#------------------------------------------------------------------------------
#$Date: 2022-01-01 07:12:04 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565855.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1565855
loop_
_publ_author_name
'Malinska, Maura'
_publ_section_title
;
 Insights into molecular recognition from the crystal structures of
 p-tert-butylcalix[6]arene complexed with different solvents
;
_journal_coeditor_code           ED5024
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              55
_journal_page_last               64
_journal_paper_doi               10.1107/S2052252521010678
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         '4(C H2 Cl2), C66 H84 O6'
_chemical_formula_sum            'C70 H92 Cl8 O6'
_chemical_formula_weight         1313.03
_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   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                77.127(3)
_cell_angle_beta                 66.915(4)
_cell_angle_gamma                76.404(3)
_cell_formula_units_Z            2
_cell_length_a                   13.8727(6)
_cell_length_b                   16.0717(6)
_cell_length_c                   17.6177(6)
_cell_measurement_reflns_used    15478
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      71.4740
_cell_measurement_theta_min      2.7740
_cell_volume                     3474.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -42.00  92.00   1.00    1.00    --    0.00  57.00-120.00  134
  2  ω    -99.00 -34.00   1.00    1.00    --    0.00 178.00 -30.00   65
  3  ω      1.00  51.00   1.00    1.00    --    0.00 -99.00 -90.00   50
  4  ω   -151.00 -80.00   1.00    1.00    --  -55.02 -94.00-150.00   71
  5  ω   -146.00 -13.00   1.00    1.00    --  -55.02 -45.00-150.00  133
  6  ω   -101.00  -8.00   1.00    1.00    --  -55.02 135.00 140.00   93
  7  ω     -2.00 147.00   1.00    1.00    --   55.02  30.00 120.00  149
  8  ω     94.00 146.00   1.00    1.00    --   55.02 125.00  90.00   52
  9  ω     94.00 146.00   1.00    1.00    --   55.02 125.00 120.00   52
 10  ω     94.00 146.00   1.00    1.00    --   55.02 125.00-120.00   52
 11  ω     23.00 121.00   1.00    1.00    --   55.02-125.00 -90.00   98
 12  ω     94.00 146.00   1.00    1.00    --   55.02 125.00 -90.00   52
 13  ω     94.00 146.00   1.00    1.00    --   55.02 125.00-180.00   52
 14  ω     18.00 115.00   1.00   10.00    --  110.04-111.00-150.00   97
 15  ω     57.00 150.00   1.00   10.00    --  110.04 178.00  90.00   93
 16  ω    100.00 178.00   1.00   10.00    --  110.04 111.00 -30.00   78
 17  ω     18.00 115.00   1.00   10.00    --  110.04-111.00 150.00   97
 18  ω    100.00 178.00   1.00   10.00    --  110.04 111.00-180.00   78
 19  ω     13.00 158.00   1.00   10.00    --  110.04 -91.00-120.00  145
 20  ω    100.00 178.00   1.00   10.00    --  110.04 111.00 -90.00   78
 21  ω     18.00 115.00   1.00   10.00    --  110.04-111.00  60.00   97
 22  ω    100.00 178.00   1.00   10.00    --  110.04 111.00-150.00   78
 23  ω     19.00 157.00   1.00   10.00    --  110.04 -38.00-150.00  138
 24  ω     10.00 178.00   1.00   10.00    --  110.04   0.00 -30.00  168
 25  ω     19.00 152.00   1.00   10.00    --  110.04 -50.00-120.00  133
 26  ω      1.00  51.00   1.00    1.00    --    0.00 -99.00 -60.00   50
 27  ω    -44.00 100.00   1.00    1.00    --    0.00  77.00   0.00  144
 28  ω   -148.00 -12.00   1.00    1.00    --  -55.02 -61.00 -30.00  136
 29  ω   -155.00 -11.00   1.00    1.00    --  -55.02 -77.00  60.00  144
 30  ω   -155.00 -11.00   1.00    1.00    --  -55.02 -77.00 -90.00  144
 31  ω   -155.00 -11.00   1.00    1.00    --  -55.02 -77.00-150.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1057383000
_diffrn_orient_matrix_UB_12      0.0340527000
_diffrn_orient_matrix_UB_13      -0.0296414000
_diffrn_orient_matrix_UB_21      -0.0123069000
_diffrn_orient_matrix_UB_22      -0.0035415000
_diffrn_orient_matrix_UB_23      0.0913978000
_diffrn_orient_matrix_UB_31      0.0603891000
_diffrn_orient_matrix_UB_32      -0.0936251000
_diffrn_orient_matrix_UB_33      0.0007067000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40412
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.736
_diffrn_reflns_theta_min         2.756
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.344
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.937
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         13310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0724
_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)+(0.1384P)²+4.0386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10893
_reflns_number_total             13310
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ed5024.cif
_cod_data_source_block           12_x6_DCM_1_4
_cod_database_code               1565855
_chemical_oxdiff_formula         'C48 H60 O6 N1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.731
_shelx_estimated_absorpt_t_min   0.634
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2) = Uanis(Cl2A)
Uanis(C54A) = Uanis(C54)
Uanis(C53) = Uanis(C53A)
Uanis(C52) = Uanis(C52A)
3. Others
 Sof(Cl2)=Sof(H67C)=Sof(H67D)=1-FVAR(1)
 Sof(Cl2A)=Sof(H67A)=Sof(H67B)=FVAR(1)
 Sof(Cl4)=Sof(H68C)=Sof(H68D)=1-FVAR(2)
 Sof(Cl4A)=Sof(H68A)=Sof(H68B)=FVAR(2)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=1-FVAR(3)
 Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C53A)=Sof(H53D)=Sof(H53E)=
 Sof(H53F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C67(H67C,H67D), C68(H68A,H68B), C68(H68C,H68D), C69(H69A,
 H69B), C70(H70A,H70B), C11(H11A,H11B), C22(H22A,H22B), C33(H33A,H33B),
 C44(H44A,H44B), C55(H55A,H55B), C66(H66A,H66B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5A), C13(H13), C15(H15), C24(H24), C26(H26), C35(H35), C37(H37),
 C46(H46), C48(H48), C57(H57), C59(H59)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C52(H52A,H52B,H52C), C52A(H52D,H52E,H52F), C53(H53A,H53B,H53C),
 C53A(H53D,H53E,H53F), C54(H54A,H54B,H54C), C54A(H54D,H54E,H54F), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O4(H4), O5(H5), O6(H6)
;
_olex2_date_sample_data_collection 2017-11-04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.380
_oxdiff_exptl_absorpt_empirical_full_min 0.567
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
Cl1 Cl 0.48266(9) -0.11236(8) -0.31136(6) 0.0643(3) Uani 1 1 d . . . . .
