8722(4) 0.41222(17) 0.064(3) Uani 1 1 d G . . . .
H14A H 0.7969 0.8707 0.4424 0.077 Uiso 1 1 calc R . . . .
C13A C 0.7524(5) 0.8027(3) 0.3815(2) 0.059(3) Uani 1 1 d G . . . .
C12A C 0.7212(4) 0.8050(3) 0.33732(19) 0.059(3) Uani 1 1 d G . . . .
H12A H 0.7054 0.7575 0.3163 0.070 Uiso 1 1 calc R . . . .
C17A C 0.7568(7) 0.7234(6) 0.3955(4) 0.058(3) Uani 1 1 d . . . . .
H17A H 0.7456 0.6795 0.3729 0.070 Uiso 1 1 calc R . . . .
C18A C 0.7740(6) 0.6324(6) 0.4478(3) 0.049(2) Uani 1 1 d . . . . .
H18A H 0.7598 0.5948 0.4193 0.059 Uiso 1 1 calc R . . . .
C19A C 0.7035(7) 0.5822(7) 0.4857(4) 0.063(3) Uani 1 1 d . . . . .
H19A H 0.7142 0.6218 0.5125 0.075 Uiso 1 1 calc R . . . .
H19B H 0.6446 0.5646 0.4729 0.075 Uiso 1 1 calc R . . . .
C20A C 0.7048(8) 0.5015(7) 0.5023(4) 0.069(3) Uani 1 1 d . . . . .
H20A H 0.6908 0.4601 0.4760 0.082 Uiso 1 1 calc R . . . .
H20B H 0.6596 0.4717 0.5267 0.082 Uiso 1 1 calc R . . . .
C21A C 0.7961(7) 0.5272(7) 0.5221(4) 0.062(3) Uani 1 1 d . . . . .
H21A H 0.8100 0.5674 0.5490 0.075 Uiso 1 1 calc R . . . .
H21B H 0.7973 0.4742 0.5326 0.075 Uiso 1 1 calc R . . . .
C22A C 0.8631(7) 0.5731(7) 0.4829(4) 0.065(3) Uani 1 1 d . . . . .
H22A H 0.9224 0.5885 0.4942 0.078 Uiso 1 1 calc R . . . .
H22B H 0.8484 0.5318 0.4564 0.078 Uiso 1 1 calc R . . . .
C23A C 0.8648(6) 0.6546(6) 0.4662(3) 0.050(2) Uani 1 1 d . . . . .
H23A H 0.8822 0.6977 0.4924 0.060 Uiso 1 1 calc R . . . .
C24A C 0.9834(7) 0.7748(7) 0.4327(4) 0.063(3) Uani 1 1 d . . . . .
H24A H 0.9784 0.8053 0.4587 0.076 Uiso 1 1 calc R . . . .
O2S O 0.9160(8) 0.6598(8) 0.2514(4) 0.070(3) Uiso 0.654(6) 1 d . . . A 1
O1S O 0.7673(8) 0.6738(8) 0.2736(4) 0.075(3) Uiso 0.654(6) 1 d . . . A 1
C1S C 0.8307(11) 0.5802(11) 0.2562(6) 0.069(4) Uiso 0.654(6) 1 d . . . A 1
H1SA H 0.8408 0.5301 0.2608 0.083 Uiso 0.654(6) 1 calc R . . A 1
H1SB H 0.7986 0.5702 0.2264 0.083 Uiso 0.654(6) 1 calc R . . A 1
C2S C 0.9041(13) 0.7304(13) 0.2366(6) 0.080(5) Uiso 0.654(6) 1 d . . . A 1
H2SA H 0.8746 0.7165 0.2058 0.096 Uiso 0.654(6) 1 calc R . . A 1
H2SB H 0.9620 0.7846 0.2334 0.096 Uiso 0.654(6) 1 calc R . . A 1
C3S C 0.8520(13) 0.7436(13) 0.2699(7) 0.081(5) Uiso 0.654(6) 1 d . . . A 1
H3SA H 0.8808 0.7544 0.3008 0.098 Uiso 0.654(6) 1 calc R . . A 1
H3SB H 0.8495 0.7969 0.2613 0.098 Uiso 0.654(6) 1 calc R . . A 1
N3C N 0.6057(19) 0.5686(7) 0.3137(8) 0.121(6) Uiso 0.346(6) 1 d D . . A 2
N1C N 0.802(3) 0.578(2) 0.0484(12) 0.106(11) Uiso 0.346(6) 1 d D . . A 2
N4C N 0.9686(15) 0.5639(7) 0.3169(8) 0.121(6) Uiso 0.346(6) 1 d D . . A 2
N2C N 0.8502(19) 0.6798(5) 0.1324(7) 0.112(11) Uiso 0.346(6) 1 d D . . A 2
C4C C 0.8463(10) 0.6328(3) 0.2078(4) 0.078(9) Uiso 0.346(6) 1 d D . . A 2
C3C C 0.7662(9) 0.6273(4) 0.2177(4) 0.093(11) Uiso 0.346(6) 1 d DG . . A 2
H3C H 0.7371 0.6420 0.1945 0.111 Uiso 0.346(6) 1 calc R . . A 2
C2C C 0.7285(8) 0.6002(4) 0.2616(5) 0.122(15) Uiso 0.346(6) 1 d DG . . A 2
C4S C 0.7711(9) 0.5787(4) 0.2955(4) 0.139(6) Uiso 1 1 d DG . . . .
