# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 2141342'
loop_
_audit_author_name
_audit_author_address
'Yasuhide Inokuma'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-01-11 deposited with the CCDC.	2022-02-09 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         'C35 H50 O10'
_chemical_formula_sum            'C35 H50 O10'
_chemical_formula_weight         630.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   24.7386(8)
_cell_length_b                   20.8849(4)
_cell_length_c                   27.7039(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.539(4)
_cell_angle_gamma                90
_cell_volume                     13489.3(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    39613
_cell_measurement_theta_min      1.9270
_cell_measurement_theta_max      27.9980

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not mesured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             5440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_T_min  0.39187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            187293
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.840
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             27905
_reflns_number_gt                18985
_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       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0526P)²+9.9539P] 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         27905
_refine_ls_number_parameters     1661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
O2 O 0.94980(6) 0.40349(7) 0.56110(5) 0.0307(3) Uani 1 1 d . . . . .
O1 O 0.93258(7) 0.28598(7) 0.68593(6) 0.0333(4) Uani 1 1 d . . . . .
O23 O 0.21044(7) 0.31462(7) 0.40613(6) 0.0334(4) Uani 1 1 d . . . . .
O9 O 0.79530(6) 0.08542(7) 0.60631(6) 0.0319(3) Uani 1 1 d . . . . .
O3 O 0.83754(7) 0.31338(7) 0.53827(6) 0.0351(4) Uani 1 1 d . . . . .
O12 O 0.28125(7) 0.10412(8) 0.27597(6) 0.0351(4) Uani 1 1 d . . . . .
O13 O 0.37768(7) 0.20672(7) 0.30889(6) 0.0358(4) Uani 1 1 d . . . . .
O29 O 0.20157(7) 0.19811(7) 0.62814(6) 0.0357(4) Uani 1 1 d . . . . .
O36 O 0.41795(7) 0.38613(8) 0.73183(6) 0.0377(4) Uani 1 1 d . . . . .
O32 O 0.51930(7) 0.18137(7) 0.70920(6) 0.0371(4) Uani 1 1 d . . . . .
O18 O 0.54387(7) 0.41585(8) 0.32730(6) 0.0381(4) Uani 1 1 d . . . . .
O21 O 0.21610(7) 0.08443(8) 0.47905(6) 0.0364(4) Uani 1 1 d . . . . .
O30 O 0.09755(7) 0.08914(7) 0.49138(6) 0.0379(4) Uani 1 1 d . . . . .
O8 O 0.66787(7) 0.07970(8) 0.50434(6) 0.0390(4) Uani 1 1 d . . . . .
O27 O 0.37339(7) 0.20855(7) 0.73352(6) 0.0357(4) Uani 1 1 d . . . . .
O34 O 0.34163(7) 0.19017(7) 0.59825(6) 0.0371(4) Uani 1 1 d . . . . .
O22 O 0.28804(7) 0.19928(7) 0.46043(6) 0.0394(4) Uani 1 1 d . . . . .
O10 O 0.93053(7) 0.15177(8) 0.53926(6) 0.0402(4) Uani 1 1 d . . . . .
O16 O 0.72813(7) 0.21472(7) 0.33987(6) 0.0376(4) Uani 1 1 d . . . . .
O31 O 0.62821(7) 0.06210(7) 0.84022(6) 0.0386(4) Uani 1 1 d . . . . .
O19 O 0.42008(7) 0.43072(8) 0.22971(6) 0.0401(4) Uani 1 1 d . . . . .
O26 O 0.19473(7) 0.33396(7) 0.69770(6) 0.0397(4) Uani 1 1 d . . . . .
O24 O 0.22111(8) 0.43380(8) 0.49377(6) 0.0419(4) Uani 1 1 d . . . . .
O14 O 0.51171(7) 0.18762(8) 0.32348(6) 0.0403(4) Uani 1 1 d . . . . .
O39 O 0.44354(7) 0.17552(7) 0.87598(6) 0.0404(4) Uani 1 1 d . . . . .
O11 O 0.27835(8) 0.22510(8) 0.14335(6) 0.0409(4) Uani 1 1 d . . . . .
O6 O 0.48810(7) 0.29990(8) 0.50393(7) 0.0405(4) Uani 1 1 d . . . . .
O40 O 0.51025(7) 0.05366(8) 0.85694(7) 0.0422(4) Uani 1 1 d . . . . .
O4 O 0.70712(7) 0.38341(9) 0.51953(6) 0.0422(4) Uani 1 1 d . . . . .
O20 O 0.27892(7) 0.35987(8) 0.28912(7) 0.0432(4) Uani 1 1 d . . . . .
O38 O 0.51812(7) 0.28719(8) 0.93112(6) 0.0401(4) Uani 1 1 d . . . . .
O17 O 0.57407(8) 0.30335(8) 0.20105(6) 0.0429(4) Uani 1 1 d . . . . .
O33 O 0.49756(7) 0.06975(9) 0.61965(6) 0.0448(4) Uani 1 1 d . . . . .
O5 O 0.59324(7) 0.32127(8) 0.45025(6) 0.0417(4) Uani 1 1 d . . . . .
O7 O 0.63969(8) 0.19425(8) 0.63159(6) 0.0449(4) Uani 1 1 d . . . . .
O37 O 0.50639(8) 0.41052(8) 0.84539(7) 0.0461(4) Uani 1 1 d . . . . .
O25 O 0.29926(7) 0.40834(9) 0.60314(6) 0.0475(5) Uani 1 1 d . . . . .
O35 O 0.52151(8) 0.31387(9) 0.63558(7) 0.0490(5) Uani 1 1 d . . . . .
O28 O 0.21894(8) 0.09349(10) 0.72045(7) 0.0542(5) Uani 1 1 d . . . . .
O15 O 0.58800(8) 0.07103(9) 0.33803(9) 0.0671(6) Uani 1 1 d . . . . .
C3 C 0.93742(9) 0.39372(9) 0.59922(7) 0.0217(4) Uani 1 1 d . . . . .
C2 C 0.97959(9) 0.35995(9) 0.64634(8) 0.0233(4) Uani 1 1 d . . . . .
C38 C 0.29214(9) 0.11978(9) 0.23823(8) 0.0247(4) Uani 1 1 d . . . . .
C24 C 0.90807(9) 0.19123(9) 0.61054(8) 0.0239(4) Uani 1 1 d . . . . .
H1 H 0.920297 0.167237 0.643244 0.029 Uiso 1 1 calc R U . . .
H2 H 0.870178 0.210587 0.606114 0.029 Uiso 1 1 calc R U . . .
C18 C 0.67294(9) 0.11577(10) 0.53933(8) 0.0260(5) Uani 1 1 d . . . . .
C21 C 0.80722(9) 0.10734(9) 0.57074(8) 0.0241(4) Uani 1 1 d . . . . .
C83 C 0.23442(9) 0.34411(10) 0.68267(8) 0.0254(5) Uani 1 1 d . . . . .
C1 C 0.95209(8) 0.29492(9) 0.65192(8) 0.0230(4) Uani 1 1 d . . . . .
C23 C 0.90234(9) 0.14533(9) 0.56697(8) 0.0242(4) Uani 1 1 d . . . . .
C87 C 0.31490(9) 0.13261(10) 0.75891(8) 0.0258(5) Uani 1 1 d . . . . .
C91 C 0.18081(9) 0.14796(10) 0.60885(8) 0.0269(5) Uani 1 1 d . . . . .
C56 C 0.40434(9) 0.40341(10) 0.26108(8) 0.0271(5) Uani 1 1 d . . . . .
C37 C 0.24546(9) 0.14626(10) 0.19046(8) 0.0272(5) Uani 1 1 d . . . . .
C57 C 0.34903(9) 0.42294(10) 0.26986(8) 0.0276(5) Uani 1 1 d . . . . .
C41 C 0.40677(9) 0.15878(10) 0.32135(8) 0.0269(5) Uani 1 1 d . . . . .
C22 C 0.86156(9) 0.08768(9) 0.56004(8) 0.0247(4) Uani 1 1 d . . . . .
C106 C 0.60420(9) 0.10973(10) 0.81854(8) 0.0257(4) Uani 1 1 d . . . . .
C71 C 0.19945(9) 0.12352(10) 0.44517(8) 0.0274(5) Uani 1 1 d . . . . .
C82 C 0.23349(9) 0.40362(9) 0.64955(8) 0.0263(5) Uani 1 1 d . . . . .
C42 C 0.45461(9) 0.15429(10) 0.37351(8) 0.0281(5) Uani 1 1 d . . . . .
C25 C 0.95114(9) 0.24417(9) 0.61327(8) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.989886 0.225120 0.622084 0.029 Uiso 1 1 calc R U . . .
H4 H 0.941735 0.264301 0.579091 0.029 Uiso 1 1 calc R U . . .
C6 C 0.81584(9) 0.36446(10) 0.52175(8) 0.0263(5) Uani 1 1 d . . . . .
C53 C 0.53542(9) 0.38397(10) 0.28919(8) 0.0259(5) Uani 1 1 d . . . . .
C81 C 0.25516(9) 0.38645(10) 0.60544(8) 0.0281(5) Uani 1 1 d . . . . .
C73 C 0.26379(9) 0.18706(10) 0.41569(8) 0.0277(5) Uani 1 1 d . . . . .
C4 C 0.88085(9) 0.41505(10) 0.60289(8) 0.0276(5) Uani 1 1 d . . . . .
H5 H 0.886593 0.455320 0.622830 0.033 Uiso 1 1 calc R U . . .
H6 H 0.866873 0.382209 0.621637 0.033 Uiso 1 1 calc R U . . .
C86 C 0.32900(9) 0.19879(10) 0.74153(8) 0.0255(5) Uani 1 1 d . . . . .
C111 C 0.45314(10) 0.08572(10) 0.62510(8) 0.0292(5) Uani 1 1 d . . . . .
C78 C 0.24745(9) 0.38621(10) 0.49205(8) 0.0282(5) Uani 1 1 d . . . . .
C84 C 0.28703(9) 0.30222(10) 0.69742(8) 0.0270(5) Uani 1 1 d . . . . .
H7 H 0.321460 0.328844 0.713602 0.032 Uiso 1 1 calc R U . . .
H8 H 0.290903 0.282555 0.666227 0.032 Uiso 1 1 calc R U . . .
C72 C 0.22458(10) 0.12819(10) 0.40156(8) 0.0290(5) Uani 1 1 d . . . . .
C58 C 0.30753(9) 0.36618(10) 0.26179(8) 0.0282(5) Uani 1 1 d . . . . .
C76 C 0.26115(10) 0.32701(10) 0.41964(8) 0.0266(5) Uani 1 1 d . . . . .
C118 C 0.46250(9) 0.36527(10) 0.72937(8) 0.0286(5) Uani 1 1 d . . . . .
C93 C 0.12062(9) 0.13486(10) 0.51692(8) 0.0272(5) Uani 1 1 d . . . . .
C48 C 0.68267(9) 0.18778(10) 0.31987(8) 0.0272(5) Uani 1 1 d . . . . .
C20 C 0.76729(9) 0.15538(10) 0.53488(8) 0.0293(5) Uani 1 1 d . . . . .
H9 H 0.788604 0.195475 0.534783 0.035 Uiso 1 1 calc R U . . .
H10 H 0.754118 0.137966 0.499619 0.035 Uiso 1 1 calc R U . . .
C113 C 0.38716(9) 0.17806(10) 0.59335(8) 0.0280(5) Uani 1 1 d . . . . .
C19 C 0.71553(9) 0.17023(10) 0.55075(8) 0.0288(5) Uani 1 1 d . . . . .
H11 H 0.728613 0.179478 0.587929 0.035 Uiso 1 1 calc R U . . .
H12 H 0.696279 0.209069 0.532463 0.035 Uiso 1 1 calc R U . . .
C108 C 0.53883(10) 0.13080(10) 0.72897(8) 0.0289(5) Uani 1 1 d . . . . .
C7 C 0.76812(10) 0.36905(10) 0.46945(8) 0.0291(5) Uani 1 1 d . . . . .
C36 C 0.26419(9) 0.21381(10) 0.18019(8) 0.0264(5) Uani 1 1 d . . . . .
C8 C 0.71305(10) 0.39054(10) 0.47835(8) 0.0308(5) Uani 1 1 d . . . . .
C88 C 0.26382(10) 0.10622(10) 0.71455(8) 0.0301(5) Uani 1 1 d . . . . .
C26 C 1.03695(9) 0.34960(10) 0.63815(9) 0.0323(5) Uani 1 1 d . . . . .
H81 H 1.061905 0.323388 0.666088 0.048 Uiso 1 1 calc R U . . .
H82 H 1.055230 0.391107 0.637653 0.048 Uiso 1 1 calc R U . . .
H83 H 1.030554 0.327652 0.605437 0.048 Uiso 1 1 calc R U . . .
C49 C 0.63365(9) 0.21990(10) 0.27983(8) 0.0278(5) Uani 1 1 d . . . . .
H13 H 0.597097 0.201606 0.280773 0.033 Uiso 1 1 calc R U . . .
H14 H 0.636311 0.210965 0.245602 0.033 Uiso 1 1 calc R U . . .
C51 C 0.59120(9) 0.32656(10) 0.24324(8) 0.0286(5) Uani 1 1 d . . . . .
C103 C 0.36630(10) 0.08762(10) 0.76932(8) 0.0309(5) Uani 1 1 d . . . . .
H84 H 0.376393 0.083142 0.738155 0.046 Uiso 1 1 calc R U . . .
H85 H 0.356431 0.045545 0.779642 0.046 Uiso 1 1 calc R U . . .
H86 H 0.399032 0.105338 0.796819 0.046 Uiso 1 1 calc R U . . .
C11 C 0.58749(9) 0.37468(11) 0.46515(9) 0.0329(5) Uani 1 1 d . . . . .
C27 C 0.98747(10) 0.40123(10) 0.69407(8) 0.0305(5) Uani 1 1 d . . . . .
H87 H 1.013903 0.379779 0.724210 0.046 Uiso 1 1 calc R U . . .
H88 H 0.950281 0.407267 0.698818 0.046 Uiso 1 1 calc R U . . .
H89 H 1.003246 0.443006 0.689650 0.046 Uiso 1 1 calc R U . . .
C77 C 0.28463(9) 0.38181(10) 0.45756(8) 0.0289(5) Uani 1 1 d . . . . .
C40 C 0.39717(10) 0.10162(11) 0.28674(8) 0.0314(5) Uani 1 1 d . . . . .
H15 H 0.385776 0.064785 0.303681 0.038 Uiso 1 1 calc R U . . .
H16 H 0.433691 0.090437 0.281478 0.038 Uiso 1 1 calc R U . . .
C39 C 0.35155(9) 0.11255(11) 0.23508(8) 0.0303(5) Uani 1 1 d . . . . .
H17 H 0.361211 0.151647 0.219471 0.036 Uiso 1 1 calc R U . . .
H18 H 0.351703 0.076017 0.212357 0.036 Uiso 1 1 calc R U . . .
C5 C 0.83574(9) 0.42587(10) 0.55094(8) 0.0303(5) Uani 1 1 d . . . . .
H19 H 0.802355 0.447762 0.555633 0.036 Uiso 1 1 calc R U . . .
H20 H 0.851648 0.454406 0.530491 0.036 Uiso 1 1 calc R U . . .
C130 C 0.57772(10) 0.15806(10) 0.84382(8) 0.0286(5) Uani 1 1 d . . . . .
H21 H 0.538301 0.167193 0.820681 0.034 Uiso 1 1 calc R U . . .
H22 H 0.599919 0.198354 0.848118 0.034 Uiso 1 1 calc R U . . .
C126 C 0.46445(10) 0.15978(11) 0.92050(8) 0.0309(5) Uani 1 1 d . . . . .
C16 C 0.61975(9) 0.17403(11) 0.58860(8) 0.0297(5) Uani 1 1 d . . . . .
C85 C 0.28382(9) 0.24963(10) 0.73445(8) 0.0268(5) Uani 1 1 d . . . . .
H23 H 0.288165 0.269102 0.768121 0.032 Uiso 1 1 calc R U . . .
H24 H 0.245482 0.229347 0.721540 0.032 Uiso 1 1 calc R U . . .
C59 C 0.30225(10) 0.32113(10) 0.21808(8) 0.0311(5) Uani 1 1 d . . . . .
H25 H 0.340802 0.305265 0.220561 0.037 Uiso 1 1 calc R U . . .
H26 H 0.286267 0.344499 0.185272 0.037 Uiso 1 1 calc R U . . .
C112 C 0.40226(9) 0.11015(10) 0.57980(8) 0.0294(5) Uani 1 1 d . . . . .
C17 C 0.63518(9) 0.10772(10) 0.57338(8) 0.0295(5) Uani 1 1 d . . . . .
C95 C 0.15364(10) 0.17161(11) 0.44421(8) 0.0301(5) Uani 1 1 d . . . . .
H27 H 0.116061 0.155199 0.421861 0.036 Uiso 1 1 calc R U . . .
H28 H 0.161407 0.212003 0.429001 0.036 Uiso 1 1 calc R U . . .
C116 C 0.48236(10) 0.32347(10) 0.65135(8) 0.0291(5) Uani 1 1 d . . . . .
C107 C 0.60191(10) 0.12571(11) 0.76370(8) 0.0303(5) Uani 1 1 d . . . . .
C60 C 0.26367(9) 0.26446(10) 0.21848(8) 0.0278(5) Uani 1 1 d . . . . .
H29 H 0.276344 0.245283 0.253157 0.033 Uiso 1 1 calc R U . . .
H30 H 0.223887 0.279981 0.211007 0.033 Uiso 1 1 calc R U . . .
C92 C 0.11903(9) 0.14453(11) 0.57161(8) 0.0300(5) Uani 1 1 d . . . . .
C35 C 0.84587(10) 0.06179(10) 0.50517(8) 0.0317(5) Uani 1 1 d . . . . .
H90 H 0.815506 0.029607 0.499238 0.048 Uiso 1 1 calc R U . . .
H91 H 0.879774 0.042206 0.500500 0.048 Uiso 1 1 calc R U . . .
H92 H 0.832298 0.097055 0.480762 0.048 Uiso 1 1 calc R U . . .
C13 C 0.53681(9) 0.32041(10) 0.51740(9) 0.0308(5) Uani 1 1 d . . . . .
C115 C 0.43010(9) 0.28126(10) 0.63706(8) 0.0278(5) Uani 1 1 d . . . . .
H31 H 0.395538 0.307635 0.620777 0.033 Uiso 1 1 calc R U . . .
H32 H 0.426457 0.262059 0.668503 0.033 Uiso 1 1 calc R U . . .
C52 C 0.57193(9) 0.39326(10) 0.25435(8) 0.0287(5) Uani 1 1 d . . . . .
C128 C 0.52670(10) 0.09176(11) 0.89173(8) 0.0311(5) Uani 1 1 d . . . . .
C54 C 0.48974(9) 0.33293(10) 0.27554(9) 0.0303(5) Uani 1 1 d . . . . .
H33 H 0.506635 0.291899 0.291440 0.036 Uiso 1 1 calc R U . . .
