# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lvjiaoyue_0305
_database_code_depnum_ccdc_archive 'CCDC 2068626'
loop_
_audit_author_name
_audit_author_address
lvjiaoyue
;lanzhou university
China
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
_audit_creation_date             2025-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 Cl2 O4'
_chemical_formula_sum            'C36 H32 Cl2 O4'
_chemical_formula_weight         599.51
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1015(2)
_cell_length_b                   12.1074(2)
_cell_length_c                   12.1083(2)
_cell_angle_alpha                79.3380(10)
_cell_angle_beta                 64.387(2)
_cell_angle_gamma                79.3720(10)
_cell_volume                     1561.17(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19197
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      75.0430
_cell_measurement_theta_min      4.0800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.636
_diffrn_reflns_theta_min         3.741
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  13.00   0.50    0.50    --  -43.05  96.00-125.00  136
  2  ω      5.00  36.00   0.50    0.50    --   40.00  90.00   4.81   62
  3  ω     25.00  53.00   0.50    0.50    --   43.05  57.00   0.00   56
  4  ω     71.00 110.00   0.50    0.50    --   43.05  57.00   0.00   78
  5  ω     72.00  98.00   0.50    0.50    --   60.00  79.00 -61.19   52
  6  ω     75.00 118.00   0.50    0.50    --   43.05  37.00 -90.00   86
  7  ω    113.00 139.00   0.50    0.50    --   68.00  79.00-101.89   52
  8  ω     99.00 131.00   0.50    0.50    --   60.00  81.00-170.76   64
  9  ω     88.00 142.00   0.50    2.00    --  109.26  96.00-125.00  108
 10  ω     64.00  97.00   0.50    2.00    --   88.00  64.00-140.02   66
 11  ω     32.00  63.00   0.50    0.50    --   60.00  79.00 -61.19   62
 12  ω     34.00  59.00   0.50    0.50    --   64.00  80.00 -45.82   50
 13  ω     38.00  66.00   0.50    0.50    --   68.00  79.00-101.89   56
 14  ω     38.00  65.00   0.50    0.50    --   68.00  80.00-130.44   54
 15  ω     21.00  47.00   0.50    0.50    --   43.05  57.00 -90.00   52
 16  ω     22.00  52.00   0.50    0.50    --   43.05  37.00 -90.00   60
 17  ω      9.00  34.00   0.50    0.50    --   44.00  90.00 -65.03   50
 18  ω      9.00  35.00   0.50    0.50    --   44.00  91.00-118.22   52
 19  ω     30.00  56.00   0.50    0.50    --   60.00  81.00-170.76   52
 20  ω     37.00  63.00   0.50    0.50    --   68.00  81.00 -19.59   52
 21  ω     38.00  64.00   0.50    0.50    --   68.00  80.00  32.88   52
 22  ω     36.00  62.00   0.50    0.50    --   64.00  76.00  77.91   52
 23  ω     53.00 116.00   0.50    0.50    --   43.05  77.00 120.00  126
 24  ω     38.00  64.00   0.50    0.50    --   68.00  80.00  91.72   52
 25  ω     41.00  76.00   0.50    0.50    --   72.00  81.00 121.18   70
 26  ω     21.00  63.00   0.50    0.50    --   43.05  37.00 120.00   84
 27  ω     31.00  83.00   0.50    0.50    --   60.00  81.00 137.40  104
 28  ω     31.00  57.00   0.50    0.50    --   60.00  80.00  45.29   52
 29  ω     14.00  39.00   0.50    0.50    --   43.05  77.00 120.00   50
 30  ω      9.00  34.00   0.50    0.50    --   44.00  91.00 138.38   50
 31  ω    -71.00 -44.00   0.50    2.00    --  -72.00 -76.00  15.52   54
 32  ω    -41.00 -16.00   0.50    0.50    --  -48.00 -87.00   8.67   50
 33  ω    -41.00 -16.00   0.50    0.50    --  -48.00 -87.00  94.47   50
 34  ω    -73.00 -46.00   0.50    2.00    --  -76.00 -81.00  -2.14   54
