# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_20201208_xl-8-115
_database_code_depnum_ccdc_archive 'CCDC 2090369'
loop_
_audit_author_name
_audit_author_address
'Chun-Jiang Wang'
;Wuhan University
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2020-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H23 Cl N2 O2'
_chemical_formula_sum            'C23 H23 Cl N2 O2'
_chemical_formula_weight         394.88
_chemical_absolute_configuration ad
_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'
N N 0.0311 0.0180 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.60640(10)
_cell_length_b                   7.93310(10)
_cell_length_c                   13.74800(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.1060(10)
_cell_angle_gamma                90
_cell_volume                     1028.094(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12979
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.7700
_cell_measurement_theta_min      3.2680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20449
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.964
_diffrn_reflns_theta_min         3.276
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  24.00   0.50    0.50    --    0.00 -82.00  60.00   88
  2  ω     85.00 111.00   0.50    0.50    --   32.00  70.00 116.08   52
  3  ω    -13.00  57.00   0.50    0.50    --   32.00 -69.00 -48.41  140
  4  ω    -57.00 -18.00   0.50    0.50    --   32.00 -69.00 -48.41   78
  5  ω      7.00  37.00   0.50    0.50    --   32.00  70.00 116.08   60
  6  ω     13.00  55.00   0.50    0.50    --   40.00  72.00-107.43   84
  7  ω     26.00  57.00   0.50    0.50    --   52.00  72.00 -69.04   62
  8  ω     31.00  56.00   0.50    0.50    --   56.00  74.00  27.58   50
  9  ω     32.00  75.00   0.50    0.50    --   56.00  75.00 -44.34   86
 10  ω     32.00  66.00   0.50    0.50    --   60.00  75.00 105.31   68
 11  ω     34.00  64.00   0.50    0.50    --   60.00  75.00  53.74   60
 12  ω     37.00  71.00   0.50    0.50    --   64.00  74.00 164.62   68
 13  ω     36.00  64.00   0.50    0.50    --   64.00  74.00 -19.64   56
 14  ω     37.00  72.00   0.50    0.50    --   64.00  73.00 135.35   70
 15  ω     84.00 155.00   0.50    0.50    --   68.00  70.00-136.79  142
 16  ω     42.00  76.00   0.50    0.50    --   68.00  70.00-136.79   68
 17  ω    110.00 161.00   0.50    0.50    --   72.00  68.00 -53.12  102
 18  ω     48.00  81.00   0.50    0.50    --   72.00  68.00 -53.12   66
 19  ω    118.00 159.00   0.50    0.50    --   76.00  67.00-110.19   82
 20  ω     51.00  92.00   0.50    0.50    --   76.00  67.00-110.19   82
 21  ω    115.00 167.00   0.50    0.50    --   84.00  70.00   4.85  104
 22  ω     58.00 103.00   0.50    0.50    --   84.00  70.00   4.85   90
 23  ω      8.00 117.00   0.50    0.50    --   94.60 -61.00 150.00  218
 24  ω    113.00 184.00   0.50    0.50    --   94.60  82.00 120.00  142
 25  ω     67.00 154.00   0.50    0.50    --   94.60  75.00  12.63  174
 26  ω     71.00 123.00   0.50    0.50    --   94.60  61.00 -60.00  104
 27  ω      6.00 125.00   0.50    0.50    --   94.60 -82.00 150.00  238
 28  ω     14.00 116.00   0.50    0.50    --   94.60 -61.00   0.00  204
 29  ω     68.00 100.00   0.50    0.50    --   94.60  69.00  48.74   64
 30  ω    134.00 183.00   0.50    0.50    --   94.60  64.00-143.96   98
 31  ω     71.00 126.00   0.50    0.50    --   94.60  61.00 120.00  110
 32  ω     88.00 123.00   0.50    0.50    --   94.60 -82.00-150.00   70
 33  ω     86.00 162.00   0.50    0.50    --   94.60  45.00-150.00  152
 34  ω     69.00 119.00   0.50    0.50    --   94.60 -82.00 -30.00  100
 35  ω     40.00  65.00   0.50    0.50    --   94.60 -82.00 -30.00   50
 36  ω     66.00 173.00   0.50    0.50    --   94.60  75.00-103.51  214
 37  ω    154.00 182.00   0.50    0.50    --   94.60  61.00 150.00   56
 38  ω     71.00 100.00   0.50    0.50    --   94.60  61.00-180.00   58
 39  ω     71.00 142.00   0.50    0.50    --   94.60  61.00 150.00  142
 40  ω     68.00 174.00   0.50    0.50    --   94.60  70.00  79.89  212
 41  ω     71.00 149.00   0.50    0.50    --   94.60  61.00 -30.00  156
 42  ω    156.00 182.00   0.50    0.50    --   94.60  75.00  12.63   52
 43  ω     68.00 183.00   0.50    0.50    --   94.60  72.00  59.49  230
 44  ω     70.00 124.00   0.50    0.50    --   94.60  64.00-143.96  108
 45  ω     76.00 105.00   0.50    0.50    --   94.60 -82.00  60.00   58
 46  ω     71.00 160.00   0.50    0.50    --   94.60  59.00  -6.12  178
;
_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      0.1589466000
_diffrn_orient_matrix_UB_12      0.0406397000
_diffrn_orient_matrix_UB_13      0.0098535000
_diffrn_orient_matrix_UB_21      -0.0115405000
_diffrn_orient_matrix_UB_22      -0.0302235000
_diffrn_orient_matrix_UB_23      -0.1119845000
_diffrn_orient_matrix_UB_31      -0.0363132000
_diffrn_orient_matrix_UB_32      0.1874034000
_diffrn_orient_matrix_UB_33      -0.0201836000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                3930
_reflns_number_total             4034
_reflns_odcompleteness_completeness 100.00
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1728 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.100
_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)+(0.0534P)²+0.1498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0902
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00K(H00K)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00E(H00E), C00G(H00G), C00H(H00H), C00L(H00L),
 C00N(H00N), C00P(H00P), C00Q(H00Q)
2.c X=CH2 refined with riding coordinates:
 C00R(H00O,H00R)
2.d Idealised Me refined as rotating group:
 C00J(H00A,H00B,H00D), C00O(H00I,H00J,H00M), C00S(H00S,H00T,H00U)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl01 Cl 0.03545(7) 1.07053(9) 0.15517(5) 0.0397(2) Uani 1 1 d . . . . .
O002 O 0.70325(17) 0.1006(2) 0.16098(12) 0.0220(4) Uani 1 1 d . . . . .
O003 O 0.51560(18) 0.1956(2) 0.05192(12) 0.0243(4) Uani 1 1 d . . . . .
N004 N 0.54800(19) 0.5160(3) 0.15260(14) 0.0175(4) Uani 1 1 d . . . . .
N005 N 0.3562(2) 0.2353(3) 0.40036(14) 0.0240(4) Uani 1 1 d . . . . .
C006 C 0.6175(2) 0.2217(3) 0.11781(16) 0.0187(5) Uani 1 1 d . . . . .
C007 C 0.3161(2) 0.6105(3) 0.16991(15) 0.0179(5) Uani 1 1 d . . . . .
C008 C 0.4275(2) 0.3696(3) 0.27367(16) 0.0188(5) Uani 1 1 d . . . . .
C009 C 0.3129(3) 0.3263(3) 0.31455(17) 0.0218(5) Uani 1 1 d . . . . .
H009 H 0.219294 0.354529 0.288084 0.026 Uiso 1 1 calc R U . . .
C00A C 0.5508(3) 0.3026(3) 0.33840(16) 0.0193(5) Uani 1 1 d . . . . .
C00B C 0.5007(3) 0.2198(3) 0.41715(17) 0.0226(5) Uani 1 1 d . . . . .
C00C C 0.8042(2) 0.5689(3) 0.29576(15) 0.0215(5) Uani 1 1 d . . . . .
H00C H 0.733055 0.639985 0.308793 0.026 Uiso 1 1 calc R U . . .
C00D C 0.6655(2) 0.3978(3) 0.15548(16) 0.0172(5) Uani 1 1 d . . . . .
C00E C 0.2765(3) 0.8943(3) 0.22331(18) 0.0255(5) Uani 1 1 d . . . . .
H00E H 0.307730 0.988932 0.261208 0.031 Uiso 1 1 calc R U . . .
C00F C 0.4119(2) 0.4572(3) 0.17451(15) 0.0179(4) Uani 1 1 d . . . . .
H00F H 0.369122 0.378082 0.122538 0.022 Uiso 1 1 calc R U . . .
C00G C 0.1825(2) 0.6128(3) 0.10959(17) 0.0215(5) Uani 1 1 d . . . . .
H00G H 0.150833 0.518644 0.071350 0.026 Uiso 1 1 calc R U . . .
C00H C 0.3612(2) 0.7523(3) 0.22705(17) 0.0224(5) Uani 1 1 d . . . . .
H00H H 0.449974 0.751657 0.268542 0.027 Uiso 1 1 calc R U . . .
C00I C 0.6972(3) 0.3030(3) 0.33876(17) 0.0204(5) Uani 1 1 d . . . . .
C00J C 0.7549(2) 0.4618(3) 0.08099(17) 0.0214(5) Uani 1 1 d . . . . .
H00A H 0.698704 0.458786 0.015209 0.032 Uiso 1 1 calc R U . . .
H00B H 0.836630 0.391002 0.084064 0.032 Uiso 1 1 calc R U . . .
H00D H 0.784843 0.575467 0.097380 0.032 Uiso 1 1 calc R U . . .
C00K C 0.7618(2) 0.3926(3) 0.26047(16) 0.0181(5) Uani 1 1 d . . . . .
H00K H 0.848701 0.331919 0.254591 0.022 Uiso 1 1 calc R U . . .
C00L C 0.5914(3) 0.1407(3) 0.49519(18) 0.0277(5) Uani 1 1 d . . . . .
H00L H 0.556808 0.087829 0.546059 0.033 Uiso 1 1 calc R U . . .
C00M C 0.1437(3) 0.8919(3) 0.16156(19) 0.0249(5) Uani 1 1 d . . . . .
C00N C 0.7859(3) 0.2238(4) 0.41662(18) 0.0267(5) Uani 1 1 d . . . . .
H00N H 0.883070 0.223198 0.417995 0.032 Uiso 1 1 calc R U . . .
C00O C 0.6690(3) -0.0682(3) 0.1256(2) 0.0275(5) Uani 1 1 d . . . . .
H00I H 0.672423 -0.074481 0.056379 0.041 Uiso 1 1 calc R U . . .
H00J H 0.575435 -0.096898 0.135046 0.041 Uiso 1 1 calc R U . . .
H00M H 0.736391 -0.145801 0.161866 0.041 Uiso 1 1 calc R U . . .
C00P C 0.0950(2) 0.7537(4) 0.10533(18) 0.0247(5) Uani 1 1 d . . . . .
H00P H 0.005220 0.753963 0.065142 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.7337(3) 0.1441(4) 0.49381(18) 0.0316(6) Uani 1 1 d . . . . .
H00Q H 0.797022 0.092736 0.544893 0.038 Uiso 1 1 calc R U . . .
C00R C 0.9343(3) 0.6300(4) 0.30954(19) 0.0294(6) Uani 1 1 d . . . . .
H00O H 1.008410 0.562822 0.297317 0.035 Uiso 1 1 calc R U . . .
H00R H 0.951923 0.740257 0.331486 0.035 Uiso 1 1 calc R U . . .
C00S C 0.2641(3) 0.1740(4) 0.4650(2) 0.0368(7) Uani 1 1 d . . . . .
H00S H 0.270041 0.248279 0.520768 0.055 Uiso 1 1 calc R U . . .
H00T H 0.293439 0.062834 0.487939 0.055 Uiso 1 1 calc R U . . .
H00U H 0.168032 0.170266 0.429038 0.055 Uiso 1 1 calc R U . . .
H004 H 0.529(3) 0.564(4) 0.098(2) 0.028(7) Uiso 1 1 d . . . . .


_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
Cl01 C00M 1.750(3) . ?
O002 C006 1.329(3) . ?
O002 C00O 1.441(3) . ?
O003 C006 1.216(3) . ?
N004 C00D 1.462(3) . ?
N004 C00F 1.473(3) . ?
N004 H004 0.82(3) . ?
N005 C009 1.378(3) . ?
N005 C00B 1.368(3) . ?
N005 C00S 1.453(3) . ?
C006 C00D 1.530(3) . ?
C007 C00F 1.518(3) . ?
C007 C00G 1.388(3) . ?
C007 C00H 1.393(3) . ?
C008 C009 1.373(3) . ?
C008 C00A 1.439(3) . ?
C008 C00F 1.512(3) . ?
C009 H009 0.9300 . ?
C00A C00B 1.427(3) . ?
C00A C00I 1.405(3) . ?
C00B C00L 1.394(3) . ?
C00C H00C 0.9300 . ?
C00C C00K 1.511(3) . ?
C00C C00R 1.320(4) . ?
C00D C00J 1.543(3) . ?
C00D C00K 1.558(3) . ?
C00E H00E 0.9300 . ?
C00E C00H 1.385(3) . ?
C00E C00M 1.390(4) . ?
C00F H00F 0.9800 . ?
C00G H00G 0.9300 . ?
C00G C00P 1.393(4) . ?
C00H H00H 0.9300 . ?
C00I C00K 1.519(3) . ?
C00I C00N 1.384(3) . ?
C00J H00A 0.9600 . ?
C00J H00B 0.9600 . ?
C00J H00D 0.9600 . ?
C00K H00K 0.9800 . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.371(4) . ?
C00M C00P 1.371(4) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.408(4) . ?
C00O H00I 0.9600 . ?
C00O H00J 0.9600 . ?
C00O H00M 0.9600 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R H00O 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9600 . ?
C00S H00T 0.9600 . ?
C00S H00U 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
C006 O002 C00O 116.08(18) . . ?
C00D N004 C00F 120.17(19) . . ?
C00D N004 H004 111(2) . . ?
C00F N004 H004 106(2) . . ?
C009 N005 C00S 125.5(2) . . ?
C00B N005 C009 108.71(19) . . ?
C00B N005 C00S 125.8(2) . . ?
O002 C006 C00D 112.85(18) . . ?
O003 C006 O002 123.4(2) . . ?
O003 C006 C00D 123.7(2) . . ?
C00G C007 C00F 121.2(2) . . ?
C00G C007 C00H 118.5(2) . . ?
C00H C007 C00F 120.23(19) . . ?
C009 C008 C00A 106.5(2) . . ?
C009 C008 C00F 122.4(2) . . ?
C00A C008 C00F 130.9(2) . . ?
N005 C009 H009 124.8 . . ?
C008 C009 N005 110.3(2) . . ?
C008 C009 H009 124.8 . . ?
C00B C00A C008 106.3(2) . . ?
C00I C00A C008 134.8(2) . . ?
C00I C00A C00B 118.8(2) . . ?
N005 C00B C00A 108.1(2) . . ?
N005 C00B C00L 129.3(2) . . ?
C00L C00B C00A 122.6(2) . . ?
C00K C00C H00C 117.4 . . ?
C00R C00C H00C 117.4 . . ?
C00R C00C C00K 125.1(2) . . ?
N004 C00D C006 113.31(18) . . ?
N004 C00D C00J 107.23(19) . . ?
N004 C00D C00K 111.09(17) . . ?
C006 C00D C00J 104.23(18) . . ?
C006 C00D C00K 112.07(19) . . ?
C00J C00D C00K 108.45(18) . . ?
C00H C00E H00E 120.8 . . ?
C00H C00E C00M 118.4(2) . . ?
C00M C00E H00E 120.8 . . ?
N004 C00F C007 107.00(19) . . ?
N004 C00F C008 113.06(18) . . ?
N004 C00F H00F 108.5 . . ?
C007 C00F H00F 108.5 . . ?
C008 C00F C007 111.12(17) . . ?
C008 C00F H00F 108.5 . . ?
C007 C00G H00G 119.4 . . ?
C007 C00G C00P 121.1(2) . . ?
C00P C00G H00G 119.4 . . ?
C007 C00H H00H 119.3 . . ?
C00E C00H C007 121.3(2) . . ?
C00E C00H H00H 119.3 . . ?
C00A C00I C00K 123.0(2) . . ?
C00N C00I C00A 117.9(2) . . ?
C00N C00I C00K 119.0(2) . . ?
C00D C00J H00A 109.5 . . ?
C00D C00J H00B 109.5 . . ?
C00D C00J H00D 109.5 . . ?
H00A C00J H00B 109.5 . . ?
H00A C00J H00D 109.5 . . ?
H00B C00J H00D 109.5 . . ?
C00C C00K C00D 110.37(18) . . ?
C00C C00K C00I 109.11(18) . . ?