Cl2 Cl 0.5781(6) -0.1925(5) -0.4568(4) 0.0561(4) Uani 0.180(3) 1 d . . P A 2
Cl2A Cl 0.53929(11) -0.15268(10) -0.47807(8) 0.0561(4) Uani 0.820(3) 1 d . . P A
1
C67 C 0.4826(3) -0.1890(3) -0.3686(3) 0.0573(11) Uani 1 1 d . . . . .
H67A H 0.408823 -0.197824 -0.354263 0.069 Uiso 0.820(3) 1 calc R . P A 1
H67B H 0.524121 -0.245084 -0.353859 0.069 Uiso 0.820(3) 1 calc R . P A 1
H67C H 0.486121 -0.246968 -0.334665 0.069 Uiso 0.180(3) 1 calc R . P A 2
H67D H 0.414500 -0.175878 -0.378149 0.069 Uiso 0.180(3) 1 calc R . P A 2
Cl3 Cl 0.40932(10) 0.07837(7) -0.85180(7) 0.0666(3) Uani 1 1 d . . . . .
Cl4 Cl 0.4379(6) -0.0853(11) -0.7425(9) 0.076(4) Uani 0.35(3) 1 d . . P B 2
Cl4A Cl 0.4356(4) -0.0969(2) -0.7723(11) 0.0981(18) Uani 0.65(3) 1 d . . P B 1
C68 C 0.3488(3) -0.0044(2) -0.7780(2) 0.0358(7) Uani 1 1 d . . . . .
H68A H 0.315499 0.015140 -0.722596 0.043 Uiso 0.65(3) 1 calc R . P B 1
H68B H 0.291806 -0.016117 -0.792745 0.043 Uiso 0.65(3) 1 calc R . P B 1
H68C H 0.313160 -0.031381 -0.802912 0.043 Uiso 0.35(3) 1 calc R . P B 2
H68D H 0.293411 0.021213 -0.729642 0.043 Uiso 0.35(3) 1 calc R . P B 2
Cl5 Cl 0.18185(11) -0.48510(8) -0.81944(9) 0.0729(3) Uani 1 1 d . . . . .
Cl6 Cl -0.04561(11) -0.42877(13) -0.78073(8) 0.0889(5) Uani 1 1 d . . . . .
C69 C 0.0708(4) -0.4075(4) -0.7777(3) 0.0720(13) Uani 1 1 d . . . . .
H69A H 0.061014 -0.406411 -0.719148 0.086 Uiso 1 1 calc R . . . .
H69B H 0.083946 -0.349650 -0.809542 0.086 Uiso 1 1 calc R . . . .
Cl7 Cl 0.04676(8) -0.28829(6) 0.01331(6) 0.0510(2) Uani 1 1 d . . . . .
Cl8 Cl 0.02321(7) -0.39116(6) -0.09492(5) 0.0471(2) Uani 1 1 d . . . . .
C70 C 0.0820(3) -0.3896(2) -0.0229(2) 0.0453(8) Uani 1 1 d . . . . .
H70A H 0.160196 -0.402760 -0.049722 0.054 Uiso 1 1 calc R . . . .
H70B H 0.059401 -0.435338 0.025247 0.054 Uiso 1 1 calc R . . . .
O1 O 0.21705(15) -0.34174(12) -0.32507(11) 0.0236(4) Uani 1 1 d . . . . .
H1 H 0.259760 -0.356076 -0.371168 0.035 Uiso 1 1 calc GR . . . .
O2 O 0.21343(18) -0.18178(12) -0.40409(12) 0.0305(4) Uani 1 1 d . . . . .
H2 H 0.209121 -0.227702 -0.369893 0.046 Uiso 1 1 calc GR . . . .
O3 O 0.15414(17) -0.12706(12) -0.53514(12) 0.0282(4) Uani 1 1 d . . . . .
H3 H 0.191260 -0.140696 -0.504960 0.042 Uiso 1 1 calc GR . . . .
O4 O 0.13571(15) -0.23593(12) -0.62102(11) 0.0242(4) Uani 1 1 d . . . . .
H4 H 0.129016 -0.203305 -0.587447 0.036 Uiso 1 1 calc GR . . . .
O5 O 0.32461(16) -0.30368(14) -0.61390(12) 0.0320(5) Uani 1 1 d . . . . .
H5 H 0.268254 -0.286679 -0.624077 0.048 Uiso 1 1 calc GR . . . .
O6 O 0.36363(15) -0.35918(14) -0.47428(12) 0.0285(4) Uani 1 1 d . . . . .
H6 H 0.359883 -0.342449 -0.521887 0.043 Uiso 1 1 calc GR . . . .
C1 C 0.2728(2) -0.34171(16) -0.27494(15) 0.0205(5) Uani 1 1 d . . . . .
C2 C 0.3619(2) -0.40468(16) -0.27682(15) 0.0215(5) Uani 1 1 d . . . . .
C3 C 0.4132(2) -0.40522(16) -0.22259(16) 0.0222(5) Uani 1 1 d . . . . .
H3A H 0.473018 -0.448640 -0.222745 0.027 Uiso 1 1 calc R . . . .
C4 C 0.3801(2) -0.34453(17) -0.16825(16) 0.0228(5) Uani 1 1 d . . . . .
C5 C 0.2928(2) -0.28086(16) -0.17031(15) 0.0216(5) Uani 1 1 d . . . . .
H5A H 0.269831 -0.237911 -0.134784 0.026 Uiso 1 1 calc R . . . .
C6 C 0.2381(2) -0.27822(16) -0.22299(15) 0.0203(5) Uani 1 1 d . . . . .
C7 C 0.4344(2) -0.34803(18) -0.10608(18) 0.0282(6) Uani 1 1 d . . . . .
C8 C 0.5332(3) -0.4173(2) -0.1187(2) 0.0445(8) Uani 1 1 d . . . . .
H8A H 0.513576 -0.474114 -0.111356 0.067 Uiso 1 1 calc GR . . . .
H8B H 0.564890 -0.417416 -0.077815 0.067 Uiso 1 1 calc GR . . . .
H8C H 0.584757 -0.405021 -0.175184 0.067 Uiso 1 1 calc GR . . . .