H4SA H 0.7989 0.5888 0.3267 0.166 Uiso 0.654(6) 1 calc R . . A 1
H4SB H 0.7127 0.5245 0.2957 0.166 Uiso 0.654(6) 1 calc R . . A 1
H4S H 0.7454 0.5602 0.3255 0.166 Uiso 0.346(6) 1 calc R . . A 2
C6C C 0.8512(9) 0.5843(4) 0.2857(4) 0.092(11) Uiso 0.346(6) 1 d DG . . A 2
C5C C 0.8888(8) 0.6113(4) 0.2418(4) 0.097(12) Uiso 0.346(6) 1 d DG . . A 2
H5C H 0.9436 0.6152 0.2350 0.116 Uiso 0.346(6) 1 calc R . . A 2
C7C C 0.6426(14) 0.5929(6) 0.2743(8) 0.121(6) Uiso 0.346(6) 1 d D . . A 2
H7C H 0.6135 0.6076 0.2511 0.145 Uiso 0.346(6) 1 calc R . . A 2
C8C C 0.8876(15) 0.6608(5) 0.1625(6) 0.086(10) Uiso 0.346(6) 1 d D . . A 2
H8C H 0.9424 0.6643 0.1562 0.103 Uiso 0.346(6) 1 calc R . . A 2
C9C C 0.8971(14) 0.5612(6) 0.3221(7) 0.121(6) Uiso 0.346(6) 1 d D . . A 2
H9C H 0.8694 0.5430 0.3517 0.145 Uiso 0.346(6) 1 calc R . . A 2
C10C C 0.6047(17) 0.360(2) 0.0553(14) 0.102(12) Uiso 0.346(6) 1 d D . . A 2
H10C H 0.5623 0.3787 0.0573 0.122 Uiso 0.346(6) 1 calc R . . A 2
C11C C 0.694(2) 0.4227(10) 0.0538(14) 0.098(12) Uiso 0.346(6) 1 d D . . A 2
C12C C 0.728(3) 0.523(3) 0.0550(14) 0.097(12) Uiso 0.346(6) 1 d . . . A 2
H12C H 0.6867 0.5419 0.0616 0.116 Uiso 0.346(6) 1 calc R . . A 2
C13C C 0.519(2) 0.562(2) 0.317(2) 0.121(6) Uiso 0.346(6) 1 d D . . A 2
H13C H 0.5012 0.5999 0.3026 0.145 Uiso 0.346(6) 1 calc R . . A 2
C14C C 1.020(2) 0.538(2) 0.3477(9) 0.121(6) Uiso 0.654(6) 1 d D . . A 2
H14B H 0.9840 0.5043 0.3748 0.145 Uiso 0.654(6) 1 calc R . . A 2
H14C H 1.0734 0.5910 0.3591 0.145 Uiso 0.654(6) 1 calc R . . A 2
C15C C 0.898(2) 0.722(3) 0.0891(10) 0.075(11) Uiso 0.346(6) 1 d D . . A 2
H15A H 0.9493 0.7132 0.0849 0.090 Uiso 0.346(6) 1 calc R . . A 2
H15B H 0.9185 0.7854 0.0889 0.090 Uiso 0.346(6) 1 calc R . . A 2
C16C C 0.827(3) 0.672(2) 0.0509(18) 0.078(15) Uiso 0.346(6) 1 d D . . A 2
C17C C 0.770(4) 0.705(4) 0.0485(18) 0.119(15) Uiso 0.346(6) 1 d . . . A 2
H17B H 0.7348 0.6836 0.0201 0.178 Uiso 0.346(6) 1 calc GR . . A 2
H17C H 0.8042 0.7695 0.0480 0.178 Uiso 0.346(6) 1 calc GR . . A 2
H17D H 0.7314 0.6854 0.0758 0.178 Uiso 0.346(6) 1 calc GR . . A 2
N3B N 0.5071(10) 0.5206(8) 0.2783(5) 0.068(3) Uani 0.654(6) 1 d . U . A 1
N2B N 0.3812(10) 0.2981(10) 0.0899(5) 0.072(4) Uani 0.654(6) 1 d . U . A 1
N4B N 0.5620(8) 0.4733(8) 0.3639(4) 0.055(3) Uani 0.654(6) 1 d . U . A 1
N1B N 0.3534(10) 0.1171(11) 0.0985(5) 0.078(4) Uani 0.654(6) 1 d . U . A 1
C1B C 0.5579(7) 0.5217(7) 0.2016(3) 0.070(4) Uani 0.654(6) 1 d . U . A 1
C6B C 0.4839(6) 0.4433(7) 0.1886(3) 0.067(4) Uani 0.654(6) 1 d G U . A 1
H6B H 0.4371 0.4130 0.2101 0.081 Uiso 0.654(6) 1 calc R . . A 1
C5B C 0.4785(6) 0.4092(6) 0.1443(3) 0.069(4) Uani 0.654(6) 1 d G U . A 1
C4B C 0.5471(7) 0.4535(8) 0.1128(3) 0.076(4) Uani 0.654(6) 1 d G U . A 1
H4B H 0.5434 0.4302 0.0825 0.091 Uiso 0.654(6) 1 calc R . . A 1
C3B C 0.6211(6) 0.5319(8) 0.1257(3) 0.079(4) Uani 0.654(6) 1 d G U . A 1
C2B C 0.6265(6) 0.5660(6) 0.1701(4) 0.073(4) Uani 0.654(6) 1 d G U . A 1
H2B H 0.6771 0.6196 0.1790 0.088 Uiso 0.654(6) 1 calc R . . A 1
C7B C 0.5645(13) 0.5618(12) 0.2469(6) 0.071(4) Uani 0.654(6) 1 d . U . A 1
H7B H 0.6121 0.6192 0.2531 0.085 Uiso 0.654(6) 1 calc R . . A 1
C8B C 0.3949(13) 0.3258(13) 0.1319(6) 0.077(4) Uani 0.654(6) 1 d . U . A 1
H8B H 0.3525 0.2939 0.1553 0.092 Uiso 0.654(6) 1 calc R . . A 1
C9B C 0.6966(11) 0.4226(11) 0.3674(4) 0.056(3) Uani 0.654(6) 1 d . U . A 1
H9B H 0.7172 0.4840 0.3680 0.067 Uiso 0.654(6) 1 calc R . . A 1
C10B C 0.6068(10) 0.3638(10) 0.3670(4) 0.054(3) Uani 0.654(6) 1 d . U . A 1
C11B C 0.5419(10) 0.3929(11) 0.3654(4) 0.056(3) Uani 0.654(6) 1 d . U . A 1
H11B H 0.4814 0.3493 0.3654 0.067 Uiso 0.654(6) 1 calc R . . A 1
C12B C 0.4948(12) 0.4999(14) 0.3655(7) 0.075(4) Uani 0.654(6) 1 d . U . A 1
C13B C 0.511(2) 0.5594(16) 0.3271(8) 0.104(7) Uani 0.654(6) 1 d . U . A 1
H13A H 0.5701 0.6118 0.3313 0.125 Uiso 0.654(6) 1 calc R . . A 1
H13B H 0.4675 0.5793 0.3285 0.125 Uiso 0.654(6) 1 calc R . . A 1
C14B C 0.3020(15) 0.2231(17) 0.0826(7) 0.084(5) Uani 0.654(6) 1 d . U . A 1
H14D H 0.2675 0.2372 0.0605 0.101 Uiso 0.654(6) 1 calc R . . A 1
