# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2086408'
loop_
_audit_author_name
_audit_author_address
'Tadashi Hyodo'
;Tokushima Bunri University
Japan
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H102 Cl6 O4'
_chemical_formula_weight         1436.39

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.125(2)
_cell_length_b                   11.8601(16)
_cell_length_c                   21.373(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.169(3)
_cell_angle_gamma                90
_cell_volume                     3773.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      78.44

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.472
_shelx_estimated_absorpt_T_min   0.638
_shelx_estimated_absorpt_T_max   0.638
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6563
_exptl_absorpt_correction_T_max  0.8134
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            45891
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.279
_diffrn_reflns_theta_max         80.321
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             7813
_reflns_number_gt                7522
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_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)+(0.1302P)²+4.7577P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0190(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7813
_refine_ls_number_parameters     476
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2338
_refine_ls_wR_factor_gt          0.2208
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_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
C1 C 0.17018(15) 0.7540(2) 0.40453(10) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.10251(15) 0.8488(2) 0.41018(12) 0.0267(5) Uani 1 1 d . . . . .
H2A H 0.041104 0.816967 0.404623 0.032 Uiso 1 1 calc R U . . .
H2AB H 0.116551 0.883006 0.453039 0.032 Uiso 1 1 calc R U . . .
C3 C 0.10635(16) 0.9396(2) 0.35967(13) 0.0313(6) Uani 1 1 d . . . . .
H3 H 0.062174 1.000570 0.364135 0.038 Uiso 1 1 calc R U . . .
C4 C 0.08234(17) 0.8866(3) 0.29347(13) 0.0371(7) Uani 1 1 d . . . . .
H4A H 0.020851 0.854966 0.287496 0.045 Uiso 1 1 calc R U . . .
H4AB H 0.083931 0.944868 0.260516 0.045 Uiso 1 1 calc R U . . .
C5 C 0.14937(18) 0.7934(2) 0.28671(12) 0.0320(6) Uani 1 1 d . . . . .
H5 H 0.133506 0.758883 0.243505 0.038 Uiso 1 1 calc R U . . .
C6 C 0.14596(18) 0.7025(2) 0.33723(11) 0.0295(5) Uani 1 1 d . . . . .
H6A H 0.188819 0.641447 0.332307 0.035 Uiso 1 1 calc R U . . .
H6AB H 0.084913 0.669559 0.331393 0.035 Uiso 1 1 calc R U . . .
C7 C 0.26452(14) 0.8075(2) 0.41203(10) 0.0208(5) Uani 1 1 d . . . . .
H7A H 0.279807 0.842124 0.454716 0.025 Uiso 1 1 calc R U . . .
H7AB H 0.309186 0.747585 0.409035 0.025 Uiso 1 1 calc R U . . .
C8 C 0.20120(16) 0.9904(2) 0.36801(12) 0.0271(5) Uani 1 1 d . . . . .
H8A H 0.216518 1.025948 0.410459 0.032 Uiso 1 1 calc R U . . .
H8AB H 0.202932 1.049478 0.335503 0.032 Uiso 1 1 calc R U . . .
C9 C 0.24448(17) 0.8424(2) 0.29501(11) 0.0273(5) Uani 1 1 d . . . . .
H9A H 0.247350 0.899346 0.261553 0.033 Uiso 1 1 calc R U . . .
H9AB H 0.287679 0.781576 0.290360 0.033 Uiso 1 1 calc R U . . .
C10 C 0.16888(15) 0.6617(2) 0.45401(11) 0.0215(5) Uani 1 1 d . . . . .
C11 C 0.23580(17) 0.5789(2) 0.46290(12) 0.0278(5) Uani 1 1 d . . . . .
H11 H 0.283649 0.583599 0.439581 0.033 Uiso 1 1 calc R U . . .
C12 C 0.23404(17) 0.4906(2) 0.50464(12) 0.0283(5) Uani 1 1 d . . . . .
H12 H 0.280221 0.435390 0.509101 0.034 Uiso 1 1 calc R U . . .
C13 C 0.16558(15) 0.4808(2) 0.54052(11) 0.0219(5) Uani 1 1 d . . . . .
C14 C 0.09990(15) 0.5644(2) 0.53331(12) 0.0246(5) Uani 1 1 d . . . . .
H14 H 0.053530 0.561174 0.557997 0.029 Uiso 1 1 calc R U . . .
C15 C 0.10116(15) 0.6521(2) 0.49062(11) 0.0240(5) Uani 1 1 d . . . . .
H15 H 0.054830 0.707141 0.486117 0.029 Uiso 1 1 calc R U . . .
C16 C 0.16045(15) 0.3808(2) 0.58163(11) 0.0224(5) Uani 1 1 d . . . . .
C17 C 0.15279(15) 0.2739(2) 0.55441(11) 0.0241(5) Uani 1 1 d . . . . .
H17 H 0.152803 0.266846 0.510134 0.029 Uiso 1 1 calc R U . . .
C18 C 0.14513(14) 0.1772(2) 0.58974(12) 0.0237(5) Uani 1 1 d . . . . .
C19 C 0.14600(15) 0.1896(2) 0.65474(12) 0.0263(5) Uani 1 1 d . . . . .
H19 H 0.140731 0.124564 0.679787 0.032 Uiso 1 1 calc R U . . .
C20 C 0.15440(16) 0.2947(2) 0.68361(12) 0.0262(5) Uani 1 1 d . . . . .
H20 H 0.155073 0.301310 0.727987 0.031 Uiso 1 1 calc R U . . .
C21 C 0.16185(15) 0.3905(2) 0.64721(11) 0.0232(5) Uani 1 1 d . . . . .
C22 C 0.1772(2) 0.5092(2) 0.73877(12) 0.0329(6) Uani 1 1 d . . . . .
H22A H 0.190770 0.587816 0.751031 0.049 Uiso 1 1 calc R U . . .
H22B H 0.224516 0.460174 0.761337 0.049 Uiso 1 1 calc R U . . .
H22C H 0.119347 0.487947 0.749876 0.049 Uiso 1 1 calc R U . . .
C23 C 0.13244(16) 0.0629(2) 0.55811(13) 0.0278(5) Uani 1 1 d . . . . .
H23A H 0.132196 0.072488 0.512065 0.033 Uiso 1 1 calc R U . . .
H23B H 0.072898 0.033065 0.562988 0.033 Uiso 1 1 calc R U . . .
C24 C 0.20337(15) -0.0232(2) 0.58403(11) 0.0239(5) Uani 1 1 d . . . . .
C25 C 0.29486(15) 0.0039(2) 0.59339(11) 0.0229(5) Uani 1 1 d . . . . .
H25 H 0.311599 0.078648 0.584541 0.027 Uiso 1 1 calc R U . . .
C26 C 0.36246(15) -0.0737(2) 0.61510(11) 0.0212(5) Uani 1 1 d . . . . .
C27 C 0.33672(15) -0.1836(2) 0.62851(11) 0.0233(5) Uani 1 1 d . . . . .
C28 C 0.24597(16) -0.2127(2) 0.61959(12) 0.0277(5) Uani 1 1 d . . . . .
H28 H 0.228734 -0.287126 0.628576 0.033 Uiso 1 1 calc R U . . .
C29 C 0.18071(16) -0.1324(2) 0.59751(13) 0.0280(5) Uani 1 1 d . . . . .
H29 H 0.119129 -0.153165 0.591560 0.034 Uiso 1 1 calc R U . . .
C30 C 0.37969(19) -0.3730(2) 0.65734(14) 0.0336(6) Uani 1 1 d . . . . .
H30A H 0.347060 -0.401288 0.616671 0.050 Uiso 1 1 calc R U . . .
H30B H 0.341025 -0.377726 0.689524 0.050 Uiso 1 1 calc R U . . .
H30C H 0.433740 -0.418571 0.670737 0.050 Uiso 1 1 calc R U . . .
C31 C 0.45783(15) -0.0370(2) 0.62147(11) 0.0213(5) Uani 1 1 d . . . . .
C32 C 0.48187(15) 0.0333(2) 0.57476(11) 0.0250(5) Uani 1 1 d . . . . .
H32 H 0.438171 0.051530 0.538536 0.030 Uiso 1 1 calc R U . . .
C33 C 0.56785(16) 0.0772(2) 0.57990(11) 0.0254(5) Uani 1 1 d . . . . .
H33 H 0.581302 0.125371 0.547331 0.031 Uiso 1 1 calc R U . . .
C34 C 0.63497(15) 0.0525(2) 0.63154(10) 0.0212(5) Uani 1 1 d . . . . .
C35 C 0.61176(15) -0.0206(2) 0.67771(11) 0.0229(5) Uani 1 1 d . . . . .
H35 H 0.656251 -0.040825 0.713085 0.027 Uiso 1 1 calc R U . . .
C36 C 0.52534(16) -0.0642(2) 0.67313(11) 0.0233(5) Uani 1 1 d . . . . .
H36 H 0.511943 -0.113014 0.705445 0.028 Uiso 1 1 calc R U . . .
C37 C 0.72942(14) 0.1022(2) 0.63874(10) 0.0210(5) Uani 1 1 d . . . . .
O1 O 0.17304(13) 0.49718(15) 0.67178(8) 0.0288(4) Uani 1 1 d . . . . .
O2 O 0.40488(12) -0.25788(14) 0.65014(9) 0.0290(4) Uani 1 1 d . . . . .
C1A C 0.5726(3) -0.2999(3) 0.57908(17) 0.0511(8) Uani 1 1 d . . . . .
H1A H 0.544892 -0.248796 0.607431 0.061 Uiso 1 1 calc R U . . .
Cl1A Cl 0.61942(8) -0.41635(11) 0.62435(4) 0.0734(4) Uani 1 1 d . . . . .
Cl2A Cl 0.65502(8) -0.22364(9) 0.54853(6) 0.0685(3) Uani 1 1 d . . . . .
Cl3A Cl 0.48848(10) -0.34572(11) 0.51825(5) 0.0829(4) Uani 1 1 d . . . . .
C1B C -0.0820(4) 0.6017(5) 0.6501(2) 0.0625(13) Uani 0.800(0) 1 d . . P A 1
H1BA H -0.125802 0.575471 0.613660 0.094 Uiso 0.800(0) 1 calc R U P A 1
H1BB H -0.107724 0.594637 0.688960 0.094 Uiso 0.800(0) 1 calc R U P A 1
H1BC H -0.027425 0.555850 0.654104 0.094 Uiso 0.800(0) 1 calc R U P A 1
C2B C -0.0597(4) 0.7210(5) 0.6406(3) 0.0625(13) Uani 0.800(0) 1 d . . P A 1
H2BA H -0.113369 0.767568 0.642723 0.075 Uiso 0.800(0) 1 calc R U P A 1
H2BB H -0.045416 0.729430 0.597386 0.075 Uiso 0.800(0) 1 calc R U P A 1
C3B C 0.0181(4) 0.7663(5) 0.6881(2) 0.0572(11) Uani 0.800(0) 1 d . . P A 1
H3BA H 0.071889 0.720436 0.685096 0.069 Uiso 0.800(0) 1 calc R U P A 1
H3BB H 0.030470 0.844267 0.675550 0.069 Uiso 0.800(0) 1 calc R U P A 1
C4B C 0.0059(3) 0.7677(4) 0.7547(3) 0.0568(12) Uani 0.800(0) 1 d . . P A 1
H4BA H -0.007156 0.690034 0.767485 0.068 Uiso 0.800(0) 1 calc R U P A 1
H4BB H -0.046910 0.814981 0.758285 0.068 Uiso 0.800(0) 1 calc R U P A 1
C5B C 0.0932(4) 0.8157(5) 0.8044(3) 0.0777(19) Uani 0.800(0) 1 d . . P A 1
H5BA H 0.144494 0.764414 0.803209 0.093 Uiso 0.800(0) 1 calc R U P A 1
H5BB H 0.109400 0.890366 0.789117 0.093 Uiso 0.800(0) 1 calc R U P A 1
C6B C 0.0813(6) 0.8271(5) 0.8694(3) 0.088(2) Uani 0.800(0) 1 d . . P A 1
H6BA H 0.024433 0.865842 0.870779 0.132 Uiso 0.800(0) 1 calc R U P A 1
H6BB H 0.131078 0.871049 0.893068 0.132 Uiso 0.800(0) 1 calc R U P A 1
H6BC H 0.080254 0.752196 0.888605 0.132 Uiso 0.800(0) 1 calc R U P A 1
C1C C -0.0544(14) 0.7731(18) 0.6083(9) 0.0566(19) Uani 0.200(0) 1 d D . P B 2
H1CA H -0.007063 0.793567 0.584371 0.085 Uiso 0.200(0) 1 calc R U P B 2
H1CB H -0.078617 0.841557 0.624557 0.085 Uiso 0.200(0) 1 calc R U P B 2
H1CC H -0.102526 0.733134 0.580225 0.085 Uiso 0.200(0) 1 calc R U P B 2
C2C C -0.0155(16) 0.6974(18) 0.6633(8) 0.0566(19) Uani 0.200(0) 1 d D . P B 2
H2C1 H -0.048744 0.625157 0.660345 0.068 Uiso 0.200(0) 1 calc R U P B 2
H2C2 H 0.048295 0.681027 0.661979 0.068 Uiso 0.200(0) 1 calc R U P B 2
C3C C -0.0226(14) 0.7524(18) 0.7207(9) 0.0566(19) Uani 0.200(0) 1 d D . P B 2
H3CA H -0.032948 0.695266 0.752358 0.068 Uiso 0.200(0) 1 calc R U P B 2
H3CB H -0.075520 0.802995 0.713197 0.068 Uiso 0.200(0) 1 calc R U P B 2
C4C C 0.0615(13) 0.8222(18) 0.7483(8) 0.0566(19) Uani 0.200(0) 1 d D . P B 2
H4CA H 0.119603 0.786320 0.745046 0.068 Uiso 0.200(0) 1 calc R U P B 2
H4CB H 0.059454 0.902386 0.735164 0.068 Uiso 0.200(0) 1 calc R U P B 2
C5C C 0.0267(13) 0.7982(18) 0.8100(8) 0.0566(19) Uani 0.200(0) 1 d D . P B 2
H5CA H 0.079096 0.805490 0.844744 0.068 Uiso 0.200(0) 1 calc R U P B 2
H5CB H 0.009477 0.717532 0.808385 0.068 Uiso 0.200(0) 1 calc R U P B 2
C6C C -0.0509(13) 0.8623(18) 0.8322(9) 0.0566(19) Uani 0.200(0) 1 d D . P B 2
H6CA H -0.044541 0.943212 0.824874 0.085 Uiso 0.200(0) 1 calc R U P B 2
H6CB H -0.048992 0.848631 0.877631 0.085 Uiso 0.200(0) 1 calc R U P B 2
H6CC H -0.108335 0.835746 0.808193 0.085 Uiso 0.200(0) 1 calc R U P B 2


