# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_150511r
_database_code_depnum_ccdc_archive 'CCDC 1856359'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.9603(19)
_cell_length_b                   8.1276(17)
_cell_length_c                   23.410(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.740(3)
_cell_angle_gamma                90.0000
_cell_volume                     1704.71
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.04212(13) 0.16948(14) 0.89893(5)
C1 C 0.11245(19) 0.2827(3) 0.93362(8)
C2 C 0.2047(2) 0.2541(3) 0.97917(8)
C3 C 0.2643(3) 0.3949(3) 1.00714(9)
C4 C 0.2319(3) 0.5525(3) 0.99060(9)
C5 C 0.1341(2) 0.5826(3) 0.94344(8)
C6 C 0.0849(3) 0.7337(3) 0.91962(9)
C7 C -0.0098(2) 0.7341(3) 0.87311(9)
C8 C -0.0644(2) 0.5885(2) 0.84663(8)
C9 C -0.01933(19) 0.4396(2) 0.86869(8)
C10 C 0.07770(19) 0.4416(2) 0.91609(7)
C11 C -0.04682(18) 0.25622(19) 0.85496(7)
C12 C -0.20927(18) 0.20156(19) 0.86328(7)
C13 C -0.2448(2) 0.0972(2) 0.90859(8)
C14 C -0.3916(2) 0.0537(3) 0.91944(8)
C15 C -0.5059(2) 0.1154(3) 0.88559(9)
C16 C -0.4727(2) 0.2167(3) 0.84018(9)
C17 C -0.32489(19) 0.25889(19) 0.82725(8)
C18 C -0.3040(2) 0.3548(2) 0.77508(8)
C19 C -0.1863(2) 0.3561(2) 0.74042(8)
C20 C -0.04804(19) 0.26086(19) 0.74554(8)
C21 C 0.0227(3) 0.2203(3) 0.69413(8)
C22 C 0.1474(3) 0.1210(3) 0.69297(9)
C23 C 0.2049(2) 0.0591(3) 0.74356(9)
C24 C 0.13945(19) 0.1001(2) 0.79493(8)
C25 C 0.01459(18) 0.20276(19) 0.79710(8)
H2 H 0.2280 0.1457 0.9916
H3 H 0.3299 0.3790 1.0389
H4 H 0.2750 0.6425 1.0108
H6 H 0.1176 0.8348 0.9359
H7 H -0.0405 0.8371 0.8578
H8 H -0.1302 0.5939 0.8146
H13 H -0.1671 0.0553 0.9324
H14 H -0.4134 -0.0185 0.9501
H15 H -0.6067 0.0883 0.8935
H16 H -0.5518 0.2590 0.8171
H18 H -0.3843 0.4251 0.7644
H19 H -0.1935 0.4278 0.7085
H21 H -0.0166 0.2625 0.6592
H22 H 0.1932 0.0954 0.6577
H23 H 0.2894 -0.0116 0.7431
H24 H 0.1804 0.0573 0.8295

#END
####################################################################### 
# 
# 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_151205-2r
_database_code_depnum_ccdc_archive 'CCDC 1856362'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.8880(14)
_cell_length_b                   8.5623(11)
_cell_length_c                   27.745(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.850(2)
_cell_angle_gamma                90.0000
_cell_volume                     2100.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.93035(15) 0.95065(11) 0.93167(4)
Cl2 Cl 0.86837(14) 0.66146(9) 0.97828(3)
C28 C 0.9177(4) 0.7513(4) 0.92660(10)
H28A H 1.0165 0.7096 0.9190
H28B H 0.8417 0.7249 0.8992
O1 O 0.49961(15) 0.44480(14) 0.87430(5)
C1 C 0.4500(2) 0.5572(2) 0.90424(7)
C2 C 0.3757(3) 0.5476(3) 0.94542(7)
C3 C 0.3345(3) 0.6905(3) 0.96805(7)
C4 C 0.3679(3) 0.8359(3) 0.95001(7)
C5 C 0.3476(3) 1.0044(3) 0.95948(9)
C6 C 0.4111(3) 1.0908(3) 0.92505(8)
C7 C 0.4763(3) 0.9837(2) 0.89084(7)
C8 C 0.5502(3) 0.9864(2) 0.84927(7)
C9 C 0.5914(3) 0.8445(2) 0.82602(7)
C10 C 0.5579(2) 0.6992(2) 0.84469(6)
C11 C 0.4841(2) 0.7027(2) 0.88649(6)
C12 C 0.4454(2) 0.8360(2) 0.90853(7)
C13 C 0.5771(2) 0.5213(2) 0.83527(6)
C14 C 0.4975(2) 0.4639(2) 0.78716(7)
C15 C 0.3765(2) 0.3591(3) 0.78622(8)
C16 C 0.2966(3) 0.3143(3) 0.74284(9)
C17 C 0.3352(3) 0.3743(3) 0.69980(9)
C18 C 0.4567(3) 0.4760(3) 0.69986(8)
C19 C 0.5423(2) 0.5200(2) 0.74310(7)
C20 C 0.6764(3) 0.6160(2) 0.73885(7)
C21 C 0.8059(2) 0.6166(2) 0.76763(7)
C22 C 0.8464(2) 0.5234(2) 0.81125(7)