C00C C00K H00K 107.5 . . ?
C00D C00K H00K 107.5 . . ?
C00I C00K C00D 114.71(19) . . ?
C00I C00K H00K 107.5 . . ?
C00B C00L H00L 121.4 . . ?
C00Q C00L C00B 117.2(2) . . ?
C00Q C00L H00L 121.4 . . ?
C00E C00M Cl01 119.1(2) . . ?
C00P C00M Cl01 118.95(19) . . ?
C00P C00M C00E 121.9(2) . . ?
C00I C00N H00N 119.0 . . ?
C00I C00N C00Q 122.1(2) . . ?
C00Q C00N H00N 119.0 . . ?
O002 C00O H00I 109.5 . . ?
O002 C00O H00J 109.5 . . ?
O002 C00O H00M 109.5 . . ?
H00I C00O H00J 109.5 . . ?
H00I C00O H00M 109.5 . . ?
H00J C00O H00M 109.5 . . ?
C00G C00P H00P 120.7 . . ?
C00M C00P C00G 118.7(2) . . ?
C00M C00P H00P 120.7 . . ?
C00L C00Q C00N 121.3(2) . . ?
C00L C00Q H00Q 119.3 . . ?
C00N C00Q H00Q 119.3 . . ?
C00C C00R H00O 120.0 . . ?
C00C C00R H00R 120.0 . . ?
H00O C00R H00R 120.0 . . ?
N005 C00S H00S 109.5 . . ?
N005 C00S H00T 109.5 . . ?
N005 C00S H00U 109.5 . . ?
H00S C00S H00T 109.5 . . ?
H00S C00S H00U 109.5 . . ?
H00T C00S H00U 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
Cl01 C00M C00P C00G 179.04(18) . . . . ?
O002 C006 C00D N004 -149.76(18) . . . . ?
O002 C006 C00D C00J 94.0(2) . . . . ?
O002 C006 C00D C00K -23.1(3) . . . . ?
O003 C006 C00D N004 33.6(3) . . . . ?
O003 C006 C00D C00J -82.6(3) . . . . ?
O003 C006 C00D C00K 160.3(2) . . . . ?
N004 C00D C00K C00C -50.9(2) . . . . ?
N004 C00D C00K C00I 72.8(2) . . . . ?
N005 C00B C00L C00Q -180.0(3) . . . . ?
C006 C00D C00K C00C -178.79(18) . . . . ?
C006 C00D C00K C00I -55.1(3) . . . . ?
C007 C00G C00P C00M 0.5(4) . . . . ?
C008 C00A C00B N005 0.4(3) . . . . ?
C008 C00A C00B C00L -179.4(2) . . . . ?
C008 C00A C00I C00K 2.2(4) . . . . ?
C008 C00A C00I C00N 179.5(3) . . . . ?
C009 N005 C00B C00A -0.7(3) . . . . ?
C009 N005 C00B C00L 179.0(3) . . . . ?
C009 C008 C00A C00B 0.1(3) . . . . ?
C009 C008 C00A C00I -179.9(3) . . . . ?
C009 C008 C00F N004 170.6(2) . . . . ?
C009 C008 C00F C007 50.3(3) . . . . ?
C00A C008 C009 N005 -0.5(3) . . . . ?
C00A C008 C00F N004 -15.4(3) . . . . ?
C00A C008 C00F C007 -135.8(2) . . . . ?
C00A C00B C00L C00Q -0.3(4) . . . . ?
C00A C00I C00K C00C 92.4(3) . . . . ?
C00A C00I C00K C00D -32.0(3) . . . . ?
C00A C00I C00N C00Q 0.1(4) . . . . ?
C00B N005 C009 C008 0.8(3) . . . . ?
C00B C00A C00I C00K -177.8(2) . . . . ?
C00B C00A C00I C00N -0.6(3) . . . . ?
C00B C00L C00Q C00N -0.2(4) . . . . ?
C00D N004 C00F C007 177.46(18) . . . . ?
C00D N004 C00F C008 54.8(3) . . . . ?
C00E C00M C00P C00G -0.9(4) . . . . ?
C00F N004 C00D C006 36.2(3) . . . . ?
C00F N004 C00D C00J 150.69(19) . . . . ?
C00F N004 C00D C00K -91.0(2) . . . . ?
C00F C007 C00G C00P -179.9(2) . . . . ?
C00F C007 C00H C00E 179.3(2) . . . . ?
C00F C008 C009 N005 174.7(2) . . . . ?
C00F C008 C00A C00B -174.6(2) . . . . ?
C00F C008 C00A C00I 5.4(5) . . . . ?
C00G C007 C00F N004 125.7(2) . . . . ?
C00G C007 C00F C008 -110.4(2) . . . . ?
C00G C007 C00H C00E -1.0(3) . . . . ?
C00H C007 C00F N004 -54.5(2) . . . . ?
C00H C007 C00F C008 69.3(3) . . . . ?
C00H C007 C00G C00P 0.4(3) . . . . ?
C00H C00E C00M Cl01 -179.61(19) . . . . ?
C00H C00E C00M C00P 0.3(4) . . . . ?
C00I C00A C00B N005 -179.6(2) . . . . ?
C00I C00A C00B C00L 0.7(4) . . . . ?
C00I C00N C00Q C00L 0.3(4) . . . . ?
C00J C00D C00K C00C 66.7(2) . . . . ?
C00J C00D C00K C00I -169.58(19) . . . . ?
C00K C00I C00N C00Q 177.5(2) . . . . ?
C00M C00E C00H C007 0.6(4) . . . . ?
C00N C00I C00K C00C -84.8(3) . . . . ?
C00N C00I C00K C00D 150.8(2) . . . . ?
C00O O002 C006 O003 -0.3(3) . . . . ?
C00O O002 C006 C00D -176.89(19) . . . . ?
C00R C00C C00K C00D -113.0(2) . . . . ?
C00R C00C C00K C00I 120.1(3) . . . . ?
C00S N005 C009 C008 177.7(2) . . . . ?
C00S N005 C00B C00A -177.6(2) . . . . ?
C00S N005 C00B C00L 2.1(4) . . . . ?

_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 2.031
_oxdiff_exptl_absorpt_empirical_full_min 0.583
####################################################################### 
# 
# 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_xl-9-104
_database_code_depnum_ccdc_archive 'CCDC 2090371'
loop_
_audit_author_name
_audit_author_address
'Chun-Jiang Wang'
;Wuhan University
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2021-04-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H23 Cl N2 O2)'
_chemical_formula_sum            'C46 H46 Cl2 N4 O4'
_chemical_formula_weight         789.77
_chemical_absolute_configuration ad
_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'
N N 0.0311 0.0180 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.29920(10)
_cell_length_b                   18.0846(2)
_cell_length_c                   24.7440(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4161.26(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23801
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5640
_cell_measurement_theta_min      4.3230
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.939
_diffrn_reflns_theta_min         3.027
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  28.00   0.50    0.50    --    0.00 -82.00-120.00  120
  2  ω    -14.00  12.00   0.50    0.50    --    0.00 -82.00 120.00   52
  3  ω    -43.00  12.00   0.50    0.50    --    0.00 -77.00 150.00  110
  4  ω    -46.00  27.00   0.50    0.50    --    0.00 -77.00  60.00  146
  5  ω    -89.00   0.00   0.50    0.50    --    0.00 -19.00-150.00  178
  6  ω     49.00  79.00   0.50    0.50    --    0.00  38.00   0.00   60
  7  ω     81.00 183.00   0.50    2.00    --   94.60  45.00 -30.00  204
  8  ω      6.00 108.00   0.50    2.00    --   94.60 -61.00-120.00  204
  9  ω     11.00 109.00   0.50    2.00    --   94.60 -61.00 120.00  196
 10  ω     48.00  74.00   0.50    2.00    --   94.60 -30.00-150.00   52
 11  ω      5.00 122.00   0.50    2.00    --   94.60 -82.00-120.00  234
 12  ω    137.00 163.00   0.50    2.00    --   94.60  45.00 150.00   52
 13  ω     78.00 183.00   0.50    2.00    --   94.60  30.00 120.00  210
 14  ω     83.00 169.00   0.50    2.00    --   94.60  45.00   0.00  172
 15  ω     95.00 183.00   0.50    2.00    --   94.60  15.00  90.00  176
 16  ω     92.00 124.00   0.50    2.00    --   94.60  77.00  30.00   64
 17  ω    109.00 134.00   0.50    2.00    --   94.60  45.00 150.00   50
 18  ω      6.00 103.00   0.50    2.00    --   94.60 -45.00 120.00  194
 19  ω    112.00 158.00   0.50    2.00    --   94.60  45.00 -90.00   92
 20  ω      6.00  31.00   0.50    2.00    --   94.60 -30.00-150.00   50
 21  ω     80.00 136.00   0.50    2.00    --   94.60  45.00 -60.00  112
 22  ω     82.00 109.00   0.50    2.00    --   94.60  77.00-120.00   54
 23  ω     49.00 102.00   0.50    2.00    --   94.60 -30.00-120.00  106
;
_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      -0.0426780000
_diffrn_orient_matrix_UB_12      0.0152685000
_diffrn_orient_matrix_UB_13      -0.0590675000
_diffrn_orient_matrix_UB_21      0.0726213000
_diffrn_orient_matrix_UB_22      -0.0727244000
_diffrn_orient_matrix_UB_23      -0.0174654000
_diffrn_orient_matrix_UB_31      -0.1427195000
_diffrn_orient_matrix_UB_32      -0.0416747000
_diffrn_orient_matrix_UB_33      0.0088633000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                8054
_reflns_number_total             8320
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 3378 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.030
_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)+(0.0737P)²+1.3139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N009(H009), N00A(H00A)
2.b Ternary CH refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00Y(H00Y), C013(H013)
2.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00K(H00K), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U),
 C00X(H00X), C00Z(H00Z), C011(H011), C012(H012), C014(H014), C016(H016),
 C017(H017), C018(H018), C01B(H01M), C01C(H01N), C01F(H01I), C01G(H01R)
2.d X=CH2 refined with riding coordinates:
 C01A(H01D,H01E), C01I(H01V,H01W)
2.e Idealised Me refined as rotating group:
 C019(H01A,H01B,H01C), C01D(H01O,H01P,H01Q), C01E(H01F,H01G,H01H), C01H(H01S,
 H01T,H01U), C01J(H01J,H01K,H01L), C01K(H01X,H01Y,H)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl01 Cl 0.60577(9) 0.38857(5) -0.20819(3) 0.0380(2) Uani 1 1 d . . . . .
Cl02 Cl 1.07555(8) 0.63073(5) -0.20660(3) 0.03754(19) Uani 1 1 d . . . . .
O003 O 1.1840(2) 0.54636(10) 0.19700(7) 0.0242(4) Uani 1 1 d . . . . .
O004 O 0.5649(2) 0.45431(10) 0.19448(7) 0.0246(4) Uani 1 1 d . . . . .
O005 O 0.6388(2) 0.50697(10) 0.11787(8) 0.0302(5) Uani 1 1 d . . . . .
O006 O 1.1400(3) 0.49571(10) 0.11670(9) 0.0361(5) Uani 1 1 d . . . . .
N007 N 0.6321(3) 0.12434(12) 0.03463(9) 0.0235(5) Uani 1 1 d . . . . .
N008 N 1.0669(2) 0.87601(12) 0.03430(9) 0.0232(5) Uani 1 1 d . . . . .
N009 N 0.6223(2) 0.38114(12) 0.06147(8) 0.0218(4) Uani 1 1 d . . . . .
H009 H 0.653726 0.424833 0.054526 0.026 Uiso 1 1 d R U . . .
N00A N 1.1428(3) 0.62524(13) 0.06396(9) 0.0276(5) Uani 1 1 d . . . . .
H00A H 1.132689 0.579748 0.054561 0.033 Uiso 1 1 d R U . . .
C00B C 1.0517(3) 0.65456(13) -0.02565(10) 0.0196(5) Uani 1 1 d . . . . .
C00C C 0.6767(3) 0.34352(13) -0.03054(10) 0.0186(5) Uani 1 1 d . . . . .
C00D C 1.0596(3) 0.78606(13) 0.09681(10) 0.0178(5) Uani 1 1 d . . . . .
C00E C 0.6743(3) 0.21493(13) 0.09483(10) 0.0179(5) Uani 1 1 d . . . . .
C00F C 1.0666(3) 0.86344(14) 0.08904(11) 0.0209(5) Uani 1 1 d . . . . .
C00G C 0.6913(3) 0.19797(15) 0.19016(10) 0.0216(5) Uani 1 1 d . . . . .
H00G H 0.704956 0.217077 0.224677 0.026 Uiso 1 1 calc R U . . .
C00H C 1.0574(3) 0.75605(14) 0.14913(10) 0.0196(5) Uani 1 1 d . . . . .
C00I C 0.7113(3) 0.32839(14) 0.15320(10) 0.0184(5) Uani 1 1 d . . . . .
H00I H 0.690630 0.338621 0.191309 0.022 Uiso 1 1 calc R U . . .
C00J C 0.6938(3) 0.24584(14) 0.14626(10) 0.0183(5) Uani 1 1 d . . . . .
C00K C 1.0617(3) 0.80906(14) 0.00786(11) 0.0211(5) Uani 1 1 d . . . . .
H00K H 1.061529 0.803222 -0.029481 0.025 Uiso 1 1 calc R U . . .
C00L C 1.0570(3) 0.75209(13) 0.04460(10) 0.0180(5) Uani 1 1 d . . . . .
C00M C 0.7027(3) 0.32697(13) 0.02905(10) 0.0186(5) Uani 1 1 d . . . . .
H00M H 0.805348 0.334394 0.036287 0.022 Uiso 1 1 calc R U . . .
C00N C 1.1603(3) 0.54985(14) 0.14410(10) 0.0216(5) Uani 1 1 d . . . . .
C00O C 0.6028(3) 0.45257(14) 0.14264(10) 0.0197(5) Uani 1 1 d . . . . .
C00P C 0.6500(3) 0.13813(14) 0.08870(11) 0.0205(5) Uani 1 1 d . . . . .
C00Q C 0.5412(3) 0.36307(14) -0.04967(11) 0.0214(5) Uani 1 1 d . . . . .
H00Q H 0.464396 0.366601 -0.025728 0.026 Uiso 1 1 calc R U . . .
C00R C 0.5197(3) 0.37736(15) -0.10433(11) 0.0242(5) Uani 1 1 d . . . . .
H00R H 0.429227 0.390795 -0.117020 0.029 Uiso 1 1 calc R U . . .
C00S C 0.8627(3) 0.35690(14) 0.14319(10) 0.0221(5) Uani 1 1 d . . . . .
H00S H 0.872604 0.407501 0.137611 0.026 Uiso 1 1 calc R U . . .
C00T C 0.5976(3) 0.37364(13) 0.11985(10) 0.0186(5) Uani 1 1 d . . . . .
C00U C 1.0744(3) 0.91269(14) 0.13275(11) 0.0246(5) Uani 1 1 d . . . . .
H00U H 1.079661 0.963539 0.127503 0.029 Uiso 1 1 calc R U . . .
C00V C 0.6672(3) 0.24766(14) 0.04214(10) 0.0188(5) Uani 1 1 d . . . . .
C00W C 1.0673(3) 0.63748(14) -0.13637(10) 0.0229(5) Uani 1 1 d . . . . .
C00X C 0.6688(3) 0.12138(15) 0.18404(11) 0.0240(5) Uani 1 1 d . . . . .
H00X H 0.669113 0.091103 0.214417 0.029 Uiso 1 1 calc R U . . .
C00Y C 1.0475(3) 0.67316(14) 0.15670(10) 0.0203(5) Uani 1 1 d . . . . .
H00Y H 1.070318 0.663798 0.194755 0.024 Uiso 1 1 calc R U . . .
C00Z C 0.6420(3) 0.19045(14) 0.00679(11) 0.0220(5) Uani 1 1 d . . . . .
H00Z H 0.632877 0.195488 -0.030457 0.026 Uiso 1 1 calc R U . . .
C010 C 1.1626(3) 0.62994(14) 0.12305(10) 0.0212(5) Uani 1 1 d . . . . .
C011 C 1.0645(3) 0.80513(15) 0.19228(11) 0.0236(5) Uani 1 1 d . . . . .
H011 H 1.062930 0.786827 0.227399 0.028 Uiso 1 1 calc R U . . .
C012 C 1.1840(3) 0.64538(15) -0.05070(11) 0.0235(5) Uani 1 1 d . . . . .
H012 H 1.267539 0.645133 -0.030066 0.028 Uiso 1 1 calc R U . . .
C013 C 1.0383(3) 0.67095(14) 0.03441(10) 0.0204(5) Uani 1 1 d . . . . .