_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
C1 C10 1.524(3) . ?
C1 C2 1.539(3) . ?
C1 C7 1.544(3) . ?
C1 C6 1.546(3) . ?
C2 C3 1.534(3) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.532(4) . ?
C3 C8 1.537(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.524(4) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C9 1.532(3) . ?
C5 C6 1.533(4) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C37 1.539(3) 3_666 ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C37 1.544(3) 3_666 ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C37 1.548(3) 3_666 ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C15 1.399(3) . ?
C10 C11 1.399(3) . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 C16 1.486(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 C21 1.403(3) . ?
C17 C18 1.390(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(4) . ?
C18 C23 1.512(3) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 O1 1.369(3) . ?
C22 O1 1.429(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.514(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.383(4) . ?
C24 C25 1.400(3) . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(3) . ?
C26 C31 1.490(3) . ?
C27 O2 1.373(3) . ?
C27 C28 1.395(3) . ?
C28 C29 1.392(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 O2 1.433(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.397(3) . ?
C31 C36 1.403(3) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.403(3) . ?
C34 C37 1.528(3) . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C1A Cl3A 1.737(4) . ?
C1A Cl2A 1.757(4) . ?
C1A Cl1A 1.761(4) . ?
C1A H1A 1.0000 . ?
C1B C2B 1.477(8) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B C3B 1.509(8) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.469(8) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.642(9) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.438(9) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C1C C2C 1.513(17) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C2C C3C 1.409(17) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C3C C4C 1.545(17) . ?
C3C C5C 2.00(3) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C C5C 1.531(16) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C C6C 1.541(17) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 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
C10 C1 C2 112.31(18) . . ?
C10 C1 C7 110.35(18) . . ?
C2 C1 C7 107.89(19) . . ?
C10 C1 C6 109.4(2) . . ?
C2 C1 C6 108.0(2) . . ?
C7 C1 C6 108.77(18) . . ?
C3 C2 C1 110.5(2) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2AB 109.6 . . ?
C1 C2 H2AB 109.6 . . ?
H2A C2 H2AB 108.1 . . ?
C4 C3 C2 109.2(2) . . ?
C4 C3 C8 109.4(2) . . ?
C2 C3 C8 110.1(2) . . ?
C4 C3 H3 109.4 . . ?
C2 C3 H3 109.4 . . ?
C8 C3 H3 109.4 . . ?
C5 C4 C3 109.4(2) . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4AB 109.8 . . ?
C3 C4 H4AB 109.8 . . ?
H4A C4 H4AB 108.2 . . ?
C4 C5 C9 109.9(2) . . ?
C4 C5 C6 109.7(2) . . ?
C9 C5 C6 109.4(2) . . ?
C4 C5 H5 109.2 . . ?
C9 C5 H5 109.2 . . ?
C6 C5 H5 109.2 . . ?
C5 C6 C1 110.2(2) . . ?
C5 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
C5 C6 H6AB 109.6 . . ?
C1 C6 H6AB 109.6 . . ?
H6A C6 H6AB 108.1 . . ?
C37 C7 C1 112.44(18) 3_666 . ?
C37 C7 H7A 109.1 3_666 . ?
C1 C7 H7A 109.1 . . ?
C37 C7 H7AB 109.1 3_666 . ?
C1 C7 H7AB 109.1 . . ?
H7A C7 H7AB 107.8 . . ?
C3 C8 C37 110.3(2) . 3_666 ?
C3 C8 H8A 109.6 . . ?
C37 C8 H8A 109.6 3_666 . ?
C3 C8 H8AB 109.6 . . ?
C37 C8 H8AB 109.6 3_666 . ?
H8A C8 H8AB 108.1 . . ?
C5 C9 C37 110.4(2) . 3_666 ?
C5 C9 H9A 109.6 . . ?
C37 C9 H9A 109.6 3_666 . ?
C5 C9 H9AB 109.6 . . ?
C37 C9 H9AB 109.6 3_666 . ?
H9A C9 H9AB 108.1 . . ?
C15 C10 C11 116.8(2) . . ?
C15 C10 C1 123.2(2) . . ?
C11 C10 C1 120.0(2) . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 121.2(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 117.6(2) . . ?
C14 C13 C16 121.5(2) . . ?
C12 C13 C16 120.8(2) . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C10 121.7(2) . . ?
C14 C15 H15 119.1 . . ?
C10 C15 H15 119.1 . . ?
C17 C16 C21 118.6(2) . . ?
C17 C16 C13 119.3(2) . . ?
C21 C16 C13 122.2(2) . . ?
C18 C17 C16 122.3(2) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 117.9(2) . . ?
C17 C18 C23 120.9(2) . . ?
C19 C18 C23 121.2(2) . . ?
C20 C19 C18 121.5(2) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.7(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
O1 C21 C20 123.8(2) . . ?
O1 C21 C16 116.0(2) . . ?
C20 C21 C16 120.2(2) . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C24 114.6(2) . . ?
C18 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
C18 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C29 C24 C25 117.4(2) . . ?
C29 C24 C23 121.5(2) . . ?
C25 C24 C23 121.0(2) . . ?
C26 C25 C24 123.0(2) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 C26 C27 117.9(2) . . ?
C25 C26 C31 118.6(2) . . ?
C27 C26 C31 123.5(2) . . ?
O2 C27 C28 123.3(2) . . ?
O2 C27 C26 116.5(2) . . ?
C28 C27 C26 120.2(2) . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C24 C29 C28 121.6(2) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 117.0(2) . . ?
C32 C31 C26 118.6(2) . . ?
C36 C31 C26 124.3(2) . . ?
C33 C32 C31 121.7(2) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 121.7(2) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 116.7(2) . . ?
C33 C34 C37 122.4(2) . . ?
C35 C34 C37 120.9(2) . . ?
C36 C35 C34 121.9(2) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C31 120.9(2) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C34 C37 C7 111.65(18) . 3_666 ?
C34 C37 C8 110.76(19) . 3_666 ?
C7 C37 C8 107.68(18) 3_666 3_666 ?
C34 C37 C9 109.80(18) . 3_666 ?
C7 C37 C9 108.21(19) 3_666 3_666 ?
C8 C37 C9 108.65(19) 3_666 3_666 ?
C21 O1 C22 117.2(2) . . ?
C27 O2 C30 116.71(19) . . ?
Cl3A C1A Cl2A 110.9(2) . . ?
Cl3A C1A Cl1A 109.7(2) . . ?
Cl2A C1A Cl1A 111.4(2) . . ?
Cl3A C1A H1A 108.3 . . ?
Cl2A C1A H1A 108.3 . . ?
Cl1A C1A H1A 108.3 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1B C2B C3B 114.7(5) . . ?
C1B C2B H2BA 108.6 . . ?
C3B C2B H2BA 108.6 . . ?
C1B C2B H2BB 108.6 . . ?
C3B C2B H2BB 108.6 . . ?
H2BA C2B H2BB 107.6 . . ?
C4B C3B C2B 116.1(5) . . ?
C4B C3B H3BA 108.3 . . ?
C2B C3B H3BA 108.3 . . ?
C4B C3B H3BB 108.3 . . ?
C2B C3B H3BB 108.3 . . ?
H3BA C3B H3BB 107.4 . . ?
C3B C4B C5B 114.0(4) . . ?
C3B C4B H4BA 108.7 . . ?
C5B C4B H4BA 108.7 . . ?
C3B C4B H4BB 108.7 . . ?
C5B C4B H4BB 108.7 . . ?
H4BA C4B H4BB 107.6 . . ?
C6B C5B C4B 115.7(5) . . ?
C6B C5B H5BA 108.4 . . ?
C4B C5B H5BA 108.4 . . ?
C6B C5B H5BB 108.4 . . ?
C4B C5B H5BB 108.4 . . ?
H5BA C5B H5BB 107.4 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C3C C2C C1C 108.9(18) . . ?
C3C C2C H2C1 109.9 . . ?
C1C C2C H2C1 109.9 . . ?
C3C C2C H2C2 109.9 . . ?
C1C C2C H2C2 109.9 . . ?
H2C1 C2C H2C2 108.3 . . ?
C2C C3C C4C 113.3(18) . . ?
C2C C3C C5C 152.1(19) . . ?
C4C C3C C5C 49.2(8) . . ?
C2C C3C H3CA 108.9 . . ?
C4C C3C H3CA 108.9 . . ?
C5C C3C H3CA 67.0 . . ?
C2C C3C H3CB 108.9 . . ?
C4C C3C H3CB 108.9 . . ?
C5C C3C H3CB 98.3 . . ?
H3CA C3C H3CB 107.7 . . ?
C5C C4C C3C 81.0(14) . . ?
C5C C4C H4CA 115.1 . . ?
C3C C4C H4CA 115.1 . . ?
C5C C4C H4CB 115.1 . . ?
C3C C4C H4CB 115.1 . . ?
H4CA C4C H4CB 112.2 . . ?
C4C C5C C6C 124.7(17) . . ?
C4C C5C C3C 49.8(9) . . ?
C6C C5C C3C 104.6(14) . . ?
C4C C5C H5CA 106.1 . . ?
C6C C5C H5CA 106.1 . . ?
C3C C5C H5CA 148.7 . . ?
C4C C5C H5CB 106.1 . . ?
C6C C5C H5CB 106.1 . . ?
C3C C5C H5CB 69.7 . . ?
H5CA C5C H5CB 106.3 . . ?
C5C C6C H6CA 109.5 . . ?
C5C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
C5C C6C H6CC 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 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
C10 C1 C2 C3 179.87(19) . . . . ?
C7 C1 C2 C3 58.0(2) . . . . ?
C6 C1 C2 C3 -59.4(3) . . . . ?
C1 C2 C3 C4 60.6(3) . . . . ?
C1 C2 C3 C8 -59.6(3) . . . . ?
C2 C3 C4 C5 -60.1(3) . . . . ?
C8 C3 C4 C5 60.5(3) . . . . ?
C3 C4 C5 C9 -60.2(3) . . . . ?
C3 C4 C5 C6 60.2(3) . . . . ?
C4 C5 C6 C1 -60.2(3) . . . . ?
C9 C5 C6 C1 60.5(3) . . . . ?
C10 C1 C6 C5 -178.5(2) . . . . ?
C2 C1 C6 C5 59.0(3) . . . . ?
C7 C1 C6 C5 -57.9(3) . . . . ?
C10 C1 C7 C37 177.51(18) . . . 3_666 ?
C2 C1 C7 C37 -59.5(2) . . . 3_666 ?
C6 C1 C7 C37 57.5(3) . . . 3_666 ?
C4 C3 C8 C37 -60.2(3) . . . 3_666 ?
C2 C3 C8 C37 59.8(3) . . . 3_666 ?
C4 C5 C9 C37 59.5(3) . . . 3_666 ?
C6 C5 C9 C37 -61.1(3) . . . 3_666 ?
C2 C1 C10 C15 13.0(3) . . . . ?
C7 C1 C10 C15 133.5(2) . . . . ?
C6 C1 C10 C15 -106.9(3) . . . . ?
C2 C1 C10 C11 -169.4(2) . . . . ?
C7 C1 C10 C11 -49.0(3) . . . . ?
C6 C1 C10 C11 70.7(3) . . . . ?
C15 C10 C11 C12 1.4(4) . . . . ?
C1 C10 C11 C12 -176.3(2) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C11 C12 C13 C16 175.3(2) . . . . ?
C12 C13 C14 C15 1.9(4) . . . . ?
C16 C13 C14 C15 -174.3(2) . . . . ?
C13 C14 C15 C10 -1.2(4) . . . . ?
C11 C10 C15 C14 -0.5(4) . . . . ?
C1 C10 C15 C14 177.2(2) . . . . ?
C14 C13 C16 C17 117.3(3) . . . . ?
C12 C13 C16 C17 -58.7(3) . . . . ?
C14 C13 C16 C21 -61.8(3) . . . . ?
C12 C13 C16 C21 122.2(3) . . . . ?
C21 C16 C17 C18 1.0(3) . . . . ?
C13 C16 C17 C18 -178.1(2) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C16 C17 C18 C23 177.0(2) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C23 C18 C19 C20 -177.7(2) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 O1 -178.0(2) . . . . ?
C19 C20 C21 C16 0.3(3) . . . . ?
C17 C16 C21 O1 177.5(2) . . . . ?
C13 C16 C21 O1 -3.4(3) . . . . ?
C17 C16 C21 C20 -0.9(3) . . . . ?
C13 C16 C21 C20 178.2(2) . . . . ?
C17 C18 C23 C24 122.6(2) . . . . ?
C19 C18 C23 C24 -59.9(3) . . . . ?
C18 C23 C24 C29 134.7(2) . . . . ?
C18 C23 C24 C25 -47.3(3) . . . . ?
C29 C24 C25 C26 0.3(4) . . . . ?
C23 C24 C25 C26 -177.8(2) . . . . ?
C24 C25 C26 C27 -0.5(3) . . . . ?
C24 C25 C26 C31 178.1(2) . . . . ?
C25 C26 C27 O2 -179.6(2) . . . . ?
C31 C26 C27 O2 1.8(3) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C31 C26 C27 C28 -178.1(2) . . . . ?
O2 C27 C28 C29 179.9(2) . . . . ?
C26 C27 C28 C29 -0.2(4) . . . . ?
C25 C24 C29 C28 0.0(4) . . . . ?
C23 C24 C29 C28 178.1(2) . . . . ?
C27 C28 C29 C24 -0.1(4) . . . . ?
C25 C26 C31 C32 -39.6(3) . . . . ?
C27 C26 C31 C32 139.0(2) . . . . ?
C25 C26 C31 C36 137.3(2) . . . . ?
C27 C26 C31 C36 -44.1(3) . . . . ?
C36 C31 C32 C33 -1.8(4) . . . . ?
C26 C31 C32 C33 175.4(2) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C32 C33 C34 C35 1.0(4) . . . . ?
C32 C33 C34 C37 -178.6(2) . . . . ?
C33 C34 C35 C36 -1.5(3) . . . . ?
C37 C34 C35 C36 178.0(2) . . . . ?
C34 C35 C36 C31 0.4(4) . . . . ?
C32 C31 C36 C35 1.2(3) . . . . ?
C26 C31 C36 C35 -175.7(2) . . . . ?
C33 C34 C37 C7 7.8(3) . . . 3_666 ?
C35 C34 C37 C7 -171.7(2) . . . 3_666 ?
C33 C34 C37 C8 -112.2(3) . . . 3_666 ?
C35 C34 C37 C8 68.3(3) . . . 3_666 ?
C33 C34 C37 C9 127.8(2) . . . 3_666 ?
C35 C34 C37 C9 -51.7(3) . . . 3_666 ?
C20 C21 O1 C22 0.1(3) . . . . ?
C16 C21 O1 C22 -178.3(2) . . . . ?
C28 C27 O2 C30 6.4(3) . . . . ?
C26 C27 O2 C30 -173.4(2) . . . . ?
C1B C2B C3B C4B -62.4(7) . . . . ?
C2B C3B C4B C5B 179.0(5) . . . . ?
C3B C4B C5B C6B 175.1(5) . . . . ?
C1C C2C C3C C4C -92(2) . . . . ?
C1C C2C C3C C5C -137(3) . . . . ?
C2C C3C C4C C5C -154(2) . . . . ?
C3C C4C C5C C6C -79(2) . . . . ?

