# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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. 
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data_liuhogxin_a761-12b_collect
_database_code_depnum_ccdc_archive 'CCDC 1879707'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2019-01-15 downloaded from the CCDC.
;
_audit_creation_date             2018-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 O7'
_chemical_formula_sum            'C22 H24 O7'
_chemical_formula_weight         400.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C88 H94 O28 '
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.13750(10)
_cell_length_b                   13.1527(2)
_cell_length_c                   16.3540(3)
_cell_angle_alpha                95.1870(10)
_cell_angle_beta                 95.2940(10)
_cell_angle_gamma                103.0400(10)
_cell_volume                     1894.04(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14738
_cell_measurement_temperature    100.00(18)
_cell_measurement_theta_max      73.7050
_cell_measurement_theta_min      5.3880
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19534
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.142
_diffrn_reflns_theta_min         3.472
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(18)
_diffrn_detector                 'Pilatus3R 200K-A'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  28.00   0.50    0.50    --    0.00 -77.00  60.00  102
  2  ω    -32.00  31.00   0.50    0.50    --    0.00 -82.00-150.00  126
  3  ω     -6.00  51.00   0.50    0.50    --    0.00  38.00  60.00  114
  4  ω    -30.00  30.00   0.50    0.50    --    0.00 -82.00   0.00  120
  5  ω    -30.00  17.00   0.50    0.50    --    0.00 -82.00 -60.00   94
  6  ω     -4.00  27.00   0.50    0.50    --    0.00 -82.00-120.00   62
  7  ω      7.00  44.00   0.50    0.81    --   95.20 -30.00  90.00   74
  8  ω      7.00 112.00   0.50    0.81    --   95.20 -30.00-180.00  210
  9  ω     27.00 116.00   0.50    0.81    --   95.20 -82.00   0.00  178
 10  ω     77.00 104.00   0.50    0.81    --   95.20 -82.00-120.00   54
 11  ω     37.00 109.00   0.50    0.81    --   95.20 -61.00-120.00  144
 12  ω     42.00 126.00   0.50    0.81    --   95.20 -82.00 120.00  168
 13  ω     10.00  35.00   0.50    0.81    --   95.20 -61.00  90.00   50
 14  ω     22.00  49.00   0.50    0.81    --   95.20 -82.00-120.00   54
 15  ω     82.00 107.00   0.50    0.81    --   95.20 -82.00-180.00   50
 16  ω      7.00  33.00   0.50    0.81    --   95.20 -82.00 -90.00   52
 17  ω     32.00 116.00   0.50    0.81    --   95.20 -61.00 120.00  168
 18  ω     29.00 115.00   0.50    0.81    --   95.20 -61.00   0.00  172
 19  ω     65.00 111.00   0.50    0.81    --   95.20 -82.00 -90.00   92
 20  ω     86.00 111.00   0.50    0.81    --   95.20 -82.00  30.00   50
 21  ω    117.00 142.00   0.50    0.81    --   95.20  30.00-120.00   50
 22  ω    159.00 185.00   0.50    0.81    --   95.20  30.00-120.00   52
 23  ω     23.00 104.00   0.50    0.81    --   95.20 -15.00 -90.00  162
 24  ω     23.00  49.00   0.50    0.81    --   95.20 -82.00-180.00   52
 25  ω     80.00 184.00   0.50    0.81    --   95.20   0.00-180.00  208
 26  ω      6.00  62.00   0.50    0.81    --   95.20   0.00-180.00  112
;
_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      0.0712575000
_diffrn_orient_matrix_UB_12      0.0165570000
_diffrn_orient_matrix_UB_13      -0.0809969000
_diffrn_orient_matrix_UB_21      0.1455146000
_diffrn_orient_matrix_UB_22      0.0692050000
_diffrn_orient_matrix_UB_23      0.0494802000
_diffrn_orient_matrix_UB_31      0.0640908000
_diffrn_orient_matrix_UB_32      -0.0978990000
_diffrn_orient_matrix_UB_33      0.0077791000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6866
_reflns_number_total             7411
_reflns_odcompleteness_completeness 99.56
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         7411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+0.7972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1009
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1'(H1'), C1A'(H1A')
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C15A(H15C,H15D), C2'(H2'A,H2'B), C2A'(H2AA,H2AB)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C3(H3A), C1(H1A), C2(H2), C1A(H1AA), C3A(H3AA), C12A(H12A), C2A(H2A)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C5'(H5'A,H5'B,H5'C), C4'(H4'A,H4'B,H4'C), C16A(H16D,H16E,
 H16F), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C5A'(H5AA,H5AB,H5AC),
 C4A'(H4AA,H4AB,H4AC)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O3'(H3'), O1'(H1'A), O7'(H7')
;
_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
O6 O 0.32143(10) 0.25462(7) 0.59614(5) 0.02008(18) Uani 1 1 d . . . . .
O4 O 0.41189(9) 0.42509(6) 0.58883(5) 0.02072(18) Uani 1 1 d . . . . .
O5 O 0.13446(10) 0.14689(7) 0.47288(5) 0.02229(19) Uani 1 1 d . . . . .
O4' O 0.69800(10) 0.11040(7) 0.03195(5) 0.0256(2) Uani 1 1 d . . . . .
O2 O 0.12249(10) 0.59298(7) 0.48026(6) 0.0245(2) Uani 1 1 d . . . . .
O1 O 0.24017(11) 0.74775(7) 0.58441(6) 0.0280(2) Uani 1 1 d . . . . .
H1 H 0.1817 0.7146 0.5450 0.042 Uiso 1 1 calc GR . . . .
O7 O 0.63823(10) 0.28700(8) 0.60635(6) 0.0278(2) Uani 1 1 d . . . . .
O3 O 0.13162(11) 0.51163(7) 0.33085(6) 0.0271(2) Uani 1 1 d . . . . .
H3 H 0.1421 0.5640 0.3641 0.041 Uiso 1 1 calc GR . . . .
O2' O 0.35035(11) 0.07500(7) 0.18532(6) 0.0285(2) Uani 1 1 d . . . . .
O5' O 0.79780(11) 0.26860(8) -0.00412(6) 0.0301(2) Uani 1 1 d . . . . .
O3' O 0.46672(13) -0.04772(8) 0.25908(6) 0.0336(2) Uani 1 1 d . . . . .
H3' H 0.4019 -0.0158 0.2468 0.050 Uiso 1 1 calc GR . . . .
O1' O 0.15427(11) 0.12813(9) 0.09379(7) 0.0366(2) Uani 1 1 d . . . . .
H1'A H 0.1825 0.0941 0.1292 0.055 Uiso 1 1 calc GR . . . .
O6' O 0.61181(12) 0.38268(8) -0.04079(6) 0.0357(2) Uani 1 1 d . . . . .
O7' O 0.88377(15) 0.12196(11) -0.11657(8) 0.0518(3) Uani 1 1 d . . . . .
H7' H 0.8750 0.1177 -0.0675 0.078 Uiso 1 1 calc GR . . . .
C4 C 0.41393(14) 0.52670(9) 0.61743(8) 0.0208(2) Uani 1 1 d . . . . .
C5 C 0.31401(14) 0.58080(10) 0.58030(8) 0.0214(2) Uani 1 1 d . . . . .
C1' C 0.39255(14) 0.20770(9) 0.53232(7) 0.0205(2) Uani 1 1 d . . . . .
H1' H 0.4182 0.2579 0.4921 0.025 Uiso 1 1 calc R . . . .
C7 C 0.20690(14) 0.53737(9) 0.50680(8) 0.0207(2) Uani 1 1 d . . . . .
C10 C 0.14423(14) 0.24182(10) 0.44042(8) 0.0208(2) Uani 1 1 d . . . . .