C23 C 0.9996(3) 0.4843(3) 0.82186(8)
C24 C 1.0489(3) 0.3915(3) 0.86110(9)
C25 C 0.9458(3) 0.3350(3) 0.89059(8)
C26 C 0.7932(3) 0.3725(3) 0.88124(7)
C27 C 0.7423(2) 0.46859(19) 0.84248(6)
H2 H 0.3522 0.4491 0.9585
H3 H 0.2828 0.6849 0.9963
H5 H 0.2982 1.0464 0.9854
H6 H 0.4129 1.2016 0.9235
H8 H 0.5742 1.0841 0.8358
H9 H 0.6421 0.8502 0.7975
H15 H 0.3486 0.3178 0.8158
H16 H 0.2153 0.2423 0.7429
H17 H 0.2789 0.3462 0.6701
H18 H 0.4827 0.5168 0.6700
H20 H 0.6704 0.6866 0.7123
H21 H 0.8815 0.6863 0.7587
H23 H 1.0713 0.5226 0.8016
H24 H 1.1531 0.3669 0.8677
H25 H 0.9789 0.2702 0.9174
H26 H 0.7228 0.3321 0.9016

#END
####################################################################### 
# 
# 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_150516r
_database_code_depnum_ccdc_archive 'CCDC 1856360'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
_space_group_name_Hall           'P 2yb'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   8.920(2)
_cell_length_b                   8.3491(19)
_cell_length_c                   13.932(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.646(3)
_cell_angle_gamma                90.0000
_cell_volume                     1003.86
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.32404(15) 0.34483(15) 0.53947(9)
Cl2 Cl 0.5321(2) 0.60197(16) 0.62341(14)
C26 C 0.4819(9) 0.4059(7) 0.6359(4)
H26A H 0.5689 0.3331 0.6259
H26B H 0.4576 0.3837 0.6951
O1 O 0.1109(3) 0.0955(3) 0.74643(15)
C1 C 0.0293(4) 0.2027(4) 0.6789(3)
C2 C -0.0822(4) 0.1735(5) 0.5942(3)
C3 C -0.1480(4) 0.3111(6) 0.5387(3)
C4 C -0.1047(5) 0.4653(5) 0.5661(3)
C5 C 0.0106(4) 0.4956(5) 0.6548(3)
C6 C 0.0736(4) 0.6434(4) 0.6964(3)
C7 C 0.1874(4) 0.6460(4) 0.7831(3)
C8 C 0.2506(4) 0.5046(4) 0.8361(3)
C9 C 0.1932(3) 0.3600(4) 0.7970(2)
C10 C 0.0747(3) 0.3599(4) 0.7082(2)
C11 C 0.2289(3) 0.1808(3) 0.8228(2)
C12 C 0.3872(3) 0.1300(3) 0.8079(2)
C13 C 0.3929(4) 0.0359(4) 0.7262(3)
C14 C 0.5338(5) 0.0007(4) 0.7044(3)
C15 C 0.6712(4) 0.0571(4) 0.7658(3)
C16 C 0.6661(4) 0.1486(4) 0.8475(3)
C17 C 0.5266(4) 0.1857(4) 0.8710(3)
C18 C 0.5367(4) 0.2790(4) 0.9615(3)
C19 C 0.4410(4) 0.2804(4) 1.0212(3)
C20 C 0.2996(3) 0.1862(4) 1.0123(3)
C21 C 0.2609(4) 0.1478(4) 1.1014(3)
C22 C 0.1386(4) 0.0484(4) 1.1038(3)
C23 C 0.0505(4) -0.0152(4) 1.0164(3)
C24 C 0.0819(3) 0.0255(4) 0.9261(3)
C25 C 0.2052(3) 0.1279(3) 0.9235(2)
H2 H -0.1159 0.0725 0.5715
H3 H -0.2276 0.2923 0.4844
H4 H -0.1480 0.5512 0.5214
H6 H 0.0336 0.7372 0.6714
H7 H 0.2294 0.7482 0.8076
H8 H 0.3273 0.5241 0.8951
H13 H 0.3022 -0.0108 0.6853
H14 H 0.5407 -0.0606 0.6498
H15 H 0.7714 0.0470 0.7510
H16 H 0.7598 0.1896 0.8864
H18 H 0.6082 0.3596 0.9650
H19 H 0.4756 0.3395 1.0840
H21 H 0.3220 0.1842 1.1624
H22 H 0.1258 0.0154 1.1664
H23 H -0.0403 -0.0546 1.0197
H24 H 0.0266 -0.0405 0.8693

#END
####################################################################### 
# 
# 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_160105r
_database_code_depnum_ccdc_archive 'CCDC 1856363'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_audit_creation_date             2018-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        160105r
_chemical_formula_moiety         'C27 H16 O, 0.5(C4 H10 O)'
_chemical_formula_sum            'C29 H21 O1.50'
_chemical_formula_weight         393.46
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H16 O1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   12.2336(5)