_refine_diff_density_max         1.282
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.201



####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2086409'
loop_
_audit_author_name
_audit_author_address
'Tadashi Hyodo'
;Tokushima Bunri University
Japan
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H73 Cl3 O4'
_chemical_formula_weight         1144.68

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0848(8)
_cell_length_b                   13.6156(8)
_cell_length_c                   15.0281(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.682(2)
_cell_angle_gamma                90
_cell_volume                     2878.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      78.44

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.857
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7724
_exptl_absorpt_correction_T_max  0.8720
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            40847
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.141
_diffrn_reflns_theta_max         80.014
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6074
_reflns_number_gt                5482
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_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)+(0.0943P)²+2.0089P] 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_number_reflns         6074
_refine_ls_number_parameters     391
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1784
_refine_ls_wR_factor_gt          0.1669
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_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
C1 C 0.11759(11) 0.33559(12) 0.44734(11) 0.0227(3) Uani 1 1 d . . . . .
C2 C 0.06339(12) 0.25406(13) 0.39451(12) 0.0261(4) Uani 1 1 d . . . . .
H2A H 0.001829 0.280060 0.370283 0.031 Uiso 1 1 calc R U . . .
H2AB H 0.100925 0.232936 0.343829 0.031 Uiso 1 1 calc R U . . .
C3 C 0.04575(12) 0.16561(13) 0.45510(13) 0.0283(4) Uani 1 1 d . . . . .
H3 H 0.010723 0.113707 0.419788 0.034 Uiso 1 1 calc R U . . .
C4 C -0.01391(13) 0.19771(15) 0.53189(14) 0.0326(4) Uani 1 1 d . . . . .
H4A H -0.025708 0.140859 0.570929 0.039 Uiso 1 1 calc R U . . .
H4AB H -0.076047 0.222931 0.508338 0.039 Uiso 1 1 calc R U . . .
C5 C 0.03876(13) 0.27812(14) 0.58542(13) 0.0298(4) Uani 1 1 d . . . . .
H5 H -0.000456 0.298991 0.635876 0.036 Uiso 1 1 calc R U . . .
C6 C 0.05602(12) 0.36644(14) 0.52571(12) 0.0277(4) Uani 1 1 d . . . . .
H6A H 0.088909 0.418796 0.560930 0.033 Uiso 1 1 calc R U . . .
H6AB H -0.005596 0.392807 0.501992 0.033 Uiso 1 1 calc R U . . .
C7 C 0.13541(11) 0.42564(13) 0.38994(11) 0.0237(3) Uani 1 1 d . . . . .
C8 C 0.08198(12) 0.44550(14) 0.31149(12) 0.0288(4) Uani 1 1 d . . . . .
H8 H 0.034103 0.400379 0.291627 0.035 Uiso 1 1 calc R U . . .
C9 C 0.09697(13) 0.52948(14) 0.26171(12) 0.0300(4) Uani 1 1 d . . . . .
H9 H 0.059790 0.540045 0.208184 0.036 Uiso 1 1 calc R U . . .
C10 C 0.16527(12) 0.59849(13) 0.28851(12) 0.0246(4) Uani 1 1 d . . . . .
C11 C 0.21839(14) 0.57943(14) 0.36722(13) 0.0341(4) Uani 1 1 d . . . . .
H11 H 0.265455 0.625179 0.387639 0.041 Uiso 1 1 calc R U . . .
C12 C 0.20388(15) 0.49529(15) 0.41603(14) 0.0355(4) Uani 1 1 d . . . . .
H12 H 0.241729 0.484459 0.469114 0.043 Uiso 1 1 calc R U . . .
C13 C 0.17933(11) 0.69246(13) 0.24014(12) 0.0246(4) Uani 1 1 d . . . . .
C14 C 0.20232(12) 0.69628(13) 0.15061(12) 0.0265(4) Uani 1 1 d . . . . .
C15 C 0.21787(13) 0.78700(14) 0.11048(12) 0.0298(4) Uani 1 1 d . . . . .
H15 H 0.233431 0.789454 0.049687 0.036 Uiso 1 1 calc R U . . .
C16 C 0.21089(12) 0.87305(14) 0.15809(13) 0.0298(4) Uani 1 1 d . . . . .
H16 H 0.220604 0.934190 0.129451 0.036 Uiso 1 1 calc R U . . .
C17 C 0.18969(11) 0.87134(13) 0.24802(12) 0.0257(4) Uani 1 1 d . . . . .
C18 C 0.17422(11) 0.78041(13) 0.28650(12) 0.0249(4) Uani 1 1 d . . . . .
H18 H 0.159411 0.778215 0.347490 0.030 Uiso 1 1 calc R U . . .
C19 C 0.27250(13) 0.60828(15) 0.03478(13) 0.0313(4) Uani 1 1 d . . . . .
H19A H 0.284296 0.540319 0.016870 0.047 Uiso 1 1 calc R U . . .
H19B H 0.332818 0.639532 0.053589 0.047 Uiso 1 1 calc R U . . .
H19C H 0.243152 0.644499 -0.015711 0.047 Uiso 1 1 calc R U . . .
C20 C 0.18857(12) 0.96487(13) 0.30176(13) 0.0284(4) Uani 1 1 d . . . . .
H20A H 0.169698 0.949645 0.362878 0.034 Uiso 1 1 calc R U . . .
H20B H 0.140687 1.010320 0.274469 0.034 Uiso 1 1 calc R U . . .
C21 C 0.28522(12) 1.01489(13) 0.30638(12) 0.0273(4) Uani 1 1 d . . . . .
C22 C 0.36816(12) 0.96429(13) 0.33216(12) 0.0254(4) Uani 1 1 d . . . . .
H22 H 0.363079 0.898204 0.351641 0.030 Uiso 1 1 calc R U . . .
C23 C 0.45805(12) 1.00659(13) 0.33053(12) 0.0266(4) Uani 1 1 d . . . . .
C24 C 0.46407(13) 1.10490(14) 0.30177(13) 0.0316(4) Uani 1 1 d . . . . .
C25 C 0.38167(14) 1.15674(14) 0.27819(14) 0.0339(4) Uani 1 1 d . . . . .
H25 H 0.385740 1.223278 0.259734 0.041 Uiso 1 1 calc R U . . .
C26 C 0.29397(13) 1.11199(14) 0.28146(14) 0.0326(4) Uani 1 1 d . . . . .
H26 H 0.238298 1.148860 0.266201 0.039 Uiso 1 1 calc R U . . .
C27 C 0.56055(16) 1.23974(18) 0.26178(19) 0.0506(6) Uani 1 1 d . . . . .
H27A H 0.627704 1.257391 0.258104 0.076 Uiso 1 1 calc R U . . .
H27B H 0.529141 1.287354 0.299480 0.076 Uiso 1 1 calc R U . . .
H27C H 0.529756 1.240268 0.201937 0.076 Uiso 1 1 calc R U . . .
C28 C 0.54430(12) 0.94886(13) 0.35903(12) 0.0253(4) Uani 1 1 d . . . . .
C29 C 0.54844(12) 0.89852(14) 0.43944(13) 0.0288(4) Uani 1 1 d . . . . .
H29 H 0.494882 0.899273 0.475592 0.035 Uiso 1 1 calc R U . . .
C30 C 0.62975(12) 0.84684(14) 0.46820(12) 0.0283(4) Uani 1 1 d . . . . .
H30 H 0.630641 0.813632 0.523831 0.034 Uiso 1 1 calc R U . . .
C31 C 0.71006(12) 0.84288(12) 0.41680(12) 0.0241(4) Uani 1 1 d . . . . .
C32 C 0.70393(12) 0.89071(14) 0.33459(12) 0.0280(4) Uani 1 1 d . . . . .
H32 H 0.756172 0.887309 0.296947 0.034 Uiso 1 1 calc R U . . .
C33 C 0.62341(13) 0.94317(14) 0.30633(12) 0.0291(4) Uani 1 1 d . . . . .
H33 H 0.622065 0.975675 0.250346 0.035 Uiso 1 1 calc R U . . .
C34 C 0.80362(11) 0.79751(12) 0.45304(11) 0.0229(3) Uani 1 1 d . . . . .
C35 C 0.78763(11) 0.70852(12) 0.51397(11) 0.0232(3) Uani 1 1 d . . . . .
H35A H 0.752111 0.657285 0.479554 0.028 Uiso 1 1 calc R U . . .
H35B H 0.748372 0.729079 0.563645 0.028 Uiso 1 1 calc R U . . .
C36 C 0.85935(12) 0.87642(13) 0.50784(12) 0.0262(4) Uani 1 1 d . . . . .
H36A H 0.871382 0.933823 0.469540 0.031 Uiso 1 1 calc R U . . .
H36B H 0.821114 0.898732 0.557641 0.031 Uiso 1 1 calc R U . . .
C37 C 0.86655(13) 0.76336(14) 0.37735(12) 0.0286(4) Uani 1 1 d . . . . .
H37A H 0.832473 0.712300 0.341471 0.034 Uiso 1 1 calc R U . . .
H37B H 0.878793 0.819589 0.337725 0.034 Uiso 1 1 calc R U . . .
O1 O 0.21027(10) 0.60898(10) 0.10691(9) 0.0321(3) Uani 1 1 d . . . . .
O2 O 0.55335(10) 1.14426(11) 0.29925(11) 0.0415(4) Uani 1 1 d . . . . .
C1A C 0.5308(5) 1.0010(9) 0.0266(5) 0.100(3) Uani 0.500(0) 1 d . . P A -1
H1A H 0.587591 0.987704 0.067272 0.120 Uiso 0.500(0) 1 calc R U P A -1
Cl1A Cl 0.43712(17) 0.9421(4) 0.0662(2) 0.188(2) Uani 0.500(0) 1 d . . P A -1
Cl2A Cl 0.55784(15) 0.96680(18) -0.08112(12) 0.0800(5) Uani 0.500(0) 1 d . . P
A -1
Cl3A Cl 0.5097(3) 1.1324(3) 0.0240(3) 0.1761(18) Uani 0.500(0) 1 d . . P A -1