H14E H 0.2694 0.2060 0.1125 0.101 Uiso 0.654(6) 1 calc R . . A 1
C15B C 0.3057(18) 0.1431(18) 0.0636(8) 0.086(6) Uani 0.654(6) 1 d . U . A 1
C16B C 0.4222(13) 0.1162(13) 0.0900(6) 0.077(5) Uani 0.654(6) 1 d . U . A 1
H16B H 0.4474 0.1332 0.0598 0.092 Uiso 0.654(6) 1 calc R . . A 1
C17B C 0.2196(14) 0.0653(14) 0.0527(7) 0.088(5) Uani 0.654(6) 1 d . U . A 1
H17E H 0.2276 0.0152 0.0455 0.132 Uiso 0.654(6) 1 calc GR . . A 1
H17F H 0.1937 0.0782 0.0257 0.132 Uiso 0.654(6) 1 calc GR . . A 1
H17G H 0.1803 0.0510 0.0796 0.132 Uiso 0.654(6) 1 calc GR . . A 1
C18B C 0.3580(16) 0.1733(16) 0.0172(6) 0.096(6) Uani 0.654(6) 1 d . U . A 1
H18B H 0.4090 0.2323 0.0212 0.144 Uiso 0.654(6) 1 calc GR . . A 1
H18C H 0.3200 0.1746 -0.0074 0.144 Uiso 0.654(6) 1 calc GR . . A 1
H18D H 0.3780 0.1322 0.0086 0.144 Uiso 0.654(6) 1 calc GR . . A 1
C19B C 0.5098(13) 0.5552(13) 0.4070(7) 0.088(5) Uani 0.654(6) 1 d . U . A 1
H19C H 0.5090 0.5229 0.4350 0.133 Uiso 0.654(6) 1 calc GR . . A 1
H19D H 0.4634 0.5706 0.4091 0.133 Uiso 0.654(6) 1 calc GR . . A 1
H19E H 0.5671 0.6091 0.4043 0.133 Uiso 0.654(6) 1 calc GR . . A 1
Cl2S Cl 1.0000 1.0000 0.2865(6) 0.216(5) Uiso 1 3 d S T P B 1
Cl4S Cl 0.6357(17) 0.3605(16) 0.1597(7) 0.175(6) Uiso 0.3333 1 d D . . C 1
Cl3S Cl 0.6688(14) 0.3589(8) 0.2495(3) 0.101(4) Uiso 0.3333 1 d D . . C 1
C5S C 0.623(4) 0.286(2) 0.2022(12) 0.16(2) Uiso 0.3333 1 d D . . C 1
O8S O 0.3333 0.6667 0.040(5) 0.20(5) Uiso 0.25 3 d S T P D 1
O9S O 0.382(6) 0.716(6) -0.007(3) 0.24(4) Uiso 0.25 1 d . . . E 3
Cl5S Cl 0.4605(8) 0.5434(7) 0.0292(3) 0.135(3) Uani 0.5 1 d D U . F 1
C7S C 0.4464(17) 0.4464(17) 0.0000 0.084(8) Uani 0.5 2 d DS TU P F 1
H7SA H 0.4276 0.3985 0.0232 0.100 Uiso 0.25 1 calc R . . F 1
H7SB H 0.3985 0.4276 -0.0232 0.100 Uiso 0.25 1 calc R . . F 1
O3S O 1.0000 1.0000 0.5000 0.21(5) Uiso 0.3334 6 d S T P . .
O7S O 0.454(3) 0.483(4) 0.0278(14) 0.136(13) Uiso 0.3333 1 d . . . G 2
O6S O 1.0000 1.0000 0.027(4) 0.25(5) Uiso 0.3333 3 d S T P . .
O4S O 0.9104(12) 0.8307(10) 0.2875(5) 0.168(5) Uiso 1 1 d . . . H 2
C1 C 0.4026(13) 0.4273(13) 0.3581(6) 0.078(5) Uani 0.654(6) 1 d . . . A 1
H1B H 0.4007 0.3914 0.3315 0.116 Uiso 0.654(6) 1 calc GR . . A 1
H1C H 0.3647 0.4523 0.3519 0.116 Uiso 0.654(6) 1 calc GR . . A 1
H1D H 0.3818 0.3905 0.3861 0.116 Uiso 0.654(6) 1 calc GR . . A 1
O5S O 0.3333 0.6667 0.288(2) 0.105(19) Uiso 0.25 3 d S T P . .
C2 C 1.059(3) 1.022(3) 0.3257(15) 0.097(12) Uiso 0.3333 1 d . . . . .
Cl1S Cl 1.027(11) 0.985(12) 0.3671(18) 0.44(4) Uiso 0.3333 1 d . . . B .
O10S O 0.3333 0.6667 0.388(4) 0.17(4) Uiso 0.25 3 d S T P . .
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'
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
C24A N4A C23A 114.8(9) . .
C17A N3A C18A 118.5(8) . .
C3A N1A C4A 116.4(8) . .
C10A N2A C9A 116.6(9) . .
C2A C1A H1A 119.9 3_675 .
C2A C1A H1A 119.9 . .
C2A C1A C2A 120.2(10) . 3_675
C1A C2A C1A 119.7(10) . 2_765
C1A C2A C3A 121.7(9) . .
C1A C2A C3A 118.6(9) 2_765 .
N1A C3A C2A 120.7(8) . .
N1A C3A H3A 119.7 . .
C2A C3A H3A 119.7 . .
N1A C4A H4A 109.8 . .
N1A C4A C5A 108.4(8) . .
N1A C4A C9A 108.5(8) . .
C5A C4A H4A 109.8 . .
C5A C4A C9A 110.5(9) . .
C9A C4A H4A 109.8 . .
C4A C5A H5AA 109.3 . .
C4A C5A H5AB 109.3 . .
C4A C5A C6A 111.5(11) . .
H5AA C5A H5AB 108.0 . .
C6A C5A H5AA 109.3 . .
C6A C5A H5AB 109.3 . .
C5A C6A H6AA 109.7 . .
C5A C6A H6AB 109.7 . .
H6AA C6A H6AB 108.2 . .
C7A C6A C5A 110.0(13) . .
C7A C6A H6AA 109.7 . .
C7A C6A H6AB 109.7 . .
C6A C7A H7AA 109.1 . .
C6A C7A H7AB 109.1 . .
C6A C7A C8A 112.7(15) . .
H7AA C7A H7AB 107.8 . .
C8A C7A H7AA 109.1 . .
C8A C7A H7AB 109.1 . .
C7A C8A H8AA 109.5 . .
C7A C8A H8AB 109.5 . .
C7A C8A C9A 110.7(11) . .
H8AA C8A H8AB 108.1 . .
C9A C8A H8AA 109.5 . .
C9A C8A H8AB 109.5 . .
N2A C9A C4A 107.7(8) . .
N2A C9A C8A 111.1(9) . .
N2A C9A H9A 109.1 . .
C4A C9A H9A 109.1 . .
C8A C9A C4A 110.7(10) . .
C8A C9A H9A 109.1 . .
N2A C10A H10A 118.8 . .
N2A C10A C11A 122.4(9) . .
C11A C10A H10A 118.8 . .
C16A C11A C10A 119.2(6) . .
C16A C11A C12A 120.0 . .
C12A C11A C10A 120.8(6) . .
C11A C16A H16A 120.0 . .
C11A C16A C15A 120.0 . .
C15A C16A H16A 120.0 . .