 35  ω    -74.00 -49.00   0.50    2.00    --  -76.00 -71.00  44.25   50
 36  ω    -80.00 -54.00   0.50    2.00    --  -80.00 -69.00 105.80   52
 37  ω    -76.00 -49.00   0.50    2.00    --  -76.00 -75.00 146.34   54
 38  ω    -77.00 -48.00   0.50    2.00    --  -76.00 -75.00 168.45   58
 39  ω    -82.00 -52.00   0.50    2.00    --  -80.00 -75.00  91.04   60
 40  ω    -83.00 -57.00   0.50    2.00    --  -84.00 -74.00 134.64   52
 41  ω    -88.00 -63.00   0.50    2.00    --  -92.00 -76.00 124.12   50
 42  ω    -92.00 -60.00   0.50    2.00    --  -88.00 -75.00  76.90   64
 43  ω    -85.00 -59.00   0.50    2.00    --  -88.00 -77.00  34.26   52
 44  ω    -90.00 -50.00   0.50    2.00    --  -76.00 -69.00   5.64   80
 45  ω    -80.00 -54.00   0.50    2.00    --  -80.00 -70.00 -61.30   52
 46  ω    -78.00 -52.00   0.50    2.00    --  -80.00 -75.00 -91.48   52
 47  ω    -81.00 -55.00   0.50    2.00    --  -80.00 -69.00-141.38   52
 48  ω    -72.00 -46.00   0.50    2.00    --  -76.00 -78.00-164.33   52
 49  ω    -39.00 -14.00   0.50    0.50    --  -48.00 -89.00-168.80   50
 50  ω    -81.00 -56.00   0.50    2.00    --  -80.00 -68.00 -47.69   50
 51  ω    -84.00 -59.00   0.50    2.00    --  -88.00 -76.00 -18.85   50
 52  ω    -88.00 -63.00   0.50    2.00    --  -92.00 -76.00 -90.54   50
 53  ω    -83.00 -58.00   0.50    2.00    --  -84.00 -75.00-139.78   50
 54  ω    -92.00 -57.00   0.50    2.00    --  -84.00 -73.00-111.26   70
 55  ω    -96.00 -64.00   0.50    2.00    --  -92.00 -74.00-134.32   64
 56  ω   -103.00 -71.00   0.50    2.00    -- -100.00 -77.00 -57.39   64
 57  ω   -110.00 -60.00   0.50    2.00    --  -88.00 -74.00-164.04  100
 58  ω   -123.00 -87.00   0.50    2.00    -- -100.00 -77.00-180.00   72
 59  ω   -142.00-107.00   0.50    2.00    --  -92.00 -74.00-134.32   70
 60  ω   -142.00-110.00   0.50    2.00    --  -92.00 -76.00 -90.54   64
 61  ω   -139.00 -72.00   0.50    2.00    -- -100.00 -77.00 -30.00  134
 62  ω   -100.00 -68.00   0.50    2.00    --  -96.00 -75.00  58.23   64
 63  ω   -104.00 -66.00   0.50    2.00    --  -96.00 -80.00 118.29   76
 64  ω   -105.00 -72.00   0.50    2.00    -- -100.00 -77.00 107.09   66
 65  ω   -121.00 -65.00   0.50    2.00    --  -92.00 -73.00 172.95  112
 66  ω   -129.00 -67.00   0.50    2.00    --  -92.00 -68.00 145.08  124
 67  ω   -136.00 -98.00   0.50    2.00    -- -100.00 -96.00 125.00   76
 68  ω   -142.00-116.00   0.50    2.00    --  -88.00 -75.00  76.90   52
 69  ω   -131.00 -72.00   0.50    2.00    -- -100.00 -77.00  30.00  118
 70  ω   -120.00 -72.00   0.50    2.00    -- -100.00 -81.00  -1.11   96
 71  ω   -153.00-121.00   0.50    2.00    -- -100.00 -77.00 -57.39   64
 72  ω   -170.00 -67.00   0.50    2.00    --  -96.00 -76.00   9.40  206
 73  ω   -149.00-123.00   0.50    2.00    --  -92.00 -73.00 172.95   52
 74  ω   -156.00-123.00   0.50    2.00    --  -84.00 -74.00 134.64   66
 75  ω   -163.00-108.00   0.50    2.00    -- -100.00 -77.00 107.09  110
 76  ω   -150.00 -70.00   0.50    2.00    -- -100.00 -79.00  47.82  160
 77  ω    -54.00 -24.00   0.50    2.00    -- -100.00  45.00  90.00   60
 78  ω    -74.00 -31.00   0.50    2.00    -- -100.00  61.00  30.00   86
 79  ω    -80.00 -32.00   0.50    2.00    -- -100.00 136.00 110.89   96
 80  ω   -112.00 -40.00   0.50    2.00    -- -100.00 125.00   0.00  144
 81  ω    -59.00 -34.00   0.50    2.00    -- -100.00 147.00 -82.18   50
 82  ω    -76.00 -50.00   0.50    2.00    -- -100.00 125.00-180.00   52
 83  ω    -87.00 -26.00   0.50    2.00    -- -100.00  96.00-125.00  122