C9 C 0.3540(3) -0.3696(2) -0.0164(2) 0.0408(7) Uani 1 1 d . . . . .
H9A H 0.289226 -0.326347 -0.007451 0.061 Uiso 1 1 calc GR . . . .
H9B H 0.385758 -0.368941 0.024312 0.061 Uiso 1 1 calc GR . . . .
H9C H 0.336489 -0.427095 -0.009443 0.061 Uiso 1 1 calc GR . . . .
C10 C 0.4645(3) -0.2598(2) -0.1138(2) 0.0411(7) Uani 1 1 d . . . . .
H10A H 0.516506 -0.245705 -0.169652 0.062 Uiso 1 1 calc GR . . . .
H10B H 0.495493 -0.261989 -0.071893 0.062 Uiso 1 1 calc GR . . . .
H10C H 0.400879 -0.215283 -0.104771 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.1435(2) -0.20700(16) -0.22315(16) 0.0220(5) Uani 1 1 d . . . . .
H11A H 0.102346 -0.194948 -0.165364 0.026 Uiso 1 1 calc R . . . .
H11B H 0.096530 -0.227779 -0.242522 0.026 Uiso 1 1 calc R . . . .
C12 C 0.1760(2) -0.12317(16) -0.27872(15) 0.0198(5) Uani 1 1 d . . . . .
C13 C 0.1709(2) -0.05195(16) -0.24360(15) 0.0213(5) Uani 1 1 d . . . . .
H13 H 0.145968 -0.056395 -0.184573 0.026 Uiso 1 1 calc R . . . .
C14 C 0.2011(2) 0.02586(16) -0.29199(16) 0.0221(5) Uani 1 1 d . . . . .
C15 C 0.2408(2) 0.02917(16) -0.37862(16) 0.0217(5) Uani 1 1 d . . . . .
H15 H 0.264297 0.080613 -0.412724 0.026 Uiso 1 1 calc R . . . .
C16 C 0.2472(2) -0.04015(16) -0.41694(15) 0.0205(5) Uani 1 1 d . . . . .
C17 C 0.2115(2) -0.11470(16) -0.36587(16) 0.0215(5) Uani 1 1 d . . . . .
C18 C 0.1977(2) 0.10234(17) -0.25153(17) 0.0262(6) Uani 1 1 d . . . . .
C19 C 0.1023(3) 0.11003(19) -0.16986(18) 0.0311(6) Uani 1 1 d . . . . .
H19A H 0.036423 0.119575 -0.181077 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.103344 0.158875 -0.145525 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.106153 0.056544 -0.130715 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.3014(3) 0.0881(2) -0.2342(2) 0.0350(7) Uani 1 1 d . . . . .
H20A H 0.306775 0.033769 -0.196436 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.301125 0.136258 -0.208458 0.052 Uiso 1 1 calc GR . . . .
H20C H 0.362194 0.085114 -0.286838 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.1891(3) 0.18873(19) -0.3098(2) 0.0381(7) Uani 1 1 d . . . . .
H21A H 0.254138 0.189417 -0.359391 0.057 Uiso 1 1 calc GR . . . .
H21B H 0.179652 0.236786 -0.280338 0.057 Uiso 1 1 calc GR . . . .
H21C H 0.128003 0.194876 -0.326605 0.057 Uiso 1 1 calc GR . . . .
C22 C 0.2928(2) -0.03351(17) -0.51120(16) 0.0232(5) Uani 1 1 d . . . . .
H22A H 0.323530 -0.092457 -0.525998 0.028 Uiso 1 1 calc R . . . .
H22B H 0.351694 0.000340 -0.532860 0.028 Uiso 1 1 calc R . . . .
C23 C 0.2146(2) 0.00794(17) -0.55531(15) 0.0216(5) Uani 1 1 d . . . . .
C24 C 0.2093(2) 0.09489(17) -0.58994(16) 0.0237(5) Uani 1 1 d . . . . .
H24 H 0.251563 0.128373 -0.581825 0.028 Uiso 1 1 calc R . . . .
C25 C 0.1447(2) 0.13494(17) -0.63596(16) 0.0246(5) Uani 1 1 d . . . . .
C26 C 0.0831(2) 0.08343(17) -0.64632(16) 0.0236(5) Uani 1 1 d . . . . .
H26 H 0.037566 0.109177 -0.676827 0.028 Uiso 1 1 calc R . . . .
C27 C 0.0862(2) -0.00364(17) -0.61365(16) 0.0232(5) Uani 1 1 d . . . . .
C28 C 0.1514(2) -0.04087(17) -0.56716(15) 0.0220(5) Uani 1 1 d . . . . .
C29 C 0.1399(2) 0.23091(18) -0.67427(18) 0.0304(6) Uani 1 1 d . . . . .
C30 C 0.0364(4) 0.2814(2) -0.6226(3) 0.0644(13) Uani 1 1 d . . . . .
H30A H -0.023594 0.258502 -0.621766 0.097 Uiso 1 1 calc GR . . . .
H30B H 0.031562 0.342603 -0.647138 0.097 Uiso 1 1 calc GR . . . .
H30C H 0.034317 0.275811 -0.565435 0.097 Uiso 1 1 calc GR . . . .
C31 C 0.2353(3) 0.2668(2) -0.6793(3) 0.0501(9) Uani 1 1 d . . . . .
H31A H 0.232122 0.267128 -0.622822 0.075 Uiso 1 1 calc GR . . . .
H31B H 0.233781 0.325913 -0.709417 0.075 Uiso 1 1 calc GR . . . .
H31C H 0.301034 0.230234 -0.708867 0.075 Uiso 1 1 calc GR . . . .
C32 C 0.1452(3) 0.2420(2) -0.7655(2) 0.0451(8) Uani 1 1 d . . . . .
H32A H 0.212502 0.209976 -0.798861 0.068 Uiso 1 1 calc GR . . . .
H32B H 0.140553 0.303501 -0.788930 0.068 Uiso 1 1 calc GR . . . .
H32C H 0.085877 0.219528 -0.766442 0.068 Uiso 1 1 calc GR . . . .
C33 C 0.0273(2) -0.05873(17) -0.63451(16) 0.0239(5) Uani 1 1 d . . . . .
H33A H -0.033911 -0.021555 -0.647289 0.029 Uiso 1 1 calc R . . . .
H33B H -0.000462 -0.102330 -0.585571 0.029 Uiso 1 1 calc R . . . .
C34 C 0.0998(2) -0.10439(17) -0.70885(16) 0.0217(5) Uani 1 1 d . . . . .
