# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1934744'
loop_
_audit_author_name
_audit_author_address
'Yoshitaka Matsushita'
;National Institute for Materials Science
Japan
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            rctt-2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C203.82 H244.63 Cl7.63 N0 O40'
_chemical_formula_weight         3604.93

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'
N N 0.0061 0.0033 '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      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                   11.5721(4)
_cell_length_b                   16.6408(5)
_cell_length_c                   26.1539(8)
_cell_angle_alpha                84.7250(10)
_cell_angle_beta                 81.7580(10)
_cell_angle_gamma                89.9360(10)
_cell_volume                     4962.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.84
_exptl_crystal_description       Chunk
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             1917
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
CrystalClear (Rigaku, 1997--2002)
;

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            47447
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.790
_diffrn_reflns_theta_max         30.953
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             26976
_reflns_number_gt                19900
_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       'CrystalClear (Rigaku, 1997--2002)'
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1121P)²+2.5516P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26976
_refine_ls_number_parameters     1176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.2105
_refine_ls_wR_factor_gt          0.1901
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
C01 C 0.6115(6) 0.3468(3) 0.2518(3) 0.140(3) Uani 0.889(3) 1 d . . P . .
H01A H 0.6289 0.4010 0.2332 0.168 Uiso 0.889(3) 1 calc R U P . .
H01B H 0.6623 0.3395 0.2792 0.168 Uiso 0.889(3) 1 calc R U P . .
Cl1 Cl 0.64201(13) 0.28342(12) 0.21375(9) 0.1414(8) Uani 0.889(3) 1 d . . P . .
Cl2 Cl 0.44795(19) 0.34345(12) 0.28470(6) 0.1404(8) Uani 0.889(3) 1 d . . P . .
C02 C 0.3823(2) 0.88432(16) 0.21362(9) 0.0458(5) Uani 1 1 d . . . . .
H02A H 0.3076 0.8630 0.2058 0.055 Uiso 1 1 calc R U . . .
H02B H 0.4099 0.9279 0.1862 0.055 Uiso 1 1 calc R U . . .
Cl3 Cl 0.48454(9) 0.80714(6) 0.21182(4) 0.0858(3) Uani 1 1 d . . . . .
Cl4 Cl 0.35750(7) 0.92496(6) 0.27349(3) 0.0689(2) Uani 1 1 d . . . . .
O1 O 0.6350(3) 0.4575(3) 0.66683(13) 0.164(2) Uani 1 1 d . . . . .
O2 O 0.92315(13) 0.55710(10) 0.71788(5) 0.0390(3) Uani 1 1 d . . . . .
O3 O 1.0681(2) 0.63703(14) 0.73464(9) 0.0702(6) Uani 1 1 d . . . . .
O4 O 0.97259(18) 0.91041(10) 0.60833(9) 0.0547(5) Uani 1 1 d . . . . .
H4O H 0.926(3) 0.910(2) 0.6321(14) 0.066 Uiso 1 1 d . U . . .
O5 O 0.83308(17) 0.93695(9) 0.40535(8) 0.0481(4) Uani 1 1 d . . . . .
H5O H 0.898(3) 0.9465(19) 0.4097(13) 0.058 Uiso 1 1 d . U . . .
O6 O 0.74682(12) 0.61407(8) 0.32445(5) 0.0296(3) Uani 1 1 d . . . . .
O7 O 0.65362(17) 0.51258(12) 0.29645(10) 0.0686(6) Uani 1 1 d . . . . .
O8 O 0.66467(11) 0.44775(8) 0.45567(5) 0.0260(3) Uani 1 1 d . . . . .
O9 O 0.50475(13) 0.40170(11) 0.51032(6) 0.0433(4) Uani 1 1 d . . . . .
O10 O 0.79400(12) 0.41301(8) 0.62287(5) 0.0319(3) Uani 1 1 d . . . . .
O11 O 0.27991(11) 1.05490(8) 0.16571(5) 0.0294(3) Uani 1 1 d . . . . .
O12 O 0.1787(2) 1.13793(14) 0.21753(11) 0.0793(7) Uani 1 1 d . . . . .
O13 O 0.18487(15) 1.40795(8) 0.08896(7) 0.0401(4) Uani 1 1 d . . . . .
O14 O 0.02251(14) 1.44422(8) -0.10893(7) 0.0406(4) Uani 1 1 d . . . . .
O15 O -0.09285(15) 1.19897(10) -0.23562(7) 0.0483(4) Uani 1 1 d . . . . .
H15O H 0.124(3) 1.4191(19) 0.0887(13) 0.058 Uiso 1 1 d . U . . .
O16 O 0.05739(11) 1.11713(8) -0.22168(5) 0.0297(3) Uani 1 1 d . . . . .
H16O H 0.075(2) 1.4670(16) -0.1107(10) 0.036 Uiso 1 1 d . U . . .
O17 O 0.21530(12) 0.95920(8) -0.13417(5) 0.0287(3) Uani 1 1 d . . . . .
O18 O 0.3969(2) 1.00091(18) -0.16464(8) 0.0839(8) Uani 1 1 d . . . . .
O19 O 0.32916(10) 0.93014(7) 0.03653(5) 0.0226(2) Uani 1 1 d . . . . .
O20 O 0.49469(12) 0.91421(10) -0.01829(6) 0.0371(3) Uani 1 1 d . . . . .
C1 C 0.5884(3) 0.64875(19) 0.28180(15) 0.0718(9) Uani 1 1 d . . . . .
H1A H 0.5257 0.6257 0.2660 0.108 Uiso 1 1 calc R U . . .
H1B H 0.6363 0.6857 0.2559 0.108 Uiso 1 1 calc R U . . .
H1C H 0.5544 0.6784 0.3109 0.108 Uiso 1 1 calc R U . . .
C2 C 0.66273(19) 0.58245(14) 0.30101(10) 0.0408(5) Uani 1 1 d . . . . .
C3 C 0.83514(15) 0.56373(11) 0.33942(7) 0.0254(3) Uani 1 1 d . . . . .
C4 C 0.90868(17) 0.52709(12) 0.30232(7) 0.0306(4) Uani 1 1 d . . . . .
H4 H 0.8969 0.5328 0.2670 0.037 Uiso 1 1 calc R U . . .
C5 C 0.85005(14) 0.55724(10) 0.39152(6) 0.0213(3) Uani 1 1 d . . . . .
C6 C 0.76440(14) 0.59755(10) 0.43109(6) 0.0204(3) Uani 1 1 d . . . . .
H6 H 0.6846 0.5888 0.4220 0.025 Uiso 1 1 calc R U . . .
C7 C 0.76626(13) 0.55420(10) 0.48495(6) 0.0199(3) Uani 1 1 d . . . . .
C8 C 0.81905(14) 0.58509(10) 0.52380(6) 0.0207(3) Uani 1 1 d . . . . .
H8 H 0.8522 0.6379 0.5176 0.025 Uiso 1 1 calc R U . . .
C9 C 0.82500(14) 0.54134(10) 0.57139(6) 0.0214(3) Uani 1 1 d . . . . .
C10 C 0.77899(15) 0.46308(10) 0.57800(7) 0.0237(3) Uani 1 1 d . . . . .
C11 C 0.7147(3) 0.4107(3) 0.66410(13) 0.0862(13) Uani 1 1 d . . . . .
C12 C 0.7457(3) 0.3510(3) 0.70627(13) 0.0903(14) Uani 1 1 d . . . . .
H12A H 0.8308 0.3489 0.7045 0.135 Uiso 1 1 calc R U . . .
H12B H 0.7153 0.2975 0.7018 0.135 Uiso 1 1 calc R U . . .
H12C H 0.7111 0.3675 0.7401 0.135 Uiso 1 1 calc R U . . .
C13 C 0.72503(15) 0.42991(10) 0.54097(7) 0.0247(3) Uani 1 1 d . . . . .
H13 H 0.6943 0.3764 0.5467 0.030 Uiso 1 1 calc R U . . .
C14 C 0.71718(14) 0.47708(10) 0.49526(6) 0.0219(3) Uani 1 1 d . . . . .
C15 C 0.55347(16) 0.41640(11) 0.46710(8) 0.0290(4) Uani 1 1 d . . . . .
C16 C 0.50494(19) 0.40491(15) 0.41820(9) 0.0416(5) Uani 1 1 d . . . . .
H16A H 0.4486 0.3599 0.4245 0.062 Uiso 1 1 calc R U . . .
H16B H 0.5686 0.3930 0.3911 0.062 Uiso 1 1 calc R U . . .
H16C H 0.4658 0.4543 0.4069 0.062 Uiso 1 1 calc R U . . .
C17 C 0.87584(15) 0.57438(10) 0.61588(7) 0.0235(3) Uani 1 1 d . . . . .
H17 H 0.8130 0.5670 0.6465 0.028 Uiso 1 1 calc R U . . .
C18 C 0.97769(15) 0.52431(10) 0.63109(7) 0.0234(3) Uani 1 1 d . . . . .
C19 C 1.00033(16) 0.51794(12) 0.68208(7) 0.0286(4) Uani 1 1 d . . . . .
C20 C 0.9663(3) 0.62143(17) 0.73869(9) 0.0512(6) Uani 1 1 d . . . . .
C22 C 0.90544(16) 0.66429(11) 0.60895(7) 0.0265(3) Uani 1 1 d . . . . .
C21 C 0.8677(3) 0.6669(2) 0.76562(13) 0.0768(10) Uani 1 1 d . . . . .
H21A H 0.8213 0.6918 0.7400 0.115 Uiso 1 1 calc R U . . .
H21B H 0.8990 0.7091 0.7838 0.115 Uiso 1 1 calc R U . . .
H21C H 0.8181 0.6298 0.7907 0.115 Uiso 1 1 calc R U . . .
C23 C 1.01689(18) 0.69294(12) 0.60990(9) 0.0357(4) Uani 1 1 d . . . . .
H23 H 1.0787 0.6554 0.6104 0.043 Uiso 1 1 calc R U . . .
C24 C 1.0424(2) 0.77509(13) 0.61017(10) 0.0430(5) Uani 1 1 d . . . . .
C25 C 0.9498(2) 0.82855(12) 0.60797(10) 0.0409(5) Uani 1 1 d . . . . .
C26 C 0.83505(19) 0.80250(12) 0.60462(8) 0.0337(4) Uani 1 1 d . . . . .
C27 C 0.81607(17) 0.71985(11) 0.60619(7) 0.0288(4) Uani 1 1 d . . . . .
H27 H 0.7392 0.7005 0.6054 0.035 Uiso 1 1 calc R U . . .
C28 C 1.1660(2) 0.80323(16) 0.61610(14) 0.0630(8) Uani 1 1 d . . . . .
C29 C 1.2177(3) 0.86136(18) 0.56977(17) 0.0753(10) Uani 1 1 d . . . . .
H29A H 1.2948 0.8802 0.5753 0.113 Uiso 1 1 calc R U . . .
H29B H 1.1661 0.9076 0.5663 0.113 Uiso 1 1 calc R U . . .
H29C H 1.2254 0.8334 0.5381 0.113 Uiso 1 1 calc R U . . .
C30 C 1.1631(4) 0.8437(2) 0.66773(17) 0.0891(12) Uani 1 1 d . . . . .
H30A H 1.2422 0.8612 0.6712 0.134 Uiso 1 1 calc R U . . .
H30B H 1.1337 0.8047 0.6971 0.134 Uiso 1 1 calc R U . . .
H30C H 1.1117 0.8905 0.6673 0.134 Uiso 1 1 calc R U . . .
C31 C 1.2479(3) 0.73157(19) 0.62006(19) 0.0806(12) Uani 1 1 d . . . . .
H31A H 1.3238 0.7503 0.6271 0.121 Uiso 1 1 calc R U . . .
H31B H 1.2582 0.7064 0.5873 0.121 Uiso 1 1 calc R U . . .
H31C H 1.2142 0.6920 0.6483 0.121 Uiso 1 1 calc R U . . .
C32 C 0.78515(15) 0.68812(10) 0.42650(6) 0.0224(3) Uani 1 1 d . . . . .
C33 C 0.69222(16) 0.73957(11) 0.42039(7) 0.0275(3) Uani 1 1 d . . . . .
H33 H 0.6165 0.7169 0.4213 0.033 Uiso 1 1 calc R U . . .
C35 C 0.81962(18) 0.85375(11) 0.41290(8) 0.0329(4) Uani 1 1 d . . . . .
C34 C 0.70648(18) 0.82321(11) 0.41293(8) 0.0319(4) Uani 1 1 d . . . . .
C36 C 0.91579(17) 0.80419(11) 0.41997(8) 0.0303(4) Uani 1 1 d . . . . .
C38 C 1.03922(19) 0.83813(12) 0.42095(10) 0.0411(5) Uani 1 1 d . . . . .
C37 C 0.89480(15) 0.72083(10) 0.42574(7) 0.0259(3) Uani 1 1 d . . . . .
H37 H 0.9584 0.6856 0.4292 0.031 Uiso 1 1 calc R U . . .
C39 C 1.1255(2) 0.77047(15) 0.43155(14) 0.0572(7) Uani 1 1 d . . . . .
H39A H 1.2019 0.7942 0.4338 0.086 Uiso 1 1 calc R U . . .
H39B H 1.1332 0.7352 0.4033 0.086 Uiso 1 1 calc R U . . .
H39C H 1.0965 0.7389 0.4644 0.086 Uiso 1 1 calc R U . . .
C40 C 1.0379(2) 0.89239(15) 0.46542(11) 0.0501(6) Uani 1 1 d . . . . .
H40A H 1.1178 0.9100 0.4674 0.075 Uiso 1 1 calc R U . . .
H40B H 1.0053 0.8621 0.4982 0.075 Uiso 1 1 calc R U . . .
H40C H 0.9897 0.9397 0.4590 0.075 Uiso 1 1 calc R U . . .
C41 C 1.0868(3) 0.88416(17) 0.36823(12) 0.0605(8) Uani 1 1 d . . . . .
H41A H 1.1616 0.9101 0.3707 0.091 Uiso 1 1 calc R U . . .
H41B H 1.0309 0.9254 0.3591 0.091 Uiso 1 1 calc R U . . .
H41C H 1.0983 0.8462 0.3415 0.091 Uiso 1 1 calc R U . . .
C42 C 0.6026(2) 0.87801(13) 0.40339(10) 0.0440(5) Uani 1 1 d . . . . .
C43 C 0.5782(3) 0.93631(16) 0.44660(12) 0.0585(7) Uani 1 1 d . . . . .
H43A H 0.5153 0.9730 0.4390 0.088 Uiso 1 1 calc R U . . .
H43B H 0.6491 0.9677 0.4480 0.088 Uiso 1 1 calc R U . . .
H43C H 0.5548 0.9050 0.4801 0.088 Uiso 1 1 calc R U . . .
C44 C 0.6289(3) 0.92611(18) 0.34980(12) 0.0638(8) Uani 1 1 d . . . . .
H44A H 0.5631 0.9614 0.3442 0.096 Uiso 1 1 calc R U . . .
H44B H 0.6406 0.8886 0.3228 0.096 Uiso 1 1 calc R U . . .
H44C H 0.6998 0.9589 0.3483 0.096 Uiso 1 1 calc R U . . .
C45 C 0.4908(2) 0.82916(16) 0.40399(13) 0.0568(7) Uani 1 1 d . . . . .
H45A H 0.4270 0.8658 0.3976 0.085 Uiso 1 1 calc R U . . .
H45B H 0.4708 0.7983 0.4379 0.085 Uiso 1 1 calc R U . . .
H45C H 0.5027 0.7919 0.3768 0.085 Uiso 1 1 calc R U . . .
C46 C 0.2807(3) 0.9401(2) -0.22083(10) 0.0698(9) Uani 1 1 d . . . . .
H46A H 0.3513 0.9429 -0.2466 0.105 Uiso 1 1 calc R U . . .
H46B H 0.2201 0.9738 -0.2342 0.105 Uiso 1 1 calc R U . . .
H46C H 0.2526 0.8840 -0.2139 0.105 Uiso 1 1 calc R U . . .
C47 C 0.3083(2) 0.96992(15) -0.17165(9) 0.0447(5) Uani 1 1 d . . . . .
C48 C 0.22310(14) 0.99032(10) -0.08662(6) 0.0207(3) Uani 1 1 d . . . . .
C49 C 0.27400(14) 0.94364(10) -0.04979(6) 0.0215(3) Uani 1 1 d . . . . .
H49 H 0.3053 0.8923 -0.0566 0.026 Uiso 1 1 calc R U . . .
C50 C 0.27805(13) 0.97400(9) -0.00261(6) 0.0193(3) Uani 1 1 d . . . . .
C51 C 0.22975(13) 1.04810(9) 0.00929(6) 0.0179(3) Uani 1 1 d . . . . .
C52 C 0.17769(13) 1.09240(9) -0.02912(6) 0.0187(3) Uani 1 1 d . . . . .
H52 H 0.1435 1.1428 -0.0218 0.022 Uiso 1 1 calc R U . . .
C53 C 0.17410(13) 1.06532(9) -0.07786(6) 0.0181(3) Uani 1 1 d . . . . .
C54 C 0.44353(15) 0.90850(10) 0.02473(7) 0.0254(3) Uani 1 1 d . . . . .
C55 C 0.49255(17) 0.87940(13) 0.07266(9) 0.0370(4) Uani 1 1 d . . . . .
H55A H 0.5625 0.8476 0.0634 0.056 Uiso 1 1 calc R U . . .
H55B H 0.4342 0.8457 0.0959 0.056 Uiso 1 1 calc R U . . .
H55C H 0.5132 0.9258 0.0902 0.056 Uiso 1 1 calc R U . . .
C56 C 0.11900(13) 1.11062(9) -0.12138(6) 0.0188(3) Uani 1 1 d . . . . .
H56 H 0.1786 1.1111 -0.1531 0.023 Uiso 1 1 calc R U . . .
C57 C 0.01431(13) 1.06428(9) -0.13301(6) 0.0190(3) Uani 1 1 d . . . . .
C58 C -0.01474(15) 1.06928(10) -0.18284(6) 0.0229(3) Uani 1 1 d . . . . .
C59 C 0.0087(2) 1.18342(13) -0.24435(8) 0.0371(4) Uani 1 1 d . . . . .
C60 C 0.1002(3) 1.23250(19) -0.28002(11) 0.0607(8) Uani 1 1 d . . . . .
H60A H 0.0629 1.2757 -0.2996 0.091 Uiso 1 1 calc R U . . .
H60B H 0.1436 1.1978 -0.3042 0.091 Uiso 1 1 calc R U . . .
H60C H 0.1540 1.2561 -0.2597 0.091 Uiso 1 1 calc R U . . .
C61 C 0.09085(14) 1.19936(10) -0.11428(6) 0.0212(3) Uani 1 1 d . . . . .
C62 C -0.02144(15) 1.22854(10) -0.11259(7) 0.0261(3) Uani 1 1 d . . . . .
H62 H -0.0840 1.1914 -0.1120 0.031 Uiso 1 1 calc R U . . .
C63 C -0.04654(16) 1.31071(11) -0.11173(8) 0.0292(4) Uani 1 1 d . . . . .
C64 C 0.04727(17) 1.36312(10) -0.11056(8) 0.0290(4) Uani 1 1 d . . . . .
C65 C 0.16344(16) 1.33631(10) -0.11145(7) 0.0265(3) Uani 1 1 d . . . . .
C66 C 0.18193(15) 1.25369(10) -0.11380(7) 0.0236(3) Uani 1 1 d . . . . .
H66 H 0.2592 1.2339 -0.1151 0.028 Uiso 1 1 calc R U . . .
C67 C -0.17172(18) 1.34132(12) -0.11428(10) 0.0392(5) Uani 1 1 d . . . . .
C68 C -0.2552(2) 1.27180(15) -0.11869(14) 0.0580(8) Uani 1 1 d . . . . .
H68A H -0.3338 1.2929 -0.1203 0.087 Uiso 1 1 calc R U . . .
H68B H -0.2568 1.2323 -0.0884 0.087 Uiso 1 1 calc R U . . .
H68C H -0.2283 1.2457 -0.1503 0.087 Uiso 1 1 calc R U . . .
C69 C -0.1721(3) 1.40095(17) -0.16297(12) 0.0571(7) Uani 1 1 d . . . . .
H69A H -0.2525 1.4166 -0.1663 0.086 Uiso 1 1 calc R U . . .
H69B H -0.1381 1.3751 -0.1938 0.086 Uiso 1 1 calc R U . . .
H69C H -0.1258 1.4491 -0.1598 0.086 Uiso 1 1 calc R U . . .
C70 C -0.2199(2) 1.38172(15) -0.06523(11) 0.0470(6) Uani 1 1 d . . . . .
H70A H -0.2979 1.4028 -0.0686 0.071 Uiso 1 1 calc R U . . .
H70B H -0.1678 1.4262 -0.0609 0.071 Uiso 1 1 calc R U . . .
H70C H -0.2248 1.3420 -0.0349 0.071 Uiso 1 1 calc R U . . .
C71 C 0.26603(17) 1.39449(11) -0.10979(9) 0.0346(4) Uani 1 1 d . . . . .
C72 C 0.2812(3) 1.45651(15) -0.15786(12) 0.0556(7) Uani 1 1 d . . . . .
H72A H 0.3480 1.4921 -0.1566 0.083 Uiso 1 1 calc R U . . .
H72B H 0.2103 1.4887 -0.1582 0.083 Uiso 1 1 calc R U . . .
H72C H 0.2951 1.4281 -0.1894 0.083 Uiso 1 1 calc R U . . .
C73 C 0.2463(2) 1.43745(14) -0.05939(11) 0.0468(6) Uani 1 1 d . . . . .
H73A H 0.3122 1.4740 -0.0587 0.070 Uiso 1 1 calc R U . . .
H73B H 0.2401 1.3971 -0.0293 0.070 Uiso 1 1 calc R U . . .
H73C H 0.1740 1.4684 -0.0582 0.070 Uiso 1 1 calc R U . . .
C74 C 0.38192(19) 1.34993(14) -0.10928(12) 0.0474(6) Uani 1 1 d . . . . .
H74A H 0.4441 1.3886 -0.1065 0.071 Uiso 1 1 calc R U . . .
H74B H 0.4009 1.3238 -0.1415 0.071 Uiso 1 1 calc R U . . .
H74C H 0.3749 1.3090 -0.0795 0.071 Uiso 1 1 calc R U . . .
C75 C 0.23712(13) 1.07446(9) 0.06294(6) 0.0181(3) Uani 1 1 d . . . . .
H75 H 0.3182 1.0621 0.0701 0.022 Uiso 1 1 calc R U . . .
C76 C 0.15539(13) 1.02422(9) 0.10474(6) 0.0182(3) Uani 1 1 d . . . . .
C77 C 0.05791(13) 0.98295(9) 0.09464(6) 0.0184(3) Uani 1 1 d . . . . .
H77 H 0.0399 0.9871 0.0602 0.022 Uiso 1 1 calc R U . . .
C78 C 0.17791(14) 1.01790(10) 0.15582(7) 0.0226(3) Uani 1 1 d . . . . .
C79 C 0.10896(15) 0.97229(11) 0.19513(7) 0.0258(3) Uani 1 1 d . . . . .
H79 H 0.1256 0.9694 0.2298 0.031 Uiso 1 1 calc R U . . .
C80 C 0.2698(2) 1.11553(14) 0.19779(9) 0.0421(5) Uani 1 1 d . . . . .
C81 C 0.3871(3) 1.14646(18) 0.20365(10) 0.0564(7) Uani 1 1 d . . . . .
H81A H 0.3787 1.1967 0.2206 0.085 Uiso 1 1 calc R U . . .
H81B H 0.4340 1.1568 0.1694 0.085 Uiso 1 1 calc R U . . .
H81C H 0.4259 1.1063 0.2249 0.085 Uiso 1 1 calc R U . . .
C82 C 0.22090(14) 1.16419(9) 0.06785(6) 0.0198(3) Uani 1 1 d . . . . .
C83 C 0.11106(14) 1.19833(10) 0.07212(7) 0.0221(3) Uani 1 1 d . . . . .
H83 H 0.0452 1.1649 0.0709 0.026 Uiso 1 1 calc R U . . .
C84 C 0.09382(15) 1.27998(10) 0.07813(7) 0.0243(3) Uani 1 1 d . . . . .
C85 C 0.19406(16) 1.32696(10) 0.08139(7) 0.0275(4) Uani 1 1 d . . . . .
C86 C 0.30689(16) 1.29511(11) 0.07742(7) 0.0269(3) Uani 1 1 d . . . . .
C87 C 0.31688(14) 1.21307(10) 0.07027(7) 0.0232(3) Uani 1 1 d . . . . .
H87 H 0.3923 1.1898 0.0669 0.028 Uiso 1 1 calc R U . . .
C88 C 0.41567(18) 1.34614(12) 0.08153(8) 0.0338(4) Uani 1 1 d . . . . .
C89 C 0.52781(18) 1.29626(14) 0.07562(11) 0.0437(5) Uani 1 1 d . . . . .
H89A H 0.5951 1.3311 0.0773 0.066 Uiso 1 1 calc R U . . .
H89B H 0.5373 1.2733 0.0421 0.066 Uiso 1 1 calc R U . . .
H89C H 0.5225 1.2526 0.1037 0.066 Uiso 1 1 calc R U . . .
C90 C 0.4048(2) 1.38060(15) 0.13440(10) 0.0474(6) Uani 1 1 d . . . . .
H90A H 0.4752 1.4121 0.1364 0.071 Uiso 1 1 calc R U . . .
H90B H 0.3958 1.3362 0.1621 0.071 Uiso 1 1 calc R U . . .
H90C H 0.3364 1.4155 0.1385 0.071 Uiso 1 1 calc R U . . .
C91 C 0.4340(2) 1.41565(14) 0.03805(11) 0.0477(6) Uani 1 1 d . . . . .
H91A H 0.5019 1.4482 0.0422 0.072 Uiso 1 1 calc R U . . .
H91B H 0.3644 1.4495 0.0400 0.072 Uiso 1 1 calc R U . . .
H91C H 0.4471 1.3935 0.0043 0.072 Uiso 1 1 calc R U . . .
C92 C -0.02947(17) 1.31569(11) 0.08042(8) 0.0323(4) Uani 1 1 d . . . . .
C93 C -0.11971(18) 1.25154(13) 0.07367(12) 0.0466(6) Uani 1 1 d . . . . .
H93A H -0.1965 1.2765 0.0736 0.070 Uiso 1 1 calc R U . . .
H93B H -0.1237 1.2089 0.1023 0.070 Uiso 1 1 calc R U . . .
H93C H -0.0966 1.2282 0.0407 0.070 Uiso 1 1 calc R U . . .
C94 C -0.0317(2) 1.38209(13) 0.03534(9) 0.0407(5) Uani 1 1 d . . . . .
H94A H -0.1112 1.4026 0.0358 0.061 Uiso 1 1 calc R U . . .
H94B H -0.0065 1.3595 0.0023 0.061 Uiso 1 1 calc R U . . .
H94C H 0.0212 1.4263 0.0393 0.061 Uiso 1 1 calc R U . . .
C95 C -0.0693(2) 1.34828(14) 0.13315(10) 0.0446(5) Uani 1 1 d . . . . .
H95A H -0.1479 1.3705 0.1336 0.067 Uiso 1 1 calc R U . . .
H95B H -0.0151 1.3908 0.1386 0.067 Uiso 1 1 calc R U . . .
H95C H -0.0704 1.3043 0.1609 0.067 Uiso 1 1 calc R U . . .
C96 C 0.94560(14) 0.51348(10) 0.40486(6) 0.0219(3) Uiso 1 1 d . . . . .
H96 H 0.9590 0.5092 0.4400 0.026 Uiso 1 1 calc R U . . .
C97 C 0.7334(2) 0.86192(12) 0.60042(10) 0.0409(5) Uani 1 1 d . . . . .
C98 C 0.6211(2) 0.81817(15) 0.59326(13) 0.0546(7) Uani 1 1 d . . . . .
H98A H 0.5602 0.8578 0.5883 0.082 Uiso 1 1 calc R U . . .
H98B H 0.5953 0.7812 0.6241 0.082 Uiso 1 1 calc R U . . .
H98C H 0.6362 0.7875 0.5628 0.082 Uiso 1 1 calc R U . . .
C99 C 0.7084(3) 0.90512(18) 0.65051(12) 0.0676(8) Uani 1 1 d . . . . .
H99A H 0.6439 0.9427 0.6477 0.101 Uiso 1 1 calc R U . . .
H99B H 0.7783 0.9350 0.6553 0.101 Uiso 1 1 calc R U . . .
H99C H 0.6870 0.8651 0.6803 0.101 Uiso 1 1 calc R U . . .
C100 C 0.7621(2) 0.92274(15) 0.55290(12) 0.0540(6) Uani 1 1 d . . . . .
H11V H 0.6976 0.9607 0.5513 0.081 Uiso 1 1 calc R U . . .
H11W H 0.7732 0.8941 0.5215 0.081 Uiso 1 1 calc R U . . .
H11X H 0.8338 0.9524 0.5555 0.081 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
C01 Cl1 1.523(8) . ?
C01 Cl2 1.962(8) . ?
C02 Cl3 1.745(2) . ?
C02 Cl4 1.748(2) . ?
O1 C11 1.205(4) . ?
O2 C20 1.370(3) . ?
O2 C19 1.404(2) . ?
O3 C20 1.194(4) . ?
O4 C25 1.389(3) . ?
O5 C35 1.386(2) . ?
O6 C2 1.353(3) . ?
O6 C3 1.397(2) . ?
O7 C2 1.186(3) . ?
O8 C15 1.371(2) . ?
O8 C14 1.3978(19) . ?
O9 C15 1.193(3) . ?
O10 C11 1.309(3) . ?
O10 C10 1.407(2) . ?
O11 C80 1.365(3) . ?
O11 C78 1.3991(19) . ?
O12 C80 1.182(3) . ?
O13 C85 1.382(2) . ?
O14 C64 1.383(2) . ?
O15 C59 1.197(3) . ?
O16 C59 1.364(2) . ?
O16 C58 1.404(2) . ?
O17 C47 1.347(3) . ?
O17 C48 1.4050(19) . ?
O18 C47 1.193(3) . ?
O19 C54 1.3708(19) . ?
O19 C50 1.4020(19) . ?
O20 C54 1.189(2) . ?
C1 C2 1.493(3) . ?
C3 C4 1.381(3) . ?
C3 C5 1.392(2) . ?
C4 C19 1.379(2) 2_766 ?
C5 C96 1.392(2) . ?
C5 C6 1.528(2) . ?
C6 C32 1.518(2) . ?
C6 C7 1.525(2) . ?
C7 C14 1.392(2) . ?
C7 C8 1.394(2) . ?
C8 C9 1.394(2) . ?
C9 C10 1.394(2) . ?
C9 C17 1.522(2) . ?
C10 C13 1.380(2) . ?
C11 C12 1.497(4) . ?
C13 C14 1.383(2) . ?
C15 C16 1.496(3) . ?
C17 C18 1.521(2) . ?
C17 C22 1.524(2) . ?
C18 C19 1.390(2) . ?
C18 C96 1.391(2) 2_766 ?
C19 C4 1.379(2) 2_766 ?
C20 C21 1.496(4) . ?
C22 C23 1.380(3) . ?
C22 C27 1.392(2) . ?
C23 C24 1.400(3) . ?
C24 C25 1.396(3) . ?
C24 C28 1.539(3) . ?
C25 C26 1.415(3) . ?
C26 C27 1.389(3) . ?
C26 C97 1.546(3) . ?
C28 C31 1.527(4) . ?
C28 C29 1.530(5) . ?
C28 C30 1.559(5) . ?
C32 C37 1.378(2) . ?
C32 C33 1.392(2) . ?
C33 C34 1.394(3) . ?
C35 C34 1.405(3) . ?
C35 C36 1.408(3) . ?
C34 C42 1.543(3) . ?
C36 C37 1.399(2) . ?
C36 C38 1.541(3) . ?
C38 C40 1.535(3) . ?
C38 C39 1.537(3) . ?
C38 C41 1.543(4) . ?
C42 C45 1.526(4) . ?
C42 C44 1.539(4) . ?
C42 C43 1.552(4) . ?
C46 C47 1.496(3) . ?
C48 C49 1.379(2) . ?
C48 C53 1.395(2) . ?
C49 C50 1.382(2) . ?
C50 C51 1.396(2) . ?
C51 C52 1.397(2) . ?
C51 C75 1.522(2) . ?
C52 C53 1.397(2) . ?
C53 C56 1.523(2) . ?
C54 C55 1.490(3) . ?
C56 C57 1.518(2) . ?
C56 C61 1.534(2) . ?
C57 C58 1.387(2) . ?
C57 C77 1.392(2) 2_575 ?
C58 C79 1.383(2) 2_575 ?
C59 C60 1.496(3) . ?
C61 C62 1.383(2) . ?
C61 C66 1.392(2) . ?
C62 C63 1.399(2) . ?
C63 C64 1.399(3) . ?
C63 C67 1.543(3) . ?
C64 C65 1.414(3) . ?
C65 C66 1.397(2) . ?
C65 C71 1.541(3) . ?
C67 C68 1.531(3) . ?
C67 C70 1.537(3) . ?
C67 C69 1.541(4) . ?
C71 C74 1.533(3) . ?
C71 C72 1.541(3) . ?
C71 C73 1.545(3) . ?
C75 C82 1.520(2) . ?
C75 C76 1.525(2) . ?
C76 C77 1.391(2) . ?
C76 C78 1.392(2) . ?
C77 C57 1.392(2) 2_575 ?
C78 C79 1.376(3) . ?
C79 C58 1.383(2) 2_575 ?
C80 C81 1.485(3) . ?
C82 C83 1.386(2) . ?
C82 C87 1.390(2) . ?
C83 C84 1.393(2) . ?
C84 C85 1.417(2) . ?
C84 C92 1.540(2) . ?
C85 C86 1.402(3) . ?
C86 C87 1.397(2) . ?
C86 C88 1.541(2) . ?
C88 C90 1.534(3) . ?
C88 C89 1.536(3) . ?
C88 C91 1.538(3) . ?
C92 C93 1.533(3) . ?
C92 C95 1.537(3) . ?
C92 C94 1.543(3) . ?
C96 C18 1.391(2) 2_766 ?
C97 C100 1.527(4) . ?
C97 C98 1.533(4) . ?
C97 C99 1.543(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
Cl1 C01 Cl2 114.2(2) . . ?
Cl3 C02 Cl4 113.18(13) . . ?
C20 O2 C19 117.31(18) . . ?
C2 O6 C3 118.76(15) . . ?
C15 O8 C14 119.01(14) . . ?
C11 O10 C10 120.13(18) . . ?
C80 O11 C78 118.49(16) . . ?
C59 O16 C58 117.21(15) . . ?
C47 O17 C48 117.56(16) . . ?
C54 O19 C50 117.36(13) . . ?
O7 C2 O6 123.5(2) . . ?
O7 C2 C1 127.1(2) . . ?
O6 C2 C1 109.4(2) . . ?
C4 C3 C5 122.52(16) . . ?
C4 C3 O6 119.75(15) . . ?
C5 C3 O6 117.58(15) . . ?
C19 C4 C3 118.30(16) 2_766 . ?
C96 C5 C3 116.83(15) . . ?
C96 C5 C6 122.89(14) . . ?
C3 C5 C6 120.27(14) . . ?
C32 C6 C7 115.58(13) . . ?
C32 C6 C5 111.13(14) . . ?
C7 C6 C5 109.42(13) . . ?
C14 C7 C8 117.63(15) . . ?
C14 C7 C6 117.98(14) . . ?
C8 C7 C6 124.31(15) . . ?
C9 C8 C7 122.43(15) . . ?
C8 C9 C10 116.71(15) . . ?
C8 C9 C17 124.12(15) . . ?
C10 C9 C17 119.16(15) . . ?
C13 C10 C9 123.09(16) . . ?
C13 C10 O10 117.58(15) . . ?
C9 C10 O10 119.20(15) . . ?
O1 C11 O10 121.2(3) . . ?
O1 C11 C12 127.3(3) . . ?
O10 C11 C12 111.2(3) . . ?
C10 C13 C14 117.84(16) . . ?
C13 C14 C7 122.17(15) . . ?
C13 C14 O8 121.37(15) . . ?
C7 C14 O8 116.38(15) . . ?
O9 C15 O8 123.32(17) . . ?
O9 C15 C16 126.47(18) . . ?
O8 C15 C16 110.21(17) . . ?
C18 C17 C9 111.79(13) . . ?
C18 C17 C22 111.67(14) . . ?
C9 C17 C22 115.73(14) . . ?
C19 C18 C96 117.34(15) . 2_766 ?
C19 C18 C17 120.14(15) . . ?
C96 C18 C17 122.46(15) 2_766 . ?
C4 C19 C18 122.14(16) 2_766 . ?
C4 C19 O2 120.97(16) 2_766 . ?
C18 C19 O2 116.84(15) . . ?
O3 C20 O2 123.2(2) . . ?
O3 C20 C21 127.0(3) . . ?
O2 C20 C21 109.7(3) . . ?
C23 C22 C27 118.36(17) . . ?
C23 C22 C17 122.05(16) . . ?
C27 C22 C17 119.33(16) . . ?
C22 C23 C24 122.59(19) . . ?
C25 C24 C23 117.04(19) . . ?
C25 C24 C28 122.4(2) . . ?
C23 C24 C28 120.5(2) . . ?
O4 C25 C24 118.3(2) . . ?
O4 C25 C26 119.23(19) . . ?
C24 C25 C26 122.50(18) . . ?
C27 C26 C25 116.96(18) . . ?
C27 C26 C97 120.52(19) . . ?
C25 C26 C97 122.51(18) . . ?
C26 C27 C22 122.45(18) . . ?
C31 C28 C29 108.1(3) . . ?
C31 C28 C24 111.0(2) . . ?
C29 C28 C24 111.1(2) . . ?
C31 C28 C30 105.9(3) . . ?
C29 C28 C30 110.6(3) . . ?
C24 C28 C30 110.0(3) . . ?
C37 C32 C33 119.02(16) . . ?
C37 C32 C6 121.68(15) . . ?
C33 C32 C6 119.22(15) . . ?
C32 C33 C34 122.20(17) . . ?
O5 C35 C34 116.32(18) . . ?
O5 C35 C36 120.56(19) . . ?
C34 C35 C36 123.12(17) . . ?
C33 C34 C35 116.69(16) . . ?
C33 C34 C42 120.66(19) . . ?
C35 C34 C42 122.62(18) . . ?
C37 C36 C35 116.62(17) . . ?
C37 C36 C38 120.50(17) . . ?
C35 C36 C38 122.88(17) . . ?
C40 C38 C39 105.7(2) . . ?
C40 C38 C36 110.27(18) . . ?
C39 C38 C36 111.52(17) . . ?
C40 C38 C41 111.24(19) . . ?
C39 C38 C41 107.4(2) . . ?
C36 C38 C41 110.6(2) . . ?
C32 C37 C36 122.29(16) . . ?
C45 C42 C44 107.4(2) . . ?
C45 C42 C34 111.78(18) . . ?
C44 C42 C34 109.9(2) . . ?
C45 C42 C43 107.2(2) . . ?
C44 C42 C43 110.3(2) . . ?
C34 C42 C43 110.23(19) . . ?
O18 C47 O17 122.2(2) . . ?
O18 C47 C46 127.5(3) . . ?
O17 C47 C46 110.3(2) . . ?
C49 C48 C53 122.95(14) . . ?
C49 C48 O17 118.47(14) . . ?
C53 C48 O17 118.50(14) . . ?
C48 C49 C50 117.87(14) . . ?
C49 C50 C51 122.54(14) . . ?
C49 C50 O19 121.02(14) . . ?
C51 C50 O19 116.43(14) . . ?
C50 C51 C52 117.23(14) . . ?
C50 C51 C75 117.86(13) . . ?
C52 C51 C75 124.91(13) . . ?
C53 C52 C51 122.39(14) . . ?
C48 C53 C52 116.99(14) . . ?
C48 C53 C56 118.00(14) . . ?
C52 C53 C56 125.00(13) . . ?
O20 C54 O19 123.14(16) . . ?
O20 C54 C55 126.13(17) . . ?
O19 C54 C55 110.71(16) . . ?
C57 C56 C53 110.81(13) . . ?
C57 C56 C61 112.06(13) . . ?
C53 C56 C61 115.42(13) . . ?
C58 C57 C77 117.17(14) . 2_575 ?
C58 C57 C56 120.56(14) . . ?
C77 C57 C56 122.25(14) 2_575 . ?
C79 C58 C57 122.39(16) 2_575 . ?
C79 C58 O16 120.10(15) 2_575 . ?
C57 C58 O16 117.48(14) . . ?
O15 C59 O16 123.50(19) . . ?
O15 C59 C60 126.3(2) . . ?
O16 C59 C60 110.2(2) . . ?
C62 C61 C66 118.63(15) . . ?
C62 C61 C56 122.00(15) . . ?
C66 C61 C56 119.16(14) . . ?
C61 C62 C63 122.55(16) . . ?
C62 C63 C64 116.96(16) . . ?
C62 C63 C67 120.75(16) . . ?
C64 C63 C67 122.24(16) . . ?
O14 C64 C63 117.11(16) . . ?
O14 C64 C65 120.15(16) . . ?
C63 C64 C65 122.74(16) . . ?
C66 C65 C64 116.90(16) . . ?
C66 C65 C71 120.79(16) . . ?
C64 C65 C71 122.32(16) . . ?
C61 C66 C65 122.19(16) . . ?
C68 C67 C70 107.3(2) . . ?
C68 C67 C69 107.2(2) . . ?
C70 C67 C69 110.39(19) . . ?
C68 C67 C63 111.18(16) . . ?
C70 C67 C63 111.22(18) . . ?
C69 C67 C63 109.5(2) . . ?
C74 C71 C72 107.2(2) . . ?
C74 C71 C65 111.98(15) . . ?
C72 C71 C65 110.57(19) . . ?
C74 C71 C73 106.03(19) . . ?
C72 C71 C73 110.73(19) . . ?
C65 C71 C73 110.19(17) . . ?
C82 C75 C51 115.09(13) . . ?
C82 C75 C76 111.21(12) . . ?
C51 C75 C76 111.36(12) . . ?
C77 C76 C78 117.12(15) . . ?
C77 C76 C75 123.30(14) . . ?
C78 C76 C75 119.59(14) . . ?
C76 C77 C57 122.63(14) . 2_575 ?
C79 C78 C76 122.45(15) . . ?
C79 C78 O11 119.93(14) . . ?
C76 C78 O11 117.43(15) . . ?
C78 C79 C58 118.19(15) . 2_575 ?
O12 C80 O11 122.7(2) . . ?
O12 C80 C81 126.9(2) . . ?
O11 C80 C81 110.4(2) . . ?
C83 C82 C87 118.72(15) . . ?
C83 C82 C75 121.33(14) . . ?
C87 C82 C75 119.91(14) . . ?
C82 C83 C84 122.30(15) . . ?
C83 C84 C85 116.86(15) . . ?
C83 C84 C92 120.27(15) . . ?
C85 C84 C92 122.87(15) . . ?
O13 C85 C86 116.20(16) . . ?
O13 C85 C84 120.90(16) . . ?
C86 C85 C84 122.90(15) . . ?
C87 C86 C85 116.60(15) . . ?
C87 C86 C88 120.59(16) . . ?
C85 C86 C88 122.80(16) . . ?
C82 C87 C86 122.60(15) . . ?
C90 C88 C89 107.43(18) . . ?
C90 C88 C91 109.47(18) . . ?
C89 C88 C91 106.07(19) . . ?
C90 C88 C86 110.78(17) . . ?
C89 C88 C86 111.92(16) . . ?
C91 C88 C86 110.99(17) . . ?
C93 C92 C95 106.76(19) . . ?
C93 C92 C84 111.29(15) . . ?
C95 C92 C84 111.14(17) . . ?
C93 C92 C94 106.48(19) . . ?
C95 C92 C94 111.29(16) . . ?
C84 C92 C94 109.76(17) . . ?
C18 C96 C5 122.78(15) 2_766 . ?
C100 C97 C98 106.1(2) . . ?
C100 C97 C99 111.0(2) . . ?
C98 C97 C99 108.0(2) . . ?
C100 C97 C26 110.50(19) . . ?
C98 C97 C26 111.57(17) . . ?
C99 C97 C26 109.6(2) . . ?

_refine_diff_density_max         1.478
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_jon201808c@113k4_0m
_database_code_depnum_ccdc_archive 'CCDC 1934748'
loop_
_audit_author_name
_audit_author_address
'Yoshitaka Matsushita'
;National Institute for Materials Science
Japan
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            rcct-3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112.95 H130.95 Cl15.56 O28'
_chemical_formula_weight         2488.20

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   14.334(2)
_cell_length_b                   15.534(2)
_cell_length_c                   16.891(2)
_cell_angle_alpha                69.752(4)
_cell_angle_beta                 70.947(4)
_cell_angle_gamma                76.995(3)
_cell_volume                     3308.6(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6240
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      20.11

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1297
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.388
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9231
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_process_details   
;
CrystalClear (Rigaku, 1997--2002)
;
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            10352
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         20.112
_diffrn_reflns_theta_full        20.112
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             8228
_reflns_number_gt                7053
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    0.948

_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       'CrystalClear (Rigaku, 1997--2002)'
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8228
_refine_ls_number_parameters     1248
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.1284
_refine_ls_wR_factor_ref         0.3532
_refine_ls_wR_factor_gt          0.3328
_refine_ls_goodness_of_fit_ref   1.636
_refine_ls_restrained_S_all      1.636
_refine_ls_shift/su_max          2.862
_refine_ls_shift/su_mean         0.021

