# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_G495
_database_code_depnum_ccdc_archive 'CCDC 1517706'
_audit_update_record             
;
2016-11-17 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 Cl O4'
_chemical_formula_weight         396.85

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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. 
;

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                   6.1914(2)
_cell_length_b                   19.1212(5)
_cell_length_c                   33.9479(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4019.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      69.93

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    1.898
_shelx_estimated_absorpt_T_min   0.489
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4952
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31620
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.603
_diffrn_reflns_theta_max         70.099
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7571
_reflns_number_gt                6865
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.985

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+0.8078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2671 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.016(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7571
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.19798(11) 0.43055(3) 0.31314(2) 0.02477(14) Uani 1 1 d . . . . .
Cl2 Cl 0.17865(12) 0.71431(3) 0.52843(2) 0.02895(16) Uani 1 1 d . . . . .
O1 O 0.8772(3) 0.71383(9) 0.22417(5) 0.0174(4) Uani 1 1 d . . . . .
O2 O 1.3192(3) 0.74967(9) 0.16115(5) 0.0221(4) Uani 1 1 d . . . . .
O3 O 0.5950(3) 0.53404(8) 0.11637(5) 0.0203(4) Uani 1 1 d . . . . .
O4 O 0.8777(3) 0.48438(9) 0.14818(5) 0.0248(4) Uani 1 1 d . . . . .
O5 O 0.5358(3) 0.40874(8) 0.47136(5) 0.0164(4) Uani 1 1 d . . . . .
O6 O 0.0906(3) 0.34563(9) 0.41635(5) 0.0197(4) Uani 1 1 d . . . . .
O7 O 0.4271(3) 0.59676(9) 0.36955(6) 0.0256(4) Uani 1 1 d . . . . .
O8 O 0.7754(3) 0.57423(9) 0.35446(6) 0.0312(5) Uani 1 1 d . . . . .
C1 C 0.9810(4) 0.70395(12) 0.18614(7) 0.0151(5) Uani 1 1 d . . . . .
C2 C 1.0189(4) 0.62484(11) 0.17692(7) 0.0141(5) Uani 1 1 d . . . . .
H2 H 1.1478 0.6219 0.1592 0.017 Uiso 1 1 calc R U . . .
C3 C 0.8216(4) 0.60736(12) 0.15207(7) 0.0146(5) Uani 1 1 d . . . . .
C4 C 0.7197(4) 0.66430(12) 0.13968(7) 0.0172(5) Uani 1 1 d . . . . .
H4 H 0.5948 0.6634 0.1234 0.021 Uiso 1 1 calc R U . . .
C5 C 0.8239(4) 0.73001(12) 0.15424(7) 0.0171(5) Uani 1 1 d . . . . .
H5A H 0.7153 0.7623 0.1655 0.021 Uiso 1 1 calc R U . . .
H5B H 0.9022 0.7541 0.1328 0.021 Uiso 1 1 calc R U . . .
C6 C 1.1877(4) 0.74751(11) 0.18771(7) 0.0157(5) Uani 1 1 d . . . . .
C7 C 1.1780(4) 0.78522(12) 0.22474(7) 0.0174(5) Uani 1 1 d . . . . .
C8 C 1.3098(5) 0.83688(13) 0.24135(8) 0.0252(6) Uani 1 1 d . . . . .
H8 H 1.4400 0.8510 0.2288 0.030 Uiso 1 1 calc R U . . .
C9 C 1.2454(5) 0.86665(14) 0.27633(8) 0.0308(7) Uani 1 1 d . . . . .
H9 H 1.3327 0.9016 0.2883 0.037 Uiso 1 1 calc R U . . .
C10 C 1.0534(5) 0.84611(13) 0.29446(8) 0.0294(7) Uani 1 1 d . . . . .
H10 H 1.0114 0.8682 0.3183 0.035 Uiso 1 1 calc R U . . .
C11 C 0.9219(5) 0.79444(13) 0.27877(8) 0.0242(6) Uani 1 1 d . . . . .
H11 H 0.7922 0.7802 0.2914 0.029 Uiso 1 1 calc R U . . .
C12 C 0.9899(4) 0.76450(12) 0.24358(7) 0.0169(5) Uani 1 1 d . . . . .
C13 C 1.0633(4) 0.57838(12) 0.21207(7) 0.0145(5) Uani 1 1 d . . . . .
C14 C 1.2662(4) 0.54882(12) 0.21678(8) 0.0183(5) Uani 1 1 d . . . . .
H14 H 1.3772 0.5595 0.1984 0.022 Uiso 1 1 calc R U . . .
C15 C 1.3100(4) 0.50367(13) 0.24804(7) 0.0204(5) Uani 1 1 d . . . . .
H15 H 1.4494 0.4836 0.2511 0.025 Uiso 1 1 calc R U . . .
C16 C 1.1473(4) 0.48866(12) 0.27436(7) 0.0181(5) Uani 1 1 d . . . . .
C17 C 0.9443(4) 0.51800(12) 0.27083(7) 0.0184(5) Uani 1 1 d . . . . .
H17 H 0.8344 0.5076 0.2895 0.022 Uiso 1 1 calc R U . . .
C18 C 0.9039(4) 0.56295(13) 0.23961(7) 0.0167(5) Uani 1 1 d . . . . .
H18 H 0.7650 0.5836 0.2370 0.020 Uiso 1 1 calc R U . . .
C19 C 0.7712(4) 0.53478(12) 0.13921(7) 0.0162(5) Uani 1 1 d . . . . .
C20 C 0.5174(4) 0.46900(13) 0.09721(8) 0.0208(6) Uani 1 1 d . . . . .
C21 C 0.4372(5) 0.41859(15) 0.12820(9) 0.0322(7) Uani 1 1 d . . . . .
H21A H 0.5601 0.4005 0.1433 0.048 Uiso 1 1 calc R U . . .
H21B H 0.3617 0.3797 0.1154 0.048 Uiso 1 1 calc R U . . .
H21C H 0.3377 0.4429 0.1460 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6930(5) 0.43883(15) 0.07143(9) 0.0316(7) Uani 1 1 d . . . . .
H22A H 0.7507 0.4756 0.0543 0.047 Uiso 1 1 calc R U . . .
H22B H 0.6331 0.4010 0.0553 0.047 Uiso 1 1 calc R U . . .
H22C H 0.8092 0.4203 0.0880 0.047 Uiso 1 1 calc R U . . .
C23 C 0.3310(5) 0.49595(14) 0.07261(9) 0.0309(7) Uani 1 1 d . . . . .
H23A H 0.2246 0.5185 0.0898 0.046 Uiso 1 1 calc R U . . .
H23B H 0.2628 0.4568 0.0587 0.046 Uiso 1 1 calc R U . . .