C8 C 0.18793(13) 0.43295(10) 0.45707(8) 0.0200(2) Uani 1 1 d . . . . .
C9 C 0.19872(13) 0.33813(10) 0.49005(7) 0.0196(2) Uani 1 1 d . . . . .
C13 C 0.13508(14) 0.42665(10) 0.37243(8) 0.0222(3) Uani 1 1 d . . . . .
C8A C 0.42548(14) 0.16913(10) 0.07645(8) 0.0221(3) Uani 1 1 d . . . . .
C14 C 0.27007(13) 0.34337(9) 0.57891(8) 0.0198(2) Uani 1 1 d . . . . .
C7A C 0.44932(14) 0.09391(10) 0.13614(8) 0.0224(3) Uani 1 1 d . . . . .
C6 C 0.32684(15) 0.68682(10) 0.61452(8) 0.0238(3) Uani 1 1 d . . . . .
C5A C 0.57188(15) 0.03895(10) 0.14493(8) 0.0231(3) Uani 1 1 d . . . . .
C15 C 0.16839(14) 0.36117(10) 0.64526(8) 0.0232(3) Uani 1 1 d . . . . .
H15A H 0.2280 0.3753 0.6990 0.028 Uiso 1 1 calc R . . . .
H15B H 0.1295 0.4224 0.6358 0.028 Uiso 1 1 calc R . . . .
C9A C 0.54002(15) 0.23377(10) 0.03723(8) 0.0237(3) Uani 1 1 d . . . . .
C4A C 0.69027(15) 0.04749(10) 0.09430(8) 0.0242(3) Uani 1 1 d . . . . .
C15A C 0.78451(15) 0.26717(10) 0.13692(8) 0.0242(3) Uani 1 1 d . . . . .
H15C H 0.7314 0.2302 0.1782 0.029 Uiso 1 1 calc R . . . .
H15D H 0.8859 0.2554 0.1409 0.029 Uiso 1 1 calc R . . . .
C3' C 0.27413(14) 0.11157(10) 0.48951(8) 0.0220(3) Uani 1 1 d . . . . .
C11 C 0.08536(14) 0.23711(10) 0.35759(8) 0.0237(3) Uani 1 1 d . . . . .
C12 C 0.08742(14) 0.33050(10) 0.32454(8) 0.0238(3) Uani 1 1 d . . . . .
H12 H 0.0559 0.3286 0.2686 0.029 Uiso 1 1 calc R . . . .
C14A C 0.70291(15) 0.22213(10) 0.05125(8) 0.0240(3) Uani 1 1 d . . . . .
C3 C 0.52323(15) 0.57345(10) 0.68233(8) 0.0244(3) Uani 1 1 d . . . . .
H3A H 0.5890 0.5361 0.7049 0.029 Uiso 1 1 calc R . . . .
C1 C 0.43568(15) 0.73294(10) 0.68066(8) 0.0264(3) Uani 1 1 d . . . . .
H1A H 0.4424 0.8017 0.7029 0.032 Uiso 1 1 calc R . . . .
C2' C 0.53721(14) 0.18890(10) 0.57417(8) 0.0241(3) Uani 1 1 d . . . . .
H2'A H 0.5144 0.1461 0.6188 0.029 Uiso 1 1 calc R . . . .
H2'B H 0.5848 0.1513 0.5347 0.029 Uiso 1 1 calc R . . . .
C13A C 0.27577(15) 0.18351(11) 0.06271(8) 0.0269(3) Uani 1 1 d . . . . .
C16 C 0.03592(15) 0.26687(11) 0.64565(9) 0.0283(3) Uani 1 1 d . . . . .
H16A H -0.0202 0.2500 0.5916 0.043 Uiso 1 1 calc GR . . . .
H16B H -0.0290 0.2836 0.6852 0.043 Uiso 1 1 calc GR . . . .
H16C H 0.0736 0.2077 0.6604 0.043 Uiso 1 1 calc GR . . . .
C5' C 0.23092(16) 0.02615(10) 0.54547(8) 0.0264(3) Uani 1 1 d . . . . .
H5'A H 0.2044 0.0562 0.5961 0.040 Uiso 1 1 calc GR . . . .
H5'B H 0.3150 -0.0048 0.5574 0.040 Uiso 1 1 calc GR . . . .
H5'C H 0.1461 -0.0269 0.5183 0.040 Uiso 1 1 calc GR . . . .
C10A C 0.50277(16) 0.30812(11) -0.01119(8) 0.0288(3) Uani 1 1 d . . . . .
C6A C 0.57350(16) -0.03045(10) 0.20730(8) 0.0272(3) Uani 1 1 d . . . . .
C2 C 0.53350(15) 0.67746(11) 0.71342(8) 0.0275(3) Uani 1 1 d . . . . .
H2 H 0.6073 0.7097 0.7568 0.033 Uiso 1 1 calc R . . . .
C1A C 0.68686(17) -0.08507(11) 0.21667(9) 0.0313(3) Uani 1 1 d . . . . .
H1AA H 0.6876 -0.1287 0.2583 0.038 Uiso 1 1 calc R . . . .
C4' C 0.32234(16) 0.06899(10) 0.40925(8) 0.0274(3) Uani 1 1 d . . . . .
H4'A H 0.2483 0.0069 0.3853 0.041 Uiso 1 1 calc GR . . . .
H4'B H 0.4185 0.0520 0.4204 0.041 Uiso 1 1 calc GR . . . .
H4'C H 0.3307 0.1212 0.3714 0.041 Uiso 1 1 calc GR . . . .
C3A C 0.80028(16) -0.00840(11) 0.10300(9) 0.0302(3) Uani 1 1 d . . . . .
H3AA H 0.8757 -0.0018 0.0680 0.036 Uiso 1 1 calc R . . . .
C16A C 0.79450(16) 0.38446(10) 0.15541(9) 0.0286(3) Uani 1 1 d . . . . .
H16D H 0.8462 0.4214 0.1145 0.043 Uiso 1 1 calc GR . . . .
H16E H 0.8491 0.4096 0.2091 0.043 Uiso 1 1 calc GR . . . .
H16F H 0.6944 0.3962 0.1543 0.043 Uiso 1 1 calc GR . . . .
C12A C 0.24281(17) 0.25641(11) 0.01195(9) 0.0310(3) Uani 1 1 d . . . . .
H12A H 0.1436 0.2632 0.0029 0.037 Uiso 1 1 calc R . . . .
C11A C 0.35280(17) 0.31888(11) -0.02534(9) 0.0326(3) Uani 1 1 d . . . . .
C2A C 0.79755(17) -0.07467(11) 0.16459(9) 0.0331(3) Uani 1 1 d . . . . .
H2A H 0.8717 -0.1125 0.1706 0.040 Uiso 1 1 calc R . . . .
C17 C 0.01530(17) 0.13424(11) 0.30575(9) 0.0308(3) Uani 1 1 d . . . . .
H17A H 0.0832 0.0883 0.3097 0.046 Uiso 1 1 calc GR . . . .
H17B H -0.0037 0.1463 0.2492 0.046 Uiso 1 1 calc GR . . . .
H17C H -0.0783 0.1024 0.3253 0.046 Uiso 1 1 calc GR . . . .
C1A' C 0.73626(17) 0.25113(12) -0.08970(8) 0.0348(3) Uani 1 1 d . . . . .
H1A' H 0.6462 0.1928 -0.0969 0.042 Uiso 1 1 calc R . . . .
C3A' C 0.68877(19) 0.35064(13) -0.10968(9) 0.0407(4) Uani 1 1 d . . . . .
C2A' C 0.8563(2) 0.21845(16) -0.13774(10) 0.0489(5) Uani 1 1 d . . . . .
