#------------------------------------------------------------------------------
#$Date: 2019-11-24 08:45:17 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237352 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/45/1554568.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_1554568
loop_
_publ_author_name
'Liu, Hongxin'
'Tan, Haibo'
'Wang, Wenxuan'
'Zhang, Wenge'
'Chen, Yuchan'
'Li, Saini'
'Liu, Zhaoming'
'Li, Haohua'
'Zhang, Weimin'
_publ_section_title
;
 Cytorhizophins A and B, benzophenone-hemiterpene adducts from the
 endophytic fungus Cytospora rhizophorae
;
_journal_issue                   5
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              591
_journal_paper_doi               10.1039/C8QO01306C
_journal_volume                  6
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C H Cl3, C17 H16 O5'
_chemical_formula_sum            'C18 H17 Cl3 O5'
_chemical_formula_weight         419.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_Hall           'P 2y'
_space_group_name_H-M_alt        'P 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-05-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-11-20 deposited with the CCDC.
2019-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.204(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8718(6)
_cell_length_b                   9.6965(5)
_cell_length_c                   13.8978(7)
_cell_measurement_reflns_used    4160
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      73.1720
_cell_measurement_theta_min      5.5210
_cell_volume                     1867.98(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.41b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.41b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.41b (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Pilatus3R 200K-A'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  12.00   0.30    4.00    --    0.00 -82.00-150.00  140
  2  ω     -4.00  88.10   0.30    4.00    --    0.00  38.00 -30.00  307
  3  ω    -23.00  14.80   0.30    4.00    --    0.00 -77.00 150.00  126
  4  ω     78.00 153.90   0.30   35.00    --   94.60  15.00-150.00  253
  5  ω     15.00  96.00   0.30   35.00    --   94.60 -15.00 -90.00  270
  6  ω     87.00 181.20   0.30   35.00    --   94.60  30.00-120.00  314
  7  ω    109.00 183.10   0.30   35.00    --   94.60  30.00 -90.00  247
  8  ω     54.00  79.80   0.30   35.00    --   94.60 -30.00 120.00   86
  9  ω      5.00  33.50   0.30   35.00    --   94.60 -30.00 120.00   95
 10  ω    132.00 183.00   0.30   35.00    --   94.60  82.00 150.00  170
 11  ω     30.00 110.10   0.30   35.00    --   94.60 -30.00  60.00  267
 12  ω     35.00 110.90   0.30   35.00    --   94.60 -61.00 -90.00  253
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0555952000
_diffrn_orient_matrix_UB_12      -0.0785959000
_diffrn_orient_matrix_UB_13      0.0765932000
_diffrn_orient_matrix_UB_21      -0.0951060000
_diffrn_orient_matrix_UB_22      0.0649290000
_diffrn_orient_matrix_UB_23      -0.0389158000
_diffrn_orient_matrix_UB_31      -0.0147086000
_diffrn_orient_matrix_UB_32      -0.1218661000
_diffrn_orient_matrix_UB_33      -0.0701746000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8789
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         4.419
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.41b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.007(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8789
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0821
_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)+(0.1414P)²+2.3141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2154
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    0.839
_reflns_Friedel_fraction_max     0.839
_reflns_number_gt                7817
_reflns_number_total             8789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qo01306c2.cif
_cod_data_source_block           lihongxin_a761-37_collect_mmmt2_twin1_hklf4
_cod_database_code               1554568
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.800
_shelx_estimated_absorpt_t_min   0.454
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.650(2)
 0.350(2)
2. 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, All O(H) groups
3. Others
 Fixed Sof: C01H(0.5) H01L(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5)
4.a Ternary CH refined with riding coordinates:
 C01H(H01L), C5(H5), C6(H6), C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C00P(H00J,H00K), C01F(H01E,H01F)
4.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00T(H00T), C00W(H00W), C00X(H00X), C012(H012), C013(H013),
 C017(H017), C01B(H01D), C01E(H01K), C01G(H01G)
4.d Idealised Me refined as rotating group:
 C00R(H00L,H00M,H00N), C00Y(H00A,H00C,H00D), C016(H01H,H01I,H01J), C018(H01A,
 H01B,H01C)
4.e Idealised tetrahedral OH refined as rotating group:
 O00B(H00B), O00C(H00F), O00E(H00E), O00G(H00G), O00H(H00H), O00I(H00I)
;
_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 1.651
_oxdiff_exptl_absorpt_empirical_full_min 0.586
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
_twin_special_details
;
Component 2 rotated by 87.9337° 
 around [-0.00 -1.00 0.00] (reciprocal) or [0.00 -1.00 0.00] (direct)
;
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
Cl01 Cl 1.0000 0.4705(4) 0.0000 0.0367(8) Uani 1 2 d S T P
Cl02 Cl 0.39895(19) 0.1526(3) -0.03029(18) 0.0401(6) Uani 1 1 d . . .
