#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:56:13 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570877.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_1570877
loop_
_publ_author_name
'Liao, Qiuyan'
'Li, Aisen'
'Huang, Arui'
'Wang, Jiaqiang'
'Chang, Kai'
'Li, Hehua'
'Yao, Pengfei'
'Zhong, Cheng'
'Xie, Peidong'
'Wang, Jinfeng'
'Li, Zhen'
'Li, Qianqian'
_publ_section_title
;
 Controllable π-π coupling of intramolecular dimer models in
 aggregated states.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4364
_journal_page_last               4373
_journal_paper_doi               10.1039/d3sc05533g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C51 H46 O, C2 H3 Cl3'
_chemical_formula_sum            'C53 H49 Cl3 O'
_chemical_formula_weight         808.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-13
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-11-15 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.663(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7443(6)
_cell_length_b                   10.4995(3)
_cell_length_c                   24.1927(8)
_cell_measurement_reflns_used    13022
_cell_measurement_temperature    302.33(10)
_cell_measurement_theta_max      75.7010
_cell_measurement_theta_min      2.5150
_cell_volume                     4455.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.33(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00 102.00   0.50    0.30    --   62.89  15.00 150.00   96
  2  ω     55.00 104.00   0.50    0.30    --   62.89  15.00  90.00   98
  3  ω     82.00 108.00   0.50    0.30    --   72.93  15.00 -60.00   52
  4  ω     66.00 120.00   0.50    0.30    --   76.75  15.00   0.00  108
  5  ω     62.00 113.00   0.50    0.30    --   72.93  15.00-120.00  102
  6  ω     62.00  87.00   0.50    0.30    --   72.93  15.00-180.00   50
  7  ω   -122.00 -72.00   0.50    0.30    --  -81.49 -15.00  90.00  100
  8  ω   -103.00 -66.00   0.50    0.30    --  -63.72 -15.00 120.00   74
  9  ω   -100.00 -72.00   0.50    0.30    --  -63.72 -15.00-120.00   56
 10  ω    -98.00 -67.00   0.50    0.30    --  -63.72 -15.00-180.00   62
 11  ω   -115.00 -69.00   0.50    0.30    --  -76.43 -15.00-150.00   92
 12  ω   -123.00 -84.00   0.50    0.30    --  -81.49 -15.00-180.00   78
 13  ω   -115.00 -66.00   0.50    0.30    --  -76.43 -15.00 -30.00   98
 14  ω   -125.00 -81.00   0.50    0.30    --  -81.49 -15.00  30.00   88
 15  ω    -95.00 -36.00   0.50    0.30    --  -76.43 125.00 -60.00  118
 16  ω   -101.00 -44.00   0.50    0.30    --  -81.49 125.00   0.00  114
 17  ω     39.00  68.00   0.50    0.30    --   72.93-125.00-180.00   58
 18  ω     67.00  93.00   0.50    0.30    --   76.75-125.00-180.00   52
 19  ω     35.00  81.00   0.50    0.30    --   76.75-125.00 120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0792509000
_diffrn_orient_matrix_UB_12      -0.0295315000
_diffrn_orient_matrix_UB_13      -0.0459095000
_diffrn_orient_matrix_UB_21      0.0377823000
_diffrn_orient_matrix_UB_22      -0.0585924000
_diffrn_orient_matrix_UB_23      -0.0412381000
_diffrn_orient_matrix_UB_31      0.0010325000
_diffrn_orient_matrix_UB_32      -0.1312673000
_diffrn_orient_matrix_UB_33      0.0287424000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28798
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_min         2.586
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7860
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1736P)²+1.7364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2708
_refine_ls_wR_factor_ref         0.2840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6149
_reflns_number_total             7860
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05533g4.cif
_cod_data_source_block           20221209-lqy-2
_cod_depositor_comments
'Adding full bibliography for 1570870--1570891.cif.'