H2AA H 0.8235 0.2118 -0.1965 0.059 Uiso 1 1 calc R . . . .
H2AB H 0.9496 0.2726 -0.1262 0.059 Uiso 1 1 calc R . . . .
C17A C 0.3121(2) 0.39732(13) -0.07926(11) 0.0463(4) Uani 1 1 d . . . . .
H17D H 0.3902 0.4610 -0.0697 0.069 Uiso 1 1 calc GR . . . .
H17E H 0.2181 0.4120 -0.0663 0.069 Uiso 1 1 calc GR . . . .
H17F H 0.3020 0.3690 -0.1363 0.069 Uiso 1 1 calc GR . . . .
C5A' C 0.5849(2) 0.33115(15) -0.19013(10) 0.0523(5) Uani 1 1 d . . . . .
H5AA H 0.4961 0.2776 -0.1858 0.079 Uiso 1 1 calc GR . . . .
H5AB H 0.6367 0.3086 -0.2343 0.079 Uiso 1 1 calc GR . . . .
H5AC H 0.5563 0.3949 -0.2012 0.079 Uiso 1 1 calc GR . . . .
C4A' C 0.8226(2) 0.44415(15) -0.10981(11) 0.0536(5) Uani 1 1 d . . . . .
H4AA H 0.7871 0.5075 -0.1099 0.080 Uiso 1 1 calc GR . . . .
H4AB H 0.8721 0.4347 -0.1583 0.080 Uiso 1 1 calc GR . . . .
H4AC H 0.8928 0.4490 -0.0614 0.080 Uiso 1 1 calc GR . . . .
H7 H 0.580(2) 0.3292(16) 0.6232(13) 0.051(6) 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
O6 C1' 1.4429(14) . ?
O6 C14 1.3943(14) . ?
O4 C4 1.3709(15) . ?
O4 C14 1.4704(14) . ?
O5 C10 1.3882(15) . ?
O5 C3' 1.4646(15) . ?
O4' C4A 1.3670(16) . ?
O4' C14A 1.4646(16) . ?
O2 C7 1.2523(15) . ?
O1 H1 0.8200 . ?
O1 C6 1.3407(16) . ?
O7 C2' 1.4297(16) . ?
O7 H7 0.89(2) . ?
O3 H3 0.8200 . ?
O3 C13 1.3645(15) . ?
O2' C7A 1.2631(15) . ?
O5' C14A 1.3968(15) . ?
O5' C1A' 1.4375(16) . ?
O3' H3' 0.8200 . ?
O3' C6A 1.3445(17) . ?
O1' H1'A 0.8200 . ?
O1' C13A 1.3519(17) . ?
O6' C10A 1.3867(17) . ?
O6' C3A' 1.461(2) . ?
O7' H7' 0.8200 . ?
O7' C2A' 1.414(2) . ?
C4 C5 1.4064(18) . ?
C4 C3 1.3824(18) . ?
C5 C7 1.4613(18) . ?
C5 C6 1.4298(17) . ?
C1' H1' 0.9800 . ?
C1' C3' 1.5305(17) . ?
C1' C2' 1.5127(17) . ?
C7 C8 1.4974(17) . ?
C10 C9 1.4022(17) . ?
C10 C11 1.4012(18) . ?
C8 C9 1.4224(17) . ?
C8 C13 1.4122(18) . ?
C9 C14 1.5260(17) . ?
C13 C12 1.3826(18) . ?
C8A C7A 1.4873(18) . ?
C8A C9A 1.4320(18) . ?
C8A C13A 1.4232(19) . ?
C14 C15 1.5276(17) . ?
C7A C5A 1.4669(18) . ?
C6 C1 1.3921(19) . ?
C5A C4A 1.4127(18) . ?
C5A C6A 1.4303(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.5261(18) . ?
C9A C14A 1.5288(18) . ?
C9A C10A 1.3928(19) . ?
C4A C3A 1.377(2) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C14A 1.5257(17) . ?
C15A C16A 1.5254(18) . ?
C3' C5' 1.5192(17) . ?
C3' C4' 1.5216(17) . ?
C11 C12 1.3830(19) . ?
C11 C17 1.5036(18) . ?
C12 H12 0.9300 . ?
C3 H3A 0.9300 . ?
C3 C2 1.3950(18) . ?
C1 H1A 0.9300 . ?
C1 C2 1.377(2) . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C13A C12A 1.388(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?
C10A C11A 1.409(2) . ?
C6A C1A 1.393(2) . ?
C2 H2 0.9300 . ?
C1A H1AA 0.9300 . ?
C1A C2A 1.373(2) . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C4' H4'C 0.9600 . ?
C3A H3AA 0.9300 . ?
C3A C2A 1.389(2) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C12A H12A 0.9300 . ?
C12A C11A 1.374(2) . ?
C11A C17A 1.503(2) . ?
C2A H2A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C1A' H1A' 0.9800 . ?
C1A' C3A' 1.522(2) . ?
C1A' C2A' 1.522(2) . ?
C3A' C5A' 1.515(2) . ?
C3A' C4A' 1.527(2) . ?
C2A' H2AA 0.9700 . ?
C2A' H2AB 0.9700 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C5A' H5AA 0.9600 . ?
C5A' H5AB 0.9600 . ?
C5A' H5AC 0.9600 . ?
C4A' H4AA 0.9600 . ?
C4A' H4AB 0.9600 . ?
C4A' H4AC 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
C14 O6 C1' 116.63(9) . . ?
C4 O4 C14 120.40(9) . . ?
C10 O5 C3' 117.97(9) . . ?
C4A O4' C14A 119.29(9) . . ?
C6 O1 H1 109.5 . . ?
C2' O7 H7 106.2(13) . . ?
C13 O3 H3 109.5 . . ?
C14A O5' C1A' 116.17(10) . . ?
C6A O3' H3' 109.5 . . ?
C13A O1' H1'A 109.5 . . ?
C10A O6' C3A' 119.19(11) . . ?
C2A' O7' H7' 109.5 . . ?
O4 C4 C5 121.45(11) . . ?
O4 C4 C3 116.11(11) . . ?
C3 C4 C5 122.40(12) . . ?
C4 C5 C7 123.91(11) . . ?
C4 C5 C6 116.84(12) . . ?
C6 C5 C7 119.12(11) . . ?
O6 C1' H1' 108.8 . . ?
O6 C1' C3' 106.36(9) . . ?
O6 C1' C2' 106.47(10) . . ?
C3' C1' H1' 108.8 . . ?
C2' C1' H1' 108.8 . . ?
C2' C1' C3' 117.35(10) . . ?
O2 C7 C5 117.79(11) . . ?
O2 C7 C8 115.02(11) . . ?
C5 C7 C8 127.17(11) . . ?
O5 C10 C9 121.47(11) . . ?
O5 C10 C11 116.94(11) . . ?
C11 C10 C9 121.37(11) . . ?
C9 C8 C7 125.28(11) . . ?
C13 C8 C7 116.21(11) . . ?
C13 C8 C9 117.91(11) . . ?
C10 C9 C8 119.54(11) . . ?
C10 C9 C14 121.26(11) . . ?
C8 C9 C14 119.20(11) . . ?
O3 C13 C8 124.29(12) . . ?
O3 C13 C12 114.91(11) . . ?
C12 C13 C8 120.76(12) . . ?
C9A C8A C7A 126.31(12) . . ?
C13A C8A C7A 116.01(11) . . ?
C13A C8A C9A 117.47(12) . . ?
O6 C14 O4 101.95(9) . . ?
O6 C14 C9 114.16(10) . . ?
O6 C14 C15 106.01(10) . . ?
O4 C14 C9 106.85(9) . . ?