H013 H 0.941492 0.656763 0.046112 0.024 Uiso 1 1 calc R U . . .
C014 C 1.1925(3) 0.63657(15) -0.10631(11) 0.0248(6) Uani 1 1 d . . . . .
H014 H 1.281078 0.630144 -0.123087 0.030 Uiso 1 1 calc R U . . .
C015 C 0.6344(3) 0.37131(15) -0.13948(10) 0.0235(5) Uani 1 1 d . . . . .
C016 C 0.6462(3) 0.09031(14) 0.13336(11) 0.0229(5) Uani 1 1 d . . . . .
H016 H 0.629261 0.039946 0.129223 0.028 Uiso 1 1 calc R U . . .
C017 C 1.0740(3) 0.88226(15) 0.18386(11) 0.0262(6) Uani 1 1 d . . . . .
H017 H 1.080067 0.913424 0.213671 0.031 Uiso 1 1 calc R U . . .
C018 C 0.7886(3) 0.33671(16) -0.06723(11) 0.0256(6) Uani 1 1 d . . . . .
H018 H 0.878894 0.322488 -0.054862 0.031 Uiso 1 1 calc R U . . .
C019 C 0.4448(3) 0.34320(15) 0.12963(11) 0.0242(5) Uani 1 1 d . . . . .
H01A H 0.375209 0.378613 0.117360 0.036 Uiso 1 1 calc R U . . .
H01B H 0.431372 0.334278 0.167544 0.036 Uiso 1 1 calc R U . . .
H01C H 0.432850 0.297763 0.110086 0.036 Uiso 1 1 calc R U . . .
C01A C 0.9808(3) 0.31737(16) 0.14161(13) 0.0294(6) Uani 1 1 d . . . . .
H01D H 0.976596 0.266514 0.146942 0.035 Uiso 1 1 calc R U . . .
H01E H 1.068762 0.340187 0.135159 0.035 Uiso 1 1 calc R U . . .
C01B C 0.8978(3) 0.64257(15) 0.14770(11) 0.0243(5) Uani 1 1 d . . . . .
H01M H 0.890717 0.592488 0.139578 0.029 Uiso 1 1 calc R U . . .
C01C C 0.9342(3) 0.64570(17) -0.11263(12) 0.0283(6) Uani 1 1 d . . . . .
H01N H 0.850862 0.645807 -0.133414 0.034 Uiso 1 1 calc R U . . .
C01D C 1.3141(3) 0.66084(15) 0.13435(12) 0.0265(6) Uani 1 1 d . . . . .
H01O H 1.384954 0.627868 0.119666 0.040 Uiso 1 1 calc R U . . .
H01P H 1.328084 0.665317 0.172656 0.040 Uiso 1 1 calc R U . . .
H01Q H 1.323697 0.708587 0.117783 0.040 Uiso 1 1 calc R U . . .
C01E C 0.5786(3) 0.52488(15) 0.22136(11) 0.0271(6) Uani 1 1 d . . . . .
H01F H 0.509860 0.558962 0.206597 0.041 Uiso 1 1 calc R U . . .
H01G H 0.673942 0.543827 0.216032 0.041 Uiso 1 1 calc R U . . .
H01H H 0.560959 0.518734 0.259329 0.041 Uiso 1 1 calc R U . . .
C01F C 0.7694(3) 0.35055(17) -0.12193(12) 0.0288(6) Uani 1 1 d . . . . .
H01I H 0.845492 0.345974 -0.146109 0.035 Uiso 1 1 calc R U . . .
C01G C 0.9277(3) 0.65383(16) -0.05688(12) 0.0271(6) Uani 1 1 d . . . . .
H01R H 0.838668 0.658867 -0.040162 0.033 Uiso 1 1 calc R U . . .
C01H C 1.1785(3) 0.47319(15) 0.22057(11) 0.0264(6) Uani 1 1 d . . . . .
H01S H 1.258034 0.444400 0.207523 0.040 Uiso 1 1 calc R U . . .
H01T H 1.089955 0.449592 0.210607 0.040 Uiso 1 1 calc R U . . .
H01U H 1.184018 0.477036 0.259207 0.040 Uiso 1 1 calc R U . . .
C01I C 0.7773(3) 0.67991(17) 0.15027(13) 0.0339(7) Uani 1 1 d . . . . .
H01V H 0.778946 0.730152 0.158265 0.041 Uiso 1 1 calc R U . . .
H01W H 0.690098 0.656190 0.144093 0.041 Uiso 1 1 calc R U . . .
C01J C 0.5965(4) 0.05302(16) 0.01133(13) 0.0399(8) Uani 1 1 d . . . . .
H01J H 0.668875 0.017597 0.021076 0.060 Uiso 1 1 calc R U . . .
H01K H 0.592182 0.057309 -0.027306 0.060 Uiso 1 1 calc R U . . .
H01L H 0.504855 0.036965 0.024807 0.060 Uiso 1 1 calc R U . . .
C01K C 1.0732(4) 0.94820(16) 0.00875(13) 0.0392(8) Uani 1 1 d . . . . .
H01X H 0.988613 0.975904 0.017915 0.059 Uiso 1 1 calc R U . . .
H01Y H 1.078332 0.942251 -0.029752 0.059 Uiso 1 1 calc R U . . .
H H 1.156934 0.974183 0.021206 0.059 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
Cl01 C015 1.749(3) . ?
Cl02 C00W 1.744(3) . ?
O003 C00N 1.329(3) . ?
O003 C01H 1.447(3) . ?
O004 C00O 1.331(3) . ?
O004 C01E 1.445(3) . ?
O005 C00O 1.206(3) . ?
O006 C00N 1.206(3) . ?
N007 C00P 1.371(3) . ?
N007 C00Z 1.383(3) . ?
N007 C01J 1.451(3) . ?
N008 C00F 1.374(3) . ?
N008 C00K 1.377(3) . ?
N008 C01K 1.452(3) . ?
N009 H009 0.8598 . ?
N009 C00M 1.471(3) . ?
N009 C00T 1.469(3) . ?
N00A H00A 0.8600 . ?
N00A C010 1.476(3) . ?
N00A C013 1.470(3) . ?
C00B C012 1.388(4) . ?
C00B C013 1.520(3) . ?
C00B C01G 1.388(4) . ?
C00C C00M 1.524(3) . ?
C00C C00Q 1.392(4) . ?
C00C C018 1.386(4) . ?
C00D C00F 1.414(3) . ?
C00D C00H 1.404(3) . ?
C00D C00L 1.431(3) . ?
C00E C00J 1.402(3) . ?
C00E C00P 1.415(3) . ?
C00E C00V 1.433(3) . ?
C00F C00U 1.403(4) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.389(4) . ?
C00G C00X 1.409(4) . ?
C00H C00Y 1.513(3) . ?
C00H C011 1.390(4) . ?
C00I H00I 0.9800 . ?
C00I C00J 1.512(3) . ?
C00I C00S 1.520(3) . ?
C00I C00T 1.571(3) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.375(3) . ?
C00L C013 1.499(3) . ?
C00M H00M 0.9800 . ?
C00M C00V 1.507(3) . ?
C00N C010 1.539(3) . ?
C00O C00T 1.535(3) . ?
C00P C016 1.404(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.391(4) . ?
C00R H00R 0.9300 . ?
C00R C015 1.381(4) . ?
C00S H00S 0.9300 . ?
C00S C01A 1.311(4) . ?
C00T C019 1.543(4) . ?
C00U H00U 0.9300 . ?
C00U C017 1.379(4) . ?
C00V C00Z 1.375(3) . ?
C00W C014 1.382(4) . ?
C00W C01C 1.378(4) . ?
C00X H00X 0.9300 . ?
C00X C016 1.390(4) . ?
C00Y H00Y 0.9800 . ?
C00Y C010 1.565(3) . ?
C00Y C01B 1.515(4) . ?
C00Z H00Z 0.9300 . ?
C010 C01D 1.542(4) . ?
C011 H011 0.9300 . ?
C011 C017 1.413(4) . ?
C012 H012 0.9300 . ?
C012 C014 1.387(4) . ?
C013 H013 0.9800 . ?
C014 H014 0.9300 . ?
C015 C01F 1.381(4) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01F 1.388(4) . ?
C019 H01A 0.9600 . ?
C019 H01B 0.9600 . ?
C019 H01C 0.9600 . ?
C01A H01D 0.9300 . ?
C01A H01E 0.9300 . ?
C01B H01M 0.9300 . ?
C01B C01I 1.310(4) . ?
C01C H01N 0.9300 . ?
C01C C01G 1.389(4) . ?
C01D H01O 0.9600 . ?
C01D H01P 0.9600 . ?
C01D H01Q 0.9600 . ?
C01E H01F 0.9600 . ?
C01E H01G 0.9600 . ?
C01E H01H 0.9600 . ?
C01F H01I 0.9300 . ?
C01G H01R 0.9300 . ?
C01H H01S 0.9600 . ?
C01H H01T 0.9600 . ?
C01H H01U 0.9600 . ?
C01I H01V 0.9300 . ?
C01I H01W 0.9300 . ?
C01J H01J 0.9600 . ?
C01J H01K 0.9600 . ?
C01J H01L 0.9600 . ?
C01K H01X 0.9600 . ?
C01K H01Y 0.9600 . ?
C01K H 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
C00N O003 C01H 115.8(2) . . ?
C00O O004 C01E 116.2(2) . . ?
C00P N007 C00Z 108.7(2) . . ?
C00P N007 C01J 125.2(2) . . ?
C00Z N007 C01J 125.9(2) . . ?
C00F N008 C00K 108.8(2) . . ?
C00F N008 C01K 125.3(2) . . ?
C00K N008 C01K 125.8(2) . . ?
C00M N009 H009 109.3 . . ?
C00T N009 H009 109.5 . . ?
C00T N009 C00M 123.7(2) . . ?
C010 N00A H00A 109.7 . . ?
C013 N00A H00A 109.4 . . ?
C013 N00A C010 122.9(2) . . ?
C012 C00B C013 122.2(2) . . ?
C012 C00B C01G 119.1(2) . . ?
C01G C00B C013 118.6(2) . . ?
C00Q C00C C00M 121.5(2) . . ?
C018 C00C C00M 119.8(2) . . ?
C018 C00C C00Q 118.6(2) . . ?
C00F C00D C00L 107.6(2) . . ?
C00H C00D C00F 120.6(2) . . ?
C00H C00D C00L 131.8(2) . . ?
C00J C00E C00P 120.6(2) . . ?
C00J C00E C00V 131.8(2) . . ?
C00P C00E C00V 107.5(2) . . ?
N008 C00F C00D 107.3(2) . . ?
N008 C00F C00U 130.9(2) . . ?
C00U C00F C00D 121.7(2) . . ?
C00J C00G H00G 119.0 . . ?
C00J C00G C00X 122.1(2) . . ?
C00X C00G H00G 119.0 . . ?
C00D C00H C00Y 119.9(2) . . ?
C011 C00H C00D 117.4(2) . . ?
C011 C00H C00Y 122.7(2) . . ?
C00J C00I H00I 105.9 . . ?
C00J C00I C00S 114.6(2) . . ?
C00J C00I C00T 112.5(2) . . ?
C00S C00I H00I 105.9 . . ?
C00S C00I C00T 111.2(2) . . ?
C00T C00I H00I 105.9 . . ?
C00E C00J C00I 120.7(2) . . ?
C00G C00J C00E 117.3(2) . . ?
C00G C00J C00I 121.9(2) . . ?
N008 C00K H00K 124.9 . . ?
C00L C00K N008 110.2(2) . . ?
C00L C00K H00K 124.9 . . ?
C00D C00L C013 125.0(2) . . ?
C00K C00L C00D 105.9(2) . . ?
C00K C00L C013 128.8(2) . . ?
N009 C00M C00C 108.43(19) . . ?
N009 C00M H00M 107.7 . . ?
N009 C00M C00V 113.9(2) . . ?
C00C C00M H00M 107.7 . . ?
C00V C00M C00C 111.1(2) . . ?
C00V C00M H00M 107.7 . . ?
O003 C00N C010 112.1(2) . . ?
O006 C00N O003 122.8(2) . . ?
O006 C00N C010 125.2(2) . . ?
O004 C00O C00T 111.6(2) . . ?
O005 C00O O004 123.0(2) . . ?
O005 C00O C00T 125.5(2) . . ?
N007 C00P C00E 107.6(2) . . ?
N007 C00P C016 130.8(2) . . ?
C016 C00P C00E 121.6(2) . . ?
C00C C00Q H00Q 119.7 . . ?
C00R C00Q C00C 120.5(2) . . ?
C00R C00Q H00Q 119.7 . . ?
C00Q C00R H00R 120.4 . . ?
C015 C00R C00Q 119.1(2) . . ?
C015 C00R H00R 120.4 . . ?
C00I C00S H00S 116.7 . . ?
C01A C00S C00I 126.6(2) . . ?
C01A C00S H00S 116.7 . . ?
N009 C00T C00I 117.3(2) . . ?
N009 C00T C00O 105.69(19) . . ?
N009 C00T C019 109.3(2) . . ?
C00O C00T C00I 105.67(19) . . ?
C00O C00T C019 107.7(2) . . ?
C019 C00T C00I 110.6(2) . . ?
C00F C00U H00U 121.5 . . ?
C017 C00U C00F 117.0(2) . . ?
C017 C00U H00U 121.5 . . ?
C00E C00V C00M 125.4(2) . . ?
C00Z C00V C00E 106.0(2) . . ?
C00Z C00V C00M 128.1(2) . . ?
C014 C00W Cl02 119.9(2) . . ?
C01C C00W Cl02 118.2(2) . . ?
C01C C00W C014 121.9(2) . . ?
C00G C00X H00X 119.4 . . ?
C016 C00X C00G 121.1(2) . . ?
C016 C00X H00X 119.4 . . ?
C00H C00Y H00Y 106.1 . . ?
C00H C00Y C010 112.8(2) . . ?
C00H C00Y C01B 113.5(2) . . ?
C010 C00Y H00Y 106.1 . . ?
C01B C00Y H00Y 106.1 . . ?
C01B C00Y C010 111.6(2) . . ?
N007 C00Z H00Z 124.9 . . ?
C00V C00Z N007 110.2(2) . . ?
C00V C00Z H00Z 124.9 . . ?
N00A C010 C00N 106.2(2) . . ?
N00A C010 C00Y 118.1(2) . . ?
N00A C010 C01D 108.3(2) . . ?
C00N C010 C00Y 106.3(2) . . ?
C00N C010 C01D 107.0(2) . . ?
C01D C010 C00Y 110.3(2) . . ?
C00H C011 H011 119.3 . . ?
C00H C011 C017 121.3(3) . . ?
C017 C011 H011 119.3 . . ?
C00B C012 H012 119.8 . . ?
C014 C012 C00B 120.5(2) . . ?
C014 C012 H012 119.8 . . ?
N00A C013 C00B 108.8(2) . . ?
N00A C013 C00L 113.0(2) . . ?
N00A C013 H013 108.2 . . ?
C00B C013 H013 108.2 . . ?
C00L C013 C00B 110.2(2) . . ?
C00L C013 H013 108.2 . . ?
C00W C014 C012 119.0(2) . . ?
C00W C014 H014 120.5 . . ?
C012 C014 H014 120.5 . . ?
C00R C015 Cl01 118.7(2) . . ?
C00R C015 C01F 121.8(2) . . ?
C01F C015 Cl01 119.5(2) . . ?
C00P C016 H016 121.4 . . ?
C00X C016 C00P 117.2(2) . . ?
C00X C016 H016 121.4 . . ?
C00U C017 C011 122.0(3) . . ?
C00U C017 H017 119.0 . . ?
C011 C017 H017 119.0 . . ?
C00C C018 H018 119.1 . . ?
C00C C018 C01F 121.8(3) . . ?
C01F C018 H018 119.1 . . ?
C00T C019 H01A 109.5 . . ?
C00T C019 H01B 109.5 . . ?
C00T C019 H01C 109.5 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
C00S C01A H01D 120.0 . . ?
C00S C01A H01E 120.0 . . ?
H01D C01A H01E 120.0 . . ?
C00Y C01B H01M 116.9 . . ?
C01I C01B C00Y 126.2(3) . . ?
C01I C01B H01M 116.9 . . ?
C00W C01C H01N 120.9 . . ?
C00W C01C C01G 118.3(2) . . ?
C01G C01C H01N 120.9 . . ?
C010 C01D H01O 109.5 . . ?
C010 C01D H01P 109.5 . . ?
C010 C01D H01Q 109.5 . . ?
H01O C01D H01P 109.5 . . ?
H01O C01D H01Q 109.5 . . ?