H34 H 0.475261 0.326908 0.237928 0.036 Uiso 1 1 calc R U . . .
C117 C 0.48338(9) 0.38221(10) 0.68484(9) 0.0307(5) Uani 1 1 d . . . . .
C114 C 0.43303(9) 0.22815(10) 0.60053(8) 0.0290(5) Uani 1 1 d . . . . .
H35 H 0.429255 0.247170 0.566829 0.035 Uiso 1 1 calc R U . . .
H36 H 0.471100 0.207303 0.613817 0.035 Uiso 1 1 calc R U . . .
C127 C 0.49868(10) 0.09720(11) 0.93328(8) 0.0320(5) Uani 1 1 d . . . . .
C34 C 0.89405(10) 0.03598(10) 0.59837(8) 0.0309(5) Uani 1 1 d . . . . .
H93 H 0.900412 0.050930 0.633372 0.046 Uiso 1 1 calc R U . . .
H94 H 0.931085 0.027593 0.593941 0.046 Uiso 1 1 calc R U . . .
H95 H 0.871338 -0.003494 0.592209 0.046 Uiso 1 1 calc R U . . .
C14 C 0.58559(9) 0.28465(10) 0.55448(9) 0.0315(5) Uani 1 1 d . . . . .
H37 H 0.588036 0.295740 0.589890 0.038 Uiso 1 1 calc R U . . .
H38 H 0.621966 0.297769 0.549776 0.038 Uiso 1 1 calc R U . . .
C50 C 0.63311(9) 0.29206(10) 0.28753(9) 0.0311(5) Uani 1 1 d . . . . .
H39 H 0.623498 0.300923 0.318822 0.037 Uiso 1 1 calc R U . . .
H40 H 0.672049 0.309107 0.293020 0.037 Uiso 1 1 calc R U . . .
C43 C 0.51111(10) 0.16570(11) 0.36374(8) 0.0327(5) Uani 1 1 d . . . . .
C110 C 0.44520(10) 0.08089(11) 0.67648(8) 0.0316(5) Uani 1 1 d . . . . .
H41 H 0.419631 0.044253 0.675988 0.038 Uiso 1 1 calc R U . . .
H42 H 0.426029 0.120247 0.682445 0.038 Uiso 1 1 calc R U . . .
C62 C 0.18808(9) 0.14975(11) 0.19977(9) 0.0343(5) Uani 1 1 d . . . . .
H96 H 0.192688 0.174496 0.230950 0.051 Uiso 1 1 calc R U . . .
H97 H 0.175104 0.106368 0.203787 0.051 Uiso 1 1 calc R U . . .
H98 H 0.159618 0.170640 0.170537 0.051 Uiso 1 1 calc R U . . .
C47 C 0.67407(10) 0.11815(10) 0.33300(8) 0.0319(5) Uani 1 1 d . . . . .
C15 C 0.57804(10) 0.21287(10) 0.54696(9) 0.0322(5) Uani 1 1 d . . . . .
H43 H 0.538566 0.201352 0.545080 0.039 Uiso 1 1 calc R U . . .
H44 H 0.582378 0.201328 0.513792 0.039 Uiso 1 1 calc R U . . .
C94 C 0.15003(10) 0.18582(10) 0.49664(8) 0.0310(5) Uani 1 1 d . . . . .
H45 H 0.189383 0.191649 0.521081 0.037 Uiso 1 1 calc R U . . .
H46 H 0.129246 0.226715 0.494959 0.037 Uiso 1 1 calc R U . . .
C102 C 0.29915(10) 0.13969(11) 0.80754(8) 0.0334(5) Uani 1 1 d . . . . .
H99 H 0.290129 0.097505 0.818345 0.050 Uiso 1 1 calc R U . . .
H100 H 0.265654 0.167749 0.800618 0.050 Uiso 1 1 calc R U . . .
H101 H 0.331566 0.158356 0.834797 0.050 Uiso 1 1 calc R U . . .
C123 C 0.46776(11) 0.30055(11) 0.91923(9) 0.0343(5) Uani 1 1 d . . . . .
C12 C 0.54991(9) 0.38571(11) 0.49879(9) 0.0340(5) Uani 1 1 d . . . . .
C69 C 0.31825(10) 0.47503(10) 0.23116(9) 0.0339(5) Uani 1 1 d . . . . .
H102 H 0.342110 0.513630 0.237195 0.051 Uiso 1 1 calc R U . . .
H103 H 0.281397 0.485163 0.235369 0.051 Uiso 1 1 calc R U . . .
H104 H 0.311619 0.459476 0.196280 0.051 Uiso 1 1 calc R U . . .
C121 C 0.47866(10) 0.36387(11) 0.84697(8) 0.0330(5) Uani 1 1 d . . . . .
C55 C 0.44030(9) 0.35057(11) 0.29361(9) 0.0331(5) Uani 1 1 d . . . . .
H47 H 0.416004 0.312387 0.291866 0.040 Uiso 1 1 calc R U . . .
H48 H 0.455472 0.364781 0.329748 0.040 Uiso 1 1 calc R U . . .
C129 C 0.57485(10) 0.13819(11) 0.89579(8) 0.0340(5) Uani 1 1 d . . . . .
H49 H 0.611737 0.118168 0.916058 0.041 Uiso 1 1 calc R U . . .
H50 H 0.569623 0.176875 0.914408 0.041 Uiso 1 1 calc R U . . .
C109 C 0.50100(10) 0.07216(11) 0.72047(9) 0.0355(5) Uani 1 1 d . . . . .
H51 H 0.492378 0.062766 0.752157 0.043 Uiso 1 1 calc R U . . .
H52 H 0.521920 0.035006 0.713208 0.043 Uiso 1 1 calc R U . . .
C122 C 0.44485(10) 0.35874(12) 0.88411(9) 0.0383(6) Uani 1 1 d . . . . .
C89 C 0.27224(10) 0.09592(11) 0.66373(8) 0.0352(5) Uani 1 1 d . . . . .
H53 H 0.296253 0.057370 0.665979 0.042 Uiso 1 1 calc R U . . .
H54 H 0.293182 0.133015 0.656413 0.042 Uiso 1 1 calc R U . . .
C101 C 0.27333(11) 0.45317(10) 0.68445(9) 0.0362(5) Uani 1 1 d . . . . .
H105 H 0.312751 0.436881 0.696106 0.054 Uiso 1 1 calc R U . . .
H106 H 0.261205 0.461221 0.714155 0.054 Uiso 1 1 calc R U . . .
H107 H 0.271562 0.493143 0.665462 0.054 Uiso 1 1 calc R U . . .
C61 C 0.24105(10) 0.10240(11) 0.14485(8) 0.0353(5) Uani 1 1 d . . . . .
H108 H 0.231933 0.058745 0.152595 0.053 Uiso 1 1 calc R U . . .
H109 H 0.277705 0.102367 0.138484 0.053 Uiso 1 1 calc R U . . .
H110 H 0.210697 0.118073 0.114360 0.053 Uiso 1 1 calc R U . . .
C74 C 0.27374(11) 0.22806(11) 0.37468(9) 0.0359(5) Uani 1 1 d . . . . .
H55 H 0.236832 0.236094 0.347056 0.043 Uiso 1 1 calc R U . . .
H56 H 0.299538 0.205543 0.359642 0.043 Uiso 1 1 calc R U . . .
C67 C 0.62423(10) 0.43480(11) 0.28162(10) 0.0381(6) Uani 1 1 d . . . . .
H111 H 0.645694 0.415534 0.314751 0.057 Uiso 1 1 calc R U . . .
H112 H 0.611495 0.477802 0.287072 0.057 Uiso 1 1 calc R U . . .
H113 H 0.648970 0.437662 0.260493 0.057 Uiso 1 1 calc R U . . .
C97 C 0.17689(11) 0.13312(12) 0.34933(8) 0.0391(6) Uani 1 1 d . . . . .
H114 H 0.193953 0.133625 0.322102 0.059 Uiso 1 1 calc R U . . .
H115 H 0.155092 0.172666 0.347928 0.059 Uiso 1 1 calc R U . . .
H116 H 0.151163 0.096218 0.344606 0.059 Uiso 1 1 calc R U . . .
C68 C 0.53537(11) 0.42605(11) 0.20493(9) 0.0382(6) Uani 1 1 d . . . . .
H117 H 0.520065 0.466279 0.213237 0.057 Uiso 1 1 calc R U . . .
H118 H 0.503557 0.397873 0.186295 0.057 Uiso 1 1 calc R U . . .
H119 H 0.559022 0.435045 0.183548 0.057 Uiso 1 1 calc R U . . .
C46 C 0.62280(10) 0.11339(12) 0.35232(9) 0.0403(6) Uani 1 1 d . . . . .
C10 C 0.61243(10) 0.43275(11) 0.44796(9) 0.0389(6) Uani 1 1 d . . . . .
H57 H 0.622654 0.464895 0.475824 0.047 Uiso 1 1 calc R U . . .
H58 H 0.582807 0.451911 0.417973 0.047 Uiso 1 1 calc R U . . .
C70 C 0.36352(11) 0.44863(12) 0.32461(9) 0.0384(6) Uani 1 1 d . . . . .
H120 H 0.378223 0.413665 0.349087 0.058 Uiso 1 1 calc R U . . .
H121 H 0.328870 0.466465 0.329104 0.058 Uiso 1 1 calc R U . . .
H122 H 0.392734 0.482186 0.330627 0.058 Uiso 1 1 calc R U . . .
C133 C 0.35120(10) 0.06485(11) 0.57122(9) 0.0371(5) Uani 1 1 d . . . . .
H123 H 0.361541 0.022006 0.562803 0.056 Uiso 1 1 calc R U . . .
H124 H 0.318360 0.080845 0.542912 0.056 Uiso 1 1 calc R U . . .
H125 H 0.341016 0.062711 0.602466 0.056 Uiso 1 1 calc R U . . .
C100 C 0.17227(10) 0.43019(11) 0.62827(9) 0.0368(5) Uani 1 1 d . . . . .
H126 H 0.171172 0.465662 0.604803 0.055 Uiso 1 1 calc R U . . .
H127 H 0.160388 0.445632 0.656596 0.055 Uiso 1 1 calc R U . . .
H128 H 0.146135 0.396266 0.609818 0.055 Uiso 1 1 calc R U . . .
C134 C 0.41843(11) 0.11385(12) 0.53108(8) 0.0378(6) Uani 1 1 d . . . . .
H129 H 0.452565 0.140757 0.537450 0.057 Uiso 1 1 calc R U . . .
H130 H 0.386526 0.132431 0.503274 0.057 Uiso 1 1 calc R U . . .
H131 H 0.426547 0.070711 0.521367 0.057 Uiso 1 1 calc R U . . .
C132 C 0.63209(10) 0.18973(12) 0.76341(9) 0.0392(6) Uani 1 1 d . . . . .
H132 H 0.611364 0.224093 0.773833 0.059 Uiso 1 1 calc R U . . .
H133 H 0.632708 0.198412 0.728831 0.059 Uiso 1 1 calc R U . . .
H134 H 0.671507 0.187627 0.787373 0.059 Uiso 1 1 calc R U . . .
C90 C 0.21619(11) 0.08760(11) 0.61975(9) 0.0392(6) Uani 1 1 d . . . . .
H59 H 0.224620 0.074832 0.588596 0.047 Uiso 1 1 calc R U . . .
H60 H 0.193733 0.052760 0.628212 0.047 Uiso 1 1 calc R U . . .
C33 C 0.58120(10) 0.06951(11) 0.54458(10) 0.0392(6) Uani 1 1 d . . . . .
H135 H 0.556924 0.065480 0.566044 0.059 Uiso 1 1 calc R U . . .
H136 H 0.592189 0.026800 0.536503 0.059 Uiso 1 1 calc R U . . .
H137 H 0.559948 0.091804 0.512757 0.059 Uiso 1 1 calc R U . . .
C75 C 0.30056(11) 0.29132(11) 0.39780(10) 0.0375(6) Uani 1 1 d . . . . .
H61 H 0.337602 0.283140 0.425208 0.045 Uiso 1 1 calc R U . . .
H62 H 0.308166 0.317735 0.371096 0.045 Uiso 1 1 calc R U . . .
C80 C 0.21874(11) 0.34227(11) 0.56448(9) 0.0383(6) Uani 1 1 d . . . . .
H63 H 0.180602 0.362060 0.548131 0.046 Uiso 1 1 calc R U . . .
H64 H 0.213037 0.301586 0.580480 0.046 Uiso 1 1 calc R U . . .
C96 C 0.26314(11) 0.07083(11) 0.40237(10) 0.0392(6) Uani 1 1 d . . . . .
H138 H 0.281314 0.076504 0.376186 0.059 Uiso 1 1 calc R U . . .
H139 H 0.240060 0.031618 0.395276 0.059 Uiso 1 1 calc R U . . .
H140 H 0.292811 0.067562 0.436169 0.059 Uiso 1 1 calc R U . . .
C9 C 0.66492(10) 0.41798(12) 0.43377(9) 0.0388(6) Uani 1 1 d . . . . .
H65 H 0.678350 0.457713 0.421904 0.047 Uiso 1 1 calc R U . . .
H66 H 0.654581 0.386965 0.405098 0.047 Uiso 1 1 calc R U . . .
C28 C 0.78569(11) 0.41635(12) 0.43503(9) 0.0409(6) Uani 1 1 d . . . . .
H141 H 0.785669 0.459949 0.448102 0.061 Uiso 1 1 calc R U . . .
H142 H 0.758405 0.413668 0.400045 0.061 Uiso 1 1 calc R U . . .
H143 H 0.824231 0.405671 0.434931 0.061 Uiso 1 1 calc R U . . .
C105 C 0.08805(11) 0.20745(13) 0.57425(9) 0.0428(6) Uani 1 1 d . . . . .
H144 H 0.109450 0.243448 0.566836 0.064 Uiso 1 1 calc R U . . .
H145 H 0.085604 0.212557 0.608622 0.064 Uiso 1 1 calc R U . . .
H146 H 0.049307 0.206513 0.548965 0.064 Uiso 1 1 calc R U . . .
C140 C 0.45458(11) 0.04358(12) 0.92737(11) 0.0461(6) Uani 1 1 d . . . . .
H147 H 0.435880 0.048812 0.953219 0.069 Uiso 1 1 calc R U . . .
H148 H 0.473992 0.001986 0.932012 0.069 Uiso 1 1 calc R U . . .
H149 H 0.425677 0.045665 0.893098 0.069 Uiso 1 1 calc R U . . .
C64 C 0.45255(11) 0.08962(13) 0.39885(9) 0.0441(6) Uani 1 1 d . . . . .
H150 H 0.464803 0.055732 0.380324 0.066 Uiso 1 1 calc R U . . .
H151 H 0.413272 0.081104 0.397956 0.066 Uiso 1 1 calc R U . . .
H152 H 0.478265 0.090634 0.434507 0.066 Uiso 1 1 calc R U . . .
C79 C 0.24544(13) 0.32803(11) 0.52380(9) 0.0444(6) Uani 1 1 d . . . . .
H67 H 0.284925 0.311852 0.540493 0.053 Uiso 1 1 calc R U . . .
H68 H 0.223065 0.293916 0.500960 0.053 Uiso 1 1 calc R U . . .
C119 C 0.50020(12) 0.32156(12) 0.77003(9) 0.0444(6) Uani 1 1 d . . . . .
H69 H 0.538417 0.341623 0.785162 0.053 Uiso 1 1 calc R U . . .
H70 H 0.505416 0.280795 0.753883 0.053 Uiso 1 1 calc R U . . .
C65 C 0.72705(11) 0.09363(12) 0.37607(10) 0.0418(6) Uani 1 1 d . . . . .
H153 H 0.759613 0.090850 0.363517 0.063 Uiso 1 1 calc R U . . .
H154 H 0.718978 0.051135 0.387034 0.063 Uiso 1 1 calc R U . . .
H155 H 0.736387 0.123250 0.405143 0.063 Uiso 1 1 calc R U . . .
C99 C 0.27661(12) 0.44308(11) 0.42498(10) 0.0431(6) Uani 1 1 d . . . . .
H156 H 0.289351 0.480239 0.447536 0.065 Uiso 1 1 calc R U . . .
H157 H 0.236005 0.448062 0.404528 0.065 Uiso 1 1 calc R U . . .
H158 H 0.299386 0.439917 0.402144 0.065 Uiso 1 1 calc R U . . .
C32 C 0.67049(12) 0.07074(13) 0.62131(10) 0.0455(6) Uani 1 1 d . . . . .
H159 H 0.703829 0.096356 0.640806 0.068 Uiso 1 1 calc R U . . .
H160 H 0.683497 0.030197 0.611141 0.068 Uiso 1 1 calc R U . . .
H161 H 0.646723 0.062001 0.642636 0.068 Uiso 1 1 calc R U . . .
C30 C 0.57996(12) 0.42727(12) 0.54630(10) 0.0457(6) Uani 1 1 d . . . . .
H162 H 0.557164 0.427147 0.569208 0.069 Uiso 1 1 calc R U . . .
H163 H 0.583632 0.471253 0.535457 0.069 Uiso 1 1 calc R U . . .
H164 H 0.618157 0.409796 0.564376 0.069 Uiso 1 1 calc R U . . .
C29 C 0.75635(12) 0.30287(12) 0.44411(10) 0.0490(7) Uani 1 1 d . . . . .
H165 H 0.791575 0.286228 0.439956 0.073 Uiso 1 1 calc R U . . .
H166 H 0.726465 0.306496 0.410456 0.073 Uiso 1 1 calc R U . . .
H167 H 0.743492 0.273602 0.465707 0.073 Uiso 1 1 calc R U . . .
C66 C 0.66259(13) 0.07754(11) 0.28473(10) 0.0490(7) Uani 1 1 d . . . . .
H168 H 0.629747 0.095172 0.257296 0.074 Uiso 1 1 calc R U . . .
H169 H 0.654140 0.033423 0.291941 0.074 Uiso 1 1 calc R U . . .
H170 H 0.696525 0.077967 0.273990 0.074 Uiso 1 1 calc R U . . .
C125 C 0.45502(13) 0.19987(12) 0.96166(10) 0.0496(7) Uani 1 1 d . . . . .
H71 H 0.492103 0.207076 0.989272 0.059 Uiso 1 1 calc R U . . .
H72 H 0.429280 0.176983 0.976560 0.059 Uiso 1 1 calc R U . . .
C98 C 0.34738(11) 0.37351(14) 0.49111(11) 0.0516(7) Uani 1 1 d . . . . .
H171 H 0.357535 0.406201 0.518032 0.077 Uiso 1 1 calc R U . . .
H172 H 0.371993 0.378126 0.469997 0.077 Uiso 1 1 calc R U . . .
H173 H 0.352811 0.330879 0.506784 0.077 Uiso 1 1 calc R U . . .
C31 C 0.49447(11) 0.41755(12) 0.46506(11) 0.0484(7) Uani 1 1 d . . . . .
H174 H 0.475440 0.389819 0.435764 0.073 Uiso 1 1 calc R U . . .