O4 C14 C15 112.08(10) . . ?
C9 C14 C15 115.11(10) . . ?
O2' C7A C8A 115.33(11) . . ?
O2' C7A C5A 116.17(11) . . ?
C5A C7A C8A 128.49(11) . . ?
O1 C6 C5 123.03(12) . . ?
O1 C6 C1 116.50(11) . . ?
C1 C6 C5 120.45(12) . . ?
C4A C5A C7A 124.54(12) . . ?
C4A C5A C6A 116.08(12) . . ?
C6A C5A C7A 119.37(12) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.40(11) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C8A C9A C14A 119.28(11) . . ?
C10A C9A C8A 119.80(12) . . ?
C10A C9A C14A 120.90(12) . . ?
O4' C4A C5A 120.82(12) . . ?
O4' C4A C3A 116.60(12) . . ?
C3A C4A C5A 122.56(13) . . ?
H15C C15A H15D 107.8 . . ?
C14A C15A H15C 109.1 . . ?
C14A C15A H15D 109.1 . . ?
C16A C15A H15C 109.1 . . ?
C16A C15A H15D 109.1 . . ?
C16A C15A C14A 112.47(11) . . ?
O5 C3' C1' 106.11(9) . . ?
O5 C3' C5' 103.44(10) . . ?
O5 C3' C4' 110.35(10) . . ?
C5' C3' C1' 113.29(11) . . ?
C5' C3' C4' 111.74(11) . . ?
C4' C3' C1' 111.45(10) . . ?
C10 C11 C17 121.82(12) . . ?
C12 C11 C10 118.28(12) . . ?
C12 C11 C17 119.85(12) . . ?
C13 C12 C11 121.79(12) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
O4' C14A C9A 106.83(10) . . ?
O4' C14A C15A 112.70(10) . . ?
O5' C14A O4' 102.39(10) . . ?
O5' C14A C9A 114.77(11) . . ?
O5' C14A C15A 105.16(10) . . ?
C15A C14A C9A 114.47(11) . . ?
C4 C3 H3A 120.5 . . ?
C4 C3 C2 119.09(12) . . ?
C2 C3 H3A 120.5 . . ?
C6 C1 H1A 119.8 . . ?
C2 C1 C6 120.44(12) . . ?
C2 C1 H1A 119.8 . . ?
O7 C2' C1' 109.93(10) . . ?
O7 C2' H2'A 109.7 . . ?
O7 C2' H2'B 109.7 . . ?
C1' C2' H2'A 109.7 . . ?
C1' C2' H2'B 109.7 . . ?
H2'A C2' H2'B 108.2 . . ?
O1' C13A C8A 125.12(12) . . ?
O1' C13A C12A 114.06(12) . . ?
C12A C13A C8A 120.79(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3' C5' H5'A 109.5 . . ?
C3' C5' H5'B 109.5 . . ?
C3' C5' H5'C 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
O6' C10A C9A 122.20(13) . . ?
O6' C10A C11A 115.99(12) . . ?
C9A C10A C11A 121.46(13) . . ?
O3' C6A C5A 122.67(12) . . ?
O3' C6A C1A 116.38(12) . . ?
C1A C6A C5A 120.95(13) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.74(13) . . ?
C1 C2 H2 119.6 . . ?
C6A C1A H1AA 119.9 . . ?
C2A C1A C6A 120.17(14) . . ?
C2A C1A H1AA 119.9 . . ?
C3' C4' H4'A 109.5 . . ?
C3' C4' H4'B 109.5 . . ?
C3' C4' H4'C 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C4A C3A H3AA 120.3 . . ?
C4A C3A C2A 119.35(13) . . ?
C2A C3A H3AA 120.3 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C13A C12A H12A 119.1 . . ?
C11A C12A C13A 121.77(13) . . ?
C11A C12A H12A 119.1 . . ?
C10A C11A C17A 121.42(14) . . ?
C12A C11A C10A 118.65(13) . . ?
C12A C11A C17A 119.92(14) . . ?
C1A C2A C3A 120.87(13) . . ?
C1A C2A H2A 119.6 . . ?
C3A C2A H2A 119.6 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5' C1A' H1A' 108.7 . . ?
O5' C1A' C3A' 106.74(12) . . ?
O5' C1A' C2A' 106.30(13) . . ?
C3A' C1A' H1A' 108.7 . . ?
C3A' C1A' C2A' 117.41(13) . . ?
C2A' C1A' H1A' 108.7 . . ?
O6' C3A' C1A' 106.74(11) . . ?
O6' C3A' C5A' 110.74(15) . . ?
O6' C3A' C4A' 103.42(13) . . ?
C1A' C3A' C4A' 113.12(15) . . ?
C5A' C3A' C1A' 111.04(14) . . ?
C5A' C3A' C4A' 111.41(13) . . ?
O7' C2A' C1A' 111.64(13) . . ?
O7' C2A' H2AA 109.3 . . ?
O7' C2A' H2AB 109.3 . . ?
C1A' C2A' H2AA 109.3 . . ?
C1A' C2A' H2AB 109.3 . . ?
H2AA C2A' H2AB 108.0 . . ?
C11A C17A H17D 109.5 . . ?
C11A C17A H17E 109.5 . . ?
C11A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C3A' C5A' H5AA 109.5 . . ?
C3A' C5A' H5AB 109.5 . . ?
C3A' C5A' H5AC 109.5 . . ?
H5AA C5A' H5AB 109.5 . . ?
H5AA C5A' H5AC 109.5 . . ?
H5AB C5A' H5AC 109.5 . . ?
C3A' C4A' H4AA 109.5 . . ?
C3A' C4A' H4AB 109.5 . . ?
C3A' C4A' H4AC 109.5 . . ?
H4AA C4A' H4AB 109.5 . . ?
H4AA C4A' H4AC 109.5 . . ?
H4AB C4A' H4AC 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
O6 C1' C3' O5 47.29(12) . . . . ?
O6 C1' C3' C5' -65.52(13) . . . . ?
O6 C1' C3' C4' 167.45(10) . . . . ?
O6 C1' C2' O7 -64.61(12) . . . . ?
O6 C14 C15 C16 -58.75(13) . . . . ?
O4 C4 C5 C7 -3.46(18) . . . . ?
O4 C4 C5 C6 -179.38(11) . . . . ?
O4 C4 C3 C2 178.79(11) . . . . ?
O4 C14 C15 C16 -169.16(10) . . . . ?
O5 C10 C9 C8 -171.59(11) . . . . ?
O5 C10 C9 C14 8.62(17) . . . . ?
O5 C10 C11 C12 177.21(11) . . . . ?
O5 C10 C11 C17 -0.27(18) . . . . ?
O4' C4A C3A C2A -179.24(11) . . . . ?
O2 C7 C8 C9 -143.75(12) . . . . ?
O2 C7 C8 C13 27.20(15) . . . . ?
O1 C6 C1 C2 -177.50(12) . . . . ?
O3 C13 C12 C11 179.56(12) . . . . ?
O2' C7A C5A C4A 178.12(11) . . . . ?
O2' C7A C5A C6A -0.49(17) . . . . ?
O5' C1A' C3A' O6' -43.76(14) . . . . ?
O5' C1A' C3A' C5A' -164.55(13) . . . . ?
O5' C1A' C3A' C4A' 69.32(16) . . . . ?
O5' C1A' C2A' O7' 63.99(16) . . . . ?
O3' C6A C1A C2A 177.86(12) . . . . ?
O1' C13A C12A C11A -179.51(13) . . . . ?
O6' C10A C11A C12A -171.36(12) . . . . ?
O6' C10A C11A C17A 8.1(2) . . . . ?