C16A C15A C14A 120.0 . .
C16A C15A C24A 121.2(6) . 3_675
C14A C15A C24A 118.8(6) . 3_675
C15A C14A H14A 120.0 . .
C13A C14A C15A 120.0 . .
C13A C14A H14A 120.0 . .
C14A C13A C17A 121.4(6) . .
C12A C13A C14A 120.0 . .
C12A C13A C17A 118.6(6) . .
C11A C12A H12A 120.0 . .
C13A C12A C11A 120.0 . .
C13A C12A H12A 120.0 . .
N3A C17A C13A 121.6(9) . .
N3A C17A H17A 119.2 . .
C13A C17A H17A 119.2 . .
N3A C18A H18A 109.5 . .
N3A C18A C19A 109.4(7) . .
N3A C18A C23A 109.3(8) . .
C19A C18A H18A 109.5 . .
C23A C18A H18A 109.5 . .
C23A C18A C19A 109.6(8) . .
C18A C19A H19A 109.2 . .
C18A C19A H19B 109.2 . .
H19A C19A H19B 107.9 . .
C20A C19A C18A 112.0(8) . .
C20A C19A H19A 109.2 . .
C20A C19A H19B 109.2 . .
C19A C20A H20A 109.6 . .
C19A C20A H20B 109.6 . .
C19A C20A C21A 110.1(9) . .
H20A C20A H20B 108.1 . .
C21A C20A H20A 109.6 . .
C21A C20A H20B 109.6 . .
C20A C21A H21A 110.3 . .
C20A C21A H21B 110.3 . .
H21A C21A H21B 108.5 . .
C22A C21A C20A 107.2(9) . .
C22A C21A H21A 110.3 . .
C22A C21A H21B 110.3 . .
C21A C22A H22A 109.1 . .
C21A C22A H22B 109.1 . .
H22A C22A H22B 107.9 . .
C23A C22A C21A 112.4(9) . .
C23A C22A H22A 109.1 . .
C23A C22A H22B 109.1 . .
N4A C23A C18A 108.0(7) . .
N4A C23A C22A 109.5(8) . .
N4A C23A H23A 109.7 . .
C18A C23A H23A 109.7 . .
C22A C23A C18A 110.3(8) . .
C22A C23A H23A 109.7 . .
N4A C24A C15A 122.1(10) . 2_765
N4A C24A H24A 118.9 . .
C15A C24A H24A 118.9 2_765 .
C2S O2S C1S 109.6(13) . .
C3S O1S C4S 109.0(12) . .
O2S C1S H1SA 108.1 . .
O2S C1S H1SB 108.1 . .
O2S C1S C4S 116.8(13) . .
H1SA C1S H1SB 107.3 . .
C4S C1S H1SA 108.1 . .
C4S C1S H1SB 108.1 . .
O2S C2S H2SA 109.8 . .
O2S C2S H2SB 109.8 . .
O2S C2S C3S 109.2(15) . .
H2SA C2S H2SB 108.3 . .
C3S C2S H2SA 109.8 . .
C3S C2S H2SB 109.8 . .
O1S C3S C2S 113.7(17) . .
O1S C3S H3SA 108.8 . .
O1S C3S H3SB 108.8 . .
C2S C3S H3SA 108.8 . .
C2S C3S H3SB 108.8 . .
H3SA C3S H3SB 107.7 . .
C7C N3C C13C 115(3) . .
C12C N1C C16C 120(4) . .
C9C N4C C14C 132(2) . .
C8C N2C C15C 119(3) . .
C3C C4C C5C 120.0 . .
C3C C4C C8C 121.6(10) . .
C5C C4C C8C 118.4(10) . .
C4C C3C H3C 120.0 . .
C4C C3C C2C 120.0 . .
C2C C3C H3C 120.0 . .
C3C C2C C7C 122.5(9) . .
C4S C2C C3C 120.0 . .
C4S C2C C7C 117.5(9) . .
O1S C4S H4SA 113.0 . .
O1S C4S H4SB 113.0 . .
C1S C4S O1S 93.8(9) . .
C1S C4S H4SA 113.0 . .
C1S C4S H4SB 113.0 . .
C2C C4S H4S 120.0 . .
H4SA C4S H4SB 110.4 . .
C6C C4S C2C 120.0 . .
C6C C4S H4S 120.0 . .
C4S C6C C5C 120.0 . .
C4S C6C C9C 120.1(9) . .
C5C C6C C9C 119.9(9) . .
C4C C5C H5C 120.0 . .
C6C C5C C4C 120.0 . .
C6C C5C H5C 120.0 . .
N3C C7C C2C 125(2) . .
N3C C7C H7C 117.5 . .
C2C C7C H7C 117.5 . .
N2C C8C C4C 118.5(19) . .
N2C C8C H8C 120.7 . .
C4C C8C H8C 120.7 . .
N4C C9C C6C 125.2(19) . .
N4C C9C H9C 117.4 . .
C6C C9C H9C 117.4 . .
C11C C10C H10C 119.8 2_655 .
C11C C10C H10C 119.8 . .
C11C C10C C11C 120.4(14) 2_655 .
C10C C11C C10C 119.4(14) 3_665 .
C10C C11C C12C 122(3) . .
C10C C11C C12C 118(3) 3_665 .
N1C C12C C11C 124(4) . .
N1C C12C H12C 117.8 . .
C11C C12C H12C 117.8 . .
N3C C13C H13C 127.0 . .
N3C C13C C14C 106.1(19) . 2_655
C14C C13C H13C 127.0 2_655 .
N4C C14C C13C 104.8(19) . 3_665
N4C C14C H14B 110.8 . .
N4C C14C H14C 110.8 . .
C13C C14C H14B 110.8 3_665 .
C13C C14C H14C 110.8 3_665 .
H14B C14C H14C 108.9 . .
N2C C15C H15A 111.3 . .
N2C C15C H15B 111.3 . .
N2C C15C C16C 102(3) . .
H15A C15C H15B 109.2 . .
C16C C15C H15A 111.3 . .
C16C C15C H15B 111.3 . .
N1C C16C C15C 112(3) . .
C17C C16C N1C 126(4) . .
C17C C16C C15C 110(4) . .
C16C C17C H17B 109.5 . .
C16C C17C H17C 109.5 . .
C16C C17C H17D 109.5 . .
H17B C17C H17C 109.5 . .
H17B C17C H17D 109.5 . .
H17C C17C H17D 109.5 . .
C7B N3B C13B 122.8(17) . .
C8B N2B C14B 114.7(17) . .
C11B N4B C12B 122.0(14) . .
C16B N1B C15B 124.1(17) . .
C6B C1B C2B 120.0 . .
C6B C1B C7B 121.8(10) . .
C2B C1B C7B 118.2(10) . .
C1B C6B H6B 120.0 . .