H23C H 0.3849 0.5300 0.0534 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4262(4) 0.40409(12) 0.43348(7) 0.0141(5) Uani 1 1 d . . . . .
C25 C 0.3742(4) 0.47808(12) 0.41647(7) 0.0146(5) Uani 1 1 d . . . . .
H25 H 0.2447 0.4730 0.3991 0.018 Uiso 1 1 calc R U . . .
C26 C 0.5664(4) 0.49086(13) 0.38995(7) 0.0165(5) Uani 1 1 d . . . . .
C27 C 0.6794(4) 0.43294(13) 0.38319(7) 0.0188(5) Uani 1 1 d . . . . .
H27 H 0.8057 0.4311 0.3673 0.023 Uiso 1 1 calc R U . . .
C28 C 0.5832(4) 0.37127(12) 0.40362(7) 0.0178(5) Uani 1 1 d . . . . .
H28A H 0.6959 0.3435 0.4171 0.021 Uiso 1 1 calc R U . . .
H28B H 0.5056 0.3408 0.3848 0.021 Uiso 1 1 calc R U . . .
C29 C 0.2212(4) 0.36181(11) 0.44150(7) 0.0142(5) Uani 1 1 d . . . . .
C30 C 0.2241(4) 0.34603(12) 0.48350(7) 0.0163(5) Uani 1 1 d . . . . .
C31 C 0.0810(5) 0.30947(12) 0.50759(8) 0.0213(6) Uani 1 1 d . . . . .
H31 H -0.0509 0.2914 0.4975 0.026 Uiso 1 1 calc R U . . .
C32 C 0.1374(5) 0.30039(13) 0.54658(8) 0.0258(7) Uani 1 1 d . . . . .
H32 H 0.0425 0.2761 0.5638 0.031 Uiso 1 1 calc R U . . .
C33 C 0.3324(5) 0.32653(13) 0.56094(8) 0.0270(6) Uani 1 1 d . . . . .
H33 H 0.3683 0.3187 0.5878 0.032 Uiso 1 1 calc R U . . .
C34 C 0.4755(5) 0.36342(13) 0.53754(7) 0.0222(6) Uani 1 1 d . . . . .
H34 H 0.6079 0.3810 0.5476 0.027 Uiso 1 1 calc R U . . .
C35 C 0.4148(4) 0.37348(12) 0.49833(7) 0.0168(5) Uani 1 1 d . . . . .
C36 C 0.3240(4) 0.53497(12) 0.44597(7) 0.0145(5) Uani 1 1 d . . . . .
C37 C 0.4846(4) 0.56268(12) 0.47010(7) 0.0163(5) Uani 1 1 d . . . . .
H37 H 0.6257 0.5432 0.4694 0.020 Uiso 1 1 calc R U . . .
C38 C 0.4414(4) 0.61820(12) 0.49503(7) 0.0186(5) Uani 1 1 d . . . . .
H38 H 0.5519 0.6372 0.5112 0.022 Uiso 1 1 calc R U . . .
C39 C 0.2347(4) 0.64566(12) 0.49598(7) 0.0197(6) Uani 1 1 d . . . . .
C40 C 0.0725(4) 0.61959(12) 0.47260(8) 0.0202(5) Uani 1 1 d . . . . .
H40 H -0.0683 0.6393 0.4735 0.024 Uiso 1 1 calc R U . . .
C41 C 0.1184(4) 0.56368(13) 0.44757(7) 0.0187(5) Uani 1 1 d . . . . .
H41 H 0.0073 0.5450 0.4314 0.022 Uiso 1 1 calc R U . . .
C42 C 0.6058(4) 0.55850(13) 0.36945(7) 0.0184(5) Uani 1 1 d . . . . .
C43 C 0.4183(5) 0.66745(13) 0.35215(8) 0.0238(6) Uani 1 1 d . . . . .
C44 C 0.4510(8) 0.66255(16) 0.30821(9) 0.0553(12) Uani 1 1 d . . . . .
H44A H 0.6003 0.6487 0.3027 0.083 Uiso 1 1 calc R U . . .
H44B H 0.4220 0.7082 0.2961 0.083 Uiso 1 1 calc R U . . .
H44C H 0.3520 0.6276 0.2973 0.083 Uiso 1 1 calc R U . . .
C45 C 0.5814(6) 0.71384(15) 0.37134(10) 0.0402(8) Uani 1 1 d . . . . .
H45A H 0.5671 0.7105 0.4000 0.060 Uiso 1 1 calc R U . . .
H45B H 0.5572 0.7623 0.3631 0.060 Uiso 1 1 calc R U . . .
H45C H 0.7269 0.6992 0.3635 0.060 Uiso 1 1 calc R U . . .
C46 C 0.1913(6) 0.69047(19) 0.36202(15) 0.0690(14) Uani 1 1 d . . . . .
H46A H 0.0876 0.6582 0.3500 0.103 Uiso 1 1 calc R U . . .
H46B H 0.1670 0.7378 0.3518 0.103 Uiso 1 1 calc R U . . .
H46C H 0.1720 0.6904 0.3907 0.103 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C16 1.751(2) . ?
Cl2 C39 1.749(2) . ?
O1 C12 1.364(3) . ?
O1 C1 1.455(3) . ?
O2 C6 1.216(3) . ?
O3 C19 1.338(3) . ?
O3 C20 1.483(3) . ?
O4 C19 1.207(3) . ?
O5 C35 1.362(3) . ?
O5 C24 1.457(3) . ?
O6 C29 1.216(3) . ?
O7 C42 1.326(3) . ?
O7 C43 1.476(3) . ?
O8 C42 1.205(3) . ?
C1 C6 1.527(3) . ?
C1 C5 1.539(3) . ?
C1 C2 1.562(3) . ?
C2 C13 1.513(3) . ?
C2 C3 1.522(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.327(3) . ?
C3 C19 1.488(3) . ?
C4 C5 1.496(3) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.451(3) . ?
C7 C12 1.386(4) . ?
C7 C8 1.400(4) . ?
C8 C9 1.376(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C13 C14 1.387(4) . ?
C13 C18 1.391(3) . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C22 1.510(4) . ?
C20 C21 1.511(4) . ?
C20 C23 1.515(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.529(3) . ?
C24 C28 1.539(3) . ?
C24 C25 1.562(3) . ?
C25 C36 1.511(3) . ?
C25 C26 1.512(3) . ?
C25 H25 1.0000 . ?
C26 C27 1.330(4) . ?
C26 C42 1.489(3) . ?
C27 C28 1.492(4) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.458(3) . ?
C30 C35 1.387(4) . ?
C30 C31 1.394(4) . ?
C31 C32 1.380(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(3) . ?
C34 H34 0.9500 . ?