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
C0 C 0.7154(15) 0.1102(14) 0.3082(16) 0.040(5) Uiso 1 1 d . . . . .
H0 H 0.663127 0.130519 0.351974 0.047 Uiso 1 1 calc R U . . .
C00T C 0.6193(12) 0.0312(12) 0.6238(13) 0.026(4) Uiso 1 1 d . . . . .
C00Z C 0.9057(12) 0.2467(13) 0.4821(14) 0.029(5) Uani 1 1 d . . . . .
C01B C 0.4760(11) 0.3513(11) 0.5880(12) 0.020(4) Uiso 1 1 d . . . . .
C01C C 0.6296(13) 0.6299(13) 0.4072(14) 0.035(5) Uiso 1 1 d . . . . .
C01D C 0.6342(15) -0.2496(15) 0.6219(15) 0.039(5) Uiso 1 1 d . . . . .
C01E C 0.6827(11) 0.0766(12) 0.5436(12) 0.021(4) Uiso 1 1 d . . . . .
H01E H 0.677038 0.142212 0.524545 0.025 Uiso 1 1 calc R U . . .
C01F C 0.9548(16) 0.4438(14) 0.4289(16) 0.048(6) Uani 1 1 d . . . . .
C01G C 0.8669(13) 0.3267(14) 0.4399(14) 0.034(5) Uiso 1 1 d . . . . .
C01H C 1.0434(14) 0.2058(13) 0.5395(14) 0.034(5) Uiso 1 1 d . . . . .
C01I C 0.9495(13) -0.0048(13) 0.1225(14) 0.036(5) Uiso 1 1 d . . . . .
C01J C 0.6950(14) 0.1155(12) 0.2332(13) 0.035(5) Uani 1 1 d . . . . .
C01K C 0.7342(14) 0.3534(14) 0.7770(15) 0.042(5) Uiso 1 1 d . . . . .
C01L C 0.8181(13) 0.3352(12) 0.3768(12) 0.027(5) Uani 1 1 d . . . . .
C01N C 0.866(2) 0.0372(14) 0.1873(15) 0.063(8) Uani 1 1 d . . . . .
C01O C 0.8047(15) 0.3228(17) 0.698(2) 0.065(8) Uani 1 1 d . . . . .
H01A H 0.795159 0.260010 0.703885 0.097 Uiso 1 1 calc R U . . .
H01B H 0.873838 0.323754 0.694834 0.097 Uiso 1 1 calc R U . . .
H01C H 0.789879 0.365298 0.643500 0.097 Uiso 1 1 calc R U . . .
C01P C 0.5120(11) 0.2684(12) 0.6332(12) 0.024(4) Uiso 1 1 d . . . . .
H01P H 0.542568 0.267842 0.675590 0.028 Uiso 1 1 calc R U . . .
C01Q C 0.6104(19) -0.1249(16) 0.8009(18) 0.059(7) Uani 1 1 d . . . . .
C01S C 0.4877(13) 0.4414(13) 0.5979(14) 0.034(5) Uiso 1 1 d . . . . .
H01S H 0.422534 0.481890 0.598874 0.041 Uiso 1 1 calc R U . . .
C01T C 0.4621(12) 0.1860(13) 0.5620(13) 0.029(5) Uani 1 1 d . . . . .
C01U C 0.8071(12) 0.2555(12) 0.3646(13) 0.030(5) Uiso 1 1 d . . . . .
H01U H 0.774194 0.259617 0.322571 0.036 Uiso 1 1 calc R U . . .
C01V C 0.9096(17) -0.1671(14) 0.4860(17) 0.046(6) Uani 1 1 d . . . . .
C01W C 0.2614(18) -0.0956(18) 0.8305(19) 0.069(7) Uiso 1 1 d . . . . .
C01X C 0.6493(16) -0.3492(15) 0.6539(17) 0.052(6) Uiso 1 1 d . . . . .
H01D H 0.711465 -0.372697 0.617228 0.078 Uiso 1 1 calc R U . . .
H01F H 0.593585 -0.374255 0.651729 0.078 Uiso 1 1 calc R U . . .
H01G H 0.653206 -0.368356 0.714588 0.078 Uiso 1 1 calc R U . . .
C01Y C 0.4425(14) 0.4711(13) 0.7420(13) 0.036(5) Uani 1 1 d . . . . .
H01Y H 0.378607 0.495542 0.732859 0.043 Uiso 1 1 calc R U . . .
C01Z C 0.7096(15) 0.4512(15) 0.0850(16) 0.051(6) Uiso 1 1 d . . . . .
C02A C 0.5217(19) 0.5135(16) 0.1484(19) 0.067(7) Uani 1 1 d . . . . .
C02B C 0.6301(15) 0.4761(14) 0.1574(16) 0.047(6) Uani 1 1 d . . . . .
C02C C 0.7542(11) 0.0261(11) 0.4913(12) 0.021(4) Uiso 1 1 d . . . . .
C02D C 0.4169(17) 0.6817(16) 0.5273(17) 0.048(6) Uiso 1 1 d . . . . .
C02E C 0.8087(13) 0.0766(13) 0.3250(13) 0.033(5) Uani 1 1 d . . . . .
C02F C 0.5555(14) 0.4302(14) 0.8286(15) 0.037(5) Uiso 1 1 d . . . . .
C02G C 0.7824(15) 0.4316(14) 0.3214(15) 0.044(6) Uani 1 1 d . . . . .
H02G H 0.841767 0.465773 0.298415 0.053 Uiso 1 1 calc R U . . .
C02H C 0.6891(15) 0.7632(13) 0.3911(13) 0.031(5) Uani 1 1 d . . . . .
C02I C 0.306(2) 0.4852(16) 0.5016(18) 0.056(7) Uani 1 1 d . . . . .
C02K C 0.4587(12) 0.4702(13) 0.8172(14) 0.030(5) Uiso 1 1 d . . . . .
C02L C 0.8829(13) 0.0407(12) 0.2633(15) 0.036(6) Uani 1 1 d . . . . .
H02L H 0.946755 0.017942 0.272904 0.043 Uiso 1 1 calc R U . . .
C02M C 0.259(2) -0.1827(19) 0.9096(18) 0.077(8) Uani 1 1 d . . . . .
H02A H 0.327479 -0.208916 0.912133 0.115 Uiso 1 1 calc R U . . .
H02B H 0.226709 -0.228308 0.903544 0.115 Uiso 1 1 calc R U . . .
H02C H 0.222196 -0.166400 0.963570 0.115 Uiso 1 1 calc R U . . .
C02N C 0.4172(18) 0.5817(17) 0.9054(17) 0.061(7) Uani 1 1 d . . . . .
H02D H 0.472799 0.552674 0.931399 0.092 Uiso 1 1 calc R U . . .
H02E H 0.364006 0.609980 0.945913 0.092 Uiso 1 1 calc R U . . .
H02F H 0.440195 0.629358 0.850053 0.092 Uiso 1 1 calc R U . . .
C02O C 0.2638(15) 0.3203(16) 0.3725(17) 0.053(7) Uani 1 1 d . . . . .
H02H H 0.198034 0.342629 0.367380 0.064 Uiso 1 1 calc R U . . .
H02I H 0.314143 0.304216 0.325141 0.064 Uiso 1 1 calc R U . . .
C02Q C 0.6996(12) -0.1140(12) 0.5969(13) 0.030(5) Uiso 1 1 d . . . . .
C02R C 0.7222(18) 0.2672(17) 0.8612(17) 0.064(7) Uiso 1 1 d . . . . .
H02J H 0.696975 0.219192 0.851418 0.095 Uiso 1 1 calc R U . . .
H02K H 0.675303 0.285766 0.911248 0.095 Uiso 1 1 calc R U . . .
H02M H 0.786983 0.242868 0.873480 0.095 Uiso 1 1 calc R U . . .
C02S C 0.549(2) -0.1761(17) 0.8841(17) 0.077(8) Uani 1 1 d . . . . .
H02N H 0.480410 -0.166275 0.881579 0.115 Uiso 1 1 calc R U . . .
H02O H 0.552502 -0.154271 0.931095 0.115 Uiso 1 1 calc R U . . .
H02P H 0.574333 -0.242129 0.895924 0.115 Uiso 1 1 calc R U . . .
C02T C 0.8434(16) 0.1680(15) 0.4129(15) 0.049(6) Uani 1 1 d . . . . .
C02U C 0.2993(18) -0.1341(18) 0.7560(18) 0.069(7) Uiso 1 1 d . . . . .
H02Q H 0.280739 -0.089024 0.704630 0.103 Uiso 1 1 calc R U . . .
H02R H 0.270550 -0.191114 0.771069 0.103 Uiso 1 1 calc R U . . .
H02S H 0.371964 -0.147677 0.742713 0.103 Uiso 1 1 calc R U . . .
C02V C 0.4548(16) 0.0821(15) 0.8325(16) 0.054(6) Uiso 1 1 d . . . . .
H02V H 0.502846 0.113349 0.835495 0.065 Uiso 1 1 calc R U . . .
C02W C 0.6546(17) 0.4662(14) 0.2346(15) 0.050(6) Uani 1 1 d . . . . .
H02W H 0.604900 0.479544 0.283618 0.060 Uiso 1 1 calc R U . . .
C02X C 0.7875(15) 0.4279(16) 0.7843(17) 0.054(7) Uani 1 1 d . . . . .
H02T H 0.803472 0.475445 0.727536 0.081 Uiso 1 1 calc R U . . .
H02U H 0.848871 0.397808 0.801149 0.081 Uiso 1 1 calc R U . . .
H02X H 0.743075 0.456588 0.828791 0.081 Uiso 1 1 calc R U . . .
C02Y C 0.3728(15) 0.0585(15) 0.9019(16) 0.053(6) Uiso 1 1 d . . . . .
C02Z C 0.4215(13) 0.2718(15) 0.5134(13) 0.036(6) Uani 1 1 d . . . . .
C03A C 0.9651(17) -0.2239(15) 0.4220(17) 0.054(6) Uani 1 1 d . . . . .
H03A H 0.950907 -0.192206 0.365191 0.081 Uiso 1 1 calc R U . . .
H03B H 0.942896 -0.285298 0.445550 0.081 Uiso 1 1 calc R U . . .
H03C H 1.036806 -0.230385 0.414519 0.081 Uiso 1 1 calc R U . . .
C03B C 0.3501(17) 0.4310(17) 0.9769(15) 0.060(7) Uani 1 1 d . . . . .
H03D H 0.343377 0.374329 0.967247 0.089 Uiso 1 1 calc R U . . .
H03E H 0.287178 0.452535 1.014137 0.089 Uiso 1 1 calc R U . . .
H03F H 0.402990 0.418337 1.005930 0.089 Uiso 1 1 calc R U . . .
C03C C 0.2869(17) 0.3111(15) 0.4504(17) 0.051(6) Uani 1 1 d . . . . .
C03E C 0.915(2) -0.089(2) 0.116(2) 0.081(8) Uiso 1 1 d . . . . .
H03G H 0.853874 -0.068735 0.097249 0.122 Uiso 1 1 calc R U . . .
H03H H 0.902750 -0.135435 0.173479 0.122 Uiso 1 1 calc R U . . .
H03I H 0.967110 -0.114891 0.073176 0.122 Uiso 1 1 calc R U . . .
C03G C 0.6392(14) 0.4431(14) 0.4581(14) 0.038(5) Uiso 1 1 d . . . . .
H03J H 0.643544 0.377499 0.477285 0.046 Uiso 1 1 calc R U . . .
C03I C 0.5997(18) 0.2276(19) 0.1292(18) 0.077(8) Uani 1 1 d . . . . .
H03K H 0.537313 0.234955 0.114063 0.116 Uiso 1 1 calc R U . . .
H03L H 0.655538 0.210048 0.083179 0.116 Uiso 1 1 calc R U . . .
H03M H 0.608338 0.286131 0.134182 0.116 Uiso 1 1 calc R U . . .
C03J C 0.4282(14) 0.3548(13) 0.5303(14) 0.036(5) Uani 1 1 d . . . . .
C03K C 1.0728(19) 0.1901(19) 0.6203(16) 0.065(7) Uani 1 1 d . . . . .
H03N H 1.136034 0.149417 0.618350 0.098 Uiso 1 1 calc R U . . .
H03O H 1.021286 0.161197 0.671641 0.098 Uiso 1 1 calc R U . . .
H03P H 1.080421 0.249502 0.624322 0.098 Uiso 1 1 calc R U . . .
C03L C 0.5966(15) 0.1557(15) 0.2125(14) 0.044(6) Uani 1 1 d . . . . .
C03M C 0.2601(16) 0.5545(15) 0.4356(17) 0.058(6) Uiso 1 1 d . . . . .
H03Q H 0.199483 0.591526 0.453652 0.069 Uiso 1 1 calc R U . . .
H03R H 0.291106 0.562226 0.374994 0.069 Uiso 1 1 calc R U . . .
C03O C 0.981(2) 0.069(2) 0.0389(19) 0.090(9) Uani 1 1 d . . . . .
H03S H 1.019882 0.040320 -0.007344 0.135 Uiso 1 1 calc R U . . .
H03T H 1.020970 0.107178 0.046145 0.135 Uiso 1 1 calc R U . . .
H03U H 0.921488 0.107105 0.022662 0.135 Uiso 1 1 calc R U . . .
C03 C 0.4053(14) 0.0002(13) 0.7577(16) 0.051(6) Uani 1 1 d . . . . .
H03 H 0.418527 -0.020171 0.707731 0.062 Uiso 1 1 calc R U . . .
C03Q C 0.4648(14) 0.0581(14) 0.7569(14) 0.041(5) Uiso 1 1 d . . . . .
C03R C 0.8803(19) 0.0526(15) 0.6132(15) 0.046(6) Uani 1 1 d . . . . .
C03S C 0.3221(16) -0.0313(12) 0.8331(15) 0.047(6) Uani 1 1 d . . . . .
C03T C 0.2829(13) 0.5537(17) 0.8547(17) 0.056(7) Uani 1 1 d . . . . .
H03W H 0.301097 0.604175 0.800460 0.084 Uiso 1 1 calc R U . . .
H03X H 0.232767 0.578445 0.899496 0.084 Uiso 1 1 calc R U . . .
H03Y H 0.255765 0.507963 0.843298 0.084 Uiso 1 1 calc R U . . .
C03U C 0.9472(16) 0.5203(15) 0.4667(16) 0.053(6) Uiso 1 1 d . . . . .
H03Z H 1.010861 0.545422 0.444179 0.079 Uiso 1 1 calc R U . . .
H034 H 0.931093 0.496017 0.530747 0.079 Uiso 1 1 calc R U . . .
H035 H 0.894737 0.569413 0.449764 0.079 Uiso 1 1 calc R U . . .
C03V C 0.6107(16) 0.3998(13) 0.6891(16) 0.044(6) Uani 1 1 d . . . . .
H03V H 0.660455 0.375591 0.646344 0.053 Uiso 1 1 calc R U . . .
C03W C 0.6713(14) 0.8683(13) 0.3550(15) 0.044(6) Uani 1 1 d . . . . .
H013 H 0.648921 0.885031 0.301991 0.065 Uiso 1 1 calc R U . . .
H014 H 0.733300 0.893989 0.340601 0.065 Uiso 1 1 calc R U . . .
H015 H 0.620176 0.893335 0.399157 0.065 Uiso 1 1 calc R U . . .
C03X C 0.720(2) 0.6666(18) 0.2080(19) 0.064(7) Uiso 1 1 d . . . . .
C03Y C 0.7565(14) 0.4354(14) 0.2381(14) 0.041(5) Uiso 1 1 d . . . . .
C04G C 0.796(2) 0.698(2) 0.1201(19) 0.100(11) Uani 1 1 d . . . . .
H04E H 0.763169 0.717495 0.073054 0.150 Uiso 1 1 calc R U . . .
H04F H 0.848599 0.646501 0.111850 0.150 Uiso 1 1 calc R U . . .
H04G H 0.825459 0.749785 0.118678 0.150 Uiso 1 1 calc R U . . .
C04J C 0.926(2) -0.0321(17) 0.6543(19) 0.076(8) Uani 1 1 d . . . . .
H04H H 0.991864 -0.045125 0.616414 0.113 Uiso 1 1 calc R U . . .
H04I H 0.885264 -0.080537 0.665657 0.113 Uiso 1 1 calc R U . . .
H04J H 0.931577 -0.030531 0.709917 0.113 Uiso 1 1 calc R U . . .
C04N C 0.531(2) 0.612(2) 0.073(2) 0.094(9) Uiso 1 1 d . . . . .
H04N H 0.562510 0.602419 0.015738 0.141 Uiso 1 1 calc R U . . .
H04O H 0.571843 0.647613 0.084362 0.141 Uiso 1 1 calc R U . . .
H04P H 0.464691 0.646945 0.074555 0.141 Uiso 1 1 calc R U . . .
C04O C 0.252(3) 0.1485(19) 1.005(2) 0.099(11) Uani 1 1 d . . . . .
H04Q H 0.240541 0.194868 0.951620 0.148 Uiso 1 1 calc R U . . .
H04R H 0.246921 0.179443 1.048519 0.148 Uiso 1 1 calc R U . . .
H04S H 0.202443 0.105400 1.029215 0.148 Uiso 1 1 calc R U . . .
C015 C 0.8911(13) 0.1649(13) 0.4767(13) 0.030(5) Uiso 1 1 d . . . . .
C016 C 0.4692(17) 0.4637(15) 0.1290(14) 0.047(6) Uani 1 1 d . . . . .
H01H H 0.507958 0.448244 0.074944 0.056 Uiso 1 1 calc R U . . .
H01I H 0.405979 0.500468 0.121017 0.056 Uiso 1 1 calc R U . . .
H010 H 0.456113 0.406567 0.177245 0.056 Uiso 1 1 calc R U . . .
C017 C 0.5162(13) 0.4373(12) 0.6769(13) 0.029(5) Uani 1 1 d . . . . .
C018 C 0.6299(14) -0.0633(14) 0.6507(15) 0.040(5) Uiso 1 1 d . . . . .
C019 C 0.7694(15) 0.0740(14) 0.1750(14) 0.040(5) Uani 1 1 d . . . . .
C020 C 0.5460(13) 0.0938(13) 0.6767(14) 0.036(5) Uiso 1 1 d . . . . .
H020 H 0.590905 0.110534 0.702185 0.043 Uiso 1 1 calc R U . . .
C021 C 0.7589(12) -0.0696(12) 0.5175(13) 0.029(5) Uani 1 1 d . . . . .
C022 C 0.8270(11) 0.0751(11) 0.4086(12) 0.019(4) Uiso 1 1 d . . . . .
H022 H 0.892220 0.035238 0.409743 0.023 Uiso 1 1 calc R U . . .
C023 C 0.5651(15) 0.5830(13) 0.4849(14) 0.037(5) Uani 1 1 d . . . . .
C024 C 0.3113(16) 0.0025(16) 0.9018(17) 0.056(6) Uiso 1 1 d . . . . .
C025 C 0.5098(12) 0.1845(13) 0.6254(13) 0.036(5) Uani 1 1 d . . . . .
C026 C 0.5687(14) 0.4905(14) 0.5087(14) 0.040(5) Uiso 1 1 d . . . . .
C027 C 0.8036(15) 0.4211(15) 0.0899(16) 0.054(6) Uiso 1 1 d . . . . .
C028 C 0.3554(17) 0.7306(16) 0.5909(18) 0.063(7) Uani 1 1 d . . . . .
H02Y H 0.396010 0.768319 0.598859 0.095 Uiso 1 1 calc R U . . .
H02Z H 0.329056 0.685465 0.647136 0.095 Uiso 1 1 calc R U . . .
H019 H 0.300092 0.770572 0.569117 0.095 Uiso 1 1 calc R U . . .
C029 C 0.6315(15) 0.3984(12) 0.7670(18) 0.050(7) Uani 1 1 d . . . . .
C030 C 0.4620(15) 0.5369(15) 0.2332(15) 0.051(6) Uiso 1 1 d . . . . .
H01J H 0.488255 0.587791 0.237271 0.077 Uiso 1 1 calc R U . . .
H01K H 0.467475 0.482414 0.283565 0.077 Uiso 1 1 calc R U . . .
H01L H 0.391955 0.555395 0.233238 0.077 Uiso 1 1 calc R U . . .
C031 C 0.5384(16) 0.0764(17) 0.2158(16) 0.058(7) Uani 1 1 d . . . . .
H01M H 0.474012 0.104469 0.203927 0.087 Uiso 1 1 calc R U . . .
H01N H 0.527588 0.030860 0.274042 0.087 Uiso 1 1 calc R U . . .
H01O H 0.578109 0.045665 0.171427 0.087 Uiso 1 1 calc R U . . .
C032 C 0.4087(16) -0.0049(15) 0.5099(16) 0.055(6) Uiso 1 1 d . . . . .
H01Q H 0.345731 -0.025251 0.517198 0.082 Uiso 1 1 calc R U . . .
H01R H 0.449570 -0.055804 0.541732 0.082 Uiso 1 1 calc R U . . .
H01T H 0.444377 0.013959 0.447486 0.082 Uiso 1 1 calc R U . . .
C033 C 0.887(2) 0.387(2) 0.019(2) 0.078(8) Uiso 1 1 d . . . . .
C034 C 0.148(2) -0.055(2) 0.837(3) 0.107(11) Uiso 1 1 d . . . . .
H01V H 0.140182 -0.022406 0.777940 0.160 Uiso 1 1 calc R U . . .
H01W H 0.127283 -0.011374 0.871832 0.160 Uiso 1 1 calc R U . . .
H01X H 0.106835 -0.105381 0.865082 0.160 Uiso 1 1 calc R U . . .
C035 C 0.865(2) 0.3155(19) -0.001(2) 0.085(9) Uani 1 1 d . . . . .
H01Z H 0.918943 0.301498 -0.050371 0.101 Uiso 1 1 calc R U . . .
H011 H 0.802498 0.334409 -0.017810 0.101 Uiso 1 1 calc R U . . .
H012 H 0.858995 0.260274 0.049833 0.101 Uiso 1 1 calc R U . . .
C036 C 0.3548(17) 0.0960(17) 0.9844(17) 0.065(7) Uiso 1 1 d . . . . .
C037 C 0.6944(13) 0.5819(13) 0.3567(14) 0.033(5) Uiso 1 1 d . . . . .
C038 C 1.043(2) -0.0449(19) 0.1536(17) 0.076(8) Uani 1 1 d . . . . .
H023 H 1.093310 -0.072482 0.110641 0.114 Uiso 1 1 calc R U . . .
H024 H 1.027161 -0.092400 0.210374 0.114 Uiso 1 1 calc R U . . .
H025 H 1.070061 0.004589 0.159783 0.114 Uiso 1 1 calc R U . . .
C039 C 0.8294(14) 0.4138(14) 0.1724(14) 0.041(5) Uiso 1 1 d . . . . .
H039 H 0.895660 0.394341 0.177170 0.049 Uiso 1 1 calc R U . . .
C041 C 0.4346(17) 0.1523(17) 0.9725(18) 0.063(7) Uiso 1 1 d . . . . .
H04U H 0.426536 0.212415 0.928874 0.076 Uiso 1 1 calc R U . . .
H04V H 0.500311 0.119186 0.952494 0.076 Uiso 1 1 calc R U . . .
H04W H 0.428594 0.161619 1.028563 0.076 Uiso 1 1 calc R U . . .
C042 C 0.905(2) 0.482(2) -0.067(2) 0.081(8) Uiso 1 1 d . . . . .
H04Z H 0.856158 0.492493 -0.099583 0.121 Uiso 1 1 calc R U . . .
H04X H 0.972500 0.473774 -0.106169 0.121 Uiso 1 1 calc R U . . .
H04Y H 0.898690 0.535791 -0.047077 0.121 Uiso 1 1 calc R U . . .
C043 C 0.367(3) 0.011(3) 1.0655(17) 0.112(13) Uani 1 1 d . . . . .
H041 H 0.430476 -0.027304 1.049333 0.168 Uiso 1 1 calc R U . . .
H042 H 0.312206 -0.025740 1.084270 0.168 Uiso 1 1 calc R U . . .
H043 H 0.366430 0.032852 1.113635 0.168 Uiso 1 1 calc R U . . .
C044 C 0.5294(16) 0.198(2) 0.2857(16) 0.067(8) Uani 1 1 d . . . . .
H028 H 0.568299 0.231606 0.300115 0.100 Uiso 1 1 calc R U . . .
H029 H 0.502999 0.147803 0.337995 0.100 Uiso 1 1 calc R U . . .
H030 H 0.474117 0.239796 0.265684 0.100 Uiso 1 1 calc R U . . .
C045 C 0.3880(19) 0.0760(16) 0.5458(16) 0.053(6) Uiso 1 1 d . . . . .
C047 C 0.3769(18) 0.5068(17) 0.8875(17) 0.062(7) Uani 1 1 d . . . . .
C048 C 0.988(2) 0.360(2) 0.042(2) 0.089(9) Uiso 1 1 d . . . . .
H031 H 1.038503 0.337056 -0.004744 0.133 Uiso 1 1 calc R U . . .
H032 H 0.981892 0.310647 0.097664 0.133 Uiso 1 1 calc R U . . .
H033 H 1.008558 0.413663 0.045741 0.133 Uiso 1 1 calc R U . . .
C049 C 0.7060(13) 0.4843(13) 0.3796(14) 0.036(5) Uiso 1 1 d . . . . .
C1CL C 0.1878(17) 0.306(2) 0.7347(19) 0.063(9) Uani 0.875(18) 1 d . . P . .
H1CL H 0.223880 0.321206 0.670904 0.075 Uiso 0.875(18) 1 calc R U P . .
C2CL C 0.8046(17) -0.0244(17) 0.8677(18) 0.041(7) Uiso 0.802(18) 1 d . . P . .
H2CL H 0.782160 -0.009497 0.813688 0.049 Uiso 0.802(18) 1 calc R U P . .
C3CL C 0.0226(19) 0.701(2) 0.698(2) 0.053(8) Uiso 0.763(19) 1 d . . P . .
H3CL H 0.018972 0.755772 0.645242 0.063 Uiso 0.763(19) 1 calc R U P . .
C4CL C 0.139(2) 0.218(2) 0.2623(19) 0.065(9) Uani 0.830(19) 1 d . . P . .
H4CL H 0.110953 0.220686 0.324011 0.079 Uiso 0.830(19) 1 calc R U P . .
C5CL C 0.092(3) 0.592(3) 0.199(3) 0.077(17) Uiso 0.77(9) 1 d . . P . .
H5CL H 0.101150 0.523829 0.228431 0.092 Uiso 0.77(9) 1 calc R U P A 1
C6CL C 0.435(3) 0.829(3) 0.254(3) 0.057(14) Uiso 0.53(4) 1 d . . P B .
H6CL H 0.462261 0.772611 0.295029 2(14) Uiso 0.53(4) 1 calc R . P . .
C7CL C 0.170(2) 0.902(2) 0.440(3) 0.008(9) Uiso 0.386(19) 1 d . . P . .
H7CL H 0.130379 0.848830 0.470737 0.5(3) Uiso 0.386(19) 1 calc R . P B 1
O1 O 0.9298(12) -0.1646(11) 0.5469(13) 0.060(4) Uani 1 1 d . . . . .
O2 O 0.8233(9) -0.1169(9) 0.4618(8) 0.036(3) Uani 1 1 d . . . . .
O3 O 0.5695(11) -0.2059(9) 0.5904(10) 0.050(4) Uani 1 1 d . . . . .
O4 O 0.7080(8) -0.2111(8) 0.6224(8) 0.032(3) Uiso 1 1 d . . . . .
O5 O 0.6815(15) -0.0837(15) 0.7924(13) 0.091(6) Uani 1 1 d . . . . .
O6 O 0.5783(10) -0.1161(9) 0.7325(10) 0.043(4) Uani 1 1 d . . . . .
O7 O 0.2288(13) -0.0263(12) 0.9726(11) 0.075(5) Uani 1 1 d . . . . .
H7O H 0.212685 0.008893 1.004321 0.113 Uiso 1 1 calc R U . . .
O8 O 0.3036(13) 0.1080(11) 0.5803(16) 0.086(6) Uani 1 1 d . . . . .
O9 O 0.4655(9) 0.1104(8) 0.5367(10) 0.040(4) Uani 1 1 d . . . . .
O10 O 0.2284(10) 0.3296(10) 0.5155(11) 0.048(4) Uiso 1 1 d . . . . .
O11 O 0.3822(9) 0.2752(9) 0.4474(10) 0.041(4) Uani 1 1 d . . . . .
O12 O 0.2677(11) 0.4729(11) 0.5818(13) 0.065(4) Uani 1 1 d . . . . .
O13 O 0.3922(9) 0.4372(9) 0.4714(9) 0.037(3) Uani 1 1 d . . . . .
O14 O 0.3923(12) 0.6718(11) 0.4671(14) 0.077(6) Uani 1 1 d . . . . .
O15 O 0.5021(9) 0.6371(8) 0.5393(9) 0.038(3) Uani 1 1 d . . . . .
O16 O 0.7537(12) 0.7161(11) 0.4211(11) 0.061(5) Uani 1 1 d . . . . .
O17 O 0.6190(10) 0.7255(10) 0.3798(10) 0.050(4) Uiso 1 1 d . . . . .
O18 O 0.7561(10) 0.6281(9) 0.2725(9) 0.043(4) Uani 1 1 d . . . . .
O19 O 0.5716(10) 0.4313(10) 0.9038(9) 0.048(4) Uani 1 1 d . . . . .
H19O H 0.626502 0.400137 0.908995 0.072 Uiso 1 1 calc R U . . .
O20 O 1.0274(12) 0.4142(12) 0.3825(16) 0.090(7) Uani 1 1 d . . . . .
O21 O 0.8674(11) 0.4070(9) 0.4580(10) 0.045(4) Uani 1 1 d . . . . .
O22 O 1.0942(9) 0.1855(10) 0.4744(9) 0.051(4) Uani 1 1 d . . . . .
O23 O 0.9458(9) 0.2420(8) 0.5476(9) 0.040(4) Uani 1 1 d . . . . .
O24 O 0.9238(9) 0.0806(9) 0.5269(9) 0.040(4) Uani 1 1 d . . . . .
O25 O 0.8107(13) 0.1006(13) 0.6476(11) 0.064(4) Uani 1 1 d . . . . .
O26 O 0.6299(16) 0.6817(12) 0.2166(11) 0.082(6) Uani 1 1 d . . . . .
O27 O 0.6904(11) 0.4618(11) 0.0085(10) 0.062(4) Uani 1 1 d . . . . .
H27O H 0.630959 0.484838 0.011182 0.092 Uiso 1 1 calc R U . . .
O28 O 0.7507(13) 0.0737(14) 0.1001(12) 0.073(5) Uani 1 1 d . . . . .
H28O H 0.797155 0.040466 0.074779 0.110 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2478(6) 0.3499(6) 0.7851(5) 0.079(3) Uani 0.875(18) 1 d . . P . .
Cl2 Cl 0.1978(10) 0.1893(6) 0.7760(8) 0.119(5) Uani 0.875(18) 1 d . . P . .
Cl3 Cl 0.0668(6) 0.3585(7) 0.7436(7) 0.097(4) Uani 0.875(18) 1 d . . P . .
Cl4 Cl 0.8600(7) -0.1421(6) 0.9013(6) 0.081(3) Uani 0.802(18) 1 d . . P . .
Cl5 Cl 0.8942(7) 0.0480(6) 0.8547(6) 0.077(3) Uani 0.802(18) 1 d . . P . .
Cl6 Cl 0.7035(7) -0.0093(9) 0.9614(7) 0.102(4) Uani 0.802(18) 1 d . . P . .
Cl7 Cl 0.0753(9) 0.7371(9) 0.7589(9) 0.115(5) Uani 0.763(19) 1 d . . P . .
Cl8 Cl 0.1062(8) 0.6149(7) 0.6564(8) 0.092(4) Uani 0.763(19) 1 d . . P . .
Cl9 Cl -0.0952(9) 0.6772(10) 0.7458(9) 0.135(6) Uani 0.763(19) 1 d . . P . .
Cl10 Cl 0.0593(5) 0.1768(7) 0.2379(5) 0.077(3) Uani 0.830(19) 1 d . . P . .
Cl11 Cl 0.1548(11) 0.3302(8) 0.1932(8) 0.125(5) Uani 0.830(19) 1 d . . P . .
Cl12 Cl 0.2569(6) 0.1540(9) 0.2531(8) 0.113(5) Uani 0.830(19) 1 d . . P . .
Cl16 Cl 0.3909(11) 0.8990(9) 0.3173(11) 0.141(9) Uani 0.73(4) 1 d . . P . .
Cl17 Cl 0.558(2) 0.866(2) 0.163(2) 0.189(18) Uani 0.53(4) 1 d . . P . .
Cl18 Cl 0.375(2) 0.782(2) 0.218(2) 0.131(16) Uiso 0.35(4) 1 d . . P . .
Cl19 Cl 0.1643(19) 0.9389(19) 0.508(2) 0.121(10) Uiso 0.386(19) 1 d . . P B 1
Cl20 Cl 0.224(5) 0.887(5) 0.353(5) 0.27(3) Uiso 0.386(19) 1 d . . P B 1
Cl21 Cl 0.122(2) 0.962(2) 0.356(2) 0.134(11) Uiso 0.386(19) 1 d . . P B 1
Cl13 Cl -0.0156(12) 0.6328(11) 0.2378(8) 0.168(8) Uani 0.840(17) 1 d . . P C 1
Cl14 Cl 0.1601(19) 0.613(3) 0.1044(19) 0.201(10) Uani 0.54(2) 1 d . . P C 1
Cl15 Cl 0.1558(12) 0.6633(13) 0.2547(13) 0.131(5) Uani 0.592(15) 1 d . . P C 1
Cl0A Cl 0.110(6) 0.744(5) 0.155(4) 0.168(8) Uani 0.160(17) 1 d . . P C 2
Cl0B Cl 0.216(2) 0.585(3) 0.169(2) 0.201(10) Uani 0.46(2) 1 d . . P C 2
Cl0C Cl 0.0759(18) 0.576(2) 0.095(2) 0.131(5) Uani 0.408(15) 1 d . . P C 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
C0 C01J 1.36(3) . ?
C0 C02E 1.40(3) . ?
C0 H0 0.9500 . ?
C00T C018 1.37(3) . ?
C00T C01E 1.41(3) . ?
C00T C020 1.54(3) . ?
C00Z C01G 1.30(3) . ?
C00Z C015 1.37(3) . ?
C00Z O23 1.38(2) . ?
C01B C01P 1.34(2) . ?
C01B C03J 1.34(3) . ?
C01B C01S 1.52(3) . ?
C01C C037 1.33(3) . ?
C01C O17 1.38(2) . ?
C01C C023 1.40(3) . ?
C01D O3 1.18(2) . ?
C01D O4 1.33(2) . ?
C01D C01X 1.44(3) . ?
C01E C02C 1.40(2) . ?
C01E H01E 0.9500 . ?
C01F O20 1.19(3) . ?
C01F O21 1.36(2) . ?
C01F C03U 1.50(3) . ?
C01G O21 1.39(2) . ?
C01G C01L 1.41(3) . ?
C01H O22 1.21(2) . ?
C01H O23 1.37(2) . ?
C01H C03K 1.48(3) . ?
C01I C03O 1.48(4) . ?
C01I C038 1.53(3) . ?
C01I C01N 1.53(3) . ?
C01I C03E 1.54(3) . ?
C01J C019 1.40(3) . ?
C01J C03L 1.51(3) . ?
C01K C029 1.52(3) . ?
C01K C01O 1.54(3) . ?
C01K C02R 1.57(3) . ?
C01K C02X 1.58(3) . ?
C01L C01U 1.37(3) . ?
C01L C02G 1.54(3) . ?
C01N C02L 1.40(3) . ?
C01N C019 1.43(3) . ?
C01O H01A 0.9800 . ?
C01O H01B 0.9800 . ?
C01O H01C 0.9800 . ?
C01P C025 1.36(3) . ?
C01P H01P 0.9500 . ?
C01Q O5 1.27(3) . ?
C01Q O6 1.33(3) . ?
C01Q C02S 1.45(3) . ?
C01S C017 1.49(3) . ?
C01S C026 1.63(3) . ?
C01S H01S 1.0000 . ?
C01T O9 1.37(2) . ?
C01T C02Z 1.41(3) . ?
C01T C025 1.44(3) . ?
C01U C02T 1.41(3) . ?
C01U H01U 0.9500 . ?
C01V O1 1.17(3) . ?
C01V O2 1.41(3) . ?
C01V C03A 1.54(3) . ?
C01W C02U 1.47(4) . ?
C01W C03S 1.48(3) . ?
C01W C02M 1.54(4) . ?
C01W C034 1.59(4) . ?
C01X H01D 0.9800 . ?
C01X H01F 0.9800 . ?
C01X H01G 0.9800 . ?
C01Y C02K 1.36(3) . ?
C01Y C017 1.41(3) . ?
C01Y H01Y 0.9500 . ?
C01Z C027 1.34(3) . ?
C01Z O27 1.36(3) . ?
C01Z C02B 1.47(3) . ?
C02A C016 1.37(3) . ?
C02A C030 1.53(3) . ?
C02A C02B 1.57(4) . ?
C02A C04N 1.62(4) . ?
C02B C02W 1.41(3) . ?
C02C C021 1.39(2) . ?
C02C C022 1.51(2) . ?
C02D O14 1.24(3) . ?
C02D O15 1.30(3) . ?
C02D C028 1.47(3) . ?
C02E C02L 1.39(3) . ?
C02E C022 1.51(3) . ?
C02F O19 1.37(3) . ?
C02F C029 1.37(3) . ?
C02F C02K 1.43(3) . ?
C02G C049 1.51(3) . ?
C02G C03Y 1.55(3) . ?
C02G H02G 1.0000 . ?
C02H O16 1.18(2) . ?
C02H O17 1.36(2) . ?
C02H C03W 1.53(3) . ?
C02I O12 1.25(3) . ?
C02I O13 1.33(3) . ?
C02I C03M 1.47(3) . ?
C02K C047 1.54(3) . ?
C02L H02L 0.9500 . ?
C02M H02A 0.9800 . ?
C02M H02B 0.9800 . ?
C02M H02C 0.9800 . ?
C02N C047 1.56(3) . ?
C02N H02D 0.9800 . ?
C02N H02E 0.9800 . ?
C02N H02F 0.9800 . ?
C02O C03C 1.41(3) . ?
C02O H02H 0.9500 . ?
C02O H02I 0.9500 . ?
C02Q C021 1.37(3) . ?
C02Q O4 1.41(2) . ?
C02Q C018 1.41(3) . ?
C02R H02J 0.9800 . ?
C02R H02K 0.9800 . ?
C02R H02M 0.9800 . ?
C02S H02N 0.9800 . ?
C02S H02O 0.9800 . ?
C02S H02P 0.9800 . ?
C02T C015 1.44(3) . ?
C02T C022 1.54(3) . ?
C02U H02Q 0.9800 . ?
C02U H02R 0.9800 . ?
C02U H02S 0.9800 . ?
C02V C02Y 1.37(3) . ?
C02V C03Q 1.41(3) . ?
C02V H02V 0.9500 . ?
C02W C03Y 1.45(3) . ?
C02W H02W 0.9500 . ?
C02X H02T 0.9800 . ?
C02X H02U 0.9800 . ?
C02X H02X 0.9800 . ?
C02Y C024 1.37(3) . ?
C02Y C036 1.61(4) . ?
C02Z O11 1.38(2) . ?
C02Z C03J 1.44(3) . ?
C03A H03A 0.9800 . ?
C03A H03B 0.9800 . ?
C03A H03C 0.9800 . ?
C03B C047 1.55(3) . ?
C03B H03D 0.9800 . ?
C03B H03E 0.9800 . ?
C03B H03F 0.9800 . ?
C03C O10 1.23(3) . ?
C03C O11 1.35(3) . ?
C03E H03G 0.9800 . ?
C03E H03H 0.9800 . ?
C03E H03I 0.9800 . ?
C03G C026 1.35(3) . ?
C03G C049 1.39(3) . ?
C03G H03J 0.9500 . ?
C03I C03L 1.46(3) . ?
C03I H03K 0.9800 . ?
C03I H03L 0.9800 . ?
C03I H03M 0.9800 . ?
C03J O13 1.43(2) . ?
C03K H03N 0.9800 . ?
C03K H03O 0.9800 . ?
C03K H03P 0.9800 . ?
C03L C044 1.54(3) . ?
C03L C031 1.61(3) . ?
C03M H03Q 0.9500 . ?
C03M H03R 0.9500 . ?
C03O H03S 0.9800 . ?
C03O H03T 0.9800 . ?
C03O H03U 0.9800 . ?
C03 C03Q 1.37(3) . ?
C03 C03S 1.46(3) . ?
C03 H03 0.9500 . ?
C03Q C020 1.50(3) . ?
C03R O25 1.21(3) . ?
C03R O24 1.34(3) . ?
C03R C04J 1.38(3) . ?
C03S C024 1.39(3) . ?
C03T C047 1.56(3) . ?
C03T H03W 0.9800 . ?
C03T H03X 0.9800 . ?
C03T H03Y 0.9800 . ?
C03U H03Z 0.9800 . ?
C03U H034 0.9800 . ?
C03U H035 0.9800 . ?
C03V C017 1.40(3) . ?
C03V C029 1.43(3) . ?
C03V H03V 0.9500 . ?
C03W H013 0.9800 . ?
C03W H014 0.9800 . ?
C03W H015 0.9800 . ?
C03X O26 1.24(3) . ?
C03X O18 1.26(3) . ?
C03X C04G 1.52(4) . ?
C03Y C039 1.33(3) . ?
C04G H04E 0.9800 . ?
C04G H04F 0.9800 . ?
C04G H04G 0.9800 . ?
C04J H04H 0.9800 . ?
C04J H04I 0.9800 . ?
C04J H04J 0.9800 . ?
C04N H04N 0.9800 . ?
C04N H04O 0.9800 . ?
C04N H04P 0.9800 . ?
C04O C036 1.51(4) . ?
C04O H04Q 0.9800 . ?
C04O H04R 0.9800 . ?
C04O H04S 0.9800 . ?
C015 O24 1.37(2) . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C016 H010 0.9800 . ?
C018 O6 1.40(3) . ?
C019 O28 1.38(3) . ?
C020 C025 1.46(3) . ?
C020 H020 1.0000 . ?
C021 O2 1.37(2) . ?
C022 H022 1.0000 . ?
C023 C026 1.35(3) . ?
C023 O15 1.42(3) . ?
C024 O7 1.40(3) . ?
C027 C039 1.52(3) . ?
C027 C033 1.53(4) . ?
C028 H02Y 0.9800 . ?
C028 H02Z 0.9800 . ?
C028 H019 0.9800 . ?
C030 H01J 0.9800 . ?
C030 H01K 0.9800 . ?
C030 H01L 0.9800 . ?
C031 H01M 0.9800 . ?
C031 H01N 0.9800 . ?
C031 H01O 0.9800 . ?
C032 C045 1.51(3) . ?
C032 H01Q 0.9800 . ?
C032 H01R 0.9800 . ?
C032 H01T 0.9800 . ?
C033 C035 1.39(4) . ?
C033 C048 1.55(4) . ?
C033 C042 1.68(4) . ?
C034 H01V 0.9800 . ?
C034 H01W 0.9800 . ?
C034 H01X 0.9800 . ?
C035 H01Z 0.9800 . ?
C035 H011 0.9800 . ?
C035 H012 0.9800 . ?
C036 C041 1.51(3) . ?
C036 C043 1.57(4) . ?
C037 C049 1.41(3) . ?
C037 O18 1.44(2) . ?
C038 H023 0.9800 . ?
C038 H024 0.9800 . ?
C038 H025 0.9800 . ?
C039 H039 0.9500 . ?
C041 H04U 0.9800 . ?
C041 H04V 0.9800 . ?
C041 H04W 0.9800 . ?
C042 H04Z 0.9800 . ?
C042 H04X 0.9800 . ?
C042 H04Y 0.9800 . ?
C043 H041 0.9800 . ?
C043 H042 0.9800 . ?
C043 H043 0.9800 . ?
C044 H028 0.9800 . ?
C044 H029 0.9800 . ?
C044 H030 0.9800 . ?
C045 O8 1.23(3) . ?
C045 O9 1.28(3) . ?
C048 H031 0.9800 . ?
C048 H032 0.9800 . ?
C048 H033 0.9800 . ?
C1CL Cl2 1.69(3) . ?
C1CL Cl3 1.72(3) . ?
C1CL Cl1 1.75(3) . ?
C1CL H1CL 1.0000 . ?
C2CL Cl4 1.79(3) . ?
C2CL Cl5 1.80(3) . ?
C2CL Cl6 1.81(3) . ?
C2CL H2CL 1.0000 . ?
C3CL Cl9 1.68(3) . ?
C3CL Cl7 1.74(3) . ?
C3CL Cl8 1.76(3) . ?
C3CL H3CL 1.0000 . ?
C4CL Cl10 1.65(4) . ?
C4CL Cl12 1.74(3) . ?
C4CL Cl11 1.75(3) . ?
C4CL H4CL 1.0000 . ?
C5CL Cl14 1.54(4) . ?
C5CL Cl13 1.55(4) . ?
C5CL Cl0B 1.68(5) . ?
C5CL Cl0C 1.94(5) . ?
C5CL Cl15 2.17(4) . ?
C5CL H5CL 1.0000 . ?
C6CL Cl18 1.60(6) . ?
C6CL Cl16 1.67(5) . ?
C6CL Cl17 1.97(5) . ?
C6CL H6CL 1.0000 . ?
C7CL Cl19 1.42(5) . ?
C7CL Cl20 1.49(7) . ?
C7CL Cl21 1.66(5) . ?
C7CL H7CL 1.0000 . ?
O7 H7O 0.8400 . ?
O19 H19O 0.8400 . ?
O27 H27O 0.8437 . ?
O28 H28O 0.8400 . ?
Cl16 Cl20 2.31(7) . ?
Cl20 Cl21 1.64(7) . ?

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
C01J C0 C02E 124.3(19) . . ?
C01J C0 H0 117.8 . . ?
C02E C0 H0 117.8 . . ?
C018 C00T C01E 118.6(16) . . ?
C018 C00T C020 125.1(16) . . ?
C01E C00T C020 116.2(15) . . ?
C01G C00Z C015 122.4(19) . . ?
C01G C00Z O23 119.1(16) . . ?
C015 C00Z O23 117.2(17) . . ?
C01P C01B C03J 118.3(17) . . ?
C01P C01B C01S 123.1(17) . . ?
C03J C01B C01S 118.6(15) . . ?
C037 C01C O17 120.7(18) . . ?
C037 C01C C023 119.1(18) . . ?
O17 C01C C023 119.9(16) . . ?
O3 C01D O4 122.2(19) . . ?
O3 C01D C01X 125(2) . . ?
O4 C01D C01X 112.5(18) . . ?
C02C C01E C00T 120.9(15) . . ?
C02C C01E H01E 119.6 . . ?
C00T C01E H01E 119.6 . . ?
O20 C01F O21 122(2) . . ?
O20 C01F C03U 126.1(19) . . ?
O21 C01F C03U 111.6(18) . . ?
C00Z C01G O21 121.4(19) . . ?
C00Z C01G C01L 121.7(18) . . ?
O21 C01G C01L 116.8(17) . . ?
O22 C01H O23 121.0(19) . . ?
O22 C01H C03K 126.8(19) . . ?
O23 C01H C03K 112.1(18) . . ?
C03O C01I C038 105(2) . . ?
C03O C01I C01N 109.3(19) . . ?
C038 C01I C01N 113(2) . . ?
C03O C01I C03E 116(2) . . ?
C038 C01I C03E 104.3(18) . . ?
C01N C01I C03E 108.6(19) . . ?
C0 C01J C019 116.5(19) . . ?
C0 C01J C03L 124.9(17) . . ?
C019 C01J C03L 118.5(19) . . ?
C029 C01K C01O 115(2) . . ?
C029 C01K C02R 108.5(18) . . ?
C01O C01K C02R 109.2(18) . . ?
C029 C01K C02X 107.9(16) . . ?
C01O C01K C02X 104.6(17) . . ?
C02R C01K C02X 111.7(19) . . ?
C01U C01L C01G 117.9(17) . . ?
C01U C01L C02G 121.7(18) . . ?
C01G C01L C02G 120.3(17) . . ?
C02L C01N C019 117(2) . . ?
C02L C01N C01I 120(2) . . ?
C019 C01N C01I 123(2) . . ?
C01K C01O H01A 109.5 . . ?
C01K C01O H01B 109.5 . . ?
H01A C01O H01B 109.5 . . ?
C01K C01O H01C 109.5 . . ?
H01A C01O H01C 109.5 . . ?
H01B C01O H01C 109.5 . . ?
C01B C01P C025 127.2(19) . . ?
C01B C01P H01P 116.4 . . ?
C025 C01P H01P 116.4 . . ?
O5 C01Q O6 121(2) . . ?
O5 C01Q C02S 125(3) . . ?
O6 C01Q C02S 114(2) . . ?
C017 C01S C01B 118.1(16) . . ?
C017 C01S C026 110.1(15) . . ?
C01B C01S C026 106.4(16) . . ?
C017 C01S H01S 107.3 . . ?
C01B C01S H01S 107.2 . . ?
C026 C01S H01S 107.3 . . ?
O9 C01T C02Z 116.8(19) . . ?
O9 C01T C025 123.5(16) . . ?
C02Z C01T C025 119.1(18) . . ?
C01L C01U C02T 121(2) . . ?
C01L C01U H01U 119.3 . . ?
C02T C01U H01U 119.3 . . ?
O1 C01V O2 122.7(19) . . ?
O1 C01V C03A 129(2) . . ?
O2 C01V C03A 108(2) . . ?
C02U C01W C03S 116(2) . . ?
C02U C01W C02M 102(2) . . ?
C03S C01W C02M 110(2) . . ?
C02U C01W C034 108(2) . . ?
C03S C01W C034 114(2) . . ?
C02M C01W C034 105(2) . . ?
C01D C01X H01D 109.5 . . ?
C01D C01X H01F 109.5 . . ?
H01D C01X H01F 109.5 . . ?
C01D C01X H01G 109.4 . . ?
H01D C01X H01G 109.5 . . ?
H01F C01X H01G 109.5 . . ?
C02K C01Y C017 123.1(17) . . ?
C02K C01Y H01Y 118.5 . . ?
C017 C01Y H01Y 118.5 . . ?
C027 C01Z O27 117(2) . . ?
C027 C01Z C02B 122(2) . . ?
O27 C01Z C02B 120.2(18) . . ?
C016 C02A C030 110(2) . . ?
C016 C02A C02B 122(2) . . ?
C030 C02A C02B 106(2) . . ?
C016 C02A C04N 108(2) . . ?
C030 C02A C04N 105(2) . . ?
C02B C02A C04N 105(2) . . ?
C02W C02B C01Z 117.9(19) . . ?
C02W C02B C02A 121(2) . . ?
C01Z C02B C02A 121(2) . . ?
C021 C02C C01E 119.2(15) . . ?
C021 C02C C022 120.3(14) . . ?
C01E C02C C022 120.4(14) . . ?
O14 C02D O15 116(2) . . ?
O14 C02D C028 126(2) . . ?
O15 C02D C028 117(2) . . ?
C02L C02E C0 117(2) . . ?
C02L C02E C022 121.0(16) . . ?
C0 C02E C022 121.6(17) . . ?
O19 C02F C029 120.3(18) . . ?
O19 C02F C02K 115.4(17) . . ?
C029 C02F C02K 124(2) . . ?
C049 C02G C01L 110.5(17) . . ?
C049 C02G C03Y 115.4(16) . . ?
C01L C02G C03Y 116.4(16) . . ?
C049 C02G H02G 104.3 . . ?
C01L C02G H02G 104.3 . . ?
C03Y C02G H02G 104.3 . . ?
O16 C02H O17 121.1(17) . . ?
O16 C02H C03W 129.5(18) . . ?
O17 C02H C03W 109.3(16) . . ?
O12 C02I O13 121.3(18) . . ?
O12 C02I C03M 122(3) . . ?
O13 C02I C03M 117(2) . . ?
C01Y C02K C02F 116.0(17) . . ?
C01Y C02K C047 122.1(17) . . ?
C02F C02K C047 122(2) . . ?
C02E C02L C01N 122(2) . . ?
C02E C02L H02L 119.0 . . ?
C01N C02L H02L 119.0 . . ?
C01W C02M H02A 109.5 . . ?
C01W C02M H02B 109.4 . . ?
H02A C02M H02B 109.5 . . ?
C01W C02M H02C 109.5 . . ?
H02A C02M H02C 109.5 . . ?
H02B C02M H02C 109.5 . . ?
C047 C02N H02D 109.5 . . ?
C047 C02N H02E 109.5 . . ?
H02D C02N H02E 109.5 . . ?
C047 C02N H02F 109.5 . . ?
H02D C02N H02F 109.5 . . ?
H02E C02N H02F 109.5 . . ?
C03C C02O H02H 120.1 . . ?
C03C C02O H02I 119.9 . . ?
H02H C02O H02I 120.0 . . ?
C021 C02Q O4 118.4(15) . . ?
C021 C02Q C018 120.7(16) . . ?
O4 C02Q C018 120.9(16) . . ?
C01K C02R H02J 109.5 . . ?
C01K C02R H02K 109.4 . . ?
H02J C02R H02K 109.5 . . ?
C01K C02R H02M 109.5 . . ?
H02J C02R H02M 109.5 . . ?
H02K C02R H02M 109.5 . . ?
C01Q C02S H02N 109.5 . . ?
C01Q C02S H02O 109.5 . . ?
H02N C02S H02O 109.5 . . ?
C01Q C02S H02P 109.4 . . ?
H02N C02S H02P 109.5 . . ?
H02O C02S H02P 109.5 . . ?
C01U C02T C015 117.4(19) . . ?
C01U C02T C022 125(2) . . ?
C015 C02T C022 117.6(18) . . ?
C01W C02U H02Q 109.5 . . ?
C01W C02U H02R 109.4 . . ?
H02Q C02U H02R 109.5 . . ?
C01W C02U H02S 109.5 . . ?
H02Q C02U H02S 109.5 . . ?
H02R C02U H02S 109.5 . . ?
C02Y C02V C03Q 117(2) . . ?
C02Y C02V H02V 121.3 . . ?
C03Q C02V H02V 121.3 . . ?
C02B C02W C03Y 119(2) . . ?
C02B C02W H02W 120.6 . . ?
C03Y C02W H02W 120.6 . . ?
C01K C02X H02T 109.5 . . ?
C01K C02X H02U 109.5 . . ?
H02T C02X H02U 109.5 . . ?
C01K C02X H02X 109.4 . . ?
H02T C02X H02X 109.5 . . ?
H02U C02X H02X 109.5 . . ?
C024 C02Y C02V 121(2) . . ?
C024 C02Y C036 122(2) . . ?
C02V C02Y C036 117(2) . . ?
O11 C02Z C01T 119.8(19) . . ?
O11 C02Z C03J 121.6(17) . . ?
C01T C02Z C03J 119(2) . . ?
C01V C03A H03A 109.4 . . ?
C01V C03A H03B 109.5 . . ?
H03A C03A H03B 109.5 . . ?
C01V C03A H03C 109.5 . . ?
H03A C03A H03C 109.5 . . ?
H03B C03A H03C 109.5 . . ?
C047 C03B H03D 109.4 . . ?
C047 C03B H03E 109.5 . . ?
H03D C03B H03E 109.5 . . ?
C047 C03B H03F 109.5 . . ?
H03D C03B H03F 109.5 . . ?
H03E C03B H03F 109.5 . . ?
O10 C03C O11 122(2) . . ?
O10 C03C C02O 126(2) . . ?
O11 C03C C02O 112(2) . . ?
C01I C03E H03G 109.5 . . ?
C01I C03E H03H 109.4 . . ?
H03G C03E H03H 109.5 . . ?
C01I C03E H03I 109.5 . . ?
H03G C03E H03I 109.5 . . ?
H03H C03E H03I 109.5 . . ?
C026 C03G C049 124.2(19) . . ?
C026 C03G H03J 117.9 . . ?
C049 C03G H03J 117.9 . . ?
C03L C03I H03K 109.4 . . ?
C03L C03I H03L 109.5 . . ?
H03K C03I H03L 109.5 . . ?
C03L C03I H03M 109.5 . . ?
H03K C03I H03M 109.5 . . ?
H03L C03I H03M 109.5 . . ?
C01B C03J O13 125.8(17) . . ?
C01B C03J C02Z 120.9(17) . . ?
O13 C03J C02Z 112.7(18) . . ?
C01H C03K H03N 109.4 . . ?
C01H C03K H03O 109.5 . . ?
H03N C03K H03O 109.5 . . ?
C01H C03K H03P 109.5 . . ?
H03N C03K H03P 109.5 . . ?
H03O C03K H03P 109.5 . . ?
C03I C03L C01J 116.6(18) . . ?
C03I C03L C044 107(2) . . ?
C01J C03L C044 108.0(17) . . ?
C03I C03L C031 108(2) . . ?
C01J C03L C031 111.5(17) . . ?
C044 C03L C031 105.2(18) . . ?
C02I C03M H03Q 120.0 . . ?
C02I C03M H03R 120.0 . . ?
H03Q C03M H03R 120.0 . . ?
C01I C03O H03S 109.5 . . ?
C01I C03O H03T 109.4 . . ?
H03S C03O H03T 109.5 . . ?
C01I C03O H03U 109.5 . . ?
H03S C03O H03U 109.5 . . ?
H03T C03O H03U 109.5 . . ?
C03Q C03 C03S 122(2) . . ?
C03Q C03 H03 119.0 . . ?
C03S C03 H03 119.0 . . ?
C03 C03Q C02V 121(2) . . ?
C03 C03Q C020 121(2) . . ?
C02V C03Q C020 118.1(19) . . ?
O25 C03R O24 120.8(19) . . ?
O25 C03R C04J 127(2) . . ?
O24 C03R C04J 112(2) . . ?
C024 C03S C03 113.3(19) . . ?
C024 C03S C01W 127(2) . . ?
C03 C03S C01W 119(2) . . ?
C047 C03T H03W 109.4 . . ?
C047 C03T H03X 109.5 . . ?
H03W C03T H03X 109.5 . . ?
C047 C03T H03Y 109.5 . . ?
H03W C03T H03Y 109.5 . . ?
H03X C03T H03Y 109.5 . . ?
C01F C03U H03Z 109.5 . . ?
C01F C03U H034 109.4 . . ?
H03Z C03U H034 109.5 . . ?
C01F C03U H035 109.5 . . ?
H03Z C03U H035 109.5 . . ?
H034 C03U H035 109.5 . . ?
C017 C03V C029 119(2) . . ?
C017 C03V H03V 120.4 . . ?
C029 C03V H03V 120.4 . . ?
C02H C03W H013 109.5 . . ?
C02H C03W H014 109.5 . . ?
H013 C03W H014 109.5 . . ?
C02H C03W H015 109.5 . . ?
H013 C03W H015 109.5 . . ?
H014 C03W H015 109.5 . . ?
O26 C03X O18 122(2) . . ?
O26 C03X C04G 123(3) . . ?
O18 C03X C04G 115(3) . . ?
C039 C03Y C02W 124(2) . . ?
C039 C03Y C02G 118.6(17) . . ?
C02W C03Y C02G 117.6(18) . . ?
C03X C04G H04E 109.5 . . ?
C03X C04G H04F 109.5 . . ?
H04E C04G H04F 109.5 . . ?
C03X C04G H04G 109.4 . . ?
H04E C04G H04G 109.5 . . ?
H04F C04G H04G 109.5 . . ?
C03R C04J H04H 109.5 . . ?
C03R C04J H04I 109.4 . . ?
H04H C04J H04I 109.5 . . ?
C03R C04J H04J 109.5 . . ?
H04H C04J H04J 109.5 . . ?
H04I C04J H04J 109.5 . . ?
C02A C04N H04N 109.5 . . ?
C02A C04N H04O 109.5 . . ?
H04N C04N H04O 109.5 . . ?
C02A C04N H04P 109.4 . . ?
H04N C04N H04P 109.5 . . ?
H04O C04N H04P 109.5 . . ?
C036 C04O H04Q 109.5 . . ?
C036 C04O H04R 109.5 . . ?
H04Q C04O H04R 109.5 . . ?
C036 C04O H04S 109.5 . . ?
H04Q C04O H04S 109.5 . . ?
H04R C04O H04S 109.5 . . ?
O24 C015 C00Z 122.7(18) . . ?
O24 C015 C02T 118.7(17) . . ?
C00Z C015 C02T 118.5(18) . . ?
C02A C016 H01H 109.5 . . ?
C02A C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C02A C016 H010 109.4 . . ?
H01H C016 H010 109.5 . . ?
H01I C016 H010 109.5 . . ?
C03V C017 C01Y 119.7(19) . . ?
C03V C017 C01S 122.9(17) . . ?
C01Y C017 C01S 117.4(16) . . ?
C00T C018 O6 123.9(17) . . ?
C00T C018 C02Q 120.5(18) . . ?
O6 C018 C02Q 115.5(16) . . ?
O28 C019 C01J 118.8(19) . . ?
O28 C019 C01N 118.6(19) . . ?
C01J C019 C01N 123(2) . . ?
C025 C020 C03Q 109.5(14) . . ?
C025 C020 C00T 115.9(17) . . ?
C03Q C020 C00T 122.9(16) . . ?
C025 C020 H020 101.5 . . ?
C03Q C020 H020 101.5 . . ?
C00T C020 H020 101.5 . . ?
O2 C021 C02Q 121.9(16) . . ?
O2 C021 C02C 118.3(16) . . ?
C02Q C021 C02C 119.8(16) . . ?
C02E C022 C02C 114.1(14) . . ?
C02E C022 C02T 116.3(16) . . ?
C02C C022 C02T 111.6(15) . . ?
C02E C022 H022 104.4 . . ?
C02C C022 H022 104.4 . . ?
C02T C022 H022 104.4 . . ?
C026 C023 C01C 120.7(19) . . ?
C026 C023 O15 122.5(18) . . ?
C01C C023 O15 116.6(16) . . ?
C02Y C024 C03S 125(2) . . ?
C02Y C024 O7 123(2) . . ?
C03S C024 O7 112(2) . . ?
C01P C025 C01T 115.9(17) . . ?
C01P C025 C020 127(2) . . ?
C01T C025 C020 116.8(18) . . ?
C023 C026 C03G 118.6(19) . . ?
C023 C026 C01S 117.8(17) . . ?
C03G C026 C01S 123.5(18) . . ?
C01Z C027 C039 119(2) . . ?
C01Z C027 C033 124(2) . . ?
C039 C027 C033 116.7(19) . . ?
C02D C028 H02Y 109.5 . . ?
C02D C028 H02Z 109.5 . . ?
H02Y C028 H02Z 109.5 . . ?
C02D C028 H019 109.4 . . ?
H02Y C028 H019 109.5 . . ?
H02Z C028 H019 109.5 . . ?
C02F C029 C03V 118.0(18) . . ?
C02F C029 C01K 126(2) . . ?
C03V C029 C01K 116(2) . . ?
C02A C030 H01J 109.5 . . ?
C02A C030 H01K 109.5 . . ?
H01J C030 H01K 109.5 . . ?
C02A C030 H01L 109.5 . . ?
H01J C030 H01L 109.5 . . ?
H01K C030 H01L 109.5 . . ?
C03L C031 H01M 109.5 . . ?
C03L C031 H01N 109.5 . . ?
H01M C031 H01N 109.5 . . ?
C03L C031 H01O 109.5 . . ?
H01M C031 H01O 109.5 . . ?
H01N C031 H01O 109.5 . . ?
C045 C032 H01Q 109.4 . . ?
C045 C032 H01R 109.5 . . ?
H01Q C032 H01R 109.5 . . ?
C045 C032 H01T 109.5 . . ?
H01Q C032 H01T 109.5 . . ?
H01R C032 H01T 109.5 . . ?
C035 C033 C027 114(2) . . ?
C035 C033 C048 110(2) . . ?
C027 C033 C048 113(2) . . ?
C035 C033 C042 112(3) . . ?
C027 C033 C042 104(2) . . ?
C048 C033 C042 103(2) . . ?
C01W C034 H01V 109.5 . . ?
C01W C034 H01W 109.5 . . ?
H01V C034 H01W 109.5 . . ?
C01W C034 H01X 109.4 . . ?
H01V C034 H01X 109.5 . . ?
H01W C034 H01X 109.5 . . ?
C033 C035 H01Z 109.5 . . ?
C033 C035 H011 109.5 . . ?
H01Z C035 H011 109.5 . . ?
C033 C035 H012 109.5 . . ?
H01Z C035 H012 109.5 . . ?
H011 C035 H012 109.5 . . ?
C04O C036 C041 112(2) . . ?
C04O C036 C043 110(2) . . ?
C041 C036 C043 103(2) . . ?
C04O C036 C02Y 111(2) . . ?
C041 C036 C02Y 113(2) . . ?
C043 C036 C02Y 108(2) . . ?
C01C C037 C049 123.3(18) . . ?
C01C C037 O18 120.8(16) . . ?
C049 C037 O18 115.9(16) . . ?
C01I C038 H023 109.5 . . ?
C01I C038 H024 109.4 . . ?
H023 C038 H024 109.5 . . ?
C01I C038 H025 109.5 . . ?
H023 C038 H025 109.5 . . ?
H024 C038 H025 109.5 . . ?
C03Y C039 C027 118.0(18) . . ?
C03Y C039 H039 121.0 . . ?
C027 C039 H039 121.0 . . ?
C036 C041 H04U 109.5 . . ?
C036 C041 H04V 109.5 . . ?
H04U C041 H04V 109.5 . . ?
C036 C041 H04W 109.4 . . ?
H04U C041 H04W 109.5 . . ?
H04V C041 H04W 109.5 . . ?
C033 C042 H04Z 109.5 . . ?
C033 C042 H04X 109.5 . . ?
H04Z C042 H04X 109.5 . . ?
C033 C042 H04Y 109.5 . . ?
H04Z C042 H04Y 109.5 . . ?
H04X C042 H04Y 109.5 . . ?
C036 C043 H041 109.5 . . ?
C036 C043 H042 109.5 . . ?
H041 C043 H042 109.5 . . ?
C036 C043 H043 109.5 . . ?
H041 C043 H043 109.5 . . ?
H042 C043 H043 109.5 . . ?
C03L C044 H028 109.5 . . ?
C03L C044 H029 109.5 . . ?
H028 C044 H029 109.5 . . ?
C03L C044 H030 109.5 . . ?
H028 C044 H030 109.5 . . ?
H029 C044 H030 109.5 . . ?
O8 C045 O9 122(2) . . ?
O8 C045 C032 123(2) . . ?
O9 C045 C032 115(2) . . ?
C02K C047 C03B 112.8(18) . . ?
C02K C047 C03T 111(2) . . ?
C03B C047 C03T 111(2) . . ?
C02K C047 C02N 108.3(19) . . ?
C03B C047 C02N 106(2) . . ?
C03T C047 C02N 107.8(19) . . ?
C033 C048 H031 109.4 . . ?
C033 C048 H032 109.5 . . ?
H031 C048 H032 109.5 . . ?
C033 C048 H033 109.5 . . ?
H031 C048 H033 109.5 . . ?
H032 C048 H033 109.5 . . ?
C03G C049 C037 113.9(17) . . ?
C03G C049 C02G 124.3(17) . . ?
C037 C049 C02G 121.9(17) . . ?
Cl2 C1CL Cl3 113.7(17) . . ?
Cl2 C1CL Cl1 109.3(16) . . ?
Cl3 C1CL Cl1 110.9(15) . . ?
Cl2 C1CL H1CL 107.6 . . ?
Cl3 C1CL H1CL 107.6 . . ?
Cl1 C1CL H1CL 107.5 . . ?
Cl4 C2CL Cl5 107.0(13) . . ?
Cl4 C2CL Cl6 105.3(14) . . ?
Cl5 C2CL Cl6 105.6(15) . . ?
Cl4 C2CL H2CL 112.8 . . ?
Cl5 C2CL H2CL 112.8 . . ?
Cl6 C2CL H2CL 112.8 . . ?
Cl9 C3CL Cl7 115.7(19) . . ?
Cl9 C3CL Cl8 115.2(18) . . ?
Cl7 C3CL Cl8 109.5(15) . . ?
Cl9 C3CL H3CL 105.1 . . ?
Cl7 C3CL H3CL 105.1 . . ?
Cl8 C3CL H3CL 105.1 . . ?
Cl10 C4CL Cl12 115.0(19) . . ?
Cl10 C4CL Cl11 109.4(18) . . ?
Cl12 C4CL Cl11 107.4(17) . . ?
Cl10 C4CL H4CL 108.3 . . ?
Cl12 C4CL H4CL 108.3 . . ?
Cl11 C4CL H4CL 108.3 . . ?
Cl14 C5CL Cl13 132(3) . . ?
Cl0B C5CL Cl0C 98(2) . . ?
Cl14 C5CL Cl15 101(2) . . ?
Cl13 C5CL Cl15 93(2) . . ?
Cl14 C5CL H5CL 109.4 . . ?
Cl13 C5CL H5CL 109.4 . . ?
Cl15 C5CL H5CL 109.4 . . ?
Cl18 C6CL Cl16 129(3) . . ?
Cl18 C6CL Cl17 109(3) . . ?
Cl16 C6CL Cl17 112(3) . . ?
Cl18 C6CL H6CL 100.5 . . ?
Cl16 C6CL H6CL 100.5 . . ?
Cl17 C6CL H6CL 100.5 . . ?
Cl19 C7CL Cl20 150(4) . . ?
Cl19 C7CL Cl21 122(3) . . ?
Cl20 C7CL Cl21 63(3) . . ?
Cl19 C7CL H7CL 103.4 . . ?
Cl20 C7CL H7CL 103.5 . . ?
Cl21 C7CL H7CL 103.4 . . ?
C021 O2 C01V 116.4(16) . . ?
C01D O4 C02Q 118.0(14) . . ?
C01Q O6 C018 117.0(17) . . ?
C024 O7 H7O 109.5 . . ?
C045 O9 C01T 123.6(16) . . ?
C03C O11 C02Z 119.9(16) . . ?
C02I O13 C03J 119.0(15) . . ?
C02D O15 C023 122.1(17) . . ?
C02H O17 C01C 114.7(14) . . ?
C03X O18 C037 120.6(17) . . ?
C02F O19 H19O 109.5 . . ?
C01F O21 C01G 118.3(15) . . ?
C01H O23 C00Z 117.4(14) . . ?
C03R O24 C015 120.0(16) . . ?
C01Z O27 H27O 109.9 . . ?
C019 O28 H28O 109.5 . . ?
C6CL Cl16 Cl20 99(2) . . ?
C7CL Cl20 Cl21 64(3) . . ?
C7CL Cl20 Cl16 111(4) . . ?
Cl21 Cl20 Cl16 134(4) . . ?
Cl20 Cl21 C7CL 54(3) . . ?