_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
C1 C7 1.527(2) . ?
C1 C2 1.546(2) . ?
C1 C35 1.552(2) 3_666 ?
C1 C6 1.553(2) . ?
C2 C3 1.537(3) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.523(3) . ?
C3 C36 1.534(2) 3_666 ?
C3 H3 1.0000 . ?
C4 C5 1.530(3) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C6 1.527(3) . ?
C5 C37 1.530(2) 3_666 ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.395(2) . ?
C7 C12 1.396(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(3) . ?
C10 C13 1.489(2) . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.389(2) . ?
C13 C14 1.399(3) . ?
C14 O1 1.365(2) . ?
C14 C15 1.396(3) . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(2) . ?
C17 C20 1.508(2) . ?
C18 H18 0.9500 . ?
C19 O1 1.426(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.521(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.381(3) . ?
C21 C22 1.395(2) . ?
C22 C23 1.392(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(3) . ?
C23 C28 1.493(2) . ?
C24 O2 1.369(2) . ?
C24 C25 1.390(3) . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O2 1.422(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.388(3) . ?
C28 C33 1.399(3) . ?
C29 C30 1.395(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(3) . ?
C31 C34 1.532(2) . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.542(2) . ?
C34 C36 1.545(2) . ?
C34 C37 1.546(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C1A Cl1A 1.677(9) . ?
C1A Cl2A 1.743(9) . ?
C1A Cl3A 1.814(12) . ?
C1A H1A 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
C7 C1 C2 112.14(14) . . ?
C7 C1 C35 111.17(13) . 3_666 ?
C2 C1 C35 108.07(13) . 3_666 ?
C7 C1 C6 108.89(14) . . ?
C2 C1 C6 107.69(14) . . ?
C35 C1 C6 108.77(13) 3_666 . ?
C3 C2 C1 110.37(14) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2AB 109.6 . . ?
C1 C2 H2AB 109.6 . . ?
H2A C2 H2AB 108.1 . . ?
C4 C3 C36 109.52(15) . 3_666 ?
C4 C3 C2 109.53(15) . . ?
C36 C3 C2 110.19(14) 3_666 . ?
C4 C3 H3 109.2 . . ?
C36 C3 H3 109.2 3_666 . ?
C2 C3 H3 109.2 . . ?
C3 C4 C5 109.42(14) . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4AB 109.8 . . ?
C5 C4 H4AB 109.8 . . ?
H4A C4 H4AB 108.2 . . ?
C6 C5 C4 109.95(15) . . ?
C6 C5 C37 110.22(15) . 3_666 ?
C4 C5 C37 108.73(15) . 3_666 ?
C6 C5 H5 109.3 . . ?
C4 C5 H5 109.3 . . ?
C37 C5 H5 109.3 3_666 . ?
C5 C6 C1 110.04(14) . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6AB 109.7 . . ?
C1 C6 H6AB 109.7 . . ?
H6A C6 H6AB 108.2 . . ?
C8 C7 C12 116.36(16) . . ?
C8 C7 C1 122.46(15) . . ?
C12 C7 C1 121.11(15) . . ?
C9 C8 C7 121.70(16) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 121.40(16) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 117.16(17) . . ?
C9 C10 C13 123.02(16) . . ?
C11 C10 C13 119.71(16) . . ?
C12 C11 C10 121.22(17) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 122.15(17) . . ?
C11 C12 H12 118.9 . . ?
C7 C12 H12 118.9 . . ?
C18 C13 C14 118.03(16) . . ?
C18 C13 C10 118.99(15) . . ?
C14 C13 C10 122.91(16) . . ?
O1 C14 C15 122.98(16) . . ?
O1 C14 C13 117.26(16) . . ?
C15 C14 C13 119.75(16) . . ?
C16 C15 C14 120.74(17) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.75(17) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 117.54(16) . . ?
C18 C17 C20 121.62(16) . . ?
C16 C17 C20 120.77(16) . . ?
C17 C18 C13 123.18(16) . . ?
C17 C18 H18 118.4 . . ?
C13 C18 H18 118.4 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 C21 111.76(14) . . ?
C17 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C17 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C26 C21 C22 117.62(16) . . ?
C26 C21 C20 120.48(16) . . ?
C22 C21 C20 121.84(16) . . ?
C23 C22 C21 122.76(16) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C22 C23 C24 117.76(16) . . ?
C22 C23 C28 120.38(15) . . ?
C24 C23 C28 121.86(16) . . ?
O2 C24 C25 123.45(17) . . ?
O2 C24 C23 116.65(16) . . ?
C25 C24 C23 119.90(17) . . ?
C26 C25 C24 120.32(17) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 121.57(17) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 117.61(16) . . ?
C29 C28 C23 120.67(16) . . ?
C33 C28 C23 121.72(16) . . ?
C28 C29 C30 121.26(17) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 121.40(16) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 116.89(15) . . ?
C32 C31 C34 121.29(15) . . ?
C30 C31 C34 121.53(15) . . ?
C33 C32 C31 121.74(16) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C28 121.04(16) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C31 C34 C35 112.39(13) . . ?
C31 C34 C36 108.42(14) . . ?
C35 C34 C36 108.34(14) . . ?
C31 C34 C37 111.89(14) . . ?
C35 C34 C37 107.78(14) . . ?
C36 C34 C37 107.87(14) . . ?
C34 C35 C1 112.31(13) . 3_666 ?
C34 C35 H35A 109.1 . . ?
C1 C35 H35A 109.1 3_666 . ?
C34 C35 H35B 109.1 . . ?
C1 C35 H35B 109.1 3_666 . ?
H35A C35 H35B 107.9 . . ?
C3 C36 C34 110.25(14) 3_666 . ?
C3 C36 H36A 109.6 3_666 . ?
C34 C36 H36A 109.6 . . ?
C3 C36 H36B 109.6 3_666 . ?
C34 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C5 C37 C34 111.21(14) 3_666 . ?
C5 C37 H37A 109.4 3_666 . ?
C34 C37 H37A 109.4 . . ?
C5 C37 H37B 109.4 3_666 . ?
C34 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C14 O1 C19 116.03(14) . . ?
C24 O2 C27 116.83(15) . . ?
Cl1A C1A Cl2A 114.3(6) . . ?
Cl1A C1A Cl3A 110.4(5) . . ?
Cl2A C1A Cl3A 106.6(5) . . ?
Cl1A C1A H1A 108.5 . . ?
Cl2A C1A H1A 108.5 . . ?
Cl3A C1A H1A 108.5 . . ?

