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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_compound_11
_database_code_depnum_ccdc_archive 'CCDC 1556500'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            tetra-3,6-phenanthrylene-octacarboxylate
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H64 O16, C H Cl3, C H4 O'
_chemical_formula_sum            'C82 H69 Cl3 O17'
_chemical_formula_weight         1432.72

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      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                   14.0409(16)
_cell_length_b                   15.132(2)
_cell_length_c                   19.481(2)
_cell_angle_alpha                111.079(8)
_cell_angle_beta                 92.542(6)
_cell_angle_gamma                114.545(5)
_cell_volume                     3420.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9626
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.30

_exptl_crystal_description       shunk
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.209
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            223838
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.151
_diffrn_reflns_theta_max         23.779
_diffrn_reflns_theta_full        23.779
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             9984
_reflns_number_gt                8100
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
All non-hydrogens were refined anisotropically. Hydrogen atoms were assigned to 
ideal positions and refined isotropically using a riding model.
;
_vrf_THETM01_compound_11         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The data were cut at 0.9 angstrom as there is almost no diffraction 
above and Rint becomes much larger. The result is a low thetamax value as well
as a quite poor resolution and data/parameters ratio.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1063P)²+55.2437P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9984
_refine_ls_number_parameters     929
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1237
_refine_ls_wR_factor_ref         0.3713
_refine_ls_wR_factor_gt          0.3599
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.013
_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
C81 C 0.6406(15) 0.7625(17) 0.201(2) 0.182(15) Uani 1 1 d . . . . .
H81 H 0.6174 0.7603 0.2489 0.219 Uiso 1 1 calc R U . . .
C5 C 0.0484(6) 0.1219(6) 0.6367(5) 0.0192(18) Uani 1 1 d . . . . .
C25 C 0.3839(7) -0.0889(7) 0.5301(5) 0.0225(19) Uani 1 1 d . . . . .
C21 C 0.2788(7) -0.0151(7) 0.4892(5) 0.025(2) Uani 1 1 d . . . . .
C1 C -0.0262(6) 0.0601(6) 0.7311(5) 0.0183(18) Uani 1 1 d . . . . .
C15 C 0.1117(6) 0.1741(7) 0.5338(5) 0.0214(19) Uani 1 1 d . . . . .
C20 C 0.2215(7) 0.0500(7) 0.5058(5) 0.0224(19) Uani 1 1 d . . . . .
C7 C 0.0128(6) 0.2549(6) 0.6114(5) 0.0210(19) Uani 1 1 d . . . . .
C18 C 0.1069(6) 0.1142(6) 0.5763(5) 0.0197(18) Uani 1 1 d . . . . .
C2 C -0.0565(7) 0.1424(7) 0.7561(5) 0.0237(19) Uani 1 1 d . . . . .
H2 H -0.0900 0.1512 0.7977 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0271(6) 0.0519(6) 0.6738(5) 0.0190(18) Uani 1 1 d . . . . .
H4 H 0.0505 -0.0014 0.6584 0.023 Uiso 1 1 calc R U . . .
C17 C 0.2239(7) 0.1106(8) 0.4642(5) 0.028(2) Uani 1 1 d . . . . .
H17 H 0.2633 0.1090 0.4257 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0571(7) 0.2393(7) 0.5503(5) 0.0218(19) Uani 1 1 d . . . . .
C24 C 0.3314(7) -0.0250(7) 0.5458(5) 0.0218(19) Uani 1 1 d . . . . .
H24 H 0.3319 0.0126 0.5969 0.026 Uiso 1 1 calc R U . . .
C19 C 0.1619(7) 0.0526(7) 0.5605(5) 0.0216(19) Uani 1 1 d . . . . .
H19 H 0.1581 0.0113 0.5883 0.026 Uiso 1 1 calc R U . . .
C6 C 0.0100(6) 0.1981(6) 0.6586(5) 0.0191(18) Uani 1 1 d . . . . .
C23 C 0.3286(7) -0.1337(7) 0.3965(5) 0.029(2) Uani 1 1 d . . . . .
H23 H 0.3270 -0.1712 0.3451 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1719(7) 0.1707(7) 0.4777(5) 0.025(2) Uani 1 1 d . . . . .
H16 H 0.1759 0.2110 0.4492 0.030 Uiso 1 1 calc R U . . .
C22 C 0.2809(7) -0.0692(8) 0.4135(5) 0.029(2) Uani 1 1 d . . . . .
H22 H 0.2486 -0.0603 0.3742 0.035 Uiso 1 1 calc R U . . .
C3 C -0.0378(7) 0.2095(7) 0.7209(5) 0.025(2) Uani 1 1 d . . . . .
H3 H -0.0576 0.2653 0.7390 0.030 Uiso 1 1 calc R U . . .
C26 C 0.3807(7) -0.1465(7) 0.4533(5) 0.025(2) Uani 1 1 d . . . . .
C29 C 0.3167(9) -0.4280(8) 0.2399(6) 0.042(3) Uani 1 1 d . . . . .
H29A H 0.2742 -0.5059 0.2244 0.050 Uiso 1 1 calc R U . . .
H29B H 0.3848 -0.4146 0.2229 0.050 Uiso 1 1 calc R U . . .
C30 C 0.2543(9) -0.3895(9) 0.2031(6) 0.045(3) Uani 1 1 d . . . . .
H30A H 0.1892 -0.3986 0.2224 0.067 Uiso 1 1 calc R U . . .
H30B H 0.2343 -0.4312 0.1482 0.067 Uiso 1 1 calc R U . . .
H30C H 0.2991 -0.3138 0.2148 0.067 Uiso 1 1 calc R U . . .
C74 C -0.5254(9) -0.3926(9) 0.9441(7) 0.048(3) Uani 1 1 d . . . . .
H74A H -0.4912 -0.4197 0.9707 0.072 Uiso 1 1 calc R U . . .
H74B H -0.6036 -0.4371 0.9309 0.072 Uiso 1 1 calc R U . . .
H74C H -0.5075 -0.3187 0.9769 0.072 Uiso 1 1 calc R U . . .
O17 O 0.6630(11) 0.6412(10) 0.5953(8) 0.106(4) Uani 1 1 d . . . . .
H17A H 0.6048 0.5913 0.5654 0.159 Uiso 1 1 calc R U . . .
C82 C 0.7267(16) 0.5977(14) 0.6151(11) 0.100(6) Uani 1 1 d . . . . .
H82A H 0.7549 0.5694 0.5719 0.150 Uiso 1 1 calc R U . . .
H82B H 0.6825 0.5400 0.6292 0.150 Uiso 1 1 calc R U . . .
H82C H 0.7867 0.6538 0.6579 0.150 Uiso 1 1 calc R U . . .
Cl2 Cl 0.7063(3) 0.8999(3) 0.2244(2) 0.0773(11) Uani 1 1 d . . . . .
Cl1 Cl 0.7262(3) 0.7087(3) 0.1947(2) 0.0761(11) Uani 1 1 d . . . . .
Cl3 Cl 0.5244(3) 0.6942(4) 0.1381(2) 0.0989(15) Uani 1 1 d . . . . .
O14 O 0.8757(5) 0.3077(5) 1.1198(3) 0.0275(14) Uani 1 1 d . . . . .
O6 O -0.0928(5) 0.3174(5) 0.5671(3) 0.0272(14) Uani 1 1 d . . . . .
O13 O 0.8795(5) 0.3786(5) 1.0362(4) 0.0399(17) Uani 1 1 d . . . . .
O2 O -0.2149(5) -0.3783(5) 0.9513(4) 0.0325(15) Uani 1 1 d . . . . .
O16 O 0.7230(5) 0.3661(5) 1.2068(3) 0.0301(15) Uani 1 1 d . . . . .
O4 O -0.3731(5) -0.3182(5) 0.8967(4) 0.0307(15) Uani 1 1 d . . . . .
O10 O 0.3400(5) -0.3733(5) 0.3211(4) 0.0333(15) Uani 1 1 d . . . . .
O8 O -0.0104(5) 0.2205(5) 0.4316(4) 0.0328(16) Uani 1 1 d . . . . .
O3 O -0.3700(5) -0.3681(5) 0.7749(4) 0.0379(17) Uani 1 1 d . . . . .
O1 O -0.2073(5) -0.2301(5) 1.0429(4) 0.0307(15) Uani 1 1 d . . . . .
O12 O 0.5511(5) -0.3283(5) 0.4125(4) 0.0423(18) Uani 1 1 d . . . . .