_cell_length_b                   12.0581(5)
_cell_length_c                   27.7493(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.730(4)
_cell_angle_gamma                90
_cell_volume                     4046.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7759
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.0390
_cell_measurement_theta_min      1.4280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.2
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15283
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.485
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -80.00 100.00   0.50   45.00   0.00  17.00   0.00    --   360
  2  ω    -20.00  28.00   0.50   45.00    --   17.00  90.00   0.00   96
  3  ω    -20.00  28.00   0.50   45.00    --   17.00  90.00  90.00   96
  4  ω    -20.00  28.00   0.50   45.00    --   17.00  90.00 180.00   96
  5  ω    -20.00  11.50   0.50   45.00    --   17.00  90.00 270.00   63
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0193739000
_diffrn_orient_matrix_UB_12      0.0522502000
_diffrn_orient_matrix_UB_13      0.0095296000
_diffrn_orient_matrix_UB_21      -0.0027238000
_diffrn_orient_matrix_UB_22      -0.0191302000
_diffrn_orient_matrix_UB_23      0.0239477000
_diffrn_orient_matrix_UB_31      0.0553072000
_diffrn_orient_matrix_UB_32      -0.0191677000
_diffrn_orient_matrix_UB_33      0.0019674000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.843
_reflns_number_gt                7308
_reflns_number_total             8492
_reflns_odcompleteness_completeness 98.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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         0.670
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 2659 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8492
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0880
_refine_ls_restrained_S_all      1.126
_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)+(0.1429P)²+7.4437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.2538
_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 Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C55(H55A,H55B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C42(H42), C35(H35), C36(H36), C16(H16), C21(H21), C20(H20),
 C15(H15), C43(H43), C47(H47), C2(H2), C53(H53), C30(H30), C3(H3), C48(H48),
 C17(H17), C18(H18), C29(H29), C50(H50), C5(H5), C52(H52), C33(H33), C25(H25),
 C6(H6), C45(H45), C23(H23), C24(H24), C44(H44), C26(H26), C32(H32), C51(H51)
2.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.9590(3) -0.3438(3) -0.37756(15) 0.0294(9) Uani 1 1 d . . . . .
O2 O -0.4275(3) -0.4044(3) -0.12561(15) 0.0306(9) Uani 1 1 d . . . . .
O4 O -0.500000 -0.8579(7) 0.000000 0.058(2) Uani 1 2 d S T P . .
C8 C -0.7219(4) -0.6552(5) -0.3550(2) 0.0296(12) Uani 1 1 d . . . . .
H8 H -0.683397 -0.716708 -0.341180 0.036 Uiso 1 1 calc R . . . .
C39 C -0.2394(4) -0.6205(5) -0.0847(2) 0.0269(11) Uani 1 1 d . . . . .
C34 C -0.1526(5) -0.6729(5) -0.1029(2) 0.0303(12) Uani 1 1 d . . . . .
C9 C -0.8066(4) -0.6061(5) -0.3305(2) 0.0265(11) Uani 1 1 d . . . . .
H9 H -0.822068 -0.636950 -0.301614 0.032 Uiso 1 1 calc R . . . .
C42 C -0.5438(5) -0.4036(5) -0.2156(2) 0.0333(12) Uani 1 1 d . . . . .
H42 H -0.576248 -0.400861 -0.187370 0.040 Uiso 1 1 calc R . . . .
C7 C -0.6970(4) -0.6132(5) -0.3983(2) 0.0298(12) Uani 1 1 d . . . . .
C1 C -0.8893(5) -0.3758(5) -0.4101(2) 0.0311(12) Uani 1 1 d . . . . .