C1B C6B C5B 120.0 . .
C5B C6B H6B 120.0 . .
C6B C5B C8B 117.2(10) . .
C4B C5B C6B 120.0 . .
C4B C5B C8B 122.7(10) . .
C5B C4B H4B 120.0 . .
C3B C4B C5B 120.0 . .
C3B C4B H4B 120.0 . .
C4B C3B C2B 120.0 . .
C4B C3B C16B 117.8(10) . 3_665
C2B C3B C16B 122.2(10) . 3_665
C1B C2B H2B 120.0 . .
C3B C2B C1B 120.0 . .
C3B C2B H2B 120.0 . .
N3B C7B C1B 120.5(15) . .
N3B C7B H7B 119.7 . .
C1B C7B H7B 119.7 . .
N2B C8B C5B 119.9(17) . .
N2B C8B H8B 120.1 . .
C5B C8B H8B 120.1 . .
C10B C9B H9B 119.4 . .
C10B C9B H9B 119.4 3_665 .
C10B C9B C10B 121.1(16) . 3_665
C9B C10B C9B 118.9(16) . 2_655
C9B C10B C11B 118.9(14) 2_655 .
C9B C10B C11B 122.3(14) . .
N4B C11B C10B 123.7(15) . .
N4B C11B H11B 118.1 . .
C10B C11B H11B 118.1 . .
N4B C12B C19B 109.1(15) . .
N4B C12B C1 115.1(16) . .
C13B C12B N4B 107.7(17) . .
C13B C12B C19B 103.5(18) . .
C13B C12B C1 104.3(19) . .
C19B C12B C1 116.0(16) . .
N3B C13B H13A 108.5 . .
N3B C13B H13B 108.5 . .
C12B C13B N3B 115.2(17) . .
C12B C13B H13A 108.5 . .
C12B C13B H13B 108.5 . .
H13A C13B H13B 107.5 . .
N2B C14B H14D 108.2 . .
N2B C14B H14E 108.2 . .
N2B C14B C15B 116(2) . .
H14D C14B H14E 107.3 . .
C15B C14B H14D 108.2 . .
C15B C14B H14E 108.2 . .
N1B C15B C14B 108.9(16) . .
N1B C15B C18B 110(2) . .
C14B C15B C18B 106(2) . .
C17B C15B N1B 109(2) . .
C17B C15B C14B 115(2) . .
C17B C15B C18B 107.0(17) . .
N1B C16B C3B 123(2) . 2_655
N1B C16B H16B 118.6 . .
C3B C16B H16B 118.6 2_655 .
C15B C17B H17E 109.5 . .
C15B C17B H17F 109.5 . .
C15B C17B H17G 109.5 . .
H17E C17B H17F 109.5 . .
H17E C17B H17G 109.5 . .
H17F C17B H17G 109.5 . .
C15B C18B H18B 109.5 . .
C15B C18B H18C 109.5 . .
C15B C18B H18D 109.5 . .
H18B C18B H18C 109.5 . .
H18B C18B H18D 109.5 . .
H18C C18B H18D 109.5 . .
C12B C19B H19C 109.5 . .
C12B C19B H19D 109.5 . .
C12B C19B H19E 109.5 . .
H19C C19B H19D 109.5 . .
H19C C19B H19E 109.5 . .
H19D C19B H19E 109.5 . .
Cl2S Cl2S Cl2S 0(10) 2_765 3_675
Cl2S Cl2S C2 0(10) 2_765 3_675
Cl2S Cl2S C2 0(10) 3_675 2_765
Cl2S Cl2S C2 0(10) 3_675 .
Cl2S Cl2S C2 0(10) 3_675 3_675
Cl2S Cl2S C2 0(10) 2_765 2_765
Cl2S Cl2S C2 0(10) 2_765 .
Cl2S Cl2S Cl1S 0(10) 2_765 .
Cl2S Cl2S Cl1S 0(10) 3_675 .
C2 Cl2S C2 65(3) . 3_675
C2 Cl2S C2 65(3) 2_765 3_675
C2 Cl2S C2 65(3) . 2_765
C2 Cl2S Cl1S 29(5) . .
C2 Cl2S Cl1S 38(5) 3_675 .
C2 Cl2S Cl1S 54(3) 2_765 .
Cl4S Cl4S Cl4S 59.999(3) 2_655 3_665
Cl4S Cl4S C5S 77(3) 3_665 .
Cl4S Cl4S C5S 39.5(9) 3_665 2_655
Cl4S Cl4S C5S 55.7(17) 2_655 2_655
Cl4S Cl4S C5S 46.2(18) 2_655 .
C5S Cl4S Cl4S 75(2) 3_665 3_665
C5S Cl4S Cl4S 91(2) 3_665 2_655
C5S Cl4S C5S 42.4(19) . 2_655
C5S Cl4S C5S 42(2) 3_665 2_655
C5S Cl4S C5S 52(3) 3_665 .
Cl3S Cl3S Cl3S 60.006(8) 3_665 2_655
Cl3S Cl3S C5S 105.2(16) 3_665 3_665
Cl3S Cl3S C5S 74(2) 3_665 .
Cl3S Cl3S C5S 81(2) 2_655 2_655
Cl3S Cl3S C5S 100(3) 2_655 3_665
Cl3S Cl3S C5S 54(2) 3_665 2_655
Cl3S Cl3S C5S 50.5(13) 2_655 .
C5S Cl3S C5S 50(3) 3_665 .
C5S Cl3S C5S 52(3) 3_665 2_655
C5S Cl3S C5S 47(3) 2_655 .
Cl4S C5S Cl4S 47.4(15) . 3_665
Cl4S C5S Cl3S 98.9(17) . .
Cl3S C5S Cl4S 92(2) . 3_665
Cl3S C5S Cl4S 113(3) 2_655 3_665
Cl3S C5S Cl4S 90(3) 3_665 3_665
Cl3S C5S Cl4S 122(2) 2_655 .
Cl3S C5S Cl4S 114(2) 3_665 .
Cl3S C5S Cl3S 25.6(10) 2_655 3_665
Cl3S C5S Cl3S 24.9(7) 3_665 .
Cl3S C5S Cl3S 24.3(8) 2_655 .
C5S C5S Cl4S 57(2) 3_665 3_665
C5S C5S Cl4S 47.6(17) 3_665 .
C5S C5S Cl3S 68(2) 3_665 3_665
C5S C5S Cl3S 51.5(13) 3_665 .
C5S C5S Cl3S 75.4(15) 3_665 2_655
O9S O9S O9S 59.999(10) 2_665 3_565
Cl5S C7S Cl5S 114.4(18) 4 .
Cl5S C7S H7SA 108.7 . .
Cl5S C7S H7SA 108.7 4 .
Cl5S C7S H7SB 108.7 4 .
Cl5S C7S H7SB 108.7 . .