O15 O 0.7110(5) 0.2090(5) 1.1991(4) 0.0357(16) Uani 1 1 d . . . . .
O5 O -0.0233(6) 0.3942(5) 0.6922(4) 0.0344(16) Uani 1 1 d . . . . .
C63 C 0.0191(6) -0.0909(6) 0.9144(5) 0.0169(17) Uani 1 1 d . . . . .
C60 C 0.3115(6) 0.0370(6) 1.0187(5) 0.0196(18) Uani 1 1 d . . . . .
C56 C 0.4864(7) 0.1054(6) 0.9865(5) 0.0209(19) Uani 1 1 d . . . . .
O9 O 0.4798(6) -0.2316(6) 0.3187(4) 0.0408(17) Uani 1 1 d . . . . .
C78 C -0.2180(6) -0.1718(7) 0.7659(5) 0.0214(19) Uani 1 1 d . . . . .
H78 H -0.2909 -0.2250 0.7456 0.026 Uiso 1 1 calc R U . . .
C75 C -0.1574(6) -0.1688(6) 0.8272(5) 0.0174(17) Uani 1 1 d . . . . .
C45 C 0.5508(6) 0.1135(7) 0.9307(5) 0.0206(18) Uani 1 1 d . . . . .
C71 C -0.2074(6) -0.2335(6) 0.8678(5) 0.0193(18) Uani 1 1 d . . . . .
C55 C 0.5371(7) 0.1576(7) 1.0645(5) 0.0227(19) Uani 1 1 d . . . . .
C77 C -0.0034(6) -0.0223(6) 0.8190(5) 0.0177(17) Uani 1 1 d . . . . .
H77 H 0.0707 0.0279 0.8360 0.021 Uiso 1 1 calc R U . . .
C79 C -0.1741(7) -0.0998(7) 0.7350(5) 0.0221(19) Uani 1 1 d . . . . .
H79 H -0.2172 -0.1022 0.6948 0.027 Uiso 1 1 calc R U . . .
C58 C 0.4738(7) 0.1479(7) 1.1173(5) 0.0224(19) Uani 1 1 d . . . . .
H58 H 0.5078 0.1825 1.1695 0.027 Uiso 1 1 calc R U . . .
C67 C -0.1470(7) -0.2211(6) 0.9313(5) 0.0194(18) Uani 1 1 d . . . . .
C76 C -0.0464(6) -0.0946(6) 0.8527(4) 0.0153(17) Uani 1 1 d . . . . .
C72 C -0.3247(7) -0.3134(7) 0.8406(6) 0.025(2) Uani 1 1 d . . . . .
C41 C 0.5693(7) 0.0515(7) 0.8004(5) 0.0233(19) Uani 1 1 d . . . . .
C39 C 0.4682(6) -0.0261(7) 0.6650(5) 0.0229(19) Uani 1 1 d . . . . .
H39 H 0.4417 0.0249 0.6789 0.028 Uiso 1 1 calc R U . . .
C62 C 0.1313(6) -0.0301(6) 0.9362(5) 0.0195(18) Uani 1 1 d . . . . .
H62 H 0.1669 0.0101 0.9090 0.023 Uiso 1 1 calc R U . . .
C64 C 0.1391(7) -0.0841(7) 1.0374(5) 0.0213(19) Uani 1 1 d . . . . .
H64 H 0.1797 -0.0794 1.0801 0.026 Uiso 1 1 calc R U . . .
C61 C 0.1922(6) -0.0268(7) 0.9963(5) 0.0207(18) Uani 1 1 d . . . . .
O7 O 0.1103(6) 0.3869(5) 0.5150(4) 0.0387(17) Uani 1 1 d . . . . .
C47 C 0.7127(7) 0.2410(7) 1.0365(5) 0.024(2) Uani 1 1 d . . . . .
C44 C 0.5075(6) 0.0470(7) 0.8532(5) 0.0198(18) Uani 1 1 d . . . . .
H44 H 0.4332 -0.0026 0.8367 0.024 Uiso 1 1 calc R U . . .
C42 C 0.6786(7) 0.1301(7) 0.8258(5) 0.027(2) Uani 1 1 d . . . . .
H42 H 0.7216 0.1368 0.7899 0.032 Uiso 1 1 calc R U . . .
C66 C -0.0326(6) -0.1524(6) 0.9552(5) 0.0180(18) Uani 1 1 d . . . . .
C57 C 0.3731(7) 0.0448(7) 0.9659(5) 0.0224(19) Uani 1 1 d . . . . .
H57 H 0.3381 0.0081 0.9138 0.027 Uiso 1 1 calc R U . . .
C65 C 0.0303(7) -0.1465(7) 1.0173(5) 0.0221(19) Uani 1 1 d . . . . .
H65 H -0.0036 -0.1863 1.0452 0.026 Uiso 1 1 calc R U . . .
C31 C 0.4689(7) -0.2385(7) 0.4902(5) 0.029(2) Uani 1 1 d . . . . .
C48 C 0.8307(7) 0.3164(7) 1.0625(5) 0.025(2) Uani 1 1 d . . . . .
O11 O 0.4793(7) -0.3890(6) 0.4980(5) 0.055(2) Uani 1 1 d . . . . .
C51 C 0.6522(7) 0.2224(7) 1.0869(5) 0.0226(19) Uani 1 1 d . . . . .
C27 C 0.4265(7) -0.2188(7) 0.4358(5) 0.030(2) Uani 1 1 d . . . . .
C38 C 0.4435(6) -0.0965(7) 0.5891(5) 0.0227(19) Uani 1 1 d . . . . .
C32 C 0.4999(9) -0.3273(9) 0.4697(6) 0.043(3) Uani 1 1 d . . . . .
C35 C 0.4823(7) -0.1737(7) 0.5691(5) 0.025(2) Uani 1 1 d . . . . .
C43 C 0.7232(7) 0.1957(7) 0.8997(5) 0.024(2) Uani 1 1 d . . . . .
H43 H 0.7963 0.2487 0.9144 0.029 Uiso 1 1 calc R U . . .
C8 C -0.0350(7) 0.3310(7) 0.6304(5) 0.024(2) Uani 1 1 d . . . . .
C80 C -0.0650(6) -0.0220(6) 0.7626(5) 0.0186(18) Uani 1 1 d . . . . .
C37 C 0.5666(7) -0.1067(7) 0.6999(5) 0.027(2) Uani 1 1 d . . . . .
H37 H 0.6093 -0.1094 0.7376 0.033 Uiso 1 1 calc R U . . .
C52 C 0.7008(7) 0.2649(7) 1.1707(5) 0.027(2) Uani 1 1 d . . . . .
C68 C -0.1947(7) -0.2759(7) 0.9815(5) 0.026(2) Uani 1 1 d . . . . .
C46 C 0.6631(7) 0.1868(7) 0.9554(5) 0.0227(19) Uani 1 1 d . . . . .
C59 C 0.3640(7) 0.0897(7) 1.0959(5) 0.024(2) Uani 1 1 d . . . . .
H59 H 0.3230 0.0849 1.1331 0.029 Uiso 1 1 calc R U . . .
C36 C 0.5411(7) -0.1784(7) 0.6265(5) 0.028(2) Uani 1 1 d . . . . .
H36 H 0.5635 -0.2324 0.6143 0.033 Uiso 1 1 calc R U . . .
C40 C 0.5307(6) -0.0294(7) 0.7205(5) 0.0221(19) Uani 1 1 d . . . . .
C28 C 0.4227(8) -0.2737(8) 0.3536(5) 0.031(2) Uani 1 1 d . . . . .
C73 C -0.4862(8) -0.3962(8) 0.8745(7) 0.042(3) Uani 1 1 d . . . . .
H73A H -0.4949 -0.4686 0.8442 0.051 Uiso 1 1 calc R U . . .
H73B H -0.5278 -0.3790 0.8436 0.051 Uiso 1 1 calc R U . . .
C12 C 0.0566(7) 0.2932(8) 0.4987(5) 0.027(2) Uani 1 1 d . . . . .
C49 C 0.9878(7) 0.3847(7) 1.1551(6) 0.034(2) Uani 1 1 d . . . . .
H49A H 0.9966 0.4584 1.1744 0.040 Uiso 1 1 calc R U . . .
H49B H 1.0331 0.3771 1.1181 0.040 Uiso 1 1 calc R U . . .
C50 C 1.0202(8) 0.3624(8) 1.2190(6) 0.038(2) Uani 1 1 d . . . . .