H01P C01D H01Q 109.5 . . ?
O004 C01E H01F 109.5 . . ?
O004 C01E H01G 109.5 . . ?
O004 C01E H01H 109.5 . . ?
H01F C01E H01G 109.5 . . ?
H01F C01E H01H 109.5 . . ?
H01G C01E H01H 109.5 . . ?
C015 C01F C018 118.2(3) . . ?
C015 C01F H01I 120.9 . . ?
C018 C01F H01I 120.9 . . ?
C00B C01G C01C 121.2(2) . . ?
C00B C01G H01R 119.4 . . ?
C01C C01G H01R 119.4 . . ?
O003 C01H H01S 109.5 . . ?
O003 C01H H01T 109.5 . . ?
O003 C01H H01U 109.5 . . ?
H01S C01H H01T 109.5 . . ?
H01S C01H H01U 109.5 . . ?
H01T C01H H01U 109.5 . . ?
C01B C01I H01V 120.0 . . ?
C01B C01I H01W 120.0 . . ?
H01V C01I H01W 120.0 . . ?
N007 C01J H01J 109.5 . . ?
N007 C01J H01K 109.5 . . ?
N007 C01J H01L 109.5 . . ?
H01J C01J H01K 109.5 . . ?
H01J C01J H01L 109.5 . . ?
H01K C01J H01L 109.5 . . ?
N008 C01K H01X 109.5 . . ?
N008 C01K H01Y 109.5 . . ?
N008 C01K H 109.5 . . ?
H01X C01K H01Y 109.5 . . ?
H01X C01K H 109.5 . . ?
H01Y C01K H 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
Cl01 C015 C01F C018 -179.5(2) . . . . ?
Cl02 C00W C014 C012 177.1(2) . . . . ?
Cl02 C00W C01C C01G -177.7(2) . . . . ?
O003 C00N C010 N00A 177.1(2) . . . . ?
O003 C00N C010 C00Y -56.4(3) . . . . ?
O003 C00N C010 C01D 61.5(3) . . . . ?
O004 C00O C00T N009 172.5(2) . . . . ?
O004 C00O C00T C00I -62.4(3) . . . . ?
O004 C00O C00T C019 55.8(3) . . . . ?
O005 C00O C00T N009 -8.7(3) . . . . ?
O005 C00O C00T C00I 116.4(3) . . . . ?
O005 C00O C00T C019 -125.4(3) . . . . ?
O006 C00N C010 N00A -2.8(4) . . . . ?
O006 C00N C010 C00Y 123.8(3) . . . . ?
O006 C00N C010 C01D -118.3(3) . . . . ?
N007 C00P C016 C00X 180.0(3) . . . . ?
N008 C00F C00U C017 -179.0(3) . . . . ?
N008 C00K C00L C00D -0.1(3) . . . . ?
N008 C00K C00L C013 174.4(2) . . . . ?
N009 C00M C00V C00E -54.6(3) . . . . ?
N009 C00M C00V C00Z 135.3(3) . . . . ?
C00B C012 C014 C00W 0.4(4) . . . . ?
C00C C00M C00V C00E -177.4(2) . . . . ?
C00C C00M C00V C00Z 12.5(4) . . . . ?
C00C C00Q C00R C015 0.5(4) . . . . ?
C00C C018 C01F C015 -0.3(4) . . . . ?
C00D C00F C00U C017 -0.4(4) . . . . ?
C00D C00H C00Y C010 51.3(3) . . . . ?
C00D C00H C00Y C01B -76.9(3) . . . . ?
C00D C00H C011 C017 -0.2(4) . . . . ?
C00D C00L C013 N00A -54.0(3) . . . . ?
C00D C00L C013 C00B -176.0(2) . . . . ?
C00E C00P C016 C00X -0.7(4) . . . . ?
C00E C00V C00Z N007 0.4(3) . . . . ?
C00F N008 C00K C00L 0.4(3) . . . . ?
C00F C00D C00H C00Y 179.0(2) . . . . ?
C00F C00D C00H C011 -0.9(4) . . . . ?
C00F C00D C00L C00K -0.3(3) . . . . ?
C00F C00D C00L C013 -175.0(2) . . . . ?
C00F C00U C017 C011 -0.7(4) . . . . ?
C00G C00X C016 C00P 1.4(4) . . . . ?
C00H C00D C00F N008 -179.9(2) . . . . ?
C00H C00D C00F C00U 1.2(4) . . . . ?
C00H C00D C00L C00K -179.8(3) . . . . ?
C00H C00D C00L C013 5.4(4) . . . . ?
C00H C00Y C010 N00A -72.8(3) . . . . ?
C00H C00Y C010 C00N 168.1(2) . . . . ?
C00H C00Y C010 C01D 52.5(3) . . . . ?
C00H C00Y C01B C01I -21.4(4) . . . . ?
C00H C011 C017 C00U 1.0(4) . . . . ?
C00J C00E C00P N007 178.8(2) . . . . ?
C00J C00E C00P C016 -0.7(4) . . . . ?
C00J C00E C00V C00M 9.9(4) . . . . ?
C00J C00E C00V C00Z -178.2(3) . . . . ?
C00J C00G C00X C016 -0.8(4) . . . . ?
C00J C00I C00S C01A -16.6(4) . . . . ?
C00J C00I C00T N009 -77.4(3) . . . . ?
C00J C00I C00T C00O 165.2(2) . . . . ?
C00J C00I C00T C019 48.9(3) . . . . ?
C00K N008 C00F C00D -0.6(3) . . . . ?
C00K N008 C00F C00U 178.1(3) . . . . ?
C00K C00L C013 N00A 132.4(3) . . . . ?
C00K C00L C013 C00B 10.5(4) . . . . ?
C00L C00D C00F N008 0.5(3) . . . . ?
C00L C00D C00F C00U -178.3(2) . . . . ?
C00L C00D C00H C00Y -1.5(4) . . . . ?
C00L C00D C00H C011 178.6(3) . . . . ?
C00M N009 C00T C00I 27.2(3) . . . . ?
C00M N009 C00T C00O 144.6(2) . . . . ?
C00M N009 C00T C019 -99.7(3) . . . . ?
C00M C00C C00Q C00R -179.5(2) . . . . ?
C00M C00C C018 C01F 179.4(3) . . . . ?
C00M C00V C00Z N007 172.0(2) . . . . ?
C00P N007 C00Z C00V 0.4(3) . . . . ?
C00P C00E C00J C00G 1.3(4) . . . . ?
C00P C00E C00J C00I -176.5(2) . . . . ?
C00P C00E C00V C00M -172.9(2) . . . . ?
C00P C00E C00V C00Z -1.0(3) . . . . ?
C00Q C00C C00M N009 -41.1(3) . . . . ?
C00Q C00C C00M C00V 84.8(3) . . . . ?
C00Q C00C C018 C01F 1.6(4) . . . . ?
C00Q C00R C015 Cl01 179.4(2) . . . . ?
C00Q C00R C015 C01F 0.8(4) . . . . ?
C00R C015 C01F C018 -1.0(4) . . . . ?
C00S C00I C00J C00E -82.3(3) . . . . ?
C00S C00I C00J C00G 100.0(3) . . . . ?
C00S C00I C00T N009 52.7(3) . . . . ?
C00S C00I C00T C00O -64.8(2) . . . . ?
C00S C00I C00T C019 179.0(2) . . . . ?
C00T N009 C00M C00C 167.1(2) . . . . ?
C00T N009 C00M C00V 42.8(3) . . . . ?
C00T C00I C00J C00E 46.0(3) . . . . ?
C00T C00I C00J C00G -131.7(2) . . . . ?
C00T C00I C00S C01A -145.5(3) . . . . ?
C00V C00E C00J C00G 178.2(3) . . . . ?
C00V C00E C00J C00I 0.4(4) . . . . ?
C00V C00E C00P N007 1.2(3) . . . . ?
C00V C00E C00P C016 -178.3(2) . . . . ?
C00W C01C C01G C00B 0.7(4) . . . . ?
C00X C00G C00J C00E -0.6(4) . . . . ?
C00X C00G C00J C00I 177.2(2) . . . . ?
C00Y C00H C011 C017 179.9(3) . . . . ?
C00Z N007 C00P C00E -1.0(3) . . . . ?
C00Z N007 C00P C016 178.4(3) . . . . ?
C010 N00A C013 C00B 177.2(2) . . . . ?
C010 N00A C013 C00L 54.5(3) . . . . ?
C010 C00Y C01B C01I -150.2(3) . . . . ?
C011 C00H C00Y C010 -128.8(3) . . . . ?
C011 C00H C00Y C01B 103.0(3) . . . . ?
C012 C00B C013 N00A -41.2(3) . . . . ?
C012 C00B C013 C00L 83.2(3) . . . . ?
C012 C00B C01G C01C -1.4(4) . . . . ?
C013 N00A C010 C00N 131.7(3) . . . . ?
C013 N00A C010 C00Y 12.6(4) . . . . ?
C013 N00A C010 C01D -113.6(3) . . . . ?
C013 C00B C012 C014 -174.6(2) . . . . ?
C013 C00B C01G C01C 174.3(3) . . . . ?
C014 C00W C01C C01G 0.5(4) . . . . ?
C018 C00C C00M N009 141.1(2) . . . . ?
C018 C00C C00M C00V -92.9(3) . . . . ?
C018 C00C C00Q C00R -1.7(4) . . . . ?
C01B C00Y C010 N00A 56.4(3) . . . . ?
C01B C00Y C010 C00N -62.7(3) . . . . ?
C01B C00Y C010 C01D -178.3(2) . . . . ?
C01C C00W C014 C012 -1.1(4) . . . . ?
C01E O004 C00O O005 -4.2(4) . . . . ?
C01E O004 C00O C00T 174.6(2) . . . . ?
C01G C00B C012 C014 0.9(4) . . . . ?
C01G C00B C013 N00A 143.2(3) . . . . ?
C01G C00B C013 C00L -92.3(3) . . . . ?
C01H O003 C00N O006 -2.3(4) . . . . ?
C01H O003 C00N C010 177.8(2) . . . . ?
C01J N007 C00P C00E -176.2(3) . . . . ?
C01J N007 C00P C016 3.2(5) . . . . ?
C01J N007 C00Z C00V 175.6(3) . . . . ?
C01K N008 C00F C00D -180.0(3) . . . . ?
C01K N008 C00F C00U -1.2(5) . . . . ?
C01K N008 C00K C00L 179.8(3) . . . . ?

_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 1.654
_oxdiff_exptl_absorpt_empirical_full_min 0.575
####################################################################### 
# 
# 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_20210324_xl-9-62
_database_code_depnum_ccdc_archive 'CCDC 2090370'
loop_
_audit_author_name
_audit_author_address
'Chun-Jiang Wang'
;Wuhan University
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2021-03-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H23 Cl N2 O2'
_chemical_formula_sum            'C23 H23 Cl N2 O2'
_chemical_formula_weight         394.88
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cl'
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'
N N 0.0311 0.0180 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.11893(5)
_cell_length_b                   17.37833(10)
_cell_length_c                   50.2087(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7956.67(8)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    62968
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5650
_cell_measurement_theta_min      2.6950
_shelx_estimated_absorpt_T_max   0.707
_shelx_estimated_absorpt_T_min   0.605
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            93510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.023
_diffrn_reflns_theta_min         2.691
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  31.00   0.50    0.50    --    0.00 -82.00-150.00  128
  2  ω     28.00  89.00   0.50    0.50    --    0.00  57.00-120.00  122
  3  ω    -32.00  30.00   0.50    0.50    --    0.00 -82.00 150.00  124
  4  ω    -13.00  13.00   0.50    0.50    --    0.00 -82.00 -30.00   52
  5  ω     -6.00  20.00   0.50    0.50    --    0.00 -82.00  60.00   52
  6  ω    -76.00 -45.00   0.50    0.50    --    0.00 -57.00 -60.00   62
  7  ω    -14.00  21.00   0.50    0.50    --    0.00 -57.00 -60.00   70
  8  ω      6.00 126.00   0.50    1.00    --   94.60 -82.00 150.00  240
  9  ω      5.00 114.00   0.50    1.00    --   94.60 -77.00  30.00  218
 10  ω     78.00 108.00   0.50    1.00    --   94.60  30.00 -30.00   60
 11  ω      5.00  57.00   0.50    1.00    --   94.60 -82.00  60.00  104
 12  ω     76.00 102.00   0.50    1.00    --   94.60 -82.00  60.00   52
 13  ω     78.00 179.00   0.50    1.00    --   94.60  30.00   0.00  202
 14  ω     80.00 157.00   0.50    1.00    --   94.60  30.00 -60.00  154
 15  ω      5.00 102.00   0.50    1.00    --   94.60 -82.00 -60.00  194
 16  ω     71.00 184.00   0.50    1.00    --   94.60  61.00  30.00  226
 17  ω     83.00 109.00   0.50    1.00    --   94.60 -82.00  90.00   52
 18  ω     20.00  77.00   0.50    1.00    --   94.60 -82.00  90.00  114
 19  ω     90.00 163.00   0.50    1.00    --   94.60  82.00 120.00  146
 20  ω     53.00 102.00   0.50    1.00    --   94.60 -82.00-150.00   98
 21  ω     60.00 125.00   0.50    1.00    --   94.60 -82.00-120.00  130
 22  ω     72.00  97.00   0.50    1.00    --   94.60 -82.00   0.00   50
 23  ω     71.00 100.00   0.50    1.00    --   94.60  61.00-150.00   58
 24  ω     79.00 121.00   0.50    1.00    --   94.60  77.00-150.00   84
 25  ω     10.00 109.00   0.50    1.00    --   94.60 -61.00 150.00  198
;
_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      -0.0365956000
_diffrn_orient_matrix_UB_12      -0.0800903000
_diffrn_orient_matrix_UB_13      -0.0113541000
_diffrn_orient_matrix_UB_21      0.1490469000
_diffrn_orient_matrix_UB_22      -0.0304619000
_diffrn_orient_matrix_UB_23      0.0098480000
_diffrn_orient_matrix_UB_31      -0.0705972000
_diffrn_orient_matrix_UB_32      -0.0227667000
_diffrn_orient_matrix_UB_33      0.0267469000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                15663
_reflns_number_total             15947
_reflns_odcompleteness_completeness 99.97
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 6661 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         15947
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+4.9281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1332
_refine_special_details          ?
_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
 N00J-H00J = N00H-H00H = N00C-H00C = N00G-H00G
 0.85 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C00L(H00L), C00O(H00O), C015(H015), C01G(H01G), C01T(H01T), C01V(H01V),
 C023(H023), C02C(H02W)
3.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00U(H00U), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011),
 C013(H013), C017(H017), C019(H019), C01B(H01B), C01E(H01E), C01K(H01K),
 C01O(H01O), C01Q(H01Q), C01R(H01R), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C020(H020), C022(H022), C024(H024), C027(H027), C028(H028), C029(H029),
 C02A(H02U), C02B(H02V), C02F(H3), C02J(H02L), C02K(H02Z), C02N(H5), C02P(H6),
 C02R(H7), C02S(H02), C02T(H1), C02V(H8), C02X(H9)
3.c X=CH2 refined with riding coordinates:
 C02M(H02M,H02N), C02O(H02D,H02E), C02Y(H10,HC), C030(H03D,H03E)
3.d Idealised Me refined as rotating group:
 C021(H02I,H02J,H02K), C02D(H02A,H02B,H02C), C02G(H02X,H02Y,H), C02H(H4,HA,HB),
  C02Q(H02F,H02G,H02H), C02U(H02O,H02P,H02Q), C02W(H02R,H02S,H02T), C02Z(H2,HD,
 HE), C031(H03I,H03J,H03K), C032(H03F,H03G,H03H), C033(H03L,H03M,H03N),
 C034(H03A,H03B,H03C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl01 Cl 0.88862(9) 0.10425(5) 1.10240(2) 0.02592(17) Uani 1 1 d . . . . .
Cl02 Cl 0.62408(10) -0.11275(6) 1.10105(2) 0.02991(19) Uani 1 1 d . . . . .
Cl03 Cl 0.60193(10) 0.51515(6) 0.64656(2) 0.03233(19) Uani 1 1 d . . . . .
Cl04 Cl 0.86753(10) 0.30579(6) 0.65069(2) 0.0340(2) Uani 1 1 d . . . . .
O005 O 0.8249(2) -0.15784(14) 0.93551(4) 0.0235(5) Uani 1 1 d . . . . .
O006 O 0.6712(3) 0.15354(15) 0.93642(5) 0.0263(5) Uani 1 1 d . . . . .
O007 O 0.6988(2) -0.14792(16) 0.89745(4) 0.0259(5) Uani 1 1 d . . . . .