 84  ω   -114.00 -63.00   0.50    0.50    --  -43.05 179.00-150.00  102
 85  ω   -112.00 -36.00   0.50    2.00    -- -100.00 125.00 -90.00  152
 86  ω   -110.00 -79.00   0.50    2.00    -- -100.00 125.00-180.00   62
 87  ω   -127.00 -80.00   0.50    2.00    -- -100.00 147.00 -82.18   94
 88  ω   -120.00 -94.00   0.50    2.00    -- -100.00 136.00 110.89   52
 89  ω   -108.00 -26.00   0.50    2.00    -- -100.00  77.00 120.00  164
 90  ω    -17.00  76.00   0.50    0.50    --   43.05 -96.00 125.00  186
 91  ω     68.00 102.00   0.50    2.00    --  109.26 -96.00 125.00   68
 92  ω     60.00 110.00   0.50    2.00    --  109.26-125.00 120.00  100
 93  ω     38.00  64.00   0.50    2.00    --  109.26 -96.00 125.00   52
 94  ω     36.00 101.00   0.50    2.00    --  109.26 -94.00 -60.00  130
 95  ω     42.00  94.00   0.50    2.00    --  109.26 -94.00-180.00  104
 96  ω     30.00  71.00   0.50    0.50    --   43.05 -99.00-120.00   82
 97  ω     35.00  68.00   0.50    2.00    --  109.26 -61.00-150.00   66
 98  ω   -168.00 -71.00   0.50    2.00    -- -100.00 -78.00 -99.24  194
 99  ω   -170.00-106.00   0.50    2.00    --  -96.00 -75.00  58.23  128
100  ω   -174.00 -86.00   0.50    2.00    -- -100.00 -76.00 142.27  176
101  ω   -173.00 -72.00   0.50    2.00    -- -100.00 -78.00 -41.33  202
102  ω   -172.00 -72.00   0.50    2.00    -- -100.00 -76.00-138.41  200
103  ω   -170.00-140.00   0.50    2.00    -- -100.00 -77.00-180.00   60
104  ω   -174.00 -71.00   0.50    2.00    -- -100.00 -76.00  82.27  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0125941000
_diffrn_orient_matrix_UB_12      -0.1223895000
_diffrn_orient_matrix_UB_13      -0.0075951000
_diffrn_orient_matrix_UB_21      0.1161527000
_diffrn_orient_matrix_UB_22      -0.0007329000
_diffrn_orient_matrix_UB_23      -0.1224863000
_diffrn_orient_matrix_UB_31      0.0810029000
_diffrn_orient_matrix_UB_32      -0.0449511000
_diffrn_orient_matrix_UB_33      0.0716435000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4768
_reflns_number_total             6077
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_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     385
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.063
_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)+(0.0628P)²+0.2327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00W(H00W), C00Z(H00Z)
2.b Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C012(H01D,H01E,H01F), C013(H01G,H01H,H01I), C014(H01J,
 H01K,H01L), C015(H01M,H01N,H01O), C016(H01P,H01Q,H01R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.87174(9) -0.06821(7) -0.03054(8) 0.1378(3) Uani 1 1 d . . . . .
Cl Cl 1.03120(8) 0.56813(7) 0.12766(9) 0.1383(3) Uani 1 1 d . . . . .
O003 O 0.46379(9) 0.17750(8) 0.45594(10) 0.0511(3) Uani 1 1 d . . . . .
O004 O 0.54428(10) 0.32250(8) 0.53629(9) 0.0513(3) Uani 1 1 d . . . . .
O005 O 0.55778(11) 0.42087(9) 0.24130(10) 0.0611(3) Uani 1 1 d . . . . .
O006 O 0.75873(11) 0.07898(10) 0.44234(11) 0.0614(3) Uani 1 1 d . . . . .
C007 C 0.54554(14) 0.26365(12) 0.64393(14) 0.0484(3) Uani 1 1 d . . . . .
C008 C 0.68404(14) 0.15329(12) 0.49715(15) 0.0493(3) Uani 1 1 d . . . . .
C009 C 0.35593(14) 0.23641(12) 0.45485(14) 0.0483(3) Uani 1 1 d . . . . .
C00A C 0.37228(15) 0.33671(12) 0.37674(14) 0.0504(3) Uani 1 1 d . . . . .
C00B C 0.50303(15) 0.34686(12) 0.31601(13) 0.0491(3) Uani 1 1 d . . . . .
C00C C 0.62342(14) 0.16338(12) 0.62752(14) 0.0501(3) Uani 1 1 d . . . . .
C00D C 0.63617(14) 0.26367(12) 0.43478(13) 0.0476(3) Uani 1 1 d . . . . .
