# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_150505_zj_87_1_g
_database_code_depnum_ccdc_archive 'CCDC 1431824'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2015-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H42 O8, C H Cl3'
_chemical_formula_sum            'C38 H43 Cl3 O8'
_chemical_formula_weight         734.07

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.1180(13)
_cell_length_b                   14.1732(6)
_cell_length_c                   19.5603(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.288(5)
_cell_angle_gamma                90.00
_cell_volume                     7482.4(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3532
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.4693
_cell_measurement_theta_min      3.0663
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14054
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.07
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0006520000
_diffrn_orient_matrix_UB_12      -0.0499490000
_diffrn_orient_matrix_UB_13      -0.0019529000
_diffrn_orient_matrix_UB_21      0.0165524000
_diffrn_orient_matrix_UB_22      -0.0014993000
_diffrn_orient_matrix_UB_23      0.0348330000
_diffrn_orient_matrix_UB_31      -0.0203957000
_diffrn_orient_matrix_UB_32      -0.0028327000
_diffrn_orient_matrix_UB_33      0.0145202000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4436
_reflns_number_total             6833
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0651P)²+2.6329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1430
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C12(H12), C20(H20), C32(H32)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.43225(7) 0.67177(15) 0.73291(11) 0.0366(5) Uani 1 d . . .
O2 O 0.32258(8) 1.23976(14) 0.44459(11) 0.0393(5) Uani 1 d . . .
O3 O 0.45797(6) 1.10162(13) 0.41308(11) 0.0281(5) Uani 1 d . . .
O4 O 0.31767(6) 0.90562(14) 0.34018(10) 0.0260(5) Uani 1 d . . .
O5 O 0.47407(7) 0.77710(15) 0.34490(14) 0.0475(7) Uani 1 d . . .
O6 O 0.43115(6) 0.70300(14) 0.46947(11) 0.0313(5) Uani 1 d . . .
O7 O 0.27088(7) 0.70728(15) 0.30568(10) 0.0331(5) Uani 1 d . . .
O8 O 0.29415(6) 0.61791(14) 0.55162(10) 0.0300(5) Uani 1 d . . .
C1 C 0.39537(9) 0.7510(2) 0.62579(15) 0.0234(6) Uani 1 d . . .
C1A C 0.39435(10) 0.6578(2) 0.58703(15) 0.0275(7) Uani 1 d . . .
H1AA H 0.4285 0.6410 0.5871 0.033 Uiso 1 calc . . R
H1AB H 0.3820 0.6078 0.6131 0.033 Uiso 1 calc . . R
C2 C 0.41533(10) 0.7561(2) 0.70009(15) 0.0274(7) Uani 1 d . . .
C3 C 0.41764(11) 0.8416(2) 0.73501(16) 0.0327(7) Uani 1 d . . .
H3 H 0.4305 0.8440 0.7854 0.039 Uiso 1 calc . . R
C4 C 0.40130(10) 0.9239(2) 0.69711(15) 0.0283(7) Uani 1 d . . .
H4 H 0.4035 0.9822 0.7218 0.034 Uiso 1 calc . . R
C5 C 0.38174(9) 0.92185(19) 0.62334(14) 0.0215(6) Uani 1 d . . .
C6 C 0.37861(9) 0.83405(19) 0.59010(14) 0.0218(6) Uani 1 d . . .
H6 H 0.3641 0.8312 0.5400 0.026 Uiso 1 calc . . R
C7 C 0.36678(9) 1.00849(19) 0.57987(15) 0.0224(6) Uani 1 d . . .
C8 C 0.34980(11) 1.0899(2) 0.60508(16) 0.0316(7) Uani 1 d . . .
H8 H 0.3483 1.0919 0.6530 0.038 Uiso 1 calc . . R
C9 C 0.33506(11) 1.1680(2) 0.56181(17) 0.0341(7) Uani 1 d . . .
H9 H 0.3234 1.2227 0.5802 0.041 Uiso 1 calc . . R
C10 C 0.33716(10) 1.1668(2) 0.49203(16) 0.0276(7) Uani 1 d . . .
C11 C 0.35480(9) 1.08683(19) 0.46481(15) 0.0209(6) Uani 1 d . . .
C12 C 0.36937(9) 1.01057(19) 0.50932(14) 0.0202(6) Uani 1 d . . .
H12 H 0.3818 0.9565 0.4913 0.024 Uiso 1 calc . . R
C13 C 0.45251(13) 0.6725(3) 0.80847(17) 0.0457(9) Uani 1 d . . .