H50A H 0.9754 0.3710 1.2555 0.056 Uiso 1 1 calc R U . . .
H50B H 1.0959 0.4125 1.2439 0.056 Uiso 1 1 calc R U . . .
H50C H 1.0106 0.2891 1.1992 0.056 Uiso 1 1 calc R U . . .
C10 C -0.1846(9) 0.3761(9) 0.5003(6) 0.044(3) Uani 1 1 d . . . . .
H10A H -0.1296 0.3914 0.4711 0.066 Uiso 1 1 calc R U . . .
H10B H -0.2182 0.4227 0.5057 0.066 Uiso 1 1 calc R U . . .
H10C H -0.2394 0.3013 0.4741 0.066 Uiso 1 1 calc R U . . .
C53 C 0.7639(8) 0.4125(9) 1.2889(6) 0.041(3) Uani 1 1 d . . . . .
H53A H 0.7991 0.4914 1.3087 0.049 Uiso 1 1 calc R U . . .
H53B H 0.8187 0.3912 1.2999 0.049 Uiso 1 1 calc R U . . .
C33 C 0.5831(10) -0.4129(10) 0.3847(7) 0.054(3) Uani 1 1 d . . . . .
H33A H 0.5196 -0.4843 0.3656 0.065 Uiso 1 1 calc R U . . .
H33B H 0.6341 -0.4065 0.4252 0.065 Uiso 1 1 calc R U . . .
C34 C 0.6349(10) -0.3964(10) 0.3231(7) 0.055(3) Uani 1 1 d . . . . .
H34A H 0.5822 -0.4060 0.2829 0.082 Uiso 1 1 calc R U . . .
H34B H 0.6622 -0.4483 0.3029 0.082 Uiso 1 1 calc R U . . .
H34C H 0.6947 -0.3238 0.3427 0.082 Uiso 1 1 calc R U . . .
C9 C -0.1334(8) 0.3956(8) 0.5771(6) 0.036(2) Uani 1 1 d . . . . .
H9A H -0.0736 0.4692 0.6024 0.044 Uiso 1 1 calc R U . . .
H9B H -0.1869 0.3870 0.6088 0.044 Uiso 1 1 calc R U . . .
C69 C -0.2513(10) -0.4350(8) 0.9989(7) 0.048(3) Uani 1 1 d . . . . .
H69A H -0.2902 -0.5128 0.9670 0.058 Uiso 1 1 calc R U . . .
H69B H -0.3016 -0.4136 1.0258 0.058 Uiso 1 1 calc R U . . .
C54 C 0.6741(10) 0.3759(10) 1.3290(7) 0.051(3) Uani 1 1 d . . . . .
H54A H 0.6124 0.3814 1.3093 0.077 Uiso 1 1 calc R U . . .
H54B H 0.6999 0.4212 1.3834 0.077 Uiso 1 1 calc R U . . .
H54C H 0.6523 0.3015 1.3202 0.077 Uiso 1 1 calc R U . . .
C14 C -0.1301(10) 0.1772(10) 0.3210(7) 0.059(3) Uani 1 1 d . . . . .
H14A H -0.1294 0.1089 0.2943 0.088 Uiso 1 1 calc R U . . .
H14B H -0.1442 0.2031 0.2842 0.088 Uiso 1 1 calc R U . . .
H14C H -0.1865 0.1673 0.3495 0.088 Uiso 1 1 calc R U . . .
C70 C -0.1545(11) -0.4097(12) 1.0570(8) 0.066(4) Uani 1 1 d . . . . .
H70A H -0.1032 -0.4279 1.0303 0.099 Uiso 1 1 calc R U . . .
H70B H -0.1799 -0.4519 1.0866 0.099 Uiso 1 1 calc R U . . .
H70C H -0.1193 -0.3335 1.0908 0.099 Uiso 1 1 calc R U . . .
C13 C -0.0249(9) 0.2558(9) 0.3733(6) 0.047(3) Uani 1 1 d . . . . .
H13A H 0.0333 0.2616 0.3456 0.056 Uiso 1 1 calc R U . . .
H13B H -0.0223 0.3269 0.3966 0.056 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
C81 Cl3 1.66(2) . ?
C81 Cl1 1.695(19) . ?
C81 Cl2 1.75(2) . ?
C81 H81 1.0000 . ?
C5 C6 1.409(12) . ?
C5 C4 1.428(12) . ?
C5 C18 1.463(12) . ?
C25 C24 1.404(12) . ?
C25 C26 1.422(12) . ?
C25 C38 1.458(12) . ?
C21 C24 1.386(12) . ?
C21 C22 1.415(13) . ?
C21 C20 1.476(12) . ?
C1 C4 1.369(12) . ?
C1 C2 1.412(12) . ?
C1 C80 1.494(11) . ?
C15 C16 1.410(13) . ?
C15 C18 1.416(12) . ?
C15 C11 1.445(12) . ?
C20 C19 1.383(12) . ?
C20 C17 1.417(13) . ?
C7 C11 1.358(13) . ?
C7 C6 1.459(12) . ?
C7 C8 1.507(12) . ?
C18 C19 1.405(12) . ?
C2 C3 1.367(13) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C17 C16 1.351(13) . ?
C17 H17 0.9500 . ?
C11 C12 1.506(12) . ?
C24 H24 0.9500 . ?
C19 H19 0.9500 . ?
C6 C3 1.405(12) . ?
C23 C22 1.357(13) . ?
C23 C26 1.413(13) . ?
C23 H23 0.9500 . ?
C16 H16 0.9500 . ?
C22 H22 0.9500 . ?
C3 H3 0.9500 . ?
C26 C27 1.438(13) . ?
C29 O10 1.442(12) . ?
C29 C30 1.513(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C74 C73 1.477(16) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O17 C82 1.42(2) . ?
O17 H17A 0.8400 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O14 C48 1.331(11) . ?
O14 C49 1.454(10) . ?
O6 C8 1.345(11) . ?
O6 C9 1.472(11) . ?
O13 C48 1.209(11) . ?
O2 C68 1.338(11) . ?
O2 C69 1.450(12) . ?
O16 C52 1.322(11) . ?
O16 C53 1.469(12) . ?
O4 C72 1.321(11) . ?
O4 C73 1.455(11) . ?
O10 C28 1.347(12) . ?
O8 C12 1.343(11) . ?
O8 C13 1.456(12) . ?
O3 C72 1.206(11) . ?
O1 C68 1.211(11) . ?
O12 C32 1.350(13) . ?
O12 C33 1.462(13) . ?
O15 C52 1.212(11) . ?
O5 C8 1.189(11) . ?
C63 C62 1.402(11) . ?
C63 C66 1.430(12) . ?
C63 C76 1.450(11) . ?
C60 C57 1.378(12) . ?
C60 C59 1.411(12) . ?
C60 C61 1.490(12) . ?
C56 C57 1.414(12) . ?
C56 C55 1.420(12) . ?
C56 C45 1.451(12) . ?
O9 C28 1.202(12) . ?
C78 C79 1.370(12) . ?
C78 C75 1.411(12) . ?
C78 H78 0.9500 . ?
C75 C76 1.419(11) . ?
C75 C71 1.453(12) . ?
C45 C44 1.406(12) . ?
C45 C46 1.431(12) . ?
C71 C67 1.376(12) . ?
C71 C72 1.505(12) . ?
C55 C58 1.398(13) . ?
C55 C51 1.441(12) . ?
C77 C80 1.370(12) . ?
C77 C76 1.413(11) . ?
C77 H77 0.9500 . ?
C79 C80 1.412(12) . ?
C79 H79 0.9500 . ?
C58 C59 1.370(12) . ?
C58 H58 0.9500 . ?
C67 C66 1.440(12) . ?
C67 C68 1.506(12) . ?
C41 C44 1.377(12) . ?
C41 C42 1.416(13) . ?
C41 C40 1.489(12) . ?
C39 C40 1.391(12) . ?
C39 C38 1.399(12) . ?
C39 H39 0.9500 . ?
C62 C61 1.392(12) . ?
C62 H62 0.9500 . ?
C64 C65 1.364(12) . ?
C64 C61 1.402(12) . ?
C64 H64 0.9500 . ?
O7 C12 1.202(11) . ?
C47 C51 1.356(13) . ?
C47 C46 1.466(12) . ?
C47 C48 1.497(12) . ?
C44 H44 0.9500 . ?
C42 C43 1.350(13) . ?