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
C7 C1 C2 C3 -179.18(14) . . . . ?
C35 C1 C2 C3 57.94(18) 3_666 . . . ?
C6 C1 C2 C3 -59.40(18) . . . . ?
C1 C2 C3 C4 60.52(18) . . . . ?
C1 C2 C3 C36 -60.02(19) . . . 3_666 ?
C36 C3 C4 C5 61.23(19) 3_666 . . . ?
C2 C3 C4 C5 -59.72(18) . . . . ?
C3 C4 C5 C6 60.13(19) . . . . ?
C3 C4 C5 C37 -60.63(19) . . . 3_666 ?
C4 C5 C6 C1 -60.49(18) . . . . ?
C37 C5 C6 C1 59.37(19) 3_666 . . . ?
C7 C1 C6 C5 -178.83(14) . . . . ?
C2 C1 C6 C5 59.35(18) . . . . ?
C35 C1 C6 C5 -57.54(18) 3_666 . . . ?
C2 C1 C7 C8 20.7(2) . . . . ?
C35 C1 C7 C8 141.80(17) 3_666 . . . ?
C6 C1 C7 C8 -98.39(19) . . . . ?
C2 C1 C7 C12 -162.39(17) . . . . ?
C35 C1 C7 C12 -41.3(2) 3_666 . . . ?
C6 C1 C7 C12 78.5(2) . . . . ?
C12 C7 C8 C9 0.7(3) . . . . ?
C1 C7 C8 C9 177.74(16) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C8 C9 C10 C13 -176.00(17) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C13 C10 C11 C12 176.79(18) . . . . ?
C10 C11 C12 C7 -0.5(3) . . . . ?
C8 C7 C12 C11 0.0(3) . . . . ?
C1 C7 C12 C11 -177.12(18) . . . . ?
C9 C10 C13 C18 124.20(19) . . . . ?
C11 C10 C13 C18 -52.1(2) . . . . ?
C9 C10 C13 C14 -59.1(2) . . . . ?
C11 C10 C13 C14 124.6(2) . . . . ?
C18 C13 C14 O1 177.79(14) . . . . ?
C10 C13 C14 O1 1.1(2) . . . . ?
C18 C13 C14 C15 -0.9(2) . . . . ?
C10 C13 C14 C15 -177.66(15) . . . . ?
O1 C14 C15 C16 -178.62(16) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C15 C16 C17 C18 -1.3(2) . . . . ?
C15 C16 C17 C20 175.83(16) . . . . ?
C16 C17 C18 C13 0.3(2) . . . . ?
C20 C17 C18 C13 -176.74(15) . . . . ?
C14 C13 C18 C17 0.8(2) . . . . ?
C10 C13 C18 C17 177.62(15) . . . . ?
C18 C17 C20 C21 115.76(18) . . . . ?
C16 C17 C20 C21 -61.2(2) . . . . ?
C17 C20 C21 C26 126.10(19) . . . . ?
C17 C20 C21 C22 -51.3(2) . . . . ?
C26 C21 C22 C23 -2.4(3) . . . . ?
C20 C21 C22 C23 175.11(17) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C21 C22 C23 C28 179.91(17) . . . . ?
C22 C23 C24 O2 -178.87(17) . . . . ?
C28 C23 C24 O2 1.5(3) . . . . ?
C22 C23 C24 C25 1.4(3) . . . . ?
C28 C23 C24 C25 -178.21(18) . . . . ?
O2 C24 C25 C26 179.3(2) . . . . ?
C23 C24 C25 C26 -1.0(3) . . . . ?
C24 C25 C26 C21 -1.2(3) . . . . ?
C22 C21 C26 C25 2.8(3) . . . . ?
C20 C21 C26 C25 -174.70(18) . . . . ?
C22 C23 C28 C29 -50.1(3) . . . . ?
C24 C23 C28 C29 129.6(2) . . . . ?
C22 C23 C28 C33 129.85(19) . . . . ?
C24 C23 C28 C33 -50.5(3) . . . . ?
C33 C28 C29 C30 2.1(3) . . . . ?
C23 C28 C29 C30 -177.95(17) . . . . ?
C28 C29 C30 C31 -0.6(3) . . . . ?
C29 C30 C31 C32 -1.7(3) . . . . ?
C29 C30 C31 C34 172.13(17) . . . . ?
C30 C31 C32 C33 2.5(3) . . . . ?
C34 C31 C32 C33 -171.38(16) . . . . ?
C31 C32 C33 C28 -1.0(3) . . . . ?
C29 C28 C33 C32 -1.4(3) . . . . ?
C23 C28 C33 C32 178.72(17) . . . . ?
C32 C31 C34 C35 -150.83(16) . . . . ?
C30 C31 C34 C35 35.6(2) . . . . ?
C32 C31 C34 C36 89.44(19) . . . . ?
C30 C31 C34 C36 -84.1(2) . . . . ?
C32 C31 C34 C37 -29.4(2) . . . . ?
C30 C31 C34 C37 157.03(16) . . . . ?
C31 C34 C35 C1 -178.45(13) . . . 3_666 ?
C36 C34 C35 C1 -58.67(17) . . . 3_666 ?
C37 C34 C35 C1 57.81(18) . . . 3_666 ?
C31 C34 C36 C3 -179.52(14) . . . 3_666 ?
C35 C34 C36 C3 58.25(18) . . . 3_666 ?
C37 C34 C36 C3 -58.16(18) . . . 3_666 ?
C31 C34 C37 C5 177.82(15) . . . 3_666 ?
C35 C34 C37 C5 -58.13(19) . . . 3_666 ?
C36 C34 C37 C5 58.65(19) . . . 3_666 ?
C15 C14 O1 C19 26.3(2) . . . . ?
C13 C14 O1 C19 -152.40(16) . . . . ?
C25 C24 O2 C27 -6.5(3) . . . . ?
C23 C24 O2 C27 173.8(2) . . . . ?

_refine_diff_density_max         0.742
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.186



####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 2086410'
loop_
_audit_author_name
_audit_author_address
'Tadashi Hyodo'
;Tokushima Bunri University
Japan
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H72 O4'
_chemical_formula_weight         1025.31

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6452(17)
_cell_length_b                   29.230(4)
_cell_length_c                   7.4103(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.251(6)
_cell_angle_gamma                90
_cell_volume                     2710.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      78.44