C12 C -0.7580(5) -0.5212(5) -0.4166(2) 0.0285(12) Uani 1 1 d . . . . .
C11 C -0.8374(4) -0.4727(5) -0.3932(2) 0.0253(11) Uani 1 1 d . . . . .
C35 C -0.1251(4) -0.6334(5) -0.1462(2) 0.0266(11) Uani 1 1 d . . . . .
H35 H -0.068344 -0.667228 -0.159648 0.032 Uiso 1 1 calc R . . . .
C10 C -0.8645(4) -0.5137(4) -0.3498(2) 0.0259(11) Uani 1 1 d . . . . .
C36 C -0.1834(4) -0.5402(5) -0.1711(2) 0.0288(12) Uani 1 1 d . . . . .
H36 H -0.163060 -0.514210 -0.200026 0.035 Uiso 1 1 calc R . . . .
C31 C -0.2687(5) -0.6662(5) -0.0425(2) 0.0335(13) Uani 1 1 d . . . . .
C38 C -0.2949(5) -0.5342(5) -0.1087(2) 0.0292(12) Uani 1 1 d . . . . .
C4 C -0.7268(5) -0.4755(5) -0.4592(2) 0.0300(12) Uani 1 1 d . . . . .
C46 C -0.3800(5) -0.3878(5) -0.2559(2) 0.0310(12) Uani 1 1 d . . . . .
C54 C -0.2961(4) -0.2783(5) -0.1540(2) 0.0268(11) Uani 1 1 d . . . . .
C16 C -0.9012(5) -0.2060(6) -0.2424(3) 0.0377(14) Uani 1 1 d . . . . .
H16 H -0.895466 -0.129153 -0.241029 0.045 Uiso 1 1 calc R . . . .
C28 C -0.3853(5) -0.4866(5) -0.0933(2) 0.0286(12) Uani 1 1 d . . . . .
C21 C -1.0236(5) -0.6144(5) -0.2739(2) 0.0348(13) Uani 1 1 d . . . . .
H21 H -1.029377 -0.689097 -0.266246 0.042 Uiso 1 1 calc R . . . .
C22 C -1.0966(5) -0.5748(5) -0.3173(2) 0.0324(13) Uani 1 1 d . . . . .
C20 C -0.9493(5) -0.5549(5) -0.2438(2) 0.0324(12) Uani 1 1 d . . . . .
H20 H -0.908212 -0.593926 -0.218388 0.039 Uiso 1 1 calc R . . . .
C15 C -0.9289(5) -0.2577(5) -0.2869(2) 0.0318(12) Uani 1 1 d . . . . .
H15 H -0.942693 -0.215249 -0.315136 0.038 Uiso 1 1 calc R . . . .
C43 C -0.6087(5) -0.4167(6) -0.2605(2) 0.0370(14) Uani 1 1 d . . . . .
H43 H -0.684692 -0.425401 -0.262229 0.044 Uiso 1 1 calc R . . . .
C47 C -0.2651(5) -0.3636(5) -0.2581(2) 0.0332(13) Uani 1 1 d . . . . .
H47 H -0.235636 -0.395301 -0.283827 0.040 Uiso 1 1 calc R . . . .
C2 C -0.8650(5) -0.3255(5) -0.4509(2) 0.0329(12) Uani 1 1 d . . . . .
H2 H -0.899927 -0.260232 -0.462503 0.040 Uiso 1 1 calc R . . . .
C19 C -0.9249(4) -0.4367(5) -0.2462(2) 0.0285(12) Uani 1 1 d . . . . .
C40 C -0.3530(4) -0.3917(5) -0.1636(2) 0.0283(11) Uani 1 1 d . . . . .
C53 C -0.3203(5) -0.2099(5) -0.1155(2) 0.0313(12) Uani 1 1 d . . . . .
H53 H -0.374143 -0.231082 -0.097068 0.038 Uiso 1 1 calc R . . . .
C41 C -0.4281(4) -0.3945(5) -0.2127(2) 0.0272(11) Uani 1 1 d . . . . .
C30 C -0.3598(5) -0.6172(6) -0.0264(2) 0.0353(13) Uani 1 1 d . . . . .
H30 H -0.382386 -0.643403 0.002042 0.042 Uiso 1 1 calc R . . . .
C3 C -0.7825(5) -0.3777(6) -0.4757(2) 0.0380(14) Uani 1 1 d . . . . .
H3 H -0.765537 -0.344775 -0.503979 0.046 Uiso 1 1 calc R . . . .
C48 C -0.1952(5) -0.3002(5) -0.2269(2) 0.0318(13) Uani 1 1 d . . . . .