H7SA C7S H7SB 107.6 . .
C12B C1 H1B 109.5 . .
C12B C1 H1C 109.5 . .
C12B C1 H1D 109.5 . .
H1B C1 H1C 109.5 . .
H1B C1 H1D 109.5 . .
H1C C1 H1D 109.5 . .
Cl2S C2 Cl2S 0.000(1) 3_675 2_765
Cl2S C2 Cl2S 0.000(1) . 2_765
Cl2S C2 Cl2S 0.000(1) 3_675 .
Cl1S C2 Cl2S 120(8) . 2_765
Cl1S C2 Cl2S 120(8) . 3_675
Cl1S C2 Cl2S 120(8) . .
C2 Cl1S Cl2S 35(2) 3_675 .
C2 Cl1S Cl2S 31(4) . .
C2 Cl1S Cl2S 36.8(16) 2_765 .
C2 Cl1S C2 53(4) . 2_765
C2 Cl1S C2 52(3) 3_675 2_765
C2 Cl1S C2 65(5) . 3_675
Cl1S Cl1S Cl2S 76.4(16) 2_765 .
Cl1S Cl1S Cl2S 76.4(16) 3_675 .
Cl1S Cl1S C2 103(5) 3_675 .
Cl1S Cl1S C2 92(9) 2_765 3_675
Cl1S Cl1S C2 58(10) 3_675 3_675
Cl1S Cl1S C2 77(10) 2_765 .
Cl1S Cl1S C2 42(4) 2_765 2_765
Cl1S Cl1S C2 53(7) 3_675 2_765
Cl1S Cl1S Cl1S 60.00(3) 3_675 2_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N4A C23A 1.463(12) .
N4A C24A 1.272(13) .
N3A C17A 1.243(13) .
N3A C18A 1.451(12) .
N1A C3A 1.309(12) .
N1A C4A 1.452(12) .
N2A C9A 1.507(13) .
N2A C10A 1.239(13) .
C1A H1A 0.9500 .
C1A C2A 1.398(14) 3_675
C1A C2A 1.375(14) .
C2A C1A 1.398(14) 2_765
C2A C3A 1.468(14) .
C3A H3A 0.9500 .
C4A H4A 1.0000 .
C4A C5A 1.528(15) .
C4A C9A 1.529(15) .
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
C5A C6A 1.539(19) .
C6A H6AA 0.9900 .
C6A H6AB 0.9900 .
C6A C7A 1.48(2) .
C7A H7AA 0.9900 .
C7A H7AB 0.9900 .
C7A C8A 1.51(2) .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C8A C9A 1.528(15) .
C9A H9A 1.0000 .
C10A H10A 0.9500 .
C10A C11A 1.509(13) .
C11A C16A 1.3900 .
C11A C12A 1.3900 .
C16A H16A 0.9500 .
C16A C15A 1.3900 .
C15A C14A 1.3900 .
C15A C24A 1.491(11) 3_675
C14A H14A 0.9500 .
C14A C13A 1.3900 .
C13A C12A 1.3900 .
C13A C17A 1.488(11) .
C12A H12A 0.9500 .
C17A H17A 0.9500 .
C18A H18A 1.0000 .
C18A C19A 1.550(14) .
C18A C23A 1.534(13) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C19A C20A 1.505(16) .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
C20A C21A 1.540(16) .
C21A H21A 0.9900 .
C21A H21B 0.9900 .
C21A C22A 1.533(15) .
C22A H22A 0.9900 .
C22A H22B 0.9900 .
C22A C23A 1.495(14) .
C23A H23A 1.0000 .
C24A C15A 1.49(2) 2_765
C24A H24A 0.9500 .
O2S C1S 1.46(2) .
O2S C2S 1.42(2) .
O1S C3S 1.38(2) .
O1S C4S 1.816(15) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S C4S 1.532(19) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C2S C3S 1.42(3) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
N3C C7C 1.266(18) .
N3C C13C 1.478(15) .
N1C C12C 1.18(5) .
N1C C16C 1.48(2) .
N4C C9C 1.241(19) .
N4C C14C 1.479(19) .
N2C C8C 1.227(19) .
N2C C15C 1.47(2) .
C4C C3C 1.3900 .
C4C C5C 1.3900 .
C4C C8C 1.450(18) .
C3C H3C 0.9500 .
C3C C2C 1.3900 .
C2C C4S 1.3900 .
C2C C7C 1.49(2) .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C4S H4S 0.9500 .
C4S C6C 1.3900 .
C6C C5C 1.3900 .
C6C C9C 1.495(19) .
C5C H5C 0.9500 .
C7C H7C 0.9500 .
C8C H8C 0.9500 .
C9C H9C 0.9500 .
C10C H10C 0.9500 .
C10C C11C 1.394(17) .
C10C C11C 1.387(17) 2_655
C11C C10C 1.387(17) 3_665
C11C C12C 1.56(5) .
C12C H12C 0.9500 .
C13C H13C 0.9500 .
C13C C14C 1.54(2) 2_655
C14C C13C 1.54(2) 3_665
C14C H14B 0.9900 .
C14C H14C 0.9900 .
C15C H15A 0.9900 .
C15C H15B 0.9900 .
C15C C16C 1.56(2) .
C16C C17C 1.38(7) .
C17C H17B 0.9800 .
C17C H17C 0.9800 .
C17C H17D 0.9800 .
N3B C7B 1.27(2) .
N3B C13B 1.55(3) .
N2B C8B 1.28(2) .
N2B C14B 1.37(3) .
N4B C11B 1.274(19) .
N4B C12B 1.47(2) .
N1B C15B 1.52(3) .
N1B C16B 1.24(2) .
C1B C6B 1.3900 .
C1B C2B 1.3900 .
C1B C7B 1.454(19) .
C6B H6B 0.9500 .
C6B C5B 1.3900 .
C5B C4B 1.3900 .
C5B C8B 1.51(2) .
C4B H4B 0.9500 .
C4B C3B 1.3900 .
C3B C2B 1.3900 .
C3B C16B 1.52(2) 3_665
C2B H2B 0.9500 .
C7B H7B 0.9500 .
C8B H8B 0.9500 .
C9B H9B 0.9500 .
C9B C10B 1.39(2) .
C9B C10B 1.39(2) 3_665
C10B C9B 1.39(2) 2_655
C10B C11B 1.46(2) .
C11B H11B 0.9500 .
C12B C13B 1.44(3) .
C12B C19B 1.47(3) .
C12B C1 1.49(3) .
C13B H13A 0.9900 .
C13B H13B 0.9900 .
C14B H14D 0.9900 .
C14B H14E 0.9900 .
C14B C15B 1.54(3) .
C15B C17B 1.48(3) .
C15B C18B 1.55(3) .