H175 H 0.503485 0.458822 0.452732 0.073 Uiso 1 1 calc R U . . .
H176 H 0.468968 0.424411 0.485087 0.073 Uiso 1 1 calc R U . . .
C139 C 0.54425(12) 0.09616(16) 0.98661(9) 0.0540(8) Uani 1 1 d . . . . .
H177 H 0.569318 0.133553 0.990689 0.081 Uiso 1 1 calc R U . . .
H178 H 0.567139 0.056970 0.990659 0.081 Uiso 1 1 calc R U . . .
H179 H 0.525497 0.097273 1.012658 0.081 Uiso 1 1 calc R U . . .
C104 C 0.08716(12) 0.08811(15) 0.58520(10) 0.0546(8) Uani 1 1 d . . . . .
H180 H 0.046412 0.090304 0.564510 0.082 Uiso 1 1 calc R U . . .
H181 H 0.091324 0.090167 0.621607 0.082 Uiso 1 1 calc R U . . .
H182 H 0.103378 0.047786 0.578162 0.082 Uiso 1 1 calc R U . . .
C136 C 0.54455(12) 0.40900(14) 0.70566(12) 0.0559(8) Uani 1 1 d . . . . .
H183 H 0.545974 0.443869 0.729721 0.084 Uiso 1 1 calc R U . . .
H184 H 0.555749 0.425312 0.677201 0.084 Uiso 1 1 calc R U . . .
H185 H 0.571013 0.374930 0.723345 0.084 Uiso 1 1 calc R U . . .
C135 C 0.44319(13) 0.43110(12) 0.64927(11) 0.0509(7) Uani 1 1 d . . . . .
H186 H 0.403406 0.416607 0.640672 0.076 Uiso 1 1 calc R U . . .
H187 H 0.452773 0.435272 0.617827 0.076 Uiso 1 1 calc R U . . .
H188 H 0.447697 0.472696 0.666537 0.076 Uiso 1 1 calc R U . . .
C137 C 0.45705(14) 0.41743(12) 0.91918(11) 0.0539(7) Uani 1 1 d . . . . .
H189 H 0.445119 0.456227 0.898445 0.081 Uiso 1 1 calc R U . . .
H190 H 0.498213 0.419718 0.938447 0.081 Uiso 1 1 calc R U . . .
H191 H 0.435646 0.413922 0.943116 0.081 Uiso 1 1 calc R U . . .
C120 C 0.47607(14) 0.30723(11) 0.81227(10) 0.0515(7) Uani 1 1 d . . . . .
H73 H 0.497753 0.271195 0.833105 0.062 Uiso 1 1 calc R U . . .
H74 H 0.435630 0.293500 0.796752 0.062 Uiso 1 1 calc R U . . .
C124 C 0.42856(13) 0.26395(12) 0.94033(11) 0.0510(7) Uani 1 1 d . . . . .
H75 H 0.391331 0.256794 0.912891 0.061 Uiso 1 1 calc R U . . .
H76 H 0.421366 0.289191 0.967819 0.061 Uiso 1 1 calc R U . . .
C131 C 0.63160(13) 0.07268(15) 0.74398(10) 0.0580(8) Uani 1 1 d . . . . .
H192 H 0.672984 0.074194 0.762428 0.087 Uiso 1 1 calc R U . . .
H193 H 0.624367 0.078822 0.707278 0.087 Uiso 1 1 calc R U . . .
H194 H 0.616494 0.030988 0.749566 0.087 Uiso 1 1 calc R U . . .
C45 C 0.61892(11) 0.16196(17) 0.39114(9) 0.0563(8) Uani 1 1 d . . . . .
H77 H 0.618594 0.205460 0.376841 0.068 Uiso 1 1 calc R U . . .
H78 H 0.653382 0.158369 0.422137 0.068 Uiso 1 1 calc R U . . .
C63 C 0.44774(12) 0.20855(14) 0.40844(10) 0.0548(8) Uani 1 1 d . . . . .
H195 H 0.478679 0.206001 0.441550 0.082 Uiso 1 1 calc R U . . .
H196 H 0.410642 0.204327 0.413678 0.082 Uiso 1 1 calc R U . . .
H197 H 0.449528 0.249940 0.392374 0.082 Uiso 1 1 calc R U . . .
C44 C 0.56549(11) 0.1533(2) 0.40626(10) 0.0738(11) Uani 1 1 d . . . . .
H79 H 0.564825 0.108973 0.418697 0.089 Uiso 1 1 calc R U . . .
H80 H 0.567840 0.182699 0.434932 0.089 Uiso 1 1 calc R U . . .
C138 C 0.38092(13) 0.3540(2) 0.85321(14) 0.0808(11) Uani 1 1 d . . . . .
H198 H 0.370454 0.387887 0.827288 0.121 Uiso 1 1 calc R U . . .
H199 H 0.358508 0.358835 0.876219 0.121 Uiso 1 1 calc R U . . .
H200 H 0.372822 0.312108 0.836325 0.121 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C3 1.211(2) . ?
O1 C1 1.208(2) . ?
O23 C76 1.211(3) . ?
O9 C21 1.209(2) . ?
O3 C6 1.213(2) . ?
O12 C38 1.209(2) . ?
O13 C41 1.214(3) . ?
O29 C91 1.209(3) . ?
O36 C118 1.208(3) . ?
O32 C108 1.213(3) . ?
O18 C53 1.206(2) . ?
O21 C71 1.208(3) . ?
O30 C93 1.212(3) . ?
O8 C18 1.201(2) . ?
O27 C86 1.208(2) . ?
O34 C113 1.205(3) . ?
O22 C73 1.210(3) . ?
O10 C23 1.205(2) . ?
O16 C48 1.213(3) . ?
O31 C106 1.210(3) . ?
O19 C56 1.208(2) . ?
O26 C83 1.207(3) . ?
O24 C78 1.198(3) . ?
O14 C43 1.210(3) . ?
O39 C126 1.213(3) . ?
O11 C36 1.208(2) . ?
O6 C13 1.214(3) . ?
O40 C128 1.211(3) . ?
O4 C8 1.207(3) . ?
O20 C58 1.204(3) . ?
O38 C123 1.210(3) . ?
O17 C51 1.204(3) . ?
O33 C111 1.205(3) . ?
O5 C11 1.214(3) . ?
O7 C16 1.203(3) . ?
O37 C121 1.201(3) . ?
O25 C81 1.204(3) . ?
O35 C116 1.205(3) . ?
O28 C88 1.205(3) . ?
O15 C46 1.205(3) . ?
C3 C4 1.504(3) . ?
C3 C2 1.542(3) . ?
C2 C26 1.525(3) . ?
C2 C27 1.536(3) . ?
C2 C1 1.550(3) . ?
C38 C39 1.509(3) . ?
C38 C37 1.539(3) . ?
C24 C23 1.511(3) . ?
C24 C25 1.520(3) . ?
C18 C19 1.510(3) . ?
C18 C17 1.543(3) . ?
C21 C20 1.521(3) . ?
C21 C22 1.527(3) . ?
C83 C84 1.507(3) . ?
C83 C82 1.540(3) . ?
C1 C25 1.501(3) . ?
C23 C22 1.541(3) . ?
C87 C103 1.529(3) . ?
C87 C102 1.530(3) . ?
C87 C88 1.540(3) . ?
C87 C86 1.541(3) . ?
C91 C90 1.507(3) . ?
C91 C92 1.533(3) . ?
C56 C55 1.512(3) . ?
C56 C57 1.523(3) . ?
C37 C62 1.527(3) . ?
C37 C61 1.535(3) . ?
C37 C36 1.541(3) . ?
C57 C70 1.534(3) . ?
C57 C58 1.535(3) . ?
C57 C69 1.538(3) . ?
C41 C40 1.500(3) . ?
C41 C42 1.534(3) . ?
C22 C35 1.536(3) . ?
C22 C34 1.539(3) . ?
C106 C130 1.498(3) . ?
C106 C107 1.538(3) . ?
C71 C95 1.508(3) . ?
C71 C72 1.535(3) . ?
C82 C101 1.530(3) . ?
C82 C81 1.532(3) . ?
C82 C100 1.533(3) . ?
C42 C43 1.529(3) . ?
C42 C64 1.531(3) . ?
C42 C63 1.536(3) . ?
C6 C5 1.508(3) . ?
C6 C7 1.536(3) . ?
C53 C54 1.507(3) . ?
C53 C52 1.539(3) . ?
C81 C80 1.505(3) . ?
C73 C74 1.507(3) . ?
C73 C72 1.534(3) . ?
C4 C5 1.514(3) . ?
C86 C85 1.506(3) . ?
C111 C110 1.504(3) . ?
C111 C112 1.537(3) . ?
C78 C79 1.511(3) . ?
C78 C77 1.535(3) . ?
C84 C85 1.523(3) . ?
C72 C96 1.527(3) . ?
C72 C97 1.534(3) . ?
C58 C59 1.504(3) . ?
C76 C75 1.506(3) . ?
C76 C77 1.531(3) . ?
C118 C119 1.507(3) . ?
C118 C117 1.529(3) . ?
C93 C94 1.500(3) . ?
C93 C92 1.542(3) . ?
C48 C49 1.501(3) . ?
C48 C47 1.531(3) . ?
C20 C19 1.518(3) . ?
C113 C114 1.507(3) . ?
C113 C112 1.545(3) . ?
C108 C109 1.511(3) . ?
C108 C107 1.539(3) . ?
C7 C8 1.531(3) . ?
C7 C29 1.533(3) . ?
C7 C28 1.534(3) . ?
C36 C60 1.501(3) . ?
C8 C9 1.512(3) . ?
C88 C89 1.506(3) . ?
C49 C50 1.523(3) . ?
C51 C50 1.500(3) . ?
C51 C52 1.536(3) . ?
C11 C10 1.508(3) . ?
C11 C12 1.538(3) . ?
C77 C98 1.529(3) . ?
C77 C99 1.540(3) . ?
C40 C39 1.514(3) . ?
C130 C129 1.523(3) . ?
C126 C125 1.495(3) . ?
C126 C127 1.533(3) . ?
C16 C15 1.502(3) . ?
C16 C17 1.533(3) . ?
C59 C60 1.523(3) . ?
C112 C133 1.532(3) . ?
C112 C134 1.533(3) . ?
C17 C33 1.531(3) . ?
C17 C32 1.532(3) . ?
C95 C94 1.514(3) . ?
C116 C115 1.504(3) . ?
C116 C117 1.533(3) . ?
C107 C131 1.528(3) . ?
C107 C132 1.533(3) . ?
C92 C104 1.533(3) . ?
C92 C105 1.535(3) . ?
C13 C14 1.497(3) . ?
C13 C12 1.530(3) . ?
C115 C114 1.519(3) . ?
C52 C68 1.528(3) . ?
C52 C67 1.531(3) . ?
C128 C129 1.511(3) . ?
C128 C127 1.533(3) . ?
C54 C55 1.514(3) . ?
C117 C135 1.532(3) . ?
C117 C136 1.534(3) . ?
C127 C139 1.530(3) . ?
C127 C140 1.534(3) . ?
C14 C15 1.516(3) . ?
C43 C44 1.485(3) . ?
C110 C109 1.516(3) . ?
C47 C66 1.528(3) . ?
C47 C65 1.536(3) . ?
C47 C46 1.536(3) . ?
C123 C124 1.499(3) . ?
C123 C122 1.541(3) . ?
C12 C31 1.529(3) . ?
C12 C30 1.544(3) . ?
C121 C120 1.512(3) . ?
C121 C122 1.532(3) . ?
C122 C138 1.529(4) . ?
C122 C137 1.530(4) . ?
C89 C90 1.519(3) . ?
C74 C75 1.520(3) . ?
C46 C45 1.504(4) . ?
C10 C9 1.509(3) . ?
C80 C79 1.514(3) . ?
C119 C120 1.511(4) . ?
C125 C124 1.520(4) . ?
C45 C44 1.525(4) . ?

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
O2 C3 C4 121.41(18) . . ?
O2 C3 C2 121.22(18) . . ?
C4 C3 C2 117.36(17) . . ?
C26 C2 C27 110.56(17) . . ?
C26 C2 C3 109.78(17) . . ?
C27 C2 C3 109.10(16) . . ?
C26 C2 C1 110.60(16) . . ?
C27 C2 C1 109.86(17) . . ?
C3 C2 C1 106.85(16) . . ?
O12 C38 C39 121.74(19) . . ?
O12 C38 C37 121.39(19) . . ?
C39 C38 C37 116.85(17) . . ?
C23 C24 C25 112.22(17) . . ?
O8 C18 C19 121.26(19) . . ?
O8 C18 C17 120.27(19) . . ?
C19 C18 C17 118.47(18) . . ?
O9 C21 C20 119.99(19) . . ?
O9 C21 C22 121.82(18) . . ?
C20 C21 C22 118.18(17) . . ?
O26 C83 C84 122.23(19) . . ?
O26 C83 C82 119.69(19) . . ?
C84 C83 C82 118.01(17) . . ?
O1 C1 C25 122.14(18) . . ?
O1 C1 C2 121.09(18) . . ?
C25 C1 C2 116.76(17) . . ?
O10 C23 C24 121.24(19) . . ?
O10 C23 C22 120.14(18) . . ?
C24 C23 C22 118.56(17) . . ?
C103 C87 C102 109.52(17) . . ?
C103 C87 C88 109.82(17) . . ?
C102 C87 C88 110.78(18) . . ?
C103 C87 C86 110.43(17) . . ?
C102 C87 C86 109.84(17) . . ?
C88 C87 C86 106.42(16) . . ?
O29 C91 C90 120.2(2) . . ?
O29 C91 C92 121.21(19) . . ?
C90 C91 C92 118.51(19) . . ?
O19 C56 C55 120.4(2) . . ?
O19 C56 C57 120.75(19) . . ?
C55 C56 C57 118.77(18) . . ?
C62 C37 C61 110.69(18) . . ?
C62 C37 C38 110.15(17) . . ?
C61 C37 C38 108.65(18) . . ?
C62 C37 C36 109.96(18) . . ?
C61 C37 C36 109.72(17) . . ?
C38 C37 C36 107.60(16) . . ?
C56 C57 C70 109.03(18) . . ?
C56 C57 C58 111.27(17) . . ?
C70 C57 C58 109.75(18) . . ?
C56 C57 C69 109.88(17) . . ?
C70 C57 C69 109.83(18) . . ?
C58 C57 C69 107.07(18) . . ?
O13 C41 C40 121.52(19) . . ?
O13 C41 C42 121.03(19) . . ?
C40 C41 C42 117.44(18) . . ?
C21 C22 C35 109.84(17) . . ?
C21 C22 C34 110.19(17) . . ?
C35 C22 C34 109.69(17) . . ?
C21 C22 C23 110.36(16) . . ?
C35 C22 C23 109.67(17) . . ?
C34 C22 C23 107.04(17) . . ?
O31 C106 C130 122.72(19) . . ?
O31 C106 C107 121.23(19) . . ?
C130 C106 C107 115.98(18) . . ?
O21 C71 C95 121.5(2) . . ?
O21 C71 C72 122.1(2) . . ?
C95 C71 C72 116.33(18) . . ?
C101 C82 C81 109.82(18) . . ?
C101 C82 C100 110.06(18) . . ?
C81 C82 C100 110.00(18) . . ?
C101 C82 C83 106.93(17) . . ?
C81 C82 C83 110.27(17) . . ?
C100 C82 C83 109.71(17) . . ?
C43 C42 C64 113.04(19) . . ?
C43 C42 C41 106.67(17) . . ?
C64 C42 C41 110.64(18) . . ?
C43 C42 C63 107.3(2) . . ?
C64 C42 C63 109.5(2) . . ?
C41 C42 C63 109.59(18) . . ?
C1 C25 C24 113.11(17) . . ?
O3 C6 C5 121.44(19) . . ?
O3 C6 C7 120.97(19) . . ?
C5 C6 C7 117.57(17) . . ?
O18 C53 C54 120.41(19) . . ?
O18 C53 C52 120.88(19) . . ?
C54 C53 C52 118.69(18) . . ?
O25 C81 C80 121.2(2) . . ?
O25 C81 C82 121.2(2) . . ?
C80 C81 C82 117.62(18) . . ?
O22 C73 C74 120.2(2) . . ?
O22 C73 C72 119.02(19) . . ?
C74 C73 C72 120.79(19) . . ?
C3 C4 C5 112.74(18) . . ?
O27 C86 C85 122.51(19) . . ?
O27 C86 C87 121.55(19) . . ?
C85 C86 C87 115.93(18) . . ?
O33 C111 C110 120.9(2) . . ?
O33 C111 C112 121.4(2) . . ?
C110 C111 C112 117.68(19) . . ?
O24 C78 C79 121.3(2) . . ?
O24 C78 C77 121.44(19) . . ?
C79 C78 C77 117.24(19) . . ?
C83 C84 C85 111.50(17) . . ?
C96 C72 C73 106.65(18) . . ?
C96 C72 C97 110.25(19) . . ?
C73 C72 C97 114.08(18) . . ?
C96 C72 C71 110.74(18) . . ?
C73 C72 C71 103.77(16) . . ?
C97 C72 C71 111.12(18) . . ?
O20 C58 C59 121.8(2) . . ?
O20 C58 C57 119.9(2) . . ?
C59 C58 C57 118.30(18) . . ?
O23 C76 C75 120.9(2) . . ?
O23 C76 C77 119.21(19) . . ?
C75 C76 C77 119.87(19) . . ?
O36 C118 C119 121.6(2) . . ?
O36 C118 C117 121.5(2) . . ?
C119 C118 C117 116.9(2) . . ?
O30 C93 C94 122.2(2) . . ?
O30 C93 C92 121.02(19) . . ?
C94 C93 C92 116.75(18) . . ?
O16 C48 C49 121.80(19) . . ?
O16 C48 C47 120.9(2) . . ?
C49 C48 C47 117.27(18) . . ?
C19 C20 C21 111.84(17) . . ?
O34 C113 C114 122.0(2) . . ?
O34 C113 C112 122.1(2) . . ?
C114 C113 C112 115.90(18) . . ?
C18 C19 C20 112.48(18) . . ?
O32 C108 C109 120.2(2) . . ?
O32 C108 C107 120.7(2) . . ?
C109 C108 C107 119.16(19) . . ?
C8 C7 C29 107.17(19) . . ?
C8 C7 C28 111.34(18) . . ?
C29 C7 C28 110.2(2) . . ?
C8 C7 C6 108.13(17) . . ?
C29 C7 C6 110.13(18) . . ?
C28 C7 C6 109.79(18) . . ?
O11 C36 C60 122.21(19) . . ?
O11 C36 C37 121.7(2) . . ?
C60 C36 C37 116.13(17) . . ?
O4 C8 C9 120.5(2) . . ?
O4 C8 C7 120.80(19) . . ?
C9 C8 C7 118.67(19) . . ?
O28 C88 C89 121.1(2) . . ?
O28 C88 C87 121.2(2) . . ?
C89 C88 C87 117.65(19) . . ?
C48 C49 C50 112.44(18) . . ?
O17 C51 C50 121.6(2) . . ?