C4 O4 C14 O6 -147.55(10) . . . . ?
C4 O4 C14 C9 92.36(12) . . . . ?
C4 O4 C14 C15 -34.60(14) . . . . ?
C4 C5 C7 O2 179.10(11) . . . . ?
C4 C5 C7 C8 -2.47(19) . . . . ?
C4 C5 C6 O1 179.06(11) . . . . ?
C4 C5 C6 C1 0.96(18) . . . . ?
C4 C3 C2 C1 0.5(2) . . . . ?
C5 C4 C3 C2 1.24(19) . . . . ?
C5 C7 C8 C9 37.79(19) . . . . ?
C5 C7 C8 C13 -151.26(12) . . . . ?
C5 C6 C1 C2 0.72(19) . . . . ?
C1' O6 C14 O4 -75.81(11) . . . . ?
C1' O6 C14 C9 39.00(13) . . . . ?
C1' O6 C14 C15 166.77(10) . . . . ?
C7 C5 C6 O1 2.95(18) . . . . ?
C7 C5 C6 C1 -175.16(11) . . . . ?
C7 C8 C9 C10 164.95(11) . . . . ?
C7 C8 C9 C14 -15.25(18) . . . . ?
C7 C8 C13 O3 14.46(18) . . . . ?
C7 C8 C13 C12 -168.07(11) . . . . ?
C10 O5 C3' C1' 44.83(13) . . . . ?
C10 O5 C3' C5' 164.31(10) . . . . ?
C10 O5 C3' C4' -76.04(13) . . . . ?
C10 C9 C14 O6 20.40(16) . . . . ?
C10 C9 C14 O4 132.30(11) . . . . ?
C10 C9 C14 C15 -102.56(13) . . . . ?
C10 C11 C12 C13 -4.89(19) . . . . ?
C8 C9 C14 O6 -159.40(10) . . . . ?
C8 C9 C14 O4 -47.50(14) . . . . ?
C8 C9 C14 C15 77.64(14) . . . . ?
C8 C13 C12 C11 1.86(19) . . . . ?
C9 C10 C11 C12 2.46(19) . . . . ?
C9 C10 C11 C17 -175.03(12) . . . . ?
C9 C8 C13 O3 -173.90(11) . . . . ?
C9 C8 C13 C12 3.58(18) . . . . ?
C9 C14 C15 C16 68.46(14) . . . . ?
C13 C8 C9 C10 -5.86(17) . . . . ?
C13 C8 C9 C14 173.94(11) . . . . ?
C8A C7A C5A C4A -1.6(2) . . . . ?
C8A C7A C5A C6A 179.78(12) . . . . ?
C8A C9A C14A O4' 52.41(14) . . . . ?
C8A C9A C14A O5' 165.14(11) . . . . ?
C8A C9A C14A C15A -73.09(15) . . . . ?
C8A C9A C10A O6' 170.56(12) . . . . ?
C8A C9A C10A C11A -2.5(2) . . . . ?
C8A C13A C12A C11A -1.5(2) . . . . ?
C14 O6 C1' C3' -101.57(11) . . . . ?
C14 O6 C1' C2' 132.55(10) . . . . ?
C14 O4 C4 C5 -53.06(15) . . . . ?
C14 O4 C4 C3 129.36(12) . . . . ?
C7A C8A C9A C14A 4.56(19) . . . . ?
C7A C8A C9A C10A -173.71(12) . . . . ?
C7A C8A C13A O1' -6.00(19) . . . . ?
C7A C8A C13A C12A 176.21(12) . . . . ?
C7A C5A C4A O4' 0.31(19) . . . . ?
C7A C5A C4A C3A -177.73(12) . . . . ?
C7A C5A C6A O3' -0.16(19) . . . . ?
C7A C5A C6A C1A 179.08(12) . . . . ?
C6 C5 C7 O2 -5.07(17) . . . . ?
C6 C5 C7 C8 173.35(11) . . . . ?
C6 C1 C2 C3 -1.5(2) . . . . ?
C5A C4A C3A C2A -1.1(2) . . . . ?
C5A C6A C1A C2A -1.4(2) . . . . ?
C9A C8A C7A O2' 154.68(12) . . . . ?
C9A C8A C7A C5A -25.6(2) . . . . ?
C9A C8A C13A O1' 178.86(12) . . . . ?
C9A C8A C13A C12A 1.07(19) . . . . ?
C9A C10A C11A C12A 2.1(2) . . . . ?
C9A C10A C11A C17A -178.49(14) . . . . ?
C4A O4' C14A O5' 144.83(11) . . . . ?
C4A O4' C14A C9A -94.19(12) . . . . ?
C4A O4' C14A C15A 32.36(15) . . . . ?
C4A C5A C6A O3' -178.89(12) . . . . ?
C4A C5A C6A C1A 0.36(18) . . . . ?
C4A C3A C2A C1A 0.0(2) . . . . ?
C3' O5 C10 C9 -76.82(14) . . . . ?
C3' O5 C10 C11 108.44(12) . . . . ?
C3' C1' C2' O7 176.46(10) . . . . ?
C11 C10 C9 C8 2.93(18) . . . . ?
C11 C10 C9 C14 -176.87(11) . . . . ?
C14A O4' C4A C5A 56.86(16) . . . . ?
C14A O4' C4A C3A -124.99(12) . . . . ?
C14A O5' C1A' C3A' 101.63(13) . . . . ?
C14A O5' C1A' C2A' -132.29(13) . . . . ?
C14A C9A C10A O6' -7.67(19) . . . . ?
C14A C9A C10A C11A 179.30(12) . . . . ?
C3 C4 C5 C7 173.96(12) . . . . ?
C3 C4 C5 C6 -1.95(18) . . . . ?
C2' C1' C3' O5 166.28(10) . . . . ?
C2' C1' C3' C5' 53.47(15) . . . . ?
C2' C1' C3' C4' -73.56(14) . . . . ?
C13A C8A C7A O2' -19.97(16) . . . . ?
C13A C8A C7A C5A 159.77(12) . . . . ?
C13A C8A C9A C14A 179.13(11) . . . . ?
C13A C8A C9A C10A 0.86(18) . . . . ?
C13A C12A C11A C10A -0.1(2) . . . . ?
C13A C12A C11A C17A -179.52(14) . . . . ?
C10A O6' C3A' C1A' -46.93(16) . . . . ?
C10A O6' C3A' C5A' 74.05(17) . . . . ?
C10A O6' C3A' C4A' -166.50(13) . . . . ?
C10A C9A C14A O4' -129.35(12) . . . . ?
C10A C9A C14A O5' -16.61(17) . . . . ?
C10A C9A C14A C15A 105.16(14) . . . . ?
C6A C5A C4A O4' 178.96(11) . . . . ?
C6A C5A C4A C3A 0.92(18) . . . . ?
C6A C1A C2A C3A 1.2(2) . . . . ?
C16A C15A C14A O4' 177.84(10) . . . . ?
C16A C15A C14A O5' 67.09(14) . . . . ?
C16A C15A C14A C9A -59.81(15) . . . . ?
C17 C11 C12 C13 172.65(12) . . . . ?
C1A' O5' C14A O4' 71.02(14) . . . . ?
C1A' O5' C14A C9A -44.31(16) . . . . ?
C1A' O5' C14A C15A -171.02(12) . . . . ?
C3A' O6' C10A C9A 74.94(17) . . . . ?
C3A' O6' C10A C11A -111.67(15) . . . . ?
C3A' C1A' C2A' O7' -176.69(13) . . . . ?
C2A' C1A' C3A' O6' -162.85(12) . . . . ?
C2A' C1A' C3A' C5A' 76.36(17) . . . . ?