C00E C 0.56523(14) 0.23622(12) 0.36411(13) 0.0475(3) Uani 1 1 d . . . . .
C00F C 0.64049(15) 0.16129(13) 0.26212(14) 0.0516(4) Uani 1 1 d . . . . .
C00G C 0.24242(15) 0.19899(13) 0.52291(16) 0.0548(4) Uani 1 1 d . . . . .
H00G H 0.234238 0.131527 0.575470 0.066 Uiso 1 1 calc R U . . .
C00H C 0.73816(15) 0.33871(13) 0.35947(14) 0.0519(4) Uani 1 1 d . . . . .
C00I C 0.47721(16) 0.30117(13) 0.75757(14) 0.0547(4) Uani 1 1 d . . . . .
H00I H 0.424501 0.368514 0.765791 0.066 Uiso 1 1 calc R U . . .
C00J C 0.27020(16) 0.40384(14) 0.36551(17) 0.0611(4) Uani 1 1 d . . . . .
H00J H 0.279009 0.472025 0.314135 0.073 Uiso 1 1 calc R U . . .
C00K C 0.63468(17) 0.09606(14) 0.72982(16) 0.0612(4) Uani 1 1 d . . . . .
H00K H 0.685927 0.027831 0.721030 0.073 Uiso 1 1 calc R U . . .
C00L C 0.13992(16) 0.26459(14) 0.51125(17) 0.0587(4) Uani 1 1 d . . . . .
C00M C 0.48923(17) 0.23532(14) 0.86008(15) 0.0587(4) Uani 1 1 d . . . . .
C00N C 0.56853(19) 0.13286(15) 0.84333(17) 0.0663(5) Uani 1 1 d . . . . .
H00N H 0.576153 0.088747 0.911787 0.080 Uiso 1 1 calc R U . . .
C00O C 0.62773(17) 0.04647(14) 0.28294(17) 0.0617(4) Uani 1 1 d . . . . .
H00O H 0.571556 0.016530 0.358785 0.074 Uiso 1 1 calc R U . . .
C00P C 0.15664(17) 0.36705(15) 0.43191(19) 0.0664(5) Uani 1 1 d . . . . .
H00P H 0.088112 0.411167 0.424443 0.080 Uiso 1 1 calc R U . . .
C00Q C 0.71744(18) 0.45352(14) 0.37209(17) 0.0623(4) Uani 1 1 d . . . . .
H00Q H 0.641635 0.483498 0.428259 0.075 Uiso 1 1 calc R U . . .
C00R C 0.72302(18) 0.20435(16) 0.14766(16) 0.0650(4) Uani 1 1 d . . . . .
H00R H 0.731039 0.281295 0.131083 0.078 Uiso 1 1 calc R U . . .
C00S C 0.85273(17) 0.29560(16) 0.27710(17) 0.0657(4) Uani 1 1 d . . . . .
H00S H 0.869209 0.218605 0.269398 0.079 Uiso 1 1 calc R U . . .
C00T C 0.6970(2) -0.02362(17) 0.1929(2) 0.0773(5) Uani 1 1 d . . . . .
H00T H 0.687236 -0.100130 0.207615 0.093 Uiso 1 1 calc R U . . .
C00U C 0.7938(2) 0.1337(2) 0.05759(19) 0.0826(6) Uani 1 1 d . . . . .
H00U H 0.849957 0.162867 -0.018696 0.099 Uiso 1 1 calc R U . . .
C00V C 0.01370(17) 0.22114(16) 0.5754(2) 0.0745(5) Uani 1 1 d . . . . .
C00W C 0.8076(2) 0.52352(17) 0.3026(2) 0.0776(5) Uani 1 1 d . . . . .
H00W H 0.793101 0.600049 0.312137 0.093 Uiso 1 1 calc R U . . .
C00X C 0.7804(2) 0.02058(19) 0.0817(2) 0.0820(6) Uani 1 1 d . . . . .
C00Y C 0.4249(2) 0.27893(16) 0.98609(16) 0.0748(5) Uani 1 1 d . . . . .
C00Z C 0.9429(2) 0.3659(2) 0.2062(2) 0.0824(6) Uani 1 1 d . . . . .
H00Z H 1.019169 0.336669 0.150138 0.099 Uiso 1 1 calc R U . . .
C010 C 0.9186(2) 0.4793(2) 0.2194(2) 0.0826(6) Uani 1 1 d . . . . .
C011 C -0.0921(2) 0.3172(2) 0.5990(3) 0.1159(11) Uani 1 1 d . . . . .
H01A H -0.084452 0.368235 0.646591 0.174 Uiso 1 1 calc R U . . .