C36 C41 1.387(3) . ?
C36 C37 1.393(3) . ?
C37 C38 1.384(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.374(4) . ?
C40 C41 1.395(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C43 C45 1.493(4) . ?
C43 C44 1.508(4) . ?
C43 C46 1.511(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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
C12 O1 C1 107.17(18) . . ?
C19 O3 C20 121.80(19) . . ?
C35 O5 C24 107.87(18) . . ?
C42 O7 C43 122.3(2) . . ?
O1 C1 C6 105.56(18) . . ?
O1 C1 C5 107.65(19) . . ?
C6 C1 C5 112.17(19) . . ?
O1 C1 C2 111.72(18) . . ?
C6 C1 C2 114.15(19) . . ?
C5 C1 C2 105.52(19) . . ?
C13 C2 C3 117.01(19) . . ?
C13 C2 C1 115.96(19) . . ?
C3 C2 C1 101.72(19) . . ?
C13 C2 H2 107.2 . . ?
C3 C2 H2 107.2 . . ?
C1 C2 H2 107.2 . . ?
C4 C3 C19 124.9(2) . . ?
C4 C3 C2 112.2(2) . . ?
C19 C3 C2 122.4(2) . . ?
C3 C4 C5 112.3(2) . . ?
C3 C4 H4 123.8 . . ?
C5 C4 H4 123.8 . . ?
C4 C5 C1 103.47(19) . . ?
C4 C5 H5A 111.1 . . ?
C1 C5 H5A 111.1 . . ?
C4 C5 H5B 111.1 . . ?
C1 C5 H5B 111.1 . . ?
H5A C5 H5B 109.0 . . ?
O2 C6 C7 130.8(2) . . ?
O2 C6 C1 123.6(2) . . ?
C7 C6 C1 105.5(2) . . ?
C12 C7 C8 120.4(2) . . ?
C12 C7 C6 107.0(2) . . ?
C8 C7 C6 132.5(2) . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 116.5(3) . . ?
C10 C11 H11 121.8 . . ?
C12 C11 H11 121.8 . . ?
O1 C12 C7 114.2(2) . . ?
O1 C12 C11 123.6(2) . . ?
C7 C12 C11 122.2(2) . . ?
C14 C13 C18 118.6(2) . . ?
C14 C13 C2 119.7(2) . . ?
C18 C13 C2 121.7(2) . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 118.7(2) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 121.7(2) . . ?
C15 C16 Cl1 119.3(2) . . ?
C17 C16 Cl1 119.1(2) . . ?
C16 C17 C18 118.8(2) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C17 C18 C13 121.1(2) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
O4 C19 O3 125.7(2) . . ?
O4 C19 C3 123.8(2) . . ?
O3 C19 C3 110.5(2) . . ?
O3 C20 C22 109.9(2) . . ?
O3 C20 C21 109.6(2) . . ?
C22 C20 C21 113.4(2) . . ?
O3 C20 C23 101.74(19) . . ?
C22 C20 C23 111.0(2) . . ?
C21 C20 C23 110.5(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 C29 105.18(18) . . ?
O5 C24 C28 108.18(19) . . ?
C29 C24 C28 115.23(19) . . ?
O5 C24 C25 111.54(18) . . ?
C29 C24 C25 111.95(19) . . ?
C28 C24 C25 104.84(19) . . ?
C36 C25 C26 116.1(2) . . ?
C36 C25 C24 116.71(19) . . ?
C26 C25 C24 101.80(19) . . ?
C36 C25 H25 107.2 . . ?
C26 C25 H25 107.2 . . ?
C24 C25 H25 107.2 . . ?
C27 C26 C42 123.8(2) . . ?
C27 C26 C25 112.5(2) . . ?
C42 C26 C25 123.2(2) . . ?
C26 C27 C28 111.6(2) . . ?
C26 C27 H27 124.2 . . ?
C28 C27 H27 124.2 . . ?
C27 C28 C24 103.67(19) . . ?
C27 C28 H28A 111.0 . . ?
C24 C28 H28A 111.0 . . ?
C27 C28 H28B 111.0 . . ?
C24 C28 H28B 111.0 . . ?
H28A C28 H28B 109.0 . . ?
O6 C29 C30 130.0(2) . . ?
O6 C29 C24 124.2(2) . . ?
C30 C29 C24 105.9(2) . . ?
C35 C30 C31 121.2(2) . . ?
C35 C30 C29 106.7(2) . . ?
C31 C30 C29 132.0(2) . . ?
C32 C31 C30 117.7(3) . . ?
C32 C31 H31 121.2 . . ?
C30 C31 H31 121.2 . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 122.4(2) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 116.5(3) . . ?
C33 C34 H34 121.8 . . ?
C35 C34 H34 121.8 . . ?
O5 C35 C30 114.3(2) . . ?
O5 C35 C34 124.1(2) . . ?
C30 C35 C34 121.5(2) . . ?
C41 C36 C37 118.8(2) . . ?
C41 C36 C25 120.0(2) . . ?
C37 C36 C25 121.1(2) . . ?
C38 C37 C36 120.9(2) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C37 119.0(2) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C40 C39 C38 121.7(2) . . ?
C40 C39 Cl2 119.4(2) . . ?
C38 C39 Cl2 118.9(2) . . ?
C39 C40 C41 118.8(2) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C36 C41 C40 120.9(2) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
O8 C42 O7 126.2(2) . . ?
O8 C42 C26 123.9(2) . . ?
O7 C42 C26 110.0(2) . . ?
O7 C43 C45 110.2(2) . . ?
O7 C43 C44 109.5(2) . . ?
C45 C43 C44 112.2(3) . . ?
O7 C43 C46 102.3(2) . . ?
C45 C43 C46 111.1(3) . . ?
C44 C43 C46 111.2(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C12 O1 C1 C6 7.8(2) . . . . ?
C12 O1 C1 C5 -112.2(2) . . . . ?
C12 O1 C1 C2 132.4(2) . . . . ?
O1 C1 C2 C13 -32.4(3) . . . . ?
C6 C1 C2 C13 87.3(3) . . . . ?
C5 C1 C2 C13 -149.1(2) . . . . ?
O1 C1 C2 C3 95.7(2) . . . . ?
C6 C1 C2 C3 -144.6(2) . . . . ?
C5 C1 C2 C3 -21.0(2) . . . . ?
C13 C2 C3 C4 141.6(2) . . . . ?
C1 C2 C3 C4 14.2(3) . . . . ?
C13 C2 C3 C19 -46.1(3) . . . . ?
C1 C2 C3 C19 -173.5(2) . . . . ?
C19 C3 C4 C5 -173.3(2) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C4 C5 C1 -12.7(3) . . . . ?
O1 C1 C5 C4 -98.8(2) . . . . ?