H48 H -0.123715 -0.292746 -0.234071 0.038 Uiso 1 1 calc R . . . .
C17 C -0.8820(5) -0.2663(6) -0.2003(3) 0.0437(16) Uani 1 1 d . . . . .
H17 H -0.861032 -0.230980 -0.170514 0.052 Uiso 1 1 calc R . . . .
C37 C -0.2689(4) -0.4893(5) -0.1521(2) 0.0279(12) Uani 1 1 d . . . . .
C27 C -1.0725(4) -0.4869(4) -0.3480(2) 0.0274(11) Uani 1 1 d . . . . .
C18 C -0.8940(5) -0.3806(6) -0.2023(2) 0.0362(13) Uani 1 1 d . . . . .
H18 H -0.881052 -0.421184 -0.173513 0.043 Uiso 1 1 calc R . . . .
C29 C -0.4197(5) -0.5281(5) -0.0521(2) 0.0357(13) Uani 1 1 d . . . . .
H29 H -0.481430 -0.498446 -0.040916 0.043 Uiso 1 1 calc R . . . .
C50 C -0.1627(5) -0.1425(5) -0.1714(2) 0.0359(13) Uani 1 1 d . . . . .
H50 H -0.108991 -0.119253 -0.189511 0.043 Uiso 1 1 calc R . . . .
C14 C -0.9366(4) -0.3741(5) -0.2900(2) 0.0275(12) Uani 1 1 d . . . . .
C49 C -0.2184(5) -0.2423(5) -0.1836(2) 0.0302(12) Uani 1 1 d . . . . .
C5 C -0.6374(5) -0.5476(6) -0.4702(2) 0.0414(15) Uani 1 1 d . . . . .
H5 H -0.598682 -0.539400 -0.496312 0.050 Uiso 1 1 calc R . . . .
C52 C -0.2631(5) -0.1109(6) -0.1054(2) 0.0369(13) Uani 1 1 d . . . . .
H52 H -0.277630 -0.066804 -0.079594 0.044 Uiso 1 1 calc R . . . .
C33 C -0.1222(6) -0.7633(6) -0.0665(3) 0.0467(17) Uani 1 1 d . . . . .
H33 H -0.065684 -0.814561 -0.067379 0.056 Uiso 1 1 calc R . . . .
C25 C -1.2522(6) -0.5072(7) -0.3952(3) 0.0439(16) Uani 1 1 d . . . . .
H25 H -1.303519 -0.484759 -0.421606 0.053 Uiso 1 1 calc R . . . .
C6 C -0.6202(6) -0.6310(6) -0.4346(2) 0.0421(15) Uani 1 1 d . . . . .
H6 H -0.569058 -0.688340 -0.433830 0.051 Uiso 1 1 calc R . . . .
C45 C -0.4494(5) -0.4040(6) -0.3007(2) 0.0379(13) Uani 1 1 d . . . . .
H45 H -0.418626 -0.405989 -0.329360 0.045 Uiso 1 1 calc R . . . .
C13 C -0.9577(5) -0.4335(4) -0.3387(2) 0.0274(11) Uani 1 1 d . . . . .
C23 C -1.1993(5) -0.6294(6) -0.3294(2) 0.0390(14) Uani 1 1 d . . . . .
H23 H -1.214006 -0.691545 -0.311619 0.047 Uiso 1 1 calc R . . . .
C24 C -1.2789(5) -0.5927(7) -0.3672(3) 0.0431(16) Uani 1 1 d . . . . .
H24 H -1.348394 -0.625725 -0.373153 0.052 Uiso 1 1 calc R . . . .
C44 C -0.5627(6) -0.4171(6) -0.3030(2) 0.0438(16) Uani 1 1 d . . . . .
H44 H -0.607433 -0.426083 -0.332993 0.053 Uiso 1 1 calc R . . . .
C26 C -1.1524(5) -0.4525(6) -0.3861(2) 0.0382(14) Uani 1 1 d . . . . .
H26 H -1.138499 -0.392617 -0.405390 0.046 Uiso 1 1 calc R . . . .
C32 C -0.1910(6) -0.7593(7) -0.0310(3) 0.0468(17) Uani 1 1 d . . . . .
H32 H -0.188460 -0.807147 -0.004560 0.056 Uiso 1 1 calc R . . . .
C51 C -0.1854(6) -0.0778(6) -0.1333(3) 0.0442(16) Uani 1 1 d . . . . .
H51 H -0.147782 -0.011274 -0.126352 0.053 Uiso 1 1 calc R . . . .
O3 O -0.500000 -0.2657(12) -0.500000 0.127(6) Uani 1 2 d S T P . .