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.584
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8968
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            38128
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.024
_diffrn_reflns_theta_max         79.795
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5728
_reflns_number_gt                4840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_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)+(0.0930P)²+0.7809P] 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_number_reflns         5728
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1565
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_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
C1 C 0.22424(12) 0.40936(6) 1.3352(2) 0.0375(3) Uani 1 1 d . . . . .
H1A H 0.184713 0.388211 1.405733 0.045 Uiso 1 1 calc R U . . .
H1AB H 0.260545 0.390899 1.250345 0.045 Uiso 1 1 calc R U . . .
C2 C 0.30768(12) 0.43563(6) 1.4657(2) 0.0391(4) Uani 1 1 d . . . . .
H2 H 0.358287 0.413484 1.535315 0.047 Uiso 1 1 calc R U . . .
C3 C 0.36974(12) 0.46803(6) 1.3573(2) 0.0371(3) Uani 1 1 d . . . . .
H3A H 0.407011 0.450105 1.272143 0.044 Uiso 1 1 calc R U . . .
H3AB H 0.424312 0.484609 1.441909 0.044 Uiso 1 1 calc R U . . .
C4 C 0.29372(11) 0.50269(5) 1.2489(2) 0.0340(3) Uani 1 1 d . . . . .
C5 C 0.23625(13) 0.52964(6) 1.3855(2) 0.0398(4) Uani 1 1 d . . . . .
H5A H 0.289514 0.546657 1.471049 0.048 Uiso 1 1 calc R U . . .
H5AB H 0.186621 0.552094 1.318806 0.048 Uiso 1 1 calc R U . . .
C6 C 0.17373(13) 0.49698(6) 1.4929(2) 0.0416(4) Uani 1 1 d . . . . .
H6 H 0.137084 0.514971 1.580564 0.050 Uiso 1 1 calc R U . . .
C7 C 0.25082(13) 0.46301(7) 1.5983(2) 0.0437(4) Uani 1 1 d . . . . .
H7A H 0.304062 0.479667 1.685105 0.052 Uiso 1 1 calc R U . . .
H7AB H 0.210946 0.441999 1.668783 0.052 Uiso 1 1 calc R U . . .
C8 C 0.08968(12) 0.47123(6) 1.3600(2) 0.0376(3) Uani 1 1 d . . . . .
H8A H 0.039939 0.493421 1.291837 0.045 Uiso 1 1 calc R U . . .
H8AB H 0.047735 0.450779 1.429212 0.045 Uiso 1 1 calc R U . . .
C9 C 0.35256(12) 0.53588(5) 1.1390(2) 0.0354(3) Uani 1 1 d . . . . .
C10 C 0.46333(13) 0.53890(6) 1.1606(2) 0.0410(4) Uani 1 1 d . . . . .
H10 H 0.504606 0.518113 1.240341 0.049 Uiso 1 1 calc R U . . .
C11 C 0.51521(12) 0.57127(6) 1.0692(2) 0.0409(4) Uani 1 1 d . . . . .
H11 H 0.591064 0.572459 1.089127 0.049 Uiso 1 1 calc R U . . .
C12 C 0.45883(12) 0.60218(6) 0.9488(2) 0.0371(3) Uani 1 1 d . . . . .
C13 C 0.34767(12) 0.59795(6) 0.9210(2) 0.0390(3) Uani 1 1 d . . . . .
H13 H 0.306528 0.617563 0.835960 0.047 Uiso 1 1 calc R U . . .
C14 C 0.29594(12) 0.56582(6) 1.0146(2) 0.0383(3) Uani 1 1 d . . . . .
H14 H 0.220141 0.564180 0.993300 0.046 Uiso 1 1 calc R U . . .
C15 C 0.51126(12) 0.63722(5) 0.8466(2) 0.0370(3) Uani 1 1 d . . . . .
C16 C 0.60449(12) 0.66128(6) 0.9203(2) 0.0385(3) Uani 1 1 d . . . . .
C17 C 0.64693(13) 0.69446(6) 0.8175(2) 0.0410(4) Uani 1 1 d . . . . .
H17 H 0.710275 0.710200 0.866682 0.049 Uiso 1 1 calc R U . . .
C18 C 0.59679(13) 0.70476(6) 0.6419(2) 0.0415(4) Uani 1 1 d . . . . .
H18 H 0.626096 0.727823 0.573537 0.050 Uiso 1 1 calc R U . . .
C19 C 0.50510(13) 0.68200(6) 0.5655(2) 0.0398(4) Uani 1 1 d . . . . .
C20 C 0.46565(12) 0.64811(5) 0.6695(2) 0.0389(4) Uani 1 1 d . . . . .
H20 H 0.404295 0.631511 0.616959 0.047 Uiso 1 1 calc R U . . .
C21 C 0.74552(16) 0.67180(7) 1.1706(3) 0.0580(5) Uani 1 1 d . . . . .
H21A H 0.800677 0.665540 1.093498 0.087 Uiso 1 1 calc R U . . .
H21B H 0.768661 0.659921 1.293562 0.087 Uiso 1 1 calc R U . . .
H21C H 0.734041 0.704885 1.176625 0.087 Uiso 1 1 calc R U . . .
C22 C 0.44625(14) 0.69394(6) 0.3792(2) 0.0447(4) Uani 1 1 d . . . . .
H22A H 0.460951 0.670329 0.290282 0.054 Uiso 1 1 calc R U . . .
H22B H 0.472696 0.723627 0.339331 0.054 Uiso 1 1 calc R U . . .
C23 C 0.32608(13) 0.69702(5) 0.3816(2) 0.0390(4) Uani 1 1 d . . . . .
C24 C 0.28479(14) 0.72499(6) 0.5048(2) 0.0447(4) Uani 1 1 d . . . . .
H24 H 0.331904 0.744066 0.583007 0.054 Uiso 1 1 calc R U . . .
C25 C 0.17625(14) 0.72595(6) 0.5173(2) 0.0440(4) Uani 1 1 d . . . . .
H25 H 0.150206 0.745442 0.603575 0.053 Uiso 1 1 calc R U . . .
C26 C 0.10551(13) 0.69845(5) 0.4039(2) 0.0386(3) Uani 1 1 d . . . . .
C27 C 0.14462(13) 0.67061(5) 0.2738(2) 0.0351(3) Uani 1 1 d . . . . .
C28 C 0.25446(13) 0.67043(5) 0.2664(2) 0.0360(3) Uani 1 1 d . . . . .
H28 H 0.281160 0.651401 0.179285 0.043 Uiso 1 1 calc R U . . .
C29 C -0.04465(16) 0.72610(7) 0.5349(3) 0.0502(4) Uani 1 1 d . . . . .
H29A H -0.030689 0.758223 0.508773 0.075 Uiso 1 1 calc R U . . .
H29B H -0.010037 0.718458 0.658118 0.075 Uiso 1 1 calc R U . . .
H29C H -0.121871 0.721208 0.526556 0.075 Uiso 1 1 calc R U . . .
C30 C 0.07242(12) 0.64137(5) 0.1463(2) 0.0339(3) Uani 1 1 d . . . . .
C31 C 0.00892(12) 0.60842(6) 0.2113(2) 0.0375(3) Uani 1 1 d . . . . .
H31 H 0.010197 0.605063 0.339058 0.045 Uiso 1 1 calc R U . . .
C32 C -0.05632(12) 0.58032(5) 0.0935(2) 0.0378(3) Uani 1 1 d . . . . .
H32 H -0.097057 0.557374 0.142801 0.045 Uiso 1 1 calc R U . . .
C33 C -0.06417(11) 0.58461(5) -0.0947(2) 0.0332(3) Uani 1 1 d . . . . .
C34 C 0.00241(12) 0.61711(5) -0.1606(2) 0.0363(3) Uani 1 1 d . . . . .
H34 H 0.001472 0.620326 -0.288388 0.044 Uiso 1 1 calc R U . . .
C35 C 0.06980(12) 0.64471(5) -0.0419(2) 0.0367(3) Uani 1 1 d . . . . .
H35 H 0.114772 0.666196 -0.089903 0.044 Uiso 1 1 calc R U . . .
C36 C -0.14482(11) 0.55723(5) -0.22504(19) 0.0330(3) Uani 1 1 d . . . . .
C37 C -0.20927(11) 0.52436(5) -0.1208(2) 0.0326(3) Uani 1 1 d . . . . .
H37A H -0.245358 0.542117 -0.033571 0.039 Uiso 1 1 calc R U . . .
H37B H -0.159679 0.502584 -0.049821 0.039 Uiso 1 1 calc R U . . .
O1 O 0.64865(9) 0.65012(4) 1.09518(17) 0.0487(3) Uani 1 1 d . . . . .
O2 O -0.00298(9) 0.69758(4) 0.40582(16) 0.0452(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.531(2) . ?
C1 C36 1.547(2) 3_566 ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C7 1.525(2) . ?
C2 C3 1.529(2) . ?
C2 H2 1.0000 . ?
C3 C4 1.541(2) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C9 1.527(2) . ?
C4 C37 1.5414(19) 3_566 ?
C4 C5 1.544(2) . ?
C5 C6 1.533(2) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.526(2) . ?
C6 C8 1.538(2) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C36 1.542(2) 3_566 ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.390(2) . ?
C9 C14 1.393(2) . ?
C10 C11 1.382(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(2) . ?
C12 C15 1.485(2) . ?
C13 C14 1.386(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.392(2) . ?
C15 C16 1.414(2) . ?
C16 O1 1.375(2) . ?
C16 C17 1.388(2) . ?
C17 C18 1.396(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(2) . ?
C19 C22 1.512(2) . ?
C20 H20 0.9500 . ?
C21 O1 1.420(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.525(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.382(2) . ?
C23 C28 1.390(2) . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(2) . ?
C25 H25 0.9500 . ?
C26 O2 1.374(2) . ?
C26 C27 1.404(2) . ?
C27 C28 1.398(2) . ?
C27 C30 1.487(2) . ?
C28 H28 0.9500 . ?
C29 O2 1.425(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.384(2) . ?
C30 C35 1.394(2) . ?
C31 C32 1.382(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(2) . ?
C33 C36 1.527(2) . ?
C34 C35 1.391(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.538(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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 C1 C36 110.66(13) . 3_566 ?
C2 C1 H1A 109.5 . . ?
C36 C1 H1A 109.5 3_566 . ?
C2 C1 H1AB 109.5 . . ?
C36 C1 H1AB 109.5 3_566 . ?
H1A C1 H1AB 108.1 . . ?
C7 C2 C3 109.77(14) . . ?
C7 C2 C1 108.92(13) . . ?
C3 C2 C1 109.75(12) . . ?
C7 C2 H2 109.5 . . ?
C3 C2 H2 109.5 . . ?
C1 C2 H2 109.5 . . ?
C2 C3 C4 110.62(12) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3AB 109.5 . . ?
C4 C3 H3AB 109.5 . . ?
H3A C3 H3AB 108.1 . . ?
C9 C4 C3 112.36(12) . . ?
C9 C4 C37 110.17(12) . 3_566 ?
C3 C4 C37 108.01(12) . 3_566 ?
C9 C4 C5 109.67(13) . . ?
C3 C4 C5 108.11(12) . . ?
C37 C4 C5 108.41(12) 3_566 . ?
C6 C5 C4 110.41(13) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5AB 109.6 . . ?
C4 C5 H5AB 109.6 . . ?
H5A C5 H5AB 108.1 . . ?
C7 C6 C5 109.38(13) . . ?
C7 C6 C8 109.96(14) . . ?
C5 C6 C8 109.45(13) . . ?
C7 C6 H6 109.3 . . ?
C5 C6 H6 109.3 . . ?
C8 C6 H6 109.3 . . ?
C2 C7 C6 109.72(13) . . ?
C2 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C2 C7 H7AB 109.7 . . ?
C6 C7 H7AB 109.7 . . ?
H7A C7 H7AB 108.2 . . ?
C6 C8 C36 110.12(12) . 3_566 ?
C6 C8 H8A 109.6 . . ?
C36 C8 H8A 109.6 3_566 . ?
C6 C8 H8AB 109.6 . . ?
C36 C8 H8AB 109.6 3_566 . ?
H8A C8 H8AB 108.2 . . ?
C10 C9 C14 116.74(14) . . ?
C10 C9 C4 122.64(14) . . ?
C14 C9 C4 120.59(13) . . ?
C11 C10 C9 121.91(15) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 121.52(14) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 116.67(14) . . ?
C11 C12 C15 123.33(14) . . ?
C13 C12 C15 119.96(14) . . ?
C14 C13 C12 121.58(14) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C9 121.50(14) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C20 C15 C16 117.40(14) . . ?
C20 C15 C12 118.91(14) . . ?
C16 C15 C12 123.67(14) . . ?
O1 C16 C17 123.14(14) . . ?
O1 C16 C15 116.73(14) . . ?
C17 C16 C15 120.14(15) . . ?
C16 C17 C18 120.18(14) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 121.27(15) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 117.45(15) . . ?
C18 C19 C22 122.39(15) . . ?
C20 C19 C22 120.12(14) . . ?
C19 C20 C15 123.52(14) . . ?
C19 C20 H20 118.2 . . ?
C15 C20 H20 118.2 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 C23 111.31(14) . . ?
C19 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C19 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 117.51(16) . . ?
C24 C23 C22 120.94(15) . . ?
C28 C23 C22 121.49(15) . . ?
C23 C24 C25 121.75(15) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 120.25(16) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
O2 C26 C25 124.09(15) . . ?
O2 C26 C27 116.54(14) . . ?
C25 C26 C27 119.34(16) . . ?
C28 C27 C26 118.62(14) . . ?
C28 C27 C30 119.72(14) . . ?
C26 C27 C30 121.65(14) . . ?
C23 C28 C27 122.49(15) . . ?
C23 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 117.72(14) . . ?
C31 C30 C27 120.89(14) . . ?
C35 C30 C27 121.33(14) . . ?
C32 C31 C30 121.19(14) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 122.01(14) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C34 116.77(14) . . ?
C32 C33 C36 122.17(13) . . ?
C34 C33 C36 120.99(13) . . ?
C35 C34 C33 121.09(14) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C30 121.09(14) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C33 C36 C37 111.34(12) . . ?
C33 C36 C8 111.71(12) . 3_566 ?
C37 C36 C8 108.08(12) . 3_566 ?
C33 C36 C1 109.07(12) . 3_566 ?
C37 C36 C1 107.99(12) . 3_566 ?
C8 C36 C1 108.55(12) 3_566 3_566 ?
C36 C37 C4 112.41(12) . 3_566 ?
C36 C37 H37A 109.1 . . ?
C4 C37 H37A 109.1 3_566 . ?
C36 C37 H37B 109.1 . . ?
C4 C37 H37B 109.1 3_566 . ?
H37A C37 H37B 107.9 . . ?
C16 O1 C21 118.40(14) . . ?
C26 O2 C29 117.51(13) . . ?

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
C36 C1 C2 C7 60.48(16) 3_566 . . . ?
C36 C1 C2 C3 -59.72(17) 3_566 . . . ?
C7 C2 C3 C4 -59.66(16) . . . . ?
C1 C2 C3 C4 60.02(17) . . . . ?
C2 C3 C4 C9 179.80(13) . . . . ?
C2 C3 C4 C37 -58.48(16) . . . 3_566 ?
C2 C3 C4 C5 58.63(16) . . . . ?
C9 C4 C5 C6 178.18(12) . . . . ?
C3 C4 C5 C6 -59.00(16) . . . . ?
C37 C4 C5 C6 57.85(16) 3_566 . . . ?
C4 C5 C6 C7 60.28(17) . . . . ?
C4 C5 C6 C8 -60.25(17) . . . . ?
C3 C2 C7 C6 59.64(16) . . . . ?
C1 C2 C7 C6 -60.54(17) . . . . ?
C5 C6 C7 C2 -59.90(17) . . . . ?
C8 C6 C7 C2 60.31(17) . . . . ?
C7 C6 C8 C36 -59.22(17) . . . 3_566 ?
C5 C6 C8 C36 60.95(17) . . . 3_566 ?
C3 C4 C9 C10 -10.2(2) . . . . ?
C37 C4 C9 C10 -130.67(16) 3_566 . . . ?
C5 C4 C9 C10 110.07(17) . . . . ?
C3 C4 C9 C14 171.71(14) . . . . ?
C37 C4 C9 C14 51.22(19) 3_566 . . . ?
C5 C4 C9 C14 -68.03(18) . . . . ?
C14 C9 C10 C11 2.7(2) . . . . ?
C4 C9 C10 C11 -175.45(15) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 C13 -1.8(2) . . . . ?
C10 C11 C12 C15 -179.43(16) . . . . ?
C11 C12 C13 C14 2.6(2) . . . . ?
C15 C12 C13 C14 -179.67(15) . . . . ?
C12 C13 C14 C9 -0.8(3) . . . . ?
C10 C9 C14 C13 -1.9(2) . . . . ?
C4 C9 C14 C13 176.33(14) . . . . ?
C11 C12 C15 C20 144.00(17) . . . . ?
C13 C12 C15 C20 -33.6(2) . . . . ?
C11 C12 C15 C16 -37.5(2) . . . . ?
C13 C12 C15 C16 144.93(17) . . . . ?
C20 C15 C16 O1 -179.94(15) . . . . ?
C12 C15 C16 O1 1.5(2) . . . . ?
C20 C15 C16 C17 0.3(2) . . . . ?
C12 C15 C16 C17 -178.21(15) . . . . ?
O1 C16 C17 C18 -178.69(16) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C17 C18 C19 C22 177.10(17) . . . . ?
C18 C19 C20 C15 2.2(3) . . . . ?
C22 C19 C20 C15 -175.69(16) . . . . ?
C16 C15 C20 C19 -2.0(3) . . . . ?
C12 C15 C20 C19 176.60(16) . . . . ?
C18 C19 C22 C23 -134.26(17) . . . . ?
C20 C19 C22 C23 43.5(2) . . . . ?
C19 C22 C23 C24 54.0(2) . . . . ?
C19 C22 C23 C28 -123.09(17) . . . . ?
C28 C23 C24 C25 1.5(2) . . . . ?
C22 C23 C24 C25 -175.63(15) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 O2 -179.35(15) . . . . ?
C24 C25 C26 C27 -1.5(2) . . . . ?
O2 C26 C27 C28 179.88(13) . . . . ?
C25 C26 C27 C28 1.9(2) . . . . ?
O2 C26 C27 C30 -0.6(2) . . . . ?
C25 C26 C27 C30 -178.59(14) . . . . ?
C24 C23 C28 C27 -1.1(2) . . . . ?
C22 C23 C28 C27 176.01(14) . . . . ?
C26 C27 C28 C23 -0.6(2) . . . . ?
C30 C27 C28 C23 179.91(14) . . . . ?
C28 C27 C30 C31 121.19(17) . . . . ?
C26 C27 C30 C31 -58.3(2) . . . . ?
C28 C27 C30 C35 -55.9(2) . . . . ?
C26 C27 C30 C35 124.61(17) . . . . ?
C35 C30 C31 C32 -1.1(2) . . . . ?
C27 C30 C31 C32 -178.31(14) . . . . ?
C30 C31 C32 C33 -2.1(2) . . . . ?
C31 C32 C33 C34 3.8(2) . . . . ?
C31 C32 C33 C36 -173.27(14) . . . . ?
C32 C33 C34 C35 -2.3(2) . . . . ?
C36 C33 C34 C35 174.75(14) . . . . ?
C33 C34 C35 C30 -0.8(2) . . . . ?
C31 C30 C35 C34 2.5(2) . . . . ?
C27 C30 C35 C34 179.71(14) . . . . ?
C32 C33 C36 C37 -2.3(2) . . . . ?
C34 C33 C36 C37 -179.26(13) . . . . ?
C32 C33 C36 C8 -123.27(16) . . . 3_566 ?
C34 C33 C36 C8 59.80(18) . . . 3_566 ?
C32 C33 C36 C1 116.74(16) . . . 3_566 ?
C34 C33 C36 C1 -60.19(18) . . . 3_566 ?
C33 C36 C37 C4 178.26(12) . . . 3_566 ?
C8 C36 C37 C4 -58.70(15) 3_566 . . 3_566 ?
C1 C36 C37 C4 58.55(16) 3_566 . . 3_566 ?
C17 C16 O1 C21 -3.5(2) . . . . ?
C15 C16 O1 C21 176.72(16) . . . . ?
C25 C26 O2 C29 -1.2(2) . . . . ?
C27 C26 O2 C29 -179.09(14) . . . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_1d
_database_code_depnum_ccdc_archive 'CCDC 2086411'
loop_
_audit_author_name
_audit_author_address
'Tadashi Hyodo'
;Tokushima Bunri University
Japan
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H80 Cl8 O4'
_chemical_formula_weight         1365.02