C42 H42 0.9500 . ?
C66 C65 1.419(12) . ?
C57 H57 0.9500 . ?
C65 H65 0.9500 . ?
C31 C27 1.372(14) . ?
C31 C35 1.447(13) . ?
C31 C32 1.507(14) . ?
O11 C32 1.192(14) . ?
C51 C52 1.527(13) . ?
C27 C28 1.503(13) . ?
C38 C35 1.426(12) . ?
C35 C36 1.402(13) . ?
C43 C46 1.414(13) . ?
C43 H43 0.9500 . ?
C37 C36 1.366(13) . ?
C37 C40 1.398(13) . ?
C37 H37 0.9500 . ?
C59 H59 0.9500 . ?
C36 H36 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C49 C50 1.499(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C10 C9 1.499(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C53 C54 1.525(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C33 C34 1.474(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C69 C70 1.547(18) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C14 C13 1.473(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 C81 Cl1 118.6(14) . . ?
Cl3 C81 Cl2 114.9(16) . . ?
Cl1 C81 Cl2 112.9(11) . . ?
Cl3 C81 H81 102.4 . . ?
Cl1 C81 H81 102.4 . . ?
Cl2 C81 H81 102.4 . . ?
C6 C5 C4 118.6(8) . . ?
C6 C5 C18 120.2(7) . . ?
C4 C5 C18 121.2(7) . . ?
C24 C25 C26 118.4(8) . . ?
C24 C25 C38 122.8(8) . . ?
C26 C25 C38 118.8(8) . . ?
C24 C21 C22 118.5(8) . . ?
C24 C21 C20 122.0(8) . . ?
C22 C21 C20 119.4(8) . . ?
C4 C1 C2 119.2(8) . . ?
C4 C1 C80 122.5(7) . . ?
C2 C1 C80 117.9(8) . . ?
C16 C15 C18 119.2(8) . . ?
C16 C15 C11 121.6(8) . . ?
C18 C15 C11 119.2(8) . . ?
C19 C20 C17 117.7(8) . . ?
C19 C20 C21 121.8(8) . . ?
C17 C20 C21 120.4(8) . . ?
C11 C7 C6 120.8(8) . . ?
C11 C7 C8 119.7(8) . . ?
C6 C7 C8 119.5(8) . . ?
C19 C18 C15 118.5(8) . . ?
C19 C18 C5 122.6(7) . . ?
C15 C18 C5 118.9(8) . . ?
C3 C2 C1 120.3(8) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C1 C4 C5 121.3(8) . . ?
C1 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C16 C17 C20 121.9(8) . . ?
C16 C17 H17 119.1 . . ?
C20 C17 H17 119.1 . . ?
C7 C11 C15 121.3(8) . . ?
C7 C11 C12 121.8(8) . . ?
C15 C11 C12 116.8(8) . . ?
C21 C24 C25 122.1(8) . . ?
C21 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C20 C19 C18 122.1(8) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C3 C6 C5 118.7(8) . . ?
C3 C6 C7 122.6(8) . . ?
C5 C6 C7 118.4(8) . . ?
C22 C23 C26 121.6(8) . . ?
C22 C23 H23 119.2 . . ?
C26 C23 H23 119.2 . . ?
C17 C16 C15 120.6(8) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C23 C22 C21 120.5(8) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C2 C3 C6 121.6(8) . . ?
C2 C3 H3 119.2 . . ?
C6 C3 H3 119.2 . . ?
C23 C26 C25 118.7(8) . . ?
C23 C26 C27 122.2(8) . . ?
C25 C26 C27 119.1(8) . . ?
O10 C29 C30 110.5(8) . . ?
O10 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
O10 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
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 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C82 O17 H17A 109.5 . . ?
O17 C82 H82A 109.5 . . ?
O17 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O17 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C48 O14 C49 116.3(7) . . ?
C8 O6 C9 115.2(7) . . ?
C68 O2 C69 115.4(8) . . ?
C52 O16 C53 115.1(8) . . ?
C72 O4 C73 115.5(8) . . ?
C28 O10 C29 117.2(8) . . ?
C12 O8 C13 119.0(8) . . ?
C32 O12 C33 115.6(9) . . ?
C62 C63 C66 117.9(7) . . ?
C62 C63 C76 123.2(7) . . ?
C66 C63 C76 118.9(7) . . ?
C57 C60 C59 118.6(8) . . ?
C57 C60 C61 121.8(8) . . ?
C59 C60 C61 119.6(8) . . ?
C57 C56 C55 117.9(8) . . ?
C57 C56 C45 122.1(8) . . ?
C55 C56 C45 120.0(7) . . ?
C79 C78 C75 121.5(8) . . ?
C79 C78 H78 119.3 . . ?
C75 C78 H78 119.3 . . ?
C78 C75 C76 118.4(7) . . ?
C78 C75 C71 121.7(7) . . ?
C76 C75 C71 119.8(7) . . ?
C44 C45 C46 118.7(8) . . ?
C44 C45 C56 122.0(7) . . ?
C46 C45 C56 119.2(8) . . ?
C67 C71 C75 119.7(7) . . ?
C67 C71 C72 120.3(7) . . ?
C75 C71 C72 120.0(7) . . ?
C58 C55 C56 119.1(8) . . ?
C58 C55 C51 122.1(8) . . ?
C56 C55 C51 118.8(8) . . ?
C80 C77 C76 122.3(7) . . ?
C80 C77 H77 118.8 . . ?
C76 C77 H77 118.8 . . ?
C78 C79 C80 120.5(8) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 H79 119.8 . . ?
C59 C58 C55 121.8(8) . . ?
C59 C58 H58 119.1 . . ?
C55 C58 H58 119.1 . . ?
C71 C67 C66 121.7(7) . . ?
C71 C67 C68 123.1(7) . . ?
C66 C67 C68 115.2(7) . . ?
C77 C76 C75 118.4(7) . . ?
C77 C76 C63 121.6(7) . . ?
C75 C76 C63 120.0(7) . . ?
O3 C72 O4 123.3(8) . . ?
O3 C72 C71 124.2(8) . . ?
O4 C72 C71 112.5(8) . . ?
C44 C41 C42 117.8(8) . . ?
C44 C41 C40 123.2(8) . . ?
C42 C41 C40 118.6(8) . . ?
C40 C39 C38 121.2(8) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C61 C62 C63 122.1(8) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 H62 118.9 . . ?
C65 C64 C61 121.3(8) . . ?
C65 C64 H64 119.4 . . ?
C61 C64 H64 119.4 . . ?
C62 C61 C64 118.8(8) . . ?
C62 C61 C60 121.9(8) . . ?
C64 C61 C60 119.2(7) . . ?
C51 C47 C46 120.2(8) . . ?
C51 C47 C48 120.8(8) . . ?
C46 C47 C48 119.1(8) . . ?
C41 C44 C45 122.2(8) . . ?
C41 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C43 C42 C41 121.8(8) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C65 C66 C63 119.3(7) . . ?
C65 C66 C67 121.3(7) . . ?
C63 C66 C67 119.4(7) . . ?
C60 C57 C56 122.4(8) . . ?
C60 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C64 C65 C66 120.5(8) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C27 C31 C35 119.3(8) . . ?
C27 C31 C32 121.5(9) . . ?
C35 C31 C32 119.2(9) . . ?
O13 C48 O14 123.7(8) . . ?
O13 C48 C47 125.0(8) . . ?
O14 C48 C47 111.3(7) . . ?
C47 C51 C55 122.2(8) . . ?
C47 C51 C52 122.8(7) . . ?
C55 C51 C52 114.9(7) . . ?
C31 C27 C26 122.4(8) . . ?
C31 C27 C28 122.1(8) . . ?
C26 C27 C28 115.5(8) . . ?
C39 C38 C35 118.9(8) . . ?
C39 C38 C25 121.4(8) . . ?
C35 C38 C25 119.6(8) . . ?
O11 C32 O12 125.4(10) . . ?
O11 C32 C31 125.1(10) . . ?
O12 C32 C31 109.4(10) . . ?
C36 C35 C38 118.7(8) . . ?
C36 C35 C31 121.3(8) . . ?
C38 C35 C31 119.7(8) . . ?
C42 C43 C46 121.1(8) . . ?
C42 C43 H43 119.4 . . ?
C46 C43 H43 119.4 . . ?
O5 C8 O6 124.8(8) . . ?
O5 C8 C7 125.1(8) . . ?
O6 C8 C7 110.1(7) . . ?