_refine_diff_density_max         1.637
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1934745'
loop_
_audit_author_name
_audit_author_address
'Yoshitaka Matsushita'
;National Institute for Materials Science
Japan
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            rctt-2[Ox1]
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H124 Cl6 O20'
_chemical_formula_weight         1930.74

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                   19.6983(14)
_cell_length_b                   20.2034(14)
_cell_length_c                   26.3162(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.770(2)
_cell_angle_gamma                90
_cell_volume                     10377.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.15

_exptl_crystal_description       Chunk
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             4088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    0.232
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_T_max  0.7457
_diffrn_ambient_temperature      163(2)
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            114699
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.216
_diffrn_reflns_theta_max         28.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             26208
_reflns_number_gt                17150
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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         26208
_refine_ls_number_parameters     1249
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.1192
_refine_ls_wR_factor_ref         0.3975
_refine_ls_wR_factor_gt          0.3589
_refine_ls_goodness_of_fit_ref   1.517
_refine_ls_restrained_S_all      2.137
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2121(3) -0.01467(18) 0.38843(17) 0.0730(15) Uani 1 1 d D . . . .
H1A H 0.1823 0.0077 0.3608 0.110 Uiso 1 1 calc R U . . .
H1B H 0.2131 -0.0622 0.3811 0.110 Uiso 1 1 calc R U . . .
H1C H 0.2586 0.0034 0.3907 0.110 Uiso 1 1 calc R U . . .
C2 C 0.1844(3) -0.00361(16) 0.43935(14) 0.0545(11) Uani 1 1 d D . . . .
C3 C 0.17577(19) 0.06936(14) 0.45208(12) 0.0381(7) Uani 1 1 d D . . . .
C4 C 0.19770(18) 0.11827(13) 0.41736(11) 0.0344(7) Uani 1 1 d D . . . .
H4 H 0.2160 0.1046 0.3874 0.041 Uiso 1 1 calc R U . . .
C5 C 0.19168(15) 0.18699(13) 0.42842(10) 0.0290(6) Uani 1 1 d D . . . .
C6 C 0.22236(18) 0.23633(14) 0.39529(11) 0.0349(7) Uani 1 1 d D . . . .
H6 H 0.2712 0.2222 0.3963 0.042 Uiso 1 1 calc R U . . .
C7 C 0.22610(16) 0.30453(13) 0.41983(10) 0.0293(6) Uani 1 1 d . . . . .
C8 C 0.17615(15) 0.35264(13) 0.40703(10) 0.0274(6) Uani 1 1 d . . . . .
H8 H 0.1398 0.3435 0.3804 0.033 Uiso 1 1 calc R U . . .
C9 C 0.17739(15) 0.41350(13) 0.43173(10) 0.0277(6) Uani 1 1 d . . . . .
C10 C 0.12393(15) 0.46747(13) 0.41867(10) 0.0274(6) Uani 1 1 d . . . . .
H10 H 0.1141 0.4867 0.4519 0.033 Uiso 1 1 calc R U . . .
C11 C 0.05682(15) 0.43967(12) 0.39182(10) 0.0259(5) Uani 1 1 d . . . . .
C12 C 0.03391(15) 0.44683(12) 0.33993(10) 0.0256(5) Uani 1 1 d . . . . .
H12 H 0.0607 0.4724 0.3198 0.031 Uiso 1 1 calc R U . . .
C13 C -0.02629(15) 0.41851(12) 0.31595(10) 0.0268(6) Uani 1 1 d . . . . .
C14 C -0.04338(18) 0.42347(14) 0.25930(11) 0.0337(6) Uani 1 1 d . . . . .
H14 H -0.0937 0.4284 0.2605 0.040 Uiso 1 1 calc R U . . .
C15 C -0.03853(16) 0.48213(14) 0.23338(10) 0.0314(6) Uani 1 1 d D . . . .
C16 C -0.0310(3) 0.53946(18) 0.15226(14) 0.0597(12) Uani 1 1 d D . . . .
C17A C -0.0199(4) 0.5403(2) 0.09605(18) 0.0506(16) Uani 0.809(13) 1 d . . P . .
C17B C 0.0220(18) 0.5395(11) 0.1029(8) 0.0506(16) Uani 0.191(13) 1 d . . P . .
C18 C 0.0318(4) 0.5872(3) 0.0884(2) 0.101(2) Uani 1 1 d D . . . .
H18A H 0.0141 0.5893 0.0518 0.152 Uiso 1 1 calc R U . . .
H18B H 0.0813 0.5954 0.0932 0.152 Uiso 1 1 calc R U . . .
H18C H 0.0091 0.6208 0.1070 0.152 Uiso 1 1 calc R U . . .
C19 C -0.0569(3) 0.66044(19) 0.31551(15) 0.0675(13) Uani 1 1 d D . . . .
H19A H -0.0918 0.6294 0.3242 0.101 Uiso 1 1 calc R U . . .
H19B H -0.0631 0.7034 0.3315 0.101 Uiso 1 1 calc R U . . .
H19C H -0.0112 0.6431 0.3281 0.101 Uiso 1 1 calc R U . . .
C20 C -0.0640(3) 0.66880(17) 0.25704(14) 0.0608(12) Uani 1 1 d D . . . .
C21 C -0.0516(2) 0.60299(16) 0.23265(13) 0.0498(9) Uani 1 1 d D . . . .
C22A C -0.0525(3) 0.6010(2) 0.17515(15) 0.0430(13) Uani 0.778(9) 1 d D . P . .
C22B C -0.0064(10) 0.5981(7) 0.1809(5) 0.0430(13) Uani 0.222(9) 1 d D . P . .
C23 C 0.0126(4) 0.4758(3) 0.08232(18) 0.091(2) Uani 1 1 d D . . . .
H23A H -0.0299 0.4570 0.0916 0.137 Uiso 1 1 calc R U . . .
H23B H 0.0514 0.4477 0.0961 0.137 Uiso 1 1 calc R U . . .
H23C H 0.0099 0.4780 0.0449 0.137 Uiso 1 1 calc R U . . .
C24 C -0.0813(4) 0.5575(3) 0.06075(17) 0.096(2) Uani 1 1 d D . . . .
H24A H -0.1156 0.5224 0.0611 0.145 Uiso 1 1 calc R U . . .
H24B H -0.0694 0.5623 0.0260 0.145 Uiso 1 1 calc R U . . .
H24C H -0.1001 0.5994 0.0715 0.145 Uiso 1 1 calc R U . . .
C25 C 0.1135(3) -0.0357(2) 0.43452(18) 0.0713(14) Uani 1 1 d . . . . .
H25A H 0.0935 -0.0284 0.4662 0.107 Uiso 1 1 calc R U . . .
H25B H 0.1178 -0.0834 0.4288 0.107 Uiso 1 1 calc R U . . .
H25C H 0.0839 -0.0160 0.4055 0.107 Uiso 1 1 calc R U . . .
C26 C 0.2350(3) -0.0368(2) 0.48144(19) 0.0714(14) Uani 1 1 d . . . . .
H26A H 0.2804 -0.0167 0.4822 0.107 Uiso 1 1 calc R U . . .
H26B H 0.2379 -0.0842 0.4741 0.107 Uiso 1 1 calc R U . . .
H26C H 0.2190 -0.0307 0.5148 0.107 Uiso 1 1 calc R U . . .
C27 C 0.15276(19) 0.09178(16) 0.49618(13) 0.0416(8) Uani 1 1 d . . . . .
C28 C 0.14572(19) 0.15970(16) 0.50764(13) 0.0415(8) Uani 1 1 d . . . . .
C29 C 0.1213(2) 0.18376(19) 0.55738(15) 0.0544(10) Uani 1 1 d . . . . .
C30 C 0.1220(3) 0.2605(2) 0.55975(18) 0.0745(15) Uani 1 1 d . . . . .
H30A H 0.0924 0.2783 0.5299 0.112 Uiso 1 1 calc R U . . .
H30B H 0.1689 0.2765 0.5595 0.112 Uiso 1 1 calc R U . . .
H30C H 0.1051 0.2751 0.5913 0.112 Uiso 1 1 calc R U . . .
C31 C 0.1704(3) 0.1600(2) 0.60403(16) 0.0651(12) Uani 1 1 d . . . . .
H31A H 0.1569 0.1794 0.6353 0.098 Uiso 1 1 calc R U . . .
H31B H 0.2172 0.1737 0.6004 0.098 Uiso 1 1 calc R U . . .
H31C H 0.1684 0.1116 0.6062 0.098 Uiso 1 1 calc R U . . .
C32 C 0.0479(3) 0.1617(3) 0.56159(19) 0.0791(15) Uani 1 1 d . . . . .
H32A H 0.0168 0.1799 0.5328 0.119 Uiso 1 1 calc R U . . .
H32B H 0.0345 0.1779 0.5939 0.119 Uiso 1 1 calc R U . . .
H32C H 0.0454 0.1133 0.5608 0.119 Uiso 1 1 calc R U . . .
C33 C 0.16537(19) 0.20533(16) 0.47209(13) 0.0406(7) Uani 1 1 d . . . . .
H33 H 0.1602 0.2512 0.4786 0.049 Uiso 1 1 calc R U . . .
C34 C 0.19460(15) 0.23952(12) 0.33892(10) 0.0277(6) Uani 1 1 d . . . . .
C35 C 0.13279(15) 0.21157(12) 0.31687(10) 0.0265(6) Uani 1 1 d . . . . .
H35 H 0.1060 0.1874 0.3380 0.032 Uiso 1 1 calc R U . . .
C36 C 0.10920(15) 0.21806(12) 0.26471(10) 0.0265(6) Uani 1 1 d . . . . .
C37 C 0.14959(16) 0.25367(13) 0.23509(10) 0.0285(6) Uani 1 1 d . . . . .
C38 C 0.1165(2) 0.31740(16) 0.15949(13) 0.0420(8) Uani 1 1 d . . . . .
C39 C 0.0958(2) 0.3097(2) 0.10300(13) 0.0565(10) Uani 1 1 d . . . . .
H39A H 0.0460 0.3144 0.0950 0.085 Uiso 1 1 calc R U . . .
H39B H 0.1096 0.2659 0.0922 0.085 Uiso 1 1 calc R U . . .
H39C H 0.1184 0.3439 0.0848 0.085 Uiso 1 1 calc R U . . .
C40 C 0.21123(16) 0.28107(13) 0.25486(11) 0.0298(6) Uani 1 1 d . . . . .
H40 H 0.2384 0.3044 0.2336 0.036 Uiso 1 1 calc R U . . .
C41 C 0.23238(16) 0.27364(13) 0.30671(11) 0.0293(6) Uani 1 1 d . . . . .
C42 C 0.35157(19) 0.26762(18) 0.33133(16) 0.0469(8) Uani 1 1 d . . . . .
C43 C 0.4113(2) 0.3029(2) 0.36008(18) 0.0615(11) Uani 1 1 d . . . . .
H43A H 0.4136 0.2932 0.3968 0.092 Uiso 1 1 calc R U . . .
H43B H 0.4059 0.3507 0.3545 0.092 Uiso 1 1 calc R U . . .
H43C H 0.4536 0.2880 0.3478 0.092 Uiso 1 1 calc R U . . .
C44 C 0.04085(16) 0.19066(13) 0.23940(10) 0.0287(6) Uani 1 1 d . . . . .
H44 H 0.0503 0.1681 0.2073 0.034 Uiso 1 1 calc R U . . .
C45 C -0.00890(15) 0.24647(13) 0.22275(10) 0.0278(6) Uani 1 1 d . . . . .
C46 C -0.06190(18) 0.23710(15) 0.18261(12) 0.0390(7) Uani 1 1 d . . . . .
C47 C -0.0504(3) 0.1671(3) 0.11054(19) 0.0658(12) Uani 1 1 d . . . . .
C48 C -0.1101(2) 0.28543(17) 0.16785(15) 0.0479(9) Uani 1 1 d . . . . .
H48 H -0.1468 0.2773 0.1412 0.058 Uiso 1 1 calc R U . . .
C49 C -0.0599(4) 0.0983(3) 0.0920(3) 0.099(2) Uani 1 1 d . . . . .
H49A H -0.1089 0.0878 0.0864 0.148 Uiso 1 1 calc R U . . .
H49B H -0.0362 0.0680 0.1176 0.148 Uiso 1 1 calc R U . . .
H49C H -0.0409 0.0936 0.0596 0.148 Uiso 1 1 calc R U . . .
C50 C -0.0275(2) 0.48338(16) 0.18033(12) 0.0456(9) Uani 1 1 d D . . . .
C51 C -0.10374(17) 0.34625(15) 0.19276(13) 0.0402(7) Uani 1 1 d . . . . .
C52 C -0.1704(3) 0.4236(2) 0.1397(2) 0.0770(15) Uani 1 1 d . . . . .
C53 C -0.2191(3) 0.4790(3) 0.1446(3) 0.108(3) Uani 1 1 d . . . . .
H53A H -0.2520 0.4821 0.1132 0.163 Uiso 1 1 calc R U . . .
H53B H -0.1936 0.5207 0.1499 0.163 Uiso 1 1 calc R U . . .
H53C H -0.2437 0.4707 0.1739 0.163 Uiso 1 1 calc R U . . .
C54 C -0.05106(15) 0.35870(13) 0.23201(11) 0.0290(6) Uani 1 1 d . . . . .
C55 C -0.00516(15) 0.30761(13) 0.24659(10) 0.0277(6) Uani 1 1 d . . . . .
H55 H 0.0304 0.3151 0.2742 0.033 Uiso 1 1 calc R U . . .
C56 C 0.00898(16) 0.13902(13) 0.27055(11) 0.0318(6) Uani 1 1 d . . . . .
C57 C 0.01061(18) 0.07266(14) 0.25683(12) 0.0369(7) Uani 1 1 d . . . . .
H57 H 0.0320 0.0606 0.2279 0.044 Uiso 1 1 calc R U . . .
C58 C -0.0184(2) 0.02294(15) 0.28433(14) 0.0457(8) Uani 1 1 d . . . . .
C59 C -0.0467(2) 0.04213(16) 0.32836(15) 0.0504(9) Uani 1 1 d . . . . .
C60 C -0.04787(19) 0.10887(15) 0.34394(13) 0.0405(7) Uani 1 1 d . . . . .
C61 C -0.02084(17) 0.15577(14) 0.31371(12) 0.0344(6) Uani 1 1 d . . . . .
H61 H -0.0228 0.2011 0.3229 0.041 Uiso 1 1 calc R U . . .
C62 C -0.0779(2) 0.12939(19) 0.39259(15) 0.0522(9) Uani 1 1 d . . . . .
C63 C -0.0720(3) 0.20399(19) 0.40150(16) 0.0608(11) Uani 1 1 d . . . . .
H63A H -0.0942 0.2273 0.3711 0.091 Uiso 1 1 calc R U . . .
H63B H -0.0236 0.2165 0.4080 0.091 Uiso 1 1 calc R U . . .
H63C H -0.0946 0.2160 0.4312 0.091 Uiso 1 1 calc R U . . .
C64 C -0.1531(3) 0.1106(3) 0.3899(2) 0.0777(14) Uani 1 1 d . . . . .
H64A H -0.1699 0.1233 0.4219 0.117 Uiso 1 1 calc R U . . .
H64B H -0.1581 0.0627 0.3849 0.117 Uiso 1 1 calc R U . . .
H64C H -0.1797 0.1336 0.3610 0.117 Uiso 1 1 calc R U . . .
C65 C -0.0368(3) 0.0971(2) 0.44010(17) 0.0688(13) Uani 1 1 d . . . . .
H65A H -0.0570 0.1095 0.4708 0.103 Uiso 1 1 calc R U . . .
H65B H 0.0108 0.1123 0.4435 0.103 Uiso 1 1 calc R U . . .
H65C H -0.0381 0.0488 0.4362 0.103 Uiso 1 1 calc R U . . .
C66 C -0.0173(3) -0.04993(16) 0.26695(17) 0.0593(11) Uani 1 1 d . . . . .
C67 C -0.0907(3) -0.0792(2) 0.2589(2) 0.0864(17) Uani 1 1 d . . . . .
H67A H -0.1224 -0.0469 0.2410 0.130 Uiso 1 1 calc R U . . .
H67B H -0.1049 -0.0897 0.2923 0.130 Uiso 1 1 calc R U . . .
H67C H -0.0912 -0.1197 0.2383 0.130 Uiso 1 1 calc R U . . .
C68 C 0.0115(3) -0.05652(19) 0.2164(2) 0.0718(14) Uani 1 1 d . . . . .
H68A H 0.0092 -0.1029 0.2054 0.108 Uiso 1 1 calc R U . . .
H68B H 0.0593 -0.0416 0.2209 0.108 Uiso 1 1 calc R U . . .
H68C H -0.0155 -0.0292 0.1903 0.108 Uiso 1 1 calc R U . . .
C69 C 0.0264(4) -0.0911(2) 0.3078(2) 0.095(2) Uani 1 1 d . . . . .
H69A H 0.0087 -0.0864 0.3407 0.142 Uiso 1 1 calc R U . . .
H69B H 0.0740 -0.0756 0.3114 0.142 Uiso 1 1 calc R U . . .
H69C H 0.0246 -0.1378 0.2975 0.142 Uiso 1 1 calc R U . . .
C70 C 0.27905(18) 0.31959(15) 0.45783(11) 0.0366(7) Uani 1 1 d . . . . .
C71 C 0.3394(2) 0.2434(2) 0.51572(14) 0.0521(9) Uani 1 1 d . . . . .
C72 C 0.3893(3) 0.1873(3) 0.5161(2) 0.0799(16) Uani 1 1 d . . . . .
H72A H 0.4141 0.1819 0.5507 0.120 Uiso 1 1 calc R U . . .
H72B H 0.4220 0.1969 0.4921 0.120 Uiso 1 1 calc R U . . .
H72C H 0.3645 0.1464 0.5057 0.120 Uiso 1 1 calc R U . . .
C73 C 0.28367(19) 0.38009(16) 0.48278(12) 0.0414(8) Uani 1 1 d . . . . .
H73 H 0.3213 0.3899 0.5082 0.050 Uiso 1 1 calc R U . . .
C74 C 0.23223(18) 0.42579(15) 0.46973(11) 0.0369(7) Uani 1 1 d . . . . .
C75 C 0.2198(4) 0.4955(3) 0.5392(2) 0.093(2) Uani 1 1 d . . . . .
C76 C -0.1265(4) 0.6978(3) 0.2373(3) 0.111(3) Uani 1 1 d D . . . .
H76A H -0.1636 0.6658 0.2385 0.167 Uiso 1 1 calc R U . . .
H76B H -0.1250 0.7113 0.2017 0.167 Uiso 1 1 calc R U . . .
H76C H -0.1347 0.7367 0.2579 0.167 Uiso 1 1 calc R U . . .
C77 C 0.2257(4) 0.5667(3) 0.5560(2) 0.0903(18) Uani 1 1 d . . . . .
H77A H 0.1833 0.5902 0.5431 0.135 Uiso 1 1 calc R U . . .
H77B H 0.2644 0.5874 0.5424 0.135 Uiso 1 1 calc R U . . .
H77C H 0.2331 0.5688 0.5936 0.135 Uiso 1 1 calc R U . . .
C78 C 0.15156(15) 0.52330(13) 0.38873(10) 0.0278(6) Uani 1 1 d . . . . .
C79 C 0.14726(16) 0.58801(13) 0.40509(11) 0.0308(6) Uani 1 1 d . . . . .
H79 H 0.1298 0.5965 0.4364 0.037 Uiso 1 1 calc R U . . .
C80 C 0.16794(17) 0.64166(14) 0.37685(12) 0.0346(7) Uani 1 1 d . . . . .
C81 C 0.19037(19) 0.62618(15) 0.32923(14) 0.0421(8) Uani 1 1 d . . . . .
C82 C 0.19996(18) 0.56099(14) 0.31317(12) 0.0353(7) Uani 1 1 d . . . . .
C83 C 0.2243(2) 0.54287(16) 0.26163(14) 0.0478(9) Uani 1 1 d . . . . .
C84 C 0.2873(3) 0.5809(2) 0.2514(2) 0.089(2) Uani 1 1 d . . . . .
H84A H 0.3223 0.5784 0.2816 0.134 Uiso 1 1 calc R U . . .
H84B H 0.2750 0.6273 0.2443 0.134 Uiso 1 1 calc R U . . .
H84C H 0.3053 0.5616 0.2218 0.134 Uiso 1 1 calc R U . . .
C85 C 0.2409(2) 0.46950(17) 0.25873(14) 0.0502(9) Uani 1 1 d . . . . .
H85A H 0.2602 0.4605 0.2270 0.075 Uiso 1 1 calc R U . . .
H85B H 0.1990 0.4435 0.2591 0.075 Uiso 1 1 calc R U . . .
H85C H 0.2743 0.4572 0.2882 0.075 Uiso 1 1 calc R U . . .
C86 C 0.1629(3) 0.5535(3) 0.21674(16) 0.0746(14) Uani 1 1 d . . . . .
H86A H 0.1803 0.5516 0.1836 0.112 Uiso 1 1 calc R U . . .
H86B H 0.1417 0.5968 0.2207 0.112 Uiso 1 1 calc R U . . .
H86C H 0.1286 0.5186 0.2182 0.112 Uiso 1 1 calc R U . . .
C87 C 0.18099(15) 0.51039(13) 0.34454(10) 0.0288(6) Uani 1 1 d . . . . .
H87 H 0.1884 0.4657 0.3354 0.035 Uiso 1 1 calc R U . . .
C88 C 0.1653(2) 0.71351(15) 0.39669(15) 0.0454(8) Uani 1 1 d . . . . .
C89 C 0.2382(3) 0.7425(2) 0.4013(2) 0.0679(13) Uani 1 1 d . . . . .
H89A H 0.2560 0.7377 0.3685 0.102 Uiso 1 1 calc R U . . .
H89B H 0.2680 0.7188 0.4281 0.102 Uiso 1 1 calc R U . . .
H89C H 0.2369 0.7895 0.4103 0.102 Uiso 1 1 calc R U . . .
C90 C 0.1412(3) 0.71537(18) 0.45030(17) 0.0583(11) Uani 1 1 d . . . . .
H90A H 0.1482 0.7599 0.4648 0.087 Uiso 1 1 calc R U . . .
H90B H 0.1678 0.6834 0.4729 0.087 Uiso 1 1 calc R U . . .
H90C H 0.0925 0.7040 0.4471 0.087 Uiso 1 1 calc R U . . .
C91 C 0.1157(3) 0.75657(19) 0.36172(19) 0.0674(12) Uani 1 1 d . . . . .
H91A H 0.1202 0.8027 0.3732 0.101 Uiso 1 1 calc R U . . .
H91B H 0.0687 0.7414 0.3630 0.101 Uiso 1 1 calc R U . . .
H91C H 0.1263 0.7533 0.3265 0.101 Uiso 1 1 calc R U . . .
C92 C 0.01465(16) 0.40289(13) 0.42050(10) 0.0277(6) Uani 1 1 d . . . . .
C93 C -0.0006(2) 0.41919(15) 0.50685(12) 0.0399(8) Uani 1 1 d . . . . .
C94 C 0.0339(2) 0.4131(2) 0.56029(13) 0.0532(10) Uani 1 1 d . . . . .
H94A H 0.0083 0.4383 0.5832 0.080 Uiso 1 1 calc R U . . .
H94B H 0.0806 0.4305 0.5625 0.080 Uiso 1 1 calc R U . . .
H94C H 0.0355 0.3664 0.5705 0.080 Uiso 1 1 calc R U . . .
C95 C -0.04531(17) 0.37502(14) 0.39840(11) 0.0323(6) Uani 1 1 d . . . . .
H95 H -0.0732 0.3509 0.4187 0.039 Uiso 1 1 calc R U . . .
C96 C -0.06507(15) 0.38224(14) 0.34630(11) 0.0309(6) Uani 1 1 d . . . . .
C97 C -0.1788(2) 0.3852(3) 0.3095(2) 0.0775(15) Uani 1 1 d . . . . .
C98 C -0.0142(4) 0.7186(2) 0.2465(2) 0.093(2) Uani 1 1 d D . . . .
H98A H -0.0234 0.7601 0.2636 0.139 Uiso 1 1 calc R U . . .
H98B H -0.0178 0.7259 0.2094 0.139 Uiso 1 1 calc R U . . .
H98C H 0.0321 0.7032 0.2595 0.139 Uiso 1 1 calc R U . . .
C99 C -0.2386(3) 0.3405(5) 0.2875(3) 0.122(3) Uani 1 1 d . . . . .
H99A H -0.2472 0.3076 0.3133 0.184 Uiso 1 1 calc R U . . .
H99B H -0.2271 0.3178 0.2569 0.184 Uiso 1 1 calc R U . . .
H99C H -0.2798 0.3674 0.2783 0.184 Uiso 1 1 calc R U . . .
C100 C -0.04633(18) 0.54522(14) 0.25744(11) 0.0354(7) Uani 1 1 d D . . . .
O1 O -0.0311(3) 0.2131(2) 0.08724(18) 0.1006(13) Uani 1 1 d . . . . .
O2 O 0.1964(4) 0.4489(2) 0.56067(19) 0.132(2) Uani 1 1 d . . . . .
O3A O -0.0655(2) 0.65192(16) 0.15037(13) 0.0590(11) Uani 0.747(5) 1 d . . P . .
O3B O 0.0050(7) 0.6624(5) 0.1552(4) 0.0590(11) Uani 0.253(5) 1 d . . P . .
O4 O 0.13588(17) 0.04503(12) 0.52932(10) 0.0575(8) Uani 1 1 d . . . . .
H4O H 0.1218 0.0635 0.5545 0.069 Uiso 1 1 calc R U . . .
O5 O 0.12765(11) 0.25686(10) 0.18196(7) 0.0322(5) Uani 1 1 d . . . . .
O6 O 0.1213(2) 0.36792(13) 0.18328(11) 0.0708(10) Uani 1 1 d . . . . .
O7 O 0.29399(11) 0.30457(10) 0.32739(8) 0.0357(5) Uani 1 1 d . . . . .
O8 O 0.35217(16) 0.21304(16) 0.31332(17) 0.0817(11) Uani 1 1 d . . . . .
O9 O -0.06803(15) 0.17472(11) 0.15926(10) 0.0531(7) Uani 1 1 d . . . . .
O10 O -0.15485(16) 0.39475(14) 0.18370(14) 0.0704(9) Uani 1 1 d . . . . .
O11 O -0.1480(3) 0.40561(19) 0.10280(15) 0.0977(14) Uani 1 1 d . . . . .
O12 O -0.0725(2) -0.00577(14) 0.35719(12) 0.0696(9) Uani 1 1 d . . . . .
H12O H -0.0878 0.0119 0.3822 0.083 Uiso 1 1 calc R U . . .
O13 O 0.33105(13) 0.27272(12) 0.46894(9) 0.0440(6) Uani 1 1 d . . . . .
O14 O 0.30856(17) 0.26018(17) 0.54975(10) 0.0673(9) Uani 1 1 d . . . . .
O15 O 0.23697(15) 0.48807(12) 0.49254(9) 0.0500(6) Uani 1 1 d . . . . .
O16 O 0.20337(19) 0.67984(12) 0.29955(12) 0.0686(10) Uani 1 1 d . . . . .
H16O H 0.2173 0.6665 0.2726 0.082 Uiso 1 1 calc R U . . .
O17 O 0.03835(12) 0.39425(10) 0.47265(7) 0.0331(5) Uani 1 1 d . . . . .
O18 O -0.05706(16) 0.44247(14) 0.49391(10) 0.0533(7) Uani 1 1 d . . . . .
O19 O -0.12359(12) 0.34876(13) 0.32477(10) 0.0466(6) Uani 1 1 d . . . . .
O20 O -0.1789(2) 0.4459(3) 0.3120(2) 0.1240(19) Uani 1 1 d . . . . .
C01 C -0.2251(4) 0.0797(4) 0.1804(3) 0.077(3) Uani 0.585(4) 1 d D . P . .
H01 H -0.2703 0.0589 0.1836 0.092 Uiso 0.585(4) 1 calc DR U P . .
Cl1A Cl -0.1875(2) 0.0944(3) 0.24069(14) 0.157(2) Uani 0.585(4) 1 d D . P . .
Cl2 Cl -0.17800(18) 0.02002(18) 0.15145(14) 0.1151(12) Uani 0.585(4) 1 d D . P
. .
Cl3 Cl -0.24227(17) 0.14897(15) 0.14770(14) 0.1205(15) Uani 0.585(4) 1 d D . P
. .
C02 C 0.3540(4) 0.5500(3) 0.4230(3) 0.0702(17) Uani 0.788(4) 1 d . . P . .
H02 H 0.3035 0.5487 0.4240 0.084 Uiso 0.788(4) 1 calc R U P . .
Cl4 Cl 0.37159(9) 0.62069(8) 0.38829(8) 0.0819(6) Uani 0.788(4) 1 d . . P . .
Cl5 Cl 0.37572(14) 0.47914(8) 0.39212(9) 0.1027(8) Uani 0.788(4) 1 d . . P . .
Cl6 Cl 0.39395(14) 0.55389(14) 0.48522(9) 0.1185(10) Uani 0.788(4) 1 d . . P .
.
C03 C -0.1152(4) 0.7632(3) 0.0791(3) 0.108(3) Uani 0.954(4) 1 d . . P . .
H03 H -0.0959 0.7259 0.1015 0.129 Uiso 0.954(4) 1 calc R U P . .
Cl7 Cl -0.2015(2) 0.74832(16) 0.0617(2) 0.239(2) Uani 0.954(4) 1 d . . P . .
Cl8 Cl -0.10488(10) 0.83542(8) 0.11477(7) 0.0983(7) Uani 0.954(4) 1 d . . P . .
Cl9 Cl -0.0686(2) 0.76780(12) 0.02598(7) 0.1617(14) Uani 0.954(4) 1 d . . P . .
O01 O -0.1912(5) 0.1988(6) 0.2555(5) 0.054(5) Uani 0.243(11) 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.530(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.526(4) . ?
C2 C25 1.529(7) . ?
C2 C26 1.541(6) . ?
C3 C27 1.378(5) . ?
C3 C4 1.451(4) . ?
C4 C5 1.427(4) . ?
C4 H4 0.9500 . ?
C5 C33 1.374(4) . ?
C5 C6 1.504(4) . ?
C6 C34 1.512(4) . ?
C6 C7 1.519(4) . ?
C6 H6 1.0000 . ?
C7 C70 1.378(4) . ?
C7 C8 1.392(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C74 1.392(4) . ?
C9 C10 1.523(4) . ?
C10 C78 1.518(4) . ?
C10 C11 1.520(4) . ?
C10 H10 1.0000 . ?
C11 C12 1.387(4) . ?
C11 C92 1.407(4) . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C96 1.387(4) . ?
C13 C14 1.487(4) . ?
C14 C15 1.377(4) . ?
C14 C54 1.491(4) . ?
C14 H14 1.0000 . ?
C15 C100 1.441(4) . ?
C15 C50 1.442(4) . ?
C16 C50 1.349(5) . ?
C16 C22B 1.451(16) . ?
C16 C22A 1.469(6) . ?
C16 C17A 1.524(6) . ?
C16 C17B 1.77(3) . ?
C17A C17B 0.82(3) . ?
C17A C18 1.425(9) . ?
C17A C24 1.464(9) . ?
C17A C23 1.517(8) . ?
C17B C18 1.06(2) . ?
C17B C23 1.40(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.536(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C76 1.399(8) . ?
C20 C98 1.457(7) . ?
C20 C21 1.510(4) . ?
C21 C100 1.334(4) . ?
C21 C22A 1.512(5) . ?
C21 C22B 1.728(10) . ?
C22A C22B 0.902(18) . ?
C22A O3A 1.226(5) . ?
C22A O3B 1.805(14) . ?
C22B O3B 1.497(16) . ?
C22B O3A 1.712(18) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O4 1.357(4) . ?
C27 C28 1.416(5) . ?
C28 C33 1.405(4) . ?
C28 C29 1.533(5) . ?
C29 C32 1.531(7) . ?
C29 C31 1.534(7) . ?
C29 C30 1.552(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C34 C41 1.385(4) . ?
C34 C35 1.395(4) . ?
C35 C36 1.395(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(4) . ?
C36 C44 1.523(4) . ?
C37 C40 1.371(4) . ?
C37 O5 1.408(3) . ?
C38 O6 1.194(4) . ?
C38 O5 1.363(4) . ?
C38 C39 1.495(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.380(4) . ?
C40 H40 0.9500 . ?
C41 O7 1.407(4) . ?
C42 O8 1.201(5) . ?
C42 O7 1.350(4) . ?
C42 C43 1.491(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C56 1.514(4) . ?
C44 C45 1.519(4) . ?
C44 H44 1.0000 . ?
C45 C55 1.383(4) . ?
C45 C46 1.394(4) . ?
C46 C48 1.380(5) . ?
C46 O9 1.400(4) . ?
C47 O1 1.203(7) . ?
C47 O9 1.382(6) . ?
C47 C49 1.475(7) . ?
C48 C51 1.390(5) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C54 1.385(4) . ?
C51 O10 1.402(4) . ?
C52 O11 1.176(7) . ?
C52 O10 1.297(6) . ?
C52 C53 1.491(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.392(4) . ?
C55 H55 0.9500 . ?
C56 C61 1.389(4) . ?
C56 C57 1.390(4) . ?
C57 C58 1.404(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.406(6) . ?
C58 C66 1.543(5) . ?
C59 O12 1.370(4) . ?
C59 C60 1.410(5) . ?
C60 C61 1.389(4) . ?
C60 C62 1.538(5) . ?
C61 H61 0.9500 . ?
C62 C64 1.521(7) . ?
C62 C63 1.527(5) . ?
C62 C65 1.540(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.522(7) . ?
C66 C69 1.530(7) . ?
C66 C67 1.550(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C73 1.385(4) . ?
C70 O13 1.396(4) . ?
C71 O14 1.198(5) . ?
C71 O13 1.357(4) . ?
C71 C72 1.499(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.379(5) . ?
C73 H73 0.9500 . ?
C74 O15 1.392(4) . ?
C75 O2 1.219(8) . ?
C75 O15 1.325(6) . ?
C75 C77 1.505(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.383(4) . ?
C78 C87 1.392(4) . ?
C79 C80 1.405(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.419(5) . ?
C80 C88 1.546(4) . ?
C81 O16 1.380(4) . ?
C81 C82 1.404(4) . ?
C82 C87 1.396(4) . ?
C82 C83 1.542(4) . ?
C83 C84 1.514(6) . ?
C83 C85 1.522(5) . ?
C83 C86 1.587(7) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87 0.9500 . ?
C88 C91 1.521(6) . ?
C88 C89 1.541(6) . ?
C88 C90 1.548(5) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C95 1.365(4) . ?
C92 O17 1.400(3) . ?
C93 O18 1.213(5) . ?
C93 O17 1.356(4) . ?
C93 C94 1.482(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.381(4) . ?
C95 H95 0.9500 . ?
C96 O19 1.389(4) . ?
C97 O20 1.229(8) . ?
C97 O19 1.331(6) . ?
C97 C99 1.534(9) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
O3A O3B 1.393(14) . ?
O4 H4O 0.8400 . ?
O12 H12O 0.8400 . ?
O16 H16O 0.8400 . ?
C01 Cl3 1.655(8) . ?
C01 Cl1A 1.683(8) . ?
C01 Cl2 1.756(9) . ?
C01 H01 1.0000 . ?
Cl1A O01 2.149(14) . ?
C02 Cl6 1.721(7) . ?
C02 Cl5 1.728(6) . ?
C02 Cl4 1.754(7) . ?
C02 H02 1.0000 . ?
C03 Cl7 1.727(9) . ?
C03 Cl8 1.732(7) . ?
C03 Cl9 1.776(9) . ?
C03 H03 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C25 107.5(4) . . ?
C3 C2 C1 113.4(3) . . ?
C25 C2 C1 107.1(4) . . ?
C3 C2 C26 110.1(3) . . ?
C25 C2 C26 111.7(4) . . ?
C1 C2 C26 107.1(4) . . ?
C27 C3 C4 117.8(3) . . ?
C27 C3 C2 124.1(3) . . ?
C4 C3 C2 117.9(3) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C33 C5 C4 119.0(3) . . ?
C33 C5 C6 122.2(3) . . ?
C4 C5 C6 118.4(3) . . ?
C5 C6 C34 118.5(3) . . ?
C5 C6 C7 110.8(2) . . ?
C34 C6 C7 111.6(2) . . ?
C5 C6 H6 104.9 . . ?
C34 C6 H6 104.9 . . ?
C7 C6 H6 104.9 . . ?
C70 C7 C8 117.6(3) . . ?
C70 C7 C6 119.8(3) . . ?
C8 C7 C6 122.6(3) . . ?
C9 C8 C7 122.5(3) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C74 117.2(3) . . ?
C8 C9 C10 124.1(3) . . ?
C74 C9 C10 118.7(2) . . ?
C78 C10 C11 112.6(2) . . ?
C78 C10 C9 111.3(2) . . ?
C11 C10 C9 111.8(2) . . ?
C78 C10 H10 106.9 . . ?
C11 C10 H10 106.9 . . ?
C9 C10 H10 106.9 . . ?
C12 C11 C92 116.5(3) . . ?
C12 C11 C10 124.5(2) . . ?
C92 C11 C10 119.0(2) . . ?
C11 C12 C13 123.3(3) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C96 C13 C12 117.3(3) . . ?
C96 C13 C14 123.1(3) . . ?
C12 C13 C14 119.4(3) . . ?
C15 C14 C13 122.2(3) . . ?
C15 C14 C54 121.8(3) . . ?
C13 C14 C54 114.7(2) . . ?
C15 C14 H14 93.8 . . ?
C13 C14 H14 93.8 . . ?
C54 C14 H14 93.8 . . ?
C14 C15 C100 121.7(3) . . ?
C14 C15 C50 121.6(3) . . ?
C100 C15 C50 116.7(3) . . ?
C50 C16 C22B 114.3(6) . . ?
C50 C16 C22A 118.9(3) . . ?
C22B C16 C22A 36.0(7) . . ?
C50 C16 C17A 122.5(3) . . ?
C22B C16 C17A 114.4(5) . . ?
C22A C16 C17A 118.4(3) . . ?
C50 C16 C17B 114.2(8) . . ?
C22B C16 C17B 101.1(10) . . ?
C22A C16 C17B 122.1(8) . . ?
C17A C16 C17B 27.6(9) . . ?
C17B C17A C18 47.7(16) . . ?
C17B C17A C24 149.8(16) . . ?
C18 C17A C24 107.4(5) . . ?
C17B C17A C23 65.9(18) . . ?
C18 C17A C23 101.8(6) . . ?
C24 C17A C23 113.1(5) . . ?
C17B C17A C16 93.3(16) . . ?
C18 C17A C16 110.0(5) . . ?
C24 C17A C16 113.8(6) . . ?
C23 C17A C16 110.0(4) . . ?
C17A C17B C18 97(3) . . ?
C17A C17B C23 82(2) . . ?
C18 C17B C23 135.8(19) . . ?
C17A C17B C16 59.1(16) . . ?
C18 C17B C16 114.6(19) . . ?
C23 C17B C16 102.9(16) . . ?
C17B C18 C17A 34.9(18) . . ?
C17B C18 H18A 109.5 . . ?
C17A C18 H18A 90.0 . . ?
C17B C18 H18B 109.5 . . ?
C17A C18 H18B 144.3 . . ?
H18A C18 H18B 109.5 . . ?
C17B C18 H18C 109.5 . . ?
C17A C18 H18C 90.4 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C76 C20 C98 102.8(4) . . ?
C76 C20 C21 113.3(4) . . ?
C98 C20 C21 112.1(4) . . ?
C76 C20 C19 112.0(5) . . ?
C98 C20 C19 107.1(4) . . ?
C21 C20 C19 109.3(3) . . ?
C100 C21 C20 124.7(3) . . ?
C100 C21 C22A 117.1(3) . . ?
C20 C21 C22A 117.9(3) . . ?
C100 C21 C22B 108.7(5) . . ?
C20 C21 C22B 121.0(5) . . ?
C22A C21 C22B 31.4(6) . . ?
C22B C22A O3A 106.2(10) . . ?
C22B C22A C16 70.9(10) . . ?
O3A C22A C16 122.9(4) . . ?
C22B C22A C21 87.6(8) . . ?
O3A C22A C21 118.9(4) . . ?
C16 C22A C21 117.9(3) . . ?
C22B C22A O3B 55.8(9) . . ?
O3A C22A O3B 50.4(4) . . ?
C16 C22A O3B 103.6(5) . . ?
C21 C22A O3B 110.6(5) . . ?
C22A C22B C16 73.1(12) . . ?
C22A C22B O3B 94.3(13) . . ?
C16 C22B O3B 122.2(10) . . ?
C22A C22B O3A 43.4(8) . . ?
C16 C22B O3A 96.7(11) . . ?
O3B C22B O3A 50.9(7) . . ?
C22A C22B C21 60.9(6) . . ?
C16 C22B C21 106.6(9) . . ?
O3B C22B C21 115.6(9) . . ?
O3A C22B C21 86.7(7) . . ?
C17B C23 C17A 32.4(13) . . ?
C17B C23 H23A 109.5 . . ?
C17A C23 H23A 82.6 . . ?
C17B C23 H23B 109.5 . . ?
C17A C23 H23B 137.9 . . ?
H23A C23 H23B 109.5 . . ?
C17B C23 H23C 109.5 . . ?
C17A C23 H23C 103.4 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17A C24 H24A 109.5 . . ?
C17A C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17A C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C25 H25A 109.5 . . ?
C2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C26 H26A 109.5 . . ?
C2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 C3 116.7(3) . . ?
O4 C27 C28 119.9(3) . . ?
C3 C27 C28 123.4(3) . . ?
C33 C28 C27 116.8(3) . . ?
C33 C28 C29 120.5(3) . . ?
C27 C28 C29 122.7(3) . . ?
C32 C29 C28 112.2(4) . . ?
C32 C29 C31 110.5(4) . . ?
C28 C29 C31 110.3(3) . . ?
C32 C29 C30 106.9(4) . . ?
C28 C29 C30 110.4(3) . . ?
C31 C29 C30 106.2(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C5 C33 C28 123.3(3) . . ?
C5 C33 H33 118.3 . . ?
C28 C33 H33 118.3 . . ?
C41 C34 C35 117.2(2) . . ?
C41 C34 C6 118.0(3) . . ?
C35 C34 C6 124.8(3) . . ?
C36 C35 C34 121.8(3) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C37 C36 C35 117.5(3) . . ?
C37 C36 C44 118.9(2) . . ?
C35 C36 C44 123.6(3) . . ?
C40 C37 C36 122.8(3) . . ?
C40 C37 O5 119.7(2) . . ?
C36 C37 O5 117.3(3) . . ?
O6 C38 O5 122.9(3) . . ?
O6 C38 C39 126.9(3) . . ?
O5 C38 C39 110.2(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 C41 117.7(3) . . ?
C37 C40 H40 121.2 . . ?
C41 C40 H40 121.2 . . ?
C40 C41 C34 123.0(3) . . ?
C40 C41 O7 117.6(3) . . ?
C34 C41 O7 119.4(2) . . ?
O8 C42 O7 122.0(3) . . ?
O8 C42 C43 126.2(4) . . ?
O7 C42 C43 111.8(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C56 C44 C45 111.7(2) . . ?
C56 C44 C36 114.9(2) . . ?
C45 C44 C36 110.7(2) . . ?
C56 C44 H44 106.3 . . ?
C45 C44 H44 106.3 . . ?
C36 C44 H44 106.3 . . ?
C55 C45 C46 117.0(3) . . ?
C55 C45 C44 122.7(2) . . ?
C46 C45 C44 120.4(2) . . ?
C48 C46 C45 122.2(3) . . ?
C48 C46 O9 119.9(3) . . ?
C45 C46 O9 117.8(3) . . ?
O1 C47 O9 121.5(4) . . ?
O1 C47 C49 126.4(5) . . ?
O9 C47 C49 112.1(5) . . ?
C46 C48 C51 118.6(3) . . ?
C46 C48 H48 120.7 . . ?
C51 C48 H48 120.7 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C16 C50 C15 122.8(3) . . ?
C54 C51 C48 121.5(3) . . ?
C54 C51 O10 116.6(3) . . ?
C48 C51 O10 121.4(3) . . ?
O11 C52 O10 121.9(5) . . ?
O11 C52 C53 128.4(5) . . ?
O10 C52 C53 109.7(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 C55 117.7(3) . . ?
C51 C54 C14 122.4(3) . . ?
C55 C54 C14 119.9(3) . . ?
C45 C55 C54 123.0(3) . . ?
C45 C55 H55 118.5 . . ?
C54 C55 H55 118.5 . . ?
C61 C56 C57 118.3(3) . . ?
C61 C56 C44 121.8(2) . . ?
C57 C56 C44 119.9(3) . . ?
C56 C57 C58 122.1(3) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 H57 119.0 . . ?
C59 C58 C57 117.5(3) . . ?
C59 C58 C66 122.1(3) . . ?
C57 C58 C66 120.4(3) . . ?
O12 C59 C58 118.7(3) . . ?
O12 C59 C60 119.5(4) . . ?
C58 C59 C60 121.8(3) . . ?
C61 C60 C59 117.6(3) . . ?
C61 C60 C62 120.9(3) . . ?
C59 C60 C62 121.5(3) . . ?
C60 C61 C56 122.6(3) . . ?
C60 C61 H61 118.7 . . ?
C56 C61 H61 118.7 . . ?
C64 C62 C63 107.9(4) . . ?
C64 C62 C65 109.5(4) . . ?
C63 C62 C65 105.9(4) . . ?
C64 C62 C60 112.0(4) . . ?
C63 C62 C60 111.3(3) . . ?
C65 C62 C60 110.0(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C68 C66 C69 109.0(5) . . ?
C68 C66 C58 111.4(3) . . ?
C69 C66 C58 109.9(3) . . ?
C68 C66 C67 107.3(4) . . ?
C69 C66 C67 108.3(4) . . ?
C58 C66 C67 110.8(4) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C7 C70 C73 122.3(3) . . ?
C7 C70 O13 117.7(3) . . ?
C73 C70 O13 120.0(3) . . ?
O14 C71 O13 122.9(3) . . ?
O14 C71 C72 127.5(4) . . ?
O13 C71 C72 109.6(4) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C70 118.3(3) . . ?
C74 C73 H73 120.9 . . ?
C70 C73 H73 120.9 . . ?
C73 C74 C9 122.1(3) . . ?
C73 C74 O15 119.6(3) . . ?
C9 C74 O15 118.1(3) . . ?
O2 C75 O15 120.1(5) . . ?
O2 C75 C77 128.3(5) . . ?
O15 C75 C77 111.2(5) . . ?
C20 C76 H76A 109.5 . . ?
C20 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C20 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C87 119.1(2) . . ?
C79 C78 C10 120.0(2) . . ?
C87 C78 C10 120.9(2) . . ?
C78 C79 C80 122.0(3) . . ?
C78 C79 H79 119.0 . . ?
C80 C79 H79 119.0 . . ?
C79 C80 C81 116.4(3) . . ?
C79 C80 C88 121.3(3) . . ?
C81 C80 C88 122.3(3) . . ?
O16 C81 C82 121.6(3) . . ?
O16 C81 C80 115.5(3) . . ?
C82 C81 C80 122.9(3) . . ?
C87 C82 C81 116.8(3) . . ?
C87 C82 C83 119.1(3) . . ?
C81 C82 C83 123.9(3) . . ?
C84 C83 C85 107.3(4) . . ?
C84 C83 C82 113.3(3) . . ?
C85 C83 C82 111.7(3) . . ?
C84 C83 C86 111.1(4) . . ?
C85 C83 C86 104.0(3) . . ?
C82 C83 C86 109.0(3) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C78 C87 C82 122.1(3) . . ?
C78 C87 H87 118.9 . . ?
C82 C87 H87 118.9 . . ?
C91 C88 C89 110.2(3) . . ?
C91 C88 C80 112.4(3) . . ?
C89 C88 C80 108.0(3) . . ?
C91 C88 C90 106.7(3) . . ?
C89 C88 C90 108.4(4) . . ?
C80 C88 C90 111.0(3) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C95 C92 O17 121.4(2) . . ?
C95 C92 C11 121.9(3) . . ?
O17 C92 C11 116.7(3) . . ?
O18 C93 O17 122.5(3) . . ?
O18 C93 C94 125.7(3) . . ?
O17 C93 C94 111.8(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 C96 119.4(3) . . ?
C92 C95 H95 120.3 . . ?
C96 C95 H95 120.3 . . ?
C95 C96 C13 121.6(3) . . ?
C95 C96 O19 117.4(3) . . ?
C13 C96 O19 120.9(3) . . ?
O20 C97 O19 122.9(5) . . ?
O20 C97 C99 127.0(6) . . ?
O19 C97 C99 110.1(6) . . ?
C20 C98 H98A 109.5 . . ?
C20 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C20 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C21 C100 C15 124.4(3) . . ?
C22A O3A O3B 86.9(5) . . ?
C22A O3A C22B 30.4(5) . . ?
O3B O3A C22B 56.5(7) . . ?
O3A O3B C22B 72.6(10) . . ?
O3A O3B C22A 42.7(4) . . ?
C22B O3B C22A 29.9(7) . . ?
C27 O4 H4O 109.5 . . ?
C38 O5 C37 118.8(2) . . ?
C42 O7 C41 117.1(2) . . ?
C47 O9 C46 119.4(3) . . ?
C52 O10 C51 122.9(4) . . ?
C59 O12 H12O 109.5 . . ?
C71 O13 C70 118.9(3) . . ?
C75 O15 C74 119.4(4) . . ?
C81 O16 H16O 109.5 . . ?
C93 O17 C92 117.5(2) . . ?
C97 O19 C96 117.0(4) . . ?
Cl3 C01 Cl1A 112.0(5) . . ?
Cl3 C01 Cl2 116.0(5) . . ?
Cl1A C01 Cl2 109.9(5) . . ?
Cl3 C01 H01 106.1 . . ?
Cl1A C01 H01 106.1 . . ?
Cl2 C01 H01 106.1 . . ?
C01 Cl1A O01 108.8(5) . . ?
Cl6 C02 Cl5 112.0(4) . . ?
Cl6 C02 Cl4 111.2(3) . . ?
Cl5 C02 Cl4 110.6(4) . . ?
Cl6 C02 H02 107.6 . . ?
Cl5 C02 H02 107.6 . . ?
Cl4 C02 H02 107.6 . . ?
Cl7 C03 Cl8 109.2(5) . . ?
Cl7 C03 Cl9 113.3(4) . . ?
Cl8 C03 Cl9 110.3(4) . . ?
Cl7 C03 H03 108.0 . . ?
Cl8 C03 H03 108.0 . . ?
Cl9 C03 H03 108.0 . . ?