C35 C 0.1180(2) -0.05890(17) -0.78967(16) 0.0224(5) Uani 1 1 d . . . . .
H35 H 0.081356 -0.001434 -0.796219 0.027 Uiso 1 1 calc R . . . .
C36 C 0.1879(2) -0.09471(17) -0.86097(16) 0.0234(5) Uani 1 1 d . . . . .
C37 C 0.2402(2) -0.17931(18) -0.84855(16) 0.0233(5) Uani 1 1 d . . . . .
H37 H 0.288287 -0.205239 -0.895914 0.028 Uiso 1 1 calc R . . . .
C38 C 0.2249(2) -0.22713(17) -0.76979(16) 0.0224(5) Uani 1 1 d . . . . .
C39 C 0.1535(2) -0.18855(17) -0.70013(15) 0.0213(5) Uani 1 1 d . . . . .
C40 C 0.2091(2) -0.04508(18) -0.94986(17) 0.0274(6) Uani 1 1 d . . . . .
C41 C 0.1450(3) 0.04686(19) -0.95032(18) 0.0347(7) Uani 1 1 d . . . . .
H41A H 0.068986 0.043889 -0.924392 0.052 Uiso 1 1 calc GR . . . .
H41B H 0.160987 0.076035 -1.007963 0.052 Uiso 1 1 calc GR . . . .
H41C H 0.164281 0.079365 -0.918913 0.052 Uiso 1 1 calc GR . . . .
C42 C 0.3277(3) -0.0392(2) -0.99273(19) 0.0386(7) Uani 1 1 d . . . . .
H42A H 0.348071 -0.006985 -0.961801 0.058 Uiso 1 1 calc GR . . . .
H42B H 0.341402 -0.009274 -1.049945 0.058 Uiso 1 1 calc GR . . . .
H42C H 0.369386 -0.097633 -0.993825 0.058 Uiso 1 1 calc GR . . . .
C43 C 0.1774(3) -0.09452(19) -0.99979(17) 0.0322(6) Uani 1 1 d . . . . .
H43A H 0.216991 -0.153695 -0.999629 0.048 Uiso 1 1 calc GR . . . .
H43B H 0.194094 -0.065029 -1.057369 0.048 Uiso 1 1 calc GR . . . .
H43C H 0.101050 -0.096256 -0.974119 0.048 Uiso 1 1 calc GR . . . .
C44 C 0.2877(2) -0.31791(17) -0.76053(16) 0.0246(5) Uani 1 1 d . . . . .
H44A H 0.246719 -0.351590 -0.708054 0.029 Uiso 1 1 calc R . . . .
H44B H 0.296047 -0.346938 -0.807275 0.029 Uiso 1 1 calc R . . . .
C45 C 0.3969(2) -0.31875(16) -0.75948(16) 0.0227(5) Uani 1 1 d . . . . .
C46 C 0.4869(2) -0.32628(17) -0.83203(16) 0.0241(5) Uani 1 1 d . . . . .
H46 H 0.478860 -0.334474 -0.880861 0.029 Uiso 1 1 calc R . . . .
C47 C 0.5880(2) -0.32226(17) -0.83575(17) 0.0251(5) Uani 1 1 d . . . . .
C48 C 0.5956(2) -0.30679(16) -0.76330(16) 0.0225(5) Uani 1 1 d . . . . .
H48 H 0.662983 -0.301255 -0.764652 0.027 Uiso 1 1 calc R . . . .
C49 C 0.5087(2) -0.29919(16) -0.68949(16) 0.0223(5) Uani 1 1 d . . . . .
C50 C 0.4104(2) -0.30797(16) -0.68795(16) 0.0231(5) Uani 1 1 d . . . . .
C51 C 0.6875(3) -0.3322(2) -0.91439(18) 0.0332(6) Uani 1 1 d . . . . .
C52 C 0.687(2) -0.396(2) -0.9553(15) 0.0556(15) Uani 0.180(5) 1 d . . P C 2
H52A H 0.701115 -0.452855 -0.923668 0.083 Uiso 0.180(5) 1 calc GR . P C 2
H52B H 0.742224 -0.391813 -1.011096 0.083 Uiso 0.180(5) 1 calc GR . P C 2
H52C H 0.617482 -0.388376 -0.960320 0.083 Uiso 0.180(5) 1 calc GR . P C 2
C52A C 0.6673(4) -0.3564(5) -0.9852(3) 0.0556(15) Uani 0.820(5) 1 d . . P C 1
H52D H 0.631593 -0.407170 -0.964490 0.083 Uiso 0.820(5) 1 calc GR . P C 1
H52E H 0.735149 -0.369757 -1.030430 0.083 Uiso 0.820(5) 1 calc GR . P C 1
H52F H 0.622191 -0.307783 -1.006097 0.083 Uiso 0.820(5) 1 calc GR . P C 1
C53 C 0.7802(15) -0.3135(14) -0.9092(12) 0.0468(11) Uani 0.180(5) 1 d . . P C 2
H53A H 0.766586 -0.254010 -0.897795 0.070 Uiso 0.180(5) 1 calc GR . P C 2
H53B H 0.839630 -0.319876 -0.962111 0.070 Uiso 0.180(5) 1 calc GR . P C 2
H53C H 0.797884 -0.353723 -0.864043 0.070 Uiso 0.180(5) 1 calc GR . P C 2
C53A C 0.7700(3) -0.4098(3) -0.8928(3) 0.0468(11) Uani 0.820(5) 1 d . . P C 1
H53D H 0.788859 -0.397471 -0.848764 0.070 Uiso 0.820(5) 1 calc GR . P C 1
H53E H 0.833954 -0.417446 -0.942651 0.070 Uiso 0.820(5) 1 calc GR . P C 1
H53F H 0.738572 -0.462768 -0.873403 0.070 Uiso 0.820(5) 1 calc GR . P C 1
C54 C 0.6551(18) -0.2349(13) -0.9803(13) 0.0487(11) Uani 0.180(5) 1 d . . P C 2
H54A H 0.613608 -0.246772 -1.009520 0.073 Uiso 0.180(5) 1 calc GR . P C 2
H54B H 0.720692 -0.215790 -1.021110 0.073 Uiso 0.180(5) 1 calc GR . P C 2
H54C H 0.613272 -0.189386 -0.945907 0.073 Uiso 0.180(5) 1 calc GR . P C 2
C54A C 0.7383(4) -0.2516(3) -0.9444(3) 0.0487(11) Uani 0.820(5) 1 d . . P C 1
H54D H 0.687879 -0.202366 -0.957982 0.073 Uiso 0.820(5) 1 calc GR . P C 1
H54E H 0.802126 -0.260183 -0.994173 0.073 Uiso 0.820(5) 1 calc GR . P C 1
H54F H 0.757801 -0.240136 -0.900353 0.073 Uiso 0.820(5) 1 calc GR . P C 1
C55 C 0.5202(2) -0.27464(17) -0.61570(16) 0.0243(5) Uani 1 1 d . . . . .