H13A H 0.4270 0.6922 0.8316 0.055 Uiso 1 calc . . R
H13B H 0.4805 0.7174 0.8224 0.055 Uiso 1 calc . . R
C14 C 0.46994(14) 0.5748(3) 0.8313(2) 0.0619(12) Uani 1 d . . .
H14A H 0.4969 0.5578 0.8110 0.093 Uiso 1 calc . . GR
H14B H 0.4424 0.5303 0.8144 0.093 Uiso 1 calc . . GR
H14C H 0.4819 0.5722 0.8834 0.093 Uiso 1 calc . . GR
C15 C 0.31300(16) 1.3289(2) 0.4712(2) 0.0570(11) Uani 1 d . . .
H15A H 0.3410 1.3481 0.5120 0.068 Uiso 1 calc . . R
H15B H 0.2825 1.3263 0.4870 0.068 Uiso 1 calc . . R
C16 C 0.3067(2) 1.3977(3) 0.4105(2) 0.100(2) Uani 1 d . . .
H16A H 0.2799 1.3763 0.3697 0.150 Uiso 1 calc . . GR
H16B H 0.3376 1.4015 0.3968 0.150 Uiso 1 calc . . GR
H16C H 0.2985 1.4602 0.4256 0.150 Uiso 1 calc . . GR
C17 C 0.35751(10) 1.0857(2) 0.38840(15) 0.0240(6) Uani 1 d . . .
H17A H 0.3235 1.0806 0.3560 0.029 Uiso 1 calc . . R
H17B H 0.3717 1.1461 0.3781 0.029 Uiso 1 calc . . R
C18 C 0.38835(9) 1.00559(19) 0.37345(14) 0.0211(6) Uani 1 d . . .
C19 C 0.43959(9) 1.0146(2) 0.38784(14) 0.0237(6) Uani 1 d . . .
C20 C 0.46873(10) 0.9409(2) 0.37711(16) 0.0292(7) Uani 1 d . . .
H20 H 0.5033 0.9497 0.3843 0.035 Uiso 1 calc . . R
C21 C 0.44715(10) 0.8537(2) 0.35569(17) 0.0309(7) Uani 1 d . . .
C22 C 0.39618(10) 0.8390(2) 0.34413(15) 0.0242(6) Uani 1 d . . .
C23 C 0.36837(9) 0.9175(2) 0.35137(14) 0.0229(6) Uani 1 d . . .
C24 C 0.51014(10) 1.1163(2) 0.42693(18) 0.0396(8) Uani 1 d . . .
H24A H 0.5197 1.1071 0.3829 0.059 Uiso 1 calc . . GR
H24B H 0.5280 1.0711 0.4630 0.059 Uiso 1 calc . . GR
H24C H 0.5185 1.1807 0.4444 0.059 Uiso 1 calc . . GR
C25 C 0.29036(11) 0.9175(3) 0.26702(17) 0.0392(8) Uani 1 d . . .
H25A H 0.3002 0.8688 0.2382 0.059 Uiso 1 calc . . GR
H25B H 0.2974 0.9800 0.2506 0.059 Uiso 1 calc . . GR
H25C H 0.2548 0.9120 0.2622 0.059 Uiso 1 calc . . GR
C26 C 0.52611(13) 0.7885(3) 0.3585(3) 0.0876(18) Uani 1 d . . .
H26A H 0.5328 0.8407 0.3297 0.131 Uiso 1 calc . . GR
H26B H 0.5405 0.7303 0.3461 0.131 Uiso 1 calc . . GR
H26C H 0.5408 0.8025 0.4091 0.131 Uiso 1 calc . . GR
C27 C 0.37285(10) 0.7419(2) 0.32825(16) 0.0298(7) Uani 1 d . . .
H27A H 0.3465 0.7444 0.2825 0.036 Uiso 1 calc . . R
H27B H 0.3984 0.6968 0.3225 0.036 Uiso 1 calc . . R
C28 C 0.35080(10) 0.70523(19) 0.38552(15) 0.0250(6) Uani 1 d . . .
C29 C 0.38019(9) 0.68762(19) 0.45475(16) 0.0240(6) Uani 1 d . . .
C30 C 0.36193(10) 0.66095(19) 0.51096(16) 0.0244(6) Uani 1 d . . .
C31 C 0.31094(9) 0.64552(19) 0.49541(15) 0.0231(6) Uani 1 d . . .
C32 C 0.28009(10) 0.65903(19) 0.42699(15) 0.0249(7) Uani 1 d . . .
H32 H 0.2456 0.6470 0.4168 0.030 Uiso 1 calc . . R
C33 C 0.29994(10) 0.6901(2) 0.37377(15) 0.0254(7) Uani 1 d . . .