C58 C -0.5105(10) -0.8549(11) -0.0853(3) 0.084(3) Uani 1 1 d . . . . .
H58A H -0.556288 -0.790952 -0.083157 0.126 Uiso 1 1 calc GR . . . .
H58B H -0.540949 -0.898805 -0.112960 0.126 Uiso 1 1 calc GR . . . .
H58C H -0.437203 -0.831519 -0.088902 0.126 Uiso 1 1 calc GR . . . .
C56 C -0.5087(10) -0.2654(11) -0.4184(4) 0.085(3) Uani 1 1 d . . . . .
H56A H -0.534559 -0.339398 -0.426192 0.127 Uiso 1 1 calc GR . . . .
H56B H -0.550728 -0.233182 -0.395466 0.127 Uiso 1 1 calc GR . . . .
H56C H -0.431933 -0.267699 -0.404457 0.127 Uiso 1 1 calc GR . . . .
C57 C -0.5065(19) -0.9162(12) -0.0442(4) 0.138(7) Uani 1 1 d . . . . .
H57A H -0.442927 -0.964997 -0.041971 0.166 Uiso 1 1 calc R . . . .
H57B H -0.571922 -0.962687 -0.047537 0.166 Uiso 1 1 calc R . . . .
C55 C -0.5210(17) -0.2032(12) -0.4597(5) 0.119(5) Uani 1 1 d . . . . .
H55A H -0.470599 -0.140720 -0.455107 0.143 Uiso 1 1 calc R . . . .
H55B H -0.595855 -0.174329 -0.465970 0.143 Uiso 1 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
O1 C1 1.387(7) . ?
O1 C13 1.526(6) . ?
O2 C28 1.383(7) . ?
O2 C40 1.502(6) . ?
O4 C57 1.405(12) . ?
O4 C57 1.405(12) 2_455 ?
C8 C9 1.448(8) . ?
C8 C7 1.379(8) . ?
C39 C34 1.395(8) . ?
C39 C31 1.390(8) . ?
C39 C38 1.360(8) . ?
C34 C35 1.381(8) . ?
C34 C33 1.496(9) . ?
C9 C10 1.383(8) . ?
C42 C43 1.383(9) . ?
C42 C41 1.410(8) . ?
C7 C12 1.391(8) . ?
C7 C6 1.496(8) . ?
C1 C11 1.377(8) . ?
C1 C2 1.357(8) . ?
C12 C11 1.377(7) . ?
C12 C4 1.408(8) . ?
C11 C10 1.389(8) . ?
C35 C36 1.449(7) . ?
C10 C13 1.561(7) . ?
C36 C37 1.384(8) . ?
C31 C30 1.393(9) . ?
C31 C32 1.474(9) . ?
C38 C28 1.369(8) . ?
C38 C37 1.402(8) . ?
C4 C3 1.403(9) . ?
C4 C5 1.465(8) . ?
C46 C47 1.446(8) . ?
C46 C41 1.415(8) . ?
C46 C45 1.408(9) . ?
C54 C40 1.539(8) . ?
C54 C53 1.417(8) . ?
C54 C49 1.415(8) . ?
C16 C15 1.379(9) . ?
C16 C17 1.366(11) . ?
C28 C29 1.373(8) . ?
C21 C22 1.466(9) . ?
C21 C20 1.344(9) . ?
C22 C27 1.419(8) . ?
C22 C23 1.413(9) . ?
C20 C19 1.459(8) . ?
C15 C14 1.408(8) . ?
C43 C44 1.381(10) . ?
C47 C48 1.357(9) . ?
C2 C3 1.449(9) . ?
C19 C18 1.393(9) . ?
C19 C14 1.421(8) . ?
C40 C41 1.524(8) . ?
C40 C37 1.564(8) . ?
C53 C52 1.390(9) . ?
C30 C29 1.428(9) . ?
C48 C49 1.454(9) . ?
C17 C18 1.387(10) . ?
C27 C13 1.531(8) . ?
C27 C26 1.390(8) . ?
C50 C49 1.399(8) . ?
C50 C51 1.375(10) . ?
C14 C13 1.516(8) . ?
C5 C6 1.402(10) . ?
C52 C51 1.373(10) . ?
C33 C32 1.390(11) . ?
C25 C24 1.361(10) . ?
C25 C26 1.377(9) . ?
C45 C44 1.386(10) . ?
C23 C24 1.391(10) . ?
O3 C55 1.405(15) . ?
O3 C55 1.405(15) 2_454 ?
C58 C57 1.354(17) . ?
C56 C55 1.358(17) . ?

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
C1 O1 C13 108.7(4) . . ?