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   10.2380(6)
_cell_length_b                   11.9538(7)
_cell_length_c                   14.5269(9)
_cell_angle_alpha                100.417(3)
_cell_angle_beta                 103.463(3)
_cell_angle_gamma                93.348(3)
_cell_volume                     1691.08(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      78.44

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.442
_shelx_estimated_absorpt_T_min   0.576
_shelx_estimated_absorpt_T_max   0.725
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8968
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            23869
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.193
_diffrn_reflns_theta_max         79.625
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             6679
_reflns_number_gt                5622
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_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)+(0.0962P)²+5.8938P] 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_number_reflns         6679
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.2404
_refine_ls_wR_factor_gt          0.2327
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_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
C1 C 0.9633(4) 0.6843(3) 0.1269(3) 0.0232(7) Uani 1 1 d . . . . .
C2 C 1.0831(4) 0.6446(3) 0.0862(3) 0.0307(9) Uani 1 1 d . . . . .
H2A H 1.130485 0.591798 0.124446 0.037 Uiso 1 1 calc R U . . .
H2AB H 1.049064 0.602851 0.018509 0.037 Uiso 1 1 calc R U . . .
C3 C 1.1819(4) 0.7476(3) 0.0900(3) 0.0346(9) Uani 1 1 d . . . . .
H3 H 1.258962 0.720609 0.063626 0.042 Uiso 1 1 calc R U . . .
C4 C 1.2354(4) 0.8101(3) 0.1954(3) 0.0306(9) Uani 1 1 d . . . . .
H4A H 1.302969 0.874480 0.199112 0.037 Uiso 1 1 calc R U . . .
H4AB H 1.280463 0.756911 0.234393 0.037 Uiso 1 1 calc R U . . .
C5 C 1.1188(4) 0.8562(3) 0.2373(3) 0.0237(7) Uani 1 1 d . . . . .
C6 C 1.0454(4) 0.9353(3) 0.1738(3) 0.0272(8) Uani 1 1 d . . . . .
H6A H 0.969590 0.964045 0.199527 0.033 Uiso 1 1 calc R U . . .
H6AB H 1.108770 1.001867 0.175451 0.033 Uiso 1 1 calc R U . . .
C7 C 0.9914(4) 0.8696(3) 0.0694(3) 0.0307(9) Uani 1 1 d . . . . .
H7 H 0.943283 0.921411 0.029190 0.037 Uiso 1 1 calc R U . . .
C8 C 0.8930(4) 0.7658(3) 0.0659(3) 0.0272(8) Uani 1 1 d . . . . .
H8A H 0.815409 0.792318 0.090490 0.033 Uiso 1 1 calc R U . . .
H8AB H 0.858055 0.724571 -0.001864 0.033 Uiso 1 1 calc R U . . .
C9 C 1.1087(5) 0.8285(4) 0.0294(3) 0.0379(10) Uani 1 1 d . . . . .
H9A H 1.172488 0.894826 0.031138 0.046 Uiso 1 1 calc R U . . .
H9AB H 1.074668 0.787934 -0.038670 0.046 Uiso 1 1 calc R U . . .
C10 C 1.0174(4) 0.7532(3) 0.2318(3) 0.0234(7) Uani 1 1 d . . . . .
H10A H 0.940627 0.780952 0.256916 0.028 Uiso 1 1 calc R U . . .
H10B H 1.061962 0.702305 0.273353 0.028 Uiso 1 1 calc R U . . .
C11 C 0.8699(4) 0.5804(3) 0.1276(3) 0.0239(7) Uani 1 1 d . . . . .
C12 C 0.9101(4) 0.5077(3) 0.1916(3) 0.0326(9) Uani 1 1 d . . . . .
H12 H 0.997918 0.522858 0.233838 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8267(4) 0.4143(3) 0.1958(3) 0.0320(9) Uani 1 1 d . . . . .
H13 H 0.857668 0.367302 0.240942 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6974(4) 0.3888(3) 0.1341(3) 0.0256(8) Uani 1 1 d . . . . .
C15 C 0.6579(4) 0.4582(3) 0.0678(3) 0.0250(7) Uani 1 1 d . . . . .
H15 H 0.571686 0.440890 0.023481 0.030 Uiso 1 1 calc R U . . .
C16 C 0.7418(4) 0.5521(3) 0.0647(3) 0.0237(7) Uani 1 1 d . . . . .
H16 H 0.711309 0.598290 0.018848 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6071(4) 0.2890(3) 0.1391(3) 0.0249(8) Uani 1 1 d . . . . .
C18 C 0.6494(4) 0.1795(3) 0.1297(3) 0.0252(8) Uani 1 1 d . . . . .
H18 H 0.737623 0.170019 0.121211 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5671(4) 0.0836(3) 0.1323(3) 0.0252(8) Uani 1 1 d . . . . .
C20 C 0.4397(4) 0.1005(3) 0.1463(3) 0.0292(8) Uani 1 1 d . . . . .
H20 H 0.381552 0.036381 0.148031 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3947(4) 0.2082(3) 0.1580(3) 0.0295(8) Uani 1 1 d . . . . .
H21 H 0.307655 0.217581 0.168795 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4780(4) 0.3025(3) 0.1537(3) 0.0280(8) Uani 1 1 d . . . . .
C23 C 0.3296(5) 0.4342(4) 0.2036(3) 0.0372(10) Uani 1 1 d . . . . .
H23A H 0.247335 0.394345 0.157444 0.056 Uiso 1 1 calc R U . . .
H23B H 0.322086 0.516619 0.215900 0.056 Uiso 1 1 calc R U . . .
H23C H 0.341190 0.406648 0.264303 0.056 Uiso 1 1 calc R U . . .
C24 C 0.6131(5) -0.0346(3) 0.1145(3) 0.0307(9) Uani 1 1 d . . . . .
H24A H 0.552596 -0.079817 0.054231 0.037 Uiso 1 1 calc R U . . .
H24B H 0.705008 -0.027210 0.103873 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6159(4) -0.1006(3) 0.1942(3) 0.0243(7) Uani 1 1 d . . . . .
C26 C 0.6587(4) -0.0476(3) 0.2911(3) 0.0251(8) Uani 1 1 d . . . . .
H26 H 0.680748 0.032969 0.307203 0.030 Uiso 1 1 calc R U . . .
C27 C 0.6705(4) -0.1083(3) 0.3652(3) 0.0236(7) Uani 1 1 d . . . . .
C28 C 0.6395(4) -0.2281(3) 0.3401(3) 0.0257(8) Uani 1 1 d . . . . .
C29 C 0.5948(4) -0.2822(3) 0.2440(3) 0.0265(8) Uani 1 1 d . . . . .
H29 H 0.572262 -0.362778 0.227358 0.032 Uiso 1 1 calc R U . . .
C30 C 0.5831(4) -0.2187(3) 0.1724(3) 0.0252(8) Uani 1 1 d . . . . .
H30 H 0.551911 -0.256598 0.106661 0.030 Uiso 1 1 calc R U . . .
C31 C 0.6532(7) -0.4074(4) 0.3918(4) 0.0529(14) Uani 1 1 d . . . . .
H31A H 0.562425 -0.440398 0.354294 0.079 Uiso 1 1 calc R U . . .
H31B H 0.675947 -0.436874 0.451678 0.079 Uiso 1 1 calc R U . . .
H31C H 0.718753 -0.428356 0.353808 0.079 Uiso 1 1 calc R U . . .
C32 C 0.7218(4) -0.0462(3) 0.4668(3) 0.0242(7) Uani 1 1 d . . . . .
C33 C 0.8369(4) 0.0309(4) 0.4915(3) 0.0336(9) Uani 1 1 d . . . . .
H33 H 0.881851 0.042176 0.443048 0.040 Uiso 1 1 calc R U . . .
C34 C 0.8880(4) 0.0920(4) 0.5853(3) 0.0336(9) Uani 1 1 d . . . . .
H34 H 0.966855 0.144285 0.599510 0.040 Uiso 1 1 calc R U . . .
C35 C 0.8262(4) 0.0784(3) 0.6588(3) 0.0239(7) Uani 1 1 d . . . . .
C36 C 0.7098(4) 0.0013(3) 0.6332(3) 0.0318(9) Uani 1 1 d . . . . .
H36 H 0.664231 -0.009755 0.681368 0.038 Uiso 1 1 calc R U . . .
C37 C 0.6592(4) -0.0593(3) 0.5400(3) 0.0323(9) Uani 1 1 d . . . . .
H37 H 0.579847 -0.111045 0.525549 0.039 Uiso 1 1 calc R U . . .
O1 O 0.4425(3) 0.4124(2) 0.1649(2) 0.0334(6) Uani 1 1 d . . . . .
O2 O 0.6569(3) -0.2852(2) 0.4149(2) 0.0352(7) Uani 1 1 d . . . . .
C1A C 0.3548(5) -0.2868(4) 0.4798(3) 0.0443(11) Uani 1 1 d . . . . .
H1AA H 0.432169 -0.280328 0.450263 0.053 Uiso 1 1 calc R U . . .
H1AB H 0.304362 -0.219576 0.471929 0.053 Uiso 1 1 calc R U . . .
Cl1A Cl 0.24836(14) -0.41188(10) 0.41811(8) 0.0493(3) Uani 1 1 d . . . . .
Cl2A Cl 0.41592(16) -0.28442(12) 0.60244(9) 0.0605(4) Uani 1 1 d . . . . .
C1B C 0.9179(9) -0.2253(6) 0.6098(5) 0.078(2) Uani 1 1 d . . . . .
H1BA H 0.966696 -0.147457 0.628401 0.093 Uiso 1 1 calc R U . . .
H1BB H 0.830198 -0.221601 0.564581 0.093 Uiso 1 1 calc R U . . .
Cl1B Cl 1.0109(2) -0.31620(16) 0.55010(13) 0.0786(5) Uani 1 1 d . . . . .
Cl2B Cl 0.8884(3) -0.26387(18) 0.7089(2) 0.1168(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.525(5) . ?
C1 C8 1.533(5) . ?
C1 C2 1.545(5) . ?
C1 C10 1.551(5) . ?
C2 C3 1.531(5) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.533(5) . ?
C3 C9 1.536(7) . ?
C3 H3 1.0000 . ?
C4 C5 1.546(5) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C35 1.528(5) 2_766 ?
C5 C10 1.541(5) . ?
C5 C6 1.544(5) . ?
C6 C7 1.533(5) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C9 1.521(6) . ?
C7 C8 1.538(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.394(5) . ?
C11 C16 1.395(5) . ?
C12 C13 1.385(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C14 C17 1.489(5) . ?
C15 C16 1.387(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.396(5) . ?
C17 C22 1.400(6) . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(6) . ?
C19 C24 1.512(5) . ?
C20 C21 1.388(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(6) . ?
C21 H21 0.9500 . ?
C22 O1 1.375(4) . ?
C23 O1 1.416(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.510(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.390(5) . ?
C25 C30 1.393(5) . ?
C26 C27 1.390(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(5) . ?
C27 C32 1.484(5) . ?
C28 O2 1.367(5) . ?
C28 C29 1.385(5) . ?
C29 C30 1.383(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O2 1.435(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.387(5) . ?
C32 C37 1.391(5) . ?
C33 C34 1.388(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(5) . ?
C36 C37 1.378(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C1A Cl2A 1.739(5) . ?
C1A Cl1A 1.760(5) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1B Cl2B 1.673(7) . ?
C1B Cl1B 1.733(7) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?