O17 C51 C52 121.8(2) . . ?
C50 C51 C52 116.60(18) . . ?
O5 C11 C10 121.6(2) . . ?
O5 C11 C12 120.5(2) . . ?
C10 C11 C12 117.7(2) . . ?
C98 C77 C76 114.04(19) . . ?
C98 C77 C78 109.05(19) . . ?
C76 C77 C78 107.65(17) . . ?
C98 C77 C99 110.9(2) . . ?
C76 C77 C99 105.90(18) . . ?
C78 C77 C99 109.19(18) . . ?
C41 C40 C39 113.13(18) . . ?
C38 C39 C40 113.14(18) . . ?
C6 C5 C4 112.79(17) . . ?
C106 C130 C129 115.10(19) . . ?
O39 C126 C125 120.1(2) . . ?
O39 C126 C127 118.7(2) . . ?
C125 C126 C127 121.1(2) . . ?
O7 C16 C15 121.3(2) . . ?
O7 C16 C17 122.2(2) . . ?
C15 C16 C17 116.54(18) . . ?
C86 C85 C84 113.12(17) . . ?
C58 C59 C60 111.47(18) . . ?
C133 C112 C134 109.83(18) . . ?
C133 C112 C111 109.22(18) . . ?
C134 C112 C111 110.62(18) . . ?
C133 C112 C113 110.54(18) . . ?
C134 C112 C113 108.87(18) . . ?
C111 C112 C113 107.75(16) . . ?
C33 C17 C32 109.5(2) . . ?
C33 C17 C16 111.12(18) . . ?
C32 C17 C16 109.84(19) . . ?
C33 C17 C18 109.82(18) . . ?
C32 C17 C18 107.37(18) . . ?
C16 C17 C18 109.09(17) . . ?
C71 C95 C94 113.50(18) . . ?
O35 C116 C115 122.1(2) . . ?
O35 C116 C117 120.0(2) . . ?
C115 C116 C117 117.82(18) . . ?
C131 C107 C132 109.7(2) . . ?
C131 C107 C106 109.44(19) . . ?
C132 C107 C106 109.72(18) . . ?
C131 C107 C108 109.56(19) . . ?
C132 C107 C108 109.29(18) . . ?
C106 C107 C108 109.11(17) . . ?
C36 C60 C59 112.88(18) . . ?
C104 C92 C91 110.46(19) . . ?
C104 C92 C105 109.9(2) . . ?
C91 C92 C105 109.22(19) . . ?
C104 C92 C93 108.95(19) . . ?
C91 C92 C93 108.66(17) . . ?
C105 C92 C93 109.63(18) . . ?
O6 C13 C14 121.6(2) . . ?
O6 C13 C12 120.7(2) . . ?
C14 C13 C12 117.57(19) . . ?
C116 C115 C114 112.01(18) . . ?
C68 C52 C67 109.73(19) . . ?
C68 C52 C51 110.94(18) . . ?
C67 C52 C51 110.19(18) . . ?
C68 C52 C53 108.84(18) . . ?
C67 C52 C53 109.77(18) . . ?
C51 C52 C53 107.32(17) . . ?
O40 C128 C129 121.9(2) . . ?
O40 C128 C127 122.0(2) . . ?
C129 C128 C127 116.08(19) . . ?
C53 C54 C55 111.47(18) . . ?
C118 C117 C135 110.59(19) . . ?
C118 C117 C116 111.18(17) . . ?
C135 C117 C116 105.55(19) . . ?
C118 C117 C136 109.8(2) . . ?
C135 C117 C136 110.2(2) . . ?
C116 C117 C136 109.50(19) . . ?
C113 C114 C115 113.15(18) . . ?
C139 C127 C126 114.0(2) . . ?
C139 C127 C128 110.60(19) . . ?
C126 C127 C128 104.09(17) . . ?
C139 C127 C140 111.1(2) . . ?
C126 C127 C140 106.24(18) . . ?
C128 C127 C140 110.5(2) . . ?
C13 C14 C15 111.41(18) . . ?
C51 C50 C49 113.39(18) . . ?
O14 C43 C44 120.7(2) . . ?
O14 C43 C42 121.0(2) . . ?
C44 C43 C42 118.2(2) . . ?
C111 C110 C109 113.37(19) . . ?
C66 C47 C48 108.61(18) . . ?
C66 C47 C65 110.8(2) . . ?
C48 C47 C65 110.55(19) . . ?
C66 C47 C46 109.6(2) . . ?
C48 C47 C46 109.93(18) . . ?
C65 C47 C46 107.30(19) . . ?
C16 C15 C14 114.01(19) . . ?
C93 C94 C95 114.32(18) . . ?
O38 C123 C124 121.2(2) . . ?
O38 C123 C122 118.8(2) . . ?
C124 C123 C122 119.9(2) . . ?
C31 C12 C13 110.21(19) . . ?
C31 C12 C11 107.2(2) . . ?
C13 C12 C11 108.04(17) . . ?
C31 C12 C30 110.7(2) . . ?
C13 C12 C30 108.0(2) . . ?
C11 C12 C30 112.61(19) . . ?
O37 C121 C120 121.0(2) . . ?
O37 C121 C122 121.9(2) . . ?
C120 C121 C122 117.1(2) . . ?
C56 C55 C54 111.10(18) . . ?
C128 C129 C130 112.92(18) . . ?
C108 C109 C110 112.20(18) . . ?
C138 C122 C137 110.8(2) . . ?
C138 C122 C121 108.9(2) . . ?
C137 C122 C121 109.5(2) . . ?
C138 C122 C123 113.3(2) . . ?
C137 C122 C123 106.1(2) . . ?
C121 C122 C123 108.13(19) . . ?
C88 C89 C90 113.1(2) . . ?
C73 C74 C75 109.54(19) . . ?
O15 C46 C45 121.4(2) . . ?
O15 C46 C47 121.0(3) . . ?
C45 C46 C47 117.6(2) . . ?
C11 C10 C9 113.4(2) . . ?
C91 C90 C89 112.24(19) . . ?
C76 C75 C74 110.46(19) . . ?
C81 C80 C79 112.4(2) . . ?
C10 C9 C8 112.1(2) . . ?
C78 C79 C80 112.5(2) . . ?
C118 C119 C120 113.1(2) . . ?
C126 C125 C124 110.7(2) . . ?
C119 C120 C121 113.2(2) . . ?
C123 C124 C125 110.5(2) . . ?
C46 C45 C44 112.6(3) . . ?
C43 C44 C45 113.6(2) . . ?

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
O2 C3 C2 C26 6.1(3) . . . . ?
C4 C3 C2 C26 -172.85(17) . . . . ?
O2 C3 C2 C27 127.4(2) . . . . ?
C4 C3 C2 C27 -51.5(2) . . . . ?
O2 C3 C2 C1 -113.9(2) . . . . ?
C4 C3 C2 C1 67.2(2) . . . . ?
C26 C2 C1 O1 133.0(2) . . . . ?
C27 C2 C1 O1 10.7(3) . . . . ?
C3 C2 C1 O1 -107.6(2) . . . . ?
C26 C2 C1 C25 -46.9(2) . . . . ?
C27 C2 C1 C25 -169.22(17) . . . . ?
C3 C2 C1 C25 72.6(2) . . . . ?
C25 C24 C23 O10 1.1(3) . . . . ?
C25 C24 C23 C22 178.19(17) . . . . ?
O12 C38 C37 C62 1.0(3) . . . . ?
C39 C38 C37 C62 179.30(18) . . . . ?
O12 C38 C37 C61 -120.4(2) . . . . ?
C39 C38 C37 C61 57.9(2) . . . . ?
O12 C38 C37 C36 120.9(2) . . . . ?
C39 C38 C37 C36 -60.8(2) . . . . ?
O19 C56 C57 C70 -115.9(2) . . . . ?
C55 C56 C57 C70 62.1(2) . . . . ?
O19 C56 C57 C58 122.9(2) . . . . ?
C55 C56 C57 C58 -59.0(2) . . . . ?
O19 C56 C57 C69 4.5(3) . . . . ?
C55 C56 C57 C69 -177.45(19) . . . . ?
O9 C21 C22 C35 123.8(2) . . . . ?
C20 C21 C22 C35 -55.6(2) . . . . ?
O9 C21 C22 C34 2.8(3) . . . . ?
C20 C21 C22 C34 -176.54(17) . . . . ?
O9 C21 C22 C23 -115.2(2) . . . . ?
C20 C21 C22 C23 65.5(2) . . . . ?
O10 C23 C22 C21 -143.8(2) . . . . ?
C24 C23 C22 C21 39.1(2) . . . . ?
O10 C23 C22 C35 -22.6(3) . . . . ?
C24 C23 C22 C35 160.25(18) . . . . ?
O10 C23 C22 C34 96.3(2) . . . . ?
C24 C23 C22 C34 -80.8(2) . . . . ?
O26 C83 C82 C101 102.7(2) . . . . ?
C84 C83 C82 C101 -74.1(2) . . . . ?
O26 C83 C82 C81 -137.9(2) . . . . ?
C84 C83 C82 C81 45.2(2) . . . . ?
O26 C83 C82 C100 -16.6(3) . . . . ?
C84 C83 C82 C100 166.54(18) . . . . ?
O13 C41 C42 C43 -101.5(2) . . . . ?
C40 C41 C42 C43 79.0(2) . . . . ?
O13 C41 C42 C64 135.2(2) . . . . ?
C40 C41 C42 C64 -44.3(3) . . . . ?
O13 C41 C42 C63 14.3(3) . . . . ?
C40 C41 C42 C63 -165.2(2) . . . . ?
O1 C1 C25 C24 18.4(3) . . . . ?
C2 C1 C25 C24 -161.71(17) . . . . ?
C23 C24 C25 C1 172.69(17) . . . . ?
C101 C82 C81 O25 3.7(3) . . . . ?
C100 C82 C81 O25 125.0(2) . . . . ?
C83 C82 C81 O25 -113.9(2) . . . . ?
C101 C82 C81 C80 -175.08(19) . . . . ?
C100 C82 C81 C80 -53.8(2) . . . . ?
C83 C82 C81 C80 67.3(2) . . . . ?
O2 C3 C4 C5 21.1(3) . . . . ?
C2 C3 C4 C5 -160.01(17) . . . . ?
C103 C87 C86 O27 6.1(3) . . . . ?
C102 C87 C86 O27 127.0(2) . . . . ?
C88 C87 C86 O27 -113.0(2) . . . . ?
C103 C87 C86 C85 -174.80(17) . . . . ?
C102 C87 C86 C85 -53.9(2) . . . . ?
C88 C87 C86 C85 66.1(2) . . . . ?
O26 C83 C84 C85 -2.6(3) . . . . ?
C82 C83 C84 C85 174.14(17) . . . . ?
O22 C73 C72 C96 -84.4(2) . . . . ?
C74 C73 C72 C96 93.6(2) . . . . ?
O22 C73 C72 C97 153.7(2) . . . . ?
C74 C73 C72 C97 -28.4(3) . . . . ?
O22 C73 C72 C71 32.6(3) . . . . ?
C74 C73 C72 C71 -149.43(19) . . . . ?
O21 C71 C72 C96 10.4(3) . . . . ?
C95 C71 C72 C96 -171.07(19) . . . . ?
O21 C71 C72 C73 -103.7(2) . . . . ?
C95 C71 C72 C73 74.8(2) . . . . ?
O21 C71 C72 C97 133.3(2) . . . . ?
C95 C71 C72 C97 -48.2(2) . . . . ?
C56 C57 C58 O20 142.2(2) . . . . ?
C70 C57 C58 O20 21.4(3) . . . . ?
C69 C57 C58 O20 -97.7(2) . . . . ?
C56 C57 C58 C59 -40.2(3) . . . . ?
C70 C57 C58 C59 -160.92(19) . . . . ?
C69 C57 C58 C59 79.9(2) . . . . ?
O9 C21 C20 C19 0.9(3) . . . . ?
C22 C21 C20 C19 -179.70(17) . . . . ?
O8 C18 C19 C20 -29.2(3) . . . . ?
C17 C18 C19 C20 151.55(18) . . . . ?
C21 C20 C19 C18 -73.3(2) . . . . ?
O3 C6 C7 C8 114.8(2) . . . . ?
C5 C6 C7 C8 -66.8(2) . . . . ?
O3 C6 C7 C29 -1.9(3) . . . . ?
C5 C6 C7 C29 176.4(2) . . . . ?
O3 C6 C7 C28 -123.5(2) . . . . ?
C5 C6 C7 C28 54.8(3) . . . . ?
C62 C37 C36 O11 -128.9(2) . . . . ?
C61 C37 C36 O11 -7.0(3) . . . . ?
C38 C37 C36 O11 111.1(2) . . . . ?
C62 C37 C36 C60 51.0(2) . . . . ?
C61 C37 C36 C60 172.93(18) . . . . ?
C38 C37 C36 C60 -69.0(2) . . . . ?
C29 C7 C8 O4 97.4(2) . . . . ?
C28 C7 C8 O4 -142.0(2) . . . . ?
C6 C7 C8 O4 -21.3(3) . . . . ?
C29 C7 C8 C9 -79.6(2) . . . . ?
C28 C7 C8 C9 41.0(3) . . . . ?
C6 C7 C8 C9 161.68(19) . . . . ?
C103 C87 C88 O28 120.6(2) . . . . ?
C102 C87 C88 O28 -0.5(3) . . . . ?
C86 C87 C88 O28 -119.9(2) . . . . ?
C103 C87 C88 C89 -58.5(2) . . . . ?
C102 C87 C88 C89 -179.62(18) . . . . ?
C86 C87 C88 C89 61.0(2) . . . . ?
O16 C48 C49 C50 -30.9(3) . . . . ?
C47 C48 C49 C50 151.69(19) . . . . ?
O23 C76 C77 C98 151.5(2) . . . . ?
C75 C76 C77 C98 -31.3(3) . . . . ?
O23 C76 C77 C78 30.4(3) . . . . ?
C75 C76 C77 C78 -152.40(19) . . . . ?
O23 C76 C77 C99 -86.3(2) . . . . ?
C75 C76 C77 C99 90.9(2) . . . . ?
O24 C78 C77 C98 116.1(2) . . . . ?
C79 C78 C77 C98 -63.9(3) . . . . ?
O24 C78 C77 C76 -119.7(2) . . . . ?
C79 C78 C77 C76 60.3(2) . . . . ?
O24 C78 C77 C99 -5.2(3) . . . . ?
C79 C78 C77 C99 174.9(2) . . . . ?
O13 C41 C40 C39 4.0(3) . . . . ?
C42 C41 C40 C39 -176.46(18) . . . . ?
O12 C38 C39 C40 -15.5(3) . . . . ?
C37 C38 C39 C40 166.26(18) . . . . ?
C41 C40 C39 C38 -67.6(2) . . . . ?
O3 C6 C5 C4 -4.4(3) . . . . ?
C7 C6 C5 C4 177.34(18) . . . . ?
C3 C4 C5 C6 69.8(2) . . . . ?
O31 C106 C130 C129 -9.1(3) . . . . ?
C107 C106 C130 C129 173.89(18) . . . . ?
O27 C86 C85 C84 23.4(3) . . . . ?
C87 C86 C85 C84 -155.65(18) . . . . ?
C83 C84 C85 C86 167.92(17) . . . . ?
O20 C58 C59 C60 -7.6(3) . . . . ?
C57 C58 C59 C60 174.81(18) . . . . ?
O33 C111 C112 C133 117.9(2) . . . . ?
C110 C111 C112 C133 -60.7(2) . . . . ?
O33 C111 C112 C134 -3.1(3) . . . . ?
C110 C111 C112 C134 178.33(18) . . . . ?
O33 C111 C112 C113 -122.0(2) . . . . ?
C110 C111 C112 C113 59.4(2) . . . . ?
O34 C113 C112 C133 3.1(3) . . . . ?
C114 C113 C112 C133 -177.46(18) . . . . ?
O34 C113 C112 C134 123.8(2) . . . . ?
C114 C113 C112 C134 -56.7(2) . . . . ?
O34 C113 C112 C111 -116.2(2) . . . . ?
C114 C113 C112 C111 63.3(2) . . . . ?
O7 C16 C17 C33 129.7(2) . . . . ?
C15 C16 C17 C33 -50.1(3) . . . . ?
O7 C16 C17 C32 8.4(3) . . . . ?
C15 C16 C17 C32 -171.4(2) . . . . ?
O7 C16 C17 C18 -109.1(2) . . . . ?
C15 C16 C17 C18 71.1(2) . . . . ?
O8 C18 C17 C33 -21.5(3) . . . . ?
C19 C18 C17 C33 157.83(19) . . . . ?
O8 C18 C17 C32 97.5(2) . . . . ?
C19 C18 C17 C32 -83.2(2) . . . . ?
O8 C18 C17 C16 -143.5(2) . . . . ?
C19 C18 C17 C16 35.8(2) . . . . ?
O21 C71 C95 C94 25.2(3) . . . . ?
C72 C71 C95 C94 -153.37(18) . . . . ?
O31 C106 C107 C131 1.8(3) . . . . ?
C130 C106 C107 C131 178.9(2) . . . . ?
O31 C106 C107 C132 -118.6(2) . . . . ?
C130 C106 C107 C132 58.4(2) . . . . ?
O31 C106 C107 C108 121.7(2) . . . . ?
C130 C106 C107 C108 -61.3(2) . . . . ?
O32 C108 C107 C131 -125.1(2) . . . . ?
C109 C108 C107 C131 56.0(3) . . . . ?
O32 C108 C107 C132 -4.8(3) . . . . ?
C109 C108 C107 C132 176.28(19) . . . . ?
O32 C108 C107 C106 115.1(2) . . . . ?
C109 C108 C107 C106 -63.7(2) . . . . ?
O11 C36 C60 C59 -21.6(3) . . . . ?
C37 C36 C60 C59 158.51(18) . . . . ?
C58 C59 C60 C36 -171.65(18) . . . . ?
O29 C91 C92 C104 -133.7(2) . . . . ?
C90 C91 C92 C104 48.3(3) . . . . ?
O29 C91 C92 C105 -12.7(3) . . . . ?
C90 C91 C92 C105 169.3(2) . . . . ?
O29 C91 C92 C93 106.9(2) . . . . ?
C90 C91 C92 C93 -71.1(2) . . . . ?
O30 C93 C92 C104 1.9(3) . . . . ?
C94 C93 C92 C104 179.7(2) . . . . ?
O30 C93 C92 C91 122.3(2) . . . . ?
C94 C93 C92 C91 -59.9(2) . . . . ?
O30 C93 C92 C105 -118.4(2) . . . . ?
C94 C93 C92 C105 59.4(3) . . . . ?
O35 C116 C115 C114 -1.3(3) . . . . ?
C117 C116 C115 C114 175.51(18) . . . . ?
O17 C51 C52 C68 -6.2(3) . . . . ?
C50 C51 C52 C68 173.01(19) . . . . ?
O17 C51 C52 C67 -127.9(2) . . . . ?
C50 C51 C52 C67 51.3(3) . . . . ?
O17 C51 C52 C53 112.6(2) . . . . ?