C6 C1 C5 C4 145.5(2) . . . . ?
C2 C1 C5 C4 20.7(2) . . . . ?
O1 C1 C6 O2 177.4(2) . . . . ?
C5 C1 C6 O2 -65.6(3) . . . . ?
C2 C1 C6 O2 54.3(3) . . . . ?
O1 C1 C6 C7 -5.8(2) . . . . ?
C5 C1 C6 C7 111.2(2) . . . . ?
C2 C1 C6 C7 -128.9(2) . . . . ?
O2 C6 C7 C12 178.2(3) . . . . ?
C1 C6 C7 C12 1.7(2) . . . . ?
O2 C6 C7 C8 2.2(5) . . . . ?
C1 C6 C7 C8 -174.3(3) . . . . ?
C12 C7 C8 C9 -0.9(4) . . . . ?
C6 C7 C8 C9 174.7(3) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C1 O1 C12 C7 -7.3(3) . . . . ?
C1 O1 C12 C11 171.3(2) . . . . ?
C8 C7 C12 O1 -180.0(2) . . . . ?
C6 C7 C12 O1 3.4(3) . . . . ?
C8 C7 C12 C11 1.4(4) . . . . ?
C6 C7 C12 C11 -175.2(2) . . . . ?
C10 C11 C12 O1 -179.1(2) . . . . ?
C10 C11 C12 C7 -0.5(4) . . . . ?
C3 C2 C13 C14 128.0(2) . . . . ?
C1 C2 C13 C14 -111.9(2) . . . . ?
C3 C2 C13 C18 -50.5(3) . . . . ?
C1 C2 C13 C18 69.6(3) . . . . ?
C18 C13 C14 C15 1.0(4) . . . . ?
C2 C13 C14 C15 -177.6(2) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C14 C15 C16 Cl1 178.60(19) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
Cl1 C16 C17 C18 -178.77(19) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C14 C13 C18 C17 -1.2(4) . . . . ?
C2 C13 C18 C17 177.3(2) . . . . ?
C20 O3 C19 O4 -3.7(4) . . . . ?
C20 O3 C19 C3 175.7(2) . . . . ?
C4 C3 C19 O4 173.3(3) . . . . ?
C2 C3 C19 O4 2.0(4) . . . . ?
C4 C3 C19 O3 -6.1(3) . . . . ?
C2 C3 C19 O3 -177.3(2) . . . . ?
C19 O3 C20 C22 -57.7(3) . . . . ?
C19 O3 C20 C21 67.5(3) . . . . ?
C19 O3 C20 C23 -175.4(2) . . . . ?
C35 O5 C24 C29 0.6(2) . . . . ?
C35 O5 C24 C28 -123.05(19) . . . . ?
C35 O5 C24 C25 122.2(2) . . . . ?
O5 C24 C25 C36 -32.8(3) . . . . ?
C29 C24 C25 C36 84.7(3) . . . . ?
C28 C24 C25 C36 -149.7(2) . . . . ?
O5 C24 C25 C26 94.7(2) . . . . ?
C29 C24 C25 C26 -147.79(19) . . . . ?
C28 C24 C25 C26 -22.2(2) . . . . ?
C36 C25 C26 C27 142.0(2) . . . . ?
C24 C25 C26 C27 14.1(3) . . . . ?
C36 C25 C26 C42 -45.9(3) . . . . ?
C24 C25 C26 C42 -173.8(2) . . . . ?
C42 C26 C27 C28 -171.7(2) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C27 C28 C24 -15.0(3) . . . . ?
O5 C24 C28 C27 -96.4(2) . . . . ?
C29 C24 C28 C27 146.3(2) . . . . ?
C25 C24 C28 C27 22.8(2) . . . . ?
O5 C24 C29 O6 -178.1(2) . . . . ?
C28 C24 C29 O6 -59.0(3) . . . . ?
C25 C24 C29 O6 60.6(3) . . . . ?
O5 C24 C29 C30 1.0(2) . . . . ?
C28 C24 C29 C30 120.1(2) . . . . ?
C25 C24 C29 C30 -120.3(2) . . . . ?
O6 C29 C30 C35 176.8(2) . . . . ?
C24 C29 C30 C35 -2.2(2) . . . . ?
O6 C29 C30 C31 -1.1(4) . . . . ?
C24 C29 C30 C31 179.9(2) . . . . ?
C35 C30 C31 C32 -1.2(4) . . . . ?
C29 C30 C31 C32 176.5(2) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C31 C32 C33 C34 1.2(4) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C24 O5 C35 C30 -2.2(3) . . . . ?
C24 O5 C35 C34 176.3(2) . . . . ?
C31 C30 C35 O5 -179.0(2) . . . . ?
C29 C30 C35 O5 2.8(3) . . . . ?
C31 C30 C35 C34 2.5(4) . . . . ?
C29 C30 C35 C34 -175.7(2) . . . . ?
C33 C34 C35 O5 179.8(2) . . . . ?
C33 C34 C35 C30 -1.9(3) . . . . ?
C26 C25 C36 C41 126.4(2) . . . . ?
C24 C25 C36 C41 -113.5(3) . . . . ?
C26 C25 C36 C37 -49.4(3) . . . . ?
C24 C25 C36 C37 70.7(3) . . . . ?
C41 C36 C37 C38 -0.5(4) . . . . ?
C25 C36 C37 C38 175.3(2) . . . . ?
C36 C37 C38 C39 0.6(4) . . . . ?
C37 C38 C39 C40 -0.6(4) . . . . ?
C37 C38 C39 Cl2 178.35(18) . . . . ?
C38 C39 C40 C41 0.5(4) . . . . ?
Cl2 C39 C40 C41 -178.43(18) . . . . ?
C37 C36 C41 C40 0.4(4) . . . . ?
C25 C36 C41 C40 -175.4(2) . . . . ?
C39 C40 C41 C36 -0.4(4) . . . . ?
C43 O7 C42 O8 -3.0(4) . . . . ?
C43 O7 C42 C26 178.5(2) . . . . ?
C27 C26 C42 O8 -23.4(4) . . . . ?
C25 C26 C42 O8 165.4(2) . . . . ?
C27 C26 C42 O7 155.2(2) . . . . ?
C25 C26 C42 O7 -16.1(3) . . . . ?
C42 O7 C43 C45 -58.1(3) . . . . ?
C42 O7 C43 C44 65.7(3) . . . . ?
C42 O7 C43 C46 -176.2(3) . . . . ?

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_G493
_database_code_depnum_ccdc_archive 'CCDC 1517707'
_audit_update_record             
;
2016-11-17 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 Cl O4'
_chemical_formula_weight         396.85

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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. 