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
C25 C2 C3 C27 62.9(5) . . . . ?
C1 C2 C3 C27 -178.9(4) . . . . ?
C26 C2 C3 C27 -59.0(5) . . . . ?
C25 C2 C3 C4 -121.6(4) . . . . ?
C1 C2 C3 C4 -3.4(6) . . . . ?
C26 C2 C3 C4 116.5(4) . . . . ?
C27 C3 C4 C5 -3.1(5) . . . . ?
C2 C3 C4 C5 -178.8(3) . . . . ?
C3 C4 C5 C33 0.3(5) . . . . ?
C3 C4 C5 C6 172.9(3) . . . . ?
C33 C5 C6 C34 -125.1(3) . . . . ?
C4 C5 C6 C34 62.5(4) . . . . ?
C33 C5 C6 C7 5.8(4) . . . . ?
C4 C5 C6 C7 -166.6(3) . . . . ?
C5 C6 C7 C70 81.0(4) . . . . ?
C34 C6 C7 C70 -144.6(3) . . . . ?
C5 C6 C7 C8 -96.2(3) . . . . ?
C34 C6 C7 C8 38.1(4) . . . . ?
C70 C7 C8 C9 -1.4(4) . . . . ?
C6 C7 C8 C9 175.9(3) . . . . ?
C7 C8 C9 C74 1.5(4) . . . . ?
C7 C8 C9 C10 179.7(3) . . . . ?
C8 C9 C10 C78 -104.7(3) . . . . ?
C74 C9 C10 C78 73.5(3) . . . . ?
C8 C9 C10 C11 22.2(4) . . . . ?
C74 C9 C10 C11 -159.6(3) . . . . ?
C78 C10 C11 C12 20.3(4) . . . . ?
C9 C10 C11 C12 -105.9(3) . . . . ?
C78 C10 C11 C92 -160.9(2) . . . . ?
C9 C10 C11 C92 72.9(3) . . . . ?
C92 C11 C12 C13 -1.6(4) . . . . ?
C10 C11 C12 C13 177.2(2) . . . . ?
C11 C12 C13 C96 0.9(4) . . . . ?
C11 C12 C13 C14 -174.2(2) . . . . ?
C96 C13 C14 C15 138.3(3) . . . . ?
C12 C13 C14 C15 -46.9(4) . . . . ?
C96 C13 C14 C54 -54.5(4) . . . . ?
C12 C13 C14 C54 120.4(3) . . . . ?
C13 C14 C15 C100 -27.6(5) . . . . ?
C54 C14 C15 C100 166.0(3) . . . . ?
C13 C14 C15 C50 154.3(3) . . . . ?
C54 C14 C15 C50 -12.1(5) . . . . ?
C50 C16 C17A C17B -80.2(18) . . . . ?
C22B C16 C17A C17B 65(2) . . . . ?
C22A C16 C17A C17B 105.6(18) . . . . ?
C50 C16 C17A C18 -126.0(6) . . . . ?
C22B C16 C17A C18 19.6(11) . . . . ?
C22A C16 C17A C18 59.7(8) . . . . ?
C17B C16 C17A C18 -45.8(17) . . . . ?
C50 C16 C17A C24 113.4(6) . . . . ?
C22B C16 C17A C24 -100.9(10) . . . . ?
C22A C16 C17A C24 -60.8(7) . . . . ?
C17B C16 C17A C24 -166.4(19) . . . . ?
C50 C16 C17A C23 -14.7(9) . . . . ?
C22B C16 C17A C23 131.0(9) . . . . ?
C22A C16 C17A C23 171.1(5) . . . . ?
C17B C16 C17A C23 65.5(18) . . . . ?
C24 C17A C17B C18 40(4) . . . . ?
C23 C17A C17B C18 135(2) . . . . ?
C16 C17A C17B C18 -114.2(14) . . . . ?
C18 C17A C17B C23 -135(2) . . . . ?
C24 C17A C17B C23 -95(3) . . . . ?
C16 C17A C17B C23 110.4(7) . . . . ?
C18 C17A C17B C16 114.2(14) . . . . ?
C24 C17A C17B C16 155(3) . . . . ?
C23 C17A C17B C16 -110.4(7) . . . . ?
C50 C16 C17B C17A 114.3(15) . . . . ?
C22B C16 C17B C17A -122.4(17) . . . . ?
C22A C16 C17B C17A -90.7(18) . . . . ?
C50 C16 C17B C18 -162(2) . . . . ?
C22B C16 C17B C18 -39(3) . . . . ?
C22A C16 C17B C18 -7(3) . . . . ?
C17A C16 C17B C18 84(3) . . . . ?
C50 C16 C17B C23 42(2) . . . . ?
C22B C16 C17B C23 165.5(16) . . . . ?
C22A C16 C17B C23 -162.8(10) . . . . ?
C17A C16 C17B C23 -72(2) . . . . ?
C23 C17B C18 C17A 86(4) . . . . ?
C16 C17B C18 C17A -59(2) . . . . ?
C24 C17A C18 C17B -160(2) . . . . ?
C23 C17A C18 C17B -41(2) . . . . ?
C16 C17A C18 C17B 76(2) . . . . ?
C76 C20 C21 C100 -115.9(6) . . . . ?
C98 C20 C21 C100 128.4(5) . . . . ?
C19 C20 C21 C100 9.8(7) . . . . ?
C76 C20 C21 C22A 57.5(6) . . . . ?
C98 C20 C21 C22A -58.3(6) . . . . ?
C19 C20 C21 C22A -176.8(5) . . . . ?
C76 C20 C21 C22B 93.6(9) . . . . ?
C98 C20 C21 C22B -22.2(9) . . . . ?
C19 C20 C21 C22B -140.7(9) . . . . ?
C50 C16 C22A C22B 92.3(10) . . . . ?
C17A C16 C22A C22B -93.2(9) . . . . ?
C17B C16 C22A C22B -61.5(15) . . . . ?
C50 C16 C22A O3A -170.3(5) . . . . ?
C22B C16 C22A O3A 97.3(11) . . . . ?
C17A C16 C22A O3A 4.1(9) . . . . ?
C17B C16 C22A O3A 35.8(15) . . . . ?
C50 C16 C22A C21 15.8(7) . . . . ?
C22B C16 C22A C21 -76.6(8) . . . . ?
C17A C16 C22A C21 -169.8(5) . . . . ?
C17B C16 C22A C21 -138.1(13) . . . . ?
C50 C16 C22A O3B 138.3(5) . . . . ?
C22B C16 C22A O3B 45.9(9) . . . . ?
C17A C16 C22A O3B -47.3(7) . . . . ?
C17B C16 C22A O3B -15.6(14) . . . . ?
C100 C21 C22A C22B -81.5(10) . . . . ?
C20 C21 C22A C22B 104.6(10) . . . . ?
C100 C21 C22A O3A 171.3(5) . . . . ?
C20 C21 C22A O3A -2.6(7) . . . . ?
C22B C21 C22A O3A -107.2(11) . . . . ?
C100 C21 C22A C16 -14.6(7) . . . . ?
C20 C21 C22A C16 171.6(5) . . . . ?
C22B C21 C22A C16 66.9(10) . . . . ?
C100 C21 C22A O3B -133.5(5) . . . . ?
C20 C21 C22A O3B 52.7(6) . . . . ?
C22B C21 C22A O3B -52.0(10) . . . . ?
O3A C22A C22B C16 -119.9(5) . . . . ?
C21 C22A C22B C16 120.6(4) . . . . ?
O3B C22A C22B C16 -122.4(8) . . . . ?
O3A C22A C22B O3B 2.5(10) . . . . ?
C16 C22A C22B O3B 122.4(8) . . . . ?
C21 C22A C22B O3B -117.0(7) . . . . ?
C16 C22A C22B O3A 119.9(5) . . . . ?
C21 C22A C22B O3A -119.5(5) . . . . ?
O3B C22A C22B O3A -2.5(10) . . . . ?
O3A C22A C22B C21 119.5(5) . . . . ?
C16 C22A C22B C21 -120.6(4) . . . . ?
O3B C22A C22B C21 117.0(7) . . . . ?
C50 C16 C22B C22A -106.2(9) . . . . ?
C17A C16 C22B C22A 105.2(8) . . . . ?
C17B C16 C22B C22A 130.6(12) . . . . ?
C50 C16 C22B O3B 169.5(11) . . . . ?
C22A C16 C22B O3B -84.3(17) . . . . ?
C17A C16 C22B O3B 20.9(17) . . . . ?
C17B C16 C22B O3B 46.3(18) . . . . ?
C50 C16 C22B O3A -143.1(5) . . . . ?
C22A C16 C22B O3A -36.9(7) . . . . ?
C17A C16 C22B O3A 68.3(8) . . . . ?
C17B C16 C22B O3A 93.7(11) . . . . ?
C50 C16 C22B C21 -54.5(12) . . . . ?
C22A C16 C22B C21 51.7(7) . . . . ?
C17A C16 C22B C21 156.9(6) . . . . ?
C17B C16 C22B C21 -177.7(12) . . . . ?
C100 C21 C22B C22A 111.7(8) . . . . ?
C20 C21 C22B C22A -93.6(10) . . . . ?
C100 C21 C22B C16 52.5(11) . . . . ?
C20 C21 C22B C16 -152.8(7) . . . . ?
C22A C21 C22B C16 -59.2(11) . . . . ?
C100 C21 C22B O3B -168.1(11) . . . . ?
C20 C21 C22B O3B -13.4(17) . . . . ?
C22A C21 C22B O3B 80.2(14) . . . . ?
C100 C21 C22B O3A 148.5(5) . . . . ?
C20 C21 C22B O3A -56.8(9) . . . . ?
C22A C21 C22B O3A 36.8(6) . . . . ?
C18 C17B C23 C17A -92(5) . . . . ?
C16 C17B C23 C17A 55.6(16) . . . . ?
C18 C17A C23 C17B 32.1(16) . . . . ?
C24 C17A C23 C17B 146.9(18) . . . . ?
C16 C17A C23 C17B -84.5(17) . . . . ?
C4 C3 C27 O4 -176.7(3) . . . . ?
C2 C3 C27 O4 -1.2(6) . . . . ?
C4 C3 C27 C28 3.9(6) . . . . ?
C2 C3 C27 C28 179.3(4) . . . . ?
O4 C27 C28 C33 178.8(3) . . . . ?
C3 C27 C28 C33 -1.7(6) . . . . ?
O4 C27 C28 C29 1.7(6) . . . . ?
C3 C27 C28 C29 -178.8(4) . . . . ?
C33 C28 C29 C32 119.7(4) . . . . ?
C27 C28 C29 C32 -63.3(5) . . . . ?
C33 C28 C29 C31 -116.6(4) . . . . ?
C27 C28 C29 C31 60.4(5) . . . . ?
C33 C28 C29 C30 0.5(6) . . . . ?
C27 C28 C29 C30 177.5(4) . . . . ?
C4 C5 C33 C28 2.0(5) . . . . ?
C6 C5 C33 C28 -170.3(3) . . . . ?
C27 C28 C33 C5 -1.3(6) . . . . ?
C29 C28 C33 C5 175.8(4) . . . . ?
C5 C6 C34 C41 -165.7(3) . . . . ?
C7 C6 C34 C41 63.7(4) . . . . ?
C5 C6 C34 C35 15.5(4) . . . . ?
C7 C6 C34 C35 -115.0(3) . . . . ?
C41 C34 C35 C36 -0.7(4) . . . . ?
C6 C34 C35 C36 178.0(2) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C34 C35 C36 C44 -177.6(2) . . . . ?
C35 C36 C37 C40 1.2(4) . . . . ?
C44 C36 C37 C40 178.8(2) . . . . ?
C35 C36 C37 O5 176.4(2) . . . . ?
C44 C36 C37 O5 -6.0(4) . . . . ?
C36 C37 C40 C41 -1.5(4) . . . . ?
O5 C37 C40 C41 -176.6(2) . . . . ?
C37 C40 C41 C34 0.6(4) . . . . ?
C37 C40 C41 O7 -176.9(2) . . . . ?
C35 C34 C41 C40 0.4(4) . . . . ?
C6 C34 C41 C40 -178.4(3) . . . . ?
C35 C34 C41 O7 177.9(2) . . . . ?
C6 C34 C41 O7 -0.9(4) . . . . ?
C37 C36 C44 C56 165.5(2) . . . . ?
C35 C36 C44 C56 -17.0(4) . . . . ?
C37 C36 C44 C45 -66.9(3) . . . . ?
C35 C36 C44 C45 110.6(3) . . . . ?
C56 C44 C45 C55 102.6(3) . . . . ?
C36 C44 C45 C55 -26.7(4) . . . . ?
C56 C44 C45 C46 -76.1(3) . . . . ?
C36 C44 C45 C46 154.6(3) . . . . ?
C55 C45 C46 C48 -1.9(5) . . . . ?
C44 C45 C46 C48 176.9(3) . . . . ?
C55 C45 C46 O9 -177.7(3) . . . . ?
C44 C45 C46 O9 1.1(5) . . . . ?
C45 C46 C48 C51 2.4(6) . . . . ?
O9 C46 C48 C51 178.2(3) . . . . ?
C22B C16 C50 C15 34.9(9) . . . . ?
C22A C16 C50 C15 -5.2(7) . . . . ?
C17A C16 C50 C15 -179.4(5) . . . . ?
C17B C16 C50 C15 150.7(12) . . . . ?
C14 C15 C50 C16 171.5(4) . . . . ?
C100 C15 C50 C16 -6.6(6) . . . . ?
C46 C48 C51 C54 -0.8(6) . . . . ?
C46 C48 C51 O10 -172.8(4) . . . . ?
C48 C51 C54 C55 -1.3(5) . . . . ?
O10 C51 C54 C55 171.0(3) . . . . ?
C48 C51 C54 C14 -179.9(3) . . . . ?
O10 C51 C54 C14 -7.5(5) . . . . ?
C15 C14 C54 C51 -56.1(5) . . . . ?
C13 C14 C54 C51 136.6(3) . . . . ?
C15 C14 C54 C55 125.4(3) . . . . ?
C13 C14 C54 C55 -41.9(4) . . . . ?
C46 C45 C55 C54 -0.4(4) . . . . ?
C44 C45 C55 C54 -179.1(3) . . . . ?
C51 C54 C55 C45 1.9(5) . . . . ?
C14 C54 C55 C45 -179.5(3) . . . . ?
C45 C44 C56 C61 -53.8(4) . . . . ?
C36 C44 C56 C61 73.4(4) . . . . ?
C45 C44 C56 C57 127.8(3) . . . . ?
C36 C44 C56 C57 -105.1(3) . . . . ?
C61 C56 C57 C58 1.8(5) . . . . ?
C44 C56 C57 C58 -179.8(3) . . . . ?
C56 C57 C58 C59 -3.1(5) . . . . ?
C56 C57 C58 C66 178.3(3) . . . . ?
C57 C58 C59 O12 -177.1(4) . . . . ?
C66 C58 C59 O12 1.4(6) . . . . ?
C57 C58 C59 C60 1.8(6) . . . . ?
C66 C58 C59 C60 -179.7(4) . . . . ?
O12 C59 C60 C61 179.7(4) . . . . ?
C58 C59 C60 C61 0.9(6) . . . . ?
O12 C59 C60 C62 -0.3(6) . . . . ?
C58 C59 C60 C62 -179.1(4) . . . . ?
C59 C60 C61 C56 -2.4(5) . . . . ?
C62 C60 C61 C56 177.6(3) . . . . ?
C57 C56 C61 C60 1.1(5) . . . . ?
C44 C56 C61 C60 -177.4(3) . . . . ?
C61 C60 C62 C64 119.9(4) . . . . ?
C59 C60 C62 C64 -60.1(5) . . . . ?
C61 C60 C62 C63 -1.0(5) . . . . ?
C59 C60 C62 C63 179.0(4) . . . . ?
C61 C60 C62 C65 -118.0(4) . . . . ?
C59 C60 C62 C65 62.0(5) . . . . ?
C59 C58 C66 C68 176.1(4) . . . . ?
C57 C58 C66 C68 -5.4(6) . . . . ?
C59 C58 C66 C69 -63.0(6) . . . . ?
C57 C58 C66 C69 115.5(5) . . . . ?
C59 C58 C66 C67 56.7(5) . . . . ?
C57 C58 C66 C67 -124.8(4) . . . . ?
C8 C7 C70 C73 -0.3(5) . . . . ?
C6 C7 C70 C73 -177.6(3) . . . . ?
C8 C7 C70 O13 -176.8(3) . . . . ?
C6 C7 C70 O13 5.8(4) . . . . ?
C7 C70 C73 C74 1.7(5) . . . . ?
O13 C70 C73 C74 178.2(3) . . . . ?
C70 C73 C74 C9 -1.6(5) . . . . ?
C70 C73 C74 O15 -177.2(3) . . . . ?
C8 C9 C74 C73 0.1(5) . . . . ?
C10 C9 C74 C73 -178.2(3) . . . . ?
C8 C9 C74 O15 175.7(3) . . . . ?
C10 C9 C74 O15 -2.6(4) . . . . ?
C11 C10 C78 C79 105.7(3) . . . . ?
C9 C10 C78 C79 -127.8(3) . . . . ?
C11 C10 C78 C87 -73.9(3) . . . . ?
C9 C10 C78 C87 52.6(3) . . . . ?
C87 C78 C79 C80 3.9(5) . . . . ?
C10 C78 C79 C80 -175.7(3) . . . . ?
C78 C79 C80 C81 3.0(5) . . . . ?
C78 C79 C80 C88 -177.7(3) . . . . ?
C79 C80 C81 O16 173.3(3) . . . . ?
C88 C80 C81 O16 -6.0(5) . . . . ?
C79 C80 C81 C82 -7.7(5) . . . . ?
C88 C80 C81 C82 173.1(3) . . . . ?
O16 C81 C82 C87 -175.9(3) . . . . ?
C80 C81 C82 C87 5.1(5) . . . . ?
O16 C81 C82 C83 -1.0(6) . . . . ?
C80 C81 C82 C83 180.0(4) . . . . ?
C87 C82 C83 C84 -135.8(4) . . . . ?
C81 C82 C83 C84 49.4(6) . . . . ?
C87 C82 C83 C85 -14.5(5) . . . . ?
C81 C82 C83 C85 170.7(4) . . . . ?
C87 C82 C83 C86 99.9(4) . . . . ?
C81 C82 C83 C86 -74.9(5) . . . . ?
C79 C78 C87 C82 -6.7(5) . . . . ?
C10 C78 C87 C82 172.8(3) . . . . ?
C81 C82 C87 C78 2.3(5) . . . . ?
C83 C82 C87 C78 -172.8(3) . . . . ?
C79 C80 C88 C91 -116.7(4) . . . . ?
C81 C80 C88 C91 62.5(5) . . . . ?
C79 C80 C88 C89 121.5(4) . . . . ?
C81 C80 C88 C89 -59.3(5) . . . . ?
C79 C80 C88 C90 2.8(5) . . . . ?
C81 C80 C88 C90 -178.0(4) . . . . ?
C12 C11 C92 C95 0.7(4) . . . . ?
C10 C11 C92 C95 -178.1(3) . . . . ?
C12 C11 C92 O17 178.6(2) . . . . ?
C10 C11 C92 O17 -0.3(4) . . . . ?
O17 C92 C95 C96 -176.9(2) . . . . ?
C11 C92 C95 C96 0.8(4) . . . . ?
C92 C95 C96 C13 -1.6(4) . . . . ?
C92 C95 C96 O19 175.0(3) . . . . ?
C12 C13 C96 C95 0.7(4) . . . . ?
C14 C13 C96 C95 175.6(3) . . . . ?
C12 C13 C96 O19 -175.8(3) . . . . ?
C14 C13 C96 O19 -0.9(4) . . . . ?
C20 C21 C100 C15 176.2(4) . . . . ?
C22A C21 C100 C15 2.8(6) . . . . ?
C22B C21 C100 C15 -30.2(8) . . . . ?
C14 C15 C100 C21 -170.3(4) . . . . ?
C50 C15 C100 C21 7.8(5) . . . . ?
C22B C22A O3A O3B -2.7(10) . . . . ?
C16 C22A O3A O3B -80.2(7) . . . . ?
C21 C22A O3A O3B 93.7(6) . . . . ?
C16 C22A O3A C22B -77.5(11) . . . . ?
C21 C22A O3A C22B 96.4(10) . . . . ?
O3B C22A O3A C22B 2.7(10) . . . . ?
C16 C22B O3A C22A 56.6(10) . . . . ?
O3B C22B O3A C22A -176.8(12) . . . . ?
C21 C22B O3A C22A -49.7(6) . . . . ?
C22A C22B O3A O3B 176.8(12) . . . . ?
C16 C22B O3A O3B -126.6(8) . . . . ?
C21 C22B O3A O3B 127.1(9) . . . . ?
C22A O3A O3B C22B 1.6(6) . . . . ?
C22B O3A O3B C22A -1.6(6) . . . . ?
C22A C22B O3B O3A -2.2(8) . . . . ?
C16 C22B O3B O3A 70.5(14) . . . . ?
C21 C22B O3B O3A -62.0(11) . . . . ?
C16 C22B O3B C22A 72.7(17) . . . . ?
O3A C22B O3B C22A 2.2(8) . . . . ?
C21 C22B O3B C22A -59.7(9) . . . . ?
C22B C22A O3B O3A 176.9(12) . . . . ?
C16 C22A O3B O3A 121.7(5) . . . . ?
C21 C22A O3B O3A -111.1(5) . . . . ?
O3A C22A O3B C22B -176.9(12) . . . . ?
C16 C22A O3B C22B -55.2(11) . . . . ?
C21 C22A O3B C22B 72.0(10) . . . . ?
O6 C38 O5 C37 -3.8(5) . . . . ?
C39 C38 O5 C37 178.2(3) . . . . ?
C40 C37 O5 C38 -62.3(4) . . . . ?
C36 C37 O5 C38 122.3(3) . . . . ?
O8 C42 O7 C41 7.6(6) . . . . ?
C43 C42 O7 C41 -172.3(3) . . . . ?
C40 C41 O7 C42 -94.6(3) . . . . ?
C34 C41 O7 C42 87.7(3) . . . . ?
O1 C47 O9 C46 -1.5(6) . . . . ?
C49 C47 O9 C46 179.9(4) . . . . ?
C48 C46 O9 C47 76.5(5) . . . . ?
C45 C46 O9 C47 -107.6(4) . . . . ?
O11 C52 O10 C51 8.9(8) . . . . ?
C53 C52 O10 C51 -171.9(4) . . . . ?
C54 C51 O10 C52 122.6(4) . . . . ?
C48 C51 O10 C52 -65.1(6) . . . . ?
O14 C71 O13 C70 -7.2(6) . . . . ?
C72 C71 O13 C70 170.4(4) . . . . ?
C7 C70 O13 C71 -114.8(4) . . . . ?
C73 C70 O13 C71 68.5(5) . . . . ?
O2 C75 O15 C74 -4.0(10) . . . . ?
C77 C75 O15 C74 -177.7(4) . . . . ?
C73 C74 O15 C75 -80.4(6) . . . . ?
C9 C74 O15 C75 103.8(5) . . . . ?
O18 C93 O17 C92 7.1(4) . . . . ?
C94 C93 O17 C92 -173.8(3) . . . . ?
C95 C92 O17 C93 -63.4(4) . . . . ?
C11 C92 O17 C93 118.7(3) . . . . ?
O20 C97 O19 C96 2.7(8) . . . . ?
C99 C97 O19 C96 -179.2(4) . . . . ?
C95 C96 O19 C97 109.1(4) . . . . ?
C13 C96 O19 C97 -74.2(4) . . . . ?
Cl3 C01 Cl1A O01 9.0(6) . . . . ?
Cl2 C01 Cl1A O01 139.4(5) . . . . ?

_refine_diff_density_max         2.125
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.151

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1934747'
loop_
_audit_author_name
_audit_author_address
'Yoshitaka Matsushita'
;National Institute for Materials Science
Japan
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            rccc-2[Ox2]
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108.36 H122.64 Cl2.26 O20'
_chemical_formula_weight         1825.32

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/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.532(3)
_cell_length_b                   19.643(3)
_cell_length_c                   25.299(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.699(4)
_cell_angle_gamma                90
_cell_volume                     10700(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9809
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      24.58

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             3885
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    0.131
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6066
_exptl_absorpt_correction_T_max  0.7332
_exptl_absorpt_process_details   
;
CrystalClear (Rigaku, 1997--2002)
;
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            55129
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.312
_diffrn_reflns_theta_max         24.811
_diffrn_reflns_theta_full        24.811
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             17844
_reflns_number_gt                14732
_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       'CrystalClear (Rigaku, 1997--2002)'
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17844
_refine_ls_number_parameters     1285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1886
_refine_ls_R_factor_gt           0.1723
_refine_ls_wR_factor_ref         0.5261
_refine_ls_wR_factor_gt          0.5178
_refine_ls_goodness_of_fit_ref   2.407
_refine_ls_restrained_S_all      2.407
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.005

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
C00A C 0.4106(13) 0.1213(14) 0.5106(10) 0.049(6) Uani 0.396(10) 1 d . . P A 1
H00A H 0.396710 0.156992 0.535991 0.059 Uiso 0.396(10) 1 calc R U P A 1
Cl1A Cl 0.4338(4) 0.1627(4) 0.4501(2) 0.048(2) Uani 0.396(10) 1 d . . P A 1
Cl2A Cl 0.3479(4) 0.0693(6) 0.4956(4) 0.109(5) Uani 0.396(10) 1 d . . P A 1
Cl3A Cl 0.4731(6) 0.0800(6) 0.5376(3) 0.098(4) Uani 0.396(10) 1 d . . P A 1
C00B C 0.4443(16) 0.1331(17) 0.5143(13) 0.052(8) Uiso 0.351(10) 1 d . . P B 2
H00B H 0.434511 0.171821 0.538530 0.063 Uiso 0.351(10) 1 calc R U P B 2
Cl1B Cl 0.3998(6) 0.1403(5) 0.4586(3) 0.062(3) Uani 0.351(10) 1 d . . P B 2
Cl2B Cl 0.5254(4) 0.1334(5) 0.5015(6) 0.102(5) Uani 0.351(10) 1 d . . P B 2
Cl3B Cl 0.4289(5) 0.0529(4) 0.5485(4) 0.069(3) Uani 0.351(10) 1 d . . P B 2
C01 C 0.7513(15) -0.0377(14) 0.4991(12) 0.075(9) Uani 0.421(18) 1 d . . P . .
H01A H 0.714178 -0.032903 0.476619 0.113 Uiso 0.421(18) 1 calc R U P . .
H01B H 0.756547 -0.085561 0.509146 0.113 Uiso 0.421(18) 1 calc R U P . .
H01C H 0.787830 -0.022356 0.479735 0.113 Uiso 0.421(18) 1 calc R U P . .
C02 C 0.7440(15) 0.0053(16) 0.5486(10) 0.076(9) Uani 0.421(18) 1 d . . P . .
H02A H 0.707991 -0.011722 0.568700 0.091 Uiso 0.421(18) 1 calc R U P . .
H02B H 0.781480 -0.000108 0.571238 0.091 Uiso 0.421(18) 1 calc R U P . .
C03 C 0.7345(13) 0.0805(14) 0.5369(12) 0.070(8) Uani 0.421(18) 1 d . . P . .
H03 H 0.765546 0.113017 0.545835 0.084 Uiso 0.421(18) 1 calc R U P . .
C04 C 0.6758(10) 0.1016(16) 0.5114(7) 0.059(8) Uani 0.421(18) 1 d . . P . .
H04 H 0.644044 0.069496 0.503265 0.070 Uiso 0.421(18) 1 calc R U P . .
C05 C 0.6687(10) 0.1695(15) 0.4999(8) 0.057(7) Uani 0.421(18) 1 d . . P . .
H05A H 0.705613 0.182491 0.479255 0.068 Uiso 0.421(18) 1 calc R U P . .
H05B H 0.672443 0.193767 0.534115 0.068 Uiso 0.421(18) 1 calc R U P . .
C06 C 0.6046(18) 0.206(2) 0.4669(8) 0.14(2) Uani 0.421(18) 1 d . . P . .
H06A H 0.604705 0.255014 0.472387 0.213 Uiso 0.421(18) 1 calc R U P . .
H06B H 0.566223 0.186267 0.480908 0.213 Uiso 0.421(18) 1 calc R U P . .
H06C H 0.607125 0.195778 0.429034 0.213 Uiso 0.421(18) 1 calc R U P . .
C07 C 0.1012(9) 0.2137(11) 0.5854(8) 0.089(6) Uiso 0.72(3) 1 d . . P . .
C08 C 0.1051(13) 0.1568(16) 0.5418(12) 0.129(10) Uiso 0.72(3) 1 d . . P . .
C09 C 0.079(2) 0.125(3) 0.479(2) 0.22(2) Uiso 0.72(3) 1 d . . P . .
C010 C 0.0084(17) 0.106(2) 0.4840(15) 0.161(13) Uiso 0.72(3) 1 d . . P . .
C011 C -0.0774(19) 0.095(2) 0.4903(18) 0.187(16) Uiso 0.72(3) 1 d . . P . .
C012 C -0.0821(14) 0.0507(16) 0.4271(12) 0.134(10) Uiso 0.72(3) 1 d . . P . .
O1 O 0.4564(2) 0.4389(3) 0.1855(2) 0.0345(12) Uani 1 1 d . . . . .
H1O H 0.491(5) 0.458(5) 0.175(4) 0.052 Uiso 1 1 d . U . . .
O2 O 0.7168(2) 0.7707(3) 0.3423(2) 0.0309(11) Uani 1 1 d . . . . .
O3 O 0.5217(2) 0.6568(2) 0.37299(19) 0.0259(11) Uani 1 1 d . . . . .
O4 O 0.5329(3) 0.7212(4) 0.4458(2) 0.0547(18) Uani 1 1 d . . . . .
O5 O 0.7686(2) 0.6579(3) 0.45860(19) 0.0301(11) Uani 1 1 d . . . . .
O6 O 0.7209(3) 0.5972(3) 0.5221(2) 0.0415(14) Uani 1 1 d . . . . .
O7 O 0.8973(2) 0.4590(2) 0.49028(18) 0.0248(10) Uani 1 1 d . . . . .
O8 O 0.9501(2) 0.5372(3) 0.5387(2) 0.0340(12) Uani 1 1 d . . . . .
O9 O 0.9782(2) 0.3126(3) 0.39901(19) 0.0268(11) Uani 1 1 d . . . . .
O10 O 0.9755(3) 0.2863(4) 0.4850(2) 0.0481(16) Uani 1 1 d . . . . .
O11 O 0.7806(2) 0.1962(3) 0.3983(2) 0.0332(12) Uani 1 1 d . . . . .
O12 O 0.8303(3) 0.1416(3) 0.3342(3) 0.0522(16) Uani 1 1 d . . . . .
O13 O 1.0299(3) 0.4510(3) 0.1816(2) 0.0430(14) Uani 1 1 d . . . . .
H13O H 1.072(5) 0.437(5) 0.191(4) 0.04(2) Uiso 1 1 d . . . . .
O14 O 0.8952(2) 0.7231(3) 0.1650(2) 0.0402(14) Uani 1 1 d . . . . .
O15 O 0.6029(2) 0.5382(3) 0.48293(17) 0.0268(11) Uani 1 1 d . . . . .
O16 O 0.5519(2) 0.4777(3) 0.5439(2) 0.0374(13) Uani 1 1 d . . . . .
O17 O 0.7310(2) 0.3342(2) 0.48626(18) 0.0269(11) Uani 1 1 d . . . . .
O18 O 0.7807(2) 0.4092(3) 0.5417(2) 0.0414(14) Uani 1 1 d . . . . .
O19 O 0.6082(2) 0.1944(3) 0.2054(2) 0.0366(13) Uani 1 1 d . . . . .
C1 C 0.6922(3) 0.7059(4) 0.1701(3) 0.0355(18) Uani 1 1 d . . . . .
H1A H 0.685222 0.660680 0.185318 0.053 Uiso 1 1 calc R U . . .
H1B H 0.668698 0.710134 0.136885 0.053 Uiso 1 1 calc R U . . .
H1C H 0.678313 0.740816 0.195010 0.053 Uiso 1 1 calc R U . . .
C2 C 0.7616(3) 0.7154(4) 0.1595(3) 0.0289(16) Uani 1 1 d . . . . .
C3 C 0.8019(3) 0.7024(4) 0.2094(3) 0.0266(15) Uani 1 1 d . . . . .
C4 C 0.7755(3) 0.6853(4) 0.2562(3) 0.0249(15) Uani 1 1 d . . . . .
H4 H 0.731527 0.685433 0.258477 0.030 Uiso 1 1 calc R U . . .
C5 C 0.8117(3) 0.6667(4) 0.3028(3) 0.0241(14) Uani 1 1 d . . . . .
C6 C 0.7822(3) 0.6429(3) 0.3470(3) 0.0231(14) Uani 1 1 d . . . . .
C7 C 0.7145(3) 0.6494(3) 0.3529(2) 0.0229(14) Uani 1 1 d . . . . .
C8 C 0.6791(3) 0.5901(4) 0.3618(2) 0.0237(14) Uani 1 1 d . . . . .
H8 H 0.700051 0.547580 0.363350 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6151(3) 0.5908(4) 0.3684(2) 0.0226(14) Uani 1 1 d . . . . .
C10 C 0.5769(3) 0.5268(4) 0.3764(3) 0.0237(14) Uani 1 1 d . . . . .
H10 H 0.542101 0.539584 0.400336 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6145(3) 0.4724(4) 0.4053(3) 0.0240(14) Uani 1 1 d . . . . .
C12 C 0.6422(3) 0.4169(4) 0.3804(3) 0.0233(14) Uani 1 1 d . . . . .
H12 H 0.633680 0.409379 0.343948 0.028 Uiso 1 1 calc R U . . .
C13 C 0.6822(3) 0.3714(4) 0.4075(3) 0.0228(14) Uani 1 1 d . . . . .
C14 C 0.7165(3) 0.3197(3) 0.3756(3) 0.0248(14) Uani 1 1 d . . . . .
C15 C 0.6883(3) 0.2844(3) 0.3352(3) 0.0240(14) Uani 1 1 d . . . . .
C16 C 0.6228(3) 0.2742(4) 0.3310(3) 0.0235(14) Uani 1 1 d . . . . .
H16 H 0.597522 0.291955 0.358270 0.028 Uiso 1 1 calc R U . . .
C17 C 0.5942(3) 0.2409(4) 0.2905(3) 0.0257(15) Uani 1 1 d . . . . .
C18 C 0.5242(3) 0.2264(4) 0.2891(3) 0.0269(15) Uani 1 1 d . . . . .
C19 C 0.4936(3) 0.2520(5) 0.3399(3) 0.0373(19) Uani 1 1 d . . . . .
H19A H 0.515957 0.233583 0.370731 0.056 Uiso 1 1 calc R U . . .
H19B H 0.450241 0.236955 0.340607 0.056 Uiso 1 1 calc R U . . .
H19C H 0.495156 0.301868 0.340903 0.056 Uiso 1 1 calc R U . . .
C20 C 0.8103(3) 0.2245(4) 0.2122(3) 0.0373(18) Uani 1 1 d . . . . .
H20A H 0.833349 0.227196 0.179048 0.056 Uiso 1 1 calc R U . . .
H20B H 0.826322 0.186573 0.233479 0.056 Uiso 1 1 calc R U . . .
H20C H 0.815498 0.267150 0.231855 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7407(3) 0.2129(4) 0.1997(3) 0.0288(15) Uani 1 1 d . . . . .
C22 C 0.7218(3) 0.2618(5) 0.1537(3) 0.0363(18) Uani 1 1 d . . . . .
H22A H 0.749106 0.254182 0.123532 0.054 Uiso 1 1 calc R U . . .
H22B H 0.725824 0.309131 0.165581 0.054 Uiso 1 1 calc R U . . .
H22C H 0.678686 0.252918 0.143022 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7328(4) 0.1381(4) 0.1832(3) 0.0350(17) Uani 1 1 d . . . . .
H23A H 0.688706 0.128792 0.176172 0.052 Uiso 1 1 calc R U . . .
H23B H 0.747886 0.108443 0.211647 0.052 Uiso 1 1 calc R U . . .
H23C H 0.756572 0.129519 0.151083 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7013(3) 0.2295(4) 0.2481(3) 0.0266(15) Uani 1 1 d . . . . .
C25 C 0.7254(3) 0.2567(4) 0.2924(3) 0.0248(14) Uani 1 1 d . . . . .
H25 H 0.769325 0.257985 0.296126 0.030 Uiso 1 1 calc R U . . .
C26 C 0.5465(3) 0.5021(3) 0.3241(3) 0.0253(15) Uani 1 1 d . . . . .
C27 C 0.4831(3) 0.4898(3) 0.3223(3) 0.0240(14) Uani 1 1 d . . . . .
H27 H 0.459858 0.495075 0.353678 0.029 Uiso 1 1 calc R U . . .
C28 C 0.4523(3) 0.4701(4) 0.2762(3) 0.0284(15) Uani 1 1 d . . . . .
C29 C 0.4885(3) 0.4594(4) 0.2304(3) 0.0276(15) Uani 1 1 d . . . . .
C30 C 0.5532(3) 0.4713(4) 0.2311(3) 0.0266(15) Uani 1 1 d . . . . .
C31 C 0.5798(3) 0.4934(4) 0.2783(3) 0.0248(14) Uani 1 1 d . . . . .
H31 H 0.623085 0.502951 0.279131 0.030 Uiso 1 1 calc R U . . .
C32 C 0.5931(3) 0.4608(4) 0.1807(3) 0.0304(16) Uani 1 1 d . . . . .
C33 C 0.5721(4) 0.5107(4) 0.1366(3) 0.0383(18) Uani 1 1 d . . . . .
H33A H 0.580878 0.557549 0.147689 0.057 Uiso 1 1 calc R U . . .
H33B H 0.527392 0.505477 0.129964 0.057 Uiso 1 1 calc R U . . .
H33C H 0.594704 0.500683 0.104090 0.057 Uiso 1 1 calc R U . . .
C34 C 0.5879(4) 0.3855(4) 0.1622(3) 0.0384(18) Uani 1 1 d . . . . .
H34A H 0.611802 0.379241 0.129880 0.058 Uiso 1 1 calc R U . . .
H34B H 0.544192 0.374297 0.155179 0.058 Uiso 1 1 calc R U . . .
H34C H 0.604342 0.355469 0.189972 0.058 Uiso 1 1 calc R U . . .
C35 C 0.6618(4) 0.4742(5) 0.1917(3) 0.045(2) Uani 1 1 d . . . . .
H35A H 0.685074 0.469474 0.158839 0.067 Uiso 1 1 calc R U . . .
H35B H 0.677443 0.441274 0.217749 0.067 Uiso 1 1 calc R U . . .
H35C H 0.667111 0.520441 0.205574 0.067 Uiso 1 1 calc R U . . .
C36 C 0.3806(3) 0.4593(4) 0.2754(3) 0.0287(16) Uani 1 1 d . . . . .
C37 C 0.3642(4) 0.3845(4) 0.2605(4) 0.0398(19) Uani 1 1 d . . . . .
H37A H 0.379387 0.353831 0.288274 0.060 Uiso 1 1 calc R U . . .
H37B H 0.383797 0.372777 0.226913 0.060 Uiso 1 1 calc R U . . .
H37C H 0.319025 0.379891 0.256775 0.060 Uiso 1 1 calc R U . . .
C38 C 0.3525(3) 0.4731(5) 0.3285(3) 0.0374(18) Uani 1 1 d . . . . .
H38A H 0.307096 0.473051 0.325131 0.056 Uiso 1 1 calc R U . . .
H38B H 0.366537 0.517552 0.341514 0.056 Uiso 1 1 calc R U . . .
H38C H 0.365498 0.437577 0.353532 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3500(3) 0.5079(4) 0.2350(3) 0.0332(17) Uani 1 1 d . . . . .
H39A H 0.304760 0.504597 0.237534 0.050 Uiso 1 1 calc R U . . .
H39B H 0.362736 0.495186 0.199231 0.050 Uiso 1 1 calc R U . . .
H39C H 0.363161 0.554690 0.242440 0.050 Uiso 1 1 calc R U . . .
C40 C 0.6824(3) 0.7103(4) 0.3519(2) 0.0241(14) Uani 1 1 d . . . . .
C41 C 0.7103(4) 0.8241(4) 0.3749(3) 0.0373(18) Uani 1 1 d . . . . .
C42 C 0.7512(4) 0.8820(4) 0.3594(3) 0.044(2) Uani 1 1 d . . . . .
H42A H 0.761278 0.909492 0.390676 0.065 Uiso 1 1 calc R U . . .
H42B H 0.729676 0.910247 0.333096 0.065 Uiso 1 1 calc R U . . .
H42C H 0.789653 0.864103 0.344320 0.065 Uiso 1 1 calc R U . . .
O20 O 0.6770(3) 0.8249(4) 0.4122(3) 0.0640(19) Uani 1 1 d . . . . .
C44 C 0.6184(3) 0.7141(4) 0.3574(3) 0.0260(15) Uani 1 1 d . . . . .
H44 H 0.597388 0.756492 0.354595 0.031 Uiso 1 1 calc R U . . .
C45 C 0.5860(3) 0.6545(4) 0.3672(3) 0.0254(15) Uani 1 1 d . . . . .
C46 C 0.4992(3) 0.6911(4) 0.4153(3) 0.0333(17) Uani 1 1 d . . . . .
C47 C 0.4308(3) 0.6834(4) 0.4185(3) 0.0362(18) Uani 1 1 d . . . . .
H47A H 0.420730 0.636995 0.429650 0.054 Uiso 1 1 calc R U . . .
H47B H 0.411968 0.692347 0.383748 0.054 Uiso 1 1 calc R U . . .
H47C H 0.414521 0.715943 0.444280 0.054 Uiso 1 1 calc R U . . .
C48 C 0.8168(3) 0.6002(4) 0.3869(3) 0.0244(14) Uani 1 1 d . . . . .
C49 C 0.8059(3) 0.6046(4) 0.4417(3) 0.0236(14) Uani 1 1 d . . . . .
C50 C 0.7260(3) 0.6490(4) 0.4975(3) 0.0339(18) Uani 1 1 d . . . . .
C51 C 0.6875(4) 0.7125(5) 0.5031(3) 0.043(2) Uani 1 1 d . . . . .
H51A H 0.659223 0.716734 0.472657 0.064 Uiso 1 1 calc R U . . .
H51B H 0.714947 0.752333 0.504676 0.064 Uiso 1 1 calc R U . . .
H51C H 0.663411 0.709888 0.535633 0.064 Uiso 1 1 calc R U . . .
C52 C 0.8347(3) 0.5594(3) 0.4768(2) 0.0225(14) Uani 1 1 d . . . . .
H52 H 0.828308 0.562978 0.513763 0.027 Uiso 1 1 calc R U . . .
C53 C 0.8725(3) 0.5098(4) 0.4568(3) 0.0242(15) Uani 1 1 d . . . . .
C54 C 0.9347(3) 0.4791(4) 0.5321(3) 0.0243(14) Uani 1 1 d . . . . .
C55 C 0.9526(4) 0.4190(4) 0.5649(3) 0.0353(17) Uani 1 1 d . . . . .
H55A H 0.980082 0.433696 0.593884 0.053 Uiso 1 1 calc R U . . .
H55B H 0.974337 0.385779 0.542900 0.053 Uiso 1 1 calc R U . . .
H55C H 0.915236 0.398037 0.579448 0.053 Uiso 1 1 calc R U . . .
C56 C 0.8843(3) 0.5017(4) 0.4034(3) 0.0236(14) Uani 1 1 d . . . . .
C57 C 0.9220(3) 0.4421(3) 0.3848(3) 0.0219(14) Uani 1 1 d . . . . .
H57 H 0.957654 0.437227 0.410209 0.026 Uiso 1 1 calc R U . . .
C58 C 0.8839(3) 0.3762(3) 0.3887(2) 0.0220(14) Uani 1 1 d . . . . .
C59 C 0.9137(3) 0.3136(4) 0.3961(3) 0.0237(14) Uani 1 1 d . . . . .
C60 C 1.0055(3) 0.2988(4) 0.4470(3) 0.0284(16) Uani 1 1 d . . . . .
C61 C 1.0745(3) 0.3035(4) 0.4440(3) 0.0356(17) Uani 1 1 d . . . . .
H61A H 1.091140 0.322177 0.477243 0.053 Uiso 1 1 calc R U . . .
H61B H 1.085878 0.333474 0.414704 0.053 Uiso 1 1 calc R U . . .
H61C H 1.091932 0.258093 0.438200 0.053 Uiso 1 1 calc R U . . .
C62 C 0.8803(3) 0.2529(4) 0.3978(3) 0.0281(15) Uani 1 1 d . . . . .
H62 H 0.901139 0.210672 0.402429 0.034 Uiso 1 1 calc R U . . .
C63 C 0.8169(3) 0.2550(4) 0.3925(3) 0.0265(15) Uani 1 1 d . . . . .
C64 C 0.7903(4) 0.1431(4) 0.3648(4) 0.042(2) Uani 1 1 d . . . . .
C65 C 0.7440(6) 0.0873(5) 0.3735(5) 0.070(3) Uani 1 1 d . . . . .
H65A H 0.736535 0.082318 0.411425 0.104 Uiso 1 1 calc R U . . .
H65B H 0.760279 0.044460 0.359431 0.104 Uiso 1 1 calc R U . . .
H65C H 0.704919 0.098627 0.355266 0.104 Uiso 1 1 calc R U . . .
C66 C 0.7850(3) 0.3159(3) 0.3843(2) 0.0228(14) Uani 1 1 d . . . . .
C67 C 0.8199(3) 0.3764(4) 0.3839(3) 0.0228(14) Uani 1 1 d . . . . .