C50 C51 C52 C53 -68.2(2) . . . . ?
O18 C53 C52 C68 -107.8(2) . . . . ?
C54 C53 C52 C68 73.7(2) . . . . ?
O18 C53 C52 C67 12.3(3) . . . . ?
C54 C53 C52 C67 -166.14(19) . . . . ?
O18 C53 C52 C51 132.0(2) . . . . ?
C54 C53 C52 C51 -46.4(2) . . . . ?
O18 C53 C54 C55 31.2(3) . . . . ?
C52 C53 C54 C55 -150.37(19) . . . . ?
O36 C118 C117 C135 4.5(3) . . . . ?
C119 C118 C117 C135 -175.3(2) . . . . ?
O36 C118 C117 C116 -112.4(2) . . . . ?
C119 C118 C117 C116 67.8(2) . . . . ?
O36 C118 C117 C136 126.3(2) . . . . ?
C119 C118 C117 C136 -53.5(3) . . . . ?
O35 C116 C117 C118 -138.2(2) . . . . ?
C115 C116 C117 C118 44.9(3) . . . . ?
O35 C116 C117 C135 101.8(3) . . . . ?
C115 C116 C117 C135 -75.1(2) . . . . ?
O35 C116 C117 C136 -16.8(3) . . . . ?
C115 C116 C117 C136 166.3(2) . . . . ?
O34 C113 C114 C115 27.6(3) . . . . ?
C112 C113 C114 C115 -151.92(18) . . . . ?
C116 C115 C114 C113 169.16(18) . . . . ?
O39 C126 C127 C139 153.5(2) . . . . ?
C125 C126 C127 C139 -28.6(3) . . . . ?
O39 C126 C127 C128 32.9(3) . . . . ?
C125 C126 C127 C128 -149.2(2) . . . . ?
O39 C126 C127 C140 -83.8(3) . . . . ?
C125 C126 C127 C140 94.1(3) . . . . ?
O40 C128 C127 C139 130.5(2) . . . . ?
C129 C128 C127 C139 -51.3(3) . . . . ?
O40 C128 C127 C126 -106.6(2) . . . . ?
C129 C128 C127 C126 71.5(2) . . . . ?
O40 C128 C127 C140 7.1(3) . . . . ?
C129 C128 C127 C140 -174.8(2) . . . . ?
O6 C13 C14 C15 35.4(3) . . . . ?
C12 C13 C14 C15 -147.5(2) . . . . ?
O17 C51 C50 C49 -21.9(3) . . . . ?
C52 C51 C50 C49 158.87(18) . . . . ?
C48 C49 C50 C51 169.78(18) . . . . ?
C64 C42 C43 O14 136.0(2) . . . . ?
C41 C42 C43 O14 14.2(3) . . . . ?
C63 C42 C43 O14 -103.2(2) . . . . ?
C64 C42 C43 C44 -48.1(3) . . . . ?
C41 C42 C43 C44 -169.9(3) . . . . ?
C63 C42 C43 C44 72.8(3) . . . . ?
O33 C111 C110 C109 15.4(3) . . . . ?
C112 C111 C110 C109 -165.97(18) . . . . ?
O16 C48 C47 C66 -116.8(2) . . . . ?
C49 C48 C47 C66 60.7(3) . . . . ?
O16 C48 C47 C65 5.0(3) . . . . ?
C49 C48 C47 C65 -177.54(19) . . . . ?
O16 C48 C47 C46 123.3(2) . . . . ?
C49 C48 C47 C46 -59.3(2) . . . . ?
O7 C16 C15 C14 28.6(3) . . . . ?
C17 C16 C15 C14 -151.57(19) . . . . ?
C13 C14 C15 C16 -169.77(19) . . . . ?
O30 C93 C94 C95 -6.0(3) . . . . ?
C92 C93 C94 C95 176.20(18) . . . . ?
C71 C95 C94 C93 -77.0(2) . . . . ?
O6 C13 C12 C31 2.1(3) . . . . ?
C14 C13 C12 C31 -175.1(2) . . . . ?
O6 C13 C12 C11 -114.7(2) . . . . ?
C14 C13 C12 C11 68.1(2) . . . . ?
O6 C13 C12 C30 123.2(2) . . . . ?
C14 C13 C12 C30 -54.0(3) . . . . ?
O5 C11 C12 C31 -105.9(2) . . . . ?
C10 C11 C12 C31 69.1(2) . . . . ?
O5 C11 C12 C13 12.9(3) . . . . ?
C10 C11 C12 C13 -172.16(19) . . . . ?
O5 C11 C12 C30 132.1(2) . . . . ?
C10 C11 C12 C30 -52.9(3) . . . . ?
O19 C56 C55 C54 -8.2(3) . . . . ?
C57 C56 C55 C54 173.72(18) . . . . ?
C53 C54 C55 C56 72.8(2) . . . . ?
O40 C128 C129 C130 31.1(3) . . . . ?
C127 C128 C129 C130 -147.02(19) . . . . ?
C106 C130 C129 C128 -77.9(2) . . . . ?
O32 C108 C109 C110 14.3(3) . . . . ?
C107 C108 C109 C110 -166.78(18) . . . . ?
C111 C110 C109 C108 67.4(2) . . . . ?
O37 C121 C122 C138 116.5(3) . . . . ?
C120 C121 C122 C138 -63.9(3) . . . . ?
O37 C121 C122 C137 -4.8(3) . . . . ?
C120 C121 C122 C137 174.8(2) . . . . ?
O37 C121 C122 C123 -120.1(2) . . . . ?
C120 C121 C122 C123 59.5(3) . . . . ?
O38 C123 C122 C138 154.2(2) . . . . ?
C124 C123 C122 C138 -29.2(3) . . . . ?
O38 C123 C122 C137 -84.0(3) . . . . ?
C124 C123 C122 C137 92.6(3) . . . . ?
O38 C123 C122 C121 33.5(3) . . . . ?
C124 C123 C122 C121 -149.9(2) . . . . ?
O28 C88 C89 C90 16.7(3) . . . . ?
C87 C88 C89 C90 -164.25(18) . . . . ?
O22 C73 C74 C75 -16.9(3) . . . . ?
C72 C73 C74 C75 165.18(19) . . . . ?
C66 C47 C46 O15 17.2(3) . . . . ?
C48 C47 C46 O15 136.5(2) . . . . ?
C65 C47 C46 O15 -103.2(3) . . . . ?
C66 C47 C46 C45 -165.1(2) . . . . ?
C48 C47 C46 C45 -45.8(3) . . . . ?
C65 C47 C46 C45 74.5(3) . . . . ?
O5 C11 C10 C9 -27.5(3) . . . . ?
C12 C11 C10 C9 157.6(2) . . . . ?
O29 C91 C90 C89 11.8(3) . . . . ?
C92 C91 C90 C89 -170.22(19) . . . . ?
C88 C89 C90 C91 67.0(3) . . . . ?
O23 C76 C75 C74 -19.9(3) . . . . ?
C77 C76 C75 C74 162.95(19) . . . . ?
C73 C74 C75 C76 -60.9(3) . . . . ?
O25 C81 C80 C79 2.4(3) . . . . ?
C82 C81 C80 C79 -178.82(19) . . . . ?
C11 C10 C9 C8 -60.6(3) . . . . ?
O4 C8 C9 C10 -0.8(3) . . . . ?
C7 C8 C9 C10 176.25(19) . . . . ?
O24 C78 C79 C80 -12.6(3) . . . . ?
C77 C78 C79 C80 167.3(2) . . . . ?
C81 C80 C79 C78 -67.4(3) . . . . ?
O36 C118 C119 C120 0.5(3) . . . . ?
C117 C118 C119 C120 -179.7(2) . . . . ?
O39 C126 C125 C124 -11.3(3) . . . . ?
C127 C126 C125 C124 170.8(2) . . . . ?
C118 C119 C120 C121 -71.4(3) . . . . ?
O37 C121 C120 C119 -12.2(4) . . . . ?
C122 C121 C120 C119 168.2(2) . . . . ?
O38 C123 C124 C125 -18.3(3) . . . . ?
C122 C123 C124 C125 165.1(2) . . . . ?
C126 C125 C124 C123 -61.2(3) . . . . ?
O15 C46 C45 C44 -3.7(4) . . . . ?
C47 C46 C45 C44 178.5(2) . . . . ?
O14 C43 C44 C45 -7.9(5) . . . . ?
C42 C43 C44 C45 176.1(3) . . . . ?
C46 C45 C44 C43 -65.9(4) . . . . ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_compound_6
_database_code_depnum_ccdc_archive 'CCDC 2141344'
loop_
_audit_author_name
_audit_author_address
'Yasuhide Inokuma'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-01-11 deposited with the CCDC.	2022-02-09 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         'C42 H60 O12, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H64 Cl4 O12'
_chemical_formula_weight         926.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   21.2562(7)
_cell_length_b                   11.1760(3)
_cell_length_c                   22.0433(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.739(4)
_cell_angle_gamma                90
_cell_volume                     4793.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    30051
_cell_measurement_theta_min      2.1380
_cell_measurement_theta_max      29.1100

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.304
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_T_min  0.58103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64718
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10420
_reflns_number_gt                8860
_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       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0601P)²+4.1989P] 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         10420
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.58626(8) 0.77883(15) 0.90926(7) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.64514(8) 0.80595(15) 0.88718(8) 0.0195(3) Uani 1 1 d . . . . .
C3 C 0.62757(8) 0.74575(15) 0.81958(8) 0.0197(3) Uani 1 1 d . . . . .
C4 C 0.56407(9) 0.79133(15) 0.76318(8) 0.0213(3) Uani 1 1 d . . . . .
H1 H 0.574185 0.871023 0.749646 0.026 Uiso 1 1 calc R U . . .
H2 H 0.527055 0.801615 0.779182 0.026 Uiso 1 1 calc R U . . .
C5 C 0.53821(9) 0.70998(16) 0.70295(8) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.536901 0.626800 0.717839 0.027 Uiso 1 1 calc R U . . .
H4 H 0.490570 0.733351 0.674060 0.027 Uiso 1 1 calc R U . . .
C6 C 0.58118(10) 0.71308(15) 0.66279(8) 0.0251(4) Uani 1 1 d . . . . .
C7 C 0.56258(11) 0.62076(16) 0.60615(9) 0.0286(4) Uani 1 1 d . . . . .
C8 C 0.57332(9) 0.49447(15) 0.63611(8) 0.0224(3) Uani 1 1 d . . . . .
C9 C 0.64338(9) 0.46736(16) 0.68937(9) 0.0269(4) Uani 1 1 d . . . . .
H5 H 0.650122 0.515934 0.729064 0.032 Uiso 1 1 calc R U . . .
H6 H 0.678898 0.491519 0.673424 0.032 Uiso 1 1 calc R U . . .
C10 C 0.65345(9) 0.33679(16) 0.70892(9) 0.0249(4) Uani 1 1 d . . . . .
H7 H 0.698540 0.326536 0.746576 0.030 Uiso 1 1 calc R U . . .
H8 H 0.617322 0.311637 0.723835 0.030 Uiso 1 1 calc R U . . .
C11 C 0.65054(8) 0.25771(15) 0.65235(8) 0.0189(3) Uani 1 1 d . . . . .
C12 C 0.64059(8) 0.12261(15) 0.65941(8) 0.0203(3) Uani 1 1 d . . . . .
C13 C 0.56465(8) 0.10839(14) 0.64838(8) 0.0193(3) Uani 1 1 d . . . . .
C14 C 0.51189(9) 0.12518(18) 0.57849(9) 0.0271(4) Uani 1 1 d . . . . .
H9 H 0.517492 0.061003 0.550106 0.032 Uiso 1 1 calc R U . . .
H10 H 0.520228 0.202690 0.561267 0.032 Uiso 1 1 calc R U . . .
C15 C 0.43890(9) 0.12286(17) 0.57393(9) 0.0275(4) Uani 1 1 d . . . . .
H11 H 0.435041 0.179232 0.606911 0.033 Uiso 1 1 calc R U . . .
H12 H 0.407413 0.150718 0.529378 0.033 Uiso 1 1 calc R U . . .
C16 C 0.41673(8) 0.00016(15) 0.58593(8) 0.0195(3) Uani 1 1 d . . . . .
C17 C 0.34967(8) -0.00875(15) 0.59681(8) 0.0194(3) Uani 1 1 d . . . . .
C18 C 0.36542(8) 0.04927(15) 0.66503(8) 0.0200(3) Uani 1 1 d . . . . .
C19 C 0.40804(10) -0.02338(17) 0.72476(8) 0.0283(4) Uani 1 1 d . . . . .
H13 H 0.450462 -0.049260 0.720186 0.034 Uiso 1 1 calc R U . . .
H14 H 0.382046 -0.096220 0.725928 0.034 Uiso 1 1 calc R U . . .
C20 C 0.42784(9) 0.04265(19) 0.78980(8) 0.0281(4) Uani 1 1 d . . . . .
H15 H 0.465011 -0.002005 0.824920 0.034 Uiso 1 1 calc R U . . .
H16 H 0.446096 0.122415 0.785845 0.034 Uiso 1 1 calc R U . . .
C21 C 0.36839(9) 0.05847(15) 0.81028(8) 0.0212(3) Uani 1 1 d . . . . .
C22 C 0.38378(9) 0.12673(16) 0.87548(8) 0.0236(4) Uani 1 1 d . . . . .
C23 C 0.39779(9) 0.25855(16) 0.86538(8) 0.0218(3) Uani 1 1 d . . . . .
C24 C 0.34085(10) 0.32681(16) 0.81198(9) 0.0284(4) Uani 1 1 d . . . . .
H17 H 0.297297 0.313180 0.817238 0.034 Uiso 1 1 calc R U . . .
H18 H 0.335084 0.294985 0.768139 0.034 Uiso 1 1 calc R U . . .
C25 C 0.35429(10) 0.46036(16) 0.81360(9) 0.0276(4) Uani 1 1 d . . . . .
H19 H 0.398671 0.473866 0.809975 0.033 Uiso 1 1 calc R U . . .
H20 H 0.317786 0.498124 0.774690 0.033 Uiso 1 1 calc R U . . .
C26 C 0.35642(8) 0.52014(15) 0.87573(9) 0.0227(3) Uani 1 1 d . . . . .
C27 C 0.37388(9) 0.65503(16) 0.88339(10) 0.0271(4) Uani 1 1 d . . . . .
C28 C 0.44119(9) 0.67329(16) 0.87385(9) 0.0256(4) Uani 1 1 d . . . . .
C29 C 0.50632(9) 0.63094(18) 0.92913(9) 0.0284(4) Uani 1 1 d . . . . .
H21 H 0.501660 0.544788 0.936931 0.034 Uiso 1 1 calc R U . . .
H22 H 0.512254 0.674467 0.970194 0.034 Uiso 1 1 calc R U . . .
C30 C 0.57033(9) 0.64887(17) 0.91534(10) 0.0271(4) Uani 1 1 d . . . . .
H23 H 0.610071 0.611908 0.951631 0.033 Uiso 1 1 calc R U . . .
H24 H 0.564019 0.606978 0.873714 0.033 Uiso 1 1 calc R U . . .
C31 C 0.65220(10) 0.94106(17) 0.88111(9) 0.0297(4) Uani 1 1 d . . . . .
H25 H 0.662492 0.978937 0.924158 0.044 Uiso 1 1 calc R U . . .
H26 H 0.609079 0.973403 0.848288 0.044 Uiso 1 1 calc R U . . .
H27 H 0.689570 0.957468 0.866988 0.044 Uiso 1 1 calc R U . . .
C32 C 0.71164(9) 0.75389(19) 0.93932(9) 0.0281(4) Uani 1 1 d . . . . .
H28 H 0.750461 0.776040 0.928382 0.042 Uiso 1 1 calc R U . . .
H29 H 0.707977 0.666524 0.939842 0.042 Uiso 1 1 calc R U . . .
H30 H 0.719007 0.785835 0.983069 0.042 Uiso 1 1 calc R U . . .
C33 C 0.48709(13) 0.63825(18) 0.55816(9) 0.0403(5) Uani 1 1 d . . . . .
H31 H 0.457061 0.616258 0.580406 0.061 Uiso 1 1 calc R U . . .
H32 H 0.476755 0.587385 0.519101 0.061 Uiso 1 1 calc R U . . .
H33 H 0.479350 0.722257 0.544389 0.061 Uiso 1 1 calc R U . . .
C34 C 0.61013(15) 0.6369(2) 0.56969(12) 0.0483(6) Uani 1 1 d . . . . .
H34 H 0.599642 0.712940 0.545502 0.072 Uiso 1 1 calc R U . . .
H35 H 0.603041 0.570841 0.538380 0.072 Uiso 1 1 calc R U . . .
H36 H 0.658086 0.637239 0.601898 0.072 Uiso 1 1 calc R U . . .
C35 C 0.65648(10) 0.05343(16) 0.60701(10) 0.0287(4) Uani 1 1 d . . . . .
H37 H 0.705775 0.058459 0.617403 0.043 Uiso 1 1 calc R U . . .
H38 H 0.630476 0.088303 0.563195 0.043 Uiso 1 1 calc R U . . .
H39 H 0.643318 -0.030616 0.607001 0.043 Uiso 1 1 calc R U . . .
C36 C 0.68763(10) 0.08016(18) 0.72887(10) 0.0306(4) Uani 1 1 d . . . . .
H40 H 0.684218 -0.006976 0.731485 0.046 Uiso 1 1 calc R U . . .
H41 H 0.673618 0.117962 0.761586 0.046 Uiso 1 1 calc R U . . .
H42 H 0.735219 0.102291 0.738055 0.046 Uiso 1 1 calc R U . . .
C37 C 0.32974(10) -0.14057(17) 0.59626(10) 0.0287(4) Uani 1 1 d . . . . .
H43 H 0.288543 -0.146692 0.605659 0.043 Uiso 1 1 calc R U . . .
H44 H 0.367603 -0.184237 0.630177 0.043 Uiso 1 1 calc R U . . .
H45 H 0.320315 -0.175129 0.552600 0.043 Uiso 1 1 calc R U . . .
C38 C 0.29229(9) 0.05959(18) 0.54177(9) 0.0273(4) Uani 1 1 d . . . . .
H46 H 0.289295 0.032074 0.498475 0.041 Uiso 1 1 calc R U . . .
H47 H 0.302484 0.145455 0.546382 0.041 Uiso 1 1 calc R U . . .
H48 H 0.248417 0.044920 0.545267 0.041 Uiso 1 1 calc R U . . .
C39 C 0.44717(11) 0.07143(19) 0.93054(9) 0.0339(4) Uani 1 1 d . . . . .
H49 H 0.487871 0.086707 0.921325 0.051 Uiso 1 1 calc R U . . .
H50 H 0.440500 -0.015076 0.932249 0.051 Uiso 1 1 calc R U . . .
H51 H 0.453620 0.107318 0.973202 0.051 Uiso 1 1 calc R U . . .
C40 C 0.32166(12) 0.1194(2) 0.89403(11) 0.0387(5) Uani 1 1 d . . . . .