;

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                   11.0876(5)
_cell_length_b                   13.0214(6)
_cell_length_c                   28.1322(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4061.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      70.10

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.218
_exptl_absorpt_coefficient_mu    1.879
_shelx_estimated_absorpt_T_min   0.498
_shelx_estimated_absorpt_T_max   0.685
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63207
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.142
_diffrn_reflns_theta_max         70.203
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7691
_reflns_number_gt                7511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.993

_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. 
;

_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+0.7245P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3197 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.038(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7691
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0646
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.86041(5) -0.30832(4) 0.32314(2) 0.03155(12) Uani 1 1 d . . . . .
Cl2 Cl 0.32871(5) 0.99466(4) 0.57401(2) 0.03189(12) Uani 1 1 d . . . . .
O1 O 0.86410(11) 0.16914(10) 0.23700(4) 0.0163(3) Uani 1 1 d . . . . .
O2 O 0.54504(12) 0.17461(11) 0.22866(5) 0.0227(3) Uani 1 1 d . . . . .
O3 O 0.73353(12) 0.36722(10) 0.20197(4) 0.0182(3) Uani 1 1 d . . . . .
O4 O 0.76085(14) 0.37324(11) 0.12209(5) 0.0260(3) Uani 1 1 d . . . . .
O5 O 0.33187(11) 0.56970(10) 0.47185(4) 0.0154(3) Uani 1 1 d . . . . .
O6 O 0.59904(12) 0.46080(11) 0.51965(5) 0.0222(3) Uani 1 1 d . . . . .
O7 O 0.38072(13) 0.34961(10) 0.45148(5) 0.0223(3) Uani 1 1 d . . . . .
O8 O 0.42163(13) 0.34655(11) 0.37246(5) 0.0247(3) Uani 1 1 d . . . . .
C1 C 0.75658(16) 0.15217(14) 0.20823(6) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.74612(17) 0.03991(14) 0.18955(6) 0.0165(4) Uani 1 1 d . . . . .
H2 H 0.6588 0.0297 0.1819 0.020 Uiso 1 1 calc R U . . .
C3 C 0.81164(17) 0.04286(15) 0.14114(6) 0.0195(4) Uani 1 1 d . . . . .
H3A H 0.8983 0.0260 0.1446 0.023 Uiso 1 1 calc R U . . .
H3B H 0.7744 -0.0052 0.1182 0.023 Uiso 1 1 calc R U . . .
C4 C 0.79423(17) 0.15207(16) 0.12617(7) 0.0188(4) Uani 1 1 d . . . . .
H4 H 0.8019 0.1754 0.0943 0.023 Uiso 1 1 calc R U . . .
C5 C 0.76678(16) 0.21298(15) 0.16270(6) 0.0168(4) Uani 1 1 d . . . . .
C6 C 0.65019(17) 0.17966(14) 0.24084(6) 0.0171(4) Uani 1 1 d . . . . .
C7 C 0.70356(18) 0.20837(14) 0.28608(6) 0.0180(4) Uani 1 1 d . . . . .
C8 C 0.6528(2) 0.24419(15) 0.32847(7) 0.0233(4) Uani 1 1 d . . . . .
H8 H 0.5678 0.2489 0.3322 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7299(2) 0.27245(16) 0.36460(7) 0.0277(5) Uani 1 1 d . . . . .
H9 H 0.6979 0.2970 0.3938 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8544(2) 0.26531(16) 0.35871(7) 0.0272(4) Uani 1 1 d . . . . .
H10 H 0.9054 0.2856 0.3842 0.033 Uiso 1 1 calc R U . . .
C11 C 0.90670(19) 0.22956(15) 0.31694(7) 0.0220(4) Uani 1 1 d . . . . .
H11 H 0.9917 0.2244 0.3133 0.026 Uiso 1 1 calc R U . . .
C12 C 0.82782(18) 0.20181(14) 0.28082(6) 0.0168(4) Uani 1 1 d . . . . .
C13 C 0.77833(16) -0.04474(14) 0.22354(6) 0.0162(4) Uani 1 1 d . . . . .
C14 C 0.89555(17) -0.06042(15) 0.24014(7) 0.0203(4) Uani 1 1 d . . . . .
H14 H 0.9583 -0.0156 0.2302 0.024 Uiso 1 1 calc R U . . .
C15 C 0.92180(17) -0.14090(16) 0.27101(7) 0.0218(4) Uani 1 1 d . . . . .
H15 H 1.0017 -0.1510 0.2823 0.026 Uiso 1 1 calc R U . . .
C16 C 0.82952(19) -0.20605(15) 0.28506(6) 0.0211(4) Uani 1 1 d . . . . .
C17 C 0.71284(18) -0.19268(16) 0.26931(7) 0.0230(4) Uani 1 1 d . . . . .
H17 H 0.6503 -0.2376 0.2794 0.028 Uiso 1 1 calc R U . . .
C18 C 0.68860(17) -0.11219(15) 0.23836(7) 0.0203(4) Uani 1 1 d . . . . .
H18 H 0.6086 -0.1030 0.2270 0.024 Uiso 1 1 calc R U . . .
C19 C 0.75399(17) 0.32598(15) 0.15887(6) 0.0181(4) Uani 1 1 d . . . . .
C20 C 0.70123(18) 0.47723(14) 0.20775(7) 0.0203(4) Uani 1 1 d . . . . .
C21 C 0.6828(2) 0.48562(16) 0.26105(7) 0.0275(4) Uani 1 1 d . . . . .
H21A H 0.6206 0.4367 0.2711 0.041 Uiso 1 1 calc R U . . .
H21B H 0.6572 0.5555 0.2691 0.041 Uiso 1 1 calc R U . . .
H21C H 0.7587 0.4700 0.2774 0.041 Uiso 1 1 calc R U . . .
C22 C 0.8034(2) 0.54585(16) 0.19105(8) 0.0265(4) Uani 1 1 d . . . . .
H22A H 0.8788 0.5243 0.2063 0.040 Uiso 1 1 calc R U . . .
H22B H 0.7857 0.6172 0.1997 0.040 Uiso 1 1 calc R U . . .
H22C H 0.8115 0.5403 0.1565 0.040 Uiso 1 1 calc R U . . .
C23 C 0.58402(19) 0.49826(18) 0.18120(8) 0.0291(4) Uani 1 1 d . . . . .
H23A H 0.5985 0.4944 0.1469 0.044 Uiso 1 1 calc R U . . .
H23B H 0.5546 0.5670 0.1894 0.044 Uiso 1 1 calc R U . . .
H23C H 0.5236 0.4470 0.1903 0.044 Uiso 1 1 calc R U . . .
C24 C 0.45992(16) 0.54770(14) 0.46556(6) 0.0154(4) Uani 1 1 d . . . . .