C34 C 0.45718(12) 0.6207(3) 0.4577(2) 0.0493(10) Uani 1 d . . .
H34A H 0.4449 0.6016 0.4077 0.074 Uiso 1 calc . . GR
H34B H 0.4518 0.5694 0.4883 0.074 Uiso 1 calc . . GR
H34C H 0.4927 0.6347 0.4691 0.074 Uiso 1 calc . . GR
C35 C 0.24270(10) 0.5945(2) 0.53709(17) 0.0327(7) Uani 1 d . . .
H35A H 0.2350 0.5414 0.5037 0.049 Uiso 1 calc . . GR
H35B H 0.2225 0.6492 0.5160 0.049 Uiso 1 calc . . GR
H35C H 0.2354 0.5770 0.5816 0.049 Uiso 1 calc . . GR
C36 C 0.21851(10) 0.7095(2) 0.29327(17) 0.0400(8) Uani 1 d . . .
H36A H 0.2028 0.7297 0.2442 0.060 Uiso 1 calc . . GR
H36B H 0.2100 0.7540 0.3264 0.060 Uiso 1 calc . . GR
H36C H 0.2066 0.6464 0.3007 0.060 Uiso 1 calc . . GR
Cl1 Cl 0.21870(3) 1.12125(7) 0.35468(5) 0.0459(2) Uani 1 d . . .
Cl2 Cl 0.11286(3) 1.09768(7) 0.32954(5) 0.0536(3) Uani 1 d . . .
Cl3 Cl 0.16301(3) 1.00589(7) 0.23811(6) 0.0585(3) Uani 1 d . . .
C37 C 0.16854(11) 1.0443(2) 0.32566(18) 0.0410(8) Uani 1 d . . .
H37 H 0.1746 0.9880 0.3577 0.049 Uiso 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 C2 1.376(3) . ?
O1 C13 1.427(4) . ?
O2 C10 1.373(3) . ?
O2 C15 1.421(4) . ?
O3 C19 1.375(3) . ?
O3 C24 1.430(3) . ?
O4 C23 1.391(3) . ?
O4 C25 1.432(3) . ?
O5 C21 1.373(3) . ?
O5 C26 1.421(4) . ?
O6 C29 1.397(3) . ?
O6 C34 1.429(4) . ?
O7 C33 1.375(3) . ?
O7 C36 1.424(3) . ?
O8 C31 1.370(3) . ?
O8 C35 1.433(3) . ?
C1 C1A 1.520(4) . ?
C1 C2 1.405(4) . ?
C1 C6 1.382(4) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C30 1.512(4) . ?
C2 C3 1.384(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(4) . ?
C5 C6 1.395(4) . ?
C5 C7 1.486(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(4) . ?
C7 C12 1.403(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(4) . ?
C10 C11 1.401(4) . ?
C11 C12 1.376(4) . ?
C11 C17 1.518(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.495(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.507(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.506(4) . ?
C18 C19 1.394(4) . ?
C18 C23 1.387(4) . ?
C19 C20 1.380(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(4) . ?
C21 C22 1.403(4) . ?
C22 C23 1.390(4) . ?
C22 C27 1.519(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.516(4) . ?
C28 C29 1.397(4) . ?
C28 C33 1.400(4) . ?
C29 C30 1.390(4) . ?
C30 C31 1.397(4) . ?
C31 C32 1.389(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Cl1 C37 1.747(3) . ?
Cl2 C37 1.759(3) . ?
Cl3 C37 1.762(4) . ?
C37 H37 1.0000 . ?

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
C2 O1 C13 117.5(3) . . ?
C10 O2 C15 118.3(2) . . ?
C19 O3 C24 117.4(2) . . ?
C23 O4 C25 112.4(2) . . ?
C21 O5 C26 117.7(3) . . ?
C29 O6 C34 112.4(2) . . ?
C33 O7 C36 118.3(2) . . ?
C31 O8 C35 117.6(2) . . ?
C2 C1 C1A 120.4(2) . . ?
C6 C1 C1A 122.2(2) . . ?
C6 C1 C2 117.4(3) . . ?
C1 C1A H1AA 109.0 . . ?
C1 C1A H1AB 109.0 . . ?
H1AA C1A H1AB 107.8 . . ?
C30 C1A C1 112.8(2) . . ?
C30 C1A H1AA 109.0 . . ?
C30 C1A H1AB 109.0 . . ?
O1 C2 C1 115.1(3) . . ?
O1 C2 C3 124.6(3) . . ?
C3 C2 C1 120.3(3) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 117.1(3) . . ?
C4 C5 C7 122.8(3) . . ?