C77 C80 C79 118.7(8) . . ?
C77 C80 C1 124.1(7) . . ?
C79 C80 C1 117.1(7) . . ?
C36 C37 C40 121.0(8) . . ?
C36 C37 H37 119.5 . . ?
C40 C37 H37 119.5 . . ?
O15 C52 O16 126.2(9) . . ?
O15 C52 C51 122.7(8) . . ?
O16 C52 C51 110.9(8) . . ?
O1 C68 O2 125.3(8) . . ?
O1 C68 C67 123.2(8) . . ?
O2 C68 C67 111.4(8) . . ?
C43 C46 C45 118.0(8) . . ?
C43 C46 C47 122.9(8) . . ?
C45 C46 C47 118.9(8) . . ?
C58 C59 C60 120.3(8) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C37 C36 C35 121.0(8) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C39 C40 C37 119.0(8) . . ?
C39 C40 C41 123.0(8) . . ?
C37 C40 C41 117.8(7) . . ?
O9 C28 O10 123.3(9) . . ?
O9 C28 C27 124.6(9) . . ?
O10 C28 C27 111.8(8) . . ?
O4 C73 C74 107.9(9) . . ?
O4 C73 H73A 110.1 . . ?
C74 C73 H73A 110.1 . . ?
O4 C73 H73B 110.1 . . ?
C74 C73 H73B 110.1 . . ?
H73A C73 H73B 108.4 . . ?
O7 C12 O8 125.5(8) . . ?
O7 C12 C11 124.8(8) . . ?
O8 C12 C11 109.7(8) . . ?
O14 C49 C50 107.1(8) . . ?
O14 C49 H49A 110.3 . . ?
C50 C49 H49A 110.3 . . ?
O14 C49 H49B 110.3 . . ?
C50 C49 H49B 110.3 . . ?
H49A C49 H49B 108.5 . . ?
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 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O16 C53 C54 111.7(8) . . ?
O16 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
O16 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
O12 C33 C34 104.3(10) . . ?
O12 C33 H33A 110.9 . . ?
C34 C33 H33A 110.9 . . ?
O12 C33 H33B 110.9 . . ?
C34 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C9 C10 107.9(8) . . ?
O6 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
O6 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O2 C69 C70 110.5(9) . . ?
O2 C69 H69A 109.6 . . ?
C70 C69 H69A 109.6 . . ?
O2 C69 H69B 109.6 . . ?
C70 C69 H69B 109.6 . . ?
H69A C69 H69B 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O8 C13 C14 108.4(9) . . ?
O8 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O8 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?

_refine_diff_density_max         0.773
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.129

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_10
_database_code_depnum_ccdc_archive 'CCDC 1556959'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H64 O16, 2(C H Cl3)'
_chemical_formula_sum            'C70 H66 Cl6 O16'
_chemical_formula_weight         1375.92

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      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                   13.6192(12)
_cell_length_b                   13.9816(12)
_cell_length_c                   19.4394(16)
_cell_angle_alpha                84.693(4)
_cell_angle_beta                 87.138(4)
_cell_angle_gamma                66.145(4)
_cell_volume                     3370.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      24.60

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.322
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6993
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            221832
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.768
_diffrn_reflns_theta_max         25.142
_diffrn_reflns_theta_full        25.142
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11960
_reflns_number_gt                8765
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Intrinsic Phasing SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
All non-hydrogens were refined anisotropically. Hydrogen atoms were assigned to 
ideal positions and refined isotropically using a riding model.
;
_vrf_DIFMX02_compound_10         
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RESPONSE: The largest residual electronic density (1.40 e-/A3) was found at 1.69A from 
H24A and 2.29A from C24. It is too close to those atoms and weak to be considered 
as something meaningful.
;
_vrf_PLAT097_compound_10         
;
PROBLEM: Large Reported Max. (Positive) Residual Density 1.40 eA-3 
RESPONSE: The largest residual electronic density (1.40 e-/A3) was found at 1.69A from 
H24A and 2.29A from C24. It is too close to those atoms and weak to be considered 
as something meaningful.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+7.6302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11960
_refine_ls_number_parameters     837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1523
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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
Cl3 Cl 0.02313(8) 0.74514(9) 0.37354(5) 0.0454(3) Uani 1 1 d . . . . .
Cl6 Cl 0.87237(8) 1.04715(9) 0.62702(6) 0.0500(3) Uani 1 1 d . . . . .
Cl1 Cl 0.00012(9) 0.66009(8) 0.24748(6) 0.0496(3) Uani 1 1 d . . . . .
Cl4 Cl 0.86177(9) 1.01585(11) 0.48312(6) 0.0576(3) Uani 1 1 d . . . . .
Cl5 Cl 0.94947(9) 0.83809(9) 0.58320(7) 0.0584(3) Uani 1 1 d . . . . .
Cl2 Cl 0.03361(11) 0.85160(9) 0.24056(6) 0.0595(3) Uani 1 1 d . . . . .
O14 O 0.16682(18) 0.48194(18) 0.43892(11) 0.0237(5) Uani 1 1 d . . . . .
O16 O 0.45114(17) 0.56878(18) 0.33404(11) 0.0248(5) Uani 1 1 d . . . . .
O15 O 0.29030(18) 0.70361(18) 0.31547(11) 0.0257(5) Uani 1 1 d . . . . .
O2 O 0.69380(18) 0.76350(18) 0.49790(12) 0.0280(5) Uani 1 1 d . . . . .
O13 O 0.26596(19) 0.50626(19) 0.34901(12) 0.0291(6) Uani 1 1 d . . . . .
O4 O 0.54801(18) 0.98897(17) 0.69285(12) 0.0260(5) Uani 1 1 d . . . . .
O10 O 0.15379(19) 0.4188(2) 1.13519(11) 0.0304(6) Uani 1 1 d . . . . .
O1 O 0.65338(19) 0.92268(19) 0.53555(13) 0.0337(6) Uani 1 1 d . . . . .
O12 O 0.3285(2) 0.2624(2) 1.03861(13) 0.0391(6) Uani 1 1 d . . . . .
O6 O -0.2284(2) 1.1355(2) 0.94094(13) 0.0402(6) Uani 1 1 d . . . . .
O3 O 0.6962(2) 0.8407(2) 0.68418(15) 0.0414(7) Uani 1 1 d . . . . .
O9 O 0.3141(2) 0.4306(3) 1.12314(13) 0.0492(8) Uani 1 1 d . . . . .
O5 O -0.2739(2) 1.0657(2) 0.85457(15) 0.0489(8) Uani 1 1 d . . . . .
O7 O -0.3284(2) 1.0074(2) 1.01191(16) 0.0523(8) Uani 1 1 d . . . . .
C59 C 0.3376(2) 0.6210(2) 0.43015(15) 0.0177(6) Uani 1 1 d . . . . .
O11 O 0.4212(2) 0.2945(3) 0.94788(16) 0.0642(10) Uani 1 1 d . . . . .
C68 C 0.4947(2) 0.7710(2) 0.54048(16) 0.0188(7) Uani 1 1 d . . . . .
C63 C 0.3913(2) 0.6721(2) 0.46996(15) 0.0170(6) Uani 1 1 d . . . . .
C55 C 0.2797(2) 0.5677(2) 0.45742(15) 0.0173(6) Uani 1 1 d . . . . .
O8 O -0.2342(2) 0.8823(3) 1.08934(15) 0.0716(11) Uani 1 1 d . . . . .
C53 C 0.2935(3) 0.4563(3) 0.56730(16) 0.0216(7) Uani 1 1 d . . . . .
H53 H 0.3264 0.3963 0.5417 0.026 Uiso 1 1 calc R U . . .
C64 C 0.4403(2) 0.6279(2) 0.53345(16) 0.0185(7) Uani 1 1 d . . . . .
H64 H 0.4389 0.5634 0.5527 0.022 Uiso 1 1 calc R U . . .
C51 C 0.2084(2) 0.6425(2) 0.57155(16) 0.0193(7) Uani 1 1 d . . . . .
H51 H 0.1831 0.7111 0.5488 0.023 Uiso 1 1 calc R U . . .
C54 C 0.2577(2) 0.5559(2) 0.53299(16) 0.0176(6) Uani 1 1 d . . . . .
C60 C 0.3531(2) 0.6357(3) 0.35310(16) 0.0193(7) Uani 1 1 d . . . . .
C66 C 0.3976(3) 0.7652(2) 0.44173(16) 0.0199(7) Uani 1 1 d . . . . .