C25 C 0.53550(16) 0.64760(15) 0.45809(6) 0.0167(4) Uani 1 1 d . . . . .
H25 H 0.6170 0.6339 0.4719 0.020 Uiso 1 1 calc R U . . .
C26 C 0.55308(18) 0.65640(16) 0.40362(7) 0.0212(4) Uani 1 1 d . . . . .
H26A H 0.4960 0.7065 0.3897 0.025 Uiso 1 1 calc R U . . .
H26B H 0.6365 0.6773 0.3957 0.025 Uiso 1 1 calc R U . . .
C27 C 0.52743(17) 0.55000(16) 0.38651(7) 0.0204(4) Uani 1 1 d . . . . .
H27 H 0.5456 0.5269 0.3553 0.025 Uiso 1 1 calc R U . . .
C28 C 0.47648(16) 0.49080(15) 0.41951(6) 0.0171(4) Uani 1 1 d . . . . .
C29 C 0.49899(16) 0.49549(14) 0.51220(6) 0.0161(4) Uani 1 1 d . . . . .
C30 C 0.39651(17) 0.50484(15) 0.54410(6) 0.0173(4) Uani 1 1 d . . . . .
C31 C 0.3814(2) 0.48133(15) 0.59219(7) 0.0243(4) Uani 1 1 d . . . . .
H31 H 0.4456 0.4532 0.6104 0.029 Uiso 1 1 calc R U . . .
C32 C 0.2703(2) 0.50016(19) 0.61247(7) 0.0330(5) Uani 1 1 d . . . . .
H32 H 0.2580 0.4862 0.6453 0.040 Uiso 1 1 calc R U . . .
C33 C 0.1762(2) 0.53951(18) 0.58522(8) 0.0339(5) Uani 1 1 d . . . . .
H33 H 0.1001 0.5503 0.5999 0.041 Uiso 1 1 calc R U . . .
C34 C 0.18950(19) 0.56365(16) 0.53732(7) 0.0250(4) Uani 1 1 d . . . . .
H34 H 0.1246 0.5901 0.5190 0.030 Uiso 1 1 calc R U . . .
C35 C 0.30270(17) 0.54696(14) 0.51792(6) 0.0169(4) Uani 1 1 d . . . . .
C36 C 0.48407(16) 0.73711(14) 0.48518(6) 0.0159(4) Uani 1 1 d . . . . .
C37 C 0.51372(17) 0.74756(15) 0.53318(7) 0.0191(4) Uani 1 1 d . . . . .
H37 H 0.5682 0.7004 0.5474 0.023 Uiso 1 1 calc R U . . .
C38 C 0.46466(17) 0.82575(16) 0.56029(7) 0.0220(4) Uani 1 1 d . . . . .
H38 H 0.4846 0.8319 0.5930 0.026 Uiso 1 1 calc R U . . .
C39 C 0.38625(17) 0.89482(15) 0.53927(7) 0.0221(4) Uani 1 1 d . . . . .
C40 C 0.35393(17) 0.88597(15) 0.49198(7) 0.0217(4) Uani 1 1 d . . . . .
H40 H 0.2994 0.9334 0.4779 0.026 Uiso 1 1 calc R U . . .
C41 C 0.40294(17) 0.80626(15) 0.46547(7) 0.0188(4) Uani 1 1 d . . . . .
H41 H 0.3804 0.7989 0.4331 0.023 Uiso 1 1 calc R U . . .
C42 C 0.42547(16) 0.38738(15) 0.41097(7) 0.0178(4) Uani 1 1 d . . . . .
C43 C 0.3110(2) 0.25258(15) 0.45306(7) 0.0270(5) Uani 1 1 d . . . . .
C44 C 0.2770(3) 0.2456(2) 0.50524(8) 0.0415(6) Uani 1 1 d . . . . .
H44A H 0.3503 0.2412 0.5246 0.062 Uiso 1 1 calc R U . . .
H44B H 0.2275 0.1843 0.5105 0.062 Uiso 1 1 calc R U . . .
H44C H 0.2311 0.3069 0.5144 0.062 Uiso 1 1 calc R U . . .
C45 C 0.3905(3) 0.16363(19) 0.43831(10) 0.0478(7) Uani 1 1 d . . . . .
H45A H 0.4151 0.1725 0.4051 0.072 Uiso 1 1 calc R U . . .
H45B H 0.3457 0.0992 0.4417 0.072 Uiso 1 1 calc R U . . .
H45C H 0.4623 0.1617 0.4586 0.072 Uiso 1 1 calc R U . . .
C46 C 0.1998(2) 0.2625(2) 0.42216(9) 0.0398(6) Uani 1 1 d . . . . .
H46A H 0.1543 0.3237 0.4316 0.060 Uiso 1 1 calc R U . . .
H46B H 0.1491 0.2015 0.4261 0.060 Uiso 1 1 calc R U . . .
H46C H 0.2241 0.2687 0.3888 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C16 1.743(2) . ?
Cl2 C39 1.747(2) . ?
O1 C12 1.365(2) . ?
O1 C1 1.458(2) . ?
O2 C6 1.217(2) . ?
O3 C19 1.345(2) . ?
O3 C20 1.486(2) . ?
O4 C19 1.206(2) . ?
O5 C35 1.368(2) . ?
O5 C24 1.459(2) . ?
O6 C29 1.216(2) . ?
O7 C42 1.337(2) . ?
O7 C43 1.482(2) . ?
O8 C42 1.207(2) . ?
C1 C5 1.510(2) . ?
C1 C6 1.537(2) . ?
C1 C2 1.558(2) . ?
C2 C13 1.502(3) . ?
C2 C3 1.544(2) . ?
C2 H2 1.0000 . ?
C3 C4 1.496(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.333(3) . ?
C4 H4 0.9500 . ?
C5 C19 1.482(3) . ?
C6 C7 1.453(3) . ?
C7 C12 1.388(3) . ?
C7 C8 1.399(3) . ?
C8 C9 1.378(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(3) . ?
C11 H11 0.9500 . ?
C13 C18 1.391(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C22 1.517(3) . ?
C20 C21 1.517(3) . ?
C20 C23 1.524(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C28 1.504(2) . ?
C24 C29 1.540(2) . ?
C24 C25 1.562(3) . ?
C25 C36 1.505(3) . ?
C25 C26 1.549(2) . ?
C25 H25 1.0000 . ?
C26 C27 1.494(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.332(3) . ?
C27 H27 0.9500 . ?
C28 C42 1.480(3) . ?
C29 C30 1.453(2) . ?
C30 C35 1.388(3) . ?
C30 C31 1.397(3) . ?
C31 C32 1.379(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(3) . ?
C34 H34 0.9500 . ?
C36 C41 1.388(3) . ?
C36 C37 1.396(3) . ?