O008 O 0.8226(3) 0.57494(15) 0.81179(5) 0.0276(5) Uani 1 1 d . . . . .
O009 O 0.6971(3) 0.56283(16) 0.84992(5) 0.0300(5) Uani 1 1 d . . . . .
O00A O 0.8339(3) 0.34452(16) 0.85026(5) 0.0301(5) Uani 1 1 d . . . . .
O00B O 0.7977(3) 0.1420(2) 0.89889(5) 0.0403(7) Uani 1 1 d . . . . .
N00C N 0.9018(3) 0.13886(15) 0.96794(5) 0.0161(5) Uani 1 1 d D . . . .
N00D N 0.5568(3) -0.38703(15) 0.99347(6) 0.0233(6) Uani 1 1 d . . . . .
O00E O 0.7045(3) 0.27243(17) 0.82184(6) 0.0388(7) Uani 1 1 d . . . . .
N00F N 0.9534(3) 0.38698(15) 0.99563(6) 0.0208(5) Uani 1 1 d . . . . .
N00G N 0.5934(3) -0.13693(15) 0.96646(5) 0.0161(5) Uani 1 1 d D . . . .
N00H N 0.9132(3) 0.28387(15) 0.78480(5) 0.0201(5) Uani 1 1 d D . . . .
N00I N 0.9520(3) 0.03123(16) 0.76404(6) 0.0248(6) Uani 1 1 d . . . . .
N00J N 0.5899(3) 0.55516(16) 0.78105(5) 0.0206(5) Uani 1 1 d D . . . .
N00K N 0.5495(3) 0.80183(16) 0.75135(6) 0.0268(6) Uani 1 1 d . . . . .
C00L C 1.0044(3) 0.17511(16) 0.98669(5) 0.0138(5) Uani 1 1 d . . . . .
H00L H 1.104381 0.159974 0.981800 0.017 Uiso 1 1 calc R U . . .
C00M C 0.5254(3) -0.15035(17) 1.01380(6) 0.0143(5) Uani 1 1 d . . . . .
C00N C 0.7097(3) -0.14909(18) 0.92408(6) 0.0171(6) Uani 1 1 d . . . . .
C00O C 0.4942(3) -0.17541(16) 0.98540(6) 0.0135(5) Uani 1 1 d . . . . .
H00O H 0.392953 -0.161551 0.980958 0.016 Uiso 1 1 calc R U . . .
C00P C 0.9797(3) 0.30555(17) 0.96122(6) 0.0151(6) Uani 1 1 d . . . . .
C00Q C 0.8431(3) 0.11761(17) 1.02344(6) 0.0156(6) Uani 1 1 d . . . . .
H00Q H 0.771123 0.106235 1.010925 0.019 Uiso 1 1 calc R U . . .
C00R C 0.9756(3) 0.14937(17) 1.01510(6) 0.0138(5) Uani 1 1 d . . . . .
C00S C 0.9936(3) 0.26220(17) 0.98532(6) 0.0150(6) Uani 1 1 d . . . . .
C00T C 0.5823(3) -0.12464(18) 1.06743(6) 0.0183(6) Uani 1 1 d . . . . .
C00U C 0.6581(3) -0.11816(17) 1.02185(6) 0.0163(6) Uani 1 1 d . . . . .
H00U H 0.728257 -0.105431 1.009151 0.020 Uiso 1 1 calc R U . . .
C00V C 0.5081(3) -0.28343(18) 0.93253(6) 0.0175(6) Uani 1 1 d . . . . .
C00W C 0.5099(3) -0.26264(17) 0.98368(6) 0.0157(6) Uani 1 1 d . . . . .
C00X C 0.4470(4) -0.15421(18) 1.05992(6) 0.0193(6) Uani 1 1 d . . . . .
H00X H 0.376218 -0.165443 1.072672 0.023 Uiso 1 1 calc R U . . .
C00Y C 0.8172(3) 0.10277(17) 1.05012(6) 0.0175(6) Uani 1 1 d . . . . .
H00Y H 0.728794 0.081123 1.055527 0.021 Uiso 1 1 calc R U . . .
C00Z C 1.0592(3) 0.15025(18) 1.06100(6) 0.0193(6) Uani 1 1 d . . . . .
H00Z H 1.131311 0.160725 1.073581 0.023 Uiso 1 1 calc R U . . .
C010 C 0.9908(3) 0.28443(18) 0.93426(6) 0.0167(6) Uani 1 1 d . . . . .
C011 C 0.4192(3) -0.16668(17) 1.03318(6) 0.0177(6) Uani 1 1 d . . . . .
H011 H 0.328675 -0.186205 1.027976 0.021 Uiso 1 1 calc R U . . .
C012 C 0.5227(3) -0.30501(17) 0.95936(6) 0.0166(6) Uani 1 1 d . . . . .
C013 C 1.0840(3) 0.16402(17) 1.03411(6) 0.0173(6) Uani 1 1 d . . . . .
H013 H 1.174236 0.183330 1.028668 0.021 Uiso 1 1 calc R U . . .
C014 C 0.7867(4) 0.14513(19) 0.92542(6) 0.0206(6) Uani 1 1 d . . . . .
C015 C 1.0380(3) 0.20337(18) 0.92705(6) 0.0167(6) Uani 1 1 d . . . . .
H015 H 1.030067 0.199173 0.907644 0.020 Uiso 1 1 calc R U . . .
C016 C 0.5533(3) -0.38234(18) 0.96631(7) 0.0212(6) Uani 1 1 d . . . . .
C017 C 0.2964(3) -0.19430(19) 0.93392(6) 0.0183(6) Uani 1 1 d . . . . .
H017 H 0.266723 -0.215787 0.950000 0.022 Uiso 1 1 calc R U . . .
C018 C 0.9623(3) 0.29642(17) 0.81244(6) 0.0181(6) Uani 1 1 d . . . . .
C019 C 0.6868(3) -0.10486(18) 1.04860(6) 0.0179(6) Uani 1 1 d . . . . .
H019 H 0.775252 -0.082911 1.053834 0.022 Uiso 1 1 calc R U . . .
C01A C 0.5244(3) 0.72284(18) 0.78639(7) 0.0205(6) Uani 1 1 d . . . . .
C01B C 0.9776(3) 0.31434(18) 1.00572(6) 0.0188(6) Uani 1 1 d . . . . .
H01B H 0.982437 0.302301 1.023745 0.023 Uiso 1 1 calc R U . . .
C01C C 0.5611(3) -0.13802(17) 0.93768(6) 0.0151(6) Uani 1 1 d . . . . .
C01D C 0.9539(3) 0.38315(17) 0.96842(7) 0.0190(6) Uani 1 1 d . . . . .
C01E C 1.2000(3) 0.19428(18) 0.93379(6) 0.0178(6) Uani 1 1 d . . . . .
H01E H 1.231928 0.211276 0.950364 0.021 Uiso 1 1 calc R U . . .
C01F C 0.9242(3) 0.12048(18) 1.06865(6) 0.0179(6) Uani 1 1 d . . . . .
C01G C 0.4567(3) -0.20259(18) 0.92600(6) 0.0165(6) Uani 1 1 d . . . . .
H01G H 0.460444 -0.197651 0.906564 0.020 Uiso 1 1 calc R U . . .
C01H C 0.5137(3) 0.70375(17) 0.81360(6) 0.0190(6) Uani 1 1 d . . . . .
C01I C 0.9755(3) 0.26492(17) 0.73752(6) 0.0165(6) Uani 1 1 d . . . . .
C01J C 0.7075(4) 0.56635(18) 0.82338(6) 0.0204(6) Uani 1 1 d . . . . .
C01K C 0.6753(4) 0.5172(2) 0.69861(7) 0.0240(7) Uani 1 1 d . . . . .
H01K H 0.763775 0.495709 0.693162 0.029 Uiso 1 1 calc R U . . .
C01L C 0.5170(3) 0.56461(17) 0.73384(6) 0.0197(6) Uani 1 1 d . . . . .
C01M C 0.9991(3) 0.14929(19) 0.82183(6) 0.0206(6) Uani 1 1 d . . . . .
C01N C 0.9859(3) 0.12126(18) 0.79559(7) 0.0201(6) Uani 1 1 d . . . . .
C01O C 0.6499(4) 0.53311(19) 0.72549(6) 0.0216(6) Uani 1 1 d . . . . .
H01O H 0.722515 0.522574 0.737967 0.026 Uiso 1 1 calc R U . . .
C01P C 0.9358(3) 0.13822(17) 0.93919(6) 0.0157(6) Uani 1 1 d . . . . .
C01Q C 0.5294(3) -0.31486(18) 1.00392(7) 0.0207(6) Uani 1 1 d . . . . .
H01Q H 0.524869 -0.303346 1.021995 0.025 Uiso 1 1 calc R U . . .
C01R C 1.0764(4) 0.24716(18) 0.71763(6) 0.0215(6) Uani 1 1 d . . . . .
H01R H 1.166346 0.225890 0.722350 0.026 Uiso 1 1 calc R U . . .
C01S C 0.5528(3) 0.79975(19) 0.77858(7) 0.0233(7) Uani 1 1 d . . . . .
C01T C 0.4578(3) 0.62455(17) 0.82089(6) 0.0184(6) Uani 1 1 d . . . . .
H01T H 0.462971 0.621239 0.840354 0.022 Uiso 1 1 calc R U . . .
C01U C 0.5040(3) 0.67866(18) 0.76260(6) 0.0208(6) Uani 1 1 d . . . . .
C01V C 1.0100(3) 0.24399(17) 0.76616(6) 0.0190(6) Uani 1 1 d . . . . .
H01V H 1.111142 0.259592 0.769944 0.023 Uiso 1 1 calc R U . . .
C01W C 0.5741(3) -0.43903(19) 0.94680(8) 0.0254(7) Uani 1 1 d . . . . .
H01W H 0.594462 -0.489800 0.951351 0.030 Uiso 1 1 calc R U . . .
C01X C 0.9722(4) 0.34130(19) 0.91533(7) 0.0226(7) Uani 1 1 d . . . . .
H01X H 0.979515 0.328774 0.897375 0.027 Uiso 1 1 calc R U . . .
C01Y C 0.8422(3) 0.29748(18) 0.73010(6) 0.0197(6) Uani 1 1 d . . . . .
H01Y H 0.773469 0.309681 0.743119 0.024 Uiso 1 1 calc R U . . .
C01Z C 0.9986(3) 0.15724(18) 0.77002(6) 0.0192(6) Uani 1 1 d . . . . .
C020 C 0.4324(4) 0.5630(2) 0.68785(7) 0.0249(7) Uani 1 1 d . . . . .
H020 H 0.359411 0.572357 0.675320 0.030 Uiso 1 1 calc R U . . .
C021 C 0.5027(4) -0.05844(18) 0.92927(6) 0.0220(6) Uani 1 1 d . . . . .
H02I H 0.413505 -0.047606 0.938710 0.033 Uiso 1 1 calc R U . . .
H02J H 0.483799 -0.058338 0.910460 0.033 Uiso 1 1 calc R U . . .
H02K H 0.574410 -0.019799 0.933397 0.033 Uiso 1 1 calc R U . . .
C022 C 0.5200(4) 0.72919(18) 0.74170(7) 0.0226(7) Uani 1 1 d . . . . .
H022 H 0.512140 0.716301 0.723775 0.027 Uiso 1 1 calc R U . . .
C023 C 1.0546(3) 0.23088(18) 0.82658(6) 0.0204(6) Uani 1 1 d . . . . .
H023 H 1.046203 0.240165 0.845769 0.024 Uiso 1 1 calc R U . . .
C024 C 0.5287(4) -0.3396(2) 0.91343(7) 0.0245(7) Uani 1 1 d . . . . .
H024 H 0.519845 -0.326814 0.895515 0.029 Uiso 1 1 calc R U . . .
C025 C 0.9562(3) 0.04221(19) 0.79121(7) 0.0234(7) Uani 1 1 d . . . . .
C026 C 0.8184(4) 0.30190(19) 0.82816(6) 0.0212(6) Uani 1 1 d . . . . .
C027 C 0.9424(4) 0.41829(19) 0.92276(7) 0.0260(7) Uani 1 1 d . . . . .
H027 H 0.927724 0.454955 0.909538 0.031 Uiso 1 1 calc R U . . .
C028 C 0.8099(4) 0.31218(19) 0.70325(6) 0.0229(6) Uani 1 1 d . . . . .
H028 H 0.721563 0.334922 0.698405 0.027 Uiso 1 1 calc R U . . .
C029 C 0.9344(3) 0.44040(18) 0.94920(7) 0.0224(7) Uani 1 1 d . . . . .
H029 H 0.916721 0.491271 0.953981 0.027 Uiso 1 1 calc R U . . .
C02A C 0.2975(4) 0.61756(19) 0.81377(7) 0.0221(6) Uani 1 1 d . . . . .
H02U H 0.267071 0.638270 0.797612 0.026 Uiso 1 1 calc R U . . .
C02B C 0.4085(3) 0.57811(19) 0.71467(6) 0.0219(6) Uani 1 1 d . . . . .
H02V H 0.318259 0.597668 0.720027 0.026 Uiso 1 1 calc R U . . .
C02C C 0.4896(3) 0.59148(17) 0.76214(6) 0.0196(6) Uani 1 1 d . . . . .
H02W H 0.388934 0.577875 0.767083 0.024 Uiso 1 1 calc R U . . .
C02D C 0.9495(5) 0.4565(2) 1.01166(8) 0.0315(8) Uani 1 1 d . . . . .
H02A H 0.902209 0.445816 1.028339 0.047 Uiso 1 1 calc R U . . .
H02B H 0.895821 0.495715 1.002353 0.047 Uiso 1 1 calc R U . . .
H02C H 1.047749 0.473972 1.014878 0.047 Uiso 1 1 calc R U . . .
C02E C 0.5668(4) 0.5338(2) 0.68019(7) 0.0240(7) Uani 1 1 d . . . . .
C02F C 1.0461(4) 0.26045(19) 0.69090(7) 0.0241(7) Uani 1 1 d . . . . .
H3 H 1.114555 0.248247 0.677831 0.029 Uiso 1 1 calc R U . . .
C02G C 0.4921(4) 0.48031(19) 0.81865(7) 0.0254(7) Uani 1 1 d . . . . .
H02X H 0.474285 0.481149 0.837494 0.038 Uiso 1 1 calc R U . . .
H02Y H 0.559740 0.439728 0.814505 0.038 Uiso 1 1 calc R U . . .
H H 0.401403 0.471630 0.809408 0.038 Uiso 1 1 calc R U . . .
C02H C 1.0457(4) 0.37232(18) 0.81433(7) 0.0246(7) Uani 1 1 d . . . . .
H4 H 1.078479 0.379965 0.832300 0.037 Uiso 1 1 calc R U . . .
HA H 0.982174 0.413874 0.809253 0.037 Uiso 1 1 calc R U . . .
HB H 1.128836 0.370898 0.802612 0.037 Uiso 1 1 calc R U . . .
C02I C 0.5573(3) 0.55785(18) 0.80992(6) 0.0197(6) Uani 1 1 d . . . . .
C02J C 0.5632(4) -0.4162(2) 0.92064(8) 0.0280(8) Uani 1 1 d . . . . .
H02L H 0.578891 -0.452341 0.907260 0.034 Uiso 1 1 calc R U . . .
C02K C 0.5402(4) 0.7618(2) 0.83198(7) 0.0264(7) Uani 1 1 d . . . . .
H02Z H 0.536351 0.750419 0.850065 0.032 Uiso 1 1 calc R U . . .
C02L C 0.9125(4) 0.29210(19) 0.68413(6) 0.0225(6) Uani 1 1 d . . . . .
C02M C 0.1970(4) -0.1585(2) 0.91938(7) 0.0306(8) Uani 1 1 d . . . . .
H02M H 0.223289 -0.136426 0.903196 0.037 Uiso 1 1 calc R U . . .
H02N H 0.100537 -0.155366 0.925315 0.037 Uiso 1 1 calc R U . . .
C02N C 0.9354(4) -0.0095(2) 0.81204(8) 0.0277(7) Uani 1 1 d . . . . .
H5 H 0.914564 -0.061087 0.808948 0.033 Uiso 1 1 calc R U . . .
C02O C 1.2970(4) 0.1640(3) 0.91766(8) 0.0354(9) Uani 1 1 d . . . . .
H02D H 1.268436 0.146468 0.900945 0.042 Uiso 1 1 calc R U . . .
H02E H 1.394515 0.160013 0.922921 0.042 Uiso 1 1 calc R U . . .
C02P C 1.2171(4) 0.2319(2) 0.82025(7) 0.0247(7) Uani 1 1 d . . . . .
H6 H 1.246275 0.216815 0.803293 0.030 Uiso 1 1 calc R U . . .