H67 H 0.798873 0.418667 0.380200 0.027 Uiso 1 1 calc R U . . .
C68 C 0.9500(3) 0.4475(3) 0.3297(3) 0.0244(14) Uani 1 1 d . . . . .
C69 C 0.9133(3) 0.4446(4) 0.2834(3) 0.0245(14) Uani 1 1 d . . . . .
H69 H 0.869552 0.440806 0.286636 0.029 Uiso 1 1 calc R U . . .
C70 C 0.9384(3) 0.4470(4) 0.2336(3) 0.0268(15) Uani 1 1 d . . . . .
C71 C 0.8965(3) 0.4450(4) 0.1834(3) 0.0338(18) Uani 1 1 d . . . . .
C72 C 0.8272(3) 0.4428(5) 0.1978(3) 0.0387(19) Uani 1 1 d . . . . .
H72A H 0.801770 0.447065 0.165533 0.058 Uiso 1 1 calc R U . . .
H72B H 0.817777 0.480403 0.221786 0.058 Uiso 1 1 calc R U . . .
H72C H 0.817911 0.399388 0.215120 0.058 Uiso 1 1 calc R U . . .
C73 C 0.9060(4) 0.5088(5) 0.1489(3) 0.045(2) Uani 1 1 d . . . . .
H73A H 0.877182 0.507595 0.118664 0.067 Uiso 1 1 calc R U . . .
H73B H 0.948826 0.509786 0.136174 0.067 Uiso 1 1 calc R U . . .
H73C H 0.898148 0.549706 0.170008 0.067 Uiso 1 1 calc R U . . .
C74 C 0.9100(4) 0.3802(5) 0.1513(3) 0.047(2) Uani 1 1 d . . . . .
H74A H 0.898850 0.340038 0.172119 0.071 Uiso 1 1 calc R U . . .
H74B H 0.954268 0.378471 0.142919 0.071 Uiso 1 1 calc R U . . .
H74C H 0.885418 0.380848 0.118439 0.071 Uiso 1 1 calc R U . . .
C75 C 1.0033(3) 0.4518(4) 0.2307(3) 0.0297(16) Uani 1 1 d . . . . .
C76 C 1.0422(3) 0.4556(4) 0.2760(3) 0.0261(15) Uani 1 1 d . . . . .
C77 C 1.1142(3) 0.4576(4) 0.2733(3) 0.0313(16) Uani 1 1 d . . . . .
C78 C 1.1369(3) 0.3895(5) 0.2511(4) 0.0399(19) Uani 1 1 d . . . . .
H78A H 1.117686 0.381627 0.216336 0.060 Uiso 1 1 calc R U . . .
H78B H 1.125387 0.352624 0.275164 0.060 Uiso 1 1 calc R U . . .
H78C H 1.182186 0.390714 0.247642 0.060 Uiso 1 1 calc R U . . .
C79 C 1.1376(3) 0.5173(5) 0.2397(3) 0.041(2) Uani 1 1 d . . . . .
H79A H 1.182980 0.520095 0.242734 0.062 Uiso 1 1 calc R U . . .
H79B H 1.119187 0.559782 0.252291 0.062 Uiso 1 1 calc R U . . .
H79C H 1.125676 0.509934 0.202631 0.062 Uiso 1 1 calc R U . . .
C80 C 1.1443(3) 0.4651(5) 0.3283(3) 0.0410(19) Uani 1 1 d . . . . .
H80A H 1.189615 0.464850 0.325011 0.061 Uiso 1 1 calc R U . . .
H80B H 1.131481 0.427019 0.350693 0.061 Uiso 1 1 calc R U . . .
H80C H 1.131046 0.508056 0.344194 0.061 Uiso 1 1 calc R U . . .
C81 C 1.0133(3) 0.4537(3) 0.3250(3) 0.0238(14) Uani 1 1 d . . . . .
H81 H 1.038104 0.456781 0.356202 0.029 Uiso 1 1 calc R U . . .
C82 C 0.8558(3) 0.5493(4) 0.3695(3) 0.0235(14) Uani 1 1 d . . . . .
H82 H 0.863826 0.546292 0.332759 0.028 Uiso 1 1 calc R U . . .
C83 C 0.8787(3) 0.6707(3) 0.2987(3) 0.0253(15) Uani 1 1 d . . . . .
H83 H 0.903084 0.659830 0.329044 0.030 Uiso 1 1 calc R U . . .
C84 C 0.9083(3) 0.6888(4) 0.2546(3) 0.0288(16) Uani 1 1 d . . . . .
C85 C 0.8698(3) 0.7060(3) 0.2057(3) 0.0243(14) Uani 1 1 d . . . . .
C86 C 0.7794(4) 0.6655(5) 0.1156(3) 0.042(2) Uani 1 1 d . . . . .
H86A H 0.775723 0.618701 0.128703 0.063 Uiso 1 1 calc R U . . .
H86B H 0.822363 0.674025 0.105088 0.063 Uiso 1 1 calc R U . . .
H86C H 0.751587 0.671810 0.085105 0.063 Uiso 1 1 calc R U . . .
C87 C 0.7711(4) 0.7904(4) 0.1412(3) 0.0381(18) Uani 1 1 d . . . . .
H87A H 0.748117 0.798096 0.108097 0.057 Uiso 1 1 calc R U . . .
H87B H 0.815443 0.798699 0.135597 0.057 Uiso 1 1 calc R U . . .
H87C H 0.755859 0.821436 0.168423 0.057 Uiso 1 1 calc R U . . .
C88 C 0.9796(3) 0.6941(4) 0.2512(3) 0.0295(16) Uani 1 1 d . . . . .
C89 C 0.9989(3) 0.7689(4) 0.2406(3) 0.0391(19) Uani 1 1 d . . . . .
H89A H 1.043577 0.770811 0.233711 0.059 Uiso 1 1 calc R U . . .
H89B H 0.989445 0.796849 0.271495 0.059 Uiso 1 1 calc R U . . .
H89C H 0.975906 0.786166 0.209712 0.059 Uiso 1 1 calc R U . . .
C90 C 1.0103(3) 0.6714(4) 0.3035(3) 0.0380(18) Uani 1 1 d . . . . .
H90A H 0.998345 0.624301 0.311213 0.057 Uiso 1 1 calc R U . . .
H90B H 0.996681 0.701134 0.332185 0.057 Uiso 1 1 calc R U . . .
H90C H 1.055604 0.674140 0.300431 0.057 Uiso 1 1 calc R U . . .
C91 C 1.0045(3) 0.6476(4) 0.2081(3) 0.0375(18) Uani 1 1 d . . . . .
H91A H 1.049700 0.652567 0.206261 0.056 Uiso 1 1 calc R U . . .
H91B H 0.985635 0.660155 0.174066 0.056 Uiso 1 1 calc R U . . .
H91C H 0.994133 0.600250 0.216410 0.056 Uiso 1 1 calc R U . . .
C92 C 0.6274(3) 0.4799(4) 0.4587(3) 0.0239(14) Uani 1 1 d . . . . .
C93 C 0.5660(3) 0.5314(4) 0.5261(3) 0.0278(15) Uani 1 1 d . . . . .
C94 C 0.5466(4) 0.6000(5) 0.5452(3) 0.0410(19) Uani 1 1 d . . . . .
H94A H 0.527729 0.595632 0.580065 0.061 Uiso 1 1 calc R U . . .
H94B H 0.516218 0.619532 0.520271 0.061 Uiso 1 1 calc R U . . .
H94C H 0.582955 0.629808 0.547648 0.061 Uiso 1 1 calc R U . . .
C95 C 0.6658(3) 0.4361(4) 0.4876(3) 0.0231(14) Uani 1 1 d . . . . .
H95 H 0.672946 0.442603 0.524411 0.028 Uiso 1 1 calc R U . . .
C96 C 0.6932(3) 0.3827(4) 0.4606(3) 0.0261(15) Uani 1 1 d . . . . .
C97 C 0.7765(3) 0.3529(4) 0.5223(3) 0.0303(16) Uani 1 1 d . . . . .
C98 C 0.8194(4) 0.2936(5) 0.5322(3) 0.0395(19) Uani 1 1 d . . . . .
H98A H 0.854876 0.296604 0.508372 0.059 Uiso 1 1 calc R U . . .
H98B H 0.797033 0.250962 0.525726 0.059 Uiso 1 1 calc R U . . .
H98C H 0.834352 0.294800 0.568940 0.059 Uiso 1 1 calc R U . . .
C99 C 0.6325(3) 0.2197(4) 0.2443(3) 0.0270(15) Uani 1 1 d . . . . .
C100 C 0.5131(4) 0.1493(4) 0.2827(4) 0.0396(19) Uani 1 1 d . . . . .
H10X H 0.532834 0.125084 0.312353 0.059 Uiso 1 1 calc R U . . .
H10Y H 0.531152 0.133826 0.249460 0.059 Uiso 1 1 calc R U . . .
H10Z H 0.468407 0.140098 0.282371 0.059 Uiso 1 1 calc R U . . .
C101 C 0.4926(3) 0.2644(4) 0.2419(3) 0.0306(16) Uani 1 1 d . . . . .
H11X H 0.449389 0.249386 0.238225 0.046 Uiso 1 1 calc R U . . .
H11Y H 0.514937 0.254154 0.209309 0.046 Uiso 1 1 calc R U . . .
H11Z H 0.493728 0.313556 0.248438 0.046 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
C00A Cl3A 1.71(3) . ?
C00A Cl2A 1.73(3) . ?
C00A Cl1A 1.81(3) . ?
C00A H00A 1.0000 . ?
Cl2A C01 2.23(3) 3_656 ?
C00B Cl1B 1.70(3) . ?
C00B Cl2B 1.78(4) . ?
C00B Cl3B 1.83(3) . ?
C00B H00B 1.0000 . ?
C01 C02 1.52(4) . ?
C01 H01A 0.9800 . ?
C01 H01B 0.9800 . ?
C01 H01C 0.9800 . ?
C02 C03 1.52(4) . ?
C02 H02A 0.9900 . ?
C02 H02B 0.9900 . ?
C03 C04 1.47(3) . ?
C03 H03 0.9500 . ?
C04 C05 1.37(4) . ?
C04 H04 0.9500 . ?
C05 C06 1.75(5) . ?
C05 H05A 0.9900 . ?
C05 H05B 0.9900 . ?
C06 H06A 1.0359 . ?
C06 H06B 1.0355 . ?
C06 H06C 1.0356 . ?
C07 C08 1.57(4) . ?
C08 C09 1.78(6) . ?
C09 C010 1.58(5) . ?
C010 C011 1.87(5) . ?
C011 C012 1.82(5) . ?
O1 C29 1.380(8) . ?
O1 H1O 0.87(11) . ?
O2 C41 1.343(10) . ?
O2 C40 1.420(8) . ?
O3 C46 1.360(9) . ?
O3 C45 1.394(8) . ?
O4 C46 1.206(10) . ?
O5 C50 1.365(10) . ?
O5 C49 1.389(8) . ?
O6 C50 1.199(10) . ?
O7 C54 1.378(8) . ?
O7 C53 1.410(8) . ?
O8 C54 1.199(9) . ?
O9 C60 1.370(8) . ?
O9 C59 1.390(8) . ?
O10 C60 1.190(9) . ?
O11 C64 1.362(10) . ?
O11 C63 1.404(9) . ?
O12 C64 1.167(11) . ?
O13 C75 1.373(9) . ?
O13 H13O 0.98(10) . ?
O14 C85 1.219(9) . ?
O15 C93 1.365(8) . ?
O15 C92 1.406(8) . ?
O16 C93 1.189(9) . ?
O17 C97 1.379(9) . ?
O17 C96 1.405(8) . ?
O18 C97 1.213(10) . ?
O19 C99 1.216(9) . ?
C1 C2 1.532(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C86 1.533(11) . ?
C2 C3 1.545(9) . ?
C2 C87 1.558(11) . ?
C3 C4 1.362(10) . ?
C3 C85 1.466(9) . ?
C4 C5 1.451(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(10) . ?
C5 C83 1.450(9) . ?
C6 C7 1.472(9) . ?
C6 C48 1.502(9) . ?
C7 C40 1.383(10) . ?
C7 C8 1.411(10) . ?
C8 C9 1.390(9) . ?
C8 H8 0.9500 . ?
C9 C45 1.401(10) . ?
C9 C10 1.517(10) . ?
C10 C11 1.522(9) . ?
C10 C26 1.549(9) . ?
C10 H10 1.0000 . ?
C11 C92 1.383(10) . ?
C11 C12 1.396(10) . ?
C12 C13 1.413(10) . ?
C12 H12 0.9500 . ?
C13 C96 1.379(10) . ?
C13 C14 1.497(10) . ?
C14 C15 1.371(10) . ?
C14 C66 1.491(9) . ?
C15 C16 1.428(9) . ?
C15 C25 1.460(10) . ?
C16 C17 1.357(10) . ?
C16 H16 0.9500 . ?
C17 C99 1.498(10) . ?
C17 C18 1.534(9) . ?
C18 C19 1.536(10) . ?
C18 C100 1.540(11) . ?
C18 C101 1.557(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.544(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.533(10) . ?
C21 C23 1.537(10) . ?
C21 C22 1.560(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.339(10) . ?
C24 C99 1.496(9) . ?
C25 H25 0.9500 . ?
C26 C31 1.381(10) . ?
C26 C27 1.386(9) . ?
C27 C28 1.390(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.420(10) . ?
C28 C36 1.557(9) . ?
C29 C30 1.413(10) . ?
C29 H1O 1.40(10) . ?
C30 C31 1.388(10) . ?
C30 C32 1.559(10) . ?
C31 H31 0.9500 . ?
C32 C35 1.526(11) . ?
C32 C33 1.549(11) . ?
C32 C34 1.555(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.506(11) . ?
C36 C39 1.540(10) . ?
C36 C37 1.556(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C44 1.389(10) . ?
C41 O20 1.192(10) . ?
C41 C42 1.494(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C45 1.387(10) . ?
C44 H44 0.9500 . ?
C46 C47 1.484(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C82 1.382(10) . ?
C48 C49 1.413(10) . ?
C49 C52 1.395(9) . ?
C50 C51 1.505(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.370(10) . ?
C52 H52 0.9500 . ?
C53 C56 1.385(10) . ?
C54 C55 1.491(10) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C82 1.405(10) . ?
C56 C57 1.504(10) . ?
C57 C68 1.530(9) . ?
C57 C58 1.535(9) . ?
C57 H57 1.0000 . ?
C58 C67 1.382(9) . ?
C58 C59 1.399(10) . ?
C59 C62 1.393(10) . ?
C60 C61 1.491(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.370(10) . ?
C62 H62 0.9500 . ?
C63 C66 1.392(10) . ?
C64 C65 1.499(14) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.407(10) . ?
C67 H67 0.9500 . ?
C68 C81 1.374(9) . ?
C68 C69 1.404(9) . ?
C69 C70 1.379(10) . ?
C69 H69 0.9500 . ?
C70 C75 1.405(10) . ?
C70 C71 1.549(9) . ?
C71 C72 1.541(10) . ?
C71 C74 1.538(13) . ?
C71 C73 1.543(12) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.414(10) . ?
C76 C81 1.394(10) . ?
C76 C77 1.553(9) . ?
C77 C80 1.534(11) . ?
C77 C78 1.533(11) . ?
C77 C79 1.536(11) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.338(10) . ?
C83 H83 0.9500 . ?
C84 C85 1.520(9) . ?
C84 C88 1.543(9) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C91 1.524(12) . ?
C88 C90 1.538(10) . ?
C88 C89 1.551(11) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C95 1.394(10) . ?
C93 C94 1.493(11) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.389(10) . ?
C95 H95 0.9500 . ?
C97 C98 1.505(11) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C100 H10X 0.9800 . ?
C100 H10Y 0.9800 . ?
C100 H10Z 0.9800 . ?
C101 H11X 0.9800 . ?
C101 H11Y 0.9800 . ?
C101 H11Z 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3A C00A Cl2A 114.6(16) . . ?
Cl3A C00A Cl1A 109.1(15) . . ?
Cl2A C00A Cl1A 107.7(15) . . ?
Cl3A C00A H00A 108.4 . . ?
Cl2A C00A H00A 108.4 . . ?
Cl1A C00A H00A 108.4 . . ?
C00A Cl2A C01 153.6(11) . 3_656 ?
Cl1B C00B Cl2B 113(2) . . ?
Cl1B C00B Cl3B 111.0(19) . . ?
Cl2B C00B Cl3B 105.8(17) . . ?
Cl1B C00B H00B 108.9 . . ?
Cl2B C00B H00B 108.9 . . ?
Cl3B C00B H00B 108.9 . . ?
C02 C01 Cl2A 89.8(19) . 3_656 ?
C02 C01 H01A 109.5 . . ?
Cl2A C01 H01A 44.5 3_656 . ?
C02 C01 H01B 109.5 . . ?
Cl2A C01 H01B 80.0 3_656 . ?
H01A C01 H01B 109.5 . . ?
C02 C01 H01C 109.5 . . ?
Cl2A C01 H01C 153.1 3_656 . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
C03 C02 C01 113(2) . . ?
C03 C02 H02A 108.9 . . ?
C01 C02 H02A 108.9 . . ?
C03 C02 H02B 108.9 . . ?
C01 C02 H02B 108.9 . . ?
H02A C02 H02B 107.7 . . ?
C02 C03 C04 118(3) . . ?
C02 C03 H03 120.9 . . ?
C04 C03 H03 120.9 . . ?
C05 C04 C03 117(2) . . ?
C05 C04 H04 121.4 . . ?
C03 C04 H04 121.4 . . ?
C04 C05 C06 125(2) . . ?
C04 C05 H05A 106.0 . . ?
C06 C05 H05A 106.0 . . ?
C04 C05 H05B 106.0 . . ?
C06 C05 H05B 106.0 . . ?
H05A C05 H05B 106.3 . . ?
C05 C06 H06A 114.1 . . ?
C05 C06 H06B 114.0 . . ?
H06A C06 H06B 104.5 . . ?
C05 C06 H06C 114.1 . . ?
H06A C06 H06C 104.5 . . ?
H06B C06 H06C 104.5 . . ?
C07 C08 C09 149(3) . . ?
C010 C09 C08 108(4) . . ?
C09 C010 C011 173(4) . . ?
C010 C011 C012 92(3) . . ?
C29 O1 H1O 73(7) . . ?
C41 O2 C40 119.2(6) . . ?
C46 O3 C45 117.5(5) . . ?
C50 O5 C49 121.4(6) . . ?
C54 O7 C53 118.2(5) . . ?
C60 O9 C59 117.8(5) . . ?
C64 O11 C63 118.4(6) . . ?
C75 O13 H13O 101(5) . . ?
C93 O15 C92 119.6(6) . . ?
C97 O17 C96 121.9(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C86 C2 C1 107.6(6) . . ?
C86 C2 C3 110.1(6) . . ?
C1 C2 C3 112.1(6) . . ?
C86 C2 C87 110.7(6) . . ?
C1 C2 C87 107.4(6) . . ?
C3 C2 C87 108.9(6) . . ?
C4 C3 C85 119.6(6) . . ?
C4 C3 C2 121.0(6) . . ?
C85 C3 C2 119.3(6) . . ?
C3 C4 C5 122.9(6) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 C83 123.2(6) . . ?
C4 C5 C83 116.9(6) . . ?
C5 C6 C7 121.4(6) . . ?
C5 C6 C48 120.3(6) . . ?
C7 C6 C48 117.7(6) . . ?
C40 C7 C8 116.5(6) . . ?
C40 C7 C6 124.6(6) . . ?
C8 C7 C6 118.8(6) . . ?
C9 C8 C7 123.3(6) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C45 C9 C8 116.7(6) . . ?
C45 C9 C10 120.0(5) . . ?
C8 C9 C10 123.3(6) . . ?
C11 C10 C9 111.0(5) . . ?
C11 C10 C26 114.0(6) . . ?
C9 C10 C26 111.7(5) . . ?
C11 C10 H10 106.5 . . ?
C9 C10 H10 106.5 . . ?
C26 C10 H10 106.5 . . ?
C92 C11 C12 116.2(6) . . ?
C92 C11 C10 119.6(6) . . ?
C12 C11 C10 124.0(6) . . ?
C11 C12 C13 122.4(6) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C96 C13 C12 117.9(6) . . ?
C96 C13 C14 123.6(6) . . ?
C12 C13 C14 118.0(6) . . ?
C15 C14 C66 120.8(6) . . ?
C15 C14 C13 121.9(6) . . ?
C66 C14 C13 116.6(5) . . ?
C14 C15 C16 123.7(6) . . ?
C14 C15 C25 120.1(6) . . ?
C16 C15 C25 116.2(6) . . ?
C17 C16 C15 124.3(6) . . ?
C17 C16 H16 117.9 . . ?
C15 C16 H16 117.9 . . ?
C16 C17 C99 118.2(6) . . ?
C16 C17 C18 122.9(6) . . ?
C99 C17 C18 118.8(6) . . ?
C17 C18 C19 110.5(6) . . ?
C17 C18 C100 109.6(6) . . ?
C19 C18 C100 110.0(6) . . ?
C17 C18 C101 110.3(6) . . ?
C19 C18 C101 107.3(6) . . ?
C100 C18 C101 109.0(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20 C21 C24 110.6(6) . . ?
C20 C21 C23 107.6(6) . . ?
C24 C21 C23 111.0(6) . . ?
C20 C21 C22 107.8(6) . . ?
C24 C21 C22 108.9(6) . . ?
C23 C21 C22 110.9(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C99 118.5(6) . . ?
C25 C24 C21 122.7(6) . . ?
C99 C24 C21 118.6(6) . . ?
C24 C25 C15 124.1(6) . . ?
C24 C25 H25 118.0 . . ?
C15 C25 H25 118.0 . . ?
C31 C26 C27 118.2(6) . . ?
C31 C26 C10 122.5(6) . . ?
C27 C26 C10 119.2(6) . . ?
C26 C27 C28 122.4(6) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C29 117.7(6) . . ?
C27 C28 C36 120.7(6) . . ?
C29 C28 C36 121.5(6) . . ?
O1 C29 C30 122.8(6) . . ?
O1 C29 C28 116.1(6) . . ?
C30 C29 C28 121.1(6) . . ?
O1 C29 H1O 36(4) . . ?
C30 C29 H1O 88(4) . . ?
C28 C29 H1O 147(4) . . ?
C31 C30 C29 117.4(6) . . ?
C31 C30 C32 121.3(6) . . ?
C29 C30 C32 121.4(6) . . ?
C26 C31 C30 123.1(6) . . ?
C26 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C35 C32 C33 107.2(7) . . ?
C35 C32 C30 111.8(6) . . ?
C33 C32 C30 110.3(6) . . ?
C35 C32 C34 106.5(7) . . ?
C33 C32 C34 111.5(6) . . ?
C30 C32 C34 109.4(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 C39 107.9(6) . . ?
C38 C36 C28 112.0(6) . . ?
C39 C36 C28 109.9(6) . . ?
C38 C36 C37 107.1(6) . . ?
C39 C36 C37 109.2(6) . . ?
C28 C36 C37 110.7(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C44 C40 C7 122.7(6) . . ?
C44 C40 O2 119.5(6) . . ?
C7 C40 O2 117.7(6) . . ?
O20 C41 O2 124.5(8) . . ?
O20 C41 C42 124.0(8) . . ?
O2 C41 C42 111.5(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C44 C45 118.4(6) . . ?
C40 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C9 C45 O3 118.1(6) . . ?
C9 C45 C44 122.2(6) . . ?
O3 C45 C44 119.7(6) . . ?
O4 C46 O3 122.0(6) . . ?
O4 C46 C47 127.2(7) . . ?
O3 C46 C47 110.8(6) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C82 C48 C49 117.8(6) . . ?
C82 C48 C6 119.3(6) . . ?
C49 C48 C6 122.5(6) . . ?
O5 C49 C52 122.6(6) . . ?
O5 C49 C48 116.8(6) . . ?
C52 C49 C48 120.4(6) . . ?
O6 C50 O5 123.4(7) . . ?
O6 C50 C51 126.9(8) . . ?
O5 C50 C51 109.7(7) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C49 118.7(6) . . ?
C53 C52 H52 120.7 . . ?
C49 C52 H52 120.7 . . ?
C52 C53 C56 123.9(6) . . ?
C52 C53 O7 120.2(6) . . ?
C56 C53 O7 115.6(6) . . ?
O8 C54 O7 122.6(6) . . ?
O8 C54 C55 127.2(6) . . ?
O7 C54 C55 110.2(6) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 C82 115.8(6) . . ?
C53 C56 C57 120.1(6) . . ?
C82 C56 C57 124.0(6) . . ?
C56 C57 C68 116.9(6) . . ?
C56 C57 C58 110.2(5) . . ?
C68 C57 C58 109.5(5) . . ?
C56 C57 H57 106.6 . . ?
C68 C57 H57 106.6 . . ?
C58 C57 H57 106.6 . . ?
C67 C58 C59 118.0(6) . . ?
C67 C58 C57 121.6(6) . . ?
C59 C58 C57 120.4(5) . . ?
O9 C59 C62 120.2(6) . . ?
O9 C59 C58 118.4(6) . . ?
C62 C59 C58 121.3(6) . . ?
O10 C60 O9 121.6(6) . . ?
O10 C60 C61 127.2(6) . . ?
O9 C60 C61 111.1(6) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C59 119.0(7) . . ?
C63 C62 H62 120.5 . . ?
C59 C62 H62 120.5 . . ?
C62 C63 C66 122.0(7) . . ?
C62 C63 O11 121.3(6) . . ?
C66 C63 O11 116.6(6) . . ?
O12 C64 O11 123.5(8) . . ?
O12 C64 C65 125.2(9) . . ?
O11 C64 C65 111.2(8) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 C67 117.6(6) . . ?
C63 C66 C14 123.4(6) . . ?
C67 C66 C14 119.0(6) . . ?
C58 C67 C66 122.0(6) . . ?
C58 C67 H67 119.0 . . ?
C66 C67 H67 119.0 . . ?
C81 C68 C69 118.7(6) . . ?
C81 C68 C57 119.1(6) . . ?
C69 C68 C57 122.2(6) . . ?
C70 C69 C68 122.6(6) . . ?
C70 C69 H69 118.7 . . ?
C68 C69 H69 118.7 . . ?
C69 C70 C75 116.8(6) . . ?
C69 C70 C71 121.3(6) . . ?
C75 C70 C71 122.0(6) . . ?
C72 C71 C74 106.9(7) . . ?
C72 C71 C73 107.0(7) . . ?
C74 C71 C73 110.3(7) . . ?
C72 C71 C70 111.3(6) . . ?
C74 C71 C70 110.0(6) . . ?
C73 C71 C70 111.2(6) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O13 C75 C76 119.1(6) . . ?
O13 C75 C70 118.1(6) . . ?
C76 C75 C70 122.8(6) . . ?
C81 C76 C75 116.9(6) . . ?
C81 C76 C77 119.9(6) . . ?
C75 C76 C77 123.1(6) . . ?
C80 C77 C78 106.4(6) . . ?
C80 C77 C79 106.9(6) . . ?
C78 C77 C79 110.8(7) . . ?
C80 C77 C76 111.9(6) . . ?
C78 C77 C76 108.5(6) . . ?
C79 C77 C76 112.2(6) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C68 C81 C76 122.2(6) . . ?
C68 C81 H81 118.9 . . ?
C76 C81 H81 118.9 . . ?
C48 C82 C56 123.4(6) . . ?
C48 C82 H82 118.3 . . ?
C56 C82 H82 118.3 . . ?
C84 C83 C5 124.0(6) . . ?
C84 C83 H83 118.0 . . ?
C5 C83 H83 118.0 . . ?
C83 C84 C85 118.5(6) . . ?
C83 C84 C88 123.2(6) . . ?
C85 C84 C88 118.3(6) . . ?
O14 C85 C3 121.8(6) . . ?
O14 C85 C84 120.1(6) . . ?
C3 C85 C84 118.1(6) . . ?
C2 C86 H86A 109.5 . . ?
C2 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C2 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C2 C87 H87A 109.5 . . ?
C2 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C2 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C91 C88 C90 106.8(6) . . ?
C91 C88 C84 110.9(6) . . ?
C90 C88 C84 110.5(6) . . ?
C91 C88 C89 110.2(6) . . ?
C90 C88 C89 108.2(6) . . ?
C84 C88 C89 110.1(6) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C11 C92 C95 123.9(6) . . ?
C11 C92 O15 116.1(6) . . ?
C95 C92 O15 119.8(6) . . ?
O16 C93 O15 123.1(7) . . ?
O16 C93 C94 127.2(7) . . ?
O15 C93 C94 109.7(6) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C92 117.4(6) . . ?
C96 C95 H95 121.3 . . ?
C92 C95 H95 121.3 . . ?
C13 C96 C95 122.1(6) . . ?
C13 C96 O17 115.7(6) . . ?
C95 C96 O17 122.1(6) . . ?
O18 C97 O17 124.0(7) . . ?
O18 C97 C98 126.5(7) . . ?
O17 C97 C98 109.6(7) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O19 C99 C17 120.6(6) . . ?
O19 C99 C24 121.3(6) . . ?
C17 C99 C24 118.0(6) . . ?
C18 C100 H10X 109.5 . . ?
C18 C100 H10Y 109.5 . . ?
H10X C100 H10Y 109.5 . . ?
C18 C100 H10Z 109.5 . . ?
H10X C100 H10Z 109.5 . . ?
H10Y C100 H10Z 109.5 . . ?
C18 C101 H11X 109.5 . . ?
C18 C101 H11Y 109.5 . . ?
H11X C101 H11Y 109.5 . . ?
C18 C101 H11Z 109.5 . . ?
H11X C101 H11Z 109.5 . . ?
H11Y C101 H11Z 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl3A C00A Cl2A C01 123(3) . . . 3_656 ?
Cl1A C00A Cl2A C01 -115(3) . . . 3_656 ?
Cl2A C01 C02 C03 -100(2) 3_656 . . . ?
C01 C02 C03 C04 69(4) . . . . ?
C02 C03 C04 C05 -178(2) . . . . ?
C03 C04 C05 C06 177(2) . . . . ?
C07 C08 C09 C010 -66(7) . . . . ?
C86 C2 C3 C4 -120.2(8) . . . . ?
C1 C2 C3 C4 -0.5(10) . . . . ?
C87 C2 C3 C4 118.2(7) . . . . ?
C86 C2 C3 C85 57.3(9) . . . . ?
C1 C2 C3 C85 177.0(6) . . . . ?
C87 C2 C3 C85 -64.2(8) . . . . ?
C85 C3 C4 C5 -3.2(11) . . . . ?
C2 C3 C4 C5 174.3(6) . . . . ?
C3 C4 C5 C6 -173.0(7) . . . . ?
C3 C4 C5 C83 3.3(10) . . . . ?
C4 C5 C6 C7 -13.5(10) . . . . ?
C83 C5 C6 C7 170.5(6) . . . . ?
C4 C5 C6 C48 157.4(6) . . . . ?
C83 C5 C6 C48 -18.7(10) . . . . ?
C5 C6 C7 C40 -58.1(9) . . . . ?
C48 C6 C7 C40 130.8(7) . . . . ?
C5 C6 C7 C8 123.7(7) . . . . ?
C48 C6 C7 C8 -47.4(8) . . . . ?
C40 C7 C8 C9 1.1(9) . . . . ?
C6 C7 C8 C9 179.3(6) . . . . ?
C7 C8 C9 C45 -1.4(9) . . . . ?
C7 C8 C9 C10 178.2(6) . . . . ?
C45 C9 C10 C11 -149.3(6) . . . . ?
C8 C9 C10 C11 31.1(8) . . . . ?
C45 C9 C10 C26 82.2(7) . . . . ?
C8 C9 C10 C26 -97.4(7) . . . . ?
C9 C10 C11 C92 73.0(7) . . . . ?
C26 C10 C11 C92 -159.7(6) . . . . ?
C9 C10 C11 C12 -101.3(7) . . . . ?
C26 C10 C11 C12 25.9(9) . . . . ?
C92 C11 C12 C13 -1.4(9) . . . . ?
C10 C11 C12 C13 173.1(6) . . . . ?
C11 C12 C13 C96 0.9(9) . . . . ?
C11 C12 C13 C14 -171.4(6) . . . . ?
C96 C13 C14 C15 145.7(7) . . . . ?
C12 C13 C14 C15 -42.5(9) . . . . ?
C96 C13 C14 C66 -43.4(9) . . . . ?
C12 C13 C14 C66 128.4(6) . . . . ?
C66 C14 C15 C16 166.6(6) . . . . ?
C13 C14 C15 C16 -22.9(10) . . . . ?
C66 C14 C15 C25 -15.5(10) . . . . ?
C13 C14 C15 C25 155.0(6) . . . . ?
C14 C15 C16 C17 178.2(7) . . . . ?
C25 C15 C16 C17 0.3(10) . . . . ?
C15 C16 C17 C99 -6.8(11) . . . . ?
C15 C16 C17 C18 175.5(6) . . . . ?
C16 C17 C18 C19 -2.3(10) . . . . ?
C99 C17 C18 C19 -180.0(6) . . . . ?
C16 C17 C18 C100 -123.7(8) . . . . ?
C99 C17 C18 C100 58.6(9) . . . . ?
C16 C17 C18 C101 116.3(8) . . . . ?
C99 C17 C18 C101 -61.4(8) . . . . ?
C20 C21 C24 C25 6.2(10) . . . . ?
C23 C21 C24 C25 125.5(7) . . . . ?
C22 C21 C24 C25 -112.0(8) . . . . ?
C20 C21 C24 C99 -178.6(6) . . . . ?
C23 C21 C24 C99 -59.2(8) . . . . ?
C22 C21 C24 C99 63.2(8) . . . . ?
C99 C24 C25 C15 -6.9(11) . . . . ?
C21 C24 C25 C15 168.4(6) . . . . ?
C14 C15 C25 C24 -170.9(7) . . . . ?
C16 C15 C25 C24 7.1(10) . . . . ?
C11 C10 C26 C31 -76.2(8) . . . . ?
C9 C10 C26 C31 50.6(8) . . . . ?
C11 C10 C26 C27 105.5(7) . . . . ?
C9 C10 C26 C27 -127.6(6) . . . . ?
C31 C26 C27 C28 -0.9(10) . . . . ?
C10 C26 C27 C28 177.4(6) . . . . ?
C26 C27 C28 C29 3.0(10) . . . . ?
C26 C27 C28 C36 -177.8(6) . . . . ?
C27 C28 C29 O1 179.1(6) . . . . ?
C36 C28 C29 O1 -0.1(10) . . . . ?
C27 C28 C29 C30 -2.7(10) . . . . ?
C36 C28 C29 C30 178.1(6) . . . . ?
O1 C29 C30 C31 178.4(7) . . . . ?
C28 C29 C30 C31 0.4(10) . . . . ?
O1 C29 C30 C32 -0.9(11) . . . . ?
C28 C29 C30 C32 -178.9(7) . . . . ?
C27 C26 C31 C30 -1.7(11) . . . . ?
C10 C26 C31 C30 -180.0(6) . . . . ?
C29 C30 C31 C26 1.9(11) . . . . ?
C32 C30 C31 C26 -178.8(7) . . . . ?
C31 C30 C32 C35 2.9(10) . . . . ?
C29 C30 C32 C35 -177.9(7) . . . . ?
C31 C30 C32 C33 -116.3(7) . . . . ?
C29 C30 C32 C33 62.9(9) . . . . ?
C31 C30 C32 C34 120.6(7) . . . . ?
C29 C30 C32 C34 -60.1(9) . . . . ?
C27 C28 C36 C38 0.3(10) . . . . ?
C29 C28 C36 C38 179.5(7) . . . . ?
C27 C28 C36 C39 120.2(8) . . . . ?
C29 C28 C36 C39 -60.7(9) . . . . ?
C27 C28 C36 C37 -119.1(8) . . . . ?
C29 C28 C36 C37 60.1(9) . . . . ?
C8 C7 C40 C44 -2.1(9) . . . . ?
C6 C7 C40 C44 179.8(6) . . . . ?
C8 C7 C40 O2 -179.1(5) . . . . ?
C6 C7 C40 O2 2.7(9) . . . . ?
C41 O2 C40 C44 53.2(8) . . . . ?
C41 O2 C40 C7 -129.6(7) . . . . ?
C40 O2 C41 O20 -0.2(11) . . . . ?
C40 O2 C41 C42 178.4(6) . . . . ?
C7 C40 C44 C45 3.5(10) . . . . ?
O2 C40 C44 C45 -179.5(6) . . . . ?
C8 C9 C45 O3 179.2(5) . . . . ?
C10 C9 C45 O3 -0.5(9) . . . . ?
C8 C9 C45 C44 2.8(9) . . . . ?
C10 C9 C45 C44 -176.8(6) . . . . ?
C46 O3 C45 C9 118.3(7) . . . . ?
C46 O3 C45 C44 -65.3(8) . . . . ?
C40 C44 C45 C9 -3.8(10) . . . . ?
C40 C44 C45 O3 179.9(6) . . . . ?
C45 O3 C46 O4 3.2(11) . . . . ?
C45 O3 C46 C47 -174.8(6) . . . . ?
C5 C6 C48 C82 -43.3(9) . . . . ?
C7 C6 C48 C82 127.9(7) . . . . ?
C5 C6 C48 C49 144.2(7) . . . . ?
C7 C6 C48 C49 -44.6(9) . . . . ?
C50 O5 C49 C52 -43.5(9) . . . . ?
C50 O5 C49 C48 140.4(6) . . . . ?
C82 C48 C49 O5 177.4(6) . . . . ?
C6 C48 C49 O5 -10.1(9) . . . . ?
C82 C48 C49 C52 1.1(9) . . . . ?
C6 C48 C49 C52 173.7(6) . . . . ?
C49 O5 C50 O6 5.6(10) . . . . ?
C49 O5 C50 C51 -173.4(6) . . . . ?
O5 C49 C52 C53 -177.6(6) . . . . ?
C48 C49 C52 C53 -1.6(10) . . . . ?
C49 C52 C53 C56 0.3(10) . . . . ?
C49 C52 C53 O7 -173.4(6) . . . . ?
C54 O7 C53 C52 -60.0(8) . . . . ?
C54 O7 C53 C56 125.7(6) . . . . ?
C53 O7 C54 O8 -5.3(9) . . . . ?
C53 O7 C54 C55 176.0(6) . . . . ?
C52 C53 C56 C82 1.4(9) . . . . ?
O7 C53 C56 C82 175.4(5) . . . . ?
C52 C53 C56 C57 -174.7(6) . . . . ?
O7 C53 C56 C57 -0.7(8) . . . . ?
C53 C56 C57 C68 -161.6(6) . . . . ?
C82 C56 C57 C68 22.7(9) . . . . ?
C53 C56 C57 C58 72.6(7) . . . . ?
C82 C56 C57 C58 -103.2(7) . . . . ?
C56 C57 C58 C67 29.3(8) . . . . ?
C68 C57 C58 C67 -100.6(7) . . . . ?
C56 C57 C58 C59 -152.2(6) . . . . ?
C68 C57 C58 C59 77.9(7) . . . . ?
C60 O9 C59 C62 -73.8(8) . . . . ?
C60 O9 C59 C58 109.7(7) . . . . ?
C67 C58 C59 O9 177.6(6) . . . . ?
C57 C58 C59 O9 -1.0(9) . . . . ?
C67 C58 C59 C62 1.2(9) . . . . ?
C57 C58 C59 C62 -177.5(6) . . . . ?
C59 O9 C60 O10 1.9(10) . . . . ?
C59 O9 C60 C61 -176.8(6) . . . . ?
O9 C59 C62 C63 -177.1(6) . . . . ?
C58 C59 C62 C63 -0.7(10) . . . . ?
C59 C62 C63 C66 1.6(10) . . . . ?
C59 C62 C63 O11 -174.5(6) . . . . ?
C64 O11 C63 C62 -60.5(9) . . . . ?
C64 O11 C63 C66 123.2(7) . . . . ?
C63 O11 C64 O12 6.2(12) . . . . ?
C63 O11 C64 C65 -175.0(7) . . . . ?
C62 C63 C66 C67 -2.8(10) . . . . ?
O11 C63 C66 C67 173.5(6) . . . . ?
C62 C63 C66 C14 176.7(6) . . . . ?
O11 C63 C66 C14 -7.1(9) . . . . ?
C15 C14 C66 C63 -56.8(9) . . . . ?
C13 C14 C66 C63 132.2(7) . . . . ?
C15 C14 C66 C67 122.7(7) . . . . ?
C13 C14 C66 C67 -48.3(8) . . . . ?
C59 C58 C67 C66 -2.4(9) . . . . ?
C57 C58 C67 C66 176.2(6) . . . . ?
C63 C66 C67 C58 3.2(9) . . . . ?
C14 C66 C67 C58 -176.3(6) . . . . ?
C56 C57 C68 C81 110.8(7) . . . . ?
C58 C57 C68 C81 -123.0(6) . . . . ?
C56 C57 C68 C69 -70.9(8) . . . . ?
C58 C57 C68 C69 55.3(8) . . . . ?
C81 C68 C69 C70 0.7(11) . . . . ?
C57 C68 C69 C70 -177.6(7) . . . . ?
C68 C69 C70 C75 0.6(11) . . . . ?
C68 C69 C70 C71 -178.9(7) . . . . ?
C69 C70 C71 C72 2.0(10) . . . . ?
C75 C70 C71 C72 -177.5(7) . . . . ?
C69 C70 C71 C74 -116.3(8) . . . . ?
C75 C70 C71 C74 64.3(9) . . . . ?
C69 C70 C71 C73 121.2(8) . . . . ?
C75 C70 C71 C73 -58.3(10) . . . . ?
C69 C70 C75 O13 176.9(7) . . . . ?
C71 C70 C75 O13 -3.6(11) . . . . ?
C69 C70 C75 C76 -1.2(11) . . . . ?
C71 C70 C75 C76 178.3(7) . . . . ?
O13 C75 C76 C81 -177.6(7) . . . . ?
C70 C75 C76 C81 0.5(11) . . . . ?
O13 C75 C76 C77 -1.1(11) . . . . ?
C70 C75 C76 C77 177.1(7) . . . . ?
C81 C76 C77 C80 -6.3(10) . . . . ?
C75 C76 C77 C80 177.3(7) . . . . ?
C81 C76 C77 C78 110.8(8) . . . . ?
C75 C76 C77 C78 -65.7(9) . . . . ?
C81 C76 C77 C79 -126.4(7) . . . . ?
C75 C76 C77 C79 57.1(9) . . . . ?
C69 C68 C81 C76 -1.5(10) . . . . ?
C57 C68 C81 C76 176.9(6) . . . . ?
C75 C76 C81 C68 0.9(10) . . . . ?
C77 C76 C81 C68 -175.8(6) . . . . ?
C49 C48 C82 C56 0.7(10) . . . . ?
C6 C48 C82 C56 -172.1(6) . . . . ?
C53 C56 C82 C48 -1.9(9) . . . . ?
C57 C56 C82 C48 174.0(6) . . . . ?
C6 C5 C83 C84 174.6(7) . . . . ?
C4 C5 C83 C84 -1.5(10) . . . . ?
C5 C83 C84 C85 -0.2(11) . . . . ?
C5 C83 C84 C88 178.7(7) . . . . ?
C4 C3 C85 O14 -177.8(7) . . . . ?
C2 C3 C85 O14 4.6(10) . . . . ?
C4 C3 C85 C84 1.3(10) . . . . ?
C2 C3 C85 C84 -176.3(6) . . . . ?
C83 C84 C85 O14 179.5(7) . . . . ?
C88 C84 C85 O14 0.5(10) . . . . ?
C83 C84 C85 C3 0.4(10) . . . . ?
C88 C84 C85 C3 -178.6(6) . . . . ?
C83 C84 C88 C91 122.2(8) . . . . ?
C85 C84 C88 C91 -58.9(8) . . . . ?
C83 C84 C88 C90 3.8(10) . . . . ?
C85 C84 C88 C90 -177.2(6) . . . . ?
C83 C84 C88 C89 -115.6(8) . . . . ?
C85 C84 C88 C89 63.4(9) . . . . ?
C12 C11 C92 C95 0.4(10) . . . . ?
C10 C11 C92 C95 -174.3(6) . . . . ?
C12 C11 C92 O15 176.0(5) . . . . ?
C10 C11 C92 O15 1.3(9) . . . . ?
C93 O15 C92 C11 124.4(6) . . . . ?
C93 O15 C92 C95 -59.8(8) . . . . ?
C92 O15 C93 O16 -1.9(9) . . . . ?
C92 O15 C93 C94 179.1(6) . . . . ?
C11 C92 C95 C96 1.1(10) . . . . ?
O15 C92 C95 C96 -174.4(6) . . . . ?
C12 C13 C96 C95 0.7(10) . . . . ?
C14 C13 C96 C95 172.5(6) . . . . ?
C12 C13 C96 O17 177.1(5) . . . . ?
C14 C13 C96 O17 -11.1(9) . . . . ?
C92 C95 C96 C13 -1.6(10) . . . . ?
C92 C95 C96 O17 -177.8(6) . . . . ?
C97 O17 C96 C13 138.1(6) . . . . ?
C97 O17 C96 C95 -45.5(9) . . . . ?
C96 O17 C97 O18 13.4(10) . . . . ?
C96 O17 C97 C98 -165.3(6) . . . . ?
C16 C17 C99 O19 -174.4(7) . . . . ?
C18 C17 C99 O19 3.4(10) . . . . ?
C16 C17 C99 C24 6.8(10) . . . . ?
C18 C17 C99 C24 -175.4(6) . . . . ?
C25 C24 C99 O19 -179.0(7) . . . . ?
C21 C24 C99 O19 5.6(10) . . . . ?
C25 C24 C99 C17 -0.2(10) . . . . ?
C21 C24 C99 C17 -175.6(6) . . . . ?