C37 C38 1.384(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(3) . ?
C40 C41 1.389(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C43 C45 1.514(3) . ?
C43 C46 1.514(3) . ?
C43 C44 1.518(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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
C12 O1 C1 107.92(13) . . ?
C19 O3 C20 121.61(14) . . ?
C35 O5 C24 107.60(13) . . ?
C42 O7 C43 122.21(15) . . ?
O1 C1 C5 109.28(14) . . ?
O1 C1 C6 105.13(13) . . ?
C5 C1 C6 116.21(15) . . ?
O1 C1 C2 112.98(14) . . ?
C5 C1 C2 102.22(14) . . ?
C6 C1 C2 111.27(15) . . ?
C13 C2 C3 117.89(15) . . ?
C13 C2 C1 117.14(14) . . ?
C3 C2 C1 103.83(15) . . ?
C13 C2 H2 105.6 . . ?
C3 C2 H2 105.6 . . ?
C1 C2 H2 105.6 . . ?
C4 C3 C2 102.20(15) . . ?
C4 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C4 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C5 C4 C3 112.21(16) . . ?
C5 C4 H4 123.9 . . ?
C3 C4 H4 123.9 . . ?
C4 C5 C19 123.80(17) . . ?
C4 C5 C1 111.03(17) . . ?
C19 C5 C1 125.11(16) . . ?
O2 C6 C7 130.61(17) . . ?
O2 C6 C1 123.69(17) . . ?
C7 C6 C1 105.68(15) . . ?
C12 C7 C8 120.73(18) . . ?
C12 C7 C6 107.16(16) . . ?
C8 C7 C6 131.96(18) . . ?
C9 C8 C7 117.9(2) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C8 C9 C10 120.61(19) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 122.40(19) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C12 C11 C10 116.29(19) . . ?
C12 C11 H11 121.9 . . ?
C10 C11 H11 121.9 . . ?
O1 C12 C7 114.08(16) . . ?
O1 C12 C11 123.81(18) . . ?
C7 C12 C11 122.08(17) . . ?
C18 C13 C14 118.25(17) . . ?
C18 C13 C2 118.94(16) . . ?
C14 C13 C2 122.79(17) . . ?
C15 C14 C13 120.90(18) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 118.96(17) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 121.57(18) . . ?
C17 C16 Cl1 118.58(16) . . ?
C15 C16 Cl1 119.85(16) . . ?
C16 C17 C18 118.58(18) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C13 121.73(18) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
O4 C19 O3 125.46(18) . . ?
O4 C19 C5 124.25(17) . . ?
O3 C19 C5 110.30(15) . . ?
O3 C20 C22 110.74(16) . . ?
O3 C20 C21 102.12(15) . . ?
C22 C20 C21 111.35(17) . . ?
O3 C20 C23 108.99(16) . . ?
C22 C20 C23 112.28(17) . . ?
C21 C20 C23 110.89(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 C28 108.67(14) . . ?
O5 C24 C29 104.90(14) . . ?
C28 C24 C29 118.83(15) . . ?
O5 C24 C25 112.02(14) . . ?
C28 C24 C25 103.24(15) . . ?
C29 C24 C25 109.35(14) . . ?
C36 C25 C26 119.43(16) . . ?
C36 C25 C24 111.95(15) . . ?
C26 C25 C24 105.21(15) . . ?
C36 C25 H25 106.5 . . ?
C26 C25 H25 106.5 . . ?
C24 C25 H25 106.5 . . ?
C27 C26 C25 103.07(15) . . ?
C27 C26 H26A 111.1 . . ?
C25 C26 H26A 111.1 . . ?
C27 C26 H26B 111.1 . . ?
C25 C26 H26B 111.1 . . ?
H26A C26 H26B 109.1 . . ?
C28 C27 C26 113.13(17) . . ?
C28 C27 H27 123.4 . . ?
C26 C27 H27 123.4 . . ?
C27 C28 C42 125.12(17) . . ?
C27 C28 C24 111.53(18) . . ?
C42 C28 C24 122.78(16) . . ?
O6 C29 C30 129.65(17) . . ?
O6 C29 C24 124.58(16) . . ?
C30 C29 C24 105.62(15) . . ?
C35 C30 C31 120.71(18) . . ?
C35 C30 C29 106.95(15) . . ?
C31 C30 C29 132.34(18) . . ?
C32 C31 C30 117.95(19) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
C31 C32 C33 120.46(19) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 122.5(2) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C35 C34 C33 116.23(19) . . ?
C35 C34 H34 121.9 . . ?
C33 C34 H34 121.9 . . ?
O5 C35 C34 123.59(17) . . ?
O5 C35 C30 114.28(16) . . ?
C34 C35 C30 122.13(17) . . ?
C41 C36 C37 118.39(18) . . ?
C41 C36 C25 123.06(16) . . ?
C37 C36 C25 118.43(17) . . ?
C38 C37 C36 120.82(18) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 119.32(18) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 121.34(18) . . ?
C40 C39 Cl2 120.37(16) . . ?
C38 C39 Cl2 118.29(15) . . ?
C39 C40 C41 118.52(18) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C36 C41 C40 121.59(17) . . ?
C36 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
O8 C42 O7 126.14(18) . . ?
O8 C42 C28 124.03(17) . . ?
O7 C42 C28 109.77(15) . . ?
O7 C43 C45 109.90(19) . . ?
O7 C43 C46 109.56(17) . . ?
C45 C43 C46 112.5(2) . . ?
O7 C43 C44 102.10(16) . . ?
C45 C43 C44 111.4(2) . . ?
C46 C43 C44 111.0(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C12 O1 C1 C5 125.63(15) . . . . ?
C12 O1 C1 C6 0.23(18) . . . . ?
C12 O1 C1 C2 -121.30(15) . . . . ?
O1 C1 C2 C13 41.4(2) . . . . ?
C5 C1 C2 C13 158.69(15) . . . . ?
C6 C1 C2 C13 -76.6(2) . . . . ?
O1 C1 C2 C3 -90.50(16) . . . . ?
C5 C1 C2 C3 26.81(18) . . . . ?
C6 C1 C2 C3 151.51(15) . . . . ?
C13 C2 C3 C4 -159.41(16) . . . . ?
C1 C2 C3 C4 -27.97(18) . . . . ?
C2 C3 C4 C5 19.6(2) . . . . ?
C3 C4 C5 C19 175.06(17) . . . . ?
C3 C4 C5 C1 -2.3(2) . . . . ?
O1 C1 C5 C4 103.98(17) . . . . ?
C6 C1 C5 C4 -137.30(17) . . . . ?
C2 C1 C5 C4 -15.9(2) . . . . ?
O1 C1 C5 C19 -73.3(2) . . . . ?