H66 H 0.3663 0.7954 0.3981 0.024 Uiso 1 1 calc R U . . .
C67 C 0.4484(3) 0.8142(2) 0.47624(16) 0.0215(7) Uani 1 1 d . . . . .
H67 H 0.4519 0.8773 0.4562 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4360(3) 0.8483(2) 0.68353(16) 0.0212(7) Uani 1 1 d . . . . .
C5 C 0.5296(3) 0.8513(2) 0.64186(17) 0.0218(7) Uani 1 1 d . . . . .
C65 C 0.4907(2) 0.6770(2) 0.56864(16) 0.0190(7) Uani 1 1 d . . . . .
H65 H 0.5227 0.6465 0.6120 0.023 Uiso 1 1 calc R U . . .
C52 C 0.2819(3) 0.4435(3) 0.63830(16) 0.0226(7) Uani 1 1 d . . . . .
H52 H 0.3081 0.3748 0.6608 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5514(2) 0.8231(2) 0.57673(17) 0.0199(7) Uani 1 1 d . . . . .
C56 C 0.2384(2) 0.5153(2) 0.40902(16) 0.0193(7) Uani 1 1 d . . . . .
C11 C 0.2442(3) 0.8985(3) 0.69445(17) 0.0255(7) Uani 1 1 d . . . . .
H11 H 0.1753 0.9299 0.6741 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1555(3) 0.8750(2) 0.80721(17) 0.0236(7) Uani 1 1 d . . . . .
C10 C 0.3336(3) 0.8924(3) 0.65516(17) 0.0246(7) Uani 1 1 d . . . . .
H10 H 0.3252 0.9186 0.6080 0.029 Uiso 1 1 calc R U . . .
C50 C 0.1955(2) 0.6304(3) 0.64259(16) 0.0210(7) Uani 1 1 d . . . . .
H50 H 0.1615 0.6907 0.6678 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2534(3) 0.8592(2) 0.76390(17) 0.0232(7) Uani 1 1 d . . . . .
C49 C 0.2322(2) 0.5303(3) 0.67758(16) 0.0213(7) Uani 1 1 d . . . . .
C6 C 0.6024(3) 0.8911(3) 0.67508(17) 0.0235(7) Uani 1 1 d . . . . .
C48 C 0.2243(2) 0.5121(3) 0.75381(16) 0.0227(7) Uani 1 1 d . . . . .
C13 C 0.3566(3) 0.8113(3) 0.79130(17) 0.0271(8) Uani 1 1 d . . . . .
H13 H 0.3656 0.7808 0.8375 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4459(3) 0.8074(3) 0.75240(17) 0.0270(8) Uani 1 1 d . . . . .
H12 H 0.5149 0.7764 0.7728 0.032 Uiso 1 1 calc R U . . .
C3 C 0.6378(3) 0.8435(3) 0.53570(17) 0.0228(7) Uani 1 1 d . . . . .
C16 C 0.0596(3) 0.8849(3) 0.77835(17) 0.0259(7) Uani 1 1 d . . . . .
H16 H 0.0587 0.8743 0.7309 0.031 Uiso 1 1 calc R U . . .
C45 C 0.2376(3) 0.5782(3) 0.79894(17) 0.0251(7) Uani 1 1 d . . . . .
H45 H 0.2435 0.6411 0.7809 0.030 Uiso 1 1 calc R U . . .
C20 C -0.0337(3) 0.9220(3) 0.88776(17) 0.0275(8) Uani 1 1 d . . . . .
C43 C 0.2317(3) 0.4620(3) 0.89802(17) 0.0282(8) Uani 1 1 d . . . . .
C29 C -0.0635(3) 0.7855(3) 1.00238(17) 0.0297(8) Uani 1 1 d . . . . .
C21 C -0.1349(3) 0.9536(3) 0.93038(18) 0.0293(8) Uani 1 1 d . . . . .
C34 C 0.1026(3) 0.5836(3) 1.01925(16) 0.0280(8) Uani 1 1 d . . . . .
C25 C -0.1467(3) 0.8940(3) 0.98585(18) 0.0326(9) Uani 1 1 d . . . . .
C18 C 0.1547(3) 0.8866(3) 0.87801(17) 0.0266(8) Uani 1 1 d . . . . .
H18 H 0.2191 0.8790 0.8993 0.032 Uiso 1 1 calc R U . . .
C19 C 0.0621(3) 0.9090(3) 0.91749(17) 0.0286(8) Uani 1 1 d . . . . .
H19 H 0.0639 0.9157 0.9656 0.034 Uiso 1 1 calc R U . . .
C57 C 0.1224(3) 0.4318(3) 0.39316(17) 0.0270(8) Uani 1 1 d . . . . .
H57A H 0.1734 0.3583 0.3885 0.032 Uiso 1 1 calc R U . . .
H57B H 0.1106 0.4697 0.3467 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6140(3) 1.0378(3) 0.71951(18) 0.0275(8) Uani 1 1 d . . . . .
H7A H 0.6675 1.0414 0.6841 0.033 Uiso 1 1 calc R U . . .
H7B H 0.6527 0.9960 0.7611 0.033 Uiso 1 1 calc R U . . .
C39 C 0.2494(3) 0.4259(3) 0.97300(17) 0.0301(8) Uani 1 1 d . . . . .
C35 C 0.1947(3) 0.4809(3) 1.02604(17) 0.0300(8) Uani 1 1 d . . . . .
C36 C 0.2300(3) 0.4397(3) 1.09965(18) 0.0324(8) Uani 1 1 d . . . . .
C2 C 0.7730(3) 0.7760(3) 0.44935(18) 0.0320(8) Uani 1 1 d . . . . .
H2A H 0.8286 0.7062 0.4400 0.038 Uiso 1 1 calc R U . . .
H2B H 0.8086 0.8159 0.4697 0.038 Uiso 1 1 calc R U . . .
C17 C -0.0340(3) 0.9097(3) 0.81726(17) 0.0287(8) Uani 1 1 d . . . . .
H17 H -0.0987 0.9185 0.7960 0.034 Uiso 1 1 calc R U . . .
C30 C -0.0550(3) 0.7078(3) 0.95950(17) 0.0300(8) Uani 1 1 d . . . . .
H30 H -0.1060 0.7234 0.9241 0.036 Uiso 1 1 calc R U . . .
C44 C 0.2423(3) 0.5525(3) 0.86998(17) 0.0284(8) Uani 1 1 d . . . . .
H44 H 0.2530 0.5976 0.8997 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5407(3) 1.1463(3) 0.7373(2) 0.0352(9) Uani 1 1 d . . . . .
H8A H 0.4984 1.1852 0.6968 0.053 Uiso 1 1 calc R U . . .
H8B H 0.5836 1.1828 0.7515 0.053 Uiso 1 1 calc R U . . .
H8C H 0.4923 1.1417 0.7753 0.053 Uiso 1 1 calc R U . . .
C31 C 0.0260(3) 0.6086(3) 0.96755(17) 0.0298(8) Uani 1 1 d . . . . .
H31 H 0.0299 0.5568 0.9378 0.036 Uiso 1 1 calc R U . . .
C61 C 0.4786(3) 0.5715(3) 0.25993(17) 0.0321(8) Uani 1 1 d . . . . .
H61A H 0.4268 0.6365 0.2357 0.039 Uiso 1 1 calc R U . . .
H61B H 0.5513 0.5712 0.2534 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1783(3) 0.3759(3) 1.20659(17) 0.0333(8) Uani 1 1 d . . . . .
H37A H 0.1849 0.4286 1.2346 0.040 Uiso 1 1 calc R U . . .
H37B H 0.2468 0.3129 1.2087 0.040 Uiso 1 1 calc R U . . .
C26 C -0.2467(3) 0.9347(3) 1.02872(19) 0.0376(9) Uani 1 1 d . . . . .
C47 C 0.2092(3) 0.4237(3) 0.78256(17) 0.0305(8) Uani 1 1 d . . . . .
H47 H 0.1959 0.3799 0.7531 0.037 Uiso 1 1 calc R U . . .
C46 C 0.2133(3) 0.3988(3) 0.85355(18) 0.0351(9) Uani 1 1 d . . . . .
H46 H 0.2033 0.3379 0.8719 0.042 Uiso 1 1 calc R U . . .
C33 C 0.0891(3) 0.6606(3) 1.06486(18) 0.0339(9) Uani 1 1 d . . . . .