_refine_diff_density_max         1.370
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.175

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1934749'
loop_
_audit_author_name
_audit_author_address
'Yoshitaka Matsushita'
;National Institute for Materials Science
Japan
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            rctt-3[Ox1]
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116.82 H140.82 Cl8.45 O28'
_chemical_formula_weight         2292.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   14.4911(11)
_cell_length_b                   17.0462(12)
_cell_length_c                   27.359(2)
_cell_angle_alpha                72.867(2)
_cell_angle_beta                 86.978(2)
_cell_angle_gamma                77.872(2)
_cell_volume                     6313.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      31.09

_exptl_crystal_description       Polygon
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             2419
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    0.256
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9234
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_process_details   
;
CrystalClear (Rigaku, 1997--2002)
;
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            58121
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         0.779
_diffrn_reflns_theta_max         31.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             34518
_reflns_number_gt                23919
_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       'CrystalClear (Rigaku, 1997--2002)'
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         34518
_refine_ls_number_parameters     1433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2175
_refine_ls_R_factor_gt           0.1822
_refine_ls_wR_factor_ref         0.5335
_refine_ls_wR_factor_gt          0.5018
_refine_ls_goodness_of_fit_ref   2.209
_refine_ls_restrained_S_all      2.209
_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
C3CL C 0.1885(15) 0.8497(11) 0.1441(14) 0.204(18) Uani 0.724(8) 1 d . . P . .
H3CL H 0.182512 0.900423 0.156200 0.245 Uiso 0.724(8) 1 calc R U P . .
Cl7 Cl 0.0551(3) 0.8411(2) 0.1215(3) 0.170(4) Uani 0.724(8) 1 d . . P . .
Cl8 Cl 0.2309(5) 0.8718(4) 0.0779(3) 0.139(2) Uiso 0.724(8) 1 d . . P . .
Cl9 Cl 0.2576(5) 0.7649(4) 0.1861(5) 0.213(5) Uani 0.724(8) 1 d . . P . .
C01 C -0.0395(6) 0.3424(5) 0.0987(4) 0.075(3) Uani 1 1 d . . . . .
H01A H -0.099113 0.375723 0.081959 0.113 Uiso 1 1 calc R U . . .
H01B H -0.052601 0.297769 0.128549 0.113 Uiso 1 1 calc R U . . .
H01C H -0.000429 0.317532 0.074586 0.113 Uiso 1 1 calc R U . . .
C02 C 0.0167(8) 0.4031(6) 0.1171(5) 0.085(3) Uani 1 1 d . . . . .
H02A H 0.060083 0.369362 0.145925 0.102 Uiso 1 1 calc R U . . .
H02B H -0.028805 0.445916 0.128648 0.102 Uiso 1 1 calc R U . . .
C03 C 0.0794(8) 0.4506(6) 0.0661(10) 0.194(11) Uani 1 1 d . . . . .
H03A H 0.039356 0.492434 0.038149 0.232 Uiso 1 1 calc R U . . .
H03B H 0.125958 0.410729 0.052629 0.232 Uiso 1 1 calc R U . . .
C04 C 0.1337(8) 0.4991(6) 0.1102(4) 0.084(3) Uani 1 1 d . . . . .
H04A H 0.085190 0.531743 0.127428 0.101 Uiso 1 1 calc R U . . .
H04B H 0.177949 0.456704 0.135923 0.101 Uiso 1 1 calc R U . . .
C05 C 0.1848(7) 0.5554(6) 0.0678(5) 0.084(3) Uani 1 1 d . . . . .
H05A H 0.165656 0.556493 0.033319 0.101 Uiso 1 1 calc R U . . .
H05B H 0.254237 0.537422 0.071544 0.101 Uiso 1 1 calc R U . . .
C06 C 0.1479(5) 0.6437(5) 0.0785(2) 0.0575(19) Uani 1 1 d . . . . .
H06A H 0.135771 0.688066 0.045924 0.086 Uiso 1 1 calc R U . . .
H06B H 0.195778 0.654948 0.098081 0.086 Uiso 1 1 calc R U . . .
H06C H 0.089343 0.642496 0.098135 0.086 Uiso 1 1 calc R U . . .
O1 O 0.4317(4) -0.5099(3) 0.82823(18) 0.0570(13) Uani 1 1 d . . . . .
O2 O 0.5166(2) -0.24210(19) 0.90633(12) 0.0231(6) Uani 1 1 d . . . . .
O3 O 0.6213(3) -0.1860(3) 0.84987(17) 0.0438(10) Uani 1 1 d . . . . .
O4 O 0.4724(2) -0.1577(2) 0.97684(11) 0.0242(6) Uani 1 1 d . . . . .
O5 O 0.3715(3) -0.2437(3) 1.00757(14) 0.0373(9) Uani 1 1 d . . . . .
O6 O 0.3207(2) -0.0283(2) 0.96394(11) 0.0235(6) Uani 1 1 d . . . . .
O7 O 0.4388(3) 0.0439(2) 0.94299(13) 0.0302(7) Uani 1 1 d . . . . .
O8 O 0.2980(3) 0.3434(2) 0.87036(13) 0.0286(7) Uani 1 1 d . . . . .
O9 O 0.0901(2) -0.08324(19) 0.89459(12) 0.0241(6) Uani 1 1 d . . . . .
O10 O 0.1719(3) -0.1917(2) 0.86855(15) 0.0348(8) Uani 1 1 d . . . . .
O11 O 0.4992(2) -0.0256(2) 0.78522(11) 0.0232(6) Uani 1 1 d . . . . .
O12 O 0.6482(3) -0.0356(3) 0.75505(15) 0.0381(9) Uani 1 1 d . . . . .
O13 O 0.4986(2) 0.08403(19) 0.68969(12) 0.0233(6) Uani 1 1 d . . . . .
O14 O 0.6047(3) 0.0486(3) 0.63214(14) 0.0354(8) Uani 1 1 d . . . . .
O15 O 0.4065(2) 0.06702(19) 0.61000(11) 0.0226(6) Uani 1 1 d . . . . .
O16 O 0.4879(3) -0.0230(2) 0.56911(13) 0.0331(8) Uani 1 1 d . . . . .
O17 O 0.1959(3) 0.0103(2) 0.53028(12) 0.0285(7) Uani 1 1 d . . . . .
O18 O 0.2520(3) 0.1277(3) 0.49349(15) 0.0417(9) Uani 1 1 d . . . . .
O19 O 0.0447(3) 0.1399(2) 0.51473(12) 0.0287(7) Uani 1 1 d . . . . .
O20 O -0.0633(4) 0.0596(4) 0.53842(16) 0.0601(14) Uani 1 1 d . . . . .
O21 O -0.0248(3) 0.2056(2) 0.59537(13) 0.0301(7) Uani 1 1 d . . . . .
O22 O 0.0633(4) 0.2905(2) 0.54336(15) 0.0451(10) Uani 1 1 d . . . . .
O23 O 0.1318(3) 0.4695(2) 0.66332(15) 0.0357(9) Uani 1 1 d . . . . .
H23O H 0.170(4) 0.473(4) 0.644(2) 0.022(15) Uiso 1 1 d . . . . .
O24 O -0.0282(3) 0.0058(3) 0.72167(14) 0.0396(9) Uani 1 1 d . . . . .
O25 O -0.1654(4) 0.0630(7) 0.7487(4) 0.121(4) Uani 1 1 d . . . . .
O26 O -0.0236(2) -0.1005(2) 0.81967(13) 0.0277(7) Uani 1 1 d . . . . .
O27 O -0.1222(4) -0.0402(3) 0.8708(2) 0.0594(13) Uani 1 1 d . . . . .
O28 O 0.2135(4) -0.3801(3) 0.64238(17) 0.0508(12) Uani 1 1 d . . . . .
H28 H 0.124(7) -0.327(7) 0.672(4) 0.09(3) Uiso 1 1 d . . . . .
C01P C 0.4368(3) -0.2160(3) 1.01451(16) 0.0254(9) Uani 1 1 d . . . . .
C01S C 0.4611(3) 0.0127(3) 0.69566(15) 0.0203(8) Uani 1 1 d . . . . .
C01T C 0.5914(3) -0.0193(3) 0.78583(18) 0.0282(9) Uani 1 1 d . . . . .
C01V C 0.2043(3) 0.0348(3) 0.87439(15) 0.0190(8) Uani 1 1 d . . . . .
H01V H 0.170190 0.019037 0.907462 0.023 Uiso 1 1 calc R U . . .
C01Y C 0.1388(3) -0.1654(3) 0.90210(19) 0.0288(10) Uani 1 1 d . . . . .
C02C C 0.3763(3) 0.2704(3) 0.78718(16) 0.0233(8) Uani 1 1 d . . . . .
C02E C 0.1737(3) 0.0401(3) 0.65775(15) 0.0204(8) Uani 1 1 d . . . . .
H02E H 0.203218 0.016094 0.690476 0.024 Uiso 1 1 calc R U . . .
C02F C 0.1921(4) -0.2584(3) 0.67391(17) 0.0305(10) Uani 1 1 d . . . . .
C02M C 0.2932(3) -0.0338(2) 0.87905(15) 0.0176(7) Uani 1 1 d . . . . .
C02O C 0.2719(3) -0.1454(3) 0.62897(16) 0.0225(8) Uani 1 1 d . . . . .
C02Q C 0.2899(3) 0.1538(3) 0.83397(16) 0.0201(8) Uani 1 1 d . . . . .
H02Q H 0.317060 0.124582 0.810339 0.024 Uiso 1 1 calc R U . . .
C02R C 0.2389(4) 0.0620(4) 0.49097(19) 0.0347(11) Uani 1 1 d . . . . .
C02U C 0.4123(3) 0.0036(3) 0.65617(14) 0.0194(8) Uani 1 1 d . . . . .
C02W C 0.2125(3) -0.1791(3) 0.66719(16) 0.0249(9) Uani 1 1 d . . . . .
H02W H 0.184806 -0.147476 0.689512 0.030 Uiso 1 1 calc R U . . .
C02Y C -0.1014(4) -0.0936(3) 0.8496(2) 0.0345(11) Uani 1 1 d . . . . .
C03P C 0.0860(3) 0.2284(3) 0.68725(15) 0.0228(9) Uani 1 1 d . . . . .
C03C C 0.3216(3) -0.0726(3) 0.84065(15) 0.0200(8) Uani 1 1 d . . . . .
H03 H 0.287867 -0.051889 0.809083 0.024 Uiso 1 1 calc R U . . .
C03E C 0.4013(3) -0.3153(3) 0.85695(18) 0.0265(9) Uani 1 1 d . . . . .
H03E H 0.378250 -0.290928 0.883411 0.032 Uiso 1 1 calc R U . . .
C03G C 0.1641(3) 0.0412(3) 0.57070(15) 0.0232(9) Uani 1 1 d . . . . .
C03J C 0.0212(3) 0.0189(3) 0.75976(16) 0.0234(9) Uani 1 1 d . . . . .
C03L C 0.1087(4) 0.3695(4) 0.9170(2) 0.0402(12) Uani 1 1 d . . . . .
H03F H 0.149873 0.403339 0.894675 0.060 Uiso 1 1 calc R U . . .
H03G H 0.080121 0.397424 0.942373 0.060 Uiso 1 1 calc R U . . .
H03H H 0.058878 0.363233 0.896445 0.060 Uiso 1 1 calc R U . . .
C03N C 0.2279(3) 0.1195(3) 0.87018(16) 0.0220(8) Uani 1 1 d . . . . .
C03O C 0.4227(3) -0.1299(3) 0.93097(15) 0.0196(8) Uani 1 1 d . . . . .
C03R C 0.0951(3) 0.1062(3) 0.65145(16) 0.0224(8) Uani 1 1 d . . . . .
C03U C 0.4245(3) -0.1142(2) 0.75254(15) 0.0191(8) Uani 1 1 d . . . . .
C03V C 0.2403(4) 0.3677(3) 0.59914(18) 0.0337(11) Uani 1 1 d . . . . .
C03W C 0.4307(3) -0.2616(3) 0.81035(16) 0.0234(8) Uani 1 1 d . . . . .
C04B C 0.3136(3) 0.2304(3) 0.83122(16) 0.0217(8) Uani 1 1 d . . . . .
C04E C 0.3778(3) 0.0240(3) 0.97106(18) 0.0256(9) Uani 1 1 d . . . . .
C04F C 0.4040(4) -0.3976(3) 0.86578(19) 0.0323(10) Uani 1 1 d . . . . .
C04I C 0.4698(4) 0.2797(3) 0.80690(19) 0.0301(10) Uani 1 1 d . . . . .
H04D H 0.508316 0.302707 0.777788 0.045 Uiso 1 1 calc R U . . .
H04E H 0.504081 0.224718 0.827119 0.045 Uiso 1 1 calc R U . . .
H04F H 0.456474 0.317753 0.828335 0.045 Uiso 1 1 calc R U . . .
C04L C 0.3466(3) -0.0619(3) 0.92357(15) 0.0196(8) Uani 1 1 d . . . . .
C04M C 0.1679(4) 0.2814(3) 0.9449(2) 0.0319(10) Uani 1 1 d . . . . .
C04S C 0.1861(5) 0.4409(3) 0.5570(2) 0.0411(13) Uani 1 1 d . . . . .
H04G H 0.229075 0.459107 0.529072 0.062 Uiso 1 1 calc R U . . .
H04H H 0.159794 0.487609 0.570988 0.062 Uiso 1 1 calc R U . . .
H04I H 0.134764 0.422982 0.544079 0.062 Uiso 1 1 calc R U . . .
C04T C 0.0707(3) 0.0839(3) 0.74700(16) 0.0200(8) Uani 1 1 d . . . . .
C04U C 0.4360(5) -0.4354(3) 0.8236(2) 0.0385(12) Uani 1 1 d . . . . .
C04W C 0.3972(3) -0.1401(3) 0.84684(14) 0.0188(8) Uani 1 1 d . . . . .
C04Z C 0.1323(4) -0.2955(3) 0.72087(19) 0.0348(11) Uani 1 1 d . . . . .
C05A C 0.4672(4) -0.3003(3) 0.77116(18) 0.0280(9) Uani 1 1 d . . . . .
H05C H 0.488631 -0.266291 0.740360 0.034 Uiso 1 1 calc R U . . .
C05C C 0.2759(3) 0.2700(3) 0.86841(17) 0.0247(9) Uani 1 1 d . . . . .
C05E C 0.4648(3) -0.0444(3) 0.74444(15) 0.0195(8) Uani 1 1 d . . . . .
C05F C 0.5722(4) 0.0948(3) 0.65683(19) 0.0329(11) Uani 1 1 d . . . . .
C05H C -0.0278(4) 0.1063(4) 0.50513(19) 0.0362(12) Uani 1 1 d . . . . .
C05I C 0.1197(4) 0.3886(3) 0.67075(17) 0.0275(9) Uani 1 1 d . . . . .
C05J C 0.1707(4) 0.3373(3) 0.64259(17) 0.0277(9) Uani 1 1 d . . . . .
C05K C 0.1420(4) -0.2092(4) 0.9588(2) 0.0384(12) Uani 1 1 d . . . . .
H05D H 0.126486 -0.264528 0.964857 0.058 Uiso 1 1 calc R U . . .
H05E H 0.096030 -0.175732 0.976132 0.058 Uiso 1 1 calc R U . . .
H05F H 0.205418 -0.215743 0.972147 0.058 Uiso 1 1 calc R U . . .
C05P C 0.0427(4) -0.3144(4) 0.7034(2) 0.0419(13) Uani 1 1 d . . . . .
H05G H -0.000716 -0.261581 0.687039 0.063 Uiso 1 1 calc R U . . .
H05H H 0.012119 -0.346684 0.733093 0.063 Uiso 1 1 calc R U . . .
H05I H 0.059368 -0.346910 0.678917 0.063 Uiso 1 1 calc R U . . .
C05Q C 0.6085(4) 0.0114(4) 0.8299(2) 0.0389(12) Uani 1 1 d . . . . .
H05J H 0.587124 0.072439 0.820636 0.058 Uiso 1 1 calc R U . . .
H05K H 0.676114 -0.003323 0.838138 0.058 Uiso 1 1 calc R U . . .
H05L H 0.573485 -0.014870 0.859717 0.058 Uiso 1 1 calc R U . . .
C05R C 0.0380(4) 0.2805(3) 0.71483(18) 0.0291(10) Uani 1 1 d . . . . .
H05R H -0.007577 0.260621 0.738952 0.035 Uiso 1 1 calc R U . . .
C05S C 0.5476(6) -0.3597(4) 0.6880(3) 0.0533(17) Uani 1 1 d . . . . .
H05M H 0.565102 -0.386120 0.660575 0.080 Uiso 1 1 calc R U . . .
H05N H 0.602335 -0.341656 0.697419 0.080 Uiso 1 1 calc R U . . .
H05O H 0.496068 -0.310953 0.676122 0.080 Uiso 1 1 calc R U . . .
C05T C 0.0968(5) -0.2330(4) 0.7513(2) 0.0448(14) Uani 1 1 d . . . . .
H05P H 0.051016 -0.185626 0.730516 0.067 Uiso 1 1 calc R U . . .
H05Q H 0.150174 -0.212658 0.760204 0.067 Uiso 1 1 calc R U . . .
H05S H 0.066529 -0.260769 0.782633 0.067 Uiso 1 1 calc R U . . .
C05Y C 0.0852(3) 0.1064(3) 0.56332(16) 0.0253(9) Uani 1 1 d . . . . .
C05Z C 0.4576(4) 0.1243(4) 0.52639(19) 0.0370(12) Uani 1 1 d . . . . .
H05T H 0.479385 0.109213 0.495208 0.055 Uiso 1 1 calc R U . . .
H05U H 0.500918 0.155211 0.535302 0.055 Uiso 1 1 calc R U . . .
H05V H 0.394141 0.159616 0.520582 0.055 Uiso 1 1 calc R U . . .
C06C C 0.3070(4) -0.1907(3) 0.59458(17) 0.0292(10) Uani 1 1 d . . . . .
H06D H 0.347254 -0.167850 0.568058 0.035 Uiso 1 1 calc R U . . .
C06D C 0.2131(3) 0.2364(3) 0.90592(17) 0.0262(9) Uani 1 1 d . . . . .
C06G C -0.0525(5) 0.1377(4) 0.4491(2) 0.0458(14) Uani 1 1 d . . . . .
H06E H -0.029014 0.189308 0.433568 0.069 Uiso 1 1 calc R U . . .
H06F H -0.121265 0.149365 0.444839 0.069 Uiso 1 1 calc R U . . .
H06G H -0.023488 0.095081 0.432480 0.069 Uiso 1 1 calc R U . . .
C06J C 0.5148(5) -0.4241(4) 0.7356(3) 0.0493(15) Uani 1 1 d . . . . .
C06K C 0.2661(5) 0.0224(4) 0.4491(2) 0.0424(13) Uani 1 1 d . . . . .
H06H H 0.219459 -0.010342 0.446444 0.064 Uiso 1 1 calc R U . . .
H06I H 0.328379 -0.014677 0.456708 0.064 Uiso 1 1 calc R U . . .
H06J H 0.268239 0.066104 0.416724 0.064 Uiso 1 1 calc R U . . .
C06N C 0.2435(4) 0.2916(4) 0.9789(2) 0.0377(12) Uani 1 1 d . . . . .
H06K H 0.283195 0.328351 0.957774 0.057 Uiso 1 1 calc R U . . .
H06L H 0.282822 0.236515 0.995310 0.057 Uiso 1 1 calc R U . . .
H06M H 0.212683 0.316258 1.005197 0.057 Uiso 1 1 calc R U . . .
C06P C 0.2304(4) -0.3015(3) 0.6382(2) 0.0346(11) Uani 1 1 d . . . . .
C06Q C 0.0856(3) -0.0298(3) 0.84480(16) 0.0205(8) Uani 1 1 d . . . . .
C06S C 0.0536(4) 0.3613(3) 0.70872(19) 0.0299(10) Uani 1 1 d . . . . .
C06U C 0.0672(5) 0.4423(4) 0.7701(2) 0.0401(12) Uani 1 1 d . . . . .
H06N H 0.112668 0.469383 0.746932 0.060 Uiso 1 1 calc R U . . .
H06O H 0.100932 0.392215 0.795418 0.060 Uiso 1 1 calc R U . . .
H06P H 0.031349 0.481416 0.787563 0.060 Uiso 1 1 calc R U . . .
C06W C 0.2099(3) 0.0085(3) 0.61807(15) 0.0218(8) Uani 1 1 d . . . . .
C07C C 0.1930(5) -0.3750(4) 0.7573(2) 0.0428(13) Uani 1 1 d . . . . .
H07C H 0.223391 -0.412959 0.737657 0.064 Uiso 1 1 calc R U . . .
H07D H 0.152542 -0.403489 0.783412 0.064 Uiso 1 1 calc R U . . .
H07E H 0.241446 -0.359011 0.773872 0.064 Uiso 1 1 calc R U . . .
C07D C 0.6079(6) 0.1696(5) 0.6587(3) 0.066(2) Uani 1 1 d . . . . .
H07F H 0.650975 0.184188 0.630129 0.099 Uiso 1 1 calc R U . . .
H07G H 0.641540 0.157035 0.691075 0.099 Uiso 1 1 calc R U . . .
H07H H 0.554604 0.216882 0.655956 0.099 Uiso 1 1 calc R U . . .
C07G C -0.0005(5) 0.4171(3) 0.7393(2) 0.0408(13) Uani 1 1 d . . . . .
C07H C 0.6006(4) -0.2446(3) 0.8817(2) 0.0340(11) Uani 1 1 d . . . . .
C07K C 0.3480(4) 0.0486(4) 1.0191(2) 0.0355(11) Uani 1 1 d . . . . .
H07I H 0.374741 0.096719 1.019403 0.053 Uiso 1 1 calc R U . . .
H07J H 0.370917 0.001343 1.049088 0.053 Uiso 1 1 calc R U . . .
H07K H 0.278969 0.063816 1.019933 0.053 Uiso 1 1 calc R U . . .
C07P C 0.4220(3) -0.1770(3) 0.80357(15) 0.0214(8) Uani 1 1 d . . . . .
C07Q C -0.1531(5) -0.1614(4) 0.8536(3) 0.0523(17) Uani 1 1 d . . . . .
H07L H -0.208661 -0.139443 0.830912 0.078 Uiso 1 1 calc R U . . .
H07M H -0.173332 -0.182317 0.888934 0.078 Uiso 1 1 calc R U . . .
H07N H -0.111735 -0.207234 0.843445 0.078 Uiso 1 1 calc R U . . .
C07T C 0.2789(6) -0.4763(5) 0.9052(3) 0.0595(19) Uani 1 1 d . . . . .
H07O H 0.228983 -0.426097 0.893505 0.089 Uiso 1 1 calc R U . . .
H07P H 0.259371 -0.513551 0.936871 0.089 Uiso 1 1 calc R U . . .
H07Q H 0.290313 -0.505556 0.878869 0.089 Uiso 1 1 calc R U . . .
C07U C 0.4553(4) 0.0468(3) 0.56900(17) 0.0286(10) Uani 1 1 d . . . . .
C07W C -0.0653(7) 0.3710(5) 0.7792(3) 0.064(2) Uani 1 1 d . . . . .
H07R H -0.107036 0.348805 0.762069 0.096 Uiso 1 1 calc R U . . .
H07S H -0.103331 0.410347 0.795899 0.096 Uiso 1 1 calc R U . . .
H07T H -0.026599 0.324757 0.804915 0.096 Uiso 1 1 calc R U . . .
C07X C 0.0999(5) 0.2342(4) 0.9808(2) 0.0429(13) Uani 1 1 d . . . . .
H07U H 0.044814 0.234918 0.961203 0.064 Uiso 1 1 calc R U . . .
H07V H 0.079340 0.261340 1.007576 0.064 Uiso 1 1 calc R U . . .
H07W H 0.132044 0.176008 0.996457 0.064 Uiso 1 1 calc R U . . .
C07Y C -0.0884(6) 0.3522(4) 0.5713(3) 0.0577(19) Uani 1 1 d . . . . .
H07X H -0.111540 0.386937 0.537151 0.086 Uiso 1 1 calc R U . . .
H07Y H -0.066285 0.386828 0.589285 0.086 Uiso 1 1 calc R U . . .
H07Z H -0.139566 0.327880 0.590639 0.086 Uiso 1 1 calc R U . . .
C08F C 0.4475(8) -0.5261(5) 0.9400(3) 0.083(3) Uani 1 1 d . . . . .
H08D H 0.458349 -0.565612 0.919530 0.125 Uiso 1 1 calc R U . . .
H08E H 0.428778 -0.554269 0.974615 0.125 Uiso 1 1 calc R U . . .
H08F H 0.505702 -0.506340 0.941801 0.125 Uiso 1 1 calc R U . . .
C08L C 0.6587(4) -0.3311(4) 0.8995(3) 0.0477(15) Uani 1 1 d . . . . .
H08G H 0.628077 -0.369861 0.889232 0.071 Uiso 1 1 calc R U . . .
H08H H 0.664933 -0.348163 0.936869 0.071 Uiso 1 1 calc R U . . .
H08I H 0.721493 -0.332065 0.884192 0.071 Uiso 1 1 calc R U . . .
C08Q C 0.3686(5) -0.4509(3) 0.9150(2) 0.0423(14) Uani 1 1 d . . . . .
C08T C 0.6040(7) -0.4940(5) 0.7579(4) 0.079(3) Uani 1 1 d . . . . .
H08J H 0.633911 -0.517064 0.730748 0.118 Uiso 1 1 calc R U . . .
H08K H 0.584712 -0.538804 0.785503 0.118 Uiso 1 1 calc R U . . .
H08L H 0.648961 -0.469639 0.771314 0.118 Uiso 1 1 calc R U . . .
C08Y C -0.1203(5) 0.0353(6) 0.7158(3) 0.062(2) Uani 1 1 d . . . . .
C014 C 0.0564(3) 0.1454(3) 0.69319(16) 0.0234(8) Uani 1 1 d . . . . .
H014 H -0.013476 0.160535 0.687536 0.028 Uiso 1 1 calc R U . . .
C026 C 0.4728(4) -0.3827(3) 0.7758(2) 0.0371(12) Uani 1 1 d . . . . .
C029 C 0.1285(3) 0.0899(3) 0.78400(16) 0.0206(8) Uani 1 1 d . . . . .
H029 H 0.162769 0.133793 0.775733 0.025 Uiso 1 1 calc R U . . .
C030 C 0.1899(3) 0.1617(3) 0.90538(17) 0.0234(8) Uani 1 1 d . . . . .
H030 H 0.146553 0.138675 0.929884 0.028 Uiso 1 1 calc R U . . .
C033 C 0.0530(3) 0.1384(3) 0.60279(17) 0.0260(9) Uani 1 1 d . . . . .
C034 C 0.1379(3) 0.0335(3) 0.83292(15) 0.0198(8) Uani 1 1 d . . . . .
C037 C 0.3642(3) -0.0612(3) 0.66426(15) 0.0197(8) Uani 1 1 d . . . . .
C038 C 0.2982(3) -0.0620(3) 0.62294(15) 0.0215(8) Uani 1 1 d . . . . .
H038 H 0.332584 -0.048039 0.589838 0.026 Uiso 1 1 calc R U . . .
C039 C -0.0075(5) 0.2824(3) 0.56643(19) 0.0374(12) Uani 1 1 d . . . . .
C040 C 0.3216(4) 0.3563(3) 0.75529(18) 0.0330(11) Uani 1 1 d . . . . .
H04J H 0.361166 0.380925 0.727185 0.050 Uiso 1 1 calc R U . . .
H04K H 0.304700 0.393569 0.777082 0.050 Uiso 1 1 calc R U . . .
H04L H 0.264024 0.349261 0.741281 0.050 Uiso 1 1 calc R U . . .
C042 C 0.1531(3) 0.2564(3) 0.65228(17) 0.0241(8) Uani 1 1 d . . . . .
H042 H 0.187960 0.219893 0.634418 0.029 Uiso 1 1 calc R U . . .
C046 C 0.2855(5) -0.2678(3) 0.5975(2) 0.0382(12) Uani 1 1 d . . . . .
C049 C 0.4475(3) -0.1689(3) 0.89330(16) 0.0201(8) Uani 1 1 d . . . . .
C051 C 0.3210(4) 0.3947(4) 0.6188(2) 0.0385(12) Uani 1 1 d . . . . .
H05W H 0.359673 0.418417 0.589945 0.058 Uiso 1 1 calc R U . . .
H05X H 0.360005 0.345919 0.642756 0.058 Uiso 1 1 calc R U . . .
H05Y H 0.295516 0.436999 0.636290 0.058 Uiso 1 1 calc R U . . .
C055 C 0.3759(7) -0.2602(5) 0.5142(2) 0.060(2) Uani 1 1 d . . . . .
H05Z H 0.392573 -0.288194 0.487435 0.090 Uiso 1 1 calc R U . . .
H010 H 0.433631 -0.255043 0.529045 0.090 Uiso 1 1 calc R U . . .
H011 H 0.337209 -0.204232 0.499295 0.090 Uiso 1 1 calc R U . . .
C057 C 0.4900(4) -0.2364(4) 1.06329(18) 0.0354(11) Uani 1 1 d . . . . .
H012 H 0.554088 -0.267116 1.059911 0.053 Uiso 1 1 calc R U . . .
H013 H 0.457766 -0.271014 1.091106 0.053 Uiso 1 1 calc R U . . .
H015 H 0.493207 -0.184313 1.070935 0.053 Uiso 1 1 calc R U . . .
C061 C 0.0268(3) -0.0366(3) 0.80901(17) 0.0230(8) Uani 1 1 d . . . . .
C065 C 0.3203(6) -0.3117(4) 0.5559(2) 0.0517(18) Uani 1 1 d . . . . .
C073 C 0.2321(7) -0.3200(6) 0.5283(3) 0.069(2) Uani 1 1 d . . . . .
H016 H 0.228617 -0.283775 0.492886 0.104 Uiso 1 1 calc R U . . .
H017 H 0.174622 -0.303092 0.546310 0.104 Uiso 1 1 calc R U . . .
H018 H 0.237960 -0.378396 0.528341 0.104 Uiso 1 1 calc R U . . .
C074 C 0.2853(5) 0.2984(4) 0.5747(2) 0.0412(13) Uani 1 1 d . . . . .
H019 H 0.238306 0.290037 0.553209 0.062 Uiso 1 1 calc R U . . .
H01D H 0.307582 0.246035 0.601588 0.062 Uiso 1 1 calc R U . . .
H01E H 0.338709 0.314961 0.553560 0.062 Uiso 1 1 calc R U . . .
C075 C 0.4030(4) 0.2171(3) 0.75024(18) 0.0314(10) Uani 1 1 d . . . . .
H01F H 0.345901 0.214928 0.733459 0.047 Uiso 1 1 calc R U . . .
H01G H 0.434164 0.160142 0.769316 0.047 Uiso 1 1 calc R U . . .
H01H H 0.446104 0.242080 0.724348 0.047 Uiso 1 1 calc R U . . .
C078 C 0.3736(3) -0.1212(3) 0.71194(15) 0.0204(8) Uani 1 1 d . . . . .
H078 H 0.344969 -0.168303 0.717301 0.024 Uiso 1 1 calc R U . . .
C080 C -0.0633(5) 0.4947(4) 0.7036(3) 0.0516(16) Uani 1 1 d . . . . .
H08M H -0.024098 0.525121 0.677638 0.077 Uiso 1 1 calc R U . . .
H08N H -0.095642 0.531383 0.723577 0.077 Uiso 1 1 calc R U . . .
H08O H -0.110086 0.477072 0.686867 0.077 Uiso 1 1 calc R U . . .
C084 C 0.3474(7) -0.4022(4) 0.9553(2) 0.059(2) Uani 1 1 d . . . . .
H08P H 0.402690 -0.380123 0.959552 0.089 Uiso 1 1 calc R U . . .
H08Q H 0.332627 -0.439941 0.988029 0.089 Uiso 1 1 calc R U . . .
H08R H 0.293306 -0.355590 0.943769 0.089 Uiso 1 1 calc R U . . .
C085 C 0.3885(7) -0.3973(5) 0.5800(3) 0.070(2) Uani 1 1 d . . . . .
H08S H 0.410585 -0.424324 0.553294 0.104 Uiso 1 1 calc R U . . .
H08T H 0.355012 -0.433643 0.606157 0.104 Uiso 1 1 calc R U . . .
H08U H 0.442709 -0.387607 0.595692 0.104 Uiso 1 1 calc R U . . .
C087 C 0.4412(7) -0.4609(5) 0.7154(3) 0.064(2) Uani 1 1 d . . . . .
H08V H 0.392886 -0.415048 0.695267 0.096 Uiso 1 1 calc R U . . .
H08W H 0.411448 -0.495743 0.744331 0.096 Uiso 1 1 calc R U . . .
H08X H 0.472448 -0.495134 0.693776 0.096 Uiso 1 1 calc R U . . .
C093 C -0.1543(7) 0.0282(8) 0.6664(3) 0.090(3) Uani 1 1 d . . . . .
H09D H -0.183127 0.084055 0.644633 0.135 Uiso 1 1 calc R U . . .
H09E H -0.201014 -0.007660 0.673770 0.135 Uiso 1 1 calc R U . . .
H09F H -0.100636 0.003547 0.648571 0.135 Uiso 1 1 calc R U . . .
Cl1 Cl 0.00798(18) 0.35946(17) 0.42488(8) 0.0828(7) Uani 1 1 d . . . . .
Cl2 Cl 0.1977(3) 0.3838(3) 0.43266(11) 0.1285(15) Uani 1 1 d . . . . .
Cl3 Cl 0.15810(18) 0.26662(17) 0.38350(8) 0.0780(7) Uani 1 1 d . . . . .
C1CL C 0.1296(7) 0.3119(6) 0.4328(3) 0.066(2) Uani 1 1 d . . . . .
H08Y H 0.138982 0.266727 0.466192 0.080 Uiso 1 1 calc R U . . .
Cl4 Cl 0.17031(16) 0.1771(2) 0.27628(11) 0.0928(8) Uani 1 1 d . . . . .
Cl5 Cl 0.35312(14) 0.17023(11) 0.31713(7) 0.0560(4) Uani 1 1 d . . . . .
Cl6 Cl 0.2625(2) 0.31531(15) 0.23654(9) 0.0882(8) Uani 1 1 d . . . . .
C2CL C 0.2799(6) 0.2064(5) 0.2618(3) 0.065(2) Uani 1 1 d . . . . .
H08Z H 0.311380 0.180086 0.235457 0.078 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
C3CL Cl9 1.72(3) . ?
C3CL Cl8 1.84(3) . ?
C3CL Cl7 2.11(3) . ?
C3CL H3CL 1.0000 . ?
C01 C02 1.641(13) . ?
C01 H01A 0.9800 . ?
C01 H01B 0.9800 . ?
C01 H01C 0.9800 . ?
C02 C03 1.71(2) . ?
C02 H02A 0.9900 . ?
C02 H02B 0.9900 . ?
C03 C04 1.93(2) . ?
C03 H03A 0.9900 . ?
C03 H03B 0.9900 . ?
C04 C05 1.539(13) . ?
C04 H04A 0.9900 . ?
C04 H04B 0.9900 . ?
C05 C06 1.596(13) . ?
C05 H05A 0.9900 . ?
C05 H05B 0.9900 . ?
C06 H06A 0.9800 . ?
C06 H06B 0.9800 . ?
C06 H06C 0.9800 . ?
O1 C04U 1.253(7) . ?
O2 C07H 1.359(6) . ?
O2 C049 1.392(5) . ?
O3 C07H 1.197(6) . ?
O4 C01P 1.368(5) . ?
O4 C03O 1.385(5) . ?
O5 C01P 1.190(6) . ?
O6 C04L 1.388(5) . ?
O6 C04E 1.395(5) . ?
O7 C04E 1.177(6) . ?
O8 C05C 1.372(5) . ?
O9 C01Y 1.390(6) . ?
O9 C06Q 1.394(5) . ?
O10 C01Y 1.175(7) . ?
O11 C01T 1.364(5) . ?
O11 C05E 1.390(5) . ?
O12 C01T 1.197(6) . ?
O13 C05F 1.365(6) . ?
O13 C01S 1.397(5) . ?
O14 C05F 1.192(7) . ?
O15 C07U 1.386(6) . ?
O15 C02U 1.393(5) . ?
O16 C07U 1.184(6) . ?
O17 C03G 1.378(6) . ?
O17 C02R 1.386(6) . ?
O18 C02R 1.197(7) . ?
O19 C05H 1.369(6) . ?
O19 C05Y 1.390(5) . ?
O20 C05H 1.193(7) . ?
O21 C039 1.381(6) . ?
O21 C033 1.404(6) . ?
O22 C039 1.187(8) . ?
O23 C05I 1.380(6) . ?
O23 H23O 0.74(6) . ?
O24 C08Y 1.324(8) . ?
O24 C03J 1.389(5) . ?
O25 C08Y 1.231(11) . ?
O26 C02Y 1.363(6) . ?
O26 C061 1.389(5) . ?
O27 C02Y 1.198(8) . ?
O28 C06P 1.383(6) . ?
C01P C057 1.489(6) . ?
C01S C02U 1.385(6) . ?
C01S C05E 1.397(6) . ?
C01T C05Q 1.499(7) . ?
C01V C03N 1.523(6) . ?
C01V C02M 1.530(6) . ?
C01V C034 1.534(6) . ?
C01V H01V 1.0000 . ?
C01Y C05K 1.508(7) . ?
C02C C075 1.533(7) . ?
C02C C040 1.538(6) . ?
C02C C04I 1.539(6) . ?
C02C C04B 1.551(6) . ?
C02E C06W 1.381(6) . ?
C02E C03R 1.403(6) . ?
C02E H02E 0.9500 . ?
C02F C02W 1.400(6) . ?
C02F C06P 1.414(8) . ?
C02F C04Z 1.561(7) . ?
C02M C04L 1.383(5) . ?
C02M C03C 1.400(6) . ?
C02O C02W 1.386(6) . ?
C02O C06C 1.397(7) . ?
C02O C038 1.510(6) . ?
C02Q C03N 1.384(6) . ?
C02Q C04B 1.398(6) . ?
C02Q H02Q 0.9500 . ?
C02R C06K 1.489(8) . ?
C02U C037 1.385(5) . ?
C02W H02W 0.9500 . ?
C02Y C07Q 1.480(7) . ?
C03P C042 1.384(6) . ?
C03P C05R 1.387(7) . ?
C03P C014 1.524(6) . ?
C03C C04W 1.389(6) . ?
C03C H03 0.9500 . ?
C03E C04F 1.343(7) . ?
C03E C03W 1.437(6) . ?
C03E H03E 0.9500 . ?
C03G C05Y 1.393(7) . ?
C03G C06W 1.393(5) . ?
C03J C061 1.395(6) . ?
C03J C04T 1.395(6) . ?
C03L C04M 1.557(8) . ?
C03L H03F 0.9800 . ?
C03L H03G 0.9800 . ?
C03L H03H 0.9800 . ?
C03N C030 1.391(7) . ?
C03O C049 1.377(6) . ?
C03O C04L 1.396(6) . ?
C03R C033 1.399(6) . ?
C03R C014 1.513(7) . ?
C03U C05E 1.389(6) . ?
C03U C078 1.412(5) . ?
C03U C07P 1.492(5) . ?
C03V C051 1.519(8) . ?
C03V C04S 1.529(8) . ?
C03V C074 1.539(8) . ?
C03V C05J 1.558(7) . ?
C03W C07P 1.378(6) . ?
C03W C05A 1.440(7) . ?
C04B C05C 1.408(7) . ?
C04E C07K 1.509(7) . ?
C04F C04U 1.490(8) . ?
C04F C08Q 1.518(7) . ?
C04I H04D 0.9800 . ?
C04I H04E 0.9800 . ?
C04I H04F 0.9800 . ?
C04M C07X 1.532(8) . ?
C04M C06D 1.534(7) . ?
C04M C06N 1.542(8) . ?
C04S H04G 0.9800 . ?
C04S H04H 0.9800 . ?
C04S H04I 0.9800 . ?
C04T C029 1.387(6) . ?
C04T C014 1.530(6) . ?
C04U C026 1.494(8) . ?
C04W C049 1.403(5) . ?
C04W C07P 1.491(6) . ?
C04Z C05T 1.529(8) . ?
C04Z C05P 1.533(8) . ?
C04Z C07C 1.549(8) . ?
C05A C026 1.357(7) . ?
C05A H05C 0.9500 . ?
C05C C06D 1.408(7) . ?
C05F C07D 1.488(8) . ?
C05H C06G 1.502(7) . ?
C05I C05J 1.404(8) . ?
C05I C06S 1.419(7) . ?
C05J C042 1.402(6) . ?
C05K H05D 0.9800 . ?
C05K H05E 0.9800 . ?
C05K H05F 0.9800 . ?
C05P H28 1.44(10) . ?
C05P H05G 0.9800 . ?
C05P H05H 0.9800 . ?
C05P H05I 0.9800 . ?
C05Q H05J 0.9800 . ?
C05Q H05K 0.9800 . ?
C05Q H05L 0.9800 . ?
C05R C06S 1.402(6) . ?
C05R H05R 0.9500 . ?
C05S C06J 1.561(9) . ?
C05S H05M 0.9800 . ?
C05S H05N 0.9800 . ?
C05S H05O 0.9800 . ?
C05T H05P 0.9800 . ?
C05T H05Q 0.9800 . ?
C05T H05S 0.9800 . ?
C05Y C033 1.367(7) . ?
C05Z C07U 1.488(7) . ?
C05Z H05T 0.9800 . ?
C05Z H05U 0.9800 . ?
C05Z H05V 0.9800 . ?
C06C C046 1.393(7) . ?
C06C H06D 0.9500 . ?
C06D C030 1.387(6) . ?
C06G H06E 0.9800 . ?
C06G H06F 0.9800 . ?
C06G H06G 0.9800 . ?
C06J C026 1.513(8) . ?
C06J C087 1.544(11) . ?
C06J C08T 1.571(11) . ?
C06K H06H 0.9800 . ?
C06K H06I 0.9800 . ?
C06K H06J 0.9800 . ?
C06N H06K 0.9800 . ?
C06N H06L 0.9800 . ?
C06N H06M 0.9800 . ?
C06P C046 1.388(7) . ?
C06Q C061 1.377(6) . ?
C06Q C034 1.398(5) . ?
C06S C07G 1.519(8) . ?
C06U C07G 1.526(9) . ?
C06U H06N 0.9800 . ?
C06U H06O 0.9800 . ?
C06U H06P 0.9800 . ?
C06W C038 1.542(6) . ?
C07C H07C 0.9800 . ?
C07C H07D 0.9800 . ?
C07C H07E 0.9800 . ?
C07D H07F 0.9800 . ?
C07D H07G 0.9800 . ?
C07D H07H 0.9800 . ?
C07G C080 1.536(9) . ?
C07G C07W 1.544(9) . ?
C07H C08L 1.490(8) . ?
C07K H07I 0.9800 . ?
C07K H07J 0.9800 . ?
C07K H07K 0.9800 . ?
C07Q H07L 0.9800 . ?
C07Q H07M 0.9800 . ?
C07Q H07N 0.9800 . ?
C07T C08Q 1.512(10) . ?
C07T H07O 0.9800 . ?
C07T H07P 0.9800 . ?
C07T H07Q 0.9800 . ?
C07W H07R 0.9800 . ?
C07W H07S 0.9800 . ?
C07W H07T 0.9800 . ?
C07X H07U 0.9800 . ?
C07X H07V 0.9800 . ?
C07X H07W 0.9800 . ?
C07Y C039 1.516(9) . ?
C07Y H07X 0.9800 . ?
C07Y H07Y 0.9800 . ?
C07Y H07Z 0.9800 . ?
C08F C08Q 1.540(10) . ?
C08F H08D 0.9800 . ?
C08F H08E 0.9800 . ?
C08F H08F 0.9800 . ?
C08L H08G 0.9800 . ?
C08L H08H 0.9800 . ?
C08L H08I 0.9800 . ?
C08Q C084 1.548(9) . ?
C08T H08J 0.9800 . ?
C08T H08K 0.9800 . ?
C08T H08L 0.9800 . ?
C08Y C093 1.510(11) . ?
C014 H014 1.0000 . ?
C029 C034 1.393(5) . ?
C029 H029 0.9500 . ?
C030 H030 0.9500 . ?
C037 C078 1.393(5) . ?
C037 C038 1.523(5) . ?
C038 H038 1.0000 . ?
C040 H04J 0.9800 . ?
C040 H04K 0.9800 . ?
C040 H04L 0.9800 . ?
C042 H042 0.9500 . ?
C046 C065 1.549(8) . ?
C051 H05W 0.9800 . ?
C051 H05X 0.9800 . ?
C051 H05Y 0.9800 . ?
C055 C065 1.527(8) . ?
C055 H05Z 0.9800 . ?
C055 H010 0.9800 . ?
C055 H011 0.9800 . ?
C057 H012 0.9800 . ?
C057 H013 0.9800 . ?
C057 H015 0.9800 . ?
C065 C085 1.561(12) . ?
C065 C073 1.571(12) . ?
C073 H016 0.9800 . ?
C073 H017 0.9800 . ?
C073 H018 0.9800 . ?
C074 H019 0.9800 . ?
C074 H01D 0.9800 . ?
C074 H01E 0.9800 . ?
C075 H01F 0.9800 . ?
C075 H01G 0.9800 . ?
C075 H01H 0.9800 . ?
C078 H078 0.9500 . ?
C080 H08M 0.9800 . ?
C080 H08N 0.9800 . ?
C080 H08O 0.9800 . ?
C084 H08P 0.9800 . ?
C084 H08Q 0.9800 . ?
C084 H08R 0.9800 . ?
C085 H08S 0.9800 . ?
C085 H08T 0.9800 . ?
C085 H08U 0.9800 . ?
C087 H08V 0.9800 . ?
C087 H08W 0.9800 . ?
C087 H08X 0.9800 . ?
C093 H09D 0.9800 . ?
C093 H09E 0.9800 . ?
C093 H09F 0.9800 . ?
Cl1 C1CL 1.773(10) . ?
Cl2 C1CL 1.727(10) . ?
Cl3 C1CL 1.734(9) . ?
C1CL H08Y 1.0000 . ?
Cl4 C2CL 1.755(10) . ?
Cl5 C2CL 1.771(9) . ?
Cl6 C2CL 1.748(9) . ?
C2CL H08Z 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl9 C3CL Cl8 113.9(9) . . ?
Cl9 C3CL Cl7 120.2(9) . . ?
Cl8 C3CL Cl7 91.8(17) . . ?
Cl9 C3CL H3CL 109.9 . . ?
Cl8 C3CL H3CL 109.9 . . ?
Cl7 C3CL H3CL 109.9 . . ?
C02 C01 H01A 109.5 . . ?
C02 C01 H01B 109.5 . . ?
H01A C01 H01B 109.5 . . ?
C02 C01 H01C 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
C01 C02 C03 108.0(11) . . ?
C01 C02 H02A 110.1 . . ?
C03 C02 H02A 110.1 . . ?
C01 C02 H02B 110.1 . . ?
C03 C02 H02B 110.1 . . ?
H02A C02 H02B 108.4 . . ?
C02 C03 C04 88.9(13) . . ?
C02 C03 H03A 113.8 . . ?
C04 C03 H03A 113.8 . . ?
C02 C03 H03B 113.8 . . ?
C04 C03 H03B 113.8 . . ?
H03A C03 H03B 111.1 . . ?
C05 C04 C03 96.1(9) . . ?
C05 C04 H04A 112.5 . . ?
C03 C04 H04A 112.5 . . ?
C05 C04 H04B 112.5 . . ?
C03 C04 H04B 112.5 . . ?
H04A C04 H04B 110.1 . . ?
C04 C05 C06 100.4(7) . . ?
C04 C05 H05A 111.7 . . ?
C06 C05 H05A 111.7 . . ?
C04 C05 H05B 111.7 . . ?
C06 C05 H05B 111.7 . . ?
H05A C05 H05B 109.5 . . ?
C05 C06 H06A 109.5 . . ?
C05 C06 H06B 109.5 . . ?
H06A C06 H06B 109.5 . . ?
C05 C06 H06C 109.5 . . ?
H06A C06 H06C 109.5 . . ?
H06B C06 H06C 109.5 . . ?
C07H O2 C049 119.6(4) . . ?
C01P O4 C03O 114.5(3) . . ?
C04L O6 C04E 114.8(3) . . ?
C01Y O9 C06Q 117.1(4) . . ?
C01T O11 C05E 119.6(4) . . ?
C05F O13 C01S 117.4(4) . . ?
C07U O15 C02U 117.1(4) . . ?
C03G O17 C02R 116.3(4) . . ?
C05H O19 C05Y 116.4(4) . . ?
C039 O21 C033 115.2(4) . . ?
C05I O23 H23O 102(5) . . ?
C08Y O24 C03J 120.5(5) . . ?
C02Y O26 C061 117.4(4) . . ?
O5 C01P O4 122.6(4) . . ?
O5 C01P C057 127.0(4) . . ?
O4 C01P C057 110.3(4) . . ?
C02U C01S C05E 120.8(4) . . ?
C02U C01S O13 121.1(4) . . ?
C05E C01S O13 117.7(3) . . ?
O12 C01T O11 123.9(4) . . ?
O12 C01T C05Q 126.5(5) . . ?
O11 C01T C05Q 109.6(4) . . ?
C03N C01V C02M 111.8(3) . . ?
C03N C01V C034 116.0(3) . . ?
C02M C01V C034 110.4(3) . . ?
C03N C01V H01V 106.0 . . ?
C02M C01V H01V 106.0 . . ?
C034 C01V H01V 106.0 . . ?
O10 C01Y O9 123.2(4) . . ?
O10 C01Y C05K 128.9(5) . . ?
O9 C01Y C05K 107.9(5) . . ?
C075 C02C C040 106.4(4) . . ?
C075 C02C C04I 106.3(4) . . ?
C040 C02C C04I 110.1(4) . . ?
C075 C02C C04B 111.7(4) . . ?
C040 C02C C04B 109.8(4) . . ?
C04I C02C C04B 112.3(3) . . ?
C06W C02E C03R 122.4(4) . . ?
C06W C02E H02E 118.8 . . ?
C03R C02E H02E 118.8 . . ?
C02W C02F C06P 117.3(4) . . ?
C02W C02F C04Z 119.0(4) . . ?
C06P C02F C04Z 123.7(4) . . ?
C04L C02M C03C 117.6(4) . . ?
C04L C02M C01V 119.5(4) . . ?
C03C C02M C01V 122.8(3) . . ?
C02W C02O C06C 118.0(4) . . ?
C02W C02O C038 122.6(4) . . ?
C06C C02O C038 119.4(4) . . ?
C03N C02Q C04B 121.8(4) . . ?
C03N C02Q H02Q 119.1 . . ?
C04B C02Q H02Q 119.1 . . ?
O18 C02R O17 121.5(5) . . ?
O18 C02R C06K 127.9(5) . . ?
O17 C02R C06K 110.5(5) . . ?
C01S C02U C037 120.9(3) . . ?
C01S C02U O15 116.6(3) . . ?
C037 C02U O15 122.2(4) . . ?
C02O C02W C02F 122.0(4) . . ?
C02O C02W H02W 119.0 . . ?
C02F C02W H02W 119.0 . . ?
O27 C02Y O26 123.1(5) . . ?
O27 C02Y C07Q 125.3(5) . . ?
O26 C02Y C07Q 111.5(5) . . ?
C042 C03P C05R 119.1(4) . . ?
C042 C03P C014 122.3(4) . . ?
C05R C03P C014 118.4(4) . . ?
C04W C03C C02M 122.7(4) . . ?
C04W C03C H03 118.7 . . ?
C02M C03C H03 118.7 . . ?
C04F C03E C03W 124.7(5) . . ?
C04F C03E H03E 117.6 . . ?
C03W C03E H03E 117.6 . . ?
O17 C03G C05Y 118.8(4) . . ?
O17 C03G C06W 120.9(4) . . ?
C05Y C03G C06W 120.3(4) . . ?
O24 C03J C061 119.9(4) . . ?
O24 C03J C04T 119.0(4) . . ?
C061 C03J C04T 120.9(4) . . ?
C04M C03L H03F 109.5 . . ?
C04M C03L H03G 109.5 . . ?
H03F C03L H03G 109.5 . . ?
C04M C03L H03H 109.5 . . ?
H03F C03L H03H 109.5 . . ?
H03G C03L H03H 109.5 . . ?
C02Q C03N C030 118.9(4) . . ?
C02Q C03N C01V 122.0(4) . . ?
C030 C03N C01V 119.1(4) . . ?
C049 C03O O4 120.7(4) . . ?
C049 C03O C04L 120.4(4) . . ?
O4 C03O C04L 118.9(4) . . ?
C033 C03R C02E 116.7(4) . . ?
C033 C03R C014 119.4(4) . . ?
C02E C03R C014 123.9(4) . . ?
C05E C03U C078 118.4(4) . . ?
C05E C03U C07P 123.5(3) . . ?
C078 C03U C07P 117.7(4) . . ?
C051 C03V C04S 109.8(4) . . ?
C051 C03V C074 106.6(5) . . ?
C04S C03V C074 107.5(4) . . ?
C051 C03V C05J 111.8(4) . . ?
C04S C03V C05J 109.1(5) . . ?
C074 C03V C05J 112.0(4) . . ?
C07P C03W C03E 121.0(4) . . ?
C07P C03W C05A 122.2(4) . . ?
C03E C03W C05A 116.7(4) . . ?
C02Q C04B C05C 117.6(4) . . ?
C02Q C04B C02C 120.1(4) . . ?
C05C C04B C02C 122.2(4) . . ?
O7 C04E O6 123.3(4) . . ?
O7 C04E C07K 127.7(4) . . ?
O6 C04E C07K 109.0(4) . . ?
C03E C04F C04U 117.8(4) . . ?
C03E C04F C08Q 122.6(5) . . ?
C04U C04F C08Q 119.4(4) . . ?
C02C C04I H04D 109.5 . . ?
C02C C04I H04E 109.5 . . ?
H04D C04I H04E 109.5 . . ?
C02C C04I H04F 109.5 . . ?
H04D C04I H04F 109.5 . . ?
H04E C04I H04F 109.5 . . ?
C02M C04L O6 120.8(4) . . ?
C02M C04L C03O 120.9(4) . . ?
O6 C04L C03O 118.1(3) . . ?
C07X C04M C06D 112.7(4) . . ?
C07X C04M C06N 107.0(4) . . ?
C06D C04M C06N 111.1(4) . . ?
C07X C04M C03L 106.3(5) . . ?
C06D C04M C03L 110.4(4) . . ?
C06N C04M C03L 109.2(4) . . ?
C03V C04S H04G 109.5 . . ?
C03V C04S H04H 109.5 . . ?
H04G C04S H04H 109.5 . . ?
C03V C04S H04I 109.5 . . ?
H04G C04S H04I 109.5 . . ?
H04H C04S H04I 109.5 . . ?
C029 C04T C03J 118.2(4) . . ?
C029 C04T C014 124.0(4) . . ?
C03J C04T C014 117.8(4) . . ?
O1 C04U C04F 120.2(5) . . ?
O1 C04U C026 121.0(5) . . ?
C04F C04U C026 118.7(5) . . ?
C03C C04W C049 117.9(4) . . ?
C03C C04W C07P 118.5(3) . . ?
C049 C04W C07P 123.5(4) . . ?
C05T C04Z C05P 104.8(5) . . ?
C05T C04Z C07C 108.0(5) . . ?
C05P C04Z C07C 111.4(4) . . ?
C05T C04Z C02F 111.9(4) . . ?
C05P C04Z C02F 110.8(4) . . ?
C07C C04Z C02F 109.9(5) . . ?
C026 C05A C03W 123.6(4) . . ?
C026 C05A H05C 118.2 . . ?
C03W C05A H05C 118.2 . . ?
O8 C05C C04B 122.1(4) . . ?
O8 C05C C06D 116.0(4) . . ?
C04B C05C C06D 121.8(4) . . ?
C03U C05E O11 120.8(3) . . ?
C03U C05E C01S 119.6(4) . . ?
O11 C05E C01S 119.3(4) . . ?
O14 C05F O13 124.3(4) . . ?
O14 C05F C07D 125.8(5) . . ?
O13 C05F C07D 109.8(5) . . ?
O20 C05H O19 121.7(4) . . ?
O20 C05H C06G 128.2(5) . . ?
O19 C05H C06G 110.0(5) . . ?
O23 C05I C05J 121.5(4) . . ?
O23 C05I C06S 115.6(5) . . ?
C05J C05I C06S 122.8(4) . . ?
C042 C05J C05I 117.6(4) . . ?
C042 C05J C03V 118.9(4) . . ?
C05I C05J C03V 123.4(4) . . ?
C01Y C05K H05D 109.5 . . ?
C01Y C05K H05E 109.5 . . ?
H05D C05K H05E 109.5 . . ?
C01Y C05K H05F 109.5 . . ?
H05D C05K H05F 109.5 . . ?
H05E C05K H05F 109.5 . . ?
C04Z C05P H28 66(4) . . ?
C04Z C05P H05G 109.5 . . ?
H28 C05P H05G 110.5 . . ?
C04Z C05P H05H 109.5 . . ?
H28 C05P H05H 138.8 . . ?
H05G C05P H05H 109.5 . . ?
C04Z C05P H05I 109.5 . . ?
H28 C05P H05I 46.5 . . ?
H05G C05P H05I 109.5 . . ?
H05H C05P H05I 109.5 . . ?
C01T C05Q H05J 109.5 . . ?
C01T C05Q H05K 109.5 . . ?
H05J C05Q H05K 109.5 . . ?
C01T C05Q H05L 109.5 . . ?
H05J C05Q H05L 109.5 . . ?
H05K C05Q H05L 109.5 . . ?
C03P C05R C06S 123.0(5) . . ?
C03P C05R H05R 118.5 . . ?
C06S C05R H05R 118.5 . . ?
C06J C05S H05M 109.5 . . ?
C06J C05S H05N 109.5 . . ?
H05M C05S H05N 109.5 . . ?
C06J C05S H05O 109.5 . . ?
H05M C05S H05O 109.5 . . ?
H05N C05S H05O 109.5 . . ?
C04Z C05T H05P 109.5 . . ?
C04Z C05T H05Q 109.5 . . ?
H05P C05T H05Q 109.5 . . ?
C04Z C05T H05S 109.5 . . ?
H05P C05T H05S 109.5 . . ?
H05Q C05T H05S 109.5 . . ?
C033 C05Y O19 122.0(4) . . ?
C033 C05Y C03G 119.6(4) . . ?
O19 C05Y C03G 118.3(4) . . ?
C07U C05Z H05T 109.5 . . ?
C07U C05Z H05U 109.5 . . ?
H05T C05Z H05U 109.5 . . ?
C07U C05Z H05V 109.5 . . ?
H05T C05Z H05V 109.5 . . ?
H05U C05Z H05V 109.5 . . ?
C046 C06C C02O 122.8(4) . . ?
C046 C06C H06D 118.6 . . ?
C02O C06C H06D 118.6 . . ?
C030 C06D C05C 117.6(4) . . ?
C030 C06D C04M 120.3(4) . . ?
C05C C06D C04M 122.1(4) . . ?
C05H C06G H06E 109.5 . . ?
C05H C06G H06F 109.5 . . ?
H06E C06G H06F 109.5 . . ?
C05H C06G H06G 109.5 . . ?
H06E C06G H06G 109.5 . . ?
H06F C06G H06G 109.5 . . ?
C026 C06J C087 111.1(6) . . ?
C026 C06J C05S 111.4(5) . . ?
C087 C06J C05S 106.0(6) . . ?
C026 C06J C08T 110.1(6) . . ?
C087 C06J C08T 110.8(6) . . ?
C05S C06J C08T 107.3(6) . . ?
C02R C06K H06H 109.5 . . ?
C02R C06K H06I 109.5 . . ?
H06H C06K H06I 109.5 . . ?
C02R C06K H06J 109.5 . . ?
H06H C06K H06J 109.5 . . ?
H06I C06K H06J 109.5 . . ?
C04M C06N H06K 109.5 . . ?
C04M C06N H06L 109.5 . . ?
H06K C06N H06L 109.5 . . ?
C04M C06N H06M 109.5 . . ?
H06K C06N H06M 109.5 . . ?
H06L C06N H06M 109.5 . . ?
O28 C06P C046 116.9(5) . . ?
O28 C06P C02F 120.7(4) . . ?
C046 C06P C02F 122.4(4) . . ?
C061 C06Q O9 120.3(4) . . ?
C061 C06Q C034 120.9(4) . . ?
O9 C06Q C034 118.6(4) . . ?
C05R C06S C05I 115.8(5) . . ?
C05R C06S C07G 121.8(5) . . ?
C05I C06S C07G 122.4(4) . . ?
C07G C06U H06N 109.5 . . ?
C07G C06U H06O 109.5 . . ?
H06N C06U H06O 109.5 . . ?
C07G C06U H06P 109.5 . . ?
H06N C06U H06P 109.5 . . ?
H06O C06U H06P 109.5 . . ?
C02E C06W C03G 118.7(4) . . ?
C02E C06W C038 123.9(4) . . ?
C03G C06W C038 117.3(4) . . ?
C04Z C07C H07C 109.5 . . ?
C04Z C07C H07D 109.5 . . ?
H07C C07C H07D 109.5 . . ?
C04Z C07C H07E 109.5 . . ?
H07C C07C H07E 109.5 . . ?
H07D C07C H07E 109.5 . . ?
C05F C07D H07F 109.5 . . ?
C05F C07D H07G 109.5 . . ?
H07F C07D H07G 109.5 . . ?
C05F C07D H07H 109.5 . . ?
H07F C07D H07H 109.5 . . ?
H07G C07D H07H 109.5 . . ?
C06S C07G C06U 110.7(5) . . ?
C06S C07G C080 110.2(5) . . ?
C06U C07G C080 111.0(5) . . ?
C06S C07G C07W 111.8(5) . . ?
C06U C07G C07W 105.5(5) . . ?
C080 C07G C07W 107.5(6) . . ?
O3 C07H O2 124.0(5) . . ?
O3 C07H C08L 126.9(5) . . ?
O2 C07H C08L 109.1(4) . . ?
C04E C07K H07I 109.5 . . ?
C04E C07K H07J 109.5 . . ?
H07I C07K H07J 109.5 . . ?
C04E C07K H07K 109.5 . . ?
H07I C07K H07K 109.5 . . ?
H07J C07K H07K 109.5 . . ?
C03W C07P C04W 121.4(4) . . ?
C03W C07P C03U 123.6(4) . . ?
C04W C07P C03U 114.6(3) . . ?
C02Y C07Q H07L 109.5 . . ?
C02Y C07Q H07M 109.5 . . ?
H07L C07Q H07M 109.5 . . ?
C02Y C07Q H07N 109.5 . . ?
H07L C07Q H07N 109.5 . . ?
H07M C07Q H07N 109.5 . . ?
C08Q C07T H07O 109.5 . . ?
C08Q C07T H07P 109.5 . . ?
H07O C07T H07P 109.5 . . ?
C08Q C07T H07Q 109.5 . . ?
H07O C07T H07Q 109.5 . . ?
H07P C07T H07Q 109.5 . . ?
O16 C07U O15 123.1(4) . . ?
O16 C07U C05Z 126.9(5) . . ?
O15 C07U C05Z 110.1(4) . . ?
C07G C07W H07R 109.5 . . ?
C07G C07W H07S 109.5 . . ?
H07R C07W H07S 109.5 . . ?
C07G C07W H07T 109.5 . . ?
H07R C07W H07T 109.5 . . ?
H07S C07W H07T 109.5 . . ?
C04M C07X H07U 109.5 . . ?
C04M C07X H07V 109.5 . . ?
H07U C07X H07V 109.5 . . ?
C04M C07X H07W 109.5 . . ?
H07U C07X H07W 109.5 . . ?
H07V C07X H07W 109.5 . . ?
C039 C07Y H07X 109.5 . . ?
C039 C07Y H07Y 109.5 . . ?
H07X C07Y H07Y 109.5 . . ?
C039 C07Y H07Z 109.5 . . ?
H07X C07Y H07Z 109.5 . . ?
H07Y C07Y H07Z 109.5 . . ?
C08Q C08F H08D 109.5 . . ?
C08Q C08F H08E 109.5 . . ?
H08D C08F H08E 109.5 . . ?
C08Q C08F H08F 109.5 . . ?
H08D C08F H08F 109.5 . . ?
H08E C08F H08F 109.5 . . ?
C07H C08L H08G 109.5 . . ?
C07H C08L H08H 109.5 . . ?
H08G C08L H08H 109.5 . . ?
C07H C08L H08I 109.5 . . ?
H08G C08L H08I 109.5 . . ?
H08H C08L H08I 109.5 . . ?
C07T C08Q C04F 110.6(5) . . ?
C07T C08Q C08F 113.2(6) . . ?
C04F C08Q C08F 109.8(6) . . ?
C07T C08Q C084 108.2(6) . . ?
C04F C08Q C084 110.9(4) . . ?
C08F C08Q C084 103.9(6) . . ?
C06J C08T H08J 109.5 . . ?
C06J C08T H08K 109.5 . . ?
H08J C08T H08K 109.5 . . ?
C06J C08T H08L 109.5 . . ?
H08J C08T H08L 109.5 . . ?
H08K C08T H08L 109.5 . . ?
O25 C08Y O24 120.1(7) . . ?
O25 C08Y C093 129.5(8) . . ?
O24 C08Y C093 110.5(8) . . ?
C03R C014 C03P 112.6(4) . . ?
C03R C014 C04T 113.5(4) . . ?
C03P C014 C04T 114.6(3) . . ?
C03R C014 H014 105.0 . . ?
C03P C014 H014 105.0 . . ?
C04T C014 H014 105.0 . . ?
C05A C026 C04U 118.1(5) . . ?
C05A C026 C06J 123.6(5) . . ?
C04U C026 C06J 118.3(5) . . ?
C04T C029 C034 122.0(4) . . ?
C04T C029 H029 119.0 . . ?
C034 C029 H029 119.0 . . ?
C06D C030 C03N 122.2(4) . . ?
C06D C030 H030 118.9 . . ?
C03N C030 H030 118.9 . . ?
C05Y C033 C03R 122.2(4) . . ?
C05Y C033 O21 120.1(4) . . ?
C03R C033 O21 117.7(4) . . ?
C029 C034 C06Q 118.3(4) . . ?
C029 C034 C01V 124.1(4) . . ?
C06Q C034 C01V 117.6(3) . . ?
C02U C037 C078 117.9(4) . . ?
C02U C037 C038 119.9(3) . . ?
C078 C037 C038 122.0(4) . . ?
C02O C038 C037 115.0(3) . . ?
C02O C038 C06W 111.4(3) . . ?
C037 C038 C06W 110.0(3) . . ?
C02O C038 H038 106.6 . . ?
C037 C038 H038 106.6 . . ?
C06W C038 H038 106.6 . . ?
O22 C039 O21 123.3(5) . . ?
O22 C039 C07Y 126.5(6) . . ?
O21 C039 C07Y 110.2(6) . . ?
C02C C040 H04J 109.5 . . ?
C02C C040 H04K 109.5 . . ?
H04J C040 H04K 109.5 . . ?
C02C C040 H04L 109.5 . . ?
H04J C040 H04L 109.5 . . ?
H04K C040 H04L 109.5 . . ?
C03P C042 C05J 121.6(4) . . ?
C03P C042 H042 119.2 . . ?
C05J C042 H042 119.2 . . ?
C06P C046 C06C 117.3(5) . . ?
C06P C046 C065 122.4(5) . . ?
C06C C046 C065 120.3(4) . . ?
C03O C049 O2 116.3(3) . . ?
C03O C049 C04W 120.4(4) . . ?
O2 C049 C04W 122.9(4) . . ?
C03V C051 H05W 109.5 . . ?
C03V C051 H05X 109.5 . . ?
H05W C051 H05X 109.5 . . ?
C03V C051 H05Y 109.5 . . ?
H05W C051 H05Y 109.5 . . ?
H05X C051 H05Y 109.5 . . ?
C065 C055 H05Z 109.5 . . ?
C065 C055 H010 109.5 . . ?
H05Z C055 H010 109.5 . . ?
C065 C055 H011 109.5 . . ?
H05Z C055 H011 109.5 . . ?
H010 C055 H011 109.5 . . ?
C01P C057 H012 109.5 . . ?
C01P C057 H013 109.5 . . ?
H012 C057 H013 109.5 . . ?
C01P C057 H015 109.5 . . ?
H012 C057 H015 109.5 . . ?
H013 C057 H015 109.5 . . ?
C06Q C061 O26 121.7(4) . . ?
C06Q C061 C03J 119.6(4) . . ?
O26 C061 C03J 118.6(4) . . ?
C055 C065 C046 112.2(5) . . ?
C055 C065 C085 106.4(7) . . ?
C046 C065 C085 110.1(5) . . ?
C055 C065 C073 105.9(6) . . ?
C046 C065 C073 108.7(6) . . ?
C085 C065 C073 113.6(6) . . ?
C065 C073 H016 109.5 . . ?
C065 C073 H017 109.5 . . ?
H016 C073 H017 109.5 . . ?
C065 C073 H018 109.5 . . ?
H016 C073 H018 109.5 . . ?
H017 C073 H018 109.5 . . ?
C03V C074 H019 109.5 . . ?
C03V C074 H01D 109.5 . . ?
H019 C074 H01D 109.5 . . ?
C03V C074 H01E 109.5 . . ?
H019 C074 H01E 109.5 . . ?
H01D C074 H01E 109.5 . . ?
C02C C075 H01F 109.5 . . ?
C02C C075 H01G 109.5 . . ?
H01F C075 H01G 109.5 . . ?
C02C C075 H01H 109.5 . . ?
H01F C075 H01H 109.5 . . ?
H01G C075 H01H 109.5 . . ?
C037 C078 C03U 122.0(4) . . ?
C037 C078 H078 119.0 . . ?
C03U C078 H078 119.0 . . ?
C07G C080 H08M 109.5 . . ?
C07G C080 H08N 109.5 . . ?
H08M C080 H08N 109.5 . . ?
C07G C080 H08O 109.5 . . ?
H08M C080 H08O 109.5 . . ?
H08N C080 H08O 109.5 . . ?
C08Q C084 H08P 109.5 . . ?
C08Q C084 H08Q 109.5 . . ?
H08P C084 H08Q 109.5 . . ?
C08Q C084 H08R 109.5 . . ?
H08P C084 H08R 109.5 . . ?
H08Q C084 H08R 109.5 . . ?
C065 C085 H08S 109.5 . . ?
C065 C085 H08T 109.5 . . ?
H08S C085 H08T 109.5 . . ?
C065 C085 H08U 109.5 . . ?
H08S C085 H08U 109.5 . . ?
H08T C085 H08U 109.5 . . ?
C06J C087 H08V 109.5 . . ?
C06J C087 H08W 109.5 . . ?
H08V C087 H08W 109.5 . . ?
C06J C087 H08X 109.5 . . ?
H08V C087 H08X 109.5 . . ?
H08W C087 H08X 109.5 . . ?
C08Y C093 H09D 109.5 . . ?
C08Y C093 H09E 109.5 . . ?
H09D C093 H09E 109.5 . . ?
C08Y C093 H09F 109.5 . . ?
H09D C093 H09F 109.5 . . ?
H09E C093 H09F 109.5 . . ?
Cl2 C1CL Cl3 112.4(5) . . ?
Cl2 C1CL Cl1 111.5(5) . . ?
Cl3 C1CL Cl1 106.2(5) . . ?
Cl2 C1CL H08Y 108.9 . . ?
Cl3 C1CL H08Y 108.9 . . ?
Cl1 C1CL H08Y 108.9 . . ?
Cl6 C2CL Cl4 109.5(5) . . ?
Cl6 C2CL Cl5 111.2(5) . . ?
Cl4 C2CL Cl5 110.4(5) . . ?
Cl6 C2CL H08Z 108.6 . . ?
Cl4 C2CL H08Z 108.6 . . ?
Cl5 C2CL H08Z 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C01 C02 C03 C04 -175.1(7) . . . . ?
C03 C04 C05 C06 128.2(7) . . . . ?
C03O O4 C01P O5 3.6(7) . . . . ?
C03O O4 C01P C057 -175.3(4) . . . . ?
C05F O13 C01S C02U -68.4(6) . . . . ?
C05F O13 C01S C05E 119.0(5) . . . . ?
C05E O11 C01T O12 -6.3(7) . . . . ?
C05E O11 C01T C05Q 173.2(4) . . . . ?
C06Q O9 C01Y O10 -3.4(6) . . . . ?
C06Q O9 C01Y C05K 175.0(4) . . . . ?
C03N C01V C02M C04L 70.3(5) . . . . ?
C034 C01V C02M C04L -159.0(3) . . . . ?
C03N C01V C02M C03C -112.3(4) . . . . ?
C034 C01V C02M C03C 18.5(5) . . . . ?
C03G O17 C02R O18 3.9(7) . . . . ?
C03G O17 C02R C06K -177.7(4) . . . . ?
C05E C01S C02U C037 1.4(7) . . . . ?
O13 C01S C02U C037 -171.0(4) . . . . ?
C05E C01S C02U O15 175.1(4) . . . . ?
O13 C01S C02U O15 2.8(6) . . . . ?
C07U O15 C02U C01S 111.6(4) . . . . ?
C07U O15 C02U C037 -74.7(5) . . . . ?
C06C C02O C02W C02F 4.0(7) . . . . ?
C038 C02O C02W C02F -176.9(4) . . . . ?
C06P C02F C02W C02O -3.5(7) . . . . ?
C04Z C02F C02W C02O 174.3(4) . . . . ?
C061 O26 C02Y O27 -7.6(8) . . . . ?
C061 O26 C02Y C07Q 174.4(5) . . . . ?
C04L C02M C03C C04W 3.6(6) . . . . ?
C01V C02M C03C C04W -173.9(4) . . . . ?
C02R O17 C03G C05Y 71.4(5) . . . . ?
C02R O17 C03G C06W -108.1(5) . . . . ?
C08Y O24 C03J C061 86.3(7) . . . . ?
C08Y O24 C03J C04T -98.7(7) . . . . ?
C04B C02Q C03N C030 -1.3(6) . . . . ?
C04B C02Q C03N C01V -178.1(4) . . . . ?
C02M C01V C03N C02Q 53.0(5) . . . . ?
C034 C01V C03N C02Q -74.8(5) . . . . ?
C02M C01V C03N C030 -123.7(4) . . . . ?
C034 C01V C03N C030 108.5(4) . . . . ?
C01P O4 C03O C049 -91.7(5) . . . . ?
C01P O4 C03O C04L 88.0(5) . . . . ?
C06W C02E C03R C033 1.1(6) . . . . ?
C06W C02E C03R C014 -176.8(4) . . . . ?
C04F C03E C03W C07P 177.3(5) . . . . ?
C04F C03E C03W C05A -1.3(7) . . . . ?
C03N C02Q C04B C05C 3.2(6) . . . . ?
C03N C02Q C04B C02C -174.6(4) . . . . ?
C075 C02C C04B C02Q 1.2(6) . . . . ?
C040 C02C C04B C02Q 118.9(4) . . . . ?
C04I C02C C04B C02Q -118.2(4) . . . . ?
C075 C02C C04B C05C -176.5(4) . . . . ?
C040 C02C C04B C05C -58.8(5) . . . . ?
C04I C02C C04B C05C 64.1(5) . . . . ?
C04L O6 C04E O7 5.7(6) . . . . ?
C04L O6 C04E C07K -174.2(4) . . . . ?
C03W C03E C04F C04U -2.6(8) . . . . ?
C03W C03E C04F C08Q -177.7(5) . . . . ?
C03C C02M C04L O6 -177.8(3) . . . . ?
C01V C02M C04L O6 -0.2(5) . . . . ?
C03C C02M C04L C03O -3.8(6) . . . . ?
C01V C02M C04L C03O 173.7(4) . . . . ?
C04E O6 C04L C02M -107.5(4) . . . . ?
C04E O6 C04L C03O 78.4(5) . . . . ?
C049 C03O C04L C02M 1.8(6) . . . . ?
O4 C03O C04L C02M -177.9(3) . . . . ?
C049 C03O C04L O6 175.9(4) . . . . ?
O4 C03O C04L O6 -3.8(5) . . . . ?
O24 C03J C04T C029 -172.5(4) . . . . ?
C061 C03J C04T C029 2.4(7) . . . . ?
O24 C03J C04T C014 8.6(7) . . . . ?
C061 C03J C04T C014 -176.4(4) . . . . ?
C03E C04F C04U O1 -173.5(6) . . . . ?
C08Q C04F C04U O1 1.7(9) . . . . ?
C03E C04F C04U C026 6.2(8) . . . . ?
C08Q C04F C04U C026 -178.6(6) . . . . ?
C02M C03C C04W C049 -1.3(6) . . . . ?
C02M C03C C04W C07P -180.0(4) . . . . ?
C02W C02F C04Z C05T 4.9(7) . . . . ?
C06P C02F C04Z C05T -177.4(5) . . . . ?
C02W C02F C04Z C05P 121.5(5) . . . . ?
C06P C02F C04Z C05P -60.8(7) . . . . ?
C02W C02F C04Z C07C -115.0(5) . . . . ?
C06P C02F C04Z C07C 62.7(6) . . . . ?
C07P C03W C05A C026 -176.9(5) . . . . ?
C03E C03W C05A C026 1.6(7) . . . . ?
C02Q C04B C05C O8 177.2(4) . . . . ?
C02C C04B C05C O8 -5.1(6) . . . . ?
C02Q C04B C05C C06D -2.8(6) . . . . ?
C02C C04B C05C C06D 175.0(4) . . . . ?
C078 C03U C05E O11 167.2(4) . . . . ?
C07P C03U C05E O11 -5.0(7) . . . . ?
C078 C03U C05E C01S -5.6(6) . . . . ?
C07P C03U C05E C01S -177.8(4) . . . . ?
C01T O11 C05E C03U 122.3(5) . . . . ?
C01T O11 C05E C01S -64.9(6) . . . . ?
C02U C01S C05E C03U 4.5(7) . . . . ?
O13 C01S C05E C03U 177.1(4) . . . . ?
C02U C01S C05E O11 -168.4(4) . . . . ?
O13 C01S C05E O11 4.2(6) . . . . ?
C01S O13 C05F O14 2.0(7) . . . . ?
C01S O13 C05F C07D -175.3(5) . . . . ?
C05Y O19 C05H O20 10.3(9) . . . . ?
C05Y O19 C05H C06G -170.1(5) . . . . ?
O23 C05I C05J C042 -179.3(4) . . . . ?
C06S C05I C05J C042 1.3(7) . . . . ?
O23 C05I C05J C03V -3.4(7) . . . . ?
C06S C05I C05J C03V 177.2(4) . . . . ?
C051 C03V C05J C042 -123.1(5) . . . . ?
C04S C03V C05J C042 115.3(5) . . . . ?
C074 C03V C05J C042 -3.6(7) . . . . ?
C051 C03V C05J C05I 61.0(7) . . . . ?
C04S C03V C05J C05I -60.6(6) . . . . ?
C074 C03V C05J C05I -179.4(5) . . . . ?
C042 C03P C05R C06S 0.5(7) . . . . ?
C014 C03P C05R C06S -174.0(4) . . . . ?
C05H O19 C05Y C033 -90.4(6) . . . . ?
C05H O19 C05Y C03G 93.3(5) . . . . ?
O17 C03G C05Y C033 -179.4(4) . . . . ?
C06W C03G C05Y C033 0.2(7) . . . . ?
O17 C03G C05Y O19 -2.9(6) . . . . ?
C06W C03G C05Y O19 176.7(4) . . . . ?
C02W C02O C06C C046 -0.6(8) . . . . ?
C038 C02O C06C C046 -179.7(5) . . . . ?
O8 C05C C06D C030 -179.4(4) . . . . ?
C04B C05C C06D C030 0.5(7) . . . . ?
O8 C05C C06D C04M 3.2(7) . . . . ?
C04B C05C C06D C04M -176.9(4) . . . . ?
C07X C04M C06D C030 0.9(7) . . . . ?
C06N C04M C06D C030 120.9(5) . . . . ?
C03L C04M C06D C030 -117.8(5) . . . . ?
C07X C04M C06D C05C 178.2(5) . . . . ?
C06N C04M C06D C05C -61.7(6) . . . . ?
C03L C04M C06D C05C 59.6(6) . . . . ?
C02W C02F C06P O28 179.8(5) . . . . ?
C04Z C02F C06P O28 2.1(8) . . . . ?
C02W C02F C06P C046 -0.5(8) . . . . ?
C04Z C02F C06P C046 -178.2(5) . . . . ?
C01Y O9 C06Q C061 74.8(5) . . . . ?
C01Y O9 C06Q C034 -108.7(5) . . . . ?
C03P C05R C06S C05I 2.3(7) . . . . ?
C03P C05R C06S C07G 179.8(5) . . . . ?
O23 C05I C06S C05R 177.3(4) . . . . ?
C05J C05I C06S C05R -3.2(7) . . . . ?
O23 C05I C06S C07G -0.1(7) . . . . ?
C05J C05I C06S C07G 179.4(5) . . . . ?
C03R C02E C06W C03G -2.9(6) . . . . ?
C03R C02E C06W C038 177.8(4) . . . . ?
O17 C03G C06W C02E -178.3(4) . . . . ?
C05Y C03G C06W C02E 2.1(6) . . . . ?
O17 C03G C06W C038 1.1(6) . . . . ?
C05Y C03G C06W C038 -178.5(4) . . . . ?
C05R C06S C07G C06U 121.9(5) . . . . ?
C05I C06S C07G C06U -60.8(7) . . . . ?
C05R C06S C07G C080 -114.9(6) . . . . ?
C05I C06S C07G C080 62.4(7) . . . . ?
C05R C06S C07G C07W 4.6(8) . . . . ?
C05I C06S C07G C07W -178.2(6) . . . . ?
C049 O2 C07H O3 2.6(8) . . . . ?
C049 O2 C07H C08L -175.6(4) . . . . ?
C03E C03W C07P C04W 10.4(7) . . . . ?
C05A C03W C07P C04W -171.1(4) . . . . ?
C03E C03W C07P C03U -161.9(4) . . . . ?
C05A C03W C07P C03U 16.6(7) . . . . ?
C03C C04W C07P C03W -127.2(5) . . . . ?
C049 C04W C07P C03W 54.1(6) . . . . ?
C03C C04W C07P C03U 45.7(5) . . . . ?
C049 C04W C07P C03U -132.9(4) . . . . ?
C05E C03U C07P C03W -144.5(5) . . . . ?
C078 C03U C07P C03W 43.3(6) . . . . ?
C05E C03U C07P C04W 42.8(6) . . . . ?
C078 C03U C07P C04W -129.5(4) . . . . ?
C02U O15 C07U O16 12.6(6) . . . . ?
C02U O15 C07U C05Z -168.7(4) . . . . ?
C03E C04F C08Q C07T 110.0(6) . . . . ?
C04U C04F C08Q C07T -65.0(7) . . . . ?
C03E C04F C08Q C08F -124.3(7) . . . . ?
C04U C04F C08Q C08F 60.7(8) . . . . ?
C03E C04F C08Q C084 -10.1(9) . . . . ?
C04U C04F C08Q C084 175.0(6) . . . . ?
C03J O24 C08Y O25 -11.3(12) . . . . ?
C03J O24 C08Y C093 169.0(6) . . . . ?
C033 C03R C014 C03P -76.6(5) . . . . ?
C02E C03R C014 C03P 101.2(5) . . . . ?
C033 C03R C014 C04T 151.0(4) . . . . ?
C02E C03R C014 C04T -31.1(6) . . . . ?
C042 C03P C014 C03R -9.8(6) . . . . ?
C05R C03P C014 C03R 164.5(4) . . . . ?
C042 C03P C014 C04T 122.0(4) . . . . ?
C05R C03P C014 C04T -63.7(5) . . . . ?
C029 C04T C014 C03R 113.9(5) . . . . ?
C03J C04T C014 C03R -67.3(5) . . . . ?
C029 C04T C014 C03P -17.4(6) . . . . ?
C03J C04T C014 C03P 161.3(4) . . . . ?
C03W C05A C026 C04U 2.1(8) . . . . ?
C03W C05A C026 C06J -177.4(6) . . . . ?
O1 C04U C026 C05A 173.8(6) . . . . ?
C04F C04U C026 C05A -5.9(9) . . . . ?
O1 C04U C026 C06J -6.8(10) . . . . ?
C04F C04U C026 C06J 173.5(6) . . . . ?
C087 C06J C026 C05A -119.7(7) . . . . ?
C05S C06J C026 C05A -1.7(9) . . . . ?
C08T C06J C026 C05A 117.2(7) . . . . ?
C087 C06J C026 C04U 60.9(8) . . . . ?
C05S C06J C026 C04U 178.8(6) . . . . ?
C08T C06J C026 C04U -62.3(8) . . . . ?
C03J C04T C029 C034 -0.2(7) . . . . ?
C014 C04T C029 C034 178.6(4) . . . . ?
C05C C06D C030 C03N 1.4(7) . . . . ?
C04M C06D C030 C03N 178.9(4) . . . . ?
C02Q C03N C030 C06D -1.0(7) . . . . ?
C01V C03N C030 C06D 175.8(4) . . . . ?
O19 C05Y C033 C03R -178.3(4) . . . . ?
C03G C05Y C033 C03R -2.0(7) . . . . ?
O19 C05Y C033 O21 1.9(7) . . . . ?
C03G C05Y C033 O21 178.2(4) . . . . ?
C02E C03R C033 C05Y 1.3(6) . . . . ?
C014 C03R C033 C05Y 179.3(4) . . . . ?
C02E C03R C033 O21 -178.9(4) . . . . ?
C014 C03R C033 O21 -0.9(6) . . . . ?
C039 O21 C033 C05Y -72.8(5) . . . . ?
C039 O21 C033 C03R 107.4(5) . . . . ?
C04T C029 C034 C06Q -1.2(7) . . . . ?
C04T C029 C034 C01V 177.1(4) . . . . ?
C061 C06Q C034 C029 0.4(7) . . . . ?
O9 C06Q C034 C029 -176.0(4) . . . . ?
C061 C06Q C034 C01V -178.0(4) . . . . ?
O9 C06Q C034 C01V 5.6(6) . . . . ?
C03N C01V C034 C029 26.1(6) . . . . ?
C02M C01V C034 C029 -102.4(5) . . . . ?
C03N C01V C034 C06Q -155.6(4) . . . . ?
C02M C01V C034 C06Q 75.9(5) . . . . ?
C01S C02U C037 C078 -5.9(7) . . . . ?
O15 C02U C037 C078 -179.3(4) . . . . ?
C01S C02U C037 C038 170.1(4) . . . . ?
O15 C02U C037 C038 -3.3(6) . . . . ?
C02W C02O C038 C037 70.9(6) . . . . ?
C06C C02O C038 C037 -110.1(5) . . . . ?
C02W C02O C038 C06W -55.2(5) . . . . ?
C06C C02O C038 C06W 123.9(5) . . . . ?
C02U C037 C038 C02O 163.3(4) . . . . ?
C078 C037 C038 C02O -21.0(6) . . . . ?
C02U C037 C038 C06W -70.0(5) . . . . ?
C078 C037 C038 C06W 105.8(5) . . . . ?
C02E C06W C038 C02O 100.8(4) . . . . ?
C03G C06W C038 C02O -78.6(5) . . . . ?
C02E C06W C038 C037 -28.0(5) . . . . ?
C03G C06W C038 C037 152.7(4) . . . . ?
C033 O21 C039 O22 10.1(7) . . . . ?
C033 O21 C039 C07Y -166.9(4) . . . . ?
C05R C03P C042 C05J -2.7(7) . . . . ?
C014 C03P C042 C05J 171.6(4) . . . . ?
C05I C05J C042 C03P 1.8(7) . . . . ?
C03V C05J C042 C03P -174.3(4) . . . . ?
O28 C06P C046 C06C -176.7(5) . . . . ?
C02F C06P C046 C06C 3.6(9) . . . . ?
O28 C06P C046 C065 5.0(9) . . . . ?
C02F C06P C046 C065 -174.7(6) . . . . ?
C02O C06C C046 C06P -3.1(9) . . . . ?
C02O C06C C046 C065 175.3(6) . . . . ?
O4 C03O C049 O2 7.3(6) . . . . ?
C04L C03O C049 O2 -172.4(4) . . . . ?
O4 C03O C049 C04W -179.6(4) . . . . ?
C04L C03O C049 C04W 0.7(6) . . . . ?
C07H O2 C049 C03O -116.2(5) . . . . ?
C07H O2 C049 C04W 70.9(5) . . . . ?
C03C C04W C049 C03O -0.9(6) . . . . ?
C07P C04W C049 C03O 177.7(4) . . . . ?
C03C C04W C049 O2 171.7(4) . . . . ?
C07P C04W C049 O2 -9.7(6) . . . . ?
O9 C06Q C061 O26 -5.5(7) . . . . ?
C034 C06Q C061 O26 178.1(4) . . . . ?
O9 C06Q C061 C03J 178.2(4) . . . . ?
C034 C06Q C061 C03J 1.8(7) . . . . ?
C02Y O26 C061 C06Q 76.0(6) . . . . ?
C02Y O26 C061 C03J -107.6(5) . . . . ?
O24 C03J C061 C06Q 171.6(4) . . . . ?
C04T C03J C061 C06Q -3.2(7) . . . . ?
O24 C03J C061 O26 -4.8(7) . . . . ?
C04T C03J C061 O26 -179.7(4) . . . . ?
C06P C046 C065 C055 177.5(7) . . . . ?
C06C C046 C065 C055 -0.8(10) . . . . ?
C06P C046 C065 C085 -64.2(9) . . . . ?
C06C C046 C065 C085 117.5(7) . . . . ?
C06P C046 C065 C073 60.7(8) . . . . ?
C06C C046 C065 C073 -117.6(7) . . . . ?
C02U C037 C078 C03U 4.6(7) . . . . ?
C038 C037 C078 C03U -171.2(4) . . . . ?
C05E C03U C078 C037 1.1(7) . . . . ?
C07P C03U C078 C037 173.7(4) . . . . ?