C2A' C1A' C3A' C4A' -49.77(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.744
####################################################################### 
# 
# 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_lihongxin_a761-37_collect_mmmt2_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1879932'
_audit_update_record             
;
2018-11-20 deposited with the CCDC.
2019-01-15 downloaded from the CCDC.
;
_audit_creation_date             2018-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, C17 H16 O5'
_chemical_formula_sum            'C18 H17 Cl3 O5'
_chemical_formula_weight         419.66
_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'
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           3
_space_group_name_H-M_alt        'P 1 2 1'
_space_group_name_Hall           'P 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'

_cell_length_a                   13.8718(6)
_cell_length_b                   9.6965(5)
_cell_length_c                   13.8978(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.204(4)
_cell_angle_gamma                90
_cell_volume                     1867.98(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4160
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      73.1720
_cell_measurement_theta_min      5.5210
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    4.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.41b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8789
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         4.419
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Pilatus3R 200K-A'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  12.00   0.30    4.00    --    0.00 -82.00-150.00  140
  2  ω     -4.00  88.10   0.30    4.00    --    0.00  38.00 -30.00  307
  3  ω    -23.00  14.80   0.30    4.00    --    0.00 -77.00 150.00  126
  4  ω     78.00 153.90   0.30   35.00    --   94.60  15.00-150.00  253
  5  ω     15.00  96.00   0.30   35.00    --   94.60 -15.00 -90.00  270
  6  ω     87.00 181.20   0.30   35.00    --   94.60  30.00-120.00  314
  7  ω    109.00 183.10   0.30   35.00    --   94.60  30.00 -90.00  247
  8  ω     54.00  79.80   0.30   35.00    --   94.60 -30.00 120.00   86
  9  ω      5.00  33.50   0.30   35.00    --   94.60 -30.00 120.00   95
 10  ω    132.00 183.00   0.30   35.00    --   94.60  82.00 150.00  170
 11  ω     30.00 110.10   0.30   35.00    --   94.60 -30.00  60.00  267
 12  ω     35.00 110.90   0.30   35.00    --   94.60 -61.00 -90.00  253
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0555952000
_diffrn_orient_matrix_UB_12      -0.0785959000
_diffrn_orient_matrix_UB_13      0.0765932000
_diffrn_orient_matrix_UB_21      -0.0951060000
_diffrn_orient_matrix_UB_22      0.0649290000
_diffrn_orient_matrix_UB_23      -0.0389158000
_diffrn_orient_matrix_UB_31      -0.0147086000
_diffrn_orient_matrix_UB_32      -0.1218661000
_diffrn_orient_matrix_UB_33      -0.0701746000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    0.839
_reflns_Friedel_fraction_max     0.839
_reflns_number_gt                7817
_reflns_number_total             8789
_reflns_special_details          
;
 _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 1.171.39.41b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.41b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.41b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.007(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8789
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1414P)²+2.3141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2154
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.650(2)
 0.350(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Others
 Fixed Sof: C01H(0.5) H01L(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5)
4.a Ternary CH refined with riding coordinates:
 C01H(H01L), C5(H5), C6(H6), C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C00P(H00J,H00K), C01F(H01E,H01F)
4.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00T(H00T), C00W(H00W), C00X(H00X), C012(H012), C013(H013),
 C017(H017), C01B(H01D), C01E(H01K), C01G(H01G)
4.d Idealised Me refined as rotating group:
 C00R(H00L,H00M,H00N), C00Y(H00A,H00C,H00D), C016(H01H,H01I,H01J), C018(H01A,
 H01B,H01C)
4.e Idealised tetrahedral OH refined as rotating group:
 O00B(H00B), O00C(H00F), O00E(H00E), O00G(H00G), O00H(H00H), O00I(H00I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 1.0000 0.4705(4) 0.0000 0.0367(8) Uani 1 2 d S T P . .
Cl02 Cl 0.39895(19) 0.1526(3) -0.03029(18) 0.0401(6) Uani 1 1 d . . . . .
Cl03 Cl 0.9597(2) 0.1499(4) 0.59476(19) 0.0435(7) Uani 1 1 d . . . . .
Cl04 Cl 0.9115(2) 0.2118(4) -0.0578(2) 0.0511(8) Uani 1 1 d . . . . .
Cl05 Cl 0.5000 0.4108(6) 0.0000 0.0675(15) Uani 1 2 d S T P . .
Cl06 Cl 1.0000 0.4048(6) 0.5000 0.084(2) Uani 1 2 d S T P . .
Cl07 Cl 0.5000 0.5158(7) 0.5000 0.0884(19) Uani 1 2 d S T P . .
Cl08 Cl 0.4322(5) 0.7687(6) 0.5757(4) 0.106(2) Uani 1 1 d . . . . .
O009 O 0.8827(5) 0.3535(8) 0.2675(5) 0.0248(14) Uani 1 1 d . . . . .
O00A O 0.2866(5) 0.3640(8) 0.1318(4) 0.0246(15) Uani 1 1 d . . . . .
O00B O 0.7662(5) 0.4146(8) 0.0619(5) 0.0303(16) Uani 1 1 d . . . . .
H00B H 0.7595 0.4258 0.0036 0.046 Uiso 1 1 calc GR . . . .
O00C O 0.3093(5) 0.1183(8) 0.1937(5) 0.0276(16) Uani 1 1 d . . . . .
H00F H 0.3070 0.1809 0.1540 0.041 Uiso 1 1 calc GR . . . .
O00D O 0.7888(5) 0.5545(8) 0.4066(5) 0.0270(15) Uani 1 1 d . . . . .
O00E O 0.8174(5) 0.1102(8) 0.2904(5) 0.0300(16) Uani 1 1 d . . . . .
H00E H 0.8580 0.1708 0.2850 0.045 Uiso 1 1 calc GR . . . .
O00F O 0.4180(5) 0.5718(8) 0.2319(5) 0.0291(16) Uani 1 1 d . . . . .
O00G O 0.0753(5) 0.4175(8) 0.2457(5) 0.0300(16) Uani 1 1 d . . . . .
H00G H 0.0171 0.4277 0.2517 0.045 Uiso 1 1 calc GR . . . .
O00H O 0.2567(6) 0.4932(8) 0.4075(5) 0.0323(17) Uani 1 1 d . . . . .
H00H H 0.2462 0.5067 0.4643 0.048 Uiso 1 1 calc GR . . . .
O00I O 0.6079(5) 0.4978(8) 0.2507(5) 0.0300(17) Uani 1 1 d . . . . .
H00I H 0.5504 0.5155 0.2420 0.045 Uiso 1 1 calc GR . . . .
C00J C 0.7158(6) 0.3090(11) 0.2660(6) 0.021(2) Uani 1 1 d . . . . .
C00K C 0.8030(6) 0.6604(11) 0.2565(6) 0.0200(18) Uani 1 1 d . . . . .
C00L C 0.8116(6) 0.6575(11) 0.3627(6) 0.0220(18) Uani 1 1 d . . . . .
C00M C 0.2641(7) 0.6664(11) 0.2061(6) 0.0219(19) Uani 1 1 d . . . . .
C00N C 0.7917(6) 0.5366(11) 0.2058(6) 0.0187(19) Uani 1 1 d . . . . .
C00O C 0.0657(6) 0.6645(11) 0.2267(6) 0.0217(19) Uani 1 1 d . . . . .
H00O H -0.0008 0.6633 0.2333 0.026 Uiso 1 1 calc R . . . .
C00P C 0.4186(7) 0.7853(12) 0.1487(8) 0.032(2) Uani 1 1 d . . . . .
H00J H 0.3894 0.7947 0.0845 0.038 Uiso 1 1 calc R . . . .
H00K H 0.4051 0.8693 0.1836 0.038 Uiso 1 1 calc R . . . .