H33 H 0.1371 0.6439 1.1023 0.041 Uiso 1 1 calc R U . . .
C40 C 0.3423(3) 0.3215(3) 0.98443(19) 0.0368(9) Uani 1 1 d . . . . .
C32 C 0.0080(3) 0.7596(3) 1.05667(18) 0.0354(9) Uani 1 1 d . . . . .
H32 H 0.0010 0.8102 1.0881 0.043 Uiso 1 1 calc R U . . .
C22 C -0.2221(3) 1.0564(3) 0.90508(19) 0.0344(9) Uani 1 1 d . . . . .
C38 C 0.0874(3) 0.3477(3) 1.23338(19) 0.0387(9) Uani 1 1 d . . . . .
H38A H 0.0212 0.4115 1.2343 0.058 Uiso 1 1 calc R U . . .
H38B H 0.1035 0.3135 1.2802 0.058 Uiso 1 1 calc R U . . .
H38C H 0.0783 0.2997 1.2031 0.058 Uiso 1 1 calc R U . . .
C71 C 0.8539(3) 0.9676(3) 0.56867(19) 0.0321(8) Uani 1 1 d . . . . .
H71 H 0.7808 0.9677 0.5769 0.039 Uiso 1 1 calc R U . . .
C58 C 0.0188(3) 0.4344(3) 0.4233(2) 0.0403(10) Uani 1 1 d . . . . .
H58A H 0.0316 0.3944 0.4685 0.060 Uiso 1 1 calc R U . . .
H58B H -0.0128 0.4033 0.3925 0.060 Uiso 1 1 calc R U . . .
H58C H -0.0306 0.5073 0.4288 0.060 Uiso 1 1 calc R U . . .
C1 C 0.7206(3) 0.8331(3) 0.3830(2) 0.0416(10) Uani 1 1 d . . . . .
H1A H 0.6838 0.7945 0.3636 0.062 Uiso 1 1 calc R U . . .
H1B H 0.7754 0.8385 0.3501 0.062 Uiso 1 1 calc R U . . .
H1C H 0.6684 0.9036 0.3920 0.062 Uiso 1 1 calc R U . . .
C70 C 0.0631(3) 0.7294(3) 0.28617(19) 0.0334(8) Uani 1 1 d . . . . .
H70 H 0.1426 0.6881 0.2842 0.040 Uiso 1 1 calc R U . . .
C42 C 0.3885(3) 0.1149(3) 1.1212(2) 0.0454(10) Uani 1 1 d . . . . .
H42A H 0.3686 0.1619 1.1586 0.068 Uiso 1 1 calc R U . . .
H42B H 0.4486 0.0492 1.1357 0.068 Uiso 1 1 calc R U . . .
H42C H 0.3269 0.0999 1.1103 0.068 Uiso 1 1 calc R U . . .
C28 C -0.2873(4) 0.8984(4) 1.2063(2) 0.0546(12) Uani 1 1 d . . . . .
H28A H -0.2556 0.8221 1.2166 0.082 Uiso 1 1 calc R U . . .
H28B H -0.3472 0.9303 1.2384 0.082 Uiso 1 1 calc R U . . .
H28C H -0.2327 0.9262 1.2113 0.082 Uiso 1 1 calc R U . . .
C41 C 0.4212(3) 0.1664(4) 1.0582(2) 0.0492(11) Uani 1 1 d . . . . .
H41A H 0.4827 0.1830 1.0687 0.059 Uiso 1 1 calc R U . . .
H41B H 0.4425 0.1193 1.0202 0.059 Uiso 1 1 calc R U . . .
C23 C -0.3138(4) 1.2384(3) 0.9198(3) 0.0533(12) Uani 1 1 d . . . . .
H23A H -0.3794 1.2294 0.9082 0.064 Uiso 1 1 calc R U . . .
H23B H -0.2903 1.2706 0.8783 0.064 Uiso 1 1 calc R U . . .
C62 C 0.4753(5) 0.4795(5) 0.2310(3) 0.0777(18) Uani 1 1 d . . . . .
H62A H 0.5245 0.4155 0.2564 0.117 Uiso 1 1 calc R U . . .
H62B H 0.4970 0.4791 0.1822 0.117 Uiso 1 1 calc R U . . .
H62C H 0.4021 0.4825 0.2352 0.117 Uiso 1 1 calc R U . . .
C27 C -0.3251(4) 0.9222(5) 1.1379(2) 0.081(2) Uani 1 1 d . . . . .
H27A H -0.3634 0.9990 1.1287 0.097 Uiso 1 1 calc R U . . .
H27B H -0.3761 0.8896 1.1316 0.097 Uiso 1 1 calc R U . . .
C24 C -0.3376(4) 1.3087(4) 0.9787(3) 0.0689(14) Uani 1 1 d . . . . .
H24A H -0.3681 1.2802 1.0180 0.103 Uiso 1 1 calc R U . . .
H24B H -0.3891 1.3793 0.9636 0.103 Uiso 1 1 calc R U . . .
H24C H -0.2710 1.3120 0.9927 0.103 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl3 C70 1.764(4) . ?
Cl6 C71 1.754(4) . ?
Cl1 C70 1.765(4) . ?
Cl4 C71 1.751(4) . ?
Cl5 C71 1.758(4) . ?
Cl2 C70 1.751(4) . ?
O14 C56 1.330(4) . ?
O14 C57 1.469(4) . ?
O16 C60 1.342(4) . ?
O16 C61 1.471(4) . ?
O15 C60 1.202(4) . ?
O2 C3 1.334(4) . ?
O2 C2 1.451(4) . ?
O13 C56 1.209(4) . ?
O4 C6 1.336(4) . ?
O4 C7 1.467(4) . ?
O10 C36 1.333(4) . ?
O10 C37 1.459(4) . ?
O1 C3 1.207(4) . ?
O12 C40 1.331(4) . ?
O12 C41 1.457(5) . ?
O6 C22 1.333(4) . ?
O6 C23 1.474(5) . ?
O3 C6 1.196(4) . ?
O9 C36 1.208(4) . ?
O5 C22 1.204(4) . ?
O7 C26 1.199(5) . ?
C59 C55 1.347(4) . ?
C59 C63 1.493(4) . ?
C59 C60 1.509(4) . ?
O11 C40 1.204(4) . ?
C68 C67 1.397(5) . ?
C68 C65 1.397(4) . ?
C68 C4 1.492(4) . ?
C63 C66 1.399(4) . ?
C63 C64 1.399(4) . ?
C55 C54 1.492(4) . ?
C55 C56 1.501(4) . ?
O8 C26 1.310(5) . ?
O8 C27 1.469(5) . ?
C53 C52 1.385(4) . ?
C53 C54 1.391(4) . ?
C53 H53 0.9500 . ?
C64 C65 1.388(4) . ?
C64 H64 0.9500 . ?
C51 C50 1.387(4) . ?
C51 C54 1.393(4) . ?
C51 H51 0.9500 . ?
C66 C67 1.383(4) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C9 C10 1.397(5) . ?
C9 C12 1.397(5) . ?
C9 C5 1.488(4) . ?
C5 C4 1.344(5) . ?
C5 C6 1.512(4) . ?
C65 H65 0.9500 . ?
C52 C49 1.404(5) . ?
C52 H52 0.9500 . ?
C4 C3 1.497(4) . ?
C11 C10 1.381(5) . ?
C11 C14 1.401(5) . ?
C11 H11 0.9500 . ?
C15 C16 1.397(5) . ?
C15 C18 1.400(5) . ?
C15 C14 1.490(5) . ?
C10 H10 0.9500 . ?
C50 C49 1.401(5) . ?
C50 H50 0.9500 . ?
C14 C13 1.398(5) . ?
C49 C48 1.486(4) . ?
C48 C47 1.396(5) . ?
C48 C45 1.399(5) . ?
C13 C12 1.385(5) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C16 C17 1.383(5) . ?
C16 H16 0.9500 . ?
C45 C44 1.392(5) . ?
C45 H45 0.9500 . ?
C20 C19 1.391(5) . ?
C20 C17 1.397(5) . ?
C20 C21 1.497(5) . ?
C43 C44 1.390(5) . ?
C43 C46 1.391(5) . ?
C43 C39 1.496(5) . ?
C29 C32 1.393(5) . ?
C29 C30 1.395(5) . ?
C29 C25 1.498(5) . ?
C21 C25 1.345(5) . ?
C21 C22 1.505(5) . ?
C34 C31 1.402(5) . ?