H55A H 0.452711 -0.238474 -0.586377 0.029 Uiso 1 1 calc R . . . .
H55B H 0.575993 -0.237687 -0.637771 0.029 Uiso 1 1 calc R . . . .
C56 C 0.5473(2) -0.34655(16) -0.55110(16) 0.0226(5) Uani 1 1 d . . . . .
C57 C 0.6529(2) -0.37225(17) -0.55606(16) 0.0235(5) Uani 1 1 d . . . . .
H57 H 0.707272 -0.350122 -0.604029 0.028 Uiso 1 1 calc R . . . .
C58 C 0.6811(2) -0.42945(17) -0.49278(17) 0.0245(5) Uani 1 1 d . . . . .
C59 C 0.5994(2) -0.46151(16) -0.42387(16) 0.0242(5) Uani 1 1 d . . . . .
H59 H 0.616733 -0.500291 -0.380081 0.029 Uiso 1 1 calc R . . . .
C60 C 0.4932(2) -0.43892(16) -0.41667(16) 0.0227(5) Uani 1 1 d . . . . .
C61 C 0.4688(2) -0.38215(16) -0.48160(16) 0.0224(5) Uani 1 1 d . . . . .
C62 C 0.7980(2) -0.45519(18) -0.50006(19) 0.0290(6) Uani 1 1 d . . . . .
C63 C 0.8486(3) -0.5336(3) -0.5462(3) 0.0517(10) Uani 1 1 d . . . . .
H63A H 0.810443 -0.581955 -0.515154 0.078 Uiso 1 1 calc GR . . . .
H63B H 0.923129 -0.550176 -0.550957 0.078 Uiso 1 1 calc GR . . . .
H63C H 0.844556 -0.518873 -0.602043 0.078 Uiso 1 1 calc GR . . . .
C64 C 0.8065(3) -0.4788(3) -0.4128(2) 0.0451(8) Uani 1 1 d . . . . .
H64A H 0.768811 -0.430656 -0.380881 0.068 Uiso 1 1 calc GR . . . .
H64B H 0.881489 -0.489977 -0.418602 0.068 Uiso 1 1 calc GR . . . .
H64C H 0.774734 -0.530710 -0.383380 0.068 Uiso 1 1 calc GR . . . .
C65 C 0.8604(3) -0.3807(2) -0.5464(2) 0.0354(7) Uani 1 1 d . . . . .
H65A H 0.864455 -0.368518 -0.604551 0.053 Uiso 1 1 calc GR . . . .
H65B H 0.932381 -0.397011 -0.544907 0.053 Uiso 1 1 calc GR . . . .
H65C H 0.824447 -0.328956 -0.519558 0.053 Uiso 1 1 calc GR . . . .
C66 C 0.4060(2) -0.47028(16) -0.33730(16) 0.0228(5) Uani 1 1 d . . . . .
H66A H 0.347884 -0.480392 -0.351688 0.027 Uiso 1 1 calc R . . . .
H66B H 0.434939 -0.525925 -0.310220 0.027 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
Cl1 C67 Cl2A 110.1(2) . . ?
Cl1 C67 H67A 109.6 . . ?
Cl1 C67 H67B 109.6 . . ?
Cl1 C67 H67C 108.7 . . ?
Cl1 C67 H67D 108.7 . . ?
Cl2 C67 Cl1 114.4(3) . . ?
Cl2 C67 H67C 108.7 . . ?
Cl2 C67 H67D 108.7 . . ?
Cl2A C67 H67A 109.6 . . ?
Cl2A C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
H67C C67 H67D 107.6 . . ?
Cl3 C68 Cl4 113.7(4) . . ?
Cl3 C68 H68A 109.1 . . ?
Cl3 C68 H68B 109.1 . . ?
Cl3 C68 H68C 108.8 . . ?
Cl3 C68 H68D 108.8 . . ?
Cl4 C68 H68C 108.8 . . ?
Cl4 C68 H68D 108.8 . . ?
Cl4A C68 Cl3 112.5(4) . . ?
Cl4A C68 H68A 109.1 . . ?
Cl4A C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
H68C C68 H68D 107.7 . . ?
Cl5 C69 H69A 109.1 . . ?
Cl5 C69 H69B 109.1 . . ?
Cl6 C69 Cl5 112.4(3) . . ?
Cl6 C69 H69A 109.1 . . ?
Cl6 C69 H69B 109.1 . . ?
H69A C69 H69B 107.9 . . ?
Cl7 C70 H70A 109.1 . . ?
Cl7 C70 H70B 109.1 . . ?
Cl8 C70 Cl7 112.3(2) . . ?
Cl8 C70 H70A 109.1 . . ?
Cl8 C70 H70B 109.1 . . ?
H70A C70 H70B 107.9 . . ?
C1 O1 H1 109.5 . . ?
C17 O2 H2 109.5 . . ?
C28 O3 H3 109.5 . . ?
C39 O4 H4 109.5 . . ?
C50 O5 H5 109.5 . . ?
C61 O6 H6 109.5 . . ?
O1 C1 C2 119.9(2) . . ?
O1 C1 C6 118.9(2) . . ?
C2 C1 C6 121.3(2) . . ?
C1 C2 C66 122.2(2) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C66 119.4(2) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 C2 122.5(2) . . ?
C4 C3 H3A 118.7 . . ?
C3 C4 C5 117.4(2) . . ?
C3 C4 C7 122.1(2) . . ?
C5 C4 C7 120.6(2) . . ?
C4 C5 H5A 118.9 . . ?
C4 C5 C6 122.2(2) . . ?
C6 C5 H5A 118.9 . . ?
C1 C6 C5 118.3(2) . . ?
C1 C6 C11 121.6(2) . . ?
C5 C6 C11 120.1(2) . . ?
C4 C7 C9 108.2(2) . . ?
C8 C7 C4 112.3(2) . . ?
C8 C7 C9 108.3(3) . . ?
C8 C7 C10 109.4(3) . . ?
C10 C7 C4 110.3(2) . . ?