C00Q C 0.3705(6) 0.6668(11) 0.1982(6) 0.023(2) Uani 1 1 d . . . . .
C00R C 0.5259(8) 0.7736(14) 0.1401(8) 0.037(3) Uani 1 1 d . . . . .
H00L H 0.5488 0.8503 0.1038 0.055 Uiso 1 1 calc GR . . . .
H00M H 0.5408 0.6892 0.1078 0.055 Uiso 1 1 calc GR . . . .
H00N H 0.5566 0.7739 0.2032 0.055 Uiso 1 1 calc GR . . . .
C00S C 0.2796(6) 0.3127(11) 0.2971(6) 0.0207(19) Uani 1 1 d . . . . .
C00T C 0.7835(6) 0.6628(11) 0.0555(6) 0.0227(19) Uani 1 1 d . . . . .
H00T H 0.7782 0.6621 -0.0114 0.027 Uiso 1 1 calc R . . . .
C00U C 0.6192(6) 0.3621(11) 0.2634(7) 0.022(2) Uani 1 1 d . . . . .
C00V C 0.7968(7) 0.7887(12) 0.1046(7) 0.025(2) Uani 1 1 d . . . . .
C00W C 0.5423(7) 0.2745(12) 0.2750(7) 0.030(2) Uani 1 1 d . . . . .
H00W H 0.4796 0.3087 0.2737 0.036 Uiso 1 1 calc R . . . .
C00X C 0.2852(7) 0.2701(12) 0.4699(7) 0.029(2) Uani 1 1 d . . . . .
H00X H 0.2824 0.3023 0.5327 0.035 Uiso 1 1 calc R . . . .
C00Y C 0.8044(8) 0.9209(12) 0.0514(7) 0.032(2) Uani 1 1 d . . . . .
H00A H 0.8637 0.9224 0.0180 0.047 Uiso 1 1 calc GR . . . .
H00C H 0.8035 0.9964 0.0960 0.047 Uiso 1 1 calc GR . . . .
H00D H 0.7510 0.9292 0.0058 0.047 Uiso 1 1 calc GR . . . .
C00Z C 0.2162(6) 0.5419(11) 0.2206(6) 0.0206(19) Uani 1 1 d . . . . .
C010 C 0.1167(6) 0.5416(11) 0.2307(6) 0.021(2) Uani 1 1 d . . . . .
C011 C 0.7993(6) 0.3971(10) 0.2523(6) 0.0176(19) Uani 1 1 d . . . . .
C012 C 0.3092(7) 0.0808(12) 0.3607(7) 0.028(2) Uani 1 1 d . . . . .
H012 H 0.3206 -0.0125 0.3506 0.034 Uiso 1 1 calc R . . . .
C013 C 0.2117(7) 0.7892(11) 0.2030(6) 0.023(2) Uani 1 1 d . . . . .
H013 H 0.2437 0.8723 0.1941 0.028 Uiso 1 1 calc R . . . .
C014 C 0.2725(7) 0.3596(11) 0.3935(7) 0.025(2) Uani 1 1 d . . . . .
C015 C 0.1121(7) 0.7893(12) 0.2132(7) 0.024(2) Uani 1 1 d . . . . .
C016 C 0.0560(7) 0.9221(12) 0.2077(8) 0.030(2) Uani 1 1 d . . . . .
H01H H 0.0200 0.9266 0.1474 0.044 Uiso 1 1 calc GR . . . .
H01I H 0.0997 0.9987 0.2127 0.044 Uiso 1 1 calc GR . . . .
H01J H 0.0123 0.9257 0.2596 0.044 Uiso 1 1 calc GR . . . .
C017 C 0.6501(7) 0.0812(12) 0.2913(7) 0.029(2) Uani 1 1 d . . . . .
H017 H 0.6591 -0.0133 0.2987 0.035 Uiso 1 1 calc R . . . .
C018 C 0.8544(10) 0.7708(13) 0.5251(7) 0.041(3) Uani 1 1 d . . . . .
H01A H 0.8936 0.6922 0.5420 0.061 Uiso 1 1 calc GR . . . .
H01B H 0.7911 0.7585 0.5494 0.061 Uiso 1 1 calc GR . . . .
H01C H 0.8831 0.8524 0.5528 0.061 Uiso 1 1 calc GR . . . .
C019 C 0.7782(6) 0.5396(12) 0.1060(7) 0.024(2) Uani 1 1 d . . . . .
C01A C 0.2655(6) 0.4039(11) 0.2131(6) 0.021(2) Uani 1 1 d . . . . .
C01B C 0.8061(7) 0.7856(11) 0.2053(6) 0.021(2) Uani 1 1 d . . . . .
H01D H 0.8146 0.8678 0.2390 0.025 Uiso 1 1 calc R . . . .
C01C C 0.7287(7) 0.1661(12) 0.2831(6) 0.025(2) Uani 1 1 d . . . . .
C01D C 0.2990(6) 0.1710(12) 0.2827(6) 0.024(2) Uani 1 1 d . . . . .
C01E C 0.3022(8) 0.1314(12) 0.4525(7) 0.032(2) Uani 1 1 d . . . . .
H01K H 0.3090 0.0712 0.5044 0.038 Uiso 1 1 calc R . . . .
C01F C 0.8469(8) 0.7854(11) 0.4162(7) 0.030(2) Uani 1 1 d . . . . .
H01E H 0.8034 0.8610 0.4001 0.036 Uiso 1 1 calc R . . . .
H01F H 0.9099 0.8097 0.3935 0.036 Uiso 1 1 calc R . . . .
C01G C 0.5594(7) 0.1342(12) 0.2888(7) 0.031(2) Uani 1 1 d . . . . .
H01G H 0.5074 0.0753 0.2964 0.037 Uiso 1 1 calc R . . . .
C01H C 0.9675(13) 0.243(2) 0.4860(15) 0.029(5) Uani 0.5 1 d . . . . .
H01L H 0.9023 0.2445 0.4564 0.035 Uiso 0.5 1 calc R . . . .
C5 C 0.5354(18) 0.673(3) 0.5311(17) 0.047(6) Uani 0.5 1 d . . . . .
H5 H 0.5890 0.6698 0.5792 0.056 Uiso 0.5 1 calc R . . . .
C6 C 1.0157(17) 0.296(2) -0.0307(16) 0.033(5) Uani 0.5 1 d . . . . .
H6 H 1.0524 0.2957 -0.0896 0.040 Uiso 0.5 1 calc R . . . .
C7 C 0.4868(15) 0.245(3) 0.0323(15) 0.033(5) Uani 0.5 1 d . . . . .
H7 H 0.4682 0.2456 0.0997 0.039 Uiso 0.5 1 calc R . . . .


_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 C6 1.76(2) . ?
Cl01 C6 1.76(2) 2_755 ?
Cl02 C7 1.72(2) . ?
Cl02 C7 1.82(2) 2_655 ?
Cl03 C01H 1.77(2) . ?
Cl03 C01H 1.78(2) 2_756 ?
Cl04 C6 1.69(2) . ?
Cl04 C6 1.76(3) 2_755 ?
Cl05 C7 1.68(3) 2_655 ?
Cl05 C7 1.68(3) . ?
Cl06 C01H 1.64(2) . ?
Cl06 C01H 1.64(2) 2_756 ?
Cl07 C5 1.65(3) . ?
Cl07 C5 1.65(3) 2_656 ?
Cl08 C5 1.82(3) 2_656 ?
Cl08 C5 1.84(3) . ?
O009 C011 1.243(11) . ?
O00A C01A 1.239(11) . ?
O00B C019 1.366(13) . ?
O00C C01D 1.352(11) . ?