H52 H 0.328199 0.174762 0.930575 0.058 Uiso 1 1 calc R U . . .
H53 H 0.317201 0.037625 0.907807 0.058 Uiso 1 1 calc R U . . .
H54 H 0.279902 0.141266 0.855570 0.058 Uiso 1 1 calc R U . . .
C41 C 0.31480(10) 0.72158(19) 0.82886(13) 0.0441(6) Uani 1 1 d . . . . .
H55 H 0.271141 0.700224 0.831258 0.066 Uiso 1 1 calc R U . . .
H56 H 0.313407 0.698916 0.785389 0.066 Uiso 1 1 calc R U . . .
H57 H 0.322152 0.808069 0.835136 0.066 Uiso 1 1 calc R U . . .
C42 C 0.38175(11) 0.69818(19) 0.95215(12) 0.0396(5) Uani 1 1 d . . . . .
H58 H 0.398541 0.780853 0.958840 0.059 Uiso 1 1 calc R U . . .
H59 H 0.414632 0.646758 0.986225 0.059 Uiso 1 1 calc R U . . .
H60 H 0.337098 0.694506 0.955302 0.059 Uiso 1 1 calc R U . . .
O1 O 0.55606(7) 0.85870(12) 0.92286(6) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.66205(7) 0.66509(13) 0.81263(6) 0.0319(3) Uani 1 1 d . . . . .
O3 O 0.62604(9) 0.78607(13) 0.67272(7) 0.0404(4) Uani 1 1 d . . . . .
O4 O 0.52780(6) 0.42063(11) 0.61784(6) 0.0269(3) Uani 1 1 d . . . . .
O5 O 0.65498(7) 0.29862(11) 0.60357(7) 0.0283(3) Uani 1 1 d . . . . .
O6 O 0.54777(6) 0.08962(12) 0.69385(6) 0.0273(3) Uani 1 1 d . . . . .
O7 O 0.44941(7) -0.08753(12) 0.58568(7) 0.0312(3) Uani 1 1 d . . . . .
O8 O 0.34715(7) 0.14989(11) 0.66977(6) 0.0285(3) Uani 1 1 d . . . . .
O9 O 0.31254(7) 0.01713(12) 0.77815(6) 0.0304(3) Uani 1 1 d . . . . .
O10 O 0.45251(6) 0.30477(12) 0.89805(6) 0.0290(3) Uani 1 1 d . . . . .
O11 O 0.34322(7) 0.46696(11) 0.91675(7) 0.0305(3) Uani 1 1 d . . . . .
O12 O 0.44124(7) 0.71704(15) 0.82383(7) 0.0406(4) Uani 1 1 d . . . . .
C43 C 0.57483(13) 0.2766(2) 0.84092(13) 0.0511(6) Uani 1 1 d . . . . .
H61 H 0.555585 0.257042 0.873829 0.061 Uiso 1 1 calc R U . . .
H62 H 0.577102 0.201578 0.817974 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl 0.52013(3) 0.37808(6) 0.78286(3) 0.05039(16) Uani 1 1 d . . . . .
Cl2 Cl 0.65795(4) 0.33405(10) 0.88212(4) 0.0831(3) Uani 1 1 d . . . . .
C44 C 0.36659(12) 0.4171(2) 0.61401(13) 0.0455(5) Uani 1 1 d . . . . .
H63 H 0.408744 0.409295 0.605534 0.055 Uiso 1 1 calc R U . . .
H64 H 0.362400 0.344262 0.637665 0.055 Uiso 1 1 calc R U . . .
Cl3 Cl 0.29519(4) 0.42722(9) 0.53823(4) 0.0748(2) Uani 1 1 d . . . . .
Cl4 Cl 0.37444(3) 0.54331(6) 0.66480(3) 0.05100(16) 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 O1 1.206(2) . ?
C1 C30 1.510(2) . ?
C1 C2 1.545(2) . ?
C2 C31 1.529(2) . ?
C2 C32 1.533(2) . ?
C2 C3 1.538(2) . ?
C3 O2 1.210(2) . ?
C3 C4 1.509(2) . ?
C4 C5 1.518(2) . ?
C5 C6 1.507(2) . ?
C6 O3 1.206(2) . ?
C6 C7 1.543(2) . ?
C7 C34 1.534(3) . ?
C7 C8 1.536(2) . ?
C7 C33 1.538(3) . ?
C8 O4 1.211(2) . ?
C8 C9 1.510(3) . ?
C9 C10 1.512(3) . ?
C10 C11 1.509(2) . ?
C11 O5 1.207(2) . ?
C11 C12 1.541(2) . ?
C12 C36 1.528(2) . ?
C12 C35 1.536(2) . ?
C12 C13 1.541(2) . ?
C13 O6 1.211(2) . ?
C13 C14 1.508(2) . ?
C14 C15 1.514(2) . ?
C15 C16 1.508(2) . ?
C16 O7 1.203(2) . ?
C16 C17 1.541(2) . ?
C17 C37 1.532(2) . ?
C17 C38 1.534(2) . ?
C17 C18 1.546(2) . ?
C18 O8 1.208(2) . ?
C18 C19 1.501(2) . ?
C19 C20 1.514(2) . ?
C20 C21 1.514(2) . ?
C21 O9 1.203(2) . ?
C21 C22 1.541(2) . ?
C22 C40 1.534(3) . ?
C22 C39 1.534(2) . ?
C22 C23 1.537(3) . ?
C23 O10 1.210(2) . ?
C23 C24 1.512(2) . ?
C24 C25 1.517(3) . ?
C25 C26 1.508(3) . ?
C26 O11 1.206(2) . ?
C26 C27 1.545(2) . ?
C27 C42 1.534(3) . ?
C27 C41 1.536(3) . ?
C27 C28 1.541(2) . ?
C28 O12 1.207(2) . ?
C28 C29 1.506(2) . ?
C29 C30 1.522(2) . ?
C43 Cl2 1.751(3) . ?
C43 Cl1 1.755(3) . ?
C44 Cl3 1.751(3) . ?
C44 Cl4 1.766(3) . ?

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
O1 C1 C30 121.96(15) . . ?
O1 C1 C2 120.88(15) . . ?
C30 C1 C2 117.13(14) . . ?
C31 C2 C32 110.32(15) . . ?
C31 C2 C3 109.96(14) . . ?
C32 C2 C3 110.57(14) . . ?
C31 C2 C1 110.00(14) . . ?
C32 C2 C1 108.00(13) . . ?
C3 C2 C1 107.94(13) . . ?
O2 C3 C4 122.27(15) . . ?
O2 C3 C2 121.70(15) . . ?
C4 C3 C2 116.01(13) . . ?
C3 C4 C5 114.04(14) . . ?
C6 C5 C4 114.11(15) . . ?
O3 C6 C5 122.06(16) . . ?
O3 C6 C7 121.69(16) . . ?
C5 C6 C7 116.20(16) . . ?
C34 C7 C8 108.55(16) . . ?
C34 C7 C33 110.47(18) . . ?
C8 C7 C33 110.23(16) . . ?
C34 C7 C6 109.69(17) . . ?
C8 C7 C6 108.73(14) . . ?
C33 C7 C6 109.14(15) . . ?
O4 C8 C9 121.86(16) . . ?
O4 C8 C7 121.52(16) . . ?
C9 C8 C7 116.62(15) . . ?
C8 C9 C10 113.42(14) . . ?
C11 C10 C9 112.05(15) . . ?
O5 C11 C10 121.51(16) . . ?
O5 C11 C12 121.62(15) . . ?
C10 C11 C12 116.86(14) . . ?
C36 C12 C35 110.11(15) . . ?
C36 C12 C13 110.33(14) . . ?
C35 C12 C13 111.28(14) . . ?
C36 C12 C11 110.13(14) . . ?
C35 C12 C11 109.66(14) . . ?
C13 C12 C11 105.23(13) . . ?
O6 C13 C14 121.38(15) . . ?
O6 C13 C12 121.85(15) . . ?
C14 C13 C12 116.69(14) . . ?
C13 C14 C15 112.73(14) . . ?
C16 C15 C14 112.84(15) . . ?
O7 C16 C15 121.24(15) . . ?
O7 C16 C17 121.35(15) . . ?
C15 C16 C17 117.40(14) . . ?
C37 C17 C38 110.09(14) . . ?
C37 C17 C16 109.34(14) . . ?
C38 C17 C16 109.61(13) . . ?
C37 C17 C18 111.23(14) . . ?
C38 C17 C18 110.65(14) . . ?
C16 C17 C18 105.83(13) . . ?
O8 C18 C19 121.96(15) . . ?
O8 C18 C17 121.57(15) . . ?
C19 C18 C17 116.38(14) . . ?
C18 C19 C20 113.99(15) . . ?
C21 C20 C19 113.10(16) . . ?
O9 C21 C20 121.59(16) . . ?
O9 C21 C22 121.85(15) . . ?
C20 C21 C22 116.53(15) . . ?
C40 C22 C39 110.11(16) . . ?
C40 C22 C23 109.11(15) . . ?
C39 C22 C23 109.94(15) . . ?
C40 C22 C21 109.88(16) . . ?
C39 C22 C21 109.11(14) . . ?
C23 C22 C21 108.67(13) . . ?
O10 C23 C24 121.64(17) . . ?
O10 C23 C22 121.26(16) . . ?
C24 C23 C22 117.09(15) . . ?
C23 C24 C25 113.20(15) . . ?
C26 C25 C24 113.19(15) . . ?
O11 C26 C25 122.12(16) . . ?
O11 C26 C27 121.13(17) . . ?
C25 C26 C27 116.72(15) . . ?
C42 C27 C41 110.52(18) . . ?
C42 C27 C28 110.80(15) . . ?
C41 C27 C28 109.90(16) . . ?
C42 C27 C26 109.91(15) . . ?
C41 C27 C26 107.58(15) . . ?
C28 C27 C26 108.03(14) . . ?
O12 C28 C29 121.88(16) . . ?
O12 C28 C27 121.39(17) . . ?
C29 C28 C27 116.72(15) . . ?
C28 C29 C30 113.68(15) . . ?
C1 C30 C29 113.26(15) . . ?
Cl2 C43 Cl1 112.03(15) . . ?
Cl3 C44 Cl4 112.19(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
O1 C1 C2 C31 -4.4(2) . . . . ?
C30 C1 C2 C31 177.80(15) . . . . ?
O1 C1 C2 C32 116.07(17) . . . . ?
C30 C1 C2 C32 -61.76(19) . . . . ?
O1 C1 C2 C3 -124.36(16) . . . . ?
C30 C1 C2 C3 57.81(18) . . . . ?
C31 C2 C3 O2 125.09(18) . . . . ?
C32 C2 C3 O2 3.0(2) . . . . ?
C1 C2 C3 O2 -114.91(18) . . . . ?
C31 C2 C3 C4 -56.30(19) . . . . ?
C32 C2 C3 C4 -178.37(14) . . . . ?
C1 C2 C3 C4 63.70(18) . . . . ?
O2 C3 C4 C5 13.7(2) . . . . ?
C2 C3 C4 C5 -164.85(14) . . . . ?
C3 C4 C5 C6 -74.18(19) . . . . ?
C4 C5 C6 O3 -9.8(3) . . . . ?
C4 C5 C6 C7 172.65(15) . . . . ?
O3 C6 C7 C34 1.6(3) . . . . ?
C5 C6 C7 C34 179.16(17) . . . . ?
O3 C6 C7 C8 120.2(2) . . . . ?
C5 C6 C7 C8 -62.3(2) . . . . ?
O3 C6 C7 C33 -119.5(2) . . . . ?
C5 C6 C7 C33 58.0(2) . . . . ?
C34 C7 C8 O4 -115.4(2) . . . . ?
C33 C7 C8 O4 5.7(2) . . . . ?
C6 C7 C8 O4 125.34(18) . . . . ?
C34 C7 C8 C9 64.6(2) . . . . ?
C33 C7 C8 C9 -174.25(15) . . . . ?
C6 C7 C8 C9 -54.7(2) . . . . ?
O4 C8 C9 C10 8.8(2) . . . . ?
C7 C8 C9 C10 -171.22(15) . . . . ?
C8 C9 C10 C11 63.9(2) . . . . ?
C9 C10 C11 O5 15.1(2) . . . . ?
C9 C10 C11 C12 -164.07(14) . . . . ?
O5 C11 C12 C36 136.03(17) . . . . ?
C10 C11 C12 C36 -44.82(19) . . . . ?
O5 C11 C12 C35 14.7(2) . . . . ?
C10 C11 C12 C35 -166.14(14) . . . . ?
O5 C11 C12 C13 -105.07(17) . . . . ?
C10 C11 C12 C13 74.08(17) . . . . ?
C36 C12 C13 O6 13.7(2) . . . . ?
C35 C12 C13 O6 136.23(17) . . . . ?
C11 C12 C13 O6 -105.07(18) . . . . ?
C36 C12 C13 C14 -169.29(15) . . . . ?
C35 C12 C13 C14 -46.8(2) . . . . ?
C11 C12 C13 C14 71.94(18) . . . . ?
O6 C13 C14 C15 3.3(2) . . . . ?
C12 C13 C14 C15 -173.75(15) . . . . ?
C13 C14 C15 C16 -70.3(2) . . . . ?
C14 C15 C16 O7 -13.7(2) . . . . ?
C14 C15 C16 C17 167.73(14) . . . . ?
O7 C16 C17 C37 -8.1(2) . . . . ?
C15 C16 C17 C37 170.45(15) . . . . ?
O7 C16 C17 C38 -128.85(17) . . . . ?
C15 C16 C17 C38 49.69(19) . . . . ?
O7 C16 C17 C18 111.80(17) . . . . ?
C15 C16 C17 C18 -69.65(17) . . . . ?
C37 C17 C18 O8 -140.07(17) . . . . ?
C38 C17 C18 O8 -17.4(2) . . . . ?
C16 C17 C18 O8 101.28(18) . . . . ?
C37 C17 C18 C19 43.4(2) . . . . ?
C38 C17 C18 C19 166.07(15) . . . . ?
C16 C17 C18 C19 -75.27(18) . . . . ?
O8 C18 C19 C20 -2.4(3) . . . . ?
C17 C18 C19 C20 174.13(15) . . . . ?
C18 C19 C20 C21 73.2(2) . . . . ?
C19 C20 C21 O9 2.9(2) . . . . ?
C19 C20 C21 C22 -179.03(15) . . . . ?
O9 C21 C22 C40 6.1(2) . . . . ?
C20 C21 C22 C40 -171.98(16) . . . . ?
O9 C21 C22 C39 126.94(18) . . . . ?
C20 C21 C22 C39 -51.2(2) . . . . ?
O9 C21 C22 C23 -113.18(18) . . . . ?
C20 C21 C22 C23 68.70(18) . . . . ?
C40 C22 C23 O10 121.21(18) . . . . ?
C39 C22 C23 O10 0.4(2) . . . . ?
C21 C22 C23 O10 -118.99(17) . . . . ?
C40 C22 C23 C24 -60.0(2) . . . . ?
C39 C22 C23 C24 179.10(15) . . . . ?
C21 C22 C23 C24 59.75(19) . . . . ?
O10 C23 C24 C25 -11.3(2) . . . . ?
C22 C23 C24 C25 169.94(15) . . . . ?
C23 C24 C25 C26 -64.7(2) . . . . ?
C24 C25 C26 O11 -5.5(2) . . . . ?
C24 C25 C26 C27 176.69(15) . . . . ?
O11 C26 C27 C42 8.4(2) . . . . ?
C25 C26 C27 C42 -173.75(15) . . . . ?
O11 C26 C27 C41 -112.0(2) . . . . ?
C25 C26 C27 C41 65.9(2) . . . . ?
O11 C26 C27 C28 129.41(17) . . . . ?
C25 C26 C27 C28 -52.7(2) . . . . ?
C42 C27 C28 O12 -133.6(2) . . . . ?
C41 C27 C28 O12 -11.2(3) . . . . ?
C26 C27 C28 O12 105.9(2) . . . . ?
C42 C27 C28 C29 47.9(2) . . . . ?
C41 C27 C28 C29 170.38(17) . . . . ?
C26 C27 C28 C29 -72.5(2) . . . . ?
O12 C28 C29 C30 0.0(3) . . . . ?
C27 C28 C29 C30 178.43(16) . . . . ?
O1 C1 C30 C29 9.2(2) . . . . ?
C2 C1 C30 C29 -173.01(14) . . . . ?
C28 C29 C30 C1 64.1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H2 O12 0.99 2.58 3.479(2) 151.7 . yes
C9 H5 O2 0.99 2.42 3.399(2) 169.7 . yes
C10 H8 Cl1 0.99 2.95 3.8236(19) 148.3 . yes
C25 H20 O9 0.99 2.55 3.361(2) 139.6 2_556 yes
C43 H61 O10 0.99 2.51 3.329(3) 139.6 . yes
C44 H63 O4 0.99 2.44 3.394(3) 162.2 . yes
C44 H64 O8 0.99 2.35 3.318(3) 166.5 . yes

_refine_diff_density_max         0.725
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_compound_5_KBAr4
_database_code_depnum_ccdc_archive 'CCDC 2141343'
loop_
_audit_author_name
_audit_author_address
'Yasuhide Inokuma'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-01-11 deposited with the CCDC.	2022-02-09 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         
'C37 H53 K N O10, C24 H16 B Cl4, 0.176(C H Cl3), 1.824(C2 H3 N)'
_chemical_formula_sum            'C64.82 H74.65 B Cl4.53 K N2.82 O10'
_chemical_formula_weight         1263.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   14.3354(3)
_cell_length_b                   15.5230(4)
_cell_length_c                   16.9525(4)
_cell_angle_alpha                107.967(2)
_cell_angle_beta                 106.917(2)
_cell_angle_gamma                102.643(2)
_cell_volume                     3229.71(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    14992
_cell_measurement_theta_min      2.1870
_cell_measurement_theta_max      29.9730

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             1329
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.328
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.74570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            43700
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13182
_reflns_number_gt                10282
_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       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_structure_solution    "SHELXT 2018/2 (sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0698P)²+3.2239P] 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         13182
_refine_ls_number_parameters     807
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9593(2) 0.38640(18) 0.33807(17) 0.0263(5) Uani 1 1 d . . . . .
C2 C 1.0091(2) 0.4663(2) 0.31265(19) 0.0320(6) Uani 1 1 d . . . . .
C3 C 0.9297(2) 0.4571(2) 0.2246(2) 0.0339(6) Uani 1 1 d . . . . .
C4 C 0.9058(2) 0.3721(2) 0.14007(19) 0.0333(6) Uani 1 1 d . . . . .
H1 H 0.879321 0.312022 0.147732 0.040 Uiso 1 1 calc R U . . .
H2 H 0.970351 0.372926 0.129624 0.040 Uiso 1 1 calc R U . . .
C5 C 0.8257(2) 0.3729(2) 0.05843(19) 0.0326(6) Uani 1 1 d . . . . .
H3 H 0.851324 0.434080 0.052208 0.039 Uiso 1 1 calc R U . . .
H4 H 0.817735 0.319598 0.003748 0.039 Uiso 1 1 calc R U . . .