C28 O2 C40 108.7(4) . . ?
C57 O4 C57 119.9(13) 2_455 . ?
C7 C8 C9 121.8(5) . . ?
C31 C39 C34 115.8(5) . . ?
C38 C39 C34 121.3(5) . . ?
C38 C39 C31 122.9(5) . . ?
C39 C34 C33 102.1(5) . . ?
C35 C34 C39 117.4(5) . . ?
C35 C34 C33 140.5(5) . . ?
C10 C9 C8 120.6(5) . . ?
C43 C42 C41 119.5(6) . . ?
C8 C7 C12 115.7(5) . . ?
C8 C7 C6 141.3(6) . . ?
C12 C7 C6 103.0(5) . . ?
C11 C1 O1 108.2(5) . . ?
C2 C1 O1 130.8(5) . . ?
C2 C1 C11 121.0(5) . . ?
C7 C12 C4 114.8(5) . . ?
C11 C12 C7 123.0(5) . . ?
C11 C12 C4 122.0(5) . . ?
C1 C11 C10 116.0(5) . . ?
C12 C11 C1 121.4(5) . . ?
C12 C11 C10 122.4(5) . . ?
C34 C35 C36 121.0(5) . . ?
C9 C10 C11 116.5(5) . . ?
C9 C10 C13 140.4(5) . . ?
C11 C10 C13 103.2(4) . . ?
C37 C36 C35 120.6(5) . . ?
C39 C31 C30 115.0(5) . . ?
C39 C31 C32 104.1(5) . . ?
C30 C31 C32 140.8(6) . . ?
C39 C38 C28 122.4(5) . . ?
C39 C38 C37 123.7(5) . . ?
C28 C38 C37 113.9(5) . . ?
C12 C4 C5 104.4(5) . . ?
C3 C4 C12 115.0(5) . . ?
C3 C4 C5 140.4(6) . . ?
C41 C46 C47 125.3(5) . . ?
C45 C46 C47 116.8(5) . . ?
C45 C46 C41 117.9(5) . . ?
C53 C54 C40 120.5(5) . . ?
C49 C54 C40 120.0(5) . . ?
C49 C54 C53 119.6(5) . . ?
C17 C16 C15 120.9(6) . . ?
C38 C28 O2 109.8(5) . . ?
C38 C28 C29 118.1(6) . . ?
C29 C28 O2 132.0(5) . . ?
C20 C21 C22 127.3(6) . . ?
C27 C22 C21 125.5(5) . . ?
C23 C22 C21 116.9(6) . . ?
C23 C22 C27 117.6(6) . . ?
C21 C20 C19 128.1(6) . . ?
C16 C15 C14 120.7(6) . . ?
C44 C43 C42 121.2(6) . . ?
C48 C47 C46 127.6(5) . . ?
C1 C2 C3 117.4(6) . . ?
C18 C19 C20 117.7(6) . . ?
C18 C19 C14 118.0(5) . . ?
C14 C19 C20 124.2(5) . . ?
O2 C40 C54 106.0(4) . . ?
O2 C40 C41 106.1(4) . . ?
O2 C40 C37 103.4(4) . . ?
C54 C40 C37 111.6(4) . . ?
C41 C40 C54 111.6(5) . . ?
C41 C40 C37 117.0(5) . . ?
C52 C53 C54 119.8(6) . . ?
C42 C41 C46 120.0(5) . . ?
C42 C41 C40 121.0(5) . . ?
C46 C41 C40 119.0(5) . . ?
C31 C30 C29 122.3(6) . . ?
C4 C3 C2 123.2(6) . . ?
C47 C48 C49 127.9(5) . . ?
C16 C17 C18 119.4(7) . . ?
C36 C37 C38 116.1(5) . . ?
C36 C37 C40 140.2(5) . . ?
C38 C37 C40 103.7(5) . . ?
C22 C27 C13 118.8(5) . . ?
C26 C27 C22 119.6(5) . . ?
C26 C27 C13 121.6(5) . . ?
C17 C18 C19 122.1(6) . . ?
C28 C29 C30 119.4(6) . . ?
C51 C50 C49 121.8(6) . . ?
C15 C14 C19 118.7(6) . . ?
C15 C14 C13 121.8(5) . . ?
C19 C14 C13 119.5(5) . . ?
C54 C49 C48 124.3(5) . . ?
C50 C49 C54 118.0(5) . . ?
C50 C49 C48 117.6(5) . . ?
C6 C5 C4 108.5(5) . . ?
C51 C52 C53 120.4(6) . . ?
C32 C33 C34 109.8(6) . . ?
C24 C25 C26 122.8(7) . . ?