_cod_database_code               1570877
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHOCl
_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   0.882
_shelx_estimated_absorpt_t_min   0.279
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C2
 1.54 with sigma of 0.01
 Cl3-C2 = Cl2-C4 = Cl1-C4
 1.78 with sigma of 0.01
 Cl1-C4 \\sim Cl1A-C4A
 with sigma of 0.02
 Cl2-C2 \\sim Cl2A-C2A
 with sigma of 0.04
 Cl3-C4 \\sim Cl3A-C4A
 with sigma of 0.04
 Cl3-C2 \\sim Cl3A-C2A
 with sigma of 0.02
 Cl2-C4 \\sim Cl2A-C4A
 with sigma of 0.02
 C4-C2 \\sim C4A-C2A
 with sigma of 0.02
 Cl1-Cl2 \\sim Cl1A-Cl2A
 with sigma of 0.04
 Cl1-C2 \\sim Cl1A-C2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(Cl1)
\\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl3A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(Cl2A)
\\sim Ueq, Uanis(Cl1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(C4A)=Sof(H4A)=Sof(Cl2A)=Sof(Cl1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(Cl3A)=
 1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C4)=Sof(H4)=Sof(C2)=Sof(H2A)=Sof(H2B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C4A(H4A)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C2A(H2AA,H2AB)
5.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00J(H00J), C00K(H00K), C00M(H00M), C00O(H00O),
 C00Q(H00Q), C00U(H00U), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C017(H017),
 C01A(H01G), C01B(H01H), C01C(H01I), C01D(H01J)
5.d Idealised Me refined as rotating group:
 C016(H01A,H01B,H01C), C018(H01D,H01E,H01F), C01E(H01K,H01L,H01M), C01F(H01N,
 H01O,H01P), C01G(H01Q,H01R,H01S), C01H(H01T,H01U,H01V), C01I(H01W,H01X,H01Y),
 C01J(H01Z,H,HA)
;
_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 2.538
_oxdiff_exptl_absorpt_empirical_full_min 0.353
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.63940(9) 0.61768(17) 0.31149(7) 0.0514(5) Uani 1 1 d . . . . .
C002 C 0.71632(13) 0.6195(2) 0.32061(10) 0.0428(5) Uani 1 1 d . . . . .
C003 C 0.58818(13) 0.6206(2) 0.25459(10) 0.0442(5) Uani 1 1 d . . . . .
C004 C 0.73096(12) 0.6118(2) 0.42792(9) 0.0433(5) Uani 1 1 d . . . . .
C005 C 0.76358(13) 0.6170(2) 0.37964(10) 0.0444(5) Uani 1 1 d . . . . .
C006 C 0.74429(13) 0.6245(2) 0.27455(10) 0.0442(5) Uani 1 1 d . . . . .
C007 C 0.51213(13) 0.6186(2) 0.25048(10) 0.0474(6) Uani 1 1 d . . . . .
C008 C 0.73626(13) 0.4984(2) 0.46035(10) 0.0461(5) Uani 1 1 d . . . . .
C009 C 0.60868(14) 0.6253(2) 0.20519(10) 0.0462(5) Uani 1 1 d . . . . .
C00A C 0.69593(12) 0.7199(2) 0.44131(10) 0.0450(5) Uani 1 1 d . . . . .
C00B C 0.84190(14) 0.6178(2) 0.39265(11) 0.0499(6) Uani 1 1 d . . . . .
H00B H 0.874197 0.615235 0.431945 0.060 Uiso 1 1 calc R U . . .
C00C C 0.82316(14) 0.6257(2) 0.29028(11) 0.0490(6) Uani 1 1 d . . . . .
H00C H 0.843282 0.628968 0.260245 0.059 Uiso 1 1 calc R U . . .
C00D C 0.87357(14) 0.6223(2) 0.34826(11) 0.0497(6) Uani 1 1 d . . . . .
C00E C 0.49356(13) 0.6106(2) 0.30560(11) 0.0495(6) Uani 1 1 d . . . . .