C10 C7 C9 108.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.0 . . ?
C6 C11 H11B 109.0 . . ?
C6 C11 C12 113.1(2) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 C17 117.8(2) . . ?
C17 C12 C11 121.8(2) . . ?
C12 C13 H13 118.8 . . ?
C12 C13 C14 122.5(2) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C18 121.3(2) . . ?
C15 C14 C13 117.2(2) . . ?
C15 C14 C18 121.4(2) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.5(2) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C22 120.2(2) . . ?
C17 C16 C15 117.9(2) . . ?
C17 C16 C22 121.9(2) . . ?
O2 C17 C12 120.3(2) . . ?
O2 C17 C16 117.7(2) . . ?
C16 C17 C12 122.0(2) . . ?
C14 C18 C20 107.9(2) . . ?
C14 C18 C21 111.2(2) . . ?
C19 C18 C14 111.8(2) . . ?
C19 C18 C20 109.6(2) . . ?
C19 C18 C21 107.3(2) . . ?
C20 C18 C21 109.0(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 108.4 . . ?
C16 C22 H22B 108.4 . . ?
C16 C22 C23 115.5(2) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 C28 118.2(2) . . ?
C28 C23 C22 121.5(2) . . ?
C23 C24 H24 118.6 . . ?
C23 C24 C25 122.9(3) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 116.9(2) . . ?
C24 C25 C29 122.5(3) . . ?
C26 C25 C29 120.6(2) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.4(2) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C28 118.7(2) . . ?
C26 C27 C33 120.3(2) . . ?
C28 C27 C33 120.8(2) . . ?
O3 C28 C23 120.7(2) . . ?
O3 C28 C27 118.3(2) . . ?
C27 C28 C23 121.0(2) . . ?
C25 C29 C32 110.2(2) . . ?
C30 C29 C25 108.7(3) . . ?
C30 C29 C31 111.0(3) . . ?
C30 C29 C32 109.7(3) . . ?
C31 C29 C25 111.6(2) . . ?
C31 C29 C32 105.6(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33A 109.4 . . ?
C27 C33 H33B 109.4 . . ?
C27 C33 C34 111.2(2) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C35 C34 C33 119.2(2) . . ?
C39 C34 C33 122.6(2) . . ?
C39 C34 C35 118.1(2) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 C34 122.6(2) . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C40 123.0(2) . . ?
C37 C36 C35 116.8(2) . . ?
C37 C36 C40 120.1(2) . . ?
C36 C37 H37 118.6 . . ?
C38 C37 C36 122.7(2) . . ?
C38 C37 H37 118.6 . . ?
C37 C38 C39 118.3(2) . . ?
C37 C38 C44 120.0(2) . . ?
C39 C38 C44 121.6(2) . . ?
O4 C39 C34 119.6(2) . . ?
O4 C39 C38 119.1(2) . . ?
C34 C39 C38 121.3(2) . . ?
C36 C40 C43 108.8(2) . . ?
C41 C40 C36 112.2(2) . . ?
C41 C40 C43 108.3(2) . . ?
C42 C40 C36 109.6(2) . . ?
C42 C40 C41 108.7(3) . . ?
C42 C40 C43 109.1(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44A 108.9 . . ?
C38 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 C38 113.3(2) . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C46 C45 C44 120.4(2) . . ?
C50 C45 C44 121.6(2) . . ?
C50 C45 C46 117.9(2) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 C45 122.8(2) . . ?
C47 C46 H46 118.6 . . ?
C46 C47 C48 116.7(2) . . ?
C46 C47 C51 123.2(2) . . ?
C48 C47 C51 120.0(3) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 C47 122.7(3) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 C50 118.2(2) . . ?
C48 C49 C55 120.1(2) . . ?
C50 C49 C55 121.5(2) . . ?
O5 C50 C45 120.0(2) . . ?
O5 C50 C49 118.4(2) . . ?
C49 C50 C45 121.5(2) . . ?
C47 C51 C53A 108.4(3) . . ?
C47 C51 C54 99.1(7) . . ?
C52 C51 C47 111.5(10) . . ?
C52 C51 C53 124.8(14) . . ?
C52 C51 C54 101.8(16) . . ?
C52A C51 C47 113.4(3) . . ?
C52A C51 C53A 105.0(4) . . ?
C53 C51 C47 114.4(8) . . ?
C53 C51 C54 99.4(11) . . ?
C54A C51 C47 111.3(3) . . ?
C54A C51 C52A 110.1(4) . . ?
C54A C51 C53A 108.2(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52A H52D 109.5 . . ?
C51 C52A H52E 109.5 . . ?
C51 C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C53A H53D 109.5 . . ?
C51 C53A H53E 109.5 . . ?
C51 C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C54A H54D 109.5 . . ?
C51 C54A H54E 109.5 . . ?
C51 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C49 C55 H55A 107.7 . . ?
C49 C55 H55B 107.7 . . ?
C49 C55 C56 118.6(2) . . ?
H55A C55 H55B 107.1 . . ?
C56 C55 H55A 107.7 . . ?
C56 C55 H55B 107.7 . . ?
C57 C56 C55 119.6(2) . . ?
C61 C56 C55 122.0(2) . . ?
C61 C56 C57 118.1(2) . . ?
C56 C57 H57 118.9 . . ?
C56 C57 C58 122.3(3) . . ?
C58 C57 H57 118.9 . . ?
C57 C58 C62 120.7(3) . . ?
C59 C58 C57 117.3(2) . . ?
C59 C58 C62 122.0(2) . . ?
C58 C59 H59 118.7 . . ?
C60 C59 C58 122.6(2) . . ?
C60 C59 H59 118.7 . . ?
C59 C60 C61 118.1(3) . . ?
C59 C60 C66 120.6(2) . . ?
C61 C60 C66 121.2(2) . . ?
O6 C61 C56 120.1(2) . . ?
O6 C61 C60 118.2(2) . . ?
C56 C61 C60 121.6(2) . . ?
C58 C62 C64 110.6(3) . . ?
C63 C62 C58 109.2(2) . . ?
C63 C62 C64 108.9(3) . . ?
C63 C62 C65 109.6(3) . . ?
C65 C62 C58 111.5(2) . . ?
C65 C62 C64 106.9(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C2 C66 C60 111.3(2) . . ?
C2 C66 H66A 109.4 . . ?
C2 C66 H66B 109.4 . . ?
C60 C66 H66A 109.4 . . ?
C60 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
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
Cl1 C67 1.758(5) . ?