Cl03 Cl 0.9597(2) 0.1499(4) 0.59476(19) 0.0435(7) Uani 1 1 d . . .
Cl04 Cl 0.9115(2) 0.2118(4) -0.0578(2) 0.0511(8) Uani 1 1 d . . .
Cl05 Cl 0.5000 0.4108(6) 0.0000 0.0675(15) Uani 1 2 d S T P
Cl06 Cl 1.0000 0.4048(6) 0.5000 0.084(2) Uani 1 2 d S T P
Cl07 Cl 0.5000 0.5158(7) 0.5000 0.0884(19) Uani 1 2 d S T P
Cl08 Cl 0.4322(5) 0.7687(6) 0.5757(4) 0.106(2) Uani 1 1 d . . .
O009 O 0.8827(5) 0.3535(8) 0.2675(5) 0.0248(14) Uani 1 1 d . . .
O00A O 0.2866(5) 0.3640(8) 0.1318(4) 0.0246(15) Uani 1 1 d . . .
O00B O 0.7662(5) 0.4146(8) 0.0619(5) 0.0303(16) Uani 1 1 d . . .
H00B H 0.7595 0.4258 0.0036 0.046 Uiso 1 1 calc GR . .
O00C O 0.3093(5) 0.1183(8) 0.1937(5) 0.0276(16) Uani 1 1 d . . .
H00F H 0.3070 0.1809 0.1540 0.041 Uiso 1 1 calc GR . .
O00D O 0.7888(5) 0.5545(8) 0.4066(5) 0.0270(15) Uani 1 1 d . . .
O00E O 0.8174(5) 0.1102(8) 0.2904(5) 0.0300(16) Uani 1 1 d . . .
H00E H 0.8580 0.1708 0.2850 0.045 Uiso 1 1 calc GR . .
O00F O 0.4180(5) 0.5718(8) 0.2319(5) 0.0291(16) Uani 1 1 d . . .
O00G O 0.0753(5) 0.4175(8) 0.2457(5) 0.0300(16) Uani 1 1 d . . .
H00G H 0.0171 0.4277 0.2517 0.045 Uiso 1 1 calc GR . .
O00H O 0.2567(6) 0.4932(8) 0.4075(5) 0.0323(17) Uani 1 1 d . . .
H00H H 0.2462 0.5067 0.4643 0.048 Uiso 1 1 calc GR . .
O00I O 0.6079(5) 0.4978(8) 0.2507(5) 0.0300(17) Uani 1 1 d . . .
H00I H 0.5504 0.5155 0.2420 0.045 Uiso 1 1 calc GR . .
C00J C 0.7158(6) 0.3090(11) 0.2660(6) 0.021(2) Uani 1 1 d . . .
C00K C 0.8030(6) 0.6604(11) 0.2565(6) 0.0200(18) Uani 1 1 d . . .
C00L C 0.8116(6) 0.6575(11) 0.3627(6) 0.0220(18) Uani 1 1 d . . .
C00M C 0.2641(7) 0.6664(11) 0.2061(6) 0.0219(19) Uani 1 1 d . . .
C00N C 0.7917(6) 0.5366(11) 0.2058(6) 0.0187(19) Uani 1 1 d . . .
C00O C 0.0657(6) 0.6645(11) 0.2267(6) 0.0217(19) Uani 1 1 d . . .
H00O H -0.0008 0.6633 0.2333 0.026 Uiso 1 1 calc R . .
C00P C 0.4186(7) 0.7853(12) 0.1487(8) 0.032(2) Uani 1 1 d . . .
H00J H 0.3894 0.7947 0.0845 0.038 Uiso 1 1 calc R . .
H00K H 0.4051 0.8693 0.1836 0.038 Uiso 1 1 calc R . .
C00Q C 0.3705(6) 0.6668(11) 0.1982(6) 0.023(2) Uani 1 1 d . . .
C00R C 0.5259(8) 0.7736(14) 0.1401(8) 0.037(3) Uani 1 1 d . . .
H00L H 0.5488 0.8503 0.1038 0.055 Uiso 1 1 calc GR . .
H00M H 0.5408 0.6892 0.1078 0.055 Uiso 1 1 calc GR . .