H01B H -0.169340 0.286470 0.643574 0.174 Uiso 1 1 calc R U . . .
H01C H -0.088933 0.357223 0.521650 0.174 Uiso 1 1 calc R U . . .
C012 C 0.4016(3) 0.1829(2) 1.09198(19) 0.1143(11) Uani 1 1 d . . . . .
H01D H 0.354389 0.131427 1.084384 0.171 Uiso 1 1 calc R U . . .
H01E H 0.356775 0.213559 1.169171 0.171 Uiso 1 1 calc R U . . .
H01F H 0.479133 0.143275 1.088959 0.171 Uiso 1 1 calc R U . . .
C013 C -0.0011(2) 0.1470(3) 0.6948(3) 0.1155(10) Uani 1 1 d . . . . .
H01G H 0.056322 0.079530 0.677363 0.173 Uiso 1 1 calc R U . . .
H01H H -0.083725 0.126915 0.736165 0.173 Uiso 1 1 calc R U . . .
H01I H 0.014766 0.187346 0.746580 0.173 Uiso 1 1 calc R U . . .
C014 C 0.3060(3) 0.3530(3) 1.0008(2) 0.1141(10) Uani 1 1 d . . . . .
H01J H 0.323631 0.420759 0.943876 0.171 Uiso 1 1 calc R U . . .
H01K H 0.264336 0.372503 1.083593 0.171 Uiso 1 1 calc R U . . .
H01L H 0.254335 0.312993 0.984304 0.171 Uiso 1 1 calc R U . . .
C015 C 0.5145(4) 0.3512(3) 0.9906(3) 0.1227(11) Uani 1 1 d . . . . .
H01M H 0.588143 0.303822 0.988644 0.184 Uiso 1 1 calc R U . . .
H01N H 0.476049 0.386542 1.065194 0.184 Uiso 1 1 calc R U . . .
H01O H 0.535362 0.408405 0.920750 0.184 Uiso 1 1 calc R U . . .
C016 C 0.0087(3) 0.1487(3) 0.4867(4) 0.1213(11) Uani 1 1 d . . . . .
H01P H 0.012822 0.195515 0.412139 0.182 Uiso 1 1 calc R U . . .
H01Q H -0.067065 0.115132 0.524765 0.182 Uiso 1 1 calc R U . . .
H01R H 0.077237 0.090193 0.467805 0.182 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C00X 1.740(2) . ?
Cl C010 1.743(2) . ?
O003 C009 1.3714(18) . ?
O003 C00E 1.4484(17) . ?
O004 C007 1.3697(17) . ?
O004 C00D 1.4507(18) . ?
O005 C00B 1.2088(18) . ?
O006 C008 1.2121(18) . ?
C007 C00C 1.381(2) . ?
C007 C00I 1.376(2) . ?
C008 C00C 1.443(2) . ?
C008 C00D 1.553(2) . ?
C009 C00A 1.382(2) . ?
C009 C00G 1.373(2) . ?
C00A C00B 1.446(2) . ?
C00A C00J 1.393(2) . ?
C00B C00E 1.555(2) . ?
C00C C00K 1.396(2) . ?
C00D C00E 1.557(2) . ?
C00D C00H 1.521(2) . ?
C00E C00F 1.521(2) . ?
C00F C00O 1.391(2) . ?
C00F C00R 1.385(2) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.391(2) . ?
C00H C00Q 1.391(2) . ?
C00H C00S 1.386(2) . ?
C00I H00I 0.9300 . ?
C00I C00M 1.395(2) . ?
C00J H00J 0.9300 . ?
C00J C00P 1.368(3) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.368(3) . ?
C00L C00P 1.409(2) . ?
C00L C00V 1.527(3) . ?
C00M C00N 1.409(3) . ?
C00M C00Y 1.527(2) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00T 1.379(3) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00W 1.379(3) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.386(3) . ?
C00S H00S 0.9300 . ?
C00S C00Z 1.383(3) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.370(3) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.371(3) . ?
C00V C011 1.526(3) . ?
C00V C013 1.511(4) . ?
C00V C016 1.532(4) . ?
C00W H00W 0.9300 . ?
C00W C010 1.367(3) . ?
C00Y C012 1.527(3) . ?
C00Y C014 1.506(4) . ?
C00Y C015 1.538(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.374(3) . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 H01D 0.9600 . ?
C012 H01E 0.9600 . ?
C012 H01F 0.9600 . ?
C013 H01G 0.9600 . ?
C013 H01H 0.9600 . ?
C013 H01I 0.9600 . ?
C014 H01J 0.9600 . ?
C014 H01K 0.9600 . ?