C5 C6 C7 109.2(5) . . ?
C44 C45 C46 121.4(6) . . ?
O1 C13 C10 103.3(4) . . ?
O1 C13 C27 105.6(4) . . ?
C27 C13 C10 112.7(4) . . ?
C14 C13 O1 106.1(4) . . ?
C14 C13 C10 115.9(5) . . ?
C14 C13 C27 112.1(4) . . ?
C24 C23 C22 121.9(6) . . ?
C25 C24 C23 118.0(6) . . ?
C43 C44 C45 119.6(6) . . ?
C25 C26 C27 119.9(6) . . ?
C33 C32 C31 108.3(6) . . ?
C52 C51 C50 120.4(6) . . ?
C55 O3 C55 115.1(16) . 2_454 ?
C58 C57 O4 116.9(12) . . ?
C56 C55 O3 111.4(13) . . ?

_olex2_date_sample_data_collection 2016-01-05
_olex2_submission_original_sample_id 160105r
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.263
_oxdiff_exptl_absorpt_empirical_full_min 0.794
####################################################################### 
# 
# 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_151128r
_database_code_depnum_ccdc_archive 'CCDC 1856361'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.9937(4)
_cell_length_b                   8.4986(5)
_cell_length_c                   27.6131(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.606(3)
_cell_angle_gamma                90.0000
_cell_volume                     2103.76
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.59621(7) 0.53076(7) 0.07360(2)
Cl2 Cl 0.61146(10) 0.82621(7) 0.02082(2)
C28 C 0.5794(4) 0.7360(3) 0.07549(8)
H28A H 0.4777 0.7634 0.0841
H28B H 0.6512 0.7777 0.1014
O1 O 1.00100(13) 1.05103(13) 0.12463(4)
C1 C 1.05450(18) 0.93995(19) 0.09401(6)
C2 C 1.12877(19) 0.9546(2) 0.05251(6)
C3 C 1.1744(2) 0.8125(3) 0.02906(6)
C4 C 1.14486(19) 0.6648(2) 0.04655(6)
C5 C 1.1764(2) 0.4943(3) 0.03339(7)
C6 C 1.1024(3) 0.3913(3) 0.07261(7)
C7 C 1.03714(19) 0.5095(2) 0.10669(6)
C8 C 0.96171(19) 0.50406(19) 0.14843(6)
C9 C 0.91756(19) 0.64504(19) 0.17222(6)
C10 C 0.94938(17) 0.79194(19) 0.15365(6)
C11 C 1.02446(17) 0.79184(19) 0.11143(6)
C12 C 1.06697(18) 0.65808(19) 0.08868(6)
C13 C 0.92654(18) 0.97017(18) 0.16406(6)
C14 C 0.76223(18) 1.01904(18) 0.15820(6)
C15 C 0.7094(2) 1.1122(2) 0.11885(6)
C16 C 0.5579(3) 1.1439(3) 0.10997(7)
C17 C 0.4572(2) 1.0845(3) 0.14054(8)
C18 C 0.5080(2) 0.9954(3) 0.18036(7)
C19 C 0.66038(18) 0.96193(19) 0.19037(6)
C20 C 0.70167(19) 0.87012(19) 0.23426(6)
C21 C 0.8297(2) 0.8729(2) 0.26229(6)
C22 C 0.96158(18) 0.96967(19) 0.25668(6)
C23 C 1.0471(2) 1.0126(3) 0.29946(7)
C24 C 1.1671(2) 1.1143(3) 0.29870(7)
C25 C 1.2048(2) 1.1752(3) 0.25496(8)
C26 C 1.12501(18) 1.1314(2) 0.21209(7)
C27 C 1.00509(17) 1.02660(18) 0.21203(6)
H2 H 1.1494 1.0552 0.0397
H3 H 1.2265 0.8211 0.0006
H5A H 1.2851 0.4748 0.0346
H5B H 1.1318 0.4695 0.0003
H6A H 1.0231 0.3233 0.0570
H6B H 1.1779 0.3241 0.0906
H8 H 0.9386 0.4047 0.1617
H9 H 0.8662 0.6376 0.2009
H15 H 0.7779 1.1545 0.0978
H16 H 0.5236 1.2066 0.0828
H17 H 0.3536 1.1049 0.1342
H18 H 0.4384 0.9559 0.2014
H20 H 0.6279 0.7995 0.2440
H21 H 0.8359 0.8032 0.2893
H23 H 1.0220 0.9707 0.3296
H24 H 1.2231 1.1420 0.3281
H25 H 1.2854 1.2471 0.2543
H26 H 1.1522 1.1734 0.1822

#END