H00N H 0.5566 0.7739 0.2032 0.055 Uiso 1 1 calc GR . .
C00S C 0.2796(6) 0.3127(11) 0.2971(6) 0.0207(19) Uani 1 1 d . . .
C00T C 0.7835(6) 0.6628(11) 0.0555(6) 0.0227(19) Uani 1 1 d . . .
H00T H 0.7782 0.6621 -0.0114 0.027 Uiso 1 1 calc R . .
C00U C 0.6192(6) 0.3621(11) 0.2634(7) 0.022(2) Uani 1 1 d . . .
C00V C 0.7968(7) 0.7887(12) 0.1046(7) 0.025(2) Uani 1 1 d . . .
C00W C 0.5423(7) 0.2745(12) 0.2750(7) 0.030(2) Uani 1 1 d . . .
H00W H 0.4796 0.3087 0.2737 0.036 Uiso 1 1 calc R . .
C00X C 0.2852(7) 0.2701(12) 0.4699(7) 0.029(2) Uani 1 1 d . . .
H00X H 0.2824 0.3023 0.5327 0.035 Uiso 1 1 calc R . .
C00Y C 0.8044(8) 0.9209(12) 0.0514(7) 0.032(2) Uani 1 1 d . . .
H00A H 0.8637 0.9224 0.0180 0.047 Uiso 1 1 calc GR . .
H00C H 0.8035 0.9964 0.0960 0.047 Uiso 1 1 calc GR . .
H00D H 0.7510 0.9292 0.0058 0.047 Uiso 1 1 calc GR . .
C00Z C 0.2162(6) 0.5419(11) 0.2206(6) 0.0206(19) Uani 1 1 d . . .
C010 C 0.1167(6) 0.5416(11) 0.2307(6) 0.021(2) Uani 1 1 d . . .
C011 C 0.7993(6) 0.3971(10) 0.2523(6) 0.0176(19) Uani 1 1 d . . .
C012 C 0.3092(7) 0.0808(12) 0.3607(7) 0.028(2) Uani 1 1 d . . .
H012 H 0.3206 -0.0125 0.3506 0.034 Uiso 1 1 calc R . .
C013 C 0.2117(7) 0.7892(11) 0.2030(6) 0.023(2) Uani 1 1 d . . .
H013 H 0.2437 0.8723 0.1941 0.028 Uiso 1 1 calc R . .
C014 C 0.2725(7) 0.3596(11) 0.3935(7) 0.025(2) Uani 1 1 d . . .
C015 C 0.1121(7) 0.7893(12) 0.2132(7) 0.024(2) Uani 1 1 d . . .
C016 C 0.0560(7) 0.9221(12) 0.2077(8) 0.030(2) Uani 1 1 d . . .
H01H H 0.0200 0.9266 0.1474 0.044 Uiso 1 1 calc GR . .
H01I H 0.0997 0.9987 0.2127 0.044 Uiso 1 1 calc GR . .
H01J H 0.0123 0.9257 0.2596 0.044 Uiso 1 1 calc GR . .
C017 C 0.6501(7) 0.0812(12) 0.2913(7) 0.029(2) Uani 1 1 d . . .
H017 H 0.6591 -0.0133 0.2987 0.035 Uiso 1 1 calc R . .
C018 C 0.8544(10) 0.7708(13) 0.5251(7) 0.041(3) Uani 1 1 d . . .
H01A H 0.8936 0.6922 0.5420 0.061 Uiso 1 1 calc GR . .
H01B H 0.7911 0.7585 0.5494 0.061 Uiso 1 1 calc GR . .
H01C H 0.8831 0.8524 0.5528 0.061 Uiso 1 1 calc GR . .
C019 C 0.7782(6) 0.5396(12) 0.1060(7) 0.024(2) Uani 1 1 d . . .
C01A C 0.2655(6) 0.4039(11) 0.2131(6) 0.021(2) Uani 1 1 d . . .
C01B C 0.8061(7) 0.7856(11) 0.2053(6) 0.021(2) Uani 1 1 d . . .
H01D H 0.8146 0.8678 0.2390 0.025 Uiso 1 1 calc R . .
C01C C 0.7287(7) 0.1661(12) 0.2831(6) 0.025(2) Uani 1 1 d . . .
C01D C 0.2990(6) 0.1710(12) 0.2827(6) 0.024(2) Uani 1 1 d . . .
C01E C 0.3022(8) 0.1314(12) 0.4525(7) 0.032(2) Uani 1 1 d . . .
H01K H 0.3090 0.0712 0.5044 0.038 Uiso 1 1 calc R . .