C00F C 0.66705(14) 0.7147(2) 0.48861(11) 0.0515(6) Uani 1 1 d . . . . .
C00G C 0.69203(14) 0.6279(2) 0.20983(10) 0.0517(6) Uani 1 1 d . . . . .
C00H C 0.70763(15) 0.4951(2) 0.50796(11) 0.0531(6) Uani 1 1 d . . . . .
C00I C 0.46789(14) 0.7178(3) 0.32716(12) 0.0569(6) Uani 1 1 d . . . . .
C00J C 0.67405(15) 0.6030(3) 0.52086(11) 0.0561(6) Uani 1 1 d . . . . .
H00J H 0.655710 0.600614 0.551896 0.067 Uiso 1 1 calc R U . . .
C00K C 0.45625(14) 0.6218(2) 0.19487(12) 0.0548(6) Uani 1 1 d . . . . .
H00K H 0.405344 0.620341 0.191694 0.066 Uiso 1 1 calc R U . . .
C00L C 0.50455(14) 0.4938(3) 0.33648(11) 0.0544(6) Uani 1 1 d . . . . .
C00M C 0.54988(15) 0.6280(2) 0.15015(11) 0.0518(6) Uani 1 1 d . . . . .
H00M H 0.562789 0.630690 0.116413 0.062 Uiso 1 1 calc R U . . .
C00N C 0.47361(15) 0.6270(2) 0.14335(11) 0.0552(6) Uani 1 1 d . . . . .
C00O C 0.69024(16) 0.8376(3) 0.41102(12) 0.0604(7) Uani 1 1 d . . . . .
H00O H 0.709433 0.844246 0.380542 0.073 Uiso 1 1 calc R U . . .
C00Q C 0.76851(18) 0.3845(3) 0.44779(13) 0.0638(7) Uani 1 1 d . . . . .
H00Q H 0.787096 0.383940 0.416868 0.077 Uiso 1 1 calc R U . . .
C00S C 0.48707(15) 0.4845(3) 0.38937(12) 0.0637(7) Uani 1 1 d . . . . .
C00T C 0.44997(16) 0.7061(3) 0.38056(14) 0.0683(8) Uani 1 1 d . . . . .
C00U C 0.53171(18) 0.3828(3) 0.31733(15) 0.0691(8) Uani 1 1 d . . . . .
H00U H 0.542546 0.386171 0.282695 0.083 Uiso 1 1 calc R U . . .
C00V C 0.95986(15) 0.6258(3) 0.36184(13) 0.0634(7) Uani 1 1 d . . . . .
C00W C 0.40991(17) 0.6359(3) 0.08235(12) 0.0688(8) Uani 1 1 d . . . . .
C00X C 0.46002(18) 0.5902(4) 0.40969(13) 0.0733(8) Uani 1 1 d . . . . .
H00X H 0.448227 0.583391 0.443831 0.088 Uiso 1 1 calc R U . . .
C00Y C 0.7155(2) 0.3797(3) 0.54099(14) 0.0709(8) Uani 1 1 d . . . . .
H00Y H 0.698588 0.377260 0.572758 0.085 Uiso 1 1 calc R U . . .
C00Z C 0.63292(18) 0.8261(3) 0.50238(14) 0.0681(8) Uani 1 1 d . . . . .
H00Z H 0.613581 0.823244 0.532860 0.082 Uiso 1 1 calc R U . . .
C010 C 0.45995(19) 0.8392(3) 0.29986(16) 0.0747(8) Uani 1 1 d . . . . .
H010 H 0.471757 0.849089 0.265861 0.090 Uiso 1 1 calc R U . . .
C011 C 0.4985(2) 0.3646(4) 0.41944(15) 0.0848(10) Uani 1 1 d . . . . .
H011 H 0.487277 0.357322 0.453818 0.102 Uiso 1 1 calc R U . . .
C012 C 0.6571(2) 0.9405(3) 0.42606(15) 0.0774(9) Uani 1 1 d . . . . .