O00D C00L 1.218(12) . ?
O00E C01C 1.344(12) . ?
O00F C00Q 1.217(12) . ?
O00G C010 1.353(12) . ?
O00H C014 1.328(13) . ?
O00I C00U 1.336(13) . ?
C00J C00U 1.435(13) . ?
C00J C011 1.457(13) . ?
C00J C01C 1.416(16) . ?
C00K C00L 1.477(12) . ?
C00K C00N 1.397(14) . ?
C00K C01B 1.408(14) . ?
C00L C01F 1.517(14) . ?
C00M C00Q 1.484(13) . ?
C00M C00Z 1.396(14) . ?
C00M C013 1.395(15) . ?
C00N C011 1.501(14) . ?
C00N C019 1.392(13) . ?
C00O C010 1.386(15) . ?
C00O C015 1.387(15) . ?
C00P C00Q 1.509(14) . ?
C00P C00R 1.501(15) . ?
C00S C014 1.422(13) . ?
C00S C01A 1.471(13) . ?
C00S C01D 1.416(15) . ?
C00T C00V 1.408(15) . ?
C00T C019 1.389(15) . ?
C00U C00W 1.378(14) . ?
C00V C00Y 1.486(15) . ?
C00V C01B 1.400(13) . ?
C00W C01G 1.393(17) . ?
C00X C014 1.378(14) . ?
C00X C01E 1.388(16) . ?
C00Z C010 1.393(12) . ?
C00Z C01A 1.509(15) . ?
C012 C01D 1.395(14) . ?
C012 C01E 1.374(14) . ?
C013 C015 1.394(13) . ?
C015 C016 1.505(15) . ?
C017 C01C 1.375(15) . ?
C017 C01G 1.358(15) . ?
C018 C01F 1.520(14) . ?
C01H Cl03 1.78(2) 2_756 ?
C5 Cl08 1.82(3) 2_656 ?
C6 Cl04 1.76(3) 2_755 ?
C7 Cl02 1.82(2) 2_655 ?

loop_
_geom_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
C6 Cl01 C6 32.1(13) . 2_755 ?
C7 Cl02 C7 32.1(12) . 2_655 ?
C01H Cl03 C01H 31.6(12) . 2_756 ?
C6 Cl04 C6 32.7(13) . 2_755 ?
C7 Cl05 C7 33.9(14) 2_655 . ?
C01H Cl06 C01H 34.3(14) . 2_756 ?
C5 Cl07 C5 45.8(18) . 2_656 ?
C5 Cl08 C5 41.1(15) 2_656 . ?
C00U C00J C011 122.2(9) . . ?
C01C C00J C00U 117.8(9) . . ?
C01C C00J C011 120.0(8) . . ?
C00N C00K C00L 119.4(9) . . ?
C00N C00K C01B 119.4(8) . . ?
C01B C00K C00L 121.2(9) . . ?
O00D C00L C00K 120.2(9) . . ?
O00D C00L C01F 120.6(8) . . ?
C00K C00L C01F 119.1(8) . . ?
C00Z C00M C00Q 119.5(9) . . ?
C013 C00M C00Q 120.9(9) . . ?
C013 C00M C00Z 119.5(8) . . ?
C00K C00N C011 123.6(8) . . ?
C019 C00N C00K 119.5(9) . . ?
C019 C00N C011 116.9(8) . . ?
C010 C00O C015 121.1(8) . . ?
C00R C00P C00Q 115.9(9) . . ?
O00F C00Q C00M 119.7(9) . . ?
O00F C00Q C00P 120.6(8) . . ?
C00M C00Q C00P 119.7(8) . . ?
C014 C00S C01A 122.9(9) . . ?
C01D C00S C014 117.6(9) . . ?
C01D C00S C01A 119.4(8) . . ?
C019 C00T C00V 120.6(8) . . ?
O00I C00U C00J 117.5(8) . . ?
O00I C00U C00W 122.4(9) . . ?
C00W C00U C00J 120.2(10) . . ?
C00T C00V C00Y 121.1(8) . . ?
C01B C00V C00T 118.1(9) . . ?
C01B C00V C00Y 120.7(9) . . ?
C00U C00W C01G 119.3(10) . . ?
C014 C00X C01E 119.6(9) . . ?
C00M C00Z C01A 122.5(8) . . ?
C010 C00Z C00M 119.7(9) . . ?
C010 C00Z C01A 117.3(9) . . ?
O00G C010 C00O 123.5(8) . . ?
O00G C010 C00Z 116.5(9) . . ?
C00O C010 C00Z 120.0(9) . . ?
O009 C011 C00J 121.2(9) . . ?
O009 C011 C00N 115.4(8) . . ?
C00J C011 C00N 122.8(8) . . ?
C01E C012 C01D 119.2(11) . . ?
C015 C013 C00M 121.0(9) . . ?
O00H C014 C00S 117.8(9) . . ?
O00H C014 C00X 121.3(9) . . ?
C00X C014 C00S 120.9(10) . . ?
C00O C015 C013 118.7(9) . . ?
C00O C015 C016 120.7(8) . . ?
C013 C015 C016 120.6(9) . . ?
C01G C017 C01C 120.5(11) . . ?
O00B C019 C00N 116.0(9) . . ?
O00B C019 C00T 123.0(8) . . ?
C00T C019 C00N 120.9(9) . . ?
O00A C01A C00S 120.5(10) . . ?
O00A C01A C00Z 117.6(8) . . ?
C00S C01A C00Z 121.7(8) . . ?
C00V C01B C00K 121.3(9) . . ?
O00E C01C C00J 121.1(9) . . ?
O00E C01C C017 118.6(11) . . ?
C017 C01C C00J 120.3(9) . . ?
O00C C01D C00S 121.5(9) . . ?
O00C C01D C012 117.6(10) . . ?
C012 C01D C00S 120.9(9) . . ?
C012 C01E C00X 121.8(10) . . ?
C00L C01F C018 114.9(9) . . ?
C017 C01G C00W 121.7(10) . . ?
Cl03 C01H Cl03 109.6(12) . 2_756 ?
Cl06 C01H Cl03 113.5(11) . 2_756 ?
Cl06 C01H Cl03 114.3(12) . . ?
Cl07 C5 Cl08 109.8(13) . 2_656 ?
Cl07 C5 Cl08 109.1(14) . . ?
Cl08 C5 Cl08 103.6(14) 2_656 . ?
Cl01 C6 Cl04 110.5(13) . 2_755 ?
Cl04 C6 Cl01 113.9(13) . . ?
Cl04 C6 Cl04 113.2(12) . 2_755 ?
Cl02 C7 Cl02 109.7(13) . 2_655 ?
Cl05 C7 Cl02 116.3(13) . . ?
Cl05 C7 Cl02 111.2(11) . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O00B H00B O00A 0.82 2.05 2.807(9) 152.5 2_655
O00C H00F O00A 0.82 1.82 2.548(10) 146.8 .
O00E H00E O009 0.82 1.82 2.552(10) 147.5 .
O00G H00G O009 0.82 2.02 2.770(9) 152.2 1_455
O00H H00H O00D 0.82 1.93 2.749(9) 173.5 2_656
O00I H00I O00F 0.82 1.92 2.732(9) 173.9 .

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.651
_oxdiff_exptl_absorpt_empirical_full_min 0.586
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.650(2) 6154 4300 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.350(2) 6238 4300 nmt -0.0016 -0.0005 -0.9989 -0.0003 0.9993 -0.0003 1.0026
0.0032 0.0737

_twin_special_details            
;
Component 2 rotated by 87.9337° 
 around [-0.00 -1.00 0.00] (reciprocal) or [0.00 -1.00 0.00] (direct)
;