C01F C 0.8469(8) 0.7854(11) 0.4162(7) 0.030(2) Uani 1 1 d . . .
H01E H 0.8034 0.8610 0.4001 0.036 Uiso 1 1 calc R . .
H01F H 0.9099 0.8097 0.3935 0.036 Uiso 1 1 calc R . .
C01G C 0.5594(7) 0.1342(12) 0.2888(7) 0.031(2) Uani 1 1 d . . .
H01G H 0.5074 0.0753 0.2964 0.037 Uiso 1 1 calc R . .
C01H C 0.9675(13) 0.243(2) 0.4860(15) 0.029(5) Uani 0.5 1 d . . .
H01L H 0.9023 0.2445 0.4564 0.035 Uiso 0.5 1 calc R . .
C5 C 0.5354(18) 0.673(3) 0.5311(17) 0.047(6) Uani 0.5 1 d . . .
H5 H 0.5890 0.6698 0.5792 0.056 Uiso 0.5 1 calc R . .
C6 C 1.0157(17) 0.296(2) -0.0307(16) 0.033(5) Uani 0.5 1 d . . .
H6 H 1.0524 0.2957 -0.0896 0.040 Uiso 0.5 1 calc R . .
C7 C 0.4868(15) 0.245(3) 0.0323(15) 0.033(5) Uani 0.5 1 d . . .
H7 H 0.4682 0.2456 0.0997 0.039 Uiso 0.5 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
C6 Cl01 C6 32.1(13) . 2_755
C7 Cl02 C7 32.1(12) . 2_655
C01H Cl03 C01H 31.6(12) . 2_756
C6 Cl04 C6 32.7(13) . 2_755
C7 Cl05 C7 33.9(14) 2_655 .
C01H Cl06 C01H 34.3(14) . 2_756
C5 Cl07 C5 45.8(18) . 2_656
C5 Cl08 C5 41.1(15) 2_656 .
C00U C00J C011 122.2(9) . .
C01C C00J C00U 117.8(9) . .
C01C C00J C011 120.0(8) . .
C00N C00K C00L 119.4(9) . .
C00N C00K C01B 119.4(8) . .
C01B C00K C00L 121.2(9) . .
O00D C00L C00K 120.2(9) . .
O00D C00L C01F 120.6(8) . .
C00K C00L C01F 119.1(8) . .
C00Z C00M C00Q 119.5(9) . .
C013 C00M C00Q 120.9(9) . .
C013 C00M C00Z 119.5(8) . .
C00K C00N C011 123.6(8) . .
C019 C00N C00K 119.5(9) . .
C019 C00N C011 116.9(8) . .
C010 C00O C015 121.1(8) . .
C00R C00P C00Q 115.9(9) . .
O00F C00Q C00M 119.7(9) . .
O00F C00Q C00P 120.6(8) . .
C00M C00Q C00P 119.7(8) . .
C014 C00S C01A 122.9(9) . .
C01D C00S C014 117.6(9) . .
C01D C00S C01A 119.4(8) . .
C019 C00T C00V 120.6(8) . .
O00I C00U C00J 117.5(8) . .
O00I C00U C00W 122.4(9) . .
C00W C00U C00J 120.2(10) . .
C00T C00V C00Y 121.1(8) . .
C01B C00V C00T 118.1(9) . .
C01B C00V C00Y 120.7(9) . .
C00U C00W C01G 119.3(10) . .
C014 C00X C01E 119.6(9) . .
C00M C00Z C01A 122.5(8) . .
C010 C00Z C00M 119.7(9) . .
C010 C00Z C01A 117.3(9) . .
O00G C010 C00O 123.5(8) . .
O00G C010 C00Z 116.5(9) . .
C00O C010 C00Z 120.0(9) . .
O009 C011 C00J 121.2(9) . .
O009 C011 C00N 115.4(8) . .
C00J C011 C00N 122.8(8) . .
C01E C012 C01D 119.2(11) . .
C015 C013 C00M 121.0(9) . .
O00H C014 C00S 117.8(9) . .
O00H C014 C00X 121.3(9) . .
C00X C014 C00S 120.9(10) . .
C00O C015 C013 118.7(9) . .
C00O C015 C016 120.7(8) . .
C013 C015 C016 120.6(9) . .
C01G C017 C01C 120.5(11) . .
O00B C019 C00N 116.0(9) . .
O00B C019 C00T 123.0(8) . .
C00T C019 C00N 120.9(9) . .
O00A C01A C00S 120.5(10) . .