C16B C3B 1.52(5) 2_655
C16B H16B 0.9500 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C17B H17G 0.9800 .
C18B H18B 0.9800 .
C18B H18C 0.9800 .
C18B H18D 0.9800 .
C19B H19C 0.9800 .
C19B H19D 0.9800 .
C19B H19E 0.9800 .
Cl2S Cl2S 0.00(3) 2_765
Cl2S Cl2S 0.00(3) 3_675
Cl2S C2 1.44(4) 3_675
Cl2S C2 1.44(4) 2_765
Cl2S C2 1.44(4) .
Cl2S Cl1S 2.40(6) .
Cl4S Cl4S 1.53(3) 2_655
Cl4S Cl4S 1.53(3) 3_665
Cl4S C5S 1.72(3) .
Cl4S C5S 1.29(4) 3_665
Cl4S C5S 2.03(6) 2_655
Cl3S Cl3S 0.749(18) 3_665
Cl3S Cl3S 0.749(18) 2_655
Cl3S C5S 1.41(3) 3_665
Cl3S C5S 1.76(3) .
Cl3S C5S 1.71(4) 2_655
C5S Cl4S 2.03(6) 3_665
C5S Cl3S 1.41(3) 2_655
C5S Cl3S 1.71(4) 3_665
C5S C5S 1.39(8) 3_665
O9S O9S 1.50(14) 2_665
O9S O9S 1.50(14) 3_565
Cl5S C7S 1.801(18) .
C7S Cl5S 1.801(18) 4
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
O6S O6S 1.6(2) 4
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1 H1D 0.9800 .
C2 Cl2S 1.44(4) 3_675
C2 Cl2S 1.44(4) 2_765
C2 Cl1S 1.34(11) .
Cl1S C2 1.54(13) 3_675
Cl1S C2 1.94(7) 2_765
Cl1S Cl1S 1.13(14) 3_675
Cl1S Cl1S 1.13(14) 2_765
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_4
N3A C18A C19A C20A -175.0(9) . .
N3A C18A C23A N4A -66.1(9) . .
N3A C18A C23A C22A 174.3(8) . .
N1A C4A C5A C6A -174.1(12) . .
N1A C4A C9A N2A -64.3(10) . .
N1A C4A C9A C8A 174.0(9) . .
N2A C10A C11A C16A -177.0(8) . .
N2A C10A C11A C12A 0.6(12) . .
C1A C2A C3A N1A 2.9(15) . .
C1A C2A C3A N1A -178.0(9) 2_765 .
C2A C1A C2A C1A 2(2) 3_675 2_765
C2A C1A C2A C3A -179.1(6) 3_675 .
C3A N1A C4A C5A -114.6(10) . .
C3A N1A C4A C9A 125.3(9) . .
C4A N1A C3A C2A 176.4(8) . .
C4A C5A C6A C7A 55.6(18) . .
C5A C4A C9A N2A 176.9(8) . .
C5A C4A C9A C8A 55.2(12) . .
C5A C6A C7A C8A -56.8(19) . .
C6A C7A C8A C9A 58(2) . .
C7A C8A C9A N2A -175.5(13) . .
C7A C8A C9A C4A -55.8(16) . .
C9A N2A C10A C11A 178.6(8) . .
C9A C4A C5A C6A -55.3(15) . .
C10A N2A C9A C4A 123.5(9) . .
C10A N2A C9A C8A -115.1(12) . .
C10A C11A C16A C15A 177.6(7) . .
C10A C11A C12A C13A -177.6(7) . .
C11A C16A C15A C14A 0.0 . .
C11A C16A C15A C24A -178.8(8) . 3_675
C16A C11A C12A C13A 0.0 . .
C16A C15A C14A C13A 0.0 . .
C15A C14A C13A C12A 0.0 . .
C15A C14A C13A C17A -177.6(7) . .
C14A C13A C12A C11A 0.0 . .
C14A C13A C17A N3A 5.6(12) . .
C12A C11A C16A C15A 0.0 . .
C12A C13A C17A N3A -172.0(7) . .
C17A N3A C18A C19A -118.4(10) . .
C17A N3A C18A C23A 121.7(10) . .
C17A C13A C12A C11A 177.6(7) . .
C18A N3A C17A C13A 177.3(8) . .
C18A C19A C20A C21A 58.6(12) . .
C19A C18A C23A N4A 174.1(7) . .
C19A C18A C23A C22A 54.5(10) . .
C19A C20A C21A C22A -59.2(11) . .
C20A C21A C22A C23A 60.8(11) . .
C21A C22A C23A N4A -178.3(8) . .
C21A C22A C23A C18A -59.6(11) . .
C23A N4A C24A C15A 176.0(13) . 2_765
C23A C18A C19A C20A -55.2(11) . .
C24A N4A C23A C18A 110.9(9) . .
C24A N4A C23A C22A -129.0(9) . .
C24A C15A C14A C13A 178.8(7) 3_675 .
O2S C1S C4S O1S 59.5(14) . .
O2S C2S C3S O1S -65(2) . .
C1S O2S C2S C3S 59.3(18) . .
C2S O2S C1S C4S -68.1(17) . .
C3S O1S C4S C1S -56.8(13) . .
N2C C15C C16C N1C -66(5) . .
N2C C15C C16C C17C 79(4) . .
C4C C3C C2C C4S 0.0 . .
C4C C3C C2C C7C 180.0 . .
C3C C4C C5C C6C 0.0 . .
C3C C4C C8C N2C 0.00(5) . .
C3C C2C C4S C6C 0.0 . .
C3C C2C C7C N3C 180.00(3) . .
C2C C4S C6C C5C 0.0 . .
C2C C4S C6C C9C 180.0 . .
C4S O1S C3S C2S 64.7(18) . .
C4S C2C C7C N3C 0.00(5) . .
C4S C6C C5C C4C 0.0 . .
C4S C6C C9C N4C 180.00(3) . .
C5C C4C C3C C2C 0.0 . .
C5C C4C C8C N2C 180.00(3) . .
C5C C6C C9C N4C 0.00(5) . .
C7C N3C C13C C14C 143(2) . 2_655
C7C C2C C4S C6C 180.0 . .
C8C N2C C15C C16C 137(2) . .
C8C C4C C3C C2C 180.0 . .
C8C C4C C5C C6C 180.0 . .
C9C N4C C14C C13C 130.9(18) . 3_665
C9C C6C C5C C4C 180.0 . .
C10C C11C C12C N1C 15(7) 3_665 .
C10C C11C C12C N1C -171(4) . .
C11C C10C C11C C10C -6(9) 2_655 3_665
C11C C10C C11C C12C 180(3) 2_655 .
C12C N1C C16C C15C 120(4) . .
C12C N1C C16C C17C -18(7) . .
C13C N3C C7C C2C -176.8(18) . .
C14C N4C C9C C6C -175.5(17) . .