H012 H 0.653519 1.016243 0.405357 0.093 Uiso 1 1 calc R U . . .
C013 C 0.7730(2) 0.2770(3) 0.47941(16) 0.0816(10) Uani 1 1 d . . . . .
H013 H 0.793499 0.203584 0.469467 0.098 Uiso 1 1 calc R U . . .
C014 C 0.6282(2) 0.9349(3) 0.47212(16) 0.0800(9) Uani 1 1 d . . . . .
H014 H 0.605844 1.006485 0.481722 0.096 Uiso 1 1 calc R U . . .
C015 C 0.7469(2) 0.2747(3) 0.52730(16) 0.0842(10) Uani 1 1 d . . . . .
H015 H 0.751314 0.200784 0.549421 0.101 Uiso 1 1 calc R U . . .
C016 C 0.70847(19) 0.5114(4) 0.17793(15) 0.0905(12) Uani 1 1 d . . . . .
H01A H 0.677917 0.515622 0.136702 0.136 Uiso 1 1 calc R U . . .
H01B H 0.696315 0.435114 0.194649 0.136 Uiso 1 1 calc R U . . .
H01C H 0.761459 0.510474 0.182476 0.136 Uiso 1 1 calc R U . . .
C017 C 0.4232(2) 0.8163(4) 0.4017(2) 0.0938(12) Uani 1 1 d . . . . .
H017 H 0.410321 0.809810 0.435350 0.113 Uiso 1 1 calc R U . . .
C018 C 0.7064(2) 0.7516(4) 0.18147(15) 0.0920(12) Uani 1 1 d . . . . .
H01D H 0.758747 0.754599 0.184164 0.138 Uiso 1 1 calc R U . . .
H01E H 0.695715 0.823435 0.201837 0.138 Uiso 1 1 calc R U . . .
H01F H 0.673841 0.754112 0.140699 0.138 Uiso 1 1 calc R U . . .
C01A C 0.5425(3) 0.2715(4) 0.34765(18) 0.0944(11) Uani 1 1 d . . . . .
H01G H 0.561638 0.201025 0.334189 0.113 Uiso 1 1 calc R U . . .
C01B C 0.4161(3) 0.9273(5) 0.3746(2) 0.1054(14) Uani 1 1 d . . . . .
H01H H 0.398444 0.997415 0.389490 0.126 Uiso 1 1 calc R U . . .
C01C C 0.4353(2) 0.9409(4) 0.3227(2) 0.0987(12) Uani 1 1 d . . . . .
H01I H 0.430921 1.020072 0.304570 0.118 Uiso 1 1 calc R U . . .
C01D C 0.5249(3) 0.2626(4) 0.39937(19) 0.1012(13) Uani 1 1 d . . . . .
H01J H 0.531587 0.185785 0.419716 0.121 Uiso 1 1 calc R U . . .
C01E C 1.0050(2) 0.5948(6) 0.42585(17) 0.1155(17) Uani 1 1 d . . . . .
H01K H 0.997142 0.660415 0.450753 0.173 Uiso 1 1 calc R U . . .
H01L H 1.058197 0.589666 0.431432 0.173 Uiso 1 1 calc R U . . .
H01M H 0.988143 0.514624 0.435923 0.173 Uiso 1 1 calc R U . . .
C01F C 0.9821(2) 0.5286(5) 0.3242(2) 0.1159(16) Uani 1 1 d . . . . .
H01N H 0.969540 0.444619 0.333604 0.174 Uiso 1 1 calc R U . . .
H01O H 1.035979 0.533740 0.332195 0.174 Uiso 1 1 calc R U . . .
H01P H 0.954946 0.545937 0.283208 0.174 Uiso 1 1 calc R U . . .
C01G C 0.3468(3) 0.5454(6) 0.07773(19) 0.146(2) Uani 1 1 d . . . . .
H01Q H 0.325263 0.565651 0.107260 0.219 Uiso 1 1 calc R U . . .