C014 H01L 0.9600 . ?
C015 H01M 0.9600 . ?
C015 H01N 0.9600 . ?
C015 H01O 0.9600 . ?
C016 H01P 0.9600 . ?
C016 H01Q 0.9600 . ?
C016 H01R 0.9600 . ?

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
C009 O003 C00E 108.14(10) . . ?
C007 O004 C00D 108.09(11) . . ?
O004 C007 C00C 113.57(13) . . ?
O004 C007 C00I 123.44(13) . . ?
C00I C007 C00C 122.98(14) . . ?
O006 C008 C00C 130.21(14) . . ?
O006 C008 C00D 124.76(14) . . ?
C00C C008 C00D 105.01(12) . . ?
O003 C009 C00A 113.60(13) . . ?
O003 C009 C00G 123.54(13) . . ?
C00G C009 C00A 122.86(14) . . ?
C009 C00A C00B 108.07(13) . . ?
C009 C00A C00J 119.40(15) . . ?
C00J C00A C00B 132.46(14) . . ?
O005 C00B C00A 130.19(14) . . ?
O005 C00B C00E 124.86(14) . . ?
C00A C00B C00E 104.91(12) . . ?
C007 C00C C008 108.15(13) . . ?
C007 C00C C00K 119.33(15) . . ?
C00K C00C C008 132.44(15) . . ?
O004 C00D C008 104.85(11) . . ?
O004 C00D C00E 105.70(12) . . ?
O004 C00D C00H 108.22(12) . . ?
C008 C00D C00E 110.64(12) . . ?
C00H C00D C008 111.56(12) . . ?
C00H C00D C00E 115.14(12) . . ?
O003 C00E C00B 104.95(11) . . ?
O003 C00E C00D 105.74(11) . . ?
O003 C00E C00F 108.28(12) . . ?
C00B C00E C00D 110.59(12) . . ?
C00F C00E C00B 111.48(12) . . ?
C00F C00E C00D 115.10(12) . . ?
C00O C00F C00E 120.01(14) . . ?
C00R C00F C00E 121.57(14) . . ?
C00R C00F C00O 118.42(16) . . ?
C009 C00G H00G 120.9 . . ?
C009 C00G C00L 118.28(15) . . ?
C00L C00G H00G 120.9 . . ?
C00Q C00H C00D 120.06(15) . . ?
C00S C00H C00D 121.52(14) . . ?
C00S C00H C00Q 118.43(16) . . ?
C007 C00I H00I 121.0 . . ?
C007 C00I C00M 118.10(15) . . ?
C00M C00I H00I 121.0 . . ?
C00A C00J H00J 120.8 . . ?
C00P C00J C00A 118.37(15) . . ?
C00P C00J H00J 120.8 . . ?
C00C C00K H00K 120.8 . . ?
C00N C00K C00C 118.42(16) . . ?
C00N C00K H00K 120.8 . . ?
C00G C00L C00P 118.81(16) . . ?
C00G C00L C00V 120.18(15) . . ?
C00P C00L C00V 120.83(15) . . ?
C00I C00M C00N 118.89(16) . . ?
C00I C00M C00Y 119.94(15) . . ?
C00N C00M C00Y 121.00(15) . . ?
C00K C00N C00M 122.26(15) . . ?
C00K C00N H00N 118.9 . . ?
C00M C00N H00N 118.9 . . ?
C00F C00O H00O 119.5 . . ?
C00T C00O C00F 121.06(18) . . ?
C00T C00O H00O 119.5 . . ?
C00J C00P C00L 122.27(16) . . ?
C00J C00P H00P 118.9 . . ?
C00L C00P H00P 118.9 . . ?
C00H C00Q H00Q 119.5 . . ?
C00W C00Q C00H 120.98(18) . . ?
C00W C00Q H00Q 119.5 . . ?
C00F C00R H00R 119.7 . . ?
C00F C00R C00U 120.55(18) . . ?
C00U C00R H00R 119.7 . . ?
C00H C00S H00S 119.7 . . ?
C00Z C00S C00H 120.69(18) . . ?
C00Z C00S H00S 119.7 . . ?
C00O C00T H00T 120.3 . . ?
C00X C00T C00O 119.32(19) . . ?
C00X C00T H00T 120.3 . . ?
C00R C00U H00U 120.2 . . ?
C00X C00U C00R 119.6(2) . . ?
C00X C00U H00U 120.2 . . ?
C00L C00V C016 105.86(19) . . ?
C011 C00V C00L 112.25(16) . . ?
C011 C00V C016 108.6(2) . . ?
C013 C00V C00L 111.74(18) . . ?