Cl2 C67 1.601(7) . ?
Cl2A C67 1.790(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 H67C 0.9900 . ?
C67 H67D 0.9900 . ?
Cl3 C68 1.750(3) . ?
Cl4 C68 1.760(7) . ?
Cl4A C68 1.690(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 H68C 0.9900 . ?
C68 H68D 0.9900 . ?
Cl5 C69 1.757(6) . ?
Cl6 C69 1.750(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
Cl7 C70 1.772(4) . ?
Cl8 C70 1.763(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O1 H1 0.8400 . ?
O1 C1 1.384(3) . ?
O2 H2 0.8400 . ?
O2 C17 1.382(3) . ?
O3 H3 0.8400 . ?
O3 C28 1.372(3) . ?
O4 H4 0.8400 . ?
O4 C39 1.389(3) . ?
O5 H5 0.8400 . ?
O5 C50 1.381(3) . ?
O6 H6 0.8400 . ?
O6 C61 1.379(3) . ?
C1 C2 1.396(4) . ?
C1 C6 1.397(4) . ?
C2 C3 1.395(4) . ?
C2 C66 1.519(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.393(4) . ?
C4 C5 1.396(4) . ?
C4 C7 1.540(3) . ?
C5 H5A 0.9500 . ?
C5 C6 1.400(3) . ?
C6 C11 1.526(3) . ?
C7 C8 1.524(4) . ?
C7 C9 1.555(4) . ?
C7 C10 1.534(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.526(3) . ?
C12 C13 1.393(4) . ?
C12 C17 1.401(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(4) . ?
C14 C15 1.398(4) . ?
C14 C18 1.535(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(4) . ?
C16 C17 1.393(4) . ?
C16 C22 1.516(3) . ?
C18 C19 1.532(4) . ?
C18 C20 1.540(4) . ?
C18 C21 1.542(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.523(3) . ?
C23 C24 1.392(4) . ?
C23 C28 1.403(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(4) . ?
C25 C26 1.405(4) . ?
C25 C29 1.537(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(4) . ?
C27 C28 1.398(4) . ?
C27 C33 1.519(4) . ?
C29 C30 1.519(5) . ?
C29 C31 1.528(5) . ?
C29 C32 1.552(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.521(4) . ?
C34 C35 1.402(4) . ?
C34 C39 1.389(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(4) . ?
C36 C37 1.397(4) . ?
C36 C40 1.539(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(4) . ?
C38 C39 1.403(4) . ?
C38 C44 1.524(4) . ?
C40 C41 1.535(4) . ?
C40 C42 1.534(4) . ?
C40 C43 1.542(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.519(4) . ?
C45 C46 1.398(4) . ?
C45 C50 1.397(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(4) . ?
C47 C48 1.401(4) . ?
C47 C51 1.531(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(4) . ?
C49 C50 1.392(4) . ?
C49 C55 1.514(3) . ?
C51 C52 1.38(3) . ?
C51 C52A 1.525(5) . ?
C51 C53 1.43(2) . ?
C51 C53A 1.571(5) . ?
C51 C54 1.81(2) . ?
C51 C54A 1.511(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.522(3) . ?
C56 C57 1.398(4) . ?
C56 C61 1.395(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.400(4) . ?
C58 C59 1.394(4) . ?
C58 C62 1.536(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.393(4) . ?
C60 C61 1.396(4) . ?
C60 C66 1.523(4) . ?
C62 C63 1.527(4) . ?
C62 C64 1.545(4) . ?
C62 C65 1.532(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -177.0(2) . . . . ?
O1 C1 C2 C66 4.8(4) . . . . ?
O1 C1 C6 C5 177.6(2) . . . . ?
O1 C1 C6 C11 -2.7(4) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C1 C2 C66 C60 93.3(3) . . . . ?
C1 C6 C11 C12 -96.2(3) . . . . ?
C2 C1 C6 C5 -2.2(4) . . . . ?
C2 C1 C6 C11 177.5(2) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C2 C3 C4 C7 177.4(2) . . . . ?
C3 C2 C66 C60 -84.9(3) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C3 C4 C7 C8 6.6(4) . . . . ?
C3 C4 C7 C9 -112.8(3) . . . . ?
C3 C4 C7 C10 128.8(3) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C5 C6 C11 -179.7(2) . . . . ?
C5 C4 C7 C8 -175.3(3) . . . . ?
C5 C4 C7 C9 65.3(3) . . . . ?
C5 C4 C7 C10 -53.0(4) . . . . ?
C5 C6 C11 C12 83.5(3) . . . . ?
C6 C1 C2 C3 2.8(4) . . . . ?
C6 C1 C2 C66 -175.4(2) . . . . ?
C6 C11 C12 C13 -105.3(3) . . . . ?
C6 C11 C12 C17 74.8(3) . . . . ?
C7 C4 C5 C6 -176.7(2) . . . . ?
C11 C12 C13 C14 179.1(2) . . . . ?
C11 C12 C17 O2 2.9(4) . . . . ?
C11 C12 C17 C16 -176.1(2) . . . . ?
C12 C13 C14 C15 -2.1(4) . . . . ?
C12 C13 C14 C18 -178.2(2) . . . . ?
C13 C12 C17 O2 -177.0(2) . . . . ?
C13 C12 C17 C16 4.0(4) . . . . ?
C13 C14 C15 C16 2.3(4) . . . . ?
C13 C14 C18 C19 -36.9(3) . . . . ?
C13 C14 C18 C20 83.8(3) . . . . ?
C13 C14 C18 C21 -156.7(3) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C14 C15 C16 C22 -178.9(2) . . . . ?
C15 C14 C18 C19 147.2(3) . . . . ?
C15 C14 C18 C20 -92.1(3) . . . . ?
C15 C14 C18 C21 27.4(4) . . . . ?
C15 C16 C17 O2 177.1(2) . . . . ?
C15 C16 C17 C12 -3.8(4) . . . . ?
C15 C16 C22 C23 -85.7(3) . . . . ?
C16 C22 C23 C24 98.0(3) . . . . ?
C16 C22 C23 C28 -86.3(3) . . . . ?
C17 C12 C13 C14 -0.9(4) . . . . ?
C17 C16 C22 C23 94.9(3) . . . . ?
C18 C14 C15 C16 178.4(2) . . . . ?
C22 C16 C17 O2 -3.5(4) . . . . ?
C22 C16 C17 C12 175.6(2) . . . . ?
C22 C23 C24 C25 175.4(2) . . . . ?