H01R H 0.366320 0.459976 0.083704 0.219 Uiso 1 1 calc R U . . .
H01S H 0.308066 0.552173 0.039239 0.219 Uiso 1 1 calc R U . . .
C01H C 0.3773(3) 0.7682(5) 0.0757(2) 0.145(2) Uani 1 1 d . . . . .
H01T H 0.332618 0.772598 0.040702 0.217 Uiso 1 1 calc R U . . .
H01U H 0.414540 0.828009 0.072773 0.217 Uiso 1 1 calc R U . . .
H01V H 0.363971 0.788551 0.109560 0.217 Uiso 1 1 calc R U . . .
C01I C 0.4408(3) 0.6166(10) 0.03352(18) 0.211(4) Uani 1 1 d . . . . .
H01W H 0.458672 0.530572 0.034604 0.317 Uiso 1 1 calc R U . . .
H01X H 0.482289 0.674464 0.038605 0.317 Uiso 1 1 calc R U . . .
H01Y H 0.401249 0.632274 -0.003852 0.317 Uiso 1 1 calc R U . . .
C01J C 0.9812(2) 0.7567(5) 0.3468(3) 0.152(3) Uani 1 1 d . . . . .
H01Z H 0.947847 0.780262 0.307975 0.229 Uiso 1 1 calc R U . . .
H H 1.032941 0.755580 0.347935 0.229 Uiso 1 1 calc R U . . .
HA H 0.976533 0.817303 0.375047 0.229 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2849(4) 0.1982(4) 0.3215(3) 0.233(3) Uani 0.634(7) 1 d D U P A 1
Cl2 Cl 0.2442(3) 0.4544(4) 0.31436(16) 0.273(4) Uani 0.634(7) 1 d D U P A 1
Cl3 Cl 0.3280(3) 0.2678(8) 0.1975(2) 0.229(3) Uani 0.634(7) 1 d D U P A 1
C4 C 0.2517(7) 0.3223(8) 0.2692(4) 0.163(4) Uani 0.634(7) 1 d D U P A 1
H4 H 0.206305 0.303540 0.234569 0.195 Uiso 0.634(7) 1 calc R U P A 1
C2 C 0.3228(10) 0.356(2) 0.2571(8) 0.265(9) Uani 0.634(7) 1 d D U P A 1
H2A H 0.367217 0.338464 0.291912 0.318 Uiso 0.634(7) 1 calc R U P A 1
H2B H 0.322551 0.446198 0.248381 0.318 Uiso 0.634(7) 1 calc R U P A 1
C4A C 0.264(2) 0.401(4) 0.2382(14) 0.46(4) Uani 0.366(7) 1 d D U P A 2
H4A H 0.211131 0.371226 0.221624 0.549 Uiso 0.366(7) 1 calc R U P A 2
Cl2A Cl 0.3167(8) 0.3737(14) 0.1923(5) 0.255(6) Uani 0.366(7) 1 d D U P A 2
Cl1A Cl 0.273(3) 0.564(4) 0.2625(18) 0.85(3) Uani 0.366(7) 1 d D U P A 2
C2A C 0.3125(16) 0.326(3) 0.2906(12) 0.227(13) Uani 0.366(7) 1 d D U P A 2
H2AA H 0.352440 0.380079 0.316450 0.272 Uiso 0.366(7) 1 calc R U P A 2
H2AB H 0.336184 0.255682 0.277767 0.272 Uiso 0.366(7) 1 calc R U P A 2
Cl3A Cl 0.2554(7) 0.2693(17) 0.3282(4) 0.291(7) Uani 0.366(7) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
C003 O001 C002 118.80(17) . . ?
O001 C002 C005 114.54(19) . . ?
O001 C002 C006 122.7(2) . . ?
C006 C002 C005 122.7(2) . . ?
O001 C003 C007 114.0(2) . . ?
O001 C003 C009 124.0(2) . . ?
C009 C003 C007 122.0(2) . . ?
C008 C004 C005 119.8(2) . . ?