C15C N2C C8C C4C 170.2(19) . .
C16C N1C C12C C11C -179(4) . .
N2B C14B C15B N1B 62(3) . .
N2B C14B C15B C17B -175.6(19) . .
N2B C14B C15B C18B -57(2) . .
N4B C12B C13B N3B 60(3) . .
C1B C6B C5B C4B 0.0 . .
C1B C6B C5B C8B -177.6(12) . .
C6B C1B C2B C3B 0.0 . .
C6B C1B C7B N3B 8.7(19) . .
C6B C5B C4B C3B 0.0 . .
C6B C5B C8B N2B 170.5(12) . .
C5B C4B C3B C2B 0.0 . .
C5B C4B C3B C16B -179.9(12) . 3_665
C4B C5B C8B N2B -7(2) . .
C4B C3B C2B C1B 0.0 . .
C2B C1B C6B C5B 0.0 . .
C2B C1B C7B N3B -174.2(12) . .
C7B N3B C13B C12B -135(2) . .
C7B C1B C6B C5B 177.1(11) . .
C7B C1B C2B C3B -177.2(11) . .
C8B N2B C14B C15B -120(2) . .
C8B C5B C4B C3B 177.5(12) . .
C9B C10B C11B N4B -178.6(12) 2_655 .
C9B C10B C11B N4B 0(2) . .
C10B C9B C10B C9B 2(3) 3_665 2_655
C10B C9B C10B C11B -177.3(8) 3_665 .
C11B N4B C12B C13B -129.1(18) . .
C11B N4B C12B C19B 119.2(17) . .
C11B N4B C12B C1 -13(2) . .
C12B N4B C11B C10B -175.7(13) . .
C13B N3B C7B C1B 179.3(15) . .
C14B N2B C8B C5B -178.2(17) . .
C15B N1B C16B C3B -180(2) . 2_655
C16B N1B C15B C14B -120(2) . .
C16B N1B C15B C17B 114(2) . .
C16B N1B C15B C18B -3(3) . .
C16B C3B C2B C1B 179.8(13) 3_665 .
C19B C12B C13B N3B 176(2) . .
Cl2S Cl2S C2 Cl2S 0.0(3) 2_765 3_675
Cl2S Cl2S C2 Cl2S 0.0(3) 3_675 2_765
Cl2S Cl2S C2 Cl1S 0.0(2) 3_675 .
Cl2S Cl2S C2 Cl1S 0.0(2) 2_765 .
Cl2S C2 Cl1S Cl2S 0.000(3) 3_675 .
Cl2S C2 Cl1S Cl2S 0.000(3) 2_765 .
Cl2S C2 Cl1S C2 -47(4) 2_765 2_765
Cl2S C2 Cl1S C2 13(5) 2_765 3_675
Cl2S C2 Cl1S C2 13(5) . 3_675
Cl2S C2 Cl1S C2 -47(4) 3_675 2_765
Cl2S C2 Cl1S C2 13(5) 3_675 3_675
Cl2S C2 Cl1S C2 -47(4) . 2_765
Cl2S C2 Cl1S Cl1S -31(21) 3_675 3_675
Cl2S C2 Cl1S Cl1S -85(18) 3_675 2_765
Cl2S C2 Cl1S Cl1S -31(21) 2_765 3_675
Cl2S C2 Cl1S Cl1S -85(18) 2_765 2_765
Cl2S C2 Cl1S Cl1S -85(18) . 2_765
Cl2S C2 Cl1S Cl1S -31(21) . 3_675
Cl4S Cl4S C5S Cl4S 61(2) 2_655 3_665
Cl4S Cl4S C5S Cl3S 93(5) 3_665 2_655
Cl4S Cl4S C5S Cl3S 153(7) 2_655 2_655
Cl4S Cl4S C5S Cl3S 126(6) 2_655 3_665
Cl4S Cl4S C5S Cl3S 65(4) 3_665 3_665
Cl4S Cl4S C5S Cl3S 146(5) 2_655 .
Cl4S Cl4S C5S Cl3S 85(3) 3_665 .
Cl4S Cl4S C5S C5S 80(4) 3_665 3_665
Cl4S Cl4S C5S C5S 141(6) 2_655 3_665
Cl3S Cl3S C5S Cl4S -131(4) 3_665 .
Cl3S Cl3S C5S Cl4S 165(6) 2_655 .
Cl3S Cl3S C5S Cl4S -84(3) 3_665 3_665
Cl3S Cl3S C5S Cl4S -148(5) 2_655 3_665
Cl3S Cl3S C5S Cl3S 64.2(18) 3_665 2_655
Cl3S Cl3S C5S Cl3S -64.2(18) 2_655 3_665
Cl3S Cl3S C5S C5S -127(5) 3_665 3_665
Cl3S Cl3S C5S C5S 169(7) 2_655 3_665
C5S Cl4S C5S Cl4S -23(3) 2_655 3_665
C5S Cl4S C5S Cl4S -80(4) 3_665 3_665
C5S Cl4S C5S Cl3S 5(2) 3_665 .
C5S Cl4S C5S Cl3S 70(3) 2_655 2_655
C5S Cl4S C5S Cl3S -15.7(18) 3_665 3_665
C5S Cl4S C5S Cl3S 62.2(11) 2_655 .
C5S Cl4S C5S Cl3S 41.8(12) 2_655 3_665
C5S Cl4S C5S Cl3S 12(3) 3_665 2_655
C5S Cl4S C5S C5S 57.5(11) 2_655 3_665
C5S Cl3S C5S Cl4S -4(2) 3_665 .
C5S Cl3S C5S Cl4S -75.3(14) 2_655 .
C5S Cl3S C5S Cl4S -28(2) 2_655 3_665
C5S Cl3S C5S Cl4S 43(2) 3_665 3_665
C5S Cl3S C5S Cl3S 56(5) 2_655 3_665
C5S Cl3S C5S Cl3S 120(7) 2_655 2_655
C5S Cl3S C5S Cl3S 127(5) 3_665 3_665
C5S Cl3S C5S Cl3S -169(7) 3_665 2_655
C5S Cl3S C5S C5S -70.8(10) 2_655 3_665
C1 C12B C13B N3B -63(2) . .
C2 Cl2S C2 Cl2S 0(100) 3_675 2_765
C2 Cl2S C2 Cl2S 0(100) 2_765 3_675
C2 Cl2S C2 Cl2S 0(100) 2_765 2_765
C2 Cl2S C2 Cl2S 0(100) 3_675 3_675
C2 Cl2S C2 Cl1S 59(6) 2_765 .
C2 Cl2S C2 Cl1S -14(6) 3_675 .
Cl1S Cl2S C2 Cl2S 0(100) . 2_765
Cl1S Cl2S C2 Cl2S 0(100) . 3_675