_refine_diff_density_max         7.960
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.281

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1934750'
loop_
_audit_author_name
_audit_author_address
'Yoshitaka Matsushita'
;National Institute for Materials Science
Japan
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            rctt-4
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H74 O11'
_chemical_formula_weight         1163.35

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      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                   13.0381(3)
_cell_length_b                   16.6752(4)
_cell_length_c                   17.4483(4)
_cell_angle_alpha                61.7110(10)
_cell_angle_beta                 79.0370(10)
_cell_angle_gamma                74.2950(10)
_cell_volume                     3207.14(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4678
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      34.20

_exptl_crystal_description       Chunk
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             1236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.117
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3992
_exptl_absorpt_correction_T_max  0.4388
_exptl_absorpt_process_details   
;
CrystalClear (Rigaku, 1997--2002)
;
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            73621
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         36.906
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             29697
_reflns_number_gt                20630
_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       'CrystalClear (Rigaku, 1997--2002)'
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1098P)²+0.9368P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0045(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         29697
_refine_ls_number_parameters     825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.2040
_refine_ls_wR_factor_gt          0.1778
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
O1 O 0.45603(6) 0.23705(5) 0.11477(5) 0.01806(15) Uani 1 1 d . . . . .
O2 O 0.18058(6) 0.50756(6) -0.03172(5) 0.01847(15) Uani 1 1 d . . . . .
O3 O 0.91499(6) 0.22867(5) 0.06400(5) 0.01727(14) Uani 1 1 d . . . . .
O4 O 0.88480(8) 0.10101(7) 0.06469(8) 0.0333(2) Uani 1 1 d . . . . .
O5 O 0.64712(7) 0.14351(6) 0.30064(5) 0.02070(16) Uani 1 1 d . . . . .
O6 O 0.76248(9) 0.16677(7) 0.36669(6) 0.0298(2) Uani 1 1 d . . . . .
O7 O 0.48749(7) 0.43496(7) 0.46999(6) 0.02265(17) Uani 1 1 d . . . . .
H7O H 0.546(2) 0.4440(17) 0.4733(16) 0.057(7) Uiso 1 1 d . . . . .
O8 O 0.31809(7) 0.16810(6) 0.18980(7) 0.0298(2) Uani 1 1 d . . . . .
O9 O 0.17579(10) 0.40048(7) -0.07554(8) 0.0368(3) Uani 1 1 d . . . . .
O10 O 0.22138(8) 0.77936(7) 0.25190(6) 0.02435(18) Uani 1 1 d . . . . .
H10O H 0.1623(19) 0.8007(16) 0.2626(15) 0.047(6) Uiso 1 1 d . . . . .
C1 C 0.63925(13) -0.09464(9) 0.24084(11) 0.0341(3) Uani 1 1 d . . . . .
H1 H 0.6898 -0.1521 0.2596 0.041 Uiso 1 1 calc R U . . .
C2 C 0.67268(11) -0.01215(9) 0.18459(10) 0.0309(3) Uani 1 1 d . . . . .
H2 H 0.7459 -0.0133 0.1647 0.037 Uiso 1 1 calc R U . . .
C3 C 0.59921(10) 0.07212(8) 0.15731(8) 0.0233(2) Uani 1 1 d . . . . .
H3 H 0.6219 0.1286 0.1186 0.028 Uiso 1 1 calc R U . . .
C4 C 0.49208(9) 0.07341(7) 0.18702(8) 0.01986(19) Uani 1 1 d . . . . .
C5 C 0.41110(9) 0.16152(7) 0.16521(7) 0.01820(18) Uani 1 1 d . . . . .
C6 C 0.39324(8) 0.32483(7) 0.10179(7) 0.01531(17) Uani 1 1 d . . . . .
C7 C 0.41480(8) 0.36619(7) 0.14812(6) 0.01383(16) Uani 1 1 d . . . . .
C8 C 0.49719(8) 0.31108(7) 0.21578(6) 0.01460(16) Uani 1 1 d . . . . .
H8 H 0.4771 0.2492 0.2525 0.018 Uiso 1 1 calc R U . A 2
C9 C 0.60816(8) 0.29033(7) 0.17395(6) 0.01436(16) Uani 1 1 d . . . . .
C10 C 0.64215(8) 0.35088(7) 0.09021(6) 0.01411(16) Uani 1 1 d . . . . .
H10 H 0.5946 0.4077 0.0587 0.017 Uiso 1 1 calc R U . . .
C11 C 0.74299(8) 0.33143(7) 0.05094(6) 0.01408(16) Uani 1 1 d . . . . .
C12 C 0.22136(8) 0.60400(7) 0.04172(6) 0.01396(16) Uani 1 1 d . . . . .
H12 H 0.1448 0.6043 0.0408 0.017 Uiso 1 1 calc R U . B 2
C13 C 0.28202(8) 0.50429(7) 0.06709(6) 0.01353(16) Uani 1 1 d . . . . .
C14 C 0.35858(8) 0.45706(7) 0.12854(6) 0.01370(16) Uani 1 1 d . . . . .
H14 H 0.3730 0.4878 0.1581 0.016 Uiso 1 1 calc R U . . .
C15 C 0.45874(11) -0.00949(8) 0.24319(9) 0.0276(2) Uani 1 1 d . . . . .
H15 H 0.3856 -0.0085 0.2633 0.033 Uiso 1 1 calc R U . . .
C16 C 0.53243(13) -0.09346(9) 0.26981(11) 0.0334(3) Uani 1 1 d . . . . .
H16 H 0.5097 -0.1501 0.3078 0.040 Uiso 1 1 calc R U . . .
C17 C -0.12532(10) 0.66503(11) -0.21689(9) 0.0312(3) Uani 1 1 d . . . . .
H17 H -0.1838 0.7073 -0.2500 0.037 Uiso 1 1 calc R U . C 2
C18 C -0.08478(11) 0.58091(11) -0.21996(9) 0.0304(3) Uani 1 1 d . . . . .
H18 H -0.1160 0.5651 -0.2545 0.037 Uiso 1 1 calc R U . . .
C19 C 0.00141(10) 0.51961(9) -0.17270(8) 0.0240(2) Uani 1 1 d . . . . .
H19 H 0.0293 0.4618 -0.1750 0.029 Uiso 1 1 calc R U . . .
C20 C 0.04713(9) 0.54274(8) -0.12186(7) 0.01852(19) Uani 1 1 d . . . . .
C21 C 0.14045(9) 0.47469(8) -0.07467(7) 0.01915(19) Uani 1 1 d . . . . .
C22 C 0.26175(8) 0.45682(7) 0.02502(7) 0.01485(17) Uani 1 1 d . . . . .
C23 C 0.81094(8) 0.24794(7) 0.09933(7) 0.01562(17) Uani 1 1 d . . . . .
C24 C 0.94553(9) 0.14895(8) 0.05369(8) 0.01991(19) Uani 1 1 d . . . . .
C25 C 1.06157(9) 0.12928(8) 0.02985(7) 0.01879(19) Uani 1 1 d . . . . .
C26 C 1.23501(11) 0.16816(11) -0.01067(11) 0.0316(3) Uani 1 1 d . . . . .
H26 H 1.2795 0.2107 -0.0247 0.038 Uiso 1 1 calc R U . D 2
C27 C 1.27883(11) 0.08234(11) -0.01029(11) 0.0350(3) Uani 1 1 d . . . . .
H27 H 1.3533 0.0662 -0.0238 0.042 Uiso 1 1 calc R U . . .
C28 C 1.21446(11) 0.01995(10) 0.00967(10) 0.0303(3) Uani 1 1 d . . . . .
H28 H 1.2448 -0.0387 0.0097 0.036 Uiso 1 1 calc R U . . .
C29 C 1.10585(10) 0.04329(8) 0.02949(8) 0.0233(2) Uani 1 1 d . . . . .
H29 H 1.0616 0.0008 0.0428 0.028 Uiso 1 1 calc R U . . .
C30 C 0.78160(9) 0.18640(7) 0.18305(7) 0.01817(18) Uani 1 1 d . . . . .
H30 H 0.8297 0.1302 0.2151 0.022 Uiso 1 1 calc R U . . .
C31 C 0.68036(9) 0.20886(7) 0.21895(7) 0.01679(18) Uani 1 1 d . . . . .
C32 C 0.70240(10) 0.12191(8) 0.37003(7) 0.0222(2) Uani 1 1 d . . . . .
C33A C 0.68108(11) 0.03617(8) 0.44715(8) 0.0195(2) Uani 0.9196(19) 1 d . . P E
1
C34A C 0.62902(12) -0.02365(9) 0.44153(9) 0.0240(3) Uani 0.9196(19) 1 d . . P E
1
H34A H 0.6025 -0.0083 0.3881 0.029 Uiso 0.9196(19) 1 calc R U P E 1
C35A C 0.61655(13) -0.10610(10) 0.51521(11) 0.0303(3) Uani 0.9196(19) 1 d . . P
E 1
H35A H 0.5812 -0.1475 0.5125 0.036 Uiso 0.9196(19) 1 calc R U P E 1
C36A C 0.65602(14) -0.12766(11) 0.59280(10) 0.0313(3) Uani 0.9196(19) 1 d . . P
E 1
H36A H 0.6478 -0.1843 0.6428 0.038 Uiso 0.9196(19) 1 calc R U P E 1
C37A C 0.70711(14) -0.06815(11) 0.59877(9) 0.0304(3) Uani 0.9196(19) 1 d . . P
E 1
H37A H 0.7329 -0.0835 0.6525 0.036 Uiso 0.9196(19) 1 calc R U P E 1
C38A C 0.72020(12) 0.01395(10) 0.52564(9) 0.0254(3) Uani 0.9196(19) 1 d . . P E
1
H38A H 0.7557 0.0550 0.5288 0.031 Uiso 0.9196(19) 1 calc R U P E 1
C33B C 0.6489(14) 0.0218(11) 0.4366(10) 0.0195(2) Uani 0.0804(19) 1 d . . P E 2
C34B C 0.5968(14) -0.0251(11) 0.4173(11) 0.0240(3) Uani 0.0804(19) 1 d . . P E
2
H34B H 0.5759 -0.0026 0.3601 0.029 Uiso 0.0804(19) 1 calc R U P E 2
C35B C 0.5755(15) -0.1070(11) 0.4842(12) 0.0303(3) Uani 0.0804(19) 1 d . . P E
2
H35B H 0.5374 -0.1436 0.4765 0.036 Uiso 0.0804(19) 1 calc R U P E 2
C36B C 0.6149(16) -0.1348(12) 0.5686(13) 0.0313(3) Uani 0.0804(19) 1 d . . P E
2
H36B H 0.6034 -0.1928 0.6150 0.038 Uiso 0.0804(19) 1 calc R U P E 2
C37B C 0.6674(18) -0.0843(15) 0.5869(11) 0.0304(3) Uani 0.0804(19) 1 d . . P E
2
H37B H 0.6898 -0.1040 0.6430 0.036 Uiso 0.0804(19) 1 calc R U P E 2
C38B C 0.6837(15) -0.0023(12) 0.5148(10) 0.0254(3) Uani 0.0804(19) 1 d . . P E
2
H38B H 0.7194 0.0373 0.5202 0.031 Uiso 0.0804(19) 1 calc R U P E 2
C39 C 0.49586(8) 0.35049(7) 0.27895(6) 0.01501(17) Uani 1 1 d . . . F 2
C40 C 0.58681(8) 0.36894(7) 0.29195(7) 0.01646(17) Uani 1 1 d . . . F 2
H40 H 0.6501 0.3630 0.2560 0.020 Uiso 1 1 calc R U . F 2
C41 C 0.58900(9) 0.39603(8) 0.35600(7) 0.01723(18) Uani 1 1 d . . . F 2
C42 C 0.69480(9) 0.40797(8) 0.37234(7) 0.01943(19) Uani 1 1 d . . . F 2
C43 C 0.68871(10) 0.50870(9) 0.35532(9) 0.0240(2) Uani 1 1 d . . . F 2
H43A H 0.6305 0.5255 0.3932 0.036 Uiso 1 1 calc R U . F 2
H43B H 0.6753 0.5512 0.2941 0.036 Uiso 1 1 calc R U . F 2
H43C H 0.7565 0.5133 0.3679 0.036 Uiso 1 1 calc R U . F 2
C44 C 0.78744(10) 0.38784(10) 0.31084(9) 0.0265(2) Uani 1 1 d . . . F 2
H44A H 0.8535 0.3949 0.3237 0.040 Uiso 1 1 calc R U . F 2
H44B H 0.7722 0.4317 0.2502 0.040 Uiso 1 1 calc R U . F 2
H44C H 0.7957 0.3240 0.3193 0.040 Uiso 1 1 calc R U . F 2
C45 C 0.72540(10) 0.33716(9) 0.46562(8) 0.0253(2) Uani 1 1 d . . . F 2
H45A H 0.6690 0.3477 0.5078 0.038 Uiso 1 1 calc R U . F 2
H45B H 0.7928 0.3449 0.4756 0.038 Uiso 1 1 calc R U . F 2
H45C H 0.7338 0.2738 0.4727 0.038 Uiso 1 1 calc R U . F 2
C46 C 0.49337(9) 0.40724(8) 0.40610(7) 0.01736(18) Uani 1 1 d . . . F 2
C47 C 0.39855(9) 0.38983(8) 0.39493(7) 0.01731(18) Uani 1 1 d . . . F 2
C48 C 0.40270(8) 0.36150(8) 0.33088(7) 0.01673(18) Uani 1 1 d . . . F 2
H48 H 0.3399 0.3492 0.3222 0.020 Uiso 1 1 calc R U . F 2
C49 C 0.29494(9) 0.40052(9) 0.45176(7) 0.0214(2) Uani 1 1 d . . . F 2
C50 C 0.25915(10) 0.50190(10) 0.43822(8) 0.0271(2) Uani 1 1 d . . . F 2
H50A H 0.3144 0.5181 0.4562 0.041 Uiso 1 1 calc R U . F 2
H50B H 0.1922 0.5086 0.4735 0.041 Uiso 1 1 calc R U . F 2
H50C H 0.2481 0.5435 0.3764 0.041 Uiso 1 1 calc R U . F 2
C51 C 0.20311(11) 0.37806(14) 0.42711(10) 0.0366(3) Uani 1 1 d . . . F 2
H51A H 0.1898 0.4201 0.3658 0.055 Uiso 1 1 calc R U . F 2
H51B H 0.1385 0.3862 0.4641 0.055 Uiso 1 1 calc R U . F 2
H51C H 0.2224 0.3135 0.4357 0.055 Uiso 1 1 calc R U . F 2
C52 C 0.31175(11) 0.33233(9) 0.54833(8) 0.0260(2) Uani 1 1 d . . . F 2
H52A H 0.3715 0.3432 0.5663 0.039 Uiso 1 1 calc R U . F 2
H52B H 0.3278 0.2682 0.5559 0.039 Uiso 1 1 calc R U . F 2
H52C H 0.2467 0.3422 0.5843 0.039 Uiso 1 1 calc R U . F 2
C53 C 0.31771(9) 0.36762(7) 0.04068(7) 0.01695(18) Uani 1 1 d . . . G 2
H53 H 0.3047 0.3370 0.0105 0.020 Uiso 1 1 calc R U . G 2
C54 C -0.08093(10) 0.68792(10) -0.16556(9) 0.0288(3) Uani 1 1 d . . . H 2
H54 H -0.1098 0.7454 -0.1629 0.035 Uiso 1 1 calc R U . H 2
C55 C 0.00555(9) 0.62701(8) -0.11798(8) 0.0227(2) Uani 1 1 d . . . H 2
H55 H 0.0361 0.6428 -0.0830 0.027 Uiso 1 1 calc R U . H 2
C56 C 0.22343(8) 0.64455(7) 0.10312(7) 0.01462(17) Uani 1 1 d . . . I 2
C57 C 0.31624(8) 0.66415(7) 0.11252(7) 0.01543(17) Uani 1 1 d . . . I 2
H57 H 0.3809 0.6483 0.0822 0.019 Uiso 1 1 calc R U . I 2
C58 C 0.31778(8) 0.70616(7) 0.16482(7) 0.01605(17) Uani 1 1 d . . . I 2
C59 C 0.21904(9) 0.73233(8) 0.20562(7) 0.01747(18) Uani 1 1 d . . . I 2
C60 C 0.12369(9) 0.71176(8) 0.19997(7) 0.01763(18) Uani 1 1 d . . . I 2
C61 C 0.01678(9) 0.73729(8) 0.24758(7) 0.0204(2) Uani 1 1 d . . . I 2
C62 C -0.02139(10) 0.84401(9) 0.21146(9) 0.0268(2) Uani 1 1 d . . . I 2
H62A H 0.0333 0.8702 0.2181 0.040 Uiso 1 1 calc R U . I 2
H62B H -0.0881 0.8583 0.2439 0.040 Uiso 1 1 calc R U . I 2
H62C H -0.0336 0.8712 0.1495 0.040 Uiso 1 1 calc R U . I 2
C63 C 0.02603(11) 0.69154(10) 0.34698(8) 0.0266(2) Uani 1 1 d . . . I 2
H63A H 0.0860 0.7080 0.3588 0.040 Uiso 1 1 calc R U . I 2
H63B H 0.0383 0.6237 0.3703 0.040 Uiso 1 1 calc R U . I 2
H63C H -0.0403 0.7138 0.3749 0.040 Uiso 1 1 calc R U . I 2
C64 C -0.07256(10) 0.70159(10) 0.23485(9) 0.0276(2) Uani 1 1 d . . . I 2
H64A H -0.0523 0.6337 0.2574 0.041 Uiso 1 1 calc R U . I 2
H64B H -0.0836 0.7302 0.1726 0.041 Uiso 1 1 calc R U . I 2
H64C H -0.1388 0.7181 0.2665 0.041 Uiso 1 1 calc R U . I 2
C65 C 0.12911(8) 0.66770(7) 0.14789(7) 0.01680(18) Uani 1 1 d . . . I 2
H65 H 0.0660 0.6530 0.1429 0.020 Uiso 1 1 calc R U . I 2
C66 C 0.42241(9) 0.72396(8) 0.17622(7) 0.01875(19) Uani 1 1 d . . . I 2
C67 C 0.44135(10) 0.68087(9) 0.27359(8) 0.0243(2) Uani 1 1 d . . . I 2
H67A H 0.4443 0.6137 0.3005 0.036 Uiso 1 1 calc R U . I 2
H67B H 0.3827 0.7097 0.3028 0.036 Uiso 1 1 calc R U . I 2
H67C H 0.5090 0.6917 0.2795 0.036 Uiso 1 1 calc R U . I 2
C68 C 0.42025(11) 0.82882(9) 0.13273(9) 0.0263(2) Uani 1 1 d . . . I 2
H68A H 0.4860 0.8389 0.1430 0.040 Uiso 1 1 calc R U . I 2
H68B H 0.3585 0.8599 0.1576 0.040 Uiso 1 1 calc R U . I 2
H68C H 0.4149 0.8546 0.0698 0.040 Uiso 1 1 calc R U . I 2
C69 C 0.51918(9) 0.67936(10) 0.13377(9) 0.0252(2) Uani 1 1 d . . . I 2
H69A H 0.5219 0.6124 0.1588 0.038 Uiso 1 1 calc R U . I 2
H69B H 0.5847 0.6891 0.1447 0.038 Uiso 1 1 calc R U . I 2
H69C H 0.5127 0.7080 0.0707 0.038 Uiso 1 1 calc R U . I 2
C70 C 1.12612(10) 0.19214(9) 0.00944(9) 0.0234(2) Uani 1 1 d . . . J 2
H70 H 1.0960 0.2509 0.0093 0.028 Uiso 1 1 calc R U . J 2
C71 C 1.11331(14) 0.04411(12) 0.26450(11) 0.0389(3) Uani 1 1 d . . . K 2
H71 H 1.1381 0.0896 0.2107 0.047 Uiso 1 1 calc R U . K 2
C72 C 1.02592(14) 0.07018(11) 0.31346(12) 0.0404(3) Uani 1 1 d . . . K 2
H72 H 0.9908 0.1338 0.2933 0.048 Uiso 1 1 calc R U . K 2
C73 C 0.98986(13) 0.00333(12) 0.39181(12) 0.0398(3) Uani 1 1 d . . . K 2
H73 H 0.9305 0.0218 0.4252 0.048 Uiso 1 1 calc R U . K 2
C74 C 1.03938(13) -0.09040(11) 0.42219(10) 0.0350(3) Uani 1 1 d . . . K 2
C75 C 1.00002(19) -0.16279(14) 0.50755(14) 0.0567(5) Uani 1 1 d . . . K 2
H75A H 1.0124 -0.2218 0.5043 0.085 Uiso 1 1 calc R U . K 2
H75B H 0.9234 -0.1418 0.5188 0.085 Uiso 1 1 calc R U . K 2
H75C H 1.0387 -0.1718 0.5549 0.085 Uiso 1 1 calc R U . K 2
C76 C 1.12663(12) -0.11514(11) 0.37321(10) 0.0324(3) Uani 1 1 d . . . K 2
H76 H 1.1619 -0.1787 0.3934 0.039 Uiso 1 1 calc R U . K 2
C77 C 1.16399(13) -0.04882(11) 0.29484(11) 0.0344(3) Uani 1 1 d . . . K 2
H77 H 1.2243 -0.0673 0.2621 0.041 Uiso 1 1 calc R U . K 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
O1 C5 1.3625(13) . ?
O1 C6 1.4041(12) . ?
O2 C21 1.3526(13) . ?
O2 C22 1.3913(12) . ?
O3 C24 1.3677(13) . ?
O3 C23 1.3991(12) . ?
O4 C24 1.2010(15) . ?
O5 C32 1.3759(15) . ?
O5 C31 1.3983(13) . ?
O6 C32 1.1980(16) . ?
O7 C46 1.3780(13) . ?
O7 H7O 0.84(3) . ?
O8 C5 1.2006(14) . ?
O9 C21 1.2043(15) . ?
O10 C59 1.3750(13) . ?
O10 H10O 0.78(2) . ?
C1 C16 1.386(2) . ?
C1 C2 1.388(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.3890(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3925(17) . ?
C3 H3 0.9500 . ?
C4 C15 1.3928(17) . ?
C4 C5 1.4836(15) . ?
C6 C53 1.3833(14) . ?
C6 C7 1.3885(14) . ?
C7 C14 1.3976(14) . ?
C7 C8 1.5204(14) . ?
C8 C9 1.5207(14) . ?
C8 C39 1.5232(14) . ?
C8 H8 1.0000 . ?
C9 C31 1.3878(14) . ?
C9 C10 1.3959(14) . ?
C10 C11 1.3930(14) . ?
C10 H10 0.9500 . ?
C11 C23 1.3923(14) . ?
C11 C12 1.5245(14) 2_665 ?
C12 C13 1.5197(14) . ?
C12 C56 1.5210(14) . ?
C12 C11 1.5245(14) 2_665 ?
C12 H12 1.0000 . ?
C13 C14 1.3955(14) . ?
C13 C22 1.4046(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.3872(18) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.382(2) . ?
C17 C54 1.387(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.3854(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.3930(16) . ?
C19 H19 0.9500 . ?
C20 C55 1.3918(17) . ?
C20 C21 1.4813(16) . ?
C22 C53 1.3865(14) . ?
C23 C30 1.3830(15) . ?
C24 C25 1.4802(16) . ?
C25 C70 1.3941(16) . ?
C25 C29 1.3958(16) . ?
C26 C27 1.387(2) . ?
C26 C70 1.3910(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.3854(18) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.3839(15) . ?
C30 H30 0.9500 . ?
C32 C33A 1.4770(16) . ?
C32 C33B 1.763(17) . ?
C33A C34A 1.396(2) . ?
C33A C38A 1.3983(19) . ?
C34A C35A 1.3913(19) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.389(2) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.386(3) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3854(19) . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
C33B C34B 1.35(3) . ?
C33B C38B 1.36(2) . ?
C34B C35B 1.37(2) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.47(3) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.39(3) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.39(3) . ?
C37B H37B 0.9500 . ?
C38B H38B 0.9500 . ?
C39 C40 1.3850(15) . ?
C39 C48 1.3958(14) . ?
C40 C41 1.3970(14) . ?
C40 H40 0.9500 . ?
C41 C46 1.4029(15) . ?
C41 C42 1.5413(15) . ?
C42 C44 1.5337(17) . ?
C42 C45 1.5404(17) . ?
C42 C43 1.5425(17) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.4107(15) . ?
C47 C48 1.3923(14) . ?
C47 C49 1.5386(15) . ?
C48 H48 0.9500 . ?
C49 C51 1.5329(18) . ?
C49 C50 1.5389(19) . ?
C49 C52 1.5394(17) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C54 C55 1.3889(17) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C65 1.3910(14) . ?
C56 C57 1.3922(14) . ?
C57 C58 1.3944(14) . ?
C57 H57 0.9500 . ?
C58 C59 1.4130(14) . ?
C58 C66 1.5384(15) . ?
C59 C60 1.4080(16) . ?
C60 C65 1.3967(15) . ?
C60 C61 1.5452(15) . ?
C61 C64 1.5361(18) . ?
C61 C63 1.5427(17) . ?
C61 C62 1.5455(17) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C66 C69 1.5337(17) . ?
C66 C68 1.5355(17) . ?
C66 C67 1.5397(16) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C71 C77 1.385(2) . ?
C71 C72 1.389(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.388(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.393(2) . ?
C73 H73 0.9500 . ?
C74 C76 1.380(2) . ?
C74 C75 1.510(2) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.391(2) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?

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
C5 O1 C6 117.47(8) . . ?
C21 O2 C22 124.83(9) . . ?
C24 O3 C23 117.31(8) . . ?
C32 O5 C31 116.63(9) . . ?
C46 O7 H7O 111.5(17) . . ?
C59 O10 H10O 108.1(17) . . ?
C16 C1 C2 120.25(12) . . ?
C16 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C1 C2 C3 120.10(13) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 119.66(12) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C15 120.10(11) . . ?
C3 C4 C5 122.22(10) . . ?
C15 C4 C5 117.57(11) . . ?
O8 C5 O1 122.74(10) . . ?
O8 C5 C4 125.93(10) . . ?
O1 C5 C4 111.30(9) . . ?
C53 C6 C7 123.48(9) . . ?
C53 C6 O1 118.81(9) . . ?
C7 C6 O1 117.61(9) . . ?
C6 C7 C14 116.94(9) . . ?
C6 C7 C8 118.74(9) . . ?
C14 C7 C8 124.32(9) . . ?
C7 C8 C9 111.57(8) . . ?
C7 C8 C39 115.12(8) . . ?
C9 C8 C39 112.87(8) . . ?
C7 C8 H8 105.4 . . ?
C9 C8 H8 105.4 . . ?
C39 C8 H8 105.4 . . ?
C31 C9 C10 117.24(9) . . ?
C31 C9 C8 120.32(9) . . ?
C10 C9 C8 122.45(9) . . ?
C11 C10 C9 122.69(9) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C23 C11 C10 117.07(9) . . ?
C23 C11 C12 120.26(9) . 2_665 ?
C10 C11 C12 122.65(9) . 2_665 ?
C13 C12 C56 116.60(8) . . ?
C13 C12 C11 110.76(8) . 2_665 ?
C56 C12 C11 109.75(8) . 2_665 ?
C13 C12 H12 106.4 . . ?
C56 C12 H12 106.4 . . ?
C11 C12 H12 106.4 2_665 . ?
C14 C13 C22 117.54(9) . . ?
C14 C13 C12 124.16(9) . . ?
C22 C13 C12 118.28(9) . . ?
C13 C14 C7 122.31(9) . . ?
C13 C14 H14 118.8 . . ?
C7 C14 H14 118.8 . . ?
C16 C15 C4 119.94(13) . . ?
C16 C15 H15 120.0 . . ?
C4 C15 H15 120.0 . . ?
C1 C16 C15 119.94(13) . . ?
C1 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C54 120.19(12) . . ?
C18 C17 H17 119.9 . . ?
C54 C17 H17 119.9 . . ?
C17 C18 C19 120.09(12) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 119.95(12) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C55 C20 C19 119.97(11) . . ?
C55 C20 C21 123.11(10) . . ?
C19 C20 C21 116.92(11) . . ?
O9 C21 O2 125.03(11) . . ?
O9 C21 C20 123.98(10) . . ?
O2 C21 C20 110.99(9) . . ?
C53 C22 O2 124.51(9) . . ?
C53 C22 C13 122.05(9) . . ?
O2 C22 C13 113.44(9) . . ?
C30 C23 C11 122.39(10) . . ?
C30 C23 O3 118.87(9) . . ?
C11 C23 O3 118.60(9) . . ?
O4 C24 O3 123.24(10) . . ?
O4 C24 C25 125.30(11) . . ?
O3 C24 C25 111.45(9) . . ?
C70 C25 C29 120.20(11) . . ?
C70 C25 C24 122.60(10) . . ?
C29 C25 C24 117.19(10) . . ?
C27 C26 C70 120.16(13) . . ?
C27 C26 H26 119.9 . . ?
C70 C26 H26 119.9 . . ?
C26 C27 C28 120.37(12) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.92(12) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C25 119.90(12) . . ?
C28 C29 H29 120.1 . . ?
C25 C29 H29 120.1 . . ?
C23 C30 C31 118.25(9) . . ?
C23 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C30 C31 C9 122.34(10) . . ?
C30 C31 O5 118.46(9) . . ?
C9 C31 O5 118.99(9) . . ?
O6 C32 O5 123.34(10) . . ?
O6 C32 C33A 124.61(12) . . ?
O5 C32 C33A 112.04(11) . . ?
O6 C32 C33B 144.5(6) . . ?
O5 C32 C33B 92.1(6) . . ?
C34A C33A C38A 120.71(12) . . ?
C34A C33A C32 121.65(12) . . ?
C38A C33A C32 117.55(13) . . ?
C35A C34A C33A 119.11(14) . . ?
C35A C34A H34A 120.4 . . ?
C33A C34A H34A 120.4 . . ?
C36A C35A C34A 119.73(15) . . ?
C36A C35A H35A 120.1 . . ?
C34A C35A H35A 120.1 . . ?
C37A C36A C35A 121.32(14) . . ?
C37A C36A H36A 119.3 . . ?
C35A C36A H36A 119.3 . . ?
C38A C37A C36A 119.34(15) . . ?
C38A C37A H37A 120.3 . . ?
C36A C37A H37A 120.3 . . ?
C37A C38A C33A 119.80(15) . . ?
C37A C38A H38A 120.1 . . ?
C33A C38A H38A 120.1 . . ?
C34B C33B C38B 128.0(16) . . ?
C34B C33B C32 131.5(13) . . ?
C38B C33B C32 100.3(14) . . ?
C33B C34B C35B 116.5(17) . . ?
C33B C34B H34B 121.7 . . ?
C35B C34B H34B 121.7 . . ?
C34B C35B C36B 116.1(18) . . ?
C34B C35B H35B 122.0 . . ?
C36B C35B H35B 122.0 . . ?
C37B C36B C35B 126.1(15) . . ?
C37B C36B H36B 117.0 . . ?
C35B C36B H36B 117.0 . . ?
C38B C37B C36B 113.0(17) . . ?
C38B C37B H37B 123.5 . . ?
C36B C37B H37B 123.5 . . ?
C33B C38B C37B 120.4(19) . . ?
C33B C38B H38B 119.8 . . ?
C37B C38B H38B 119.8 . . ?
C40 C39 C48 118.31(9) . . ?
C40 C39 C8 122.07(9) . . ?
C48 C39 C8 119.41(9) . . ?
C39 C40 C41 122.46(10) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C46 117.36(10) . . ?
C40 C41 C42 120.09(10) . . ?
C46 C41 C42 122.49(9) . . ?
C44 C42 C45 106.14(10) . . ?
C44 C42 C41 111.60(9) . . ?
C45 C42 C41 109.75(9) . . ?
C44 C42 C43 105.78(10) . . ?
C45 C42 C43 111.66(10) . . ?
C41 C42 C43 111.72(9) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O7 C46 C41 121.49(10) . . ?
O7 C46 C47 116.28(9) . . ?
C41 C46 C47 122.23(10) . . ?
C48 C47 C46 117.27(10) . . ?
C48 C47 C49 121.18(10) . . ?
C46 C47 C49 121.55(9) . . ?
C47 C48 C39 122.35(10) . . ?
C47 C48 H48 118.8 . . ?
C39 C48 H48 118.8 . . ?
C51 C49 C47 111.80(9) . . ?
C51 C49 C50 106.87(11) . . ?
C47 C49 C50 109.85(10) . . ?
C51 C49 C52 106.84(11) . . ?
C47 C49 C52 110.12(10) . . ?
C50 C49 C52 111.30(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C6 C53 C22 117.61(9) . . ?
C6 C53 H53 121.2 . . ?
C22 C53 H53 121.2 . . ?
C17 C54 C55 120.18(13) . . ?
C17 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C20 119.61(12) . . ?
C54 C55 H55 120.2 . . ?
C20 C55 H55 120.2 . . ?
C65 C56 C57 118.49(9) . . ?
C65 C56 C12 119.51(9) . . ?
C57 C56 C12 121.90(9) . . ?
C56 C57 C58 122.41(9) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 H57 118.8 . . ?
C57 C58 C59 116.93(9) . . ?
C57 C58 C66 121.13(9) . . ?
C59 C58 C66 121.94(9) . . ?
O10 C59 C60 121.54(10) . . ?
O10 C59 C58 115.82(10) . . ?
C60 C59 C58 122.64(10) . . ?
C65 C60 C59 116.91(10) . . ?
C65 C60 C61 120.68(10) . . ?
C59 C60 C61 122.40(10) . . ?
C64 C61 C63 105.88(10) . . ?
C64 C61 C60 111.54(9) . . ?
C63 C61 C60 111.11(9) . . ?
C64 C61 C62 106.37(10) . . ?
C63 C61 C62 110.58(10) . . ?
C60 C61 C62 111.13(10) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C56 C65 C60 122.49(10) . . ?
C56 C65 H65 118.8 . . ?
C60 C65 H65 118.8 . . ?
C69 C66 C68 107.17(10) . . ?
C69 C66 C58 111.41(9) . . ?
C68 C66 C58 110.66(9) . . ?
C69 C66 C67 106.77(10) . . ?
C68 C66 C67 110.00(10) . . ?
C58 C66 C67 110.71(9) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C26 C70 C25 119.44(11) . . ?
C26 C70 H70 120.3 . . ?
C25 C70 H70 120.3 . . ?
C77 C71 C72 119.37(15) . . ?
C77 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C73 C72 C71 120.03(15) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.98(16) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 H73 119.5 . . ?
C76 C74 C73 118.32(15) . . ?
C76 C74 C75 120.89(15) . . ?
C73 C74 C75 120.77(15) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 C77 121.29(14) . . ?
C74 C76 H76 119.4 . . ?
C77 C76 H76 119.4 . . ?
C71 C77 C76 119.99(15) . . ?
C71 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?

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
C16 C1 C2 C3 0.3(2) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C2 C3 C4 C15 -0.57(19) . . . . ?
C2 C3 C4 C5 175.69(12) . . . . ?
C6 O1 C5 O8 8.86(16) . . . . ?
C6 O1 C5 C4 -169.12(9) . . . . ?
C3 C4 C5 O8 -178.42(13) . . . . ?
C15 C4 C5 O8 -2.07(19) . . . . ?
C3 C4 C5 O1 -0.52(16) . . . . ?
C15 C4 C5 O1 175.83(11) . . . . ?
C5 O1 C6 C53 -79.41(13) . . . . ?
C5 O1 C6 C7 104.02(11) . . . . ?
C53 C6 C7 C14 -2.21(15) . . . . ?
O1 C6 C7 C14 174.19(9) . . . . ?
C53 C6 C7 C8 178.07(10) . . . . ?
O1 C6 C7 C8 -5.53(14) . . . . ?
C6 C7 C8 C9 64.57(12) . . . . ?
C14 C7 C8 C9 -115.13(11) . . . . ?
C6 C7 C8 C39 -165.12(9) . . . . ?
C14 C7 C8 C39 15.19(14) . . . . ?
C7 C8 C9 C31 -147.93(10) . . . . ?
C39 C8 C9 C31 80.60(12) . . . . ?
C7 C8 C9 C10 32.17(13) . . . . ?
C39 C8 C9 C10 -99.30(11) . . . . ?
C31 C9 C10 C11 1.32(15) . . . . ?
C8 C9 C10 C11 -178.78(9) . . . . ?
C9 C10 C11 C23 -0.54(15) . . . . ?
C9 C10 C11 C12 177.80(9) . . . 2_665 ?
C56 C12 C13 C14 -16.42(14) . . . . ?
C11 C12 C13 C14 110.03(11) 2_665 . . . ?
C56 C12 C13 C22 164.94(9) . . . . ?
C11 C12 C13 C22 -68.61(11) 2_665 . . . ?
C22 C13 C14 C7 0.56(15) . . . . ?
C12 C13 C14 C7 -178.09(9) . . . . ?
C6 C7 C14 C13 1.63(15) . . . . ?
C8 C7 C14 C13 -178.67(9) . . . . ?
C3 C4 C15 C16 0.2(2) . . . . ?
C5 C4 C15 C16 -176.21(13) . . . . ?
C2 C1 C16 C15 -0.6(2) . . . . ?
C4 C15 C16 C1 0.4(2) . . . . ?
C54 C17 C18 C19 -0.9(2) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C18 C19 C20 C55 0.59(18) . . . . ?
C18 C19 C20 C21 -178.72(11) . . . . ?
C22 O2 C21 O9 -6.92(19) . . . . ?
C22 O2 C21 C20 173.70(9) . . . . ?
C55 C20 C21 O9 178.06(13) . . . . ?
C19 C20 C21 O9 -2.66(18) . . . . ?
C55 C20 C21 O2 -2.56(16) . . . . ?
C19 C20 C21 O2 176.73(10) . . . . ?
C21 O2 C22 C53 4.67(17) . . . . ?
C21 O2 C22 C13 -174.59(10) . . . . ?
C14 C13 C22 C53 -2.37(15) . . . . ?
C12 C13 C22 C53 176.36(9) . . . . ?
C14 C13 C22 O2 176.91(9) . . . . ?
C12 C13 C22 O2 -4.36(13) . . . . ?
C10 C11 C23 C30 -0.55(16) . . . . ?
C12 C11 C23 C30 -178.94(10) 2_665 . . . ?
C10 C11 C23 O3 -176.28(9) . . . . ?
C12 C11 C23 O3 5.33(14) 2_665 . . . ?
C24 O3 C23 C30 62.22(13) . . . . ?
C24 O3 C23 C11 -121.90(11) . . . . ?
C23 O3 C24 O4 8.04(17) . . . . ?
C23 O3 C24 C25 -170.55(9) . . . . ?
O4 C24 C25 C70 173.42(13) . . . . ?
O3 C24 C25 C70 -8.03(16) . . . . ?
O4 C24 C25 C29 -7.41(19) . . . . ?
O3 C24 C25 C29 171.14(10) . . . . ?
C70 C26 C27 C28 0.3(2) . . . . ?
C26 C27 C28 C29 -0.1(2) . . . . ?
C27 C28 C29 C25 -0.4(2) . . . . ?
C70 C25 C29 C28 0.66(19) . . . . ?
C24 C25 C29 C28 -178.53(12) . . . . ?
C11 C23 C30 C31 0.80(17) . . . . ?
O3 C23 C30 C31 176.52(10) . . . . ?
C23 C30 C31 C9 0.04(17) . . . . ?
C23 C30 C31 O5 174.82(10) . . . . ?
C10 C9 C31 C30 -1.06(16) . . . . ?
C8 C9 C31 C30 179.04(10) . . . . ?
C10 C9 C31 O5 -175.81(9) . . . . ?
C8 C9 C31 O5 4.28(15) . . . . ?
C32 O5 C31 C30 64.55(14) . . . . ?
C32 O5 C31 C9 -120.49(11) . . . . ?
C31 O5 C32 O6 13.48(17) . . . . ?
C31 O5 C32 C33A -164.85(10) . . . . ?
C31 O5 C32 C33B -164.9(5) . . . . ?
O6 C32 C33A C34A -165.92(13) . . . . ?
O5 C32 C33A C34A 12.38(17) . . . . ?
O6 C32 C33A C38A 10.61(19) . . . . ?
O5 C32 C33A C38A -171.08(11) . . . . ?
C38A C33A C34A C35A -0.1(2) . . . . ?
C32 C33A C34A C35A 176.34(13) . . . . ?
C33A C34A C35A C36A -0.1(2) . . . . ?
C34A C35A C36A C37A 0.6(2) . . . . ?
C35A C36A C37A C38A -0.8(2) . . . . ?
C36A C37A C38A C33A 0.6(2) . . . . ?
C34A C33A C38A C37A -0.1(2) . . . . ?
C32 C33A C38A C37A -176.71(13) . . . . ?
O6 C32 C33B C34B -163.3(12) . . . . ?
O5 C32 C33B C34B 14.4(16) . . . . ?
O6 C32 C33B C38B 11.1(16) . . . . ?
O5 C32 C33B C38B -171.3(10) . . . . ?
C38B C33B C34B C35B 0(3) . . . . ?
C32 C33B C34B C35B 173.3(14) . . . . ?
C33B C34B C35B C36B -2(2) . . . . ?
C34B C35B C36B C37B 3(3) . . . . ?
C35B C36B C37B C38B -2(3) . . . . ?
C34B C33B C38B C37B 0(3) . . . . ?
C32 C33B C38B C37B -174.3(15) . . . . ?
C36B C37B C38B C33B 0(3) . . . . ?
C7 C8 C39 C40 -126.66(10) . . . . ?
C9 C8 C39 C40 3.02(13) . . . . ?
C7 C8 C39 C48 58.68(12) . . . . ?
C9 C8 C39 C48 -171.64(9) . . . . ?
C48 C39 C40 C41 1.40(16) . . . . ?
C8 C39 C40 C41 -173.31(10) . . . . ?
C39 C40 C41 C46 -2.08(16) . . . . ?
C39 C40 C41 C42 175.09(10) . . . . ?
C40 C41 C42 C44 0.62(15) . . . . ?
C46 C41 C42 C44 177.64(11) . . . . ?
C40 C41 C42 C45 -116.75(11) . . . . ?
C46 C41 C42 C45 60.26(14) . . . . ?
C40 C41 C42 C43 118.83(11) . . . . ?
C46 C41 C42 C43 -64.15(14) . . . . ?
C40 C41 C46 O7 -179.14(10) . . . . ?
C42 C41 C46 O7 3.77(16) . . . . ?
C40 C41 C46 C47 1.66(16) . . . . ?
C42 C41 C46 C47 -175.43(10) . . . . ?
O7 C46 C47 C48 -179.84(10) . . . . ?
C41 C46 C47 C48 -0.60(16) . . . . ?
O7 C46 C47 C49 -0.53(16) . . . . ?
C41 C46 C47 C49 178.70(10) . . . . ?
C46 C47 C48 C39 -0.13(16) . . . . ?
C49 C47 C48 C39 -179.44(10) . . . . ?
C40 C39 C48 C47 -0.25(16) . . . . ?
C8 C39 C48 C47 174.61(10) . . . . ?
C48 C47 C49 C51 -0.88(17) . . . . ?
C46 C47 C49 C51 179.84(12) . . . . ?
C48 C47 C49 C50 -119.34(11) . . . . ?
C46 C47 C49 C50 61.38(13) . . . . ?
C48 C47 C49 C52 117.73(12) . . . . ?
C46 C47 C49 C52 -61.54(14) . . . . ?
C7 C6 C53 C22 0.52(16) . . . . ?
O1 C6 C53 C22 -175.83(9) . . . . ?
O2 C22 C53 C6 -177.34(10) . . . . ?
C13 C22 C53 C6 1.86(16) . . . . ?
C18 C17 C54 C55 1.0(2) . . . . ?
C17 C54 C55 C20 -0.2(2) . . . . ?
C19 C20 C55 C54 -0.53(18) . . . . ?
C21 C20 C55 C54 178.73(12) . . . . ?
C13 C12 C56 C65 -114.67(11) . . . . ?
C11 C12 C56 C65 118.38(10) 2_665 . . . ?
C13 C12 C56 C57 68.90(13) . . . . ?
C11 C12 C56 C57 -58.05(12) 2_665 . . . ?
C65 C56 C57 C58 -0.16(15) . . . . ?
C12 C56 C57 C58 176.30(9) . . . . ?
C56 C57 C58 C59 -2.76(15) . . . . ?
C56 C57 C58 C66 177.97(10) . . . . ?
C57 C58 C59 O10 -175.67(10) . . . . ?
C66 C58 C59 O10 3.60(15) . . . . ?
C57 C58 C59 C60 4.49(16) . . . . ?
C66 C58 C59 C60 -176.24(10) . . . . ?
O10 C59 C60 C65 177.00(10) . . . . ?
C58 C59 C60 C65 -3.17(16) . . . . ?
O10 C59 C60 C61 -2.19(16) . . . . ?
C58 C59 C60 C61 177.64(10) . . . . ?
C65 C60 C61 C64 4.35(15) . . . . ?
C59 C60 C61 C64 -176.49(11) . . . . ?
C65 C60 C61 C63 122.24(12) . . . . ?
C59 C60 C61 C63 -58.60(14) . . . . ?
C65 C60 C61 C62 -114.18(12) . . . . ?
C59 C60 C61 C62 64.98(14) . . . . ?
C57 C56 C65 C60 1.61(16) . . . . ?
C12 C56 C65 C60 -174.94(10) . . . . ?
C59 C60 C65 C56 0.01(16) . . . . ?
C61 C60 C65 C56 179.21(10) . . . . ?
C57 C58 C66 C69 -7.14(14) . . . . ?
C59 C58 C66 C69 173.63(10) . . . . ?
C57 C58 C66 C68 111.99(12) . . . . ?
C59 C58 C66 C68 -67.25(13) . . . . ?
C57 C58 C66 C67 -125.79(11) . . . . ?
C59 C58 C66 C67 54.98(14) . . . . ?
C27 C26 C70 C25 -0.1(2) . . . . ?
C29 C25 C70 C26 -0.44(19) . . . . ?
C24 C25 C70 C26 178.71(12) . . . . ?
C77 C71 C72 C73 -0.3(3) . . . . ?
C71 C72 C73 C74 -0.7(3) . . . . ?
C72 C73 C74 C76 1.2(3) . . . . ?
C72 C73 C74 C75 179.85(19) . . . . ?
C73 C74 C76 C77 -0.8(2) . . . . ?
C75 C74 C76 C77 -179.47(18) . . . . ?
C72 C71 C77 C76 0.6(2) . . . . ?
C74 C76 C77 C71 -0.1(2) . . . . ?

_refine_diff_density_max         3.520
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1934746'
loop_
_audit_author_name
_audit_author_address
'Yoshitaka Matsushita'
;National Institute for Materials Science
Japan
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            rccc-2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C226.36 H257.54 O43.98'
_chemical_formula_weight         3681.88

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/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.154(5)
_cell_length_b                   19.669(5)
_cell_length_c                   25.429(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.270(8)
_cell_angle_gamma                90
_cell_volume                     10580(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9520
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      23.62