C013 C00V C011 110.0(2) . . ?
C013 C00V C016 108.3(2) . . ?
C00Q C00W H00W 120.3 . . ?
C010 C00W C00Q 119.34(19) . . ?
C010 C00W H00W 120.3 . . ?
C00T C00X Cl1 119.58(17) . . ?
C00T C00X C00U 121.03(19) . . ?
C00U C00X Cl1 119.39(18) . . ?
C00M C00Y C012 112.19(16) . . ?
C00M C00Y C015 105.57(19) . . ?
C012 C00Y C015 108.4(2) . . ?
C014 C00Y C00M 111.91(17) . . ?
C014 C00Y C012 110.2(2) . . ?
C014 C00Y C015 108.4(2) . . ?
C00S C00Z H00Z 120.3 . . ?
C010 C00Z C00S 119.4(2) . . ?
C010 C00Z H00Z 120.3 . . ?
C00W C010 Cl 119.58(17) . . ?
C00W C010 C00Z 121.15(19) . . ?
C00Z C010 Cl 119.27(18) . . ?
C00V C011 H01A 109.5 . . ?
C00V C011 H01B 109.5 . . ?
C00V C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00Y C012 H01D 109.5 . . ?
C00Y C012 H01E 109.5 . . ?
C00Y C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00V C013 H01G 109.5 . . ?
C00V C013 H01H 109.5 . . ?
C00V C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00Y C014 H01J 109.5 . . ?
C00Y C014 H01K 109.5 . . ?
C00Y C014 H01L 109.5 . . ?
H01J C014 H01K 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?
C00Y C015 H01M 109.5 . . ?
C00Y C015 H01N 109.5 . . ?
C00Y C015 H01O 109.5 . . ?
H01M C015 H01N 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
C00V C016 H01P 109.5 . . ?
C00V C016 H01Q 109.5 . . ?
C00V C016 H01R 109.5 . . ?
H01P C016 H01Q 109.5 . . ?
H01P C016 H01R 109.5 . . ?
H01Q C016 H01R 109.5 . . ?

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
O003 C009 C00A C00B 1.60(18) . . . . ?
O003 C009 C00A C00J 178.98(14) . . . . ?
O003 C009 C00G C00L -178.04(14) . . . . ?
O003 C00E C00F C00O -17.30(19) . . . . ?
O003 C00E C00F C00R 163.03(15) . . . . ?
O004 C007 C00C C008 1.78(18) . . . . ?
O004 C007 C00C C00K 179.04(14) . . . . ?
O004 C007 C00I C00M -178.03(14) . . . . ?
O004 C00D C00E O003 -53.34(13) . . . . ?
O004 C00D C00E C00B 59.75(14) . . . . ?
O004 C00D C00E C00F -172.81(11) . . . . ?
O004 C00D C00H C00Q -17.31(19) . . . . ?
O004 C00D C00H C00S 162.91(15) . . . . ?
O005 C00B C00E O003 176.93(14) . . . . ?
O005 C00B C00E C00D 63.34(19) . . . . ?
O005 C00B C00E C00F -66.07(19) . . . . ?
O006 C008 C00C C007 -179.66(16) . . . . ?
O006 C008 C00C C00K 3.6(3) . . . . ?
O006 C008 C00D O004 176.79(14) . . . . ?
O006 C008 C00D C00E 63.27(19) . . . . ?
O006 C008 C00D C00H -66.30(19) . . . . ?
C007 O004 C00D C008 5.82(15) . . . . ?
C007 O004 C00D C00E 122.79(12) . . . . ?
C007 O004 C00D C00H -113.35(13) . . . . ?
C007 C00C C00K C00N -0.7(3) . . . . ?
C007 C00I C00M C00N -1.2(3) . . . . ?
C007 C00I C00M C00Y 174.14(17) . . . . ?
C008 C00C C00K C00N 175.81(17) . . . . ?
C008 C00D C00E O003 59.64(15) . . . . ?
C008 C00D C00E C00B 172.73(12) . . . . ?
C008 C00D C00E C00F -59.83(16) . . . . ?
C008 C00D C00H C00Q -132.15(15) . . . . ?
C008 C00D C00H C00S 48.1(2) . . . . ?
C009 O003 C00E C00B 5.80(15) . . . . ?
C009 O003 C00E C00D 122.76(12) . . . . ?
C009 O003 C00E C00F -113.36(13) . . . . ?
C009 C00A C00B O005 -179.75(16) . . . . ?
C009 C00A C00B C00E 2.12(16) . . . . ?
C009 C00A C00J C00P -0.7(3) . . . . ?
C009 C00G C00L C00P -1.0(3) . . . . ?