O00A C01A C00Z 117.6(8) . .
C00S C01A C00Z 121.7(8) . .
C00V C01B C00K 121.3(9) . .
O00E C01C C00J 121.1(9) . .
O00E C01C C017 118.6(11) . .
C017 C01C C00J 120.3(9) . .
O00C C01D C00S 121.5(9) . .
O00C C01D C012 117.6(10) . .
C012 C01D C00S 120.9(9) . .
C012 C01E C00X 121.8(10) . .
C00L C01F C018 114.9(9) . .
C017 C01G C00W 121.7(10) . .
Cl03 C01H Cl03 109.6(12) . 2_756
Cl06 C01H Cl03 113.5(11) . 2_756
Cl06 C01H Cl03 114.3(12) . .
Cl07 C5 Cl08 109.8(13) . 2_656
Cl07 C5 Cl08 109.1(14) . .
Cl08 C5 Cl08 103.6(14) 2_656 .
Cl01 C6 Cl04 110.5(13) . 2_755
Cl04 C6 Cl01 113.9(13) . .
Cl04 C6 Cl04 113.2(12) . 2_755
Cl02 C7 Cl02 109.7(13) . 2_655
Cl05 C7 Cl02 116.3(13) . .
Cl05 C7 Cl02 111.2(11) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl01 C6 1.76(2) .
Cl01 C6 1.76(2) 2_755
Cl02 C7 1.72(2) .
Cl02 C7 1.82(2) 2_655
Cl03 C01H 1.77(2) .
Cl03 C01H 1.78(2) 2_756
Cl04 C6 1.69(2) .
Cl04 C6 1.76(3) 2_755
Cl05 C7 1.68(3) 2_655
Cl05 C7 1.68(3) .
Cl06 C01H 1.64(2) .
Cl06 C01H 1.64(2) 2_756
Cl07 C5 1.65(3) .
Cl07 C5 1.65(3) 2_656
Cl08 C5 1.82(3) 2_656
Cl08 C5 1.84(3) .
O009 C011 1.243(11) .
O00A C01A 1.239(11) .
O00B C019 1.366(13) .
O00C C01D 1.352(11) .
O00D C00L 1.218(12) .
O00E C01C 1.344(12) .
O00F C00Q 1.217(12) .
O00G C010 1.353(12) .
O00H C014 1.328(13) .
O00I C00U 1.336(13) .
C00J C00U 1.435(13) .
C00J C011 1.457(13) .
C00J C01C 1.416(16) .
C00K C00L 1.477(12) .
C00K C00N 1.397(14) .
C00K C01B 1.408(14) .
C00L C01F 1.517(14) .
C00M C00Q 1.484(13) .
C00M C00Z 1.396(14) .
C00M C013 1.395(15) .
C00N C011 1.501(14) .
C00N C019 1.392(13) .
C00O C010 1.386(15) .
C00O C015 1.387(15) .
C00P C00Q 1.509(14) .
C00P C00R 1.501(15) .
C00S C014 1.422(13) .
C00S C01A 1.471(13) .
C00S C01D 1.416(15) .
C00T C00V 1.408(15) .
C00T C019 1.389(15) .
C00U C00W 1.378(14) .
C00V C00Y 1.486(15) .
C00V C01B 1.400(13) .
C00W C01G 1.393(17) .
C00X C014 1.378(14) .
C00X C01E 1.388(16) .
C00Z C010 1.393(12) .
C00Z C01A 1.509(15) .
C012 C01D 1.395(14) .
C012 C01E 1.374(14) .
C013 C015 1.394(13) .
C015 C016 1.505(15) .
C017 C01C 1.375(15) .
C017 C01G 1.358(15) .
C018 C01F 1.520(14) .
C01H Cl03 1.78(2) 2_756
C5 Cl08 1.82(3) 2_656
C6 Cl04 1.76(3) 2_755
C7 Cl02 1.82(2) 2_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O00B H00B O00A 0.82 2.05 2.807(9) 152.5 2_655
O00C H00F O00A 0.82 1.82 2.548(10) 146.8 .
O00E H00E O009 0.82 1.82 2.552(10) 147.5 .
O00G H00G O009 0.82 2.02 2.770(9) 152.2 1_455
O00H H00H O00D 0.82 1.93 2.749(9) 173.5 2_656
O00I H00I O00F 0.82 1.92 2.732(9) 173.9 .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.650(2) 6154 4300 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.350(2) 6238 4300 nmt -0.0016 -0.0005 -0.9989 -0.0003 0.9993 -0.0003 1.0026
0.0032 0.0737