C22 C23 C28 O3 3.6(4) . . . . ?
C22 C23 C28 C27 -174.7(2) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C23 C24 C25 C29 -179.7(2) . . . . ?
C24 C23 C28 O3 179.3(2) . . . . ?
C24 C23 C28 C27 1.1(4) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C24 C25 C29 C30 -105.0(4) . . . . ?
C24 C25 C29 C31 17.7(4) . . . . ?
C24 C25 C29 C32 134.7(3) . . . . ?
C25 C26 C27 C28 1.5(4) . . . . ?
C25 C26 C27 C33 -173.3(2) . . . . ?
C26 C25 C29 C30 75.0(4) . . . . ?
C26 C25 C29 C31 -162.3(3) . . . . ?
C26 C25 C29 C32 -45.3(4) . . . . ?
C26 C27 C28 O3 -179.9(2) . . . . ?
C26 C27 C28 C23 -1.6(4) . . . . ?
C26 C27 C33 C34 93.8(3) . . . . ?
C27 C33 C34 C35 -81.5(3) . . . . ?
C27 C33 C34 C39 95.2(3) . . . . ?
C28 C23 C24 C25 -0.4(4) . . . . ?
C28 C27 C33 C34 -80.8(3) . . . . ?
C29 C25 C26 C27 179.2(2) . . . . ?
C33 C27 C28 O3 -5.2(4) . . . . ?
C33 C27 C28 C23 173.2(2) . . . . ?
C33 C34 C35 C36 176.5(2) . . . . ?
C33 C34 C39 O4 4.4(4) . . . . ?
C33 C34 C39 C38 -176.0(2) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C34 C35 C36 C40 -179.5(2) . . . . ?
C35 C34 C39 O4 -178.8(2) . . . . ?
C35 C34 C39 C38 0.7(4) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
C35 C36 C40 C41 0.0(4) . . . . ?
C35 C36 C40 C42 120.9(3) . . . . ?
C35 C36 C40 C43 -119.9(3) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C36 C37 C38 C44 -177.7(2) . . . . ?
C37 C36 C40 C41 -179.4(2) . . . . ?
C37 C36 C40 C42 -58.5(3) . . . . ?
C37 C36 C40 C43 60.7(3) . . . . ?
C37 C38 C39 O4 178.9(2) . . . . ?
C37 C38 C39 C34 -0.7(4) . . . . ?
C37 C38 C44 C45 84.5(3) . . . . ?
C38 C44 C45 C46 -97.8(3) . . . . ?
C38 C44 C45 C50 79.1(3) . . . . ?
C39 C34 C35 C36 -0.3(4) . . . . ?
C39 C38 C44 C45 -93.4(3) . . . . ?
C40 C36 C37 C38 179.5(2) . . . . ?
C44 C38 C39 O4 -3.2(4) . . . . ?
C44 C38 C39 C34 177.2(2) . . . . ?
C44 C45 C46 C47 176.1(2) . . . . ?
C44 C45 C50 O5 5.6(4) . . . . ?
C44 C45 C50 C49 -172.8(2) . . . . ?
C45 C46 C47 C48 -2.4(4) . . . . ?
C45 C46 C47 C51 178.8(3) . . . . ?
C46 C45 C50 O5 -177.4(2) . . . . ?
C46 C45 C50 C49 4.2(4) . . . . ?
C46 C47 C48 C49 2.6(4) . . . . ?
C46 C47 C51 C52 -40.1(15) . . . . ?
C46 C47 C51 C52A -6.2(5) . . . . ?
C46 C47 C51 C53 171.2(9) . . . . ?
C46 C47 C51 C53A -122.4(3) . . . . ?
C46 C47 C51 C54 66.5(8) . . . . ?
C46 C47 C51 C54A 118.7(4) . . . . ?
C47 C48 C49 C50 0.4(4) . . . . ?
C47 C48 C49 C55 -174.6(2) . . . . ?
C48 C47 C51 C52 141.1(15) . . . . ?
C48 C47 C51 C52A 175.0(4) . . . . ?
C48 C47 C51 C53 -7.6(10) . . . . ?
C48 C47 C51 C53A 58.8(4) . . . . ?
C48 C47 C51 C54 -112.3(8) . . . . ?
C48 C47 C51 C54A -60.1(4) . . . . ?
C48 C49 C50 O5 177.6(2) . . . . ?
C48 C49 C50 C45 -3.9(4) . . . . ?
C48 C49 C55 C56 -92.4(3) . . . . ?
C49 C55 C56 C57 96.8(3) . . . . ?
C49 C55 C56 C61 -89.9(3) . . . . ?
C50 C45 C46 C47 -0.9(4) . . . . ?
C50 C49 C55 C56 92.8(3) . . . . ?
C51 C47 C48 C49 -178.5(2) . . . . ?
C55 C49 C50 O5 -7.4(4) . . . . ?
C55 C49 C50 C45 171.0(2) . . . . ?
C55 C56 C57 C58 171.3(2) . . . . ?
C55 C56 C61 O6 7.0(4) . . . . ?
C55 C56 C61 C60 -170.6(2) . . . . ?
C56 C57 C58 C59 0.9(4) . . . . ?
C56 C57 C58 C62 -179.2(2) . . . . ?
C57 C56 C61 O6 -179.6(2) . . . . ?
C57 C56 C61 C60 2.8(4) . . . . ?
C57 C58 C59 C60 0.2(4) . . . . ?
C57 C58 C62 C63 -87.9(3) . . . . ?
C57 C58 C62 C64 152.3(3) . . . . ?
C57 C58 C62 C65 33.4(4) . . . . ?
C58 C59 C60 C61 0.3(4) . . . . ?
C58 C59 C60 C66 -175.4(2) . . . . ?
C59 C58 C62 C63 92.1(3) . . . . ?
C59 C58 C62 C64 -27.8(4) . . . . ?
C59 C58 C62 C65 -146.7(3) . . . . ?
C59 C60 C61 O6 -179.5(2) . . . . ?
C59 C60 C61 C56 -1.8(4) . . . . ?
C59 C60 C66 C2 92.7(3) . . . . ?
C61 C56 C57 C58 -2.3(4) . . . . ?
C61 C60 C66 C2 -82.7(3) . . . . ?
C62 C58 C59 C60 -179.7(2) . . . . ?
C66 C2 C3 C4 177.0(2) . . . . ?
C66 C60 C61 O6 -3.9(3) . . . . ?
C66 C60 C61 C56 173.8(2) . . . . ?