C02Q C 0.9986(4) 0.05892(19) 0.93179(7) 0.0278(7) Uani 1 1 d . . . . .
H02F H 1.086201 0.049606 0.941892 0.042 Uiso 1 1 calc R U . . .
H02G H 1.021269 0.057854 0.913123 0.042 Uiso 1 1 calc R U . . .
H02H H 0.927520 0.019798 0.935739 0.042 Uiso 1 1 calc R U . . .
C02R C 0.9773(4) 0.10071(18) 0.75146(7) 0.0226(6) Uani 1 1 d . . . . .
H7 H 0.979568 0.107951 0.733109 0.027 Uiso 1 1 calc R U . . .
C02S C 0.5789(4) 0.8580(2) 0.79731(8) 0.0289(8) Uani 1 1 d . . . . .
H02 H 0.599458 0.908211 0.792092 0.035 Uiso 1 1 calc R U . . .
C02T C 0.5726(4) 0.8375(2) 0.82385(8) 0.0299(8) Uani 1 1 d . . . . .
H1 H 0.590414 0.874703 0.836755 0.036 Uiso 1 1 calc R U . . .
C02U C 0.8349(4) -0.1604(3) 0.88324(7) 0.0319(8) Uani 1 1 d . . . . .
H02O H 0.816217 -0.160614 0.864426 0.048 Uiso 1 1 calc R U . . .
H02P H 0.876193 -0.208909 0.888442 0.048 Uiso 1 1 calc R U . . .
H02Q H 0.902581 -0.119817 0.887435 0.048 Uiso 1 1 calc R U . . .
C02V C 0.9793(4) 0.0974(2) 0.84234(7) 0.0277(7) Uani 1 1 d . . . . .
H8 H 0.987356 0.114344 0.859851 0.033 Uiso 1 1 calc R U . . .
C02W C 0.5671(5) -0.4571(2) 1.00924(8) 0.0368(9) Uani 1 1 d . . . . .
H02R H 0.470600 -0.477303 1.012306 0.055 Uiso 1 1 calc R U . . .
H02S H 0.612913 -0.445781 1.026009 0.055 Uiso 1 1 calc R U . . .
H02T H 0.624721 -0.494503 0.999820 0.055 Uiso 1 1 calc R U . . .
C02X C 0.9472(4) 0.0195(2) 0.83738(8) 0.0297(7) Uani 1 1 d . . . . .
H9 H 0.933489 -0.013467 0.851757 0.036 Uiso 1 1 calc R U . . .
C02Y C 1.3195(4) 0.2528(2) 0.83729(8) 0.0368(9) Uani 1 1 d . . . . .
H10 H 1.293810 0.268167 0.854407 0.044 Uiso 1 1 calc R U . . .
HC H 1.417587 0.252168 0.832198 0.044 Uiso 1 1 calc R U . . .
C02Z C 0.5548(5) 0.8698(2) 0.73469(8) 0.0345(8) Uani 1 1 d . . . . .
H2 H 0.462637 0.896360 0.735645 0.052 Uiso 1 1 calc R U . . .
HD H 0.573749 0.855016 0.716596 0.052 Uiso 1 1 calc R U . . .
HE H 0.631689 0.903236 0.740795 0.052 Uiso 1 1 calc R U . . .
C030 C 0.1975(4) 0.5842(2) 0.82884(7) 0.0312(8) Uani 1 1 d . . . . .
H03D H 0.224054 0.562828 0.845133 0.037 Uiso 1 1 calc R U . . .
H03E H 0.100520 0.581948 0.823177 0.037 Uiso 1 1 calc R U . . .
C031 C 0.7028(4) 0.3539(2) 0.86635(7) 0.0312(8) Uani 1 1 d . . . . .
H03I H 0.621056 0.365816 0.855017 0.047 Uiso 1 1 calc R U . . .
H03J H 0.717286 0.395077 0.878825 0.047 Uiso 1 1 calc R U . . .
H03K H 0.683271 0.307072 0.875845 0.047 Uiso 1 1 calc R U . . .
C032 C 0.8338(4) 0.5735(3) 0.86404(7) 0.0350(9) Uani 1 1 d . . . . .
H03F H 0.875345 0.622423 0.859317 0.052 Uiso 1 1 calc R U . . .
H03G H 0.900787 0.533208 0.859303 0.052 Uiso 1 1 calc R U . . .
H03H H 0.815892 0.572117 0.882878 0.052 Uiso 1 1 calc R U . . .
C033 C 0.9311(5) -0.0416(2) 0.75042(9) 0.0366(9) Uani 1 1 d . . . . .
H03L H 1.024863 -0.062723 0.745701 0.055 Uiso 1 1 calc R U . . .
H03M H 0.874184 -0.033487 0.734585 0.055 Uiso 1 1 calc R U . . .
H03N H 0.880549 -0.076741 0.761960 0.055 Uiso 1 1 calc R U . . .
C034 C 0.6602(5) 0.1425(4) 0.88441(8) 0.0509(13) Uani 1 1 d . . . . .
H03A H 0.678998 0.151557 0.865857 0.076 Uiso 1 1 calc R U . . .
H03B H 0.598256 0.182516 0.891254 0.076 Uiso 1 1 calc R U . . .
H03C H 0.612311 0.093659 0.886511 0.076 Uiso 1 1 calc R U . . .
H00H H 0.832(3) 0.259(2) 0.7849(8) 0.026(10) Uiso 1 1 d D . . . .
H00J H 0.683(3) 0.571(3) 0.7789(9) 0.040(12) Uiso 1 1 d D . . . .
H00C H 0.825(4) 0.166(2) 0.9690(8) 0.029(11) Uiso 1 1 d D . . . .
H00G H 0.671(4) -0.162(2) 0.9686(9) 0.039(13) Uiso 1 1 d D . . . .


_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
Cl01 C01F 1.749(3) . ?
Cl02 C00T 1.743(3) . ?
Cl03 C02E 1.749(3) . ?
Cl04 C02L 1.744(3) . ?
O005 C00N 1.207(4) . ?
O006 C014 1.199(4) . ?
O007 C00N 1.340(4) . ?
O007 C02U 1.448(4) . ?
O008 C01J 1.209(4) . ?
O009 C01J 1.337(4) . ?
O009 C032 1.446(4) . ?
O00A C026 1.341(4) . ?
O00A C031 1.452(4) . ?
O00B C014 1.337(4) . ?
O00B C034 1.450(5) . ?
N00C C00L 1.469(4) . ?
N00C C01P 1.476(4) . ?
N00C H00C 0.84(2) . ?
N00D C016 1.366(4) . ?
N00D C01Q 1.382(4) . ?
N00D C02W 1.456(4) . ?
O00E C026 1.201(4) . ?
N00F C01B 1.378(4) . ?
N00F C01D 1.368(4) . ?
N00F C02D 1.452(4) . ?
N00G C00O 1.473(4) . ?
N00G C01C 1.475(4) . ?
N00G H00G 0.84(2) . ?
N00H C018 1.475(4) . ?
N00H C01V 1.461(4) . ?
N00H H00H 0.86(2) . ?
N00I C025 1.378(4) . ?
N00I C02R 1.382(4) . ?
N00I C033 1.451(4) . ?
N00J C02C 1.462(4) . ?
N00J C02I 1.480(4) . ?
N00J H00J 0.90(3) . ?
N00K C01S 1.368(5) . ?
N00K C022 1.379(4) . ?
N00K C02Z 1.449(4) . ?
C00L H00L 0.9800 . ?
C00L C00R 1.518(4) . ?
C00L C00S 1.518(4) . ?
C00M C00O 1.518(4) . ?
C00M C00U 1.393(4) . ?
C00M C011 1.402(4) . ?
C00N C01C 1.530(4) . ?
C00O H00O 0.9800 . ?
C00O C00W 1.525(4) . ?
C00P C00S 1.431(4) . ?
C00P C010 1.406(4) . ?
C00P C01D 1.416(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.393(4) . ?
C00Q C00Y 1.385(4) . ?
C00R C013 1.397(4) . ?
C00S C01B 1.375(4) . ?
C00T C00X 1.389(5) . ?
C00T C019 1.385(4) . ?
C00U H00U 0.9300 . ?
C00U C019 1.388(4) . ?
C00V C012 1.405(4) . ?
C00V C01G 1.517(4) . ?
C00V C024 1.381(4) . ?
C00W C012 1.431(4) . ?
C00W C01Q 1.374(4) . ?
C00X H00X 0.9300 . ?
C00X C011 1.384(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C01F 1.383(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.390(4) . ?
C00Z C01F 1.389(4) . ?
C010 C015 1.517(4) . ?
C010 C01X 1.381(4) . ?
C011 H011 0.9300 . ?
C012 C016 1.416(4) . ?
C013 H013 0.9300 . ?
C014 C01P 1.530(4) . ?
C015 H015 0.9800 . ?
C015 C01E 1.523(4) . ?
C015 C01P 1.588(4) . ?
C016 C01W 1.402(5) . ?
C017 H017 0.9300 . ?
C017 C01G 1.521(4) . ?
C017 C02M 1.320(5) . ?
C018 C023 1.584(4) . ?
C018 C026 1.535(4) . ?
C018 C02H 1.525(4) . ?
C019 H019 0.9300 . ?
C01A C01H 1.409(4) . ?
C01A C01S 1.417(4) . ?
C01A C01U 1.432(5) . ?
C01B H01B 0.9300 . ?
C01C C01G 1.584(4) . ?
C01C C021 1.541(4) . ?
C01D C029 1.397(4) . ?
C01E H01E 0.9300 . ?
C01E C02O 1.310(5) . ?
C01G H01G 0.9800 . ?
C01H C01T 1.513(4) . ?
C01H C02K 1.388(5) . ?
C01I C01R 1.393(4) . ?
C01I C01V 1.516(4) . ?
C01I C01Y 1.392(4) . ?
C01J C02I 1.534(4) . ?
C01K H01K 0.9300 . ?
C01K C01O 1.397(5) . ?
C01K C02E 1.385(5) . ?
C01L C01O 1.394(4) . ?
C01L C02B 1.400(4) . ?
C01L C02C 1.517(4) . ?
C01M C01N 1.410(4) . ?
C01M C023 1.524(4) . ?
C01M C02V 1.380(5) . ?
C01N C01Z 1.433(4) . ?
C01N C025 1.417(4) . ?
C01O H01O 0.9300 . ?
C01P C02Q 1.538(4) . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C02F 1.390(5) . ?
C01S C02S 1.402(5) . ?
C01T H01T 0.9800 . ?
C01T C02A 1.509(4) . ?
C01T C02I 1.572(4) . ?
C01U C022 1.376(5) . ?
C01U C02C 1.521(4) . ?
C01V H01V 0.9800 . ?
C01V C01Z 1.523(4) . ?
C01W H01W 0.9300 . ?
C01W C02J 1.376(6) . ?
C01X H01X 0.9300 . ?
C01X C027 1.415(5) . ?
C01Y H01Y 0.9300 . ?
C01Y C028 1.403(4) . ?
C01Z C02R 1.368(4) . ?
C020 H020 0.9300 . ?
C020 C02B 1.389(5) . ?
C020 C02E 1.381(5) . ?
C021 H02I 0.9600 . ?
C021 H02J 0.9600 . ?
C021 H02K 0.9600 . ?
C022 H022 0.9300 . ?
C023 H023 0.9800 . ?
C023 C02P 1.515(4) . ?
C024 H024 0.9300 . ?
C024 C02J 1.416(5) . ?
C025 C02N 1.392(5) . ?
C027 H027 0.9300 . ?
C027 C029 1.384(5) . ?
C028 H028 0.9300 . ?
C028 C02L 1.385(5) . ?
C029 H029 0.9300 . ?
C02A H02U 0.9300 . ?
C02A C030 1.319(5) . ?
C02B H02V 0.9300 . ?
C02C H02W 0.9800 . ?
C02D H02A 0.9600 . ?
C02D H02B 0.9600 . ?
C02D H02C 0.9600 . ?
C02F H3 0.9300 . ?
C02F C02L 1.380(5) . ?
C02G H02X 0.9600 . ?
C02G H02Y 0.9600 . ?
C02G H 0.9600 . ?
C02G C02I 1.537(4) . ?
C02H H4 0.9600 . ?
C02H HA 0.9600 . ?
C02H HB 0.9600 . ?
C02J H02L 0.9300 . ?
C02K H02Z 0.9300 . ?
C02K C02T 1.409(5) . ?
C02M H02M 0.9300 . ?
C02M H02N 0.9300 . ?
C02N H5 0.9300 . ?
C02N C02X 1.372(5) . ?
C02O H02D 0.9300 . ?
C02O H02E 0.9300 . ?
C02P H6 0.9300 . ?
C02P C02Y 1.318(5) . ?
C02Q H02F 0.9600 . ?
C02Q H02G 0.9600 . ?
C02Q H02H 0.9600 . ?
C02R H7 0.9300 . ?
C02S H02 0.9300 . ?
C02S C02T 1.381(6) . ?
C02T H1 0.9300 . ?
C02U H02O 0.9600 . ?
C02U H02P 0.9600 . ?
C02U H02Q 0.9600 . ?
C02V H8 0.9300 . ?
C02V C02X 1.408(5) . ?
C02W H02R 0.9600 . ?
C02W H02S 0.9600 . ?
C02W H02T 0.9600 . ?
C02X H9 0.9300 . ?
C02Y H10 0.9300 . ?
C02Y HC 0.9300 . ?
C02Z H2 0.9600 . ?
C02Z HD 0.9600 . ?
C02Z HE 0.9600 . ?
C030 H03D 0.9300 . ?
C030 H03E 0.9300 . ?
C031 H03I 0.9600 . ?
C031 H03J 0.9600 . ?
C031 H03K 0.9600 . ?
C032 H03F 0.9600 . ?
C032 H03G 0.9600 . ?
C032 H03H 0.9600 . ?
C033 H03L 0.9600 . ?
C033 H03M 0.9600 . ?
C033 H03N 0.9600 . ?
C034 H03A 0.9600 . ?
C034 H03B 0.9600 . ?
C034 H03C 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
C00N O007 C02U 115.2(2) . . ?
C01J O009 C032 114.9(3) . . ?
C026 O00A C031 115.8(3) . . ?
C014 O00B C034 115.8(3) . . ?
C00L N00C C01P 119.7(2) . . ?
C00L N00C H00C 104(3) . . ?
C01P N00C H00C 104(3) . . ?
C016 N00D C01Q 108.7(3) . . ?
C016 N00D C02W 126.5(3) . . ?
C01Q N00D C02W 124.3(3) . . ?
C01B N00F C02D 124.2(3) . . ?
C01D N00F C01B 108.8(2) . . ?
C01D N00F C02D 126.4(3) . . ?
C00O N00G C01C 120.3(2) . . ?
C00O N00G H00G 101(3) . . ?
C01C N00G H00G 107(3) . . ?
C018 N00H H00H 109(3) . . ?
C01V N00H C018 119.3(3) . . ?
C01V N00H H00H 106(3) . . ?
C025 N00I C02R 109.1(3) . . ?
C025 N00I C033 126.2(3) . . ?
C02R N00I C033 124.6(3) . . ?
C02C N00J C02I 119.8(3) . . ?
C02C N00J H00J 113(3) . . ?
C02I N00J H00J 107(3) . . ?
C01S N00K C022 109.4(3) . . ?
C01S N00K C02Z 126.7(3) . . ?
C022 N00K C02Z 123.4(3) . . ?
N00C C00L H00L 108.5 . . ?
N00C C00L C00R 111.4(2) . . ?
N00C C00L C00S 110.9(2) . . ?
C00R C00L H00L 108.5 . . ?
C00R C00L C00S 109.0(2) . . ?
C00S C00L H00L 108.5 . . ?
C00U C00M C00O 123.4(3) . . ?
C00U C00M C011 118.7(3) . . ?
C011 C00M C00O 117.7(3) . . ?
O005 C00N O007 122.7(3) . . ?
O005 C00N C01C 125.1(3) . . ?
O007 C00N C01C 112.2(3) . . ?
N00G C00O C00M 111.2(2) . . ?
N00G C00O H00O 108.7 . . ?
N00G C00O C00W 110.9(2) . . ?
C00M C00O H00O 108.7 . . ?
C00M C00O C00W 108.7(2) . . ?
C00W C00O H00O 108.7 . . ?
C010 C00P C00S 132.1(3) . . ?
C010 C00P C01D 120.4(3) . . ?
C01D C00P C00S 107.5(3) . . ?
C00R C00Q H00Q 119.6 . . ?
C00Y C00Q H00Q 119.6 . . ?
C00Y C00Q C00R 120.9(3) . . ?
C00Q C00R C00L 123.3(3) . . ?