C00A C004 C005 120.2(2) . . ?
C00A C004 C008 120.0(2) . . ?
C002 C005 C004 120.9(2) . . ?
C00B C005 C002 118.2(2) . . ?
C00B C005 C004 120.9(2) . . ?
C002 C006 C00C 116.5(2) . . ?
C002 C006 C00G 122.4(2) . . ?
C00C C006 C00G 121.1(2) . . ?
C003 C007 C00E 119.4(2) . . ?
C00K C007 C003 118.2(2) . . ?
C00K C007 C00E 122.3(2) . . ?
C004 C008 C00H 119.7(2) . . ?
C004 C008 C00Q 122.9(2) . . ?
C00Q C008 C00H 117.4(2) . . ?
C003 C009 C00G 121.9(2) . . ?
C003 C009 C00M 117.3(2) . . ?
C00M C009 C00G 120.8(2) . . ?
C004 C00A C00F 119.6(2) . . ?
C004 C00A C00O 122.6(2) . . ?
C00O C00A C00F 117.7(2) . . ?
C005 C00B C00D 121.8(2) . . ?
C00D C00C C006 123.7(2) . . ?
C00B C00D C00V 122.5(2) . . ?
C00C C00D C00B 117.0(2) . . ?
C00C C00D C00V 120.4(2) . . ?
C00I C00E C007 120.5(2) . . ?
C00I C00E C00L 120.5(2) . . ?
C00L C00E C007 119.0(2) . . ?
C00J C00F C00A 119.6(2) . . ?
C00J C00F C00Z 121.5(2) . . ?
C00Z C00F C00A 118.9(2) . . ?
C006 C00G C009 110.16(19) . . ?
C006 C00G C016 109.1(2) . . ?
C006 C00G C018 109.1(2) . . ?
C009 C00G C016 109.3(2) . . ?
C009 C00G C018 108.6(2) . . ?
C016 C00G C018 110.6(3) . . ?
C00J C00H C008 119.4(2) . . ?
C00J C00H C00Y 122.2(2) . . ?
C00Y C00H C008 118.4(2) . . ?
C00E C00I C00T 118.9(3) . . ?
C00E C00I C010 122.9(3) . . ?
C010 C00I C00T 118.1(3) . . ?
C00H C00J C00F 121.7(2) . . ?
C007 C00K C00N 122.3(2) . . ?
C00E C00L C00S 119.7(2) . . ?
C00E C00L C00U 123.0(2) . . ?
C00U C00L C00S 117.3(3) . . ?
C00N C00M C009 123.3(2) . . ?
C00K C00N C00W 120.8(2) . . ?
C00M C00N C00K 116.9(2) . . ?
C00M C00N C00W 122.3(2) . . ?
C012 C00O C00A 120.8(3) . . ?
C013 C00Q C008 121.9(3) . . ?
C00X C00S C00L 119.4(3) . . ?
C00X C00S C011 122.2(3) . . ?
C011 C00S C00L 118.3(3) . . ?
C00X C00T C00I 119.7(3) . . ?
C00X C00T C017 122.2(3) . . ?
C017 C00T C00I 118.2(3) . . ?
C01A C00U C00L 122.4(3) . . ?
C01E C00V C00D 112.3(3) . . ?
C01E C00V C01F 107.1(3) . . ?
C01F C00V C00D 110.3(3) . . ?
C01J C00V C00D 108.7(3) . . ?
C01J C00V C01E 110.0(4) . . ?
C01J C00V C01F 108.3(4) . . ?
C01G C00W C00N 111.1(3) . . ?
C01G C00W C01H 107.4(4) . . ?
C01G C00W C01I 111.8(5) . . ?
C01H C00W C00N 107.8(3) . . ?
C01I C00W C00N 111.2(3) . . ?
C01I C00W C01H 107.3(5) . . ?
C00S C00X C00T 121.7(3) . . ?
C015 C00Y C00H 121.7(3) . . ?
C014 C00Z C00F 121.2(3) . . ?