C6 C5 C7 120.0(2) . . ?
C1 C6 C5 123.8(3) . . ?
C1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C8 C7 C5 123.6(3) . . ?
C8 C7 C12 116.7(3) . . ?
C12 C7 C5 119.7(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
O2 C10 C9 124.8(3) . . ?
O2 C10 C11 115.0(3) . . ?
C9 C10 C11 120.2(3) . . ?
C10 C11 C17 120.3(2) . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 C17 121.7(2) . . ?
C7 C12 H12 118.3 . . ?
C11 C12 C7 123.4(2) . . ?
C11 C12 H12 118.3 . . ?
O1 C13 H13A 110.2 . . ?
O1 C13 H13B 110.2 . . ?
O1 C13 C14 107.8(3) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 H15A 110.5 . . ?
O2 C15 H15B 110.5 . . ?
O2 C15 C16 106.3(3) . . ?
H15A C15 H15B 108.7 . . ?
C16 C15 H15A 110.5 . . ?
C16 C15 H15B 110.5 . . ?
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 . . ?
C11 C17 H17A 109.0 . . ?
C11 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C11 113.0(2) . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C19 C18 C17 120.7(2) . . ?
C23 C18 C17 122.2(2) . . ?
C23 C18 C19 116.8(2) . . ?
O3 C19 C18 114.7(2) . . ?
O3 C19 C20 123.7(2) . . ?
C20 C19 C18 121.6(3) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(2) . . ?
C21 C20 H20 120.3 . . ?
O5 C21 C20 122.5(2) . . ?
O5 C21 C22 116.1(3) . . ?
C20 C21 C22 121.4(3) . . ?
C21 C22 C27 122.1(2) . . ?
C23 C22 C21 116.3(3) . . ?
C23 C22 C27 121.6(2) . . ?
O4 C23 C22 117.9(2) . . ?
C18 C23 O4 117.8(2) . . ?
C18 C23 C22 124.2(2) . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 108.8 . . ?
C22 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C22 113.7(2) . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C29 C28 C27 121.6(2) . . ?
C29 C28 C33 115.5(3) . . ?
C33 C28 C27 122.8(3) . . ?
C28 C29 O6 117.8(3) . . ?
C30 C29 O6 117.7(2) . . ?
C30 C29 C28 124.5(2) . . ?
C29 C30 C1A 122.1(2) . . ?
C29 C30 C31 117.0(2) . . ?
C31 C30 C1A 120.6(3) . . ?
O8 C31 C30 115.7(2) . . ?
O8 C31 C32 123.4(2) . . ?
C32 C31 C30 120.9(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(2) . . ?
C33 C32 H32 120.2 . . ?
O7 C33 C28 115.7(3) . . ?
O7 C33 C32 122.0(2) . . ?
C32 C33 C28 122.3(3) . . ?
O6 C34 H34A 109.5 . . ?
O6 C34 H34B 109.5 . . ?
O6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O8 C35 H35A 109.5 . . ?
O8 C35 H35B 109.5 . . ?
O8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O7 C36 H36A 109.5 . . ?
O7 C36 H36B 109.5 . . ?
O7 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl1 C37 Cl2 111.41(19) . . ?
Cl1 C37 Cl3 110.61(19) . . ?
Cl1 C37 H37 108.3 . . ?
Cl2 C37 Cl3 109.74(17) . . ?
Cl2 C37 H37 108.3 . . ?
Cl3 C37 H37 108.3 . . ?

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
O1 C2 C3 C4 177.6(3) . . . . ?
O2 C10 C11 C12 -179.1(2) . . . . ?
O2 C10 C11 C17 0.9(4) . . . . ?
O3 C19 C20 C21 176.0(3) . . . . ?
O5 C21 C22 C23 -176.7(3) . . . . ?
O5 C21 C22 C27 6.2(4) . . . . ?
O6 C29 C30 C1A 6.1(4) . . . . ?
O6 C29 C30 C31 -179.8(2) . . . . ?
O8 C31 C32 C33 177.8(3) . . . . ?
C1 C1A C30 C29 89.5(3) . . . . ?
C1 C1A C30 C31 -84.4(3) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C1A C1 C2 O1 -1.1(4) . . . . ?
C1A C1 C2 C3 178.0(3) . . . . ?
C1A C1 C6 C5 -175.9(2) . . . . ?
C1A C30 C31 O8 -6.8(4) . . . . ?
C1A C30 C31 C32 172.4(3) . . . . ?
C2 O1 C13 C14 -177.9(3) . . . . ?
C2 C1 C1A C30 167.4(3) . . . . ?