C00Q C00R C013 118.7(3) . . ?
C013 C00R C00L 117.8(3) . . ?
C00P C00S C00L 124.7(3) . . ?
C01B C00S C00L 129.1(3) . . ?
C01B C00S C00P 105.9(3) . . ?
C00X C00T Cl02 120.1(2) . . ?
C019 C00T Cl02 118.8(2) . . ?
C019 C00T C00X 121.2(3) . . ?
C00M C00U H00U 119.6 . . ?
C019 C00U C00M 120.8(3) . . ?
C019 C00U H00U 119.6 . . ?
C012 C00V C01G 119.0(3) . . ?
C024 C00V C012 117.7(3) . . ?
C024 C00V C01G 123.1(3) . . ?
C012 C00W C00O 124.6(3) . . ?
C01Q C00W C00O 128.8(3) . . ?
C01Q C00W C012 106.3(3) . . ?
C00T C00X H00X 120.5 . . ?
C011 C00X C00T 119.0(3) . . ?
C011 C00X H00X 120.5 . . ?
C00Q C00Y H00Y 120.4 . . ?
C01F C00Y C00Q 119.3(3) . . ?
C01F C00Y H00Y 120.4 . . ?
C013 C00Z H00Z 120.8 . . ?
C013 C00Z C01F 118.5(3) . . ?
C01F C00Z H00Z 120.8 . . ?
C00P C010 C015 119.5(3) . . ?
C01X C010 C00P 117.8(3) . . ?
C01X C010 C015 122.4(3) . . ?
C00M C011 H011 119.5 . . ?
C00X C011 C00M 121.0(3) . . ?
C00X C011 H011 119.5 . . ?
C00V C012 C00W 132.3(3) . . ?
C00V C012 C016 120.6(3) . . ?
C016 C012 C00W 107.1(3) . . ?
C00R C013 H013 119.4 . . ?
C00Z C013 C00R 121.2(3) . . ?
C00Z C013 H013 119.4 . . ?
O006 C014 O00B 122.0(3) . . ?
O006 C014 C01P 125.6(3) . . ?
O00B C014 C01P 112.4(3) . . ?
C010 C015 H015 106.6 . . ?
C010 C015 C01E 108.6(3) . . ?
C010 C015 C01P 113.8(2) . . ?
C01E C015 H015 106.6 . . ?
C01E C015 C01P 114.2(2) . . ?
C01P C015 H015 106.6 . . ?
N00D C016 C012 107.9(3) . . ?
N00D C016 C01W 130.7(3) . . ?
C01W C016 C012 121.4(3) . . ?
C01G C017 H017 118.0 . . ?
C02M C017 H017 118.0 . . ?
C02M C017 C01G 124.1(3) . . ?
N00H C018 C023 118.5(2) . . ?
N00H C018 C026 103.5(2) . . ?
N00H C018 C02H 109.7(3) . . ?
C026 C018 C023 105.6(2) . . ?
C02H C018 C023 109.2(3) . . ?
C02H C018 C026 109.9(3) . . ?
C00T C019 C00U 119.3(3) . . ?
C00T C019 H019 120.3 . . ?
C00U C019 H019 120.3 . . ?
C01H C01A C01S 120.2(3) . . ?
C01H C01A C01U 132.3(3) . . ?
C01S C01A C01U 107.4(3) . . ?
N00F C01B H01B 124.9 . . ?
C00S C01B N00F 110.3(3) . . ?
C00S C01B H01B 124.9 . . ?
N00G C01C C00N 105.2(2) . . ?
N00G C01C C01G 119.5(2) . . ?
N00G C01C C021 109.0(2) . . ?
C00N C01C C01G 106.1(2) . . ?
C00N C01C C021 107.2(2) . . ?
C021 C01C C01G 109.1(2) . . ?
N00F C01D C00P 107.6(3) . . ?
N00F C01D C029 130.9(3) . . ?
C029 C01D C00P 121.5(3) . . ?
C015 C01E H01E 118.0 . . ?
C02O C01E C015 124.0(3) . . ?
C02O C01E H01E 118.0 . . ?
C00Y C01F Cl01 119.0(2) . . ?
C00Y C01F C00Z 121.5(3) . . ?
C00Z C01F Cl01 119.5(2) . . ?
C00V C01G C017 109.1(3) . . ?
C00V C01G C01C 113.0(2) . . ?
C00V C01G H01G 106.6 . . ?
C017 C01G C01C 114.4(2) . . ?
C017 C01G H01G 106.6 . . ?
C01C C01G H01G 106.6 . . ?
C01A C01H C01T 118.1(3) . . ?
C02K C01H C01A 117.5(3) . . ?
C02K C01H C01T 124.0(3) . . ?
C01R C01I C01V 119.3(3) . . ?
C01Y C01I C01R 118.4(3) . . ?
C01Y C01I C01V 122.2(3) . . ?
O008 C01J O009 123.2(3) . . ?
O008 C01J C02I 125.1(3) . . ?
O009 C01J C02I 111.8(3) . . ?
C01O C01K H01K 120.5 . . ?
C02E C01K H01K 120.5 . . ?
C02E C01K C01O 119.0(3) . . ?
C01O C01L C02B 118.3(3) . . ?
C01O C01L C02C 123.1(3) . . ?
C02B C01L C02C 118.4(3) . . ?
C01N C01M C023 119.7(3) . . ?
C02V C01M C01N 117.4(3) . . ?
C02V C01M C023 122.3(3) . . ?
C01M C01N C01Z 132.8(3) . . ?
C01M C01N C025 119.7(3) . . ?
C025 C01N C01Z 107.4(3) . . ?
C01K C01O H01O 119.6 . . ?
C01L C01O C01K 120.8(3) . . ?
C01L C01O H01O 119.6 . . ?
N00C C01P C014 104.8(2) . . ?
N00C C01P C015 119.5(2) . . ?
N00C C01P C02Q 108.7(2) . . ?
C014 C01P C015 107.0(2) . . ?
C014 C01P C02Q 107.0(3) . . ?
C02Q C01P C015 109.1(3) . . ?
N00D C01Q H01Q 125.0 . . ?
C00W C01Q N00D 110.0(3) . . ?
C00W C01Q H01Q 125.0 . . ?
C01I C01R H01R 119.2 . . ?
C02F C01R C01I 121.6(3) . . ?
C02F C01R H01R 119.2 . . ?
N00K C01S C01A 107.3(3) . . ?
N00K C01S C02S 130.9(3) . . ?
C02S C01S C01A 121.8(3) . . ?
C01H C01T H01T 106.2 . . ?
C01H C01T C02I 113.0(3) . . ?
C02A C01T C01H 110.0(3) . . ?
C02A C01T H01T 106.2 . . ?
C02A C01T C02I 114.6(3) . . ?
C02I C01T H01T 106.2 . . ?
C01A C01U C02C 123.9(3) . . ?
C022 C01U C01A 106.3(3) . . ?
C022 C01U C02C 129.3(3) . . ?
N00H C01V C01I 111.6(2) . . ?
N00H C01V H01V 108.2 . . ?
N00H C01V C01Z 110.3(3) . . ?
C01I C01V H01V 108.2 . . ?
C01I C01V C01Z 110.1(3) . . ?
C01Z C01V H01V 108.2 . . ?
C016 C01W H01W 121.5 . . ?
C02J C01W C016 117.1(3) . . ?
C02J C01W H01W 121.5 . . ?
C010 C01X H01X 119.4 . . ?
C010 C01X C027 121.2(3) . . ?
C027 C01X H01X 119.4 . . ?
C01I C01Y H01Y 119.5 . . ?
C01I C01Y C028 121.0(3) . . ?
C028 C01Y H01Y 119.5 . . ?
C01N C01Z C01V 123.5(3) . . ?
C02R C01Z C01N 106.6(3) . . ?
C02R C01Z C01V 129.3(3) . . ?
C02B C020 H020 120.7 . . ?
C02E C020 H020 120.7 . . ?
C02E C020 C02B 118.6(3) . . ?
C01C C021 H02I 109.5 . . ?
C01C C021 H02J 109.5 . . ?
C01C C021 H02K 109.5 . . ?
H02I C021 H02J 109.5 . . ?
H02I C021 H02K 109.5 . . ?
H02J C021 H02K 109.5 . . ?
N00K C022 H022 125.2 . . ?
C01U C022 N00K 109.7(3) . . ?
C01U C022 H022 125.2 . . ?
C018 C023 H023 106.3 . . ?
C01M C023 C018 115.0(3) . . ?
C01M C023 H023 106.3 . . ?
C02P C023 C018 114.7(3) . . ?
C02P C023 C01M 107.6(3) . . ?
C02P C023 H023 106.3 . . ?
C00V C024 H024 119.4 . . ?
C00V C024 C02J 121.2(3) . . ?
C02J C024 H024 119.4 . . ?
N00I C025 C01N 107.1(3) . . ?
N00I C025 C02N 130.6(3) . . ?
C02N C025 C01N 122.3(3) . . ?
O00A C026 C018 111.7(3) . . ?
O00E C026 O00A 123.0(3) . . ?
O00E C026 C018 125.3(3) . . ?
C01X C027 H027 119.1 . . ?
C029 C027 C01X 121.7(3) . . ?
C029 C027 H027 119.1 . . ?
C01Y C028 H028 120.7 . . ?
C02L C028 C01Y 118.6(3) . . ?
C02L C028 H028 120.7 . . ?
C01D C029 H029 121.4 . . ?
C027 C029 C01D 117.3(3) . . ?
C027 C029 H029 121.4 . . ?
C01T C02A H02U 117.7 . . ?
C030 C02A C01T 124.7(3) . . ?
C030 C02A H02U 117.7 . . ?
C01L C02B H02V 119.2 . . ?
C020 C02B C01L 121.6(3) . . ?
C020 C02B H02V 119.2 . . ?
N00J C02C C01L 111.9(3) . . ?
N00J C02C C01U 111.5(3) . . ?
N00J C02C H02W 108.5 . . ?
C01L C02C C01U 107.9(3) . . ?
C01L C02C H02W 108.5 . . ?
C01U C02C H02W 108.5 . . ?
N00F C02D H02A 109.5 . . ?
N00F C02D H02B 109.5 . . ?
N00F C02D H02C 109.5 . . ?
H02A C02D H02B 109.5 . . ?
H02A C02D H02C 109.5 . . ?
H02B C02D H02C 109.5 . . ?
C01K C02E Cl03 118.4(3) . . ?
C020 C02E Cl03 120.0(3) . . ?
C020 C02E C01K 121.7(3) . . ?
C01R C02F H3 120.7 . . ?
C02L C02F C01R 118.7(3) . . ?
C02L C02F H3 120.7 . . ?
H02X C02G H02Y 109.5 . . ?
H02X C02G H 109.5 . . ?
H02Y C02G H 109.5 . . ?
C02I C02G H02X 109.5 . . ?
C02I C02G H02Y 109.5 . . ?
C02I C02G H 109.5 . . ?
C018 C02H H4 109.5 . . ?
C018 C02H HA 109.5 . . ?
C018 C02H HB 109.5 . . ?
H4 C02H HA 109.5 . . ?
H4 C02H HB 109.5 . . ?
HA C02H HB 109.5 . . ?
N00J C02I C01J 104.8(2) . . ?
N00J C02I C01T 118.8(3) . . ?
N00J C02I C02G 109.2(3) . . ?
C01J C02I C01T 106.9(3) . . ?
C01J C02I C02G 107.7(3) . . ?
C02G C02I C01T 108.8(3) . . ?
C01W C02J C024 122.1(3) . . ?
C01W C02J H02L 119.0 . . ?
C024 C02J H02L 119.0 . . ?
C01H C02K H02Z 119.3 . . ?
C01H C02K C02T 121.5(3) . . ?
C02T C02K H02Z 119.3 . . ?
C028 C02L Cl04 118.3(3) . . ?
C02F C02L Cl04 119.9(3) . . ?
C02F C02L C028 121.7(3) . . ?
C017 C02M H02M 120.0 . . ?
C017 C02M H02N 120.0 . . ?
H02M C02M H02N 120.0 . . ?
C025 C02N H5 121.6 . . ?
C02X C02N C025 116.7(3) . . ?
C02X C02N H5 121.6 . . ?
C01E C02O H02D 120.0 . . ?
C01E C02O H02E 120.0 . . ?
H02D C02O H02E 120.0 . . ?
C023 C02P H6 118.0 . . ?
C02Y C02P C023 124.1(3) . . ?
C02Y C02P H6 118.0 . . ?
C01P C02Q H02F 109.5 . . ?
C01P C02Q H02G 109.5 . . ?
C01P C02Q H02H 109.5 . . ?
H02F C02Q H02G 109.5 . . ?
H02F C02Q H02H 109.5 . . ?
H02G C02Q H02H 109.5 . . ?
N00I C02R H7 125.1 . . ?
C01Z C02R N00I 109.9(3) . . ?
C01Z C02R H7 125.1 . . ?
C01S C02S H02 121.5 . . ?
C02T C02S C01S 117.0(3) . . ?
C02T C02S H02 121.5 . . ?
C02K C02T H1 119.0 . . ?
C02S C02T C02K 122.0(3) . . ?
C02S C02T H1 119.0 . . ?
O007 C02U H02O 109.5 . . ?
O007 C02U H02P 109.5 . . ?
O007 C02U H02Q 109.5 . . ?
H02O C02U H02P 109.5 . . ?
H02O C02U H02Q 109.5 . . ?
H02P C02U H02Q 109.5 . . ?
C01M C02V H8 119.2 . . ?
C01M C02V C02X 121.6(3) . . ?
C02X C02V H8 119.2 . . ?
N00D C02W H02R 109.5 . . ?
N00D C02W H02S 109.5 . . ?
N00D C02W H02T 109.5 . . ?
H02R C02W H02S 109.5 . . ?
H02R C02W H02T 109.5 . . ?
H02S C02W H02T 109.5 . . ?
C02N C02X C02V 122.2(3) . . ?
C02N C02X H9 118.9 . . ?
C02V C02X H9 118.9 . . ?
C02P C02Y H10 120.0 . . ?
C02P C02Y HC 120.0 . . ?
H10 C02Y HC 120.0 . . ?
N00K C02Z H2 109.5 . . ?
N00K C02Z HD 109.5 . . ?
N00K C02Z HE 109.5 . . ?
H2 C02Z HD 109.5 . . ?
H2 C02Z HE 109.5 . . ?
HD C02Z HE 109.5 . . ?
C02A C030 H03D 120.0 . . ?
C02A C030 H03E 120.0 . . ?
H03D C030 H03E 120.0 . . ?
O00A C031 H03I 109.5 . . ?
O00A C031 H03J 109.5 . . ?
O00A C031 H03K 109.5 . . ?
H03I C031 H03J 109.5 . . ?
H03I C031 H03K 109.5 . . ?
H03J C031 H03K 109.5 . . ?
O009 C032 H03F 109.5 . . ?
O009 C032 H03G 109.5 . . ?
O009 C032 H03H 109.5 . . ?
H03F C032 H03G 109.5 . . ?
H03F C032 H03H 109.5 . . ?
H03G C032 H03H 109.5 . . ?
N00I C033 H03L 109.5 . . ?
N00I C033 H03M 109.5 . . ?
N00I C033 H03N 109.5 . . ?
H03L C033 H03M 109.5 . . ?
H03L C033 H03N 109.5 . . ?
H03M C033 H03N 109.5 . . ?
O00B C034 H03A 109.5 . . ?
O00B C034 H03B 109.5 . . ?
O00B C034 H03C 109.5 . . ?
H03A C034 H03B 109.5 . . ?
H03A C034 H03C 109.5 . . ?
H03B C034 H03C 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
Cl02 C00T C00X C011 -176.8(2) . . . . ?
Cl02 C00T C019 C00U 176.4(2) . . . . ?
O005 C00N C01C N00G 2.6(4) . . . . ?
O005 C00N C01C C01G -124.9(3) . . . . ?
O005 C00N C01C C021 118.6(3) . . . . ?
O006 C014 C01P N00C 3.8(4) . . . . ?
O006 C014 C01P C015 -124.1(3) . . . . ?
O006 C014 C01P C02Q 119.1(4) . . . . ?
O007 C00N C01C N00G -177.3(2) . . . . ?
O007 C00N C01C C01G 55.2(3) . . . . ?
O007 C00N C01C C021 -61.3(3) . . . . ?
O008 C01J C02I N00J 5.2(4) . . . . ?
O008 C01J C02I C01T -121.7(3) . . . . ?
O008 C01J C02I C02G 121.5(4) . . . . ?
O009 C01J C02I N00J -174.5(3) . . . . ?
O009 C01J C02I C01T 58.5(3) . . . . ?