C01C C010 C00I 120.8(3) . . ?
C01D C011 C00S 121.8(3) . . ?
C00O C012 C014 121.4(3) . . ?
C00Q C013 C015 120.7(3) . . ?
C00Z C014 C012 120.0(3) . . ?
C00Y C015 C013 119.9(3) . . ?
C01B C017 C00T 121.7(4) . . ?
C00U C01A C01D 120.1(4) . . ?
C017 C01B C01C 120.7(3) . . ?
C010 C01C C01B 120.4(4) . . ?
C011 C01D C01A 120.1(3) . . ?
Cl1 C4 Cl2 102.5(5) . . ?
C2 C4 Cl1 101.5(12) . . ?
C2 C4 Cl2 101.6(7) . . ?
C4 C2 Cl3 110.3(9) . . ?
Cl2A C4A Cl1A 111(2) . . ?
C2A C4A Cl2A 98.1(17) . . ?
C2A C4A Cl1A 105(2) . . ?
C4A C2A Cl3A 108.8(19) . . ?
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
O001 C002 1.380(3) . ?
O001 C003 1.373(3) . ?
C002 C005 1.390(3) . ?
C002 C006 1.390(3) . ?
C003 C007 1.394(3) . ?
C003 C009 1.379(3) . ?
C004 C005 1.498(3) . ?
C004 C008 1.410(3) . ?
C004 C00A 1.405(3) . ?
C005 C00B 1.389(3) . ?
C006 C00C 1.391(3) . ?
C006 C00G 1.526(3) . ?
C007 C00E 1.494(3) . ?
C007 C00K 1.383(3) . ?
C008 C00H 1.432(3) . ?
C008 C00Q 1.421(4) . ?
C009 C00G 1.527(3) . ?
C009 C00M 1.397(3) . ?
C00A C00F 1.429(3) . ?
C00A C00O 1.422(4) . ?
C00B C00D 1.399(3) . ?
C00C C00D 1.388(3) . ?
C00D C00V 1.533(3) . ?
C00E C00I 1.396(4) . ?
C00E C00L 1.413(4) . ?
C00F C00J 1.389(4) . ?
C00F C00Z 1.427(4) . ?
C00G C016 1.535(4) . ?
C00G C018 1.537(4) . ?
C00H C00J 1.384(4) . ?
C00H C00Y 1.430(4) . ?
C00I C00T 1.450(4) . ?
C00I C010 1.418(4) . ?
C00K C00N 1.396(4) . ?
C00L C00S 1.432(4) . ?
C00L C00U 1.414(4) . ?
C00M C00N 1.380(4) . ?
C00N C00W 1.539(3) . ?
C00O C012 1.358(4) . ?
C00Q C013 1.349(4) . ?
C00S C00X 1.381(5) . ?
C00S C011 1.431(5) . ?
C00T C00X 1.386(5) . ?
C00T C017 1.426(5) . ?
C00U C01A 1.356(5) . ?
C00V C01E 1.515(5) . ?
C00V C01F 1.521(5) . ?
C00V C01J 1.511(5) . ?
C00W C01G 1.491(5) . ?
C00W C01H 1.503(6) . ?
C00W C01I 1.502(6) . ?
C00Y C015 1.344(4) . ?
C00Z C014 1.343(5) . ?
C010 C01C 1.357(5) . ?
C011 C01D 1.341(6) . ?
C012 C014 1.401(5) . ?
C013 C015 1.408(5) . ?
C017 C01B 1.320(6) . ?
C01A C01D 1.406(6) . ?
C01B C01C 1.430(6) . ?
Cl1 C4 1.770(8) . ?
Cl2 C4 1.802(8) . ?
Cl3 C2 1.745(9) . ?
C4 C2 1.504(9) . ?
C4A Cl2A 1.75(2) . ?
C4A Cl1A 1.80(2) . ?
C4A C2A 1.50(2) . ?
C2A Cl3A 1.738(18) . ?