O1 O 0.86604(14) 0.35999(14) 0.31762(13) 0.0324(4) Uani 1 1 d . . . . .
O2 O 0.8885(2) 0.51665(17) 0.22346(16) 0.0545(7) Uani 1 1 d . . . . .
C6 C 0.7212(2) 0.36226(19) 0.06475(17) 0.0261(5) Uani 1 1 d . . . . .
O3 O 0.68985(15) 0.31007(14) 0.09884(13) 0.0319(4) Uani 1 1 d . . . . .
C7 C 0.6518(2) 0.41044(19) 0.02155(17) 0.0254(5) Uani 1 1 d . . . . .
C8 C 0.5663(2) 0.40985(18) 0.05942(17) 0.0254(5) Uani 1 1 d . . . . .
O4 O 0.47615(14) 0.36196(15) 0.01104(13) 0.0332(4) Uani 1 1 d . . . . .
C9 C 0.5965(2) 0.47355(19) 0.15646(18) 0.0277(6) Uani 1 1 d . . . . .
H5 H 0.623196 0.541595 0.164940 0.033 Uiso 1 1 calc R U . . .
H6 H 0.653338 0.459705 0.194339 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5074(2) 0.46040(19) 0.18824(19) 0.0285(6) Uani 1 1 d . . . . .
H7 H 0.530788 0.508658 0.250351 0.034 Uiso 1 1 calc R U . . .
H8 H 0.449716 0.472549 0.149408 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4679(2) 0.36095(18) 0.18648(16) 0.0242(5) Uani 1 1 d . . . . .
O5 O 0.52315(14) 0.31186(14) 0.18894(13) 0.0297(4) Uani 1 1 d . . . . .
C12 C 0.3581(2) 0.32354(19) 0.18221(18) 0.0263(5) Uani 1 1 d . . . . .
C13 C 0.3441(2) 0.22710(19) 0.19334(18) 0.0257(5) Uani 1 1 d . . . . .
O6 O 0.29256(16) 0.15170(14) 0.13022(14) 0.0374(5) Uani 1 1 d . . . . .
C14 C 0.3961(2) 0.2308(2) 0.28631(18) 0.0289(6) Uani 1 1 d . . . . .
H9 H 0.366589 0.265277 0.326874 0.035 Uiso 1 1 calc R U . . .
H10 H 0.471006 0.267590 0.309796 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3826(3) 0.1308(2) 0.2870(2) 0.0346(6) Uani 1 1 d . . . . .
H11 H 0.406677 0.137282 0.350218 0.041 Uiso 1 1 calc R U . . .
H12 H 0.307829 0.092157 0.257689 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4393(2) 0.07775(19) 0.24099(17) 0.0263(5) Uani 1 1 d . . . . .
O7 O 0.50127(15) 0.11634(15) 0.21620(15) 0.0355(5) Uani 1 1 d . . . . .
C17 C 0.4197(2) -0.02877(19) 0.22417(18) 0.0274(6) Uani 1 1 d . . . . .
C18 C 0.5272(2) -0.03993(19) 0.25187(18) 0.0260(5) Uani 1 1 d . . . . .
O8 O 0.55556(16) -0.08588(15) 0.19803(13) 0.0349(4) Uani 1 1 d . . . . .
C19 C 0.5945(2) 0.0080(2) 0.35115(18) 0.0298(6) Uani 1 1 d . . . . .
H13 H 0.567007 -0.029622 0.382116 0.036 Uiso 1 1 calc R U . . .
H14 H 0.590280 0.073078 0.375807 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7078(2) 0.0168(2) 0.37143(19) 0.0305(6) Uani 1 1 d . . . . .
H15 H 0.744587 0.037474 0.436953 0.037 Uiso 1 1 calc R U . . .
H16 H 0.711690 -0.047113 0.340910 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7614(2) 0.08762(18) 0.34128(16) 0.0253(5) Uani 1 1 d . . . . .
O9 O 0.72554(15) 0.14799(14) 0.32714(13) 0.0315(4) Uani 1 1 d . . . . .
C22 C 0.8607(2) 0.08143(19) 0.32862(18) 0.0280(6) Uani 1 1 d . . . . .
C23 C 0.9153(2) 0.1748(2) 0.32285(18) 0.0286(6) Uani 1 1 d . . . . .
C24 C 0.9710(2) 0.2652(2) 0.40812(19) 0.0363(7) Uani 1 1 d . . . . .
H17 H 1.020988 0.252277 0.453345 0.044 Uiso 1 1 calc R U . . .
H18 H 0.919958 0.283170 0.432666 0.044 Uiso 1 1 calc R U . . .
O10 O 0.91492(18) 0.17643(15) 0.25201(14) 0.0420(5) Uani 1 1 d . . . . .
C25 C 1.0280(2) 0.3483(2) 0.3923(2) 0.0395(7) Uani 1 1 d . . . . .
H19 H 1.073752 0.401235 0.451213 0.047 Uiso 1 1 calc R U . . .
H20 H 1.072791 0.327112 0.361134 0.047 Uiso 1 1 calc R U . . .
C26 C 1.1098(2) 0.4613(3) 0.3007(2) 0.0471(8) Uani 1 1 d . . . . .
H21 H 1.163684 0.477019 0.359163 0.071 Uiso 1 1 calc R U . . .
H22 H 1.132073 0.507508 0.275785 0.071 Uiso 1 1 calc R U . . .
H23 H 1.098222 0.396156 0.259585 0.071 Uiso 1 1 calc R U . . .
C27 C 1.0301(3) 0.5619(2) 0.3894(2) 0.0459(8) Uani 1 1 d . . . . .
H24 H 0.964679 0.565392 0.394896 0.069 Uiso 1 1 calc R U . . .
H25 H 1.061211 0.615846 0.376252 0.069 Uiso 1 1 calc R U . . .
H26 H 1.077694 0.565225 0.445953 0.069 Uiso 1 1 calc R U . . .
C28 C 0.6048(2) 0.3499(2) -0.07983(18) 0.0316(6) Uani 1 1 d . . . . .
H27 H 0.660472 0.348153 -0.102178 0.047 Uiso 1 1 calc R U . . .
H28 H 0.559462 0.378542 -0.110349 0.047 Uiso 1 1 calc R U . . .
H29 H 0.564381 0.284242 -0.091871 0.047 Uiso 1 1 calc R U . . .
C29 C 0.7110(2) 0.5153(2) 0.0410(2) 0.0316(6) Uani 1 1 d . . . . .
H30 H 0.754779 0.549444 0.105240 0.047 Uiso 1 1 calc R U . . .
H31 H 0.661359 0.547389 0.024333 0.047 Uiso 1 1 calc R U . . .
H32 H 0.754531 0.515602 0.005917 0.047 Uiso 1 1 calc R U . . .
C30 C 0.2804(2) 0.3059(2) 0.0897(2) 0.0410(7) Uani 1 1 d . . . . .
H33 H 0.289509 0.366896 0.082053 0.062 Uiso 1 1 calc R U . . .
H34 H 0.209625 0.279559 0.085501 0.062 Uiso 1 1 calc R U . . .
H35 H 0.292517 0.260128 0.042462 0.062 Uiso 1 1 calc R U . . .
C31 C 0.3420(3) 0.3972(2) 0.2577(2) 0.0383(7) Uani 1 1 d . . . . .
H36 H 0.399725 0.416855 0.315017 0.057 Uiso 1 1 calc R U . . .
H37 H 0.276819 0.367730 0.261993 0.057 Uiso 1 1 calc R U . . .
H38 H 0.339255 0.453705 0.244041 0.057 Uiso 1 1 calc R U . . .
C32 C 0.3614(2) -0.0638(2) 0.2777(2) 0.0363(7) Uani 1 1 d . . . . .
H39 H 0.397102 -0.021103 0.341567 0.054 Uiso 1 1 calc R U . . .
H40 H 0.359635 -0.129477 0.269755 0.054 Uiso 1 1 calc R U . . .
H41 H 0.290460 -0.063124 0.255811 0.054 Uiso 1 1 calc R U . . .
C33 C 0.3573(2) -0.0866(2) 0.1230(2) 0.0372(7) Uani 1 1 d . . . . .
H42 H 0.288471 -0.080223 0.106817 0.056 Uiso 1 1 calc R U . . .
H43 H 0.349971 -0.154614 0.108064 0.056 Uiso 1 1 calc R U . . .
H44 H 0.393570 -0.061976 0.089399 0.056 Uiso 1 1 calc R U . . .
C34 C 0.8294(2) -0.0034(2) 0.2390(2) 0.0349(6) Uani 1 1 d . . . . .
H45 H 0.789483 0.010401 0.189576 0.052 Uiso 1 1 calc R U . . .
H46 H 0.786920 -0.061879 0.239467 0.052 Uiso 1 1 calc R U . . .
H47 H 0.891798 -0.012935 0.230641 0.052 Uiso 1 1 calc R U . . .
C35 C 0.9312(2) 0.0646(2) 0.4059(2) 0.0353(6) Uani 1 1 d . . . . .
H48 H 0.998705 0.070145 0.401327 0.053 Uiso 1 1 calc R U . . .
H49 H 0.899157 0.000118 0.402183 0.053 Uiso 1 1 calc R U . . .
H50 H 0.940823 0.112894 0.463576 0.053 Uiso 1 1 calc R U . . .
N1 N 0.6373(2) 0.0577(2) 0.08115(17) 0.0401(6) Uani 1 1 d . . . . .
C36 C 0.6076(2) -0.0240(2) 0.04964(18) 0.0325(6) Uani 1 1 d . . . . .
C37 C 0.5708(3) -0.1286(2) 0.0098(2) 0.0416(7) Uani 1 1 d . . . . .
H51 H 0.575271 -0.150976 -0.049295 0.062 Uiso 1 1 calc R U . . .
H52 H 0.498623 -0.153269 0.002935 0.062 Uiso 1 1 calc R U . . .
H53 H 0.613776 -0.152060 0.048869 0.062 Uiso 1 1 calc R U . . .
K1 K 0.67002(4) 0.23250(4) 0.21624(4) 0.02603(13) Uani 1 1 d . . . . .
B1 B 0.6809(2) 0.7442(2) 0.45037(19) 0.0244(6) Uani 1 1 d . . . . .
C38 C 0.67888(19) 0.63616(18) 0.44466(16) 0.0241(5) Uani 1 1 d . . . . .
C39 C 0.7295(2) 0.58404(19) 0.39958(16) 0.0252(5) Uani 1 1 d . . . . .
H54 H 0.764854 0.611638 0.369085 0.030 Uiso 1 1 calc R U . . .
C40 C 0.7304(2) 0.4938(2) 0.39724(17) 0.0282(6) Uani 1 1 d . . . . .
H55 H 0.765582 0.460870 0.365670 0.034 Uiso 1 1 calc R U . . .
C41 C 0.6796(2) 0.45295(19) 0.44150(17) 0.0264(5) Uani 1 1 d . . . . .
C42 C 0.6281(2) 0.5007(2) 0.48754(18) 0.0300(6) Uani 1 1 d . . . . .
H56 H 0.593223 0.472627 0.518106 0.036 Uiso 1 1 calc R U . . .
C43 C 0.6285(2) 0.59032(19) 0.48802(17) 0.0285(6) Uani 1 1 d . . . . .
H57 H 0.592806 0.622513 0.519438 0.034 Uiso 1 1 calc R U . . .
Cl1 Cl 0.68072(6) 0.34006(5) 0.43908(5) 0.03603(17) Uani 1 1 d . . . . .
C44 C 0.7629(2) 0.82563(19) 0.55020(17) 0.0256(5) Uani 1 1 d . . . . .
C45 C 0.80082(19) 0.8045(2) 0.62518(17) 0.0260(5) Uani 1 1 d . . . . .
H58 H 0.786242 0.738845 0.616794 0.031 Uiso 1 1 calc R U . . .
C46 C 0.8591(2) 0.8752(2) 0.71187(18) 0.0287(6) Uani 1 1 d . . . . .
H59 H 0.884243 0.858015 0.761136 0.034 Uiso 1 1 calc R U . . .
C47 C 0.8792(2) 0.9705(2) 0.72423(18) 0.0286(6) Uani 1 1 d . . . . .
C48 C 0.8494(2) 0.9960(2) 0.65229(19) 0.0328(6) Uani 1 1 d . . . . .
H60 H 0.867086 1.061840 0.660948 0.039 Uiso 1 1 calc R U . . .
C49 C 0.7933(2) 0.9241(2) 0.56721(19) 0.0315(6) Uani 1 1 d . . . . .
H61 H 0.774385 0.942169 0.517732 0.038 Uiso 1 1 calc R U . . .
Cl2 Cl 0.94105(6) 1.05983(5) 0.83370(5) 0.03896(18) Uani 1 1 d . . . . .
C50 C 0.5645(2) 0.75282(19) 0.43360(17) 0.0254(5) Uani 1 1 d . . . . .
C51 C 0.5467(2) 0.8381(2) 0.47040(17) 0.0278(6) Uani 1 1 d . . . . .
H62 H 0.605002 0.894328 0.509839 0.033 Uiso 1 1 calc R U . . .
C52 C 0.4487(2) 0.8457(2) 0.45273(19) 0.0327(6) Uani 1 1 d . . . . .
H63 H 0.440656 0.905646 0.479496 0.039 Uiso 1 1 calc R U . . .
C53 C 0.3631(2) 0.7649(2) 0.3958(2) 0.0369(7) Uani 1 1 d . . . . .
C54 C 0.3746(2) 0.6786(2) 0.3559(3) 0.0465(8) Uani 1 1 d . . . . .
H64 H 0.315854 0.623209 0.315406 0.056 Uiso 1 1 calc R U . . .
C55 C 0.4744(2) 0.6738(2) 0.3759(2) 0.0376(7) Uani 1 1 d . . . . .
H65 H 0.481676 0.613500 0.348851 0.045 Uiso 1 1 calc R U . . .
Cl3 Cl 0.23915(7) 0.77309(7) 0.37385(9) 0.0634(3) Uani 1 1 d . . . . .
C56 C 0.7183(2) 0.76186(18) 0.37201(17) 0.0248(5) Uani 1 1 d . . . . .
C57 C 0.8233(2) 0.7867(2) 0.38580(19) 0.0309(6) Uani 1 1 d . . . . .
H66 H 0.872708 0.804115 0.444414 0.037 Uiso 1 1 calc R U . . .
C58 C 0.8590(2) 0.7871(2) 0.3180(2) 0.0339(6) Uani 1 1 d . . . . .
H67 H 0.930872 0.803087 0.329653 0.041 Uiso 1 1 calc R U . . .
C59 C 0.7878(2) 0.76397(19) 0.23343(18) 0.0292(6) Uani 1 1 d . . . . .
C60 C 0.6836(2) 0.74277(19) 0.21629(18) 0.0286(6) Uani 1 1 d . . . . .
H68 H 0.635252 0.729050 0.158281 0.034 Uiso 1 1 calc R U . . .
C61 C 0.6505(2) 0.74181(18) 0.28576(17) 0.0257(5) Uani 1 1 d . . . . .
H69 H 0.578593 0.726830 0.273713 0.031 Uiso 1 1 calc R U . . .
Cl4 Cl 0.83108(7) 0.76431(5) 0.14723(5) 0.04082(19) Uani 1 1 d . . . . .
N3 N 0.9783(4) 0.7955(3) -0.0803(5) 0.152(3) Uani 1 1 d D . . . .
C64 C 1.0400(3) 0.8643(3) -0.0621(3) 0.0675(12) Uani 1 1 d D . . . .
C65 C 1.1167(3) 0.9514(3) -0.0405(2) 0.0530(9) Uani 1 1 d D . . . .
H73 H 1.084777 0.991068 -0.066701 0.080 Uiso 1 1 calc R U . . .
H74 H 1.168585 0.937683 -0.064840 0.080 Uiso 1 1 calc R U . . .
H75 H 1.150326 0.985994 0.024942 0.080 Uiso 1 1 calc R U . . .
N4 N 0.1102(8) 0.5359(4) 0.1073(5) 0.117(3) Uani 0.824(3) 1 d D . P A 1
C66 C 0.0814(5) 0.5904(5) 0.1162(4) 0.0686(15) Uani 0.824(3) 1 d D . P A 1
C67 C 0.0257(5) 0.6555(5) 0.1178(5) 0.0785(18) Uani 0.824(3) 1 d D . P A 1
H76 H 0.000675 0.657734 0.058396 0.118 Uiso 0.824(3) 1 calc R U P A 1
H77 H 0.071446 0.719885 0.162684 0.118 Uiso 0.824(3) 1 calc R U P A 1
H78 H -0.033369 0.634041 0.133397 0.118 Uiso 0.824(3) 1 calc R U P A 1
C68 C 0.0891(16) 0.705(2) 0.1533(14) 0.112(9) Uani 0.176(3) 1 d D U P A 2
H79 H 0.128224 0.774882 0.192222 0.134 Uiso 0.176(3) 1 calc R U P A 2
Cl5 Cl -0.0021(8) 0.6838(8) 0.0389(5) 0.110(4) Uani 0.176(3) 1 d D U P A 2
Cl6 Cl 0.0007(6) 0.6465(7) 0.1975(6) 0.093(3) Uani 0.176(3) 1 d D U P A 2
Cl7 Cl 0.1708(12) 0.632(2) 0.1504(8) 0.234(13) Uani 0.176(3) 1 d D U P A 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 O1 1.216(3) . ?
C1 C25 1.493(4) . ?
C1 C2 1.535(4) . ?
C2 C26 1.530(4) . ?
C2 C3 1.534(4) . ?
C2 C27 1.539(4) . ?
C3 O2 1.203(4) . ?
C3 C4 1.503(4) . ?
C4 C5 1.524(4) . ?
C5 C6 1.510(4) . ?
O1 K1 2.725(2) . ?
C6 O3 1.214(3) . ?
C6 C7 1.525(4) . ?
O3 K1 2.6739(19) . ?
C7 C28 1.531(4) . ?
C7 C8 1.539(4) . ?
C7 C29 1.542(4) . ?
C8 O4 1.218(3) . ?
C8 C9 1.505(4) . ?
C9 C10 1.523(4) . ?
C10 C11 1.511(4) . ?
C11 O5 1.214(3) . ?
C11 C12 1.526(4) . ?
O5 K1 2.6617(19) . ?
C12 C30 1.537(4) . ?
C12 C13 1.543(4) . ?
C12 C31 1.543(4) . ?
C13 O6 1.204(3) . ?
C13 C14 1.512(4) . ?
C14 C15 1.525(4) . ?
C15 C16 1.489(4) . ?
C16 O7 1.210(3) . ?
C16 C17 1.534(4) . ?
O7 K1 2.682(2) . ?
C17 C33 1.534(4) . ?
C17 C32 1.536(4) . ?
C17 C18 1.541(4) . ?
C18 O8 1.203(3) . ?
C18 C19 1.512(4) . ?
C19 C20 1.525(4) . ?
C20 C21 1.505(4) . ?
C21 O9 1.216(3) . ?
C21 C22 1.519(4) . ?
O9 K1 2.6452(19) . ?