_exptl_crystal_description       Chunk
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             3935
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8370
_exptl_absorpt_correction_T_max  0.8981
_exptl_absorpt_process_details   
;
CrystalClear (Rigaku, 1997--2002)
;
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            38563
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.963
_diffrn_reflns_theta_max         24.897
_diffrn_reflns_theta_full        24.897
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measured_fraction_theta_full 0.843
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_Laue_measured_fraction_full 0.843
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_point_group_measured_fraction_full 0.843
_reflns_number_total             15528
_reflns_number_gt                9934
_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       'CrystalClear (Rigaku, 1997--2002)'
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15528
_refine_ls_number_parameters     1205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2832
_refine_ls_R_factor_gt           0.2119
_refine_ls_wR_factor_ref         0.5675
_refine_ls_wR_factor_gt          0.5429
_refine_ls_goodness_of_fit_ref   2.195
_refine_ls_restrained_S_all      2.195
_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
O01 O -0.0799(10) 0.1420(11) 0.4557(8) 0.096(9) Uiso 0.60(3) 1 d . . P . .
C1O C -0.0919(13) 0.1450(15) 0.5167(11) 0.083(9) Uiso 0.60(3) 1 d . . P . .
O02 O -0.0542(14) 0.0646(15) 0.5503(11) 0.096(11) Uiso 0.43(3) 1 d . . P . .
C2O C -0.0951(16) 0.0283(18) 0.5692(12) 0.062(10) Uiso 0.43(3) 1 d . . P . .
O03 O 0.3212(12) 0.0272(14) 0.5044(9) 0.081(12) Uiso 0.41(4) 1 d . . P . .
O04 O 0.1760(18) -0.061(2) 0.5107(14) 0.18(2) Uiso 0.55(6) 1 d . . P . .
O20A O 0.1536(11) 0.8550(12) 0.3288(8) 0.084(4) Uiso 0.5 1 d . . P . .
O20B O 0.1837(11) 0.8299(12) 0.4202(8) 0.084(4) Uiso 0.5 1 d . . P . .
C01 C 0.1601(12) 0.1620(14) 0.5050(10) 0.080(8) Uiso 0.63(2) 1 d . . P . .
H040 H 0.157990 0.184145 0.539875 0.096 Uiso 0.63(2) 1 calc R U P . .
H041 H 0.192606 0.185537 0.483869 0.096 Uiso 0.63(2) 1 calc R U P . .
C02 C 0.1780(15) 0.0863(16) 0.5116(12) 0.102(10) Uiso 0.63(2) 1 d . . P . .
H042 H 0.145788 0.063435 0.533465 0.122 Uiso 0.63(2) 1 calc R U P . .
H043 H 0.178080 0.064075 0.476644 0.122 Uiso 0.63(2) 1 calc R U P . .
C03 C 0.0991(15) 0.1666(18) 0.4788(12) 0.105(10) Uiso 0.63(2) 1 d . . P . .
H044 H 0.102466 0.144121 0.444094 0.126 Uiso 0.63(2) 1 calc R U P . .
H045 H 0.089748 0.215218 0.472357 0.126 Uiso 0.63(2) 1 calc R U P . .
C04 C 0.2399(12) 0.0782(13) 0.5360(9) 0.074(7) Uiso 0.63(2) 1 d . . P . .
H04A H 0.241061 0.101772 0.570451 0.089 Uiso 0.63(2) 1 calc R U P . .
H04B H 0.273028 0.097989 0.513323 0.089 Uiso 0.63(2) 1 calc R U P . .
C05 C 0.0428(12) 0.1351(14) 0.5083(10) 0.078(8) Uiso 0.63(2) 1 d . . P . .
H05A H 0.009976 0.121856 0.483017 0.116 Uiso 0.63(2) 1 calc R U P . .
H05B H 0.025488 0.168586 0.532954 0.116 Uiso 0.63(2) 1 calc R U P . .
H05C H 0.057057 0.094953 0.527852 0.116 Uiso 0.63(2) 1 calc R U P . .
C06 C 0.2512(15) 0.0017(16) 0.5435(12) 0.106(10) Uiso 0.63(2) 1 d . . P . .
H06A H 0.213294 -0.019316 0.558335 0.159 Uiso 0.63(2) 1 calc R U P . .
H06B H 0.287037 -0.005225 0.567503 0.159 Uiso 0.63(2) 1 calc R U P . .
H06C H 0.260617 -0.019145 0.509420 0.159 Uiso 0.63(2) 1 calc R U P . .
C1 C 0.4022(7) 0.0483(8) 0.4212(6) 0.061(4) Uiso 0.933(18) 1 d . . P . .
C2 C 0.4044(19) 0.072(2) 0.4716(15) 0.196(15) Uiso 0.933(18) 1 d . . P . .
C3 C 0.4870(16) 0.1008(17) 0.4679(12) 0.156(11) Uiso 0.933(18) 1 d . . P . .
C4A C 0.5673(7) 0.1204(8) 0.4726(5) 0.008(3) Uiso 0.466(9) 1 d . . P . .
C4B C 0.5113(17) 0.1219(19) 0.5219(13) 0.081(10) Uiso 0.466(9) 1 d . . P . .
C5 C 0.3974(8) 0.1447(9) 0.5049(6) 0.074(5) Uiso 0.933(18) 1 d . . P . .
C6 C 0.5827(13) 0.1578(15) 0.5226(11) 0.134(9) Uiso 0.933(18) 1 d . . P . .
C7 C 0.6552(7) 0.2020(7) 0.5315(5) 0.056(4) Uiso 0.933(18) 1 d . . P . .
C8 C 0.5573(7) 0.1275(8) 0.5883(5) 0.059(4) Uiso 0.933(18) 1 d . . P . .
C10 C 0.598(2) 0.192(2) 0.5777(17) 0.210(16) Uiso 0.933(18) 1 d . . P . .
O1 O 0.1035(3) 0.5486(4) 0.4859(2) 0.0381(18) Uani 1 1 d . . . . .
O2 O 0.4803(3) 0.3169(4) 0.3959(2) 0.0354(17) Uani 1 1 d . . . . .
O3 O 0.2293(3) 0.3439(4) 0.4923(2) 0.0385(18) Uani 1 1 d . . . . .
O4 O 0.0183(3) 0.6636(4) 0.3749(2) 0.0353(17) Uani 1 1 d . . . . .
O5 O 0.3958(3) 0.4541(4) 0.4929(2) 0.0362(17) Uani 1 1 d . . . . .
O6 O 0.2808(3) 0.1953(4) 0.3983(3) 0.0396(18) Uani 1 1 d . . . . .
O7 O 0.2689(3) 0.6604(4) 0.4713(3) 0.0400(18) Uani 1 1 d . . . . .
O8 O 0.5323(4) 0.4658(4) 0.1833(3) 0.048(2) Uani 1 1 d . . . . .
H8O H 0.578896 0.461142 0.188516 0.073 Uiso 1 1 d R U . . .
O9 O 0.4761(3) 0.2870(4) 0.4815(3) 0.049(2) Uani 1 1 d . . . . .
O10 O 0.1063(3) 0.2071(4) 0.2006(3) 0.047(2) Uani 1 1 d . . . . .
H10O H 0.114832 0.245590 0.161283 0.070 Uiso 1 1 d R U . . .
O11 O 0.3998(3) 0.7290(4) 0.1687(3) 0.048(2) Uani 1 1 d . . . . .
H11O H 0.396034 0.795141 0.191605 0.072 Uiso 1 1 d R U . . .
O12 O 0.4501(3) 0.5323(5) 0.5395(3) 0.049(2) Uani 1 1 d . . . . .
O13 O 0.0505(4) 0.4811(5) 0.5418(3) 0.053(2) Uani 1 1 d . . . . .
O14 O -0.0452(3) 0.4451(4) 0.1916(3) 0.050(2) Uani 1 1 d . . . . .
H14O H -0.094105 0.471673 0.198838 0.011(19) Uiso 1 1 d R . . . .
O15 O 0.2210(4) 0.6011(5) 0.5386(3) 0.052(2) Uani 1 1 d . . . . .
O16 O 0.3212(4) 0.1530(4) 0.3231(3) 0.057(2) Uani 1 1 d . . . . .
O17 O 0.0263(4) 0.7145(5) 0.4548(3) 0.057(2) Uani 1 1 d . . . . .
O18 O 0.2772(4) 0.4144(5) 0.5508(3) 0.052(2) Uani 1 1 d . . . . .
C00J C 0.5072(5) 0.3045(6) 0.4428(4) 0.035(3) Uani 1 1 d . . . . .
C00K C 0.5050(4) 0.4627(5) 0.2328(4) 0.033(2) Uani 1 1 d . . . . .
C00L C 0.5437(5) 0.4621(6) 0.2768(4) 0.036(3) Uani 1 1 d . . . . .
C00M C 0.4359(5) 0.4745(7) 0.5330(4) 0.036(3) Uani 1 1 d . . . . .
C00N C 0.1307(4) 0.4917(6) 0.4612(3) 0.034(2) Uani 1 1 d . . . . .
C00O C 0.0633(5) 0.5373(7) 0.5277(4) 0.040(3) Uani 1 1 d . . . . .
C00P C 0.0794(4) 0.5361(5) 0.3793(4) 0.031(2) Uani 1 1 d . . . . .
H00P H 0.043739 0.547697 0.403360 0.038 Uiso 1 1 calc R U . . .
C00Q C 0.3543(4) 0.5556(6) 0.3763(4) 0.035(3) Uani 1 1 d . . . . .
H00Q H 0.362195 0.555758 0.339502 0.042 Uiso 1 1 calc R U . . .
C00R C 0.0852(4) 0.6664(6) 0.3713(4) 0.038(3) Uani 1 1 d . . . . .
C00S C 0.3827(4) 0.3786(6) 0.3885(3) 0.030(2) Uani 1 1 d . . . . .
C00T C 0.4136(4) 0.3174(6) 0.3931(3) 0.030(2) Uani 1 1 d . . . . .
C00U C 0.4390(4) 0.4611(6) 0.2351(4) 0.034(2) Uani 1 1 d . . . . .
C00V C 0.2189(5) 0.2812(6) 0.1526(4) 0.046(3) Uani 1 1 d . . . . .
H00A H 0.248757 0.273219 0.123970 0.069 Uiso 1 1 calc R U . . .
H00B H 0.218966 0.329630 0.161836 0.069 Uiso 1 1 calc R U . . .
H00C H 0.176325 0.267763 0.141359 0.069 Uiso 1 1 calc R U . . .
C00W C 0.2742(5) 0.3597(7) 0.5290(4) 0.041(3) Uani 1 1 d . . . . .
C00X C 0.0515(5) 0.4767(6) 0.2363(3) 0.035(3) Uani 1 1 d . . . . .
C00Y C 0.1305(5) 0.2360(6) 0.2462(4) 0.037(3) Uani 1 1 d . . . . .
C00Z C 0.1175(5) 0.7238(7) 0.3674(4) 0.045(3) Uani 1 1 d . . . . .
H00Z H 0.095028 0.765648 0.366452 0.054 Uiso 1 1 calc R U . . .
C010 C -0.0141(5) 0.4675(6) 0.2371(4) 0.041(3) Uani 1 1 d . . . . .
C011 C 0.3837(5) 0.6852(6) 0.3081(4) 0.039(3) Uani 1 1 d . . . . .
H011 H 0.408344 0.682347 0.339398 0.047 Uiso 1 1 calc R U . . .
C012 C 0.1669(4) 0.4496(5) 0.4919(4) 0.031(2) Uani 1 1 d . . . . .
H012 H 0.173985 0.458172 0.528238 0.038 Uiso 1 1 calc R U . . .
C013 C 0.2717(5) 0.7835(6) 0.1487(4) 0.046(3) Uani 1 1 d . . . . .
H01A H 0.310004 0.789352 0.127674 0.069 Uiso 1 1 calc R U . . .
H01B H 0.273283 0.813976 0.179151 0.069 Uiso 1 1 calc R U . . .
H01C H 0.234490 0.794286 0.127160 0.069 Uiso 1 1 calc R U . . .
C014 C 0.4481(5) 0.4555(6) 0.3324(4) 0.035(2) Uani 1 1 d . . . . .
C015 C 0.3043(4) 0.6048(6) 0.4517(4) 0.034(2) Uani 1 1 d . . . . .
C016 C 0.3172(5) 0.6076(6) 0.3981(4) 0.039(3) Uani 1 1 d . . . . .
C017 C 0.3153(5) 0.2567(6) 0.3934(4) 0.037(3) Uani 1 1 d . . . . .
C018 C 0.1828(4) 0.3782(6) 0.4136(4) 0.032(2) Uani 1 1 d . . . . .
C019 C 0.0486(4) 0.5106(6) 0.3278(4) 0.035(3) Uani 1 1 d . . . . .
C01A C 0.1435(5) 0.4270(6) 0.3857(4) 0.039(3) Uani 1 1 d . . . . .
H01D H 0.134902 0.418783 0.349520 0.046 Uiso 1 1 calc R U . . .
C01B C 0.1819(5) 0.2912(6) 0.3367(4) 0.036(2) Uani 1 1 d . . . . .
C01C C 0.3086(5) 0.6995(6) 0.2179(4) 0.038(3) Uani 1 1 d . . . . .
C01D C 0.1185(4) 0.4832(6) 0.4076(4) 0.032(2) Uani 1 1 d . . . . .
C01E C 0.3759(5) 0.7103(6) 0.2166(4) 0.037(3) Uani 1 1 d . . . . .
C01F C 0.5128(5) 0.4578(6) 0.3288(4) 0.041(3) Uani 1 1 d . . . . .
H01F H 0.537899 0.456730 0.359838 0.049 Uiso 1 1 calc R U . . .
C01G C 0.2383(5) 0.2397(6) 0.2002(4) 0.036(3) Uani 1 1 d . . . . .
C01H C 0.1924(5) 0.3936(6) 0.4667(4) 0.042(3) Uani 1 1 d . . . . .
C01I C 0.4547(5) 0.4155(7) 0.5647(4) 0.049(3) Uani 1 1 d . . . . .
H01E H 0.472611 0.380503 0.541767 0.073 Uiso 1 1 calc R U . . .
H01G H 0.417654 0.397181 0.582834 0.073 Uiso 1 1 calc R U . . .
H01H H 0.486485 0.429477 0.590735 0.073 Uiso 1 1 calc R U . . .
C01J C 0.2828(5) 0.1494(6) 0.3594(4) 0.042(3) Uani 1 1 d . . . . .
C01K C 0.4866(5) 0.7069(6) 0.2583(4) 0.044(3) Uani 1 1 d . . . . .
C01L C -0.0493(4) 0.4815(6) 0.2834(4) 0.035(2) Uani 1 1 d . . . . .
C01M C 0.3193(5) 0.6736(6) 0.3107(4) 0.038(3) Uani 1 1 d . . . . .
C01N C 0.0176(5) 0.2310(6) 0.2889(4) 0.042(3) Uani 1 1 d . . . . .
C01O C 0.0892(5) 0.4646(7) 0.1844(4) 0.046(3) Uani 1 1 d . . . . .
C01P C 0.3811(4) 0.2551(6) 0.3953(4) 0.036(3) Uani 1 1 d . . . . .
H01P H 0.403277 0.213199 0.398043 0.043 Uiso 1 1 calc R U . . .
C01Q C 0.4134(5) 0.7011(6) 0.2608(4) 0.037(3) Uani 1 1 d . . . . .
C01R C 0.3273(5) 0.4679(7) 0.2007(4) 0.046(3) Uani 1 1 d . . . . .
H01I H 0.319711 0.508890 0.221649 0.068 Uiso 1 1 calc R U . . .
H01J H 0.316553 0.427597 0.221425 0.068 Uiso 1 1 calc R U . . .
H01K H 0.301067 0.469240 0.168855 0.068 Uiso 1 1 calc R U . . .
C01S C -0.0142(5) 0.2714(7) 0.2463(4) 0.048(3) Uani 1 1 d . . . . .
H01L H -0.015575 0.319396 0.256452 0.071 Uiso 1 1 calc R U . . .
H01M H -0.057422 0.254514 0.241109 0.071 Uiso 1 1 calc R U . . .
H01N H 0.009481 0.266522 0.213497 0.071 Uiso 1 1 calc R U . . .
C01T C 0.4115(4) 0.4573(6) 0.2854(3) 0.032(2) Uani 1 1 d . . . . .
H01T H 0.366685 0.455939 0.287969 0.039 Uiso 1 1 calc R U . . .
C01U C 0.3686(4) 0.5065(6) 0.4611(4) 0.034(3) Uani 1 1 d . . . . .
C01V C 0.2168(5) 0.6628(6) 0.3650(4) 0.037(3) Uani 1 1 d . . . . .
C01W C 0.2819(5) 0.6819(6) 0.2666(4) 0.036(2) Uani 1 1 d . . . . .
H01W H 0.237506 0.675531 0.269115 0.043 Uiso 1 1 calc R U . . .
C01X C 0.4198(4) 0.4459(5) 0.3861(4) 0.031(2) Uani 1 1 d . . . . .
H01X H 0.456387 0.440383 0.410840 0.038 Uiso 1 1 calc R U . . .
C01Y C 0.3066(5) 0.2571(7) 0.2124(4) 0.046(3) Uani 1 1 d . . . . .
H01O H 0.332630 0.247886 0.181379 0.070 Uiso 1 1 calc R U . . .
H01Q H 0.321521 0.229322 0.241908 0.070 Uiso 1 1 calc R U . . .
H01R H 0.309828 0.305330 0.221621 0.070 Uiso 1 1 calc R U . . .
C01Z C 0.3164(4) 0.3777(6) 0.3863(3) 0.032(2) Uani 1 1 d . . . . .
H01Z H 0.293997 0.419298 0.382383 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3157(5) 0.3004(7) 0.5379(4) 0.055(4) Uani 1 1 d . . . . .
H2A H 0.291252 0.263601 0.553993 0.083 Uiso 1 1 calc R U . . .
H2B H 0.350555 0.313267 0.561389 0.083 Uiso 1 1 calc R U . . .
H2C H 0.332798 0.284911 0.504211 0.083 Uiso 1 1 calc R U . . .
C21 C 0.2824(5) 0.3159(6) 0.3897(4) 0.035(3) Uani 1 1 d . . . . .
C22 C 0.2182(5) 0.2789(6) 0.2932(4) 0.037(3) Uani 1 1 d . . . . .
H22 H 0.261778 0.290552 0.295102 0.045 Uiso 1 1 calc R U . . .
O19 O 0.2195(4) 0.7834(6) 0.3656(6) 0.106(5) Uani 1 1 d . . . . .
C024 C 0.0911(5) 0.2466(6) 0.2892(4) 0.041(3) Uani 1 1 d . . . . .
C025 C 0.1188(5) 0.2750(6) 0.3346(4) 0.041(3) Uani 1 1 d . . . . .
H025 H 0.093232 0.283129 0.364524 0.049 Uiso 1 1 calc R U . . .
C026 C -0.0051(5) 0.6899(6) 0.4201(4) 0.038(3) Uani 1 1 d . . . . .
C027 C 0.1831(4) 0.6050(6) 0.3679(3) 0.035(3) Uani 1 1 d . . . . .
H027 H 0.206046 0.563517 0.367735 0.042 Uiso 1 1 calc R U . . .
C028 C 0.1962(5) 0.2509(6) 0.2465(4) 0.038(3) Uani 1 1 d . . . . .
C029 C 0.2391(6) 0.1605(6) 0.1855(4) 0.049(3) Uani 1 1 d . . . . .
H02D H 0.196821 0.146458 0.173925 0.073 Uiso 1 1 calc R U . . .
H02E H 0.251513 0.133924 0.216527 0.073 Uiso 1 1 calc R U . . .
H02F H 0.269431 0.152549 0.157176 0.073 Uiso 1 1 calc R U . . .
C02A C -0.0168(4) 0.5013(6) 0.3290(4) 0.039(3) Uani 1 1 d . . . . .
H02G H -0.039336 0.508451 0.360764 0.047 Uiso 1 1 calc R U . . .
C02B C 0.3967(5) 0.4649(6) 0.1854(4) 0.037(3) Uani 1 1 d . . . . .
C02C C 0.1155(5) 0.6002(6) 0.3713(4) 0.036(3) Uani 1 1 d . . . . .
C02D C -0.0757(5) 0.6784(8) 0.4230(5) 0.052(3) Uani 1 1 d . . . . .
H02H H -0.095021 0.688645 0.388850 0.079 Uiso 1 1 calc R U . . .
H02I H -0.093773 0.708166 0.449941 0.079 Uiso 1 1 calc R U . . .
H02J H -0.084033 0.630818 0.432211 0.079 Uiso 1 1 calc R U . . .
C02E C 0.0090(5) 0.1517(6) 0.2811(5) 0.049(3) Uani 1 1 d . . . . .
H02K H 0.031764 0.137135 0.249577 0.073 Uiso 1 1 calc R U . . .
H02L H -0.036042 0.141107 0.277054 0.073 Uiso 1 1 calc R U . . .
H02M H 0.025930 0.127707 0.311875 0.073 Uiso 1 1 calc R U . . .
C02F C 0.0829(6) 0.3911(7) 0.1657(4) 0.052(3) Uani 1 1 d . . . . .
H02N H 0.038139 0.380381 0.160021 0.078 Uiso 1 1 calc R U . . .
H02O H 0.100495 0.360532 0.192425 0.078 Uiso 1 1 calc R U . . .
H02P H 0.105972 0.385349 0.132686 0.078 Uiso 1 1 calc R U . . .
C02G C 0.3807(4) 0.5022(6) 0.4081(4) 0.033(2) Uani 1 1 d . . . . .
C02H C 0.5760(5) 0.3108(6) 0.4415(4) 0.044(3) Uiso 1 1 d . . . . .
H02Q H 0.592630 0.284909 0.411753 0.066 Uiso 1 1 calc R U . . .
H02R H 0.593971 0.293060 0.474365 0.066 Uiso 1 1 calc R U . . .
H02S H 0.587541 0.358833 0.437682 0.066 Uiso 1 1 calc R U . . .
C02I C 0.2106(5) 0.3146(6) 0.3894(4) 0.038(3) Uani 1 1 d . . . . .
H02T H 0.199444 0.277573 0.414694 0.045 Uiso 1 1 calc R U . . .
C02J C 0.5169(5) 0.6888(8) 0.3114(5) 0.057(4) Uani 1 1 d . . . . .
H02U H 0.497011 0.647569 0.325331 0.086 Uiso 1 1 calc R U . . .
H02V H 0.510801 0.726360 0.336107 0.086 Uiso 1 1 calc R U . . .
H02W H 0.562215 0.680705 0.306570 0.086 Uiso 1 1 calc R U . . .
C02K C 0.2674(6) 0.7091(7) 0.1678(4) 0.052(3) Uani 1 1 d . . . . .
C02L C 0.3300(4) 0.5549(6) 0.4841(4) 0.036(3) Uani 1 1 d . . . . .
H02X H 0.321463 0.554111 0.520765 0.043 Uiso 1 1 calc R U . . .
C02M C -0.1529(5) 0.5165(8) 0.2413(5) 0.059(4) Uani 1 1 d . . . . .
H02Y H -0.132595 0.504060 0.208122 0.070 Uiso 1 1 calc R U . . .
H02Z H -0.145252 0.564732 0.248662 0.070 Uiso 1 1 calc R U . . .
H02" H -0.198505 0.508366 0.238579 0.070 Uiso 1 1 calc R U . . .
C02N C 0.6465(5) 0.4629(7) 0.3294(4) 0.053(3) Uani 1 1 d . . . . .
H010 H 0.692687 0.461528 0.326612 0.079 Uiso 1 1 calc R U . . .
H013 H 0.631825 0.423320 0.349264 0.079 Uiso 1 1 calc R U . . .
H014 H 0.633771 0.504627 0.347533 0.079 Uiso 1 1 calc R U . . .
C02O C -0.1243(4) 0.4717(6) 0.2877(5) 0.046(3) Uani 1 1 d . . . . .
C02P C 0.0402(6) 0.6054(7) 0.5501(5) 0.055(3) Uani 1 1 d . . . . .
H015 H -0.006160 0.606241 0.549911 0.066 Uiso 1 1 calc R U . . .
H016 H 0.056149 0.642777 0.528350 0.066 Uiso 1 1 calc R U . . .
H017 H 0.055722 0.610720 0.586190 0.066 Uiso 1 1 calc R U . . .
C02Q C 0.5055(5) 0.7813(6) 0.2472(5) 0.046(3) Uani 1 1 d . . . . .
H018 H 0.551560 0.785668 0.248977 0.069 Uiso 1 1 calc R U . . .
H019 H 0.486185 0.811071 0.273560 0.069 Uiso 1 1 calc R U . . .
H020 H 0.490576 0.794322 0.212100 0.069 Uiso 1 1 calc R U . . .
C02R C 0.0684(7) 0.5132(8) 0.1392(4) 0.063(4) Uani 1 1 d . . . . .
H01S H 0.098934 0.510463 0.110432 0.095 Uiso 1 1 calc R U . . .
H01U H 0.066758 0.559954 0.152482 0.095 Uiso 1 1 calc R U . . .
H01V H 0.026512 0.499786 0.126364 0.095 Uiso 1 1 calc R U . . .
C02S C 0.4075(6) 0.4037(7) 0.1501(4) 0.056(3) Uani 1 1 d . . . . .
H02A H 0.375527 0.402970 0.122148 0.083 Uiso 1 1 calc R U . . .
H02B H 0.404426 0.361943 0.171003 0.083 Uiso 1 1 calc R U . . .
H02C H 0.449706 0.406630 0.134477 0.083 Uiso 1 1 calc R U . . .
C02T C 0.6172(5) 0.4618(6) 0.2742(4) 0.045(3) Uani 1 1 d . . . . .
C02U C 0.1977(6) 0.6978(7) 0.1804(5) 0.060(4) Uani 1 1 d . . . . .
H023 H 0.174612 0.686719 0.148014 0.090 Uiso 1 1 calc R U . . .
H024 H 0.180034 0.739323 0.195834 0.090 Uiso 1 1 calc R U . . .
H026 H 0.193600 0.660240 0.205461 0.090 Uiso 1 1 calc R U . . .
C02V C 0.1607(6) 0.4764(7) 0.1936(4) 0.053(3) Uani 1 1 d . . . . .
H028 H 0.184500 0.458262 0.163809 0.079 Uiso 1 1 calc R U . . .
H029 H 0.173942 0.453235 0.225964 0.079 Uiso 1 1 calc R U . . .
H030 H 0.168903 0.525278 0.196997 0.079 Uiso 1 1 calc R U . . .
C02W C 0.2847(6) 0.6624(7) 0.1253(4) 0.053(3) Uani 1 1 d . . . . .
H031 H 0.265612 0.678032 0.092235 0.079 Uiso 1 1 calc R U . . .
H032 H 0.269309 0.616675 0.133467 0.079 Uiso 1 1 calc R U . . .
H033 H 0.330819 0.661431 0.121704 0.079 Uiso 1 1 calc R U . . .
C02X C 0.6400(5) 0.3977(7) 0.2466(5) 0.057(3) Uani 1 1 d . . . . .
H034 H 0.611727 0.387404 0.216997 0.086 Uiso 1 1 calc R U . . .
H035 H 0.639861 0.359661 0.271443 0.086 Uiso 1 1 calc R U . . .
H036 H 0.682972 0.404919 0.233545 0.086 Uiso 1 1 calc R U . . .
C02Y C 0.2885(5) 0.6650(7) 0.3670(5) 0.051(3) Uani 1 1 d . . . . .
H037 H 0.299403 0.707426 0.386705 0.061 Uiso 1 1 calc R U . . .
C02Z C 0.4103(5) 0.5315(8) 0.1526(4) 0.059(4) Uani 1 1 d . . . . .
H038 H 0.454073 0.530799 0.140216 0.088 Uiso 1 1 calc R U . . .
H039 H 0.403773 0.571455 0.174962 0.088 Uiso 1 1 calc R U . . .
H03A H 0.381466 0.533532 0.122378 0.088 Uiso 1 1 calc R U . . .
C030 C 0.0801(5) 0.5006(6) 0.2806(4) 0.044(3) Uani 1 1 d . . . . .
H03B H 0.123873 0.510965 0.279150 0.053 Uiso 1 1 calc R U . . .
C031 C 0.2328(8) 0.0996(7) 0.3661(5) 0.070(4) Uani 1 1 d . . . . .
H03C H 0.203831 0.101678 0.335988 0.105 Uiso 1 1 calc R U . . .
H03D H 0.209540 0.109584 0.398466 0.105 Uiso 1 1 calc R U . . .
H03E H 0.251278 0.054025 0.368490 0.105 Uiso 1 1 calc R U . . .
C032 C -0.0114(5) 0.2477(7) 0.3419(5) 0.054(3) Uani 1 1 d . . . . .
H03F H -0.015127 0.297088 0.345594 0.082 Uiso 1 1 calc R U . . .
H03G H 0.015751 0.229764 0.369989 0.082 Uiso 1 1 calc R U . . .
H03H H -0.053353 0.226892 0.344200 0.082 Uiso 1 1 calc R U . . .
C033 C 0.5146(5) 0.6589(7) 0.2161(5) 0.056(3) Uani 1 1 d . . . . .
H03I H 0.494308 0.667943 0.182124 0.084 Uiso 1 1 calc R U . . .
H03J H 0.506990 0.611525 0.226277 0.084 Uiso 1 1 calc R U . . .
H03K H 0.560193 0.666802 0.213301 0.084 Uiso 1 1 calc R U . . .
C034 C 0.6416(6) 0.5232(8) 0.2458(5) 0.065(4) Uani 1 1 d . . . . .
H03L H 0.687411 0.518948 0.241008 0.097 Uiso 1 1 calc R U . . .
H03M H 0.632578 0.564075 0.266517 0.097 Uiso 1 1 calc R U . . .
H03N H 0.620889 0.526780 0.211390 0.097 Uiso 1 1 calc R U . . .
C035 C 0.1822(6) 0.7250(8) 0.3648(5) 0.056(4) Uani 1 1 d . . . . .
C036 C -0.1476(5) 0.4971(9) 0.3371(5) 0.071(4) Uani 1 1 d . . . . .
H03O H -0.128270 0.541441 0.344538 0.107 Uiso 1 1 calc R U . . .
H03P H -0.136654 0.465169 0.365281 0.107 Uiso 1 1 calc R U . . .
H03Q H -0.193601 0.502168 0.335100 0.107 Uiso 1 1 calc R U . . .
C037 C 0.2248(5) 0.6516(8) 0.5120(5) 0.049(3) Uani 1 1 d . . . . .
C038 C 0.1842(6) 0.7135(7) 0.5148(5) 0.057(3) Uani 1 1 d . . . . .
H03R H 0.210687 0.753543 0.521267 0.085 Uiso 1 1 calc R U . . .
H03S H 0.153733 0.708503 0.543456 0.085 Uiso 1 1 calc R U . . .
H03T H 0.161363 0.719214 0.481425 0.085 Uiso 1 1 calc R U . . .
C03B C 0.2492(8) 0.8970(8) 0.3688(6) 0.072(4) Uani 1 1 d . . . . .
H03U H 0.284750 0.880124 0.389878 0.086 Uiso 1 1 calc R U . . .
H03V H 0.227883 0.933730 0.387755 0.086 Uiso 1 1 calc R U . . .
H03W H 0.264816 0.914173 0.335100 0.086 Uiso 1 1 calc R U . . .
C03Y C 0.2056(11) 0.8430(13) 0.3595(9) 0.115(7) Uiso 1 1 d . . . . .
C03G C -0.1416(7) 0.3968(10) 0.2822(9) 0.101(6) Uani 1 1 d . . . . .
H03Z H -0.136338 0.382734 0.245486 0.152 Uiso 1 1 calc R U . . .
H03X H -0.185751 0.390210 0.292595 0.152 Uiso 1 1 calc R U . . .
H03Y H -0.114020 0.369469 0.304825 0.152 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
O01 C1O 1.57(3) . ?
O02 C2O 1.22(4) . ?
O03 C06 1.86(4) . ?
O20A C03Y 1.37(3) . ?
O20B C03Y 1.64(3) . ?
C01 C03 1.45(4) . ?
C01 C02 1.54(4) . ?
C01 H040 0.9900 . ?
C01 H041 0.9900 . ?
C02 C04 1.46(4) . ?
C02 H042 0.9900 . ?
C02 H043 0.9900 . ?
C03 C05 1.54(4) . ?
C03 H044 0.9900 . ?
C03 H045 0.9900 . ?
C04 C06 1.54(4) . ?
C04 H04A 0.9900 . ?
C04 H04B 0.9900 . ?
C05 H05A 0.9800 . ?
C05 H05B 0.9800 . ?
C05 H05C 0.9800 . ?
C06 H06A 0.9800 . ?
C06 H06B 0.9800 . ?
C06 H06C 0.9800 . ?
C1 C2 1.36(4) . ?
C2 C5 1.68(4) . ?
C2 C3 1.84(5) . ?
C3 C4B 1.52(4) . ?
C3 C4A 1.75(4) . ?
C4A C6 1.50(3) . ?
C4A C4B 1.73(4) . ?
C4B C6 1.67(4) . ?
C4B C8 1.95(4) . ?
C6 C10 1.58(5) . ?
C6 C7 1.78(3) . ?
C6 C8 1.86(3) . ?
C7 C10 1.71(5) . ?
C8 C10 1.55(5) . ?
O1 C00O 1.382(12) . ?
O1 C00N 1.407(13) . ?
O2 C00J 1.340(11) . ?
O2 C00T 1.412(11) . ?
O3 C00W 1.365(13) . ?
O3 C01H 1.411(13) . ?
O4 C026 1.358(12) . ?
O4 C00R 1.418(12) . ?
O5 C00M 1.382(12) . ?
O5 C01U 1.429(12) . ?
O6 C01J 1.341(13) . ?
O6 C017 1.416(13) . ?
O7 C037 1.407(14) . ?
O7 C015 1.417(13) . ?
O8 C00K 1.390(12) . ?
O8 H8O 0.9983 . ?
O9 C00J 1.235(12) . ?
O10 C00Y 1.387(11) . ?
O10 H10O 1.2683 . ?
O11 C01E 1.371(12) . ?
O11 H11O 1.4271 . ?
O12 C00M 1.189(13) . ?
O13 C00O 1.195(14) . ?
O14 C010 1.399(12) . ?
O14 H14O 1.1744 . ?
O15 C037 1.205(15) . ?
O16 C01J 1.235(14) . ?
O17 C026 1.204(12) . ?
O18 C00W 1.211(14) . ?
C00J C02H 1.461(14) . ?
C00K C00L 1.382(14) . ?
C00K C00U 1.397(13) . ?
C00L C01F 1.480(15) . ?
C00L C02T 1.558(14) . ?
C00M C01I 1.466(16) . ?
C00N C012 1.369(14) . ?
C00N C01D 1.397(13) . ?
C00O C02P 1.536(17) . ?
C00P C02C 1.490(15) . ?
C00P C01D 1.510(14) . ?
C00P C019 1.542(13) . ?
C00P H00P 1.0000 . ?
C00Q C016 1.406(16) . ?
C00Q C02G 1.436(15) . ?
C00Q H00Q 0.9500 . ?
C00R C00Z 1.323(16) . ?
C00R C02C 1.452(16) . ?
C00S C00T 1.375(15) . ?
C00S C01Z 1.403(13) . ?
C00S C01X 1.542(15) . ?
C00T C01P 1.407(15) . ?
C00U C01T 1.411(13) . ?
C00U C02B 1.548(13) . ?
C00V C01G 1.516(15) . ?
C00V H00A 0.9800 . ?
C00V H00B 0.9800 . ?
C00V H00C 0.9800 . ?
C00W C20 1.477(17) . ?
C00X C030 1.360(14) . ?
C00X C010 1.399(15) . ?
C00X C01O 1.564(14) . ?
C00Y C024 1.394(15) . ?
C00Y C028 1.420(15) . ?
C00Z C035 1.371(16) . ?
C00Z H00Z 0.9500 . ?
C010 C01L 1.424(15) . ?
C011 C01M 1.383(15) . ?
C011 C01Q 1.397(14) . ?
C011 H011 0.9500 . ?
C012 C01H 1.385(15) . ?
C012 H012 0.9500 . ?
C013 C02K 1.545(18) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 C01F 1.372(14) . ?
C014 C01T 1.424(12) . ?
C014 C01X 1.505(14) . ?
C015 C016 1.391(14) . ?
C015 C02L 1.392(14) . ?
C016 C02Y 1.506(17) . ?
C017 C21 1.359(16) . ?
C017 C01P 1.393(14) . ?
C018 C01H 1.397(14) . ?
C018 C01A 1.454(15) . ?
C018 C02I 1.513(15) . ?
C019 C030 1.390(14) . ?
C019 C02A 1.397(13) . ?
C01A C01D 1.347(15) . ?
C01A H01D 0.9500 . ?
C01B C22 1.372(14) . ?
C01B C025 1.373(14) . ?
C01B C02I 1.540(13) . ?
C01C C01W 1.407(15) . ?
C01C C01E 1.441(14) . ?
C01C C02K 1.550(14) . ?
C01E C01Q 1.385(13) . ?
C01F H01F 0.9500 . ?
C01G C028 1.496(15) . ?
C01G C01Y 1.514(14) . ?
C01G C029 1.602(17) . ?
C01I H01E 0.9800 . ?
C01I H01G 0.9800 . ?
C01I H01H 0.9800 . ?
C01J C031 1.452(18) . ?
C01K C02J 1.532(15) . ?
C01K C02Q 1.542(17) . ?
C01K C033 1.550(17) . ?
C01K C01Q 1.553(14) . ?
C01L C02A 1.399(14) . ?
C01L C02O 1.602(12) . ?
C01M C01W 1.379(14) . ?
C01M C02Y 1.585(15) . ?
C01N C01S 1.499(16) . ?
C01N C032 1.518(15) . ?
C01N C02E 1.583(17) . ?
C01N C024 1.585(14) . ?
C01O C02F 1.527(18) . ?
C01O C02V 1.547(16) . ?
C01O C02R 1.555(17) . ?
C01P H01P 0.9500 . ?
C01R C02B 1.520(14) . ?
C01R H01I 0.9800 . ?
C01R H01J 0.9800 . ?
C01R H01K 0.9800 . ?
C01S H01L 0.9800 . ?
C01S H01M 0.9800 . ?
C01S H01N 0.9800 . ?
C01T H01T 0.9500 . ?
C01U C02G 1.378(14) . ?
C01U C02L 1.385(15) . ?
C01V C027 1.345(15) . ?
C01V C035 1.427(18) . ?
C01V C02Y 1.517(14) . ?
C01W H01W 0.9500 . ?
C01X C02G 1.493(15) . ?
C01X H01X 1.0000 . ?
C01Y H01O 0.9800 . ?
C01Y H01Q 0.9800 . ?
C01Y H01R 0.9800 . ?
C01Z C21 1.416(15) . ?
C01Z H01Z 0.9500 . ?
C20 H2A 0.9800 . ?
C20 H2B 0.9800 . ?
C20 H2C 0.9800 . ?
C21 C02I 1.520(13) . ?
C22 C028 1.386(14) . ?
C22 H22 0.9500 . ?
O19 C03Y 1.22(2) . ?
O19 C035 1.394(17) . ?
C024 C025 1.407(14) . ?
C025 H025 0.9500 . ?
C026 C02D 1.512(15) . ?
C027 C02C 1.435(14) . ?
C027 H027 0.9500 . ?
C029 H02D 0.9800 . ?
C029 H02E 0.9800 . ?
C029 H02F 0.9800 . ?
C02A H02G 0.9500 . ?
C02B C02S 1.519(16) . ?
C02B C02Z 1.580(17) . ?
C02D H02H 0.9800 . ?
C02D H02I 0.9800 . ?
C02D H02J 0.9800 . ?
C02E H02K 0.9800 . ?
C02E H02L 0.9800 . ?
C02E H02M 0.9800 . ?
C02F H02N 0.9800 . ?
C02F H02O 0.9800 . ?
C02F H02P 0.9800 . ?
C02H H02Q 0.9800 . ?
C02H H02R 0.9800 . ?
C02H H02S 0.9800 . ?
C02I H02T 1.0000 . ?
C02J H02U 0.9800 . ?
C02J H02V 0.9800 . ?
C02J H02W 0.9800 . ?
C02K C02W 1.466(17) . ?
C02K C02U 1.527(17) . ?
C02L H02X 0.9500 . ?
C02M C02O 1.591(17) . ?
C02M H02Y 0.9800 . ?
C02M H02Z 0.9800 . ?
C02M H02" 0.9800 . ?
C02N C02T 1.531(15) . ?
C02N H010 0.9800 . ?
C02N H013 0.9800 . ?
C02N H014 0.9800 . ?
C02O C036 1.441(19) . ?
C02O C03G 1.52(2) . ?
C02P H015 0.9800 . ?
C02P H016 0.9800 . ?
C02P H017 0.9800 . ?
C02Q H018 0.9800 . ?
C02Q H019 0.9800 . ?
C02Q H020 0.9800 . ?
C02R H01S 0.9800 . ?
C02R H01U 0.9800 . ?
C02R H01V 0.9800 . ?
C02S H02A 0.9800 . ?
C02S H02B 0.9800 . ?
C02S H02C 0.9800 . ?
C02T C034 1.501(18) . ?
C02T C02X 1.521(17) . ?
C02U H023 0.9800 . ?
C02U H024 0.9800 . ?
C02U H026 0.9800 . ?
C02V H028 0.9800 . ?
C02V H029 0.9800 . ?
C02V H030 0.9800 . ?
C02W H031 0.9800 . ?
C02W H032 0.9800 . ?
C02W H033 0.9800 . ?
C02X H034 0.9800 . ?
C02X H035 0.9800 . ?
C02X H036 0.9800 . ?
C02Y H037 1.0000 . ?
C02Z H038 0.9800 . ?
C02Z H039 0.9800 . ?
C02Z H03A 0.9800 . ?
C030 H03B 0.9500 . ?
C031 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C032 H03F 0.9800 . ?
C032 H03G 0.9800 . ?
C032 H03H 0.9800 . ?
C033 H03I 0.9800 . ?
C033 H03J 0.9800 . ?
C033 H03K 0.9800 . ?
C034 H03L 0.9800 . ?
C034 H03M 0.9800 . ?
C034 H03N 0.9800 . ?
C036 H03O 0.9800 . ?
C036 H03P 0.9800 . ?
C036 H03Q 0.9800 . ?
C037 C038 1.492(18) . ?
C038 H03R 0.9800 . ?
C038 H03S 0.9800 . ?
C038 H03T 0.9800 . ?
C03B C03Y 1.42(3) . ?
C03B H03U 0.9800 . ?
C03B H03V 0.9800 . ?
C03B H03W 0.9800 . ?
C03G H03Z 0.9800 . ?
C03G H03X 0.9800 . ?
C03G H03Y 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C03 C01 C02 109(2) . . ?
C03 C01 H040 109.9 . . ?
C02 C01 H040 109.9 . . ?
C03 C01 H041 109.9 . . ?
C02 C01 H041 109.9 . . ?
H040 C01 H041 108.3 . . ?
C04 C02 C01 112(2) . . ?
C04 C02 H042 109.3 . . ?
C01 C02 H042 109.3 . . ?
C04 C02 H043 109.3 . . ?
C01 C02 H043 109.3 . . ?
H042 C02 H043 107.9 . . ?
C01 C03 C05 116(2) . . ?
C01 C03 H044 108.3 . . ?
C05 C03 H044 108.3 . . ?
C01 C03 H045 108.3 . . ?
C05 C03 H045 108.3 . . ?
H044 C03 H045 107.4 . . ?
C02 C04 C06 107(2) . . ?
C02 C04 H04A 110.2 . . ?
C06 C04 H04A 110.2 . . ?
C02 C04 H04B 110.2 . . ?
C06 C04 H04B 110.2 . . ?
H04A C04 H04B 108.5 . . ?
C03 C05 H05A 109.5 . . ?
C03 C05 H05B 109.5 . . ?
H05A C05 H05B 109.5 . . ?
C03 C05 H05C 109.5 . . ?
H05A C05 H05C 109.5 . . ?
H05B C05 H05C 109.5 . . ?
C04 C06 O03 78.1(19) . . ?
C04 C06 H06A 109.5 . . ?
O03 C06 H06A 167.6 . . ?
C04 C06 H06B 109.5 . . ?
O03 C06 H06B 75.9 . . ?
H06A C06 H06B 109.5 . . ?
C04 C06 H06C 109.5 . . ?
O03 C06 H06C 58.2 . . ?
H06A C06 H06C 109.5 . . ?
H06B C06 H06C 109.5 . . ?
C1 C2 C5 140(3) . . ?
C1 C2 C3 95(3) . . ?
C5 C2 C3 81(2) . . ?
C4B C3 C4A 63.5(18) . . ?
C4B C3 C2 111(3) . . ?
C4A C3 C2 171(2) . . ?
C6 C4A C4B 61.6(16) . . ?
C6 C4A C3 111.8(18) . . ?
C4B C4A C3 51.9(15) . . ?
C3 C4B C6 115(3) . . ?
C3 C4B C4A 64.6(19) . . ?
C6 C4B C4A 52.5(16) . . ?
C3 C4B C8 164(3) . . ?
C6 C4B C8 61.2(15) . . ?
C4A C4B C8 106.8(19) . . ?
C4A C6 C10 175(3) . . ?
C4A C6 C4B 65.9(17) . . ?
C10 C6 C4B 111(3) . . ?
C4A C6 C7 122.0(19) . . ?
C10 C6 C7 60.8(19) . . ?
C4B C6 C7 172(2) . . ?
C4A C6 C8 122.8(19) . . ?
C10 C6 C8 52.8(18) . . ?
C4B C6 C8 66.9(16) . . ?
C7 C6 C8 107.2(14) . . ?
C10 C7 C6 54.0(16) . . ?
C10 C8 C6 54.6(17) . . ?
C10 C8 C4B 100(2) . . ?
C6 C8 C4B 51.9(14) . . ?
C8 C10 C6 73(2) . . ?
C8 C10 C7 128(3) . . ?
C6 C10 C7 65(2) . . ?
C00O O1 C00N 118.1(9) . . ?
C00J O2 C00T 117.8(7) . . ?
C00W O3 C01H 122.7(9) . . ?
C026 O4 C00R 114.1(8) . . ?
C00M O5 C01U 116.9(8) . . ?
C01J O6 C017 119.3(8) . . ?
C037 O7 C015 121.2(9) . . ?
C00K O8 H8O 106.8 . . ?
C00Y O10 H10O 111.1 . . ?
C01E O11 H11O 82.0 . . ?
C010 O14 H14O 98.2 . . ?
O9 C00J O2 122.2(9) . . ?
O9 C00J C02H 125.2(9) . . ?
O2 C00J C02H 112.5(9) . . ?
C00L C00K O8 119.1(8) . . ?
C00L C00K C00U 123.7(9) . . ?
O8 C00K C00U 117.2(9) . . ?
C00K C00L C01F 117.4(9) . . ?
C00K C00L C02T 123.6(9) . . ?
C01F C00L C02T 118.9(8) . . ?
O12 C00M O5 122.2(10) . . ?
O12 C00M C01I 127.8(10) . . ?
O5 C00M C01I 109.9(11) . . ?
C012 C00N C01D 125.8(10) . . ?
C012 C00N O1 117.0(8) . . ?
C01D C00N O1 117.2(9) . . ?
O13 C00O O1 121.3(11) . . ?
O13 C00O C02P 128.6(10) . . ?
O1 C00O C02P 110.1(11) . . ?
C02C C00P C01D 111.6(7) . . ?
C02C C00P C019 112.0(8) . . ?
C01D C00P C019 114.2(9) . . ?
C02C C00P H00P 106.1 . . ?
C01D C00P H00P 106.1 . . ?
C019 C00P H00P 106.1 . . ?
C016 C00Q C02G 121.7(9) . . ?
C016 C00Q H00Q 119.2 . . ?
C02G C00Q H00Q 119.2 . . ?
C00Z C00R O4 123.6(10) . . ?
C00Z C00R C02C 122.5(9) . . ?
O4 C00R C02C 113.9(9) . . ?
C00T C00S C01Z 118.0(10) . . ?
C00T C00S C01X 120.9(8) . . ?
C01Z C00S C01X 121.2(9) . . ?
C00S C00T C01P 122.2(8) . . ?
C00S C00T O2 119.0(9) . . ?
C01P C00T O2 118.8(9) . . ?
C00K C00U C01T 117.1(9) . . ?
C00K C00U C02B 122.7(8) . . ?
C01T C00U C02B 120.2(8) . . ?
C01G C00V H00A 109.5 . . ?
C01G C00V H00B 109.5 . . ?
H00A C00V H00B 109.5 . . ?
C01G C00V H00C 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00B C00V H00C 109.5 . . ?
O18 C00W O3 123.4(10) . . ?
O18 C00W C20 127.1(10) . . ?
O3 C00W C20 109.5(11) . . ?
C030 C00X C010 118.0(9) . . ?
C030 C00X C01O 121.6(9) . . ?
C010 C00X C01O 120.2(8) . . ?
O10 C00Y C024 119.7(9) . . ?
O10 C00Y C028 116.6(9) . . ?
C024 C00Y C028 123.6(9) . . ?
C00R C00Z C035 122.3(12) . . ?
C00R C00Z H00Z 118.8 . . ?
C035 C00Z H00Z 118.8 . . ?
C00X C010 O14 119.4(9) . . ?
C00X C010 C01L 120.6(8) . . ?
O14 C010 C01L 120.0(9) . . ?
C01M C011 C01Q 121.6(9) . . ?
C01M C011 H011 119.2 . . ?
C01Q C011 H011 119.2 . . ?
C00N C012 C01H 115.7(9) . . ?
C00N C012 H012 122.1 . . ?
C01H C012 H012 122.1 . . ?
C02K C013 H01A 109.5 . . ?
C02K C013 H01B 109.5 . . ?
H01A C013 H01B 109.5 . . ?
C02K C013 H01C 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C01F C014 C01T 118.8(9) . . ?
C01F C014 C01X 117.8(8) . . ?
C01T C014 C01X 123.2(9) . . ?
C016 C015 C02L 122.0(10) . . ?
C016 C015 O7 114.9(9) . . ?
C02L C015 O7 122.7(8) . . ?
C015 C016 C00Q 118.1(10) . . ?
C015 C016 C02Y 117.6(10) . . ?
C00Q C016 C02Y 124.2(9) . . ?
C21 C017 C01P 122.2(11) . . ?
C21 C017 O6 118.2(9) . . ?
C01P C017 O6 119.6(10) . . ?
C01H C018 C01A 114.1(10) . . ?
C01H C018 C02I 121.1(9) . . ?
C01A C018 C02I 124.8(8) . . ?
C030 C019 C02A 118.6(9) . . ?
C030 C019 C00P 125.3(8) . . ?
C02A C019 C00P 116.0(8) . . ?
C01D C01A C018 124.4(9) . . ?
C01D C01A H01D 117.8 . . ?
C018 C01A H01D 117.8 . . ?
C22 C01B C025 118.4(9) . . ?
C22 C01B C02I 122.4(9) . . ?
C025 C01B C02I 118.8(9) . . ?
C01W C01C C01E 117.2(9) . . ?
C01W C01C C02K 121.8(9) . . ?
C01E C01C C02K 121.0(9) . . ?
C01A C01D C00N 115.6(10) . . ?
C01A C01D C00P 125.6(9) . . ?
C00N C01D C00P 118.8(9) . . ?
O11 C01E C01Q 122.9(9) . . ?
O11 C01E C01C 115.4(8) . . ?
C01Q C01E C01C 121.7(9) . . ?
C014 C01F C00L 120.5(9) . . ?
C014 C01F H01F 119.8 . . ?
C00L C01F H01F 119.8 . . ?
C028 C01G C01Y 112.1(8) . . ?
C028 C01G C00V 112.9(9) . . ?
C01Y C01G C00V 107.2(9) . . ?
C028 C01G C029 109.5(9) . . ?
C01Y C01G C029 104.9(9) . . ?
C00V C01G C029 110.0(8) . . ?
C012 C01H C018 124.5(10) . . ?
C012 C01H O3 123.6(9) . . ?
C018 C01H O3 111.9(10) . . ?
C00M C01I H01E 109.5 . . ?
C00M C01I H01G 109.5 . . ?
H01E C01I H01G 109.5 . . ?
C00M C01I H01H 109.5 . . ?
H01E C01I H01H 109.5 . . ?
H01G C01I H01H 109.5 . . ?
O16 C01J O6 122.5(10) . . ?
O16 C01J C031 127.5(11) . . ?
O6 C01J C031 109.9(10) . . ?
C02J C01K C02Q 106.0(9) . . ?
C02J C01K C033 107.9(10) . . ?
C02Q C01K C033 110.6(9) . . ?
C02J C01K C01Q 111.1(9) . . ?
C02Q C01K C01Q 109.6(10) . . ?
C033 C01K C01Q 111.5(9) . . ?
C02A C01L C010 118.9(8) . . ?
C02A C01L C02O 117.4(9) . . ?
C010 C01L C02O 123.7(9) . . ?
C01W C01M C011 120.3(9) . . ?
C01W C01M C02Y 120.7(9) . . ?
C011 C01M C02Y 118.0(9) . . ?
C01S C01N C032 110.2(10) . . ?
C01S C01N C02E 112.4(9) . . ?
C032 C01N C02E 106.1(10) . . ?
C01S C01N C024 109.8(9) . . ?
C032 C01N C024 110.7(8) . . ?
C02E C01N C024 107.7(10) . . ?
C02F C01O C02V 105.9(10) . . ?
C02F C01O C02R 109.1(9) . . ?
C02V C01O C02R 107.0(11) . . ?
C02F C01O C00X 111.2(10) . . ?
C02V C01O C00X 110.6(8) . . ?
C02R C01O C00X 112.7(9) . . ?
C017 C01P C00T 117.9(10) . . ?
C017 C01P H01P 121.0 . . ?
C00T C01P H01P 121.0 . . ?
C01E C01Q C011 118.1(9) . . ?
C01E C01Q C01K 121.7(9) . . ?
C011 C01Q C01K 120.2(8) . . ?
C02B C01R H01I 109.5 . . ?
C02B C01R H01J 109.5 . . ?
H01I C01R H01J 109.5 . . ?
C02B C01R H01K 109.5 . . ?
H01I C01R H01K 109.5 . . ?
H01J C01R H01K 109.5 . . ?
C01N C01S H01L 109.5 . . ?
C01N C01S H01M 109.5 . . ?
H01L C01S H01M 109.5 . . ?
C01N C01S H01N 109.5 . . ?
H01L C01S H01N 109.5 . . ?
H01M C01S H01N 109.5 . . ?
C00U C01T C014 122.5(9) . . ?
C00U C01T H01T 118.7 . . ?
C014 C01T H01T 118.7 . . ?
C02G C01U C02L 124.7(10) . . ?
C02G C01U O5 115.7(10) . . ?
C02L C01U O5 119.6(8) . . ?
C027 C01V C035 116.9(9) . . ?
C027 C01V C02Y 123.6(10) . . ?
C035 C01V C02Y 119.2(11) . . ?
C01M C01W C01C 120.9(9) . . ?
C01M C01W H01W 119.5 . . ?
C01C C01W H01W 119.5 . . ?
C02G C01X C014 118.0(9) . . ?
C02G C01X C00S 109.8(8) . . ?
C014 C01X C00S 110.4(8) . . ?
C02G C01X H01X 105.9 . . ?
C014 C01X H01X 105.9 . . ?
C00S C01X H01X 105.9 . . ?
C01G C01Y H01O 109.5 . . ?
C01G C01Y H01Q 109.5 . . ?
H01O C01Y H01Q 109.5 . . ?
C01G C01Y H01R 109.5 . . ?
H01O C01Y H01R 109.5 . . ?
H01Q C01Y H01R 109.5 . . ?
C00S C01Z C21 121.0(10) . . ?
C00S C01Z H01Z 119.5 . . ?
C21 C01Z H01Z 119.5 . . ?
C00W C20 H2A 109.5 . . ?
C00W C20 H2B 109.5 . . ?
H2A C20 H2B 109.5 . . ?
C00W C20 H2C 109.5 . . ?
H2A C20 H2C 109.5 . . ?
H2B C20 H2C 109.5 . . ?
C017 C21 C01Z 118.7(9) . . ?
C017 C21 C02I 119.8(10) . . ?
C01Z C21 C02I 121.4(10) . . ?
C01B C22 C028 125.0(10) . . ?
C01B C22 H22 117.5 . . ?
C028 C22 H22 117.5 . . ?
C03Y O19 C035 130.9(15) . . ?
C00Y C024 C025 117.0(9) . . ?
C00Y C024 C01N 123.9(8) . . ?
C025 C024 C01N 119.1(9) . . ?
C01B C025 C024 121.7(9) . . ?
C01B C025 H025 119.2 . . ?
C024 C025 H025 119.2 . . ?
O17 C026 O4 124.8(9) . . ?
O17 C026 C02D 124.5(10) . . ?
O4 C026 C02D 110.5(9) . . ?
C01V C027 C02C 126.0(10) . . ?
C01V C027 H027 117.0 . . ?
C02C C027 H027 117.0 . . ?
C22 C028 C00Y 114.3(10) . . ?
C22 C028 C01G 122.2(9) . . ?
C00Y C028 C01G 123.4(8) . . ?
C01G C029 H02D 109.5 . . ?
C01G C029 H02E 109.5 . . ?
H02D C029 H02E 109.5 . . ?
C01G C029 H02F 109.5 . . ?
H02D C029 H02F 109.5 . . ?
H02E C029 H02F 109.5 . . ?
C019 C02A C01L 120.1(9) . . ?
C019 C02A H02G 120.0 . . ?
C01L C02A H02G 120.0 . . ?
C02S C02B C01R 109.4(10) . . ?
C02S C02B C00U 110.8(9) . . ?
C01R C02B C00U 110.4(7) . . ?
C02S C02B C02Z 108.5(9) . . ?
C01R C02B C02Z 106.3(9) . . ?
C00U C02B C02Z 111.3(9) . . ?
C027 C02C C00R 112.4(10) . . ?
C027 C02C C00P 125.1(9) . . ?
C00R C02C C00P 122.2(8) . . ?
C026 C02D H02H 109.5 . . ?
C026 C02D H02I 109.5 . . ?
H02H C02D H02I 109.5 . . ?
C026 C02D H02J 109.5 . . ?
H02H C02D H02J 109.5 . . ?
H02I C02D H02J 109.5 . . ?
C01N C02E H02K 109.5 . . ?
C01N C02E H02L 109.5 . . ?
H02K C02E H02L 109.5 . . ?
C01N C02E H02M 109.5 . . ?
H02K C02E H02M 109.5 . . ?
H02L C02E H02M 109.5 . . ?
C01O C02F H02N 109.5 . . ?
C01O C02F H02O 109.5 . . ?
H02N C02F H02O 109.5 . . ?
C01O C02F H02P 109.5 . . ?
H02N C02F H02P 109.5 . . ?
H02O C02F H02P 109.5 . . ?
C01U C02G C00Q 115.7(10) . . ?
C01U C02G C01X 121.2(9) . . ?
C00Q C02G C01X 123.1(8) . . ?
C00J C02H H02Q 109.5 . . ?
C00J C02H H02R 109.5 . . ?
H02Q C02H H02R 109.5 . . ?
C00J C02H H02S 109.5 . . ?
H02Q C02H H02S 109.5 . . ?
H02R C02H H02S 109.5 . . ?
C018 C02I C21 112.0(9) . . ?
C018 C02I C01B 116.7(8) . . ?
C21 C02I C01B 113.5(8) . . ?
C018 C02I H02T 104.4 . . ?
C21 C02I H02T 104.4 . . ?
C01B C02I H02T 104.4 . . ?
C01K C02J H02U 109.5 . . ?
C01K C02J H02V 109.5 . . ?
H02U C02J H02V 109.5 . . ?
C01K C02J H02W 109.5 . . ?
H02U C02J H02W 109.5 . . ?
H02V C02J H02W 109.5 . . ?
C02W C02K C02U 108.0(10) . . ?
C02W C02K C013 110.2(10) . . ?
C02U C02K C013 105.1(10) . . ?
C02W C02K C01C 112.8(10) . . ?
C02U C02K C01C 110.5(9) . . ?
C013 C02K C01C 109.9(10) . . ?
C01U C02L C015 117.6(9) . . ?
C01U C02L H02X 121.2 . . ?
C015 C02L H02X 121.2 . . ?
C02O C02M H02Y 109.5 . . ?
C02O C02M H02Z 109.5 . . ?
H02Y C02M H02Z 109.5 . . ?
C02O C02M H02" 109.5 . . ?
H02Y C02M H02" 109.5 . . ?
H02Z C02M H02" 109.5 . . ?
C02T C02N H010 109.5 . . ?
C02T C02N H013 109.5 . . ?
H010 C02N H013 109.5 . . ?
C02T C02N H014 109.5 . . ?
H010 C02N H014 109.5 . . ?
H013 C02N H014 109.5 . . ?
C036 C02O C03G 109.5(13) . . ?
C036 C02O C02M 108.8(10) . . ?
C03G C02O C02M 112.1(11) . . ?
C036 C02O C01L 111.1(9) . . ?
C03G C02O C01L 110.4(10) . . ?
C02M C02O C01L 104.9(9) . . ?
C00O C02P H015 109.5 . . ?
C00O C02P H016 109.5 . . ?
H015 C02P H016 109.5 . . ?
C00O C02P H017 109.5 . . ?
H015 C02P H017 109.5 . . ?
H016 C02P H017 109.5 . . ?
C01K C02Q H018 109.5 . . ?
C01K C02Q H019 109.5 . . ?
H018 C02Q H019 109.5 . . ?
C01K C02Q H020 109.5 . . ?
H018 C02Q H020 109.5 . . ?
H019 C02Q H020 109.5 . . ?
C01O C02R H01S 109.5 . . ?
C01O C02R H01U 109.5 . . ?
H01S C02R H01U 109.5 . . ?
C01O C02R H01V 109.5 . . ?
H01S C02R H01V 109.5 . . ?
H01U C02R H01V 109.5 . . ?
C02B C02S H02A 109.5 . . ?
C02B C02S H02B 109.5 . . ?
H02A C02S H02B 109.5 . . ?
C02B C02S H02C 109.5 . . ?
H02A C02S H02C 109.5 . . ?
H02B C02S H02C 109.5 . . ?
C034 C02T C02X 109.5(10) . . ?
C034 C02T C02N 106.9(10) . . ?
C02X C02T C02N 107.9(10) . . ?
C034 C02T C00L 111.3(10) . . ?
C02X C02T C00L 110.0(9) . . ?
C02N C02T C00L 111.2(9) . . ?
C02K C02U H023 109.5 . . ?
C02K C02U H024 109.5 . . ?
H023 C02U H024 109.5 . . ?
C02K C02U H026 109.5 . . ?
H023 C02U H026 109.5 . . ?
H024 C02U H026 109.5 . . ?
C01O C02V H028 109.5 . . ?
C01O C02V H029 109.5 . . ?
H028 C02V H029 109.5 . . ?
C01O C02V H030 109.5 . . ?
H028 C02V H030 109.5 . . ?
H029 C02V H030 109.5 . . ?
C02K C02W H031 109.5 . . ?
C02K C02W H032 109.5 . . ?
H031 C02W H032 109.5 . . ?
C02K C02W H033 109.5 . . ?
H031 C02W H033 109.5 . . ?
H032 C02W H033 109.5 . . ?
C02T C02X H034 109.5 . . ?
C02T C02X H035 109.5 . . ?
H034 C02X H035 109.5 . . ?
C02T C02X H036 109.5 . . ?
H034 C02X H036 109.5 . . ?
H035 C02X H036 109.5 . . ?
C016 C02Y C01V 113.4(9) . . ?
C016 C02Y C01M 112.8(10) . . ?
C01V C02Y C01M 112.9(9) . . ?
C016 C02Y H037 105.6 . . ?
C01V C02Y H037 105.6 . . ?
C01M C02Y H037 105.6 . . ?
C02B C02Z H038 109.5 . . ?
C02B C02Z H039 109.5 . . ?
H038 C02Z H039 109.5 . . ?
C02B C02Z H03A 109.5 . . ?
H038 C02Z H03A 109.5 . . ?
H039 C02Z H03A 109.5 . . ?
C00X C030 C019 123.5(10) . . ?
C00X C030 H03B 118.3 . . ?
C019 C030 H03B 118.3 . . ?
C01J C031 H03C 109.5 . . ?
C01J C031 H03D 109.5 . . ?
H03C C031 H03D 109.5 . . ?
C01J C031 H03E 109.5 . . ?
H03C C031 H03E 109.5 . . ?
H03D C031 H03E 109.5 . . ?
C01N C032 H03F 109.5 . . ?
C01N C032 H03G 109.5 . . ?
H03F C032 H03G 109.5 . . ?
C01N C032 H03H 109.5 . . ?
H03F C032 H03H 109.5 . . ?
H03G C032 H03H 109.5 . . ?
C01K C033 H03I 109.5 . . ?
C01K C033 H03J 109.5 . . ?
H03I C033 H03J 109.5 . . ?
C01K C033 H03K 109.5 . . ?
H03I C033 H03K 109.5 . . ?
H03J C033 H03K 109.5 . . ?
C02T C034 H03L 109.5 . . ?
C02T C034 H03M 109.5 . . ?
H03L C034 H03M 109.5 . . ?
C02T C034 H03N 109.5 . . ?
H03L C034 H03N 109.5 . . ?
H03M C034 H03N 109.5 . . ?
C00Z C035 O19 125.4(13) . . ?
C00Z C035 C01V 119.8(12) . . ?
O19 C035 C01V 114.6(10) . . ?
C02O C036 H03O 109.5 . . ?
C02O C036 H03P 109.5 . . ?
H03O C036 H03P 109.5 . . ?
C02O C036 H03Q 109.5 . . ?
H03O C036 H03Q 109.5 . . ?
H03P C036 H03Q 109.5 . . ?
O15 C037 O7 124.1(11) . . ?
O15 C037 C038 127.3(12) . . ?
O7 C037 C038 108.6(12) . . ?
C037 C038 H03R 109.5 . . ?
C037 C038 H03S 109.5 . . ?
H03R C038 H03S 109.5 . . ?
C037 C038 H03T 109.5 . . ?
H03R C038 H03T 109.5 . . ?
H03S C038 H03T 109.5 . . ?
C03Y C03B H03U 109.5 . . ?
C03Y C03B H03V 109.5 . . ?
H03U C03B H03V 109.5 . . ?
C03Y C03B H03W 109.5 . . ?
H03U C03B H03W 109.5 . . ?
H03V C03B H03W 109.5 . . ?
O19 C03Y O20A 116(2) . . ?
O19 C03Y C03B 123(2) . . ?
O20A C03Y C03B 119(2) . . ?
O19 C03Y O20B 78.3(17) . . ?
O20A C03Y O20B 110(2) . . ?
C03B C03Y O20B 98.5(16) . . ?
C02O C03G H03Z 109.5 . . ?
C02O C03G H03X 109.5 . . ?
H03Z C03G H03X 109.5 . . ?
C02O C03G H03Y 109.5 . . ?
H03Z C03G H03Y 109.5 . . ?
H03X C03G H03Y 109.5 . . ?

_refine_diff_density_max         1.101
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.165