O009 C01J C02I C02G -58.3(3) . . . . ?
O00B C014 C01P N00C -177.3(3) . . . . ?
O00B C014 C01P C015 54.9(3) . . . . ?
O00B C014 C01P C02Q -61.9(4) . . . . ?
N00C C00L C00R C00Q -20.0(4) . . . . ?
N00C C00L C00R C013 165.1(3) . . . . ?
N00C C00L C00S C00P -41.5(4) . . . . ?
N00C C00L C00S C01B 130.1(3) . . . . ?
N00D C016 C01W C02J 179.8(3) . . . . ?
N00F C01D C029 C027 179.4(3) . . . . ?
N00G C00O C00W C012 -42.2(4) . . . . ?
N00G C00O C00W C01Q 130.7(3) . . . . ?
N00G C01C C01G C00V -55.5(3) . . . . ?
N00G C01C C01G C017 70.2(4) . . . . ?
N00H C018 C023 C01M -42.6(4) . . . . ?
N00H C018 C023 C02P 83.0(4) . . . . ?
N00H C018 C026 O00A -153.1(3) . . . . ?
N00H C018 C026 O00E 26.7(4) . . . . ?
N00H C01V C01Z C01N -39.1(4) . . . . ?
N00H C01V C01Z C02R 130.5(3) . . . . ?
N00I C025 C02N C02X 179.9(3) . . . . ?
N00K C01S C02S C02T 179.2(3) . . . . ?
C00L N00C C01P C014 -145.9(3) . . . . ?
C00L N00C C01P C015 -26.2(4) . . . . ?
C00L N00C C01P C02Q 100.0(3) . . . . ?
C00L C00R C013 C00Z 172.6(3) . . . . ?
C00L C00S C01B N00F -172.3(3) . . . . ?
C00M C00O C00W C012 -164.7(3) . . . . ?
C00M C00O C00W C01Q 8.1(4) . . . . ?
C00M C00U C019 C00T 0.6(5) . . . . ?
C00N C01C C01G C00V 63.0(3) . . . . ?
C00N C01C C01G C017 -171.3(3) . . . . ?
C00O N00G C01C C00N -140.5(3) . . . . ?
C00O N00G C01C C01G -21.5(4) . . . . ?
C00O N00G C01C C021 104.8(3) . . . . ?
C00O C00M C00U C019 -172.2(3) . . . . ?
C00O C00M C011 C00X 172.1(3) . . . . ?
C00O C00W C012 C00V -8.4(5) . . . . ?
C00O C00W C012 C016 172.9(3) . . . . ?
C00O C00W C01Q N00D -172.6(3) . . . . ?
C00P C00S C01B N00F 0.6(3) . . . . ?
C00P C010 C015 C01E -70.6(3) . . . . ?
C00P C010 C015 C01P 57.8(4) . . . . ?
C00P C010 C01X C027 -0.3(5) . . . . ?
C00P C01D C029 C027 -0.5(5) . . . . ?
C00Q C00R C013 C00Z -2.5(4) . . . . ?
C00Q C00Y C01F Cl01 178.1(2) . . . . ?
C00Q C00Y C01F C00Z -2.4(5) . . . . ?
C00R C00L C00S C00P -164.5(3) . . . . ?
C00R C00L C00S C01B 7.1(4) . . . . ?
C00R C00Q C00Y C01F 0.6(5) . . . . ?
C00S C00L C00R C00Q 102.7(3) . . . . ?
C00S C00L C00R C013 -72.2(3) . . . . ?
C00S C00P C010 C015 -6.0(5) . . . . ?
C00S C00P C010 C01X -179.5(3) . . . . ?
C00S C00P C01D N00F 0.5(3) . . . . ?
C00S C00P C01D C029 -179.6(3) . . . . ?
C00T C00X C011 C00M 0.3(5) . . . . ?
C00U C00M C00O N00G -20.9(4) . . . . ?
C00U C00M C00O C00W 101.5(3) . . . . ?
C00U C00M C011 C00X -2.6(4) . . . . ?
C00V C012 C016 N00D -178.1(3) . . . . ?
C00V C012 C016 C01W 1.9(5) . . . . ?
C00V C024 C02J C01W 1.7(5) . . . . ?
C00W C012 C016 N00D 0.9(3) . . . . ?
C00W C012 C016 C01W -179.2(3) . . . . ?
C00X C00T C019 C00U -3.0(5) . . . . ?
C00Y C00Q C00R C00L -173.0(3) . . . . ?
C00Y C00Q C00R C013 1.8(4) . . . . ?
C010 C00P C00S C00L -9.2(5) . . . . ?
C010 C00P C00S C01B 177.6(3) . . . . ?
C010 C00P C01D N00F -178.0(3) . . . . ?
C010 C00P C01D C029 2.0(5) . . . . ?
C010 C015 C01E C02O -132.8(4) . . . . ?
C010 C015 C01P N00C -51.2(4) . . . . ?
C010 C015 C01P C014 67.4(3) . . . . ?
C010 C015 C01P C02Q -177.2(3) . . . . ?
C010 C01X C027 C029 1.8(5) . . . . ?
C011 C00M C00O N00G 164.7(3) . . . . ?
C011 C00M C00O C00W -72.9(3) . . . . ?
C011 C00M C00U C019 2.1(4) . . . . ?
C012 C00V C01G C017 -69.2(3) . . . . ?
C012 C00V C01G C01C 59.2(3) . . . . ?
C012 C00V C024 C02J 0.1(5) . . . . ?
C012 C00W C01Q N00D 1.3(4) . . . . ?
C012 C016 C01W C02J -0.1(5) . . . . ?
C013 C00Z C01F Cl01 -178.8(2) . . . . ?
C013 C00Z C01F C00Y 1.7(5) . . . . ?
C015 C010 C01X C027 -173.6(3) . . . . ?
C016 N00D C01Q C00W -0.8(4) . . . . ?
C016 C01W C02J C024 -1.6(5) . . . . ?
C018 N00H C01V C01I -155.9(3) . . . . ?
C018 N00H C01V C01Z 81.4(3) . . . . ?
C018 C023 C02P C02Y 108.2(4) . . . . ?
C019 C00T C00X C011 2.5(5) . . . . ?
C01A C01H C01T C02A -68.3(4) . . . . ?
C01A C01H C01T C02I 61.2(4) . . . . ?
C01A C01H C02K C02T 1.6(5) . . . . ?
C01A C01S C02S C02T -1.3(5) . . . . ?
C01A C01U C022 N00K 0.2(4) . . . . ?
C01A C01U C02C N00J -39.5(4) . . . . ?
C01A C01U C02C C01L -162.7(3) . . . . ?
C01B N00F C01D C00P -0.2(4) . . . . ?
C01B N00F C01D C029 179.9(3) . . . . ?
C01C N00G C00O C00M -165.4(2) . . . . ?
C01C N00G C00O C00W 73.5(3) . . . . ?
C01D N00F C01B C00S -0.3(4) . . . . ?
C01D C00P C00S C00L 172.6(3) . . . . ?
C01D C00P C00S C01B -0.6(3) . . . . ?
C01D C00P C010 C015 172.0(3) . . . . ?
C01D C00P C010 C01X -1.5(4) . . . . ?
C01E C015 C01P N00C 74.3(3) . . . . ?
C01E C015 C01P C014 -167.1(3) . . . . ?
C01E C015 C01P C02Q -51.7(3) . . . . ?
C01F C00Z C013 C00R 0.8(5) . . . . ?
C01G C00V C012 C00W -6.2(5) . . . . ?
C01G C00V C012 C016 172.4(3) . . . . ?
C01G C00V C024 C02J -173.9(3) . . . . ?
C01H C01A C01S N00K -176.9(3) . . . . ?
C01H C01A C01S C02S 3.5(5) . . . . ?
C01H C01A C01U C022 176.3(3) . . . . ?
C01H C01A C01U C02C -11.3(5) . . . . ?
C01H C01T C02A C030 -138.3(4) . . . . ?
C01H C01T C02I N00J -54.8(4) . . . . ?
C01H C01T C02I C01J 63.3(3) . . . . ?
C01H C01T C02I C02G 179.4(3) . . . . ?
C01H C02K C02T C02S 0.5(6) . . . . ?
C01I C01R C02F C02L 0.1(5) . . . . ?
C01I C01V C01Z C01N -162.7(3) . . . . ?
C01I C01V C01Z C02R 6.9(5) . . . . ?
C01I C01Y C028 C02L 1.3(5) . . . . ?
C01M C01N C01Z C01V -9.4(5) . . . . ?
C01M C01N C01Z C02R 178.9(3) . . . . ?
C01M C01N C025 N00I -179.0(3) . . . . ?
C01M C01N C025 C02N 1.7(5) . . . . ?
C01M C023 C02P C02Y -122.5(4) . . . . ?
C01M C02V C02X C02N 0.8(5) . . . . ?
C01N C01M C023 C018 57.3(4) . . . . ?
C01N C01M C023 C02P -71.8(4) . . . . ?
C01N C01M C02V C02X 0.0(5) . . . . ?
C01N C01Z C02R N00I 0.0(4) . . . . ?
C01N C025 C02N C02X -0.9(5) . . . . ?
C01O C01K C02E Cl03 178.8(3) . . . . ?
C01O C01K C02E C020 -2.5(5) . . . . ?
C01O C01L C02B C020 -1.9(5) . . . . ?
C01O C01L C02C N00J -21.9(4) . . . . ?
C01O C01L C02C C01U 101.1(3) . . . . ?
C01P N00C C00L C00R -162.7(2) . . . . ?
C01P N00C C00L C00S 75.7(3) . . . . ?
C01P C015 C01E C02O 99.0(4) . . . . ?
C01Q N00D C016 C012 -0.1(4) . . . . ?
C01Q N00D C016 C01W 180.0(3) . . . . ?
C01Q C00W C012 C00V 177.4(3) . . . . ?
C01Q C00W C012 C016 -1.3(3) . . . . ?
C01R C01I C01V N00H 165.0(3) . . . . ?
C01R C01I C01V C01Z -72.1(4) . . . . ?
C01R C01I C01Y C028 0.0(5) . . . . ?
C01R C02F C02L Cl04 -177.3(3) . . . . ?
C01R C02F C02L C028 1.3(5) . . . . ?
C01S N00K C022 C01U -0.1(4) . . . . ?
C01S C01A C01H C01T 169.6(3) . . . . ?
C01S C01A C01H C02K -3.5(5) . . . . ?
C01S C01A C01U C022 -0.1(3) . . . . ?
C01S C01A C01U C02C 172.2(3) . . . . ?
C01S C02S C02T C02K -0.6(5) . . . . ?
C01T C01H C02K C02T -171.1(3) . . . . ?
C01U C01A C01H C01T -6.5(5) . . . . ?
C01U C01A C01H C02K -179.6(3) . . . . ?
C01U C01A C01S N00K 0.1(4) . . . . ?
C01U C01A C01S C02S -179.6(3) . . . . ?
C01V N00H C018 C023 -37.5(4) . . . . ?
C01V N00H C018 C026 -153.9(3) . . . . ?
C01V N00H C018 C02H 88.9(3) . . . . ?
C01V C01I C01R C02F 175.7(3) . . . . ?
C01V C01I C01Y C028 -176.3(3) . . . . ?
C01V C01Z C02R N00I -171.0(3) . . . . ?
C01X C010 C015 C01E 102.6(3) . . . . ?
C01X C010 C015 C01P -129.0(3) . . . . ?
C01X C027 C029 C01D -1.4(5) . . . . ?
C01Y C01I C01R C02F -0.7(5) . . . . ?
C01Y C01I C01V N00H -18.7(4) . . . . ?
C01Y C01I C01V C01Z 104.1(3) . . . . ?
C01Y C028 C02L Cl04 176.6(2) . . . . ?
C01Y C028 C02L C02F -2.0(5) . . . . ?
C01Z C01N C025 N00I 0.3(3) . . . . ?
C01Z C01N C025 C02N -179.1(3) . . . . ?
C021 C01C C01G C00V 178.2(2) . . . . ?
C021 C01C C01G C017 -56.1(3) . . . . ?
C022 N00K C01S C01A 0.0(4) . . . . ?
C022 N00K C01S C02S 179.6(3) . . . . ?
C022 C01U C02C N00J 131.0(3) . . . . ?
C022 C01U C02C C01L 7.8(5) . . . . ?
C023 C018 C026 O00A 81.7(3) . . . . ?
C023 C018 C026 O00E -98.5(4) . . . . ?
C023 C01M C01N C01Z -8.7(5) . . . . ?
C023 C01M C01N C025 170.3(3) . . . . ?
C023 C01M C02V C02X -171.3(3) . . . . ?
C024 C00V C012 C00W 179.6(3) . . . . ?
C024 C00V C012 C016 -1.8(4) . . . . ?
C024 C00V C01G C017 104.7(3) . . . . ?
C024 C00V C01G C01C -126.9(3) . . . . ?
C025 N00I C02R C01Z 0.2(4) . . . . ?
C025 C01N C01Z C01V 171.5(3) . . . . ?
C025 C01N C01Z C02R -0.2(4) . . . . ?
C025 C02N C02X C02V -0.3(5) . . . . ?
C026 C018 C023 C01M 72.7(3) . . . . ?
C026 C018 C023 C02P -161.7(3) . . . . ?
C02A C01T C02I N00J 72.4(4) . . . . ?
C02A C01T C02I C01J -169.5(3) . . . . ?
C02A C01T C02I C02G -53.4(3) . . . . ?
C02B C01L C01O C01K 1.5(5) . . . . ?
C02B C01L C02C N00J 163.8(3) . . . . ?
C02B C01L C02C C01U -73.2(4) . . . . ?
C02B C020 C02E Cl03 -179.2(3) . . . . ?
C02B C020 C02E C01K 2.1(5) . . . . ?
C02C N00J C02I C01J -143.7(3) . . . . ?
C02C N00J C02I C01T -24.5(4) . . . . ?
C02C N00J C02I C02G 101.1(3) . . . . ?
C02C C01L C01O C01K -172.8(3) . . . . ?
C02C C01L C02B C020 172.7(3) . . . . ?
C02C C01U C022 N00K -171.6(3) . . . . ?
C02D N00F C01B C00S -172.3(3) . . . . ?
C02D N00F C01D C00P 171.6(3) . . . . ?
C02D N00F C01D C029 -8.3(6) . . . . ?
C02E C01K C01O C01L 0.6(5) . . . . ?
C02E C020 C02B C01L 0.1(5) . . . . ?
C02H C018 C023 C01M -169.1(3) . . . . ?
C02H C018 C023 C02P -43.6(4) . . . . ?
C02H C018 C026 O00A -35.9(4) . . . . ?
C02H C018 C026 O00E 143.8(4) . . . . ?
C02I N00J C02C C01L -164.3(3) . . . . ?
C02I N00J C02C C01U 74.8(4) . . . . ?
C02I C01T C02A C030 93.0(4) . . . . ?
C02K C01H C01T C02A 104.3(4) . . . . ?
C02K C01H C01T C02I -126.1(3) . . . . ?
C02M C017 C01G C00V -138.3(4) . . . . ?
C02M C017 C01G C01C 94.0(4) . . . . ?
C02R N00I C025 C01N -0.3(4) . . . . ?
C02R N00I C025 C02N 179.0(3) . . . . ?
C02U O007 C00N O005 1.9(5) . . . . ?
C02U O007 C00N C01C -178.3(3) . . . . ?
C02V C01M C01N C01Z 179.9(3) . . . . ?
C02V C01M C01N C025 -1.1(5) . . . . ?
C02V C01M C023 C018 -131.6(3) . . . . ?
C02V C01M C023 C02P 99.3(4) . . . . ?
C02W N00D C016 C012 172.1(3) . . . . ?
C02W N00D C016 C01W -7.8(6) . . . . ?
C02W N00D C01Q C00W -173.2(3) . . . . ?
C02Z N00K C01S C01A 171.9(3) . . . . ?
C02Z N00K C01S C02S -8.5(6) . . . . ?
C02Z N00K C022 C01U -172.3(3) . . . . ?
C031 O00A C026 O00E -0.5(5) . . . . ?
C031 O00A C026 C018 179.3(3) . . . . ?
C032 O009 C01J O008 2.6(5) . . . . ?
C032 O009 C01J C02I -177.6(3) . . . . ?
C033 N00I C025 C01N 177.1(3) . . . . ?
C033 N00I C025 C02N -3.6(6) . . . . ?
C033 N00I C02R C01Z -177.3(3) . . . . ?
C034 O00B C014 O006 -5.3(6) . . . . ?
C034 O00B C014 C01P 175.6(4) . . . . ?

_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 3.513
_oxdiff_exptl_absorpt_empirical_full_min 0.686