C2 C1 C6 C5 1.9(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C3 C4 C5 C7 -175.9(2) . . . . ?
C4 C5 C6 C1 -2.5(4) . . . . ?
C4 C5 C7 C8 -29.6(4) . . . . ?
C4 C5 C7 C12 150.6(3) . . . . ?
C5 C7 C8 C9 -178.3(3) . . . . ?
C5 C7 C12 C11 177.9(2) . . . . ?
C6 C1 C1A C30 -14.9(4) . . . . ?
C6 C1 C2 O1 -178.9(2) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
C6 C5 C7 C8 153.4(3) . . . . ?
C6 C5 C7 C12 -26.4(4) . . . . ?
C7 C5 C6 C1 174.6(2) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C8 C7 C12 C11 -1.9(4) . . . . ?
C8 C9 C10 O2 178.7(3) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C9 C10 C11 C17 -179.5(3) . . . . ?
C10 O2 C15 C16 170.4(3) . . . . ?
C10 C11 C12 C7 0.9(4) . . . . ?
C10 C11 C17 C18 166.0(2) . . . . ?
C11 C17 C18 C19 -85.3(3) . . . . ?
C11 C17 C18 C23 88.6(3) . . . . ?
C12 C7 C8 C9 1.6(4) . . . . ?
C12 C11 C17 C18 -14.0(3) . . . . ?
C13 O1 C2 C1 -179.4(3) . . . . ?
C13 O1 C2 C3 1.6(4) . . . . ?
C15 O2 C10 C9 11.9(4) . . . . ?
C15 O2 C10 C11 -168.5(3) . . . . ?
C17 C11 C12 C7 -179.1(2) . . . . ?
C17 C18 C19 O3 -2.6(4) . . . . ?
C17 C18 C19 C20 177.5(3) . . . . ?
C17 C18 C23 O4 2.7(4) . . . . ?
C17 C18 C23 C22 -173.0(3) . . . . ?
C18 C19 C20 C21 -4.1(4) . . . . ?
C19 C18 C23 O4 176.8(2) . . . . ?
C19 C18 C23 C22 1.1(4) . . . . ?
C19 C20 C21 O5 -179.2(3) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C20 C21 C22 C23 3.5(4) . . . . ?
C20 C21 C22 C27 -173.5(3) . . . . ?
C21 C22 C23 O4 179.9(2) . . . . ?
C21 C22 C23 C18 -4.4(4) . . . . ?
C21 C22 C27 C28 115.1(3) . . . . ?
C22 C27 C28 C29 -63.2(3) . . . . ?
C22 C27 C28 C33 114.4(3) . . . . ?
C23 C18 C19 O3 -176.8(2) . . . . ?
C23 C18 C19 C20 3.3(4) . . . . ?
C23 C22 C27 C28 -61.7(4) . . . . ?
C24 O3 C19 C18 -178.2(2) . . . . ?
C24 O3 C19 C20 1.7(4) . . . . ?
C25 O4 C23 C18 95.9(3) . . . . ?
C25 O4 C23 C22 -88.1(3) . . . . ?
C26 O5 C21 C20 1.8(5) . . . . ?
C26 O5 C21 C22 -177.9(3) . . . . ?
C27 C22 C23 O4 -3.1(4) . . . . ?
C27 C22 C23 C18 172.6(3) . . . . ?
C27 C28 C29 O6 -1.3(4) . . . . ?
C27 C28 C29 C30 174.9(3) . . . . ?
C27 C28 C33 O7 2.3(4) . . . . ?
C27 C28 C33 C32 -178.2(3) . . . . ?
C28 C29 C30 C1A -170.1(3) . . . . ?
C28 C29 C30 C31 4.0(4) . . . . ?
C29 C28 C33 O7 -180.0(2) . . . . ?
C29 C28 C33 C32 -0.5(4) . . . . ?
C29 C30 C31 O8 179.0(2) . . . . ?
C29 C30 C31 C32 -1.7(4) . . . . ?
C30 C31 C32 C33 -1.3(4) . . . . ?
C31 C32 C33 O7 -178.0(3) . . . . ?
C31 C32 C33 C28 2.5(4) . . . . ?
C33 C28 C29 O6 -179.1(2) . . . . ?
C33 C28 C29 C30 -2.9(4) . . . . ?
C34 O6 C29 C28 -90.2(3) . . . . ?
C34 O6 C29 C30 93.3(3) . . . . ?
C35 O8 C31 C30 -175.5(2) . . . . ?
C35 O8 C31 C32 5.3(4) . . . . ?
C36 O7 C33 C28 -169.0(3) . . . . ?
C36 O7 C33 C32 11.5(4) . . . . ?