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
C11 C1 C8 113.3(3) . . ?
C11 C1 C2 109.7(3) . . ?
C8 C1 C2 107.9(3) . . ?
C11 C1 C10 109.1(3) . . ?
C8 C1 C10 107.4(3) . . ?
C2 C1 C10 109.4(3) . . ?
C3 C2 C1 110.4(3) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2AB 109.6 . . ?
C1 C2 H2AB 109.6 . . ?
H2A C2 H2AB 108.1 . . ?
C2 C3 C4 108.9(3) . . ?
C2 C3 C9 109.5(4) . . ?
C4 C3 C9 110.0(3) . . ?
C2 C3 H3 109.5 . . ?
C4 C3 H3 109.5 . . ?
C9 C3 H3 109.5 . . ?
C3 C4 C5 110.7(3) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4AB 109.5 . . ?
C5 C4 H4AB 109.5 . . ?
H4A C4 H4AB 108.1 . . ?
C35 C5 C10 111.3(3) 2_766 . ?
C35 C5 C6 110.2(3) 2_766 . ?
C10 C5 C6 108.0(3) . . ?
C35 C5 C4 110.2(3) 2_766 . ?
C10 C5 C4 107.8(3) . . ?
C6 C5 C4 109.2(3) . . ?
C7 C6 C5 110.0(3) . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6AB 109.7 . . ?
C5 C6 H6AB 109.7 . . ?
H6A C6 H6AB 108.2 . . ?
C9 C7 C6 109.4(3) . . ?
C9 C7 C8 109.2(3) . . ?
C6 C7 C8 110.2(3) . . ?
C9 C7 H7 109.3 . . ?
C6 C7 H7 109.3 . . ?
C8 C7 H7 109.3 . . ?
C1 C8 C7 110.9(3) . . ?
C1 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C1 C8 H8AB 109.5 . . ?
C7 C8 H8AB 109.5 . . ?
H8A C8 H8AB 108.0 . . ?
C7 C9 C3 109.6(3) . . ?
C7 C9 H9A 109.8 . . ?
C3 C9 H9A 109.8 . . ?
C7 C9 H9AB 109.8 . . ?
C3 C9 H9AB 109.8 . . ?
H9A C9 H9AB 108.2 . . ?
C5 C10 C1 111.9(3) . . ?
C5 C10 H10A 109.2 . . ?
C1 C10 H10A 109.2 . . ?
C5 C10 H10B 109.2 . . ?
C1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C16 116.5(3) . . ?
C12 C11 C1 120.9(3) . . ?
C16 C11 C1 122.6(3) . . ?
C13 C12 C11 122.5(4) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 117.8(3) . . ?
C15 C14 C17 121.8(3) . . ?
C13 C14 C17 120.4(3) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 121.5(4) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C18 C17 C22 118.3(3) . . ?
C18 C17 C14 120.7(3) . . ?
C22 C17 C14 121.0(3) . . ?
C19 C18 C17 122.5(4) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 117.4(3) . . ?
C20 C19 C24 121.7(3) . . ?
C18 C19 C24 120.7(4) . . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
O1 C22 C21 123.7(4) . . ?
O1 C22 C17 116.0(3) . . ?
C21 C22 C17 120.2(3) . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C19 115.6(3) . . ?
C25 C24 H24A 108.4 . . ?
C19 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C19 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 C30 117.7(3) . . ?
C26 C25 C24 121.7(3) . . ?
C30 C25 C24 120.5(3) . . ?
C25 C26 C27 122.4(3) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C28 118.2(3) . . ?
C26 C27 C32 119.2(3) . . ?
C28 C27 C32 122.5(3) . . ?
O2 C28 C29 123.3(3) . . ?
O2 C28 C27 116.4(3) . . ?
C29 C28 C27 120.3(3) . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 121.6(3) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 117.1(3) . . ?
C33 C32 C27 119.4(3) . . ?
C37 C32 C27 123.5(3) . . ?
C32 C33 C34 121.6(4) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 121.5(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 116.6(3) . . ?
C34 C35 C5 122.5(3) . 2_766 ?
C36 C35 C5 120.9(3) . 2_766 ?
C37 C36 C35 121.8(4) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C32 121.5(4) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
C22 O1 C23 117.5(3) . . ?
C28 O2 C31 117.6(3) . . ?
Cl2A C1A Cl1A 113.0(3) . . ?
Cl2A C1A H1AA 109.0 . . ?
Cl1A C1A H1AA 109.0 . . ?
Cl2A C1A H1AB 109.0 . . ?
Cl1A C1A H1AB 109.0 . . ?
H1AA C1A H1AB 107.8 . . ?
Cl2B C1B Cl1B 114.4(4) . . ?
Cl2B C1B H1BA 108.7 . . ?
Cl1B C1B H1BA 108.7 . . ?
Cl2B C1B H1BB 108.7 . . ?
Cl1B C1B H1BB 108.7 . . ?
H1BA C1B H1BB 107.6 . . ?

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
C11 C1 C2 C3 -177.0(3) . . . . ?
C8 C1 C2 C3 59.2(4) . . . . ?
C10 C1 C2 C3 -57.3(4) . . . . ?
C1 C2 C3 C4 60.2(5) . . . . ?
C1 C2 C3 C9 -60.1(4) . . . . ?
C2 C3 C4 C5 -62.1(4) . . . . ?
C9 C3 C4 C5 57.8(4) . . . . ?
C3 C4 C5 C35 -178.2(3) . . . 2_766 ?
C3 C4 C5 C10 60.1(4) . . . . ?
C3 C4 C5 C6 -57.0(4) . . . . ?
C35 C5 C6 C7 179.6(3) 2_766 . . . ?
C10 C5 C6 C7 -58.7(4) . . . . ?
C4 C5 C6 C7 58.3(4) . . . . ?
C5 C6 C7 C9 -60.8(4) . . . . ?
C5 C6 C7 C8 59.2(4) . . . . ?
C11 C1 C8 C7 179.0(3) . . . . ?
C2 C1 C8 C7 -59.3(4) . . . . ?
C10 C1 C8 C7 58.5(4) . . . . ?
C9 C7 C8 C1 60.4(4) . . . . ?
C6 C7 C8 C1 -59.7(4) . . . . ?
C6 C7 C9 C3 61.0(4) . . . . ?
C8 C7 C9 C3 -59.6(4) . . . . ?
C2 C3 C9 C7 60.0(4) . . . . ?
C4 C3 C9 C7 -59.6(4) . . . . ?
C35 C5 C10 C1 -178.7(3) 2_766 . . . ?
C6 C5 C10 C1 60.3(4) . . . . ?
C4 C5 C10 C1 -57.6(4) . . . . ?
C11 C1 C10 C5 176.9(3) . . . . ?
C8 C1 C10 C5 -60.0(4) . . . . ?
C2 C1 C10 C5 56.9(4) . . . . ?
C8 C1 C11 C12 -169.3(3) . . . . ?
C2 C1 C11 C12 70.1(4) . . . . ?
C10 C1 C11 C12 -49.7(5) . . . . ?
C8 C1 C11 C16 11.4(5) . . . . ?
C2 C1 C11 C16 -109.2(4) . . . . ?
C10 C1 C11 C16 130.9(4) . . . . ?
C16 C11 C12 C13 -2.2(6) . . . . ?
C1 C11 C12 C13 178.4(4) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
C12 C13 C14 C15 1.6(6) . . . . ?
C12 C13 C14 C17 -179.4(4) . . . . ?
C13 C14 C15 C16 -2.2(5) . . . . ?
C17 C14 C15 C16 178.8(3) . . . . ?
C14 C15 C16 C11 0.6(5) . . . . ?
C12 C11 C16 C15 1.6(5) . . . . ?
C1 C11 C16 C15 -179.0(3) . . . . ?
C15 C14 C17 C18 123.5(4) . . . . ?
C13 C14 C17 C18 -55.4(5) . . . . ?
C15 C14 C17 C22 -56.7(5) . . . . ?
C13 C14 C17 C22 124.4(4) . . . . ?
C22 C17 C18 C19 1.4(6) . . . . ?
C14 C17 C18 C19 -178.8(3) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C17 C18 C19 C24 175.5(3) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C24 C19 C20 C21 -176.8(4) . . . . ?
C19 C20 C21 C22 1.3(6) . . . . ?
C20 C21 C22 O1 -179.7(4) . . . . ?
C20 C21 C22 C17 -0.9(6) . . . . ?
C18 C17 C22 O1 178.5(3) . . . . ?
C14 C17 C22 O1 -1.3(5) . . . . ?
C18 C17 C22 C21 -0.4(5) . . . . ?
C14 C17 C22 C21 179.8(3) . . . . ?
C20 C19 C24 C25 -60.4(5) . . . . ?
C18 C19 C24 C25 123.2(4) . . . . ?
C19 C24 C25 C26 -39.3(5) . . . . ?
C19 C24 C25 C30 144.7(4) . . . . ?
C30 C25 C26 C27 0.5(6) . . . . ?
C24 C25 C26 C27 -175.6(4) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C25 C26 C27 C32 177.7(3) . . . . ?
C26 C27 C28 O2 177.7(3) . . . . ?
C32 C27 C28 O2 1.1(6) . . . . ?
C26 C27 C28 C29 -1.9(6) . . . . ?
C32 C27 C28 C29 -178.5(4) . . . . ?
O2 C28 C29 C30 -178.3(4) . . . . ?
C27 C28 C29 C30 1.2(6) . . . . ?
C28 C29 C30 C25 0.3(6) . . . . ?
C26 C25 C30 C29 -1.2(6) . . . . ?
C24 C25 C30 C29 175.0(4) . . . . ?
C26 C27 C32 C33 -47.1(5) . . . . ?
C28 C27 C32 C33 129.5(4) . . . . ?
C26 C27 C32 C37 131.7(4) . . . . ?
C28 C27 C32 C37 -51.7(6) . . . . ?
C37 C32 C33 C34 0.4(6) . . . . ?
C27 C32 C33 C34 179.2(4) . . . . ?
C32 C33 C34 C35 0.2(7) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C33 C34 C35 C5 179.5(4) . . . 2_766 ?
C34 C35 C36 C37 0.7(6) . . . . ?
C5 C35 C36 C37 -179.5(4) 2_766 . . . ?
C35 C36 C37 C32 -0.1(7) . . . . ?
C33 C32 C37 C36 -0.4(6) . . . . ?
C27 C32 C37 C36 -179.2(4) . . . . ?
C21 C22 O1 C23 14.5(5) . . . . ?
C17 C22 O1 C23 -164.4(3) . . . . ?
C29 C28 O2 C31 12.1(6) . . . . ?
C27 C28 O2 C31 -167.5(4) . . . . ?

_refine_diff_density_max         0.921
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.089