C009 C00G C00L C00V 174.13(16) . . . . ?
C00A C009 C00G C00L 0.8(2) . . . . ?
C00A C00B C00E O003 -4.81(15) . . . . ?
C00A C00B C00E C00D -118.40(13) . . . . ?
C00A C00B C00E C00F 112.19(14) . . . . ?
C00A C00J C00P C00L 0.5(3) . . . . ?
C00B C00A C00J C00P 175.97(17) . . . . ?
C00B C00E C00F C00O -132.26(15) . . . . ?
C00B C00E C00F C00R 48.1(2) . . . . ?
C00C C007 C00I C00M 1.1(3) . . . . ?
C00C C008 C00D O004 -4.73(15) . . . . ?
C00C C008 C00D C00E -118.26(13) . . . . ?
C00C C008 C00D C00H 112.17(14) . . . . ?
C00C C00K C00N C00M 0.6(3) . . . . ?
C00D O004 C007 C00C -5.02(17) . . . . ?
C00D O004 C007 C00I 174.17(15) . . . . ?
C00D C008 C00C C007 1.98(16) . . . . ?
C00D C008 C00C C00K -174.79(17) . . . . ?
C00D C00E C00F C00O 100.76(17) . . . . ?
C00D C00E C00F C00R -78.91(19) . . . . ?
C00D C00H C00Q C00W -178.43(16) . . . . ?
C00D C00H C00S C00Z 177.67(18) . . . . ?
C00E O003 C009 C00A -4.90(17) . . . . ?
C00E O003 C009 C00G 174.04(14) . . . . ?
C00E C00D C00H C00Q 100.68(17) . . . . ?
C00E C00D C00H C00S -79.10(19) . . . . ?
C00E C00F C00O C00T -178.47(17) . . . . ?
C00E C00F C00R C00U 177.71(18) . . . . ?
C00F C00O C00T C00X 0.5(3) . . . . ?
C00F C00R C00U C00X 1.0(3) . . . . ?
C00G C009 C00A C00B -177.34(14) . . . . ?
C00G C009 C00A C00J 0.0(2) . . . . ?
C00G C00L C00P C00J 0.4(3) . . . . ?
C00G C00L C00V C011 155.8(2) . . . . ?
C00G C00L C00V C013 31.7(3) . . . . ?
C00G C00L C00V C016 -85.9(2) . . . . ?
C00H C00D C00E O003 -172.73(12) . . . . ?
C00H C00D C00E C00B -59.64(17) . . . . ?
C00H C00D C00E C00F 67.80(16) . . . . ?
C00H C00Q C00W C010 0.5(3) . . . . ?
C00H C00S C00Z C010 1.0(3) . . . . ?
C00I C007 C00C C008 -177.41(15) . . . . ?
C00I C007 C00C C00K -0.2(2) . . . . ?
C00I C00M C00N C00K 0.4(3) . . . . ?
C00I C00M C00Y C012 155.9(2) . . . . ?
C00I C00M C00Y C014 31.5(3) . . . . ?
C00I C00M C00Y C015 -86.2(2) . . . . ?
C00J C00A C00B O005 3.3(3) . . . . ?
C00J C00A C00B C00E -174.79(17) . . . . ?
C00N C00M C00Y C012 -28.9(3) . . . . ?
C00N C00M C00Y C014 -153.3(2) . . . . ?
C00N C00M C00Y C015 89.0(2) . . . . ?
C00O C00F C00R C00U -2.0(3) . . . . ?
C00O C00T C00X Cl1 177.92(17) . . . . ?
C00O C00T C00X C00U -1.6(4) . . . . ?
C00P C00L C00V C011 -29.2(3) . . . . ?
C00P C00L C00V C013 -153.3(2) . . . . ?
C00P C00L C00V C016 89.1(2) . . . . ?
C00Q C00H C00S C00Z -2.1(3) . . . . ?
C00Q C00W C010 Cl 177.95(17) . . . . ?
C00Q C00W C010 C00Z -1.7(4) . . . . ?
C00R C00F C00O C00T 1.2(3) . . . . ?
C00R C00U C00X Cl1 -178.66(18) . . . . ?
C00R C00U C00X C00T 0.8(4) . . . . ?
C00S C00H C00Q C00W 1.4(3) . . . . ?
C00S C00Z C010 Cl -178.70(18) . . . . ?
C00S C00Z C010 C00W 1.0(4) . . . . ?
C00V C00L C00P C00J -174.70(18) . . . . ?
C00Y C00M C00N C00K -174.87(18) . . . . ?

_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 2.475
_oxdiff_exptl_absorpt_empirical_full_min 0.646