C6 C1 C5 C19 45.4(2) . . . . ?
C2 C1 C5 C19 166.76(17) . . . . ?
O1 C1 C6 O2 -179.98(17) . . . . ?
C5 C1 C6 O2 59.1(2) . . . . ?
C2 C1 C6 O2 -57.3(2) . . . . ?
O1 C1 C6 C7 -1.10(18) . . . . ?
C5 C1 C6 C7 -122.05(17) . . . . ?
C2 C1 C6 C7 121.54(16) . . . . ?
O2 C6 C7 C12 -179.7(2) . . . . ?
C1 C6 C7 C12 1.6(2) . . . . ?
O2 C6 C7 C8 -4.1(4) . . . . ?
C1 C6 C7 C8 177.1(2) . . . . ?
C12 C7 C8 C9 -0.1(3) . . . . ?
C6 C7 C8 C9 -175.2(2) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C1 O1 C12 C7 0.8(2) . . . . ?
C1 O1 C12 C11 -177.22(17) . . . . ?
C8 C7 C12 O1 -177.72(16) . . . . ?
C6 C7 C12 O1 -1.5(2) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C6 C7 C12 C11 176.52(17) . . . . ?
C10 C11 C12 O1 177.31(17) . . . . ?
C10 C11 C12 C7 -0.6(3) . . . . ?
C3 C2 C13 C18 -120.29(19) . . . . ?
C1 C2 C13 C18 114.59(19) . . . . ?
C3 C2 C13 C14 58.1(2) . . . . ?
C1 C2 C13 C14 -67.0(2) . . . . ?
C18 C13 C14 C15 -0.5(3) . . . . ?
C2 C13 C14 C15 -178.91(17) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C14 C15 C16 Cl1 179.25(15) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
Cl1 C16 C17 C18 -178.97(15) . . . . ?
C16 C17 C18 C13 -0.8(3) . . . . ?
C14 C13 C18 C17 0.8(3) . . . . ?
C2 C13 C18 C17 179.27(17) . . . . ?
C20 O3 C19 O4 8.0(3) . . . . ?
C20 O3 C19 C5 -171.82(15) . . . . ?
C4 C5 C19 O4 4.1(3) . . . . ?
C1 C5 C19 O4 -178.99(18) . . . . ?
C4 C5 C19 O3 -176.12(17) . . . . ?
C1 C5 C19 O3 0.8(2) . . . . ?
C19 O3 C20 C22 -63.5(2) . . . . ?
C19 O3 C20 C21 177.86(16) . . . . ?
C19 O3 C20 C23 60.5(2) . . . . ?
C35 O5 C24 C28 135.27(15) . . . . ?
C35 O5 C24 C29 7.21(17) . . . . ?
C35 O5 C24 C25 -111.32(16) . . . . ?
O5 C24 C25 C36 32.9(2) . . . . ?
C28 C24 C25 C36 149.60(15) . . . . ?
C29 C24 C25 C36 -82.98(18) . . . . ?
O5 C24 C25 C26 -98.33(17) . . . . ?
C28 C24 C25 C26 18.40(18) . . . . ?
C29 C24 C25 C26 145.82(15) . . . . ?
C36 C25 C26 C27 -145.38(16) . . . . ?
C24 C25 C26 C27 -18.65(19) . . . . ?
C25 C26 C27 C28 12.6(2) . . . . ?
C26 C27 C28 C42 170.89(17) . . . . ?
C26 C27 C28 C24 -0.6(2) . . . . ?
O5 C24 C28 C27 107.57(18) . . . . ?
C29 C24 C28 C27 -132.72(18) . . . . ?
C25 C24 C28 C27 -11.5(2) . . . . ?
O5 C24 C28 C42 -64.2(2) . . . . ?
C29 C24 C28 C42 55.5(2) . . . . ?
C25 C24 C28 C42 176.73(16) . . . . ?
O5 C24 C29 O6 176.06(17) . . . . ?
C28 C24 C29 O6 54.4(3) . . . . ?
C25 C24 C29 O6 -63.6(2) . . . . ?
O5 C24 C29 C30 -8.08(18) . . . . ?
C28 C24 C29 C30 -129.71(17) . . . . ?
C25 C24 C29 C30 112.23(16) . . . . ?
O6 C29 C30 C35 -178.41(19) . . . . ?
C24 C29 C30 C35 6.0(2) . . . . ?
O6 C29 C30 C31 2.5(4) . . . . ?
C24 C29 C30 C31 -173.1(2) . . . . ?
C35 C30 C31 C32 0.8(3) . . . . ?
C29 C30 C31 C32 179.7(2) . . . . ?
C30 C31 C32 C33 1.2(3) . . . . ?
C31 C32 C33 C34 -1.5(4) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C24 O5 C35 C34 176.46(18) . . . . ?
C24 O5 C35 C30 -3.8(2) . . . . ?
C33 C34 C35 O5 -177.84(19) . . . . ?
C33 C34 C35 C30 2.4(3) . . . . ?
C31 C30 C35 O5 177.56(17) . . . . ?
C29 C30 C35 O5 -1.6(2) . . . . ?
C31 C30 C35 C34 -2.7(3) . . . . ?
C29 C30 C35 C34 178.12(18) . . . . ?
C26 C25 C36 C41 30.4(3) . . . . ?
C24 C25 C36 C41 -93.1(2) . . . . ?
C26 C25 C36 C37 -153.57(17) . . . . ?
C24 C25 C36 C37 82.9(2) . . . . ?
C41 C36 C37 C38 -0.8(3) . . . . ?
C25 C36 C37 C38 -177.07(17) . . . . ?
C36 C37 C38 C39 -0.7(3) . . . . ?
C37 C38 C39 C40 1.4(3) . . . . ?
C37 C38 C39 Cl2 -178.40(15) . . . . ?
C38 C39 C40 C41 -0.6(3) . . . . ?
Cl2 C39 C40 C41 179.18(15) . . . . ?
C37 C36 C41 C40 1.7(3) . . . . ?
C25 C36 C41 C40 177.70(17) . . . . ?
C39 C40 C41 C36 -0.9(3) . . . . ?
C43 O7 C42 O8 -4.5(3) . . . . ?
C43 O7 C42 C28 172.74(16) . . . . ?
C27 C28 C42 O8 -2.2(3) . . . . ?
C24 C28 C42 O8 168.43(18) . . . . ?
C27 C28 C42 O7 -179.51(18) . . . . ?
C24 C28 C42 O7 -8.9(2) . . . . ?
C42 O7 C43 C45 63.9(2) . . . . ?
C42 O7 C43 C46 -60.1(2) . . . . ?
C42 O7 C43 C44 -177.81(19) . . . . ?

_refine_diff_density_max         0.174
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.055