C22 C34 1.534(4) . ?
C22 C23 1.535(4) . ?
C22 C35 1.537(4) . ?
C23 O10 1.207(3) . ?
C23 C24 1.511(4) . ?
C24 C25 1.512(4) . ?
N1 C36 1.135(4) . ?
N1 K1 2.795(3) . ?
C36 C37 1.453(4) . ?
K1 Cl1 3.5696(10) . ?
B1 C38 1.644(4) . ?
B1 C56 1.644(4) . ?
B1 C44 1.648(4) . ?
B1 C50 1.651(4) . ?
C38 C39 1.401(4) . ?
C38 C43 1.405(4) . ?
C39 C40 1.392(4) . ?
C40 C41 1.381(4) . ?
C41 C42 1.386(4) . ?
C41 Cl1 1.744(3) . ?
C42 C43 1.388(4) . ?
C44 C45 1.397(4) . ?
C44 C49 1.404(4) . ?
C45 C46 1.397(4) . ?
C46 C47 1.379(4) . ?
C47 C48 1.377(4) . ?
C47 Cl2 1.752(3) . ?
C48 C49 1.383(4) . ?
C50 C51 1.392(4) . ?
C50 C55 1.400(4) . ?
C51 C52 1.389(4) . ?
C52 C53 1.378(4) . ?
C53 C54 1.372(4) . ?
C53 Cl3 1.748(3) . ?
C54 C55 1.395(4) . ?
C56 C61 1.392(4) . ?
C56 C57 1.398(4) . ?
C57 C58 1.388(4) . ?
C58 C59 1.377(4) . ?
C59 C60 1.377(4) . ?
C59 Cl4 1.747(3) . ?
C60 C61 1.395(4) . ?
N3 C64 1.114(6) . ?
C64 C65 1.407(5) . ?
N4 C66 1.010(8) . ?
C66 C67 1.417(8) . ?
C68 Cl7 1.801(19) . ?
C68 Cl6 1.861(19) . ?
C68 Cl5 1.875(18) . ?

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
O1 C1 C25 122.2(3) . . ?
O1 C1 C2 119.0(2) . . ?
C25 C1 C2 118.7(2) . . ?
C26 C2 C3 109.6(2) . . ?
C26 C2 C1 113.4(2) . . ?
C3 C2 C1 107.4(2) . . ?
C26 C2 C27 110.2(3) . . ?
C3 C2 C27 110.2(2) . . ?
C1 C2 C27 105.9(2) . . ?
O2 C3 C4 121.2(3) . . ?
O2 C3 C2 120.7(3) . . ?
C4 C3 C2 118.1(2) . . ?
C3 C4 C5 111.9(2) . . ?
C6 C5 C4 112.8(2) . . ?
C1 O1 K1 153.01(18) . . ?
O3 C6 C5 119.8(2) . . ?
O3 C6 C7 120.1(2) . . ?
C5 C6 C7 119.9(2) . . ?
C6 O3 K1 163.08(18) . . ?
C6 C7 C28 106.8(2) . . ?
C6 C7 C8 107.8(2) . . ?
C28 C7 C8 110.6(2) . . ?
C6 C7 C29 112.8(2) . . ?
C28 C7 C29 110.0(2) . . ?
C8 C7 C29 108.9(2) . . ?
O4 C8 C9 121.0(2) . . ?
O4 C8 C7 120.7(2) . . ?
C9 C8 C7 118.3(2) . . ?
C8 C9 C10 113.4(2) . . ?
C11 C10 C9 113.0(2) . . ?
O5 C11 C10 120.3(2) . . ?
O5 C11 C12 120.6(2) . . ?
C10 C11 C12 119.1(2) . . ?
C11 O5 K1 170.00(18) . . ?
C11 C12 C30 108.9(2) . . ?
C11 C12 C13 107.6(2) . . ?
C30 C12 C13 109.2(2) . . ?
C11 C12 C31 110.0(2) . . ?
C30 C12 C31 110.4(2) . . ?
C13 C12 C31 110.6(2) . . ?
O6 C13 C14 121.3(2) . . ?
O6 C13 C12 121.0(2) . . ?
C14 C13 C12 117.7(2) . . ?
C13 C14 C15 112.5(2) . . ?
C16 C15 C14 114.3(2) . . ?
O7 C16 C15 121.8(2) . . ?
O7 C16 C17 118.5(2) . . ?
C15 C16 C17 119.7(2) . . ?
C16 O7 K1 162.2(2) . . ?
C16 C17 C33 106.7(2) . . ?
C16 C17 C32 114.0(2) . . ?
C33 C17 C32 110.1(2) . . ?
C16 C17 C18 106.1(2) . . ?
C33 C17 C18 110.5(2) . . ?
C32 C17 C18 109.3(2) . . ?
O8 C18 C19 121.6(2) . . ?
O8 C18 C17 122.1(2) . . ?
C19 C18 C17 116.2(2) . . ?
C18 C19 C20 113.3(2) . . ?
C21 C20 C19 112.5(2) . . ?
O9 C21 C20 120.5(2) . . ?
O9 C21 C22 121.0(2) . . ?
C20 C21 C22 118.5(2) . . ?
C21 O9 K1 147.22(18) . . ?
C21 C22 C34 107.0(2) . . ?
C21 C22 C23 108.6(2) . . ?
C34 C22 C23 109.1(2) . . ?
C21 C22 C35 110.7(2) . . ?
C34 C22 C35 110.0(2) . . ?
C23 C22 C35 111.2(2) . . ?
O10 C23 C24 120.2(3) . . ?
O10 C23 C22 121.1(3) . . ?
C24 C23 C22 118.7(2) . . ?
C23 C24 C25 112.0(3) . . ?
C1 C25 C24 114.4(2) . . ?
C36 N1 K1 151.3(2) . . ?
N1 C36 C37 179.3(4) . . ?
O9 K1 O5 131.05(6) . . ?
O9 K1 O3 155.22(6) . . ?
O5 K1 O3 73.42(6) . . ?
O9 K1 O7 69.99(6) . . ?
O5 K1 O7 72.81(6) . . ?
O3 K1 O7 130.06(7) . . ?
O9 K1 O1 82.45(6) . . ?
O5 K1 O1 114.95(6) . . ?
O3 K1 O1 82.43(6) . . ?
O7 K1 O1 145.80(7) . . ?
O9 K1 N1 84.93(7) . . ?
O5 K1 N1 117.22(7) . . ?
O3 K1 N1 85.77(7) . . ?
O7 K1 N1 78.29(7) . . ?
O1 K1 N1 120.01(7) . . ?
O9 K1 Cl1 62.30(5) . . ?
O5 K1 Cl1 78.76(4) . . ?
O3 K1 Cl1 130.59(5) . . ?
O7 K1 Cl1 75.97(5) . . ?
O1 K1 Cl1 73.40(5) . . ?
N1 K1 Cl1 143.61(6) . . ?
C38 B1 C56 107.7(2) . . ?
C38 B1 C44 109.8(2) . . ?
C56 B1 C44 110.0(2) . . ?
C38 B1 C50 110.5(2) . . ?
C56 B1 C50 109.8(2) . . ?
C44 B1 C50 109.0(2) . . ?
C39 C38 C43 114.7(2) . . ?
C39 C38 B1 123.4(2) . . ?
C43 C38 B1 121.9(2) . . ?
C40 C39 C38 123.3(2) . . ?
C41 C40 C39 119.0(2) . . ?
C40 C41 C42 120.7(2) . . ?
C40 C41 Cl1 119.3(2) . . ?
C42 C41 Cl1 120.0(2) . . ?
C41 C42 C43 118.6(2) . . ?
C42 C43 C38 123.7(2) . . ?
C41 Cl1 K1 99.04(9) . . ?
C45 C44 C49 114.9(2) . . ?
C45 C44 B1 123.9(2) . . ?
C49 C44 B1 121.1(2) . . ?
C46 C45 C44 123.2(3) . . ?
C47 C46 C45 118.4(2) . . ?
C48 C47 C46 121.1(2) . . ?
C48 C47 Cl2 119.8(2) . . ?
C46 C47 Cl2 119.1(2) . . ?
C47 C48 C49 118.8(3) . . ?
C48 C49 C44 123.4(3) . . ?
C51 C50 C55 114.3(3) . . ?
C51 C50 B1 124.1(2) . . ?
C55 C50 B1 121.5(2) . . ?
C52 C51 C50 123.7(3) . . ?
C53 C52 C51 119.0(3) . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 Cl3 119.9(3) . . ?
C52 C53 Cl3 119.5(2) . . ?
C53 C54 C55 118.7(3) . . ?
C54 C55 C50 123.7(3) . . ?
C61 C56 C57 115.5(2) . . ?
C61 C56 B1 124.0(2) . . ?
C57 C56 B1 120.0(2) . . ?
C58 C57 C56 123.2(3) . . ?
C59 C58 C57 118.5(3) . . ?
C60 C59 C58 121.2(2) . . ?
C60 C59 Cl4 119.6(2) . . ?
C58 C59 Cl4 119.2(2) . . ?
C59 C60 C61 118.7(2) . . ?
C56 C61 C60 122.9(2) . . ?
N3 C64 C65 178.9(7) . . ?
N4 C66 C67 170.7(10) . . ?
Cl7 C68 Cl6 100.2(11) . . ?
Cl7 C68 Cl5 113.4(12) . . ?
Cl6 C68 Cl5 102.3(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C26 -153.0(3) . . . . ?
C25 C1 C2 C26 30.9(4) . . . . ?
O1 C1 C2 C3 -31.7(3) . . . . ?
C25 C1 C2 C3 152.2(3) . . . . ?
O1 C1 C2 C27 86.1(3) . . . . ?
C25 C1 C2 C27 -90.0(3) . . . . ?
C26 C2 C3 O2 -126.0(3) . . . . ?
C1 C2 C3 O2 110.4(3) . . . . ?
C27 C2 C3 O2 -4.6(4) . . . . ?
C26 C2 C3 C4 53.5(3) . . . . ?
C1 C2 C3 C4 -70.1(3) . . . . ?
C27 C2 C3 C4 175.0(3) . . . . ?
O2 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C4 C5 180.0(2) . . . . ?
C3 C4 C5 C6 -64.3(3) . . . . ?
C25 C1 O1 K1 -78.5(5) . . . . ?
C2 C1 O1 K1 105.5(4) . . . . ?
C4 C5 C6 O3 -36.6(4) . . . . ?
C4 C5 C6 C7 148.4(3) . . . . ?
C5 C6 O3 K1 62.7(7) . . . . ?
C7 C6 O3 K1 -122.3(6) . . . . ?
O3 C6 C7 C28 -99.2(3) . . . . ?
C5 C6 C7 C28 75.8(3) . . . . ?
O3 C6 C7 C8 19.7(3) . . . . ?
C5 C6 C7 C8 -165.4(2) . . . . ?
O3 C6 C7 C29 139.9(3) . . . . ?
C5 C6 C7 C29 -45.1(3) . . . . ?
C6 C7 C8 O4 -113.3(3) . . . . ?
C28 C7 C8 O4 3.1(3) . . . . ?
C29 C7 C8 O4 124.1(3) . . . . ?
C6 C7 C8 C9 69.6(3) . . . . ?
C28 C7 C8 C9 -174.0(2) . . . . ?
C29 C7 C8 C9 -53.1(3) . . . . ?
O4 C8 C9 C10 7.9(3) . . . . ?
C7 C8 C9 C10 -175.0(2) . . . . ?
C8 C9 C10 C11 64.2(3) . . . . ?
C9 C10 C11 O5 22.7(3) . . . . ?
C9 C10 C11 C12 -157.7(2) . . . . ?
C10 C11 O5 K1 42.9(11) . . . . ?
C12 C11 O5 K1 -136.7(9) . . . . ?
O5 C11 C12 C30 -111.6(3) . . . . ?
C10 C11 C12 C30 68.8(3) . . . . ?
O5 C11 C12 C13 6.6(3) . . . . ?
C10 C11 C12 C13 -173.0(2) . . . . ?
O5 C11 C12 C31 127.2(3) . . . . ?
C10 C11 C12 C31 -52.4(3) . . . . ?
C11 C12 C13 O6 -106.0(3) . . . . ?
C30 C12 C13 O6 12.0(3) . . . . ?
C31 C12 C13 O6 133.8(3) . . . . ?
C11 C12 C13 C14 74.9(3) . . . . ?
C30 C12 C13 C14 -167.1(2) . . . . ?
C31 C12 C13 C14 -45.3(3) . . . . ?
O6 C13 C14 C15 4.8(4) . . . . ?
C12 C13 C14 C15 -176.1(2) . . . . ?
C13 C14 C15 C16 68.6(3) . . . . ?
C14 C15 C16 O7 9.3(4) . . . . ?
C14 C15 C16 C17 -170.8(2) . . . . ?
C15 C16 O7 K1 65.9(7) . . . . ?
C17 C16 O7 K1 -114.0(6) . . . . ?
O7 C16 C17 C33 -72.5(3) . . . . ?
C15 C16 C17 C33 107.6(3) . . . . ?
O7 C16 C17 C32 165.8(2) . . . . ?
C15 C16 C17 C32 -14.2(4) . . . . ?
O7 C16 C17 C18 45.4(3) . . . . ?
C15 C16 C17 C18 -134.5(3) . . . . ?
C16 C17 C18 O8 -113.0(3) . . . . ?
C33 C17 C18 O8 2.4(4) . . . . ?
C32 C17 C18 O8 123.7(3) . . . . ?
C16 C17 C18 C19 68.6(3) . . . . ?
C33 C17 C18 C19 -176.0(2) . . . . ?
C32 C17 C18 C19 -54.8(3) . . . . ?
O8 C18 C19 C20 16.6(4) . . . . ?
C17 C18 C19 C20 -165.0(2) . . . . ?
C18 C19 C20 C21 69.0(3) . . . . ?
C19 C20 C21 O9 19.2(4) . . . . ?
C19 C20 C21 C22 -160.5(2) . . . . ?
C20 C21 O9 K1 -130.6(3) . . . . ?
C22 C21 O9 K1 49.1(4) . . . . ?
O9 C21 C22 C34 -102.5(3) . . . . ?
C20 C21 C22 C34 77.3(3) . . . . ?
O9 C21 C22 C23 15.2(3) . . . . ?
C20 C21 C22 C23 -165.1(2) . . . . ?
O9 C21 C22 C35 137.6(3) . . . . ?
C20 C21 C22 C35 -42.7(3) . . . . ?
C21 C22 C23 O10 -105.6(3) . . . . ?
C34 C22 C23 O10 10.7(4) . . . . ?
C35 C22 C23 O10 132.3(3) . . . . ?
C21 C22 C23 C24 75.0(3) . . . . ?
C34 C22 C23 C24 -168.6(2) . . . . ?
C35 C22 C23 C24 -47.1(3) . . . . ?
O10 C23 C24 C25 -4.2(4) . . . . ?
C22 C23 C24 C25 175.1(2) . . . . ?
O1 C1 C25 C24 8.0(4) . . . . ?
C2 C1 C25 C24 -176.0(3) . . . . ?
C23 C24 C25 C1 69.3(4) . . . . ?
C56 B1 C38 C39 17.0(3) . . . . ?
C44 B1 C38 C39 -102.8(3) . . . . ?
C50 B1 C38 C39 136.9(2) . . . . ?
C56 B1 C38 C43 -165.4(2) . . . . ?
C44 B1 C38 C43 74.9(3) . . . . ?
C50 B1 C38 C43 -45.4(3) . . . . ?
C43 C38 C39 C40 0.0(4) . . . . ?
B1 C38 C39 C40 177.9(2) . . . . ?
C38 C39 C40 C41 -0.2(4) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C39 C40 C41 Cl1 -179.87(19) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
Cl1 C41 C42 C43 -179.9(2) . . . . ?
C41 C42 C43 C38 -0.3(4) . . . . ?
C39 C38 C43 C42 0.2(4) . . . . ?
B1 C38 C43 C42 -177.6(2) . . . . ?
C40 C41 Cl1 K1 -35.6(2) . . . . ?
C42 C41 Cl1 K1 144.4(2) . . . . ?
C38 B1 C44 C45 -16.9(3) . . . . ?
C56 B1 C44 C45 -135.3(2) . . . . ?
C50 B1 C44 C45 104.3(3) . . . . ?
C38 B1 C44 C49 168.3(2) . . . . ?
C56 B1 C44 C49 50.0(3) . . . . ?
C50 B1 C44 C49 -70.5(3) . . . . ?
C49 C44 C45 C46 3.9(4) . . . . ?
B1 C44 C45 C46 -171.2(2) . . . . ?
C44 C45 C46 C47 0.7(4) . . . . ?
C45 C46 C47 C48 -4.7(4) . . . . ?
C45 C46 C47 Cl2 173.8(2) . . . . ?
C46 C47 C48 C49 3.7(4) . . . . ?
Cl2 C47 C48 C49 -174.8(2) . . . . ?
C47 C48 C49 C44 1.4(4) . . . . ?
C45 C44 C49 C48 -5.0(4) . . . . ?
B1 C44 C49 C48 170.2(3) . . . . ?
C38 B1 C50 C51 150.8(2) . . . . ?
C56 B1 C50 C51 -90.5(3) . . . . ?
C44 B1 C50 C51 30.0(3) . . . . ?
C38 B1 C50 C55 -32.8(3) . . . . ?
C56 B1 C50 C55 85.9(3) . . . . ?
C44 B1 C50 C55 -153.6(3) . . . . ?
C55 C50 C51 C52 0.4(4) . . . . ?
B1 C50 C51 C52 177.0(2) . . . . ?
C50 C51 C52 C53 0.1(4) . . . . ?
C51 C52 C53 C54 -1.1(4) . . . . ?
C51 C52 C53 Cl3 179.4(2) . . . . ?
C52 C53 C54 C55 1.6(5) . . . . ?
Cl3 C53 C54 C55 -178.9(3) . . . . ?
C53 C54 C55 C50 -1.2(5) . . . . ?
C51 C50 C55 C54 0.2(4) . . . . ?
B1 C50 C55 C54 -176.5(3) . . . . ?
C38 B1 C56 C61 92.6(3) . . . . ?
C44 B1 C56 C61 -147.7(2) . . . . ?
C50 B1 C56 C61 -27.8(3) . . . . ?
C38 B1 C56 C57 -78.8(3) . . . . ?
C44 B1 C56 C57 40.9(3) . . . . ?
C50 B1 C56 C57 160.8(2) . . . . ?
C61 C56 C57 C58 -3.1(4) . . . . ?
B1 C56 C57 C58 169.0(3) . . . . ?
C56 C57 C58 C59 1.4(4) . . . . ?
C57 C58 C59 C60 1.4(4) . . . . ?
C57 C58 C59 Cl4 179.9(2) . . . . ?
C58 C59 C60 C61 -2.2(4) . . . . ?
Cl4 C59 C60 C61 179.3(2) . . . . ?
C57 C56 C61 C60 2.2(4) . . . . ?
B1 C56 C61 C60 -169.5(2) . . . . ?
C59 C60 C61 C56 0.3(4) . . . . ?

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.066