C34 C33 1.407(5) . ?
C34 C35 1.476(5) . ?
C25 C26 1.490(5) . ?
C18 C19 1.381(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C57 C58 1.488(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C7 C8 1.501(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C39 C35 1.348(5) . ?
C39 C40 1.502(5) . ?
C35 C36 1.517(5) . ?
C2 C1 1.500(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C17 H17 0.9500 . ?
C30 C31 1.380(5) . ?
C30 H30 0.9500 . ?
C44 H44 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C31 H31 0.9500 . ?
C61 C62 1.469(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C37 C38 1.500(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C47 C46 1.390(5) . ?
C47 H47 0.9500 . ?
C46 H46 0.9500 . ?
C33 C32 1.379(6) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C71 H71 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C70 H70 1.0000 . ?
C42 C41 1.503(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C28 C27 1.411(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C23 C24 1.516(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C56 O14 C57 114.7(2) . . ?
C60 O16 C61 117.0(3) . . ?
C3 O2 C2 117.6(3) . . ?
C6 O4 C7 114.9(3) . . ?
C36 O10 C37 116.4(3) . . ?
C40 O12 C41 116.2(3) . . ?
C22 O6 C23 115.5(3) . . ?
C55 C59 C63 125.8(3) . . ?
C55 C59 C60 121.6(3) . . ?
C63 C59 C60 112.6(2) . . ?
C67 C68 C65 119.2(3) . . ?
C67 C68 C4 119.9(3) . . ?
C65 C68 C4 120.9(3) . . ?
C66 C63 C64 118.3(3) . . ?
C66 C63 C59 119.2(3) . . ?
C64 C63 C59 122.4(3) . . ?
C59 C55 C54 123.4(3) . . ?
C59 C55 C56 117.8(3) . . ?
C54 C55 C56 118.8(2) . . ?
C26 O8 C27 115.5(4) . . ?
C52 C53 C54 120.8(3) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C65 C64 C63 120.8(3) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C50 C51 C54 121.1(3) . . ?
C50 C51 H51 119.4 . . ?
C54 C51 H51 119.4 . . ?
C53 C54 C51 118.5(3) . . ?
C53 C54 C55 119.6(3) . . ?
C51 C54 C55 121.7(3) . . ?
O15 C60 O16 125.0(3) . . ?
O15 C60 C59 124.6(3) . . ?
O16 C60 C59 110.1(3) . . ?
C67 C66 C63 121.1(3) . . ?
C67 C66 H66 119.4 . . ?
C63 C66 H66 119.4 . . ?
C66 C67 C68 120.2(3) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C10 C9 C12 117.9(3) . . ?
C10 C9 C5 120.0(3) . . ?
C12 C9 C5 122.0(3) . . ?
C4 C5 C9 124.1(3) . . ?
C4 C5 C6 118.7(3) . . ?
C9 C5 C6 117.2(3) . . ?
C64 C65 C68 120.3(3) . . ?
C64 C65 H65 119.9 . . ?
C68 C65 H65 119.9 . . ?
C53 C52 C49 121.1(3) . . ?
C53 C52 H52 119.4 . . ?
C49 C52 H52 119.4 . . ?
C5 C4 C68 124.5(3) . . ?
C5 C4 C3 119.9(3) . . ?
C68 C4 C3 115.6(3) . . ?
O13 C56 O14 123.8(3) . . ?
O13 C56 C55 123.5(3) . . ?
O14 C56 C55 112.7(3) . . ?
C10 C11 C14 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C14 C11 H11 119.4 . . ?
C16 C15 C18 117.5(3) . . ?
C16 C15 C14 121.6(3) . . ?
C18 C15 C14 120.8(3) . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C51 C50 C49 120.7(3) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C13 C14 C11 117.5(3) . . ?
C13 C14 C15 122.0(3) . . ?
C11 C14 C15 120.4(3) . . ?
C50 C49 C52 117.8(3) . . ?
C50 C49 C48 123.4(3) . . ?
C52 C49 C48 118.9(3) . . ?
O3 C6 O4 125.0(3) . . ?
O3 C6 C5 124.0(3) . . ?
O4 C6 C5 111.0(3) . . ?
C47 C48 C45 117.8(3) . . ?
C47 C48 C49 120.1(3) . . ?
C45 C48 C49 122.0(3) . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C12 C9 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C9 C12 H12 119.6 . . ?
O1 C3 O2 124.5(3) . . ?
O1 C3 C4 124.7(3) . . ?
O2 C3 C4 110.8(3) . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C44 C45 C48 120.7(3) . . ?
C44 C45 H45 119.6 . . ?
C48 C45 H45 119.6 . . ?
C19 C20 C17 118.6(3) . . ?
C19 C20 C21 120.0(3) . . ?
C17 C20 C21 121.3(3) . . ?
C44 C43 C46 118.4(3) . . ?
C44 C43 C39 122.1(3) . . ?
C46 C43 C39 119.2(3) . . ?
C32 C29 C30 118.6(4) . . ?
C32 C29 C25 123.3(3) . . ?
C30 C29 C25 118.0(3) . . ?
C25 C21 C20 122.5(3) . . ?
C25 C21 C22 123.2(3) . . ?
C20 C21 C22 114.3(3) . . ?
C31 C34 C33 117.6(3) . . ?
C31 C34 C35 121.8(3) . . ?
C33 C34 C35 120.6(3) . . ?
C21 C25 C26 119.2(4) . . ?
C21 C25 C29 120.7(3) . . ?
C26 C25 C29 120.0(3) . . ?
C19 C18 C15 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C15 C18 H18 119.4 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
O14 C57 C58 108.7(3) . . ?
O14 C57 H57A 110.0 . . ?
C58 C57 H57A 110.0 . . ?
O14 C57 H57B 110.0 . . ?
C58 C57 H57B 110.0 . . ?
H57A C57 H57B 108.3 . . ?
O4 C7 C8 107.9(3) . . ?
O4 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
O4 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C35 C39 C43 125.7(3) . . ?
C35 C39 C40 121.9(3) . . ?
C43 C39 C40 112.3(3) . . ?
C39 C35 C34 125.2(3) . . ?
C39 C35 C36 119.8(3) . . ?
C34 C35 C36 114.9(3) . . ?
O9 C36 O10 124.9(3) . . ?
O9 C36 C35 124.5(3) . . ?
O10 C36 C35 110.5(3) . . ?
O2 C2 C1 110.4(3) . . ?
O2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
O2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C16 C17 C20 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C20 C17 H17 119.9 . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C43 C44 C45 121.0(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C30 C31 C34 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C34 C31 H31 119.8 . . ?
C62 C61 O16 109.2(3) . . ?
C62 C61 H61A 109.9 . . ?
O16 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
O16 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
O10 C37 C38 106.9(3) . . ?
O10 C37 H37A 110.3 . . ?
C38 C37 H37A 110.3 . . ?
O10 C37 H37B 110.3 . . ?
C38 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
O7 C26 O8 123.0(4) . . ?
O7 C26 C25 125.7(4) . . ?
O8 C26 C25 111.3(3) . . ?
C46 C47 C48 121.2(3) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C46 C43 120.7(3) . . ?
C47 C46 H46 119.7 . . ?
C43 C46 H46 119.7 . . ?
C32 C33 C34 121.7(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
O11 C40 O12 123.7(4) . . ?
O11 C40 C39 122.8(4) . . ?
O12 C40 C39 113.5(3) . . ?
C33 C32 C29 120.1(4) . . ?
C33 C32 H32 119.9 . . ?
C29 C32 H32 119.9 . . ?
O5 C22 O6 124.6(4) . . ?
O5 C22 C21 122.6(3) . . ?
O6 C22 C21 112.6(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl4 C71 Cl6 111.1(2) . . ?
Cl4 C71 Cl5 110.7(2) . . ?
Cl6 C71 Cl5 109.9(2) . . ?
Cl4 C71 H71 108.4 . . ?
Cl6 C71 H71 108.4 . . ?
Cl5 C71 H71 108.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
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 . . ?
Cl2 C70 Cl3 110.5(2) . . ?
Cl2 C70 Cl1 110.2(2) . . ?
Cl3 C70 Cl1 110.8(2) . . ?
Cl2 C70 H70 108.4 . . ?
Cl3 C70 H70 108.4 . . ?
Cl1 C70 H70 108.4 . . ?
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 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O12 C41 C42 106.9(3) . . ?
O12 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
O12 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.6 . . ?
O6 C23 C24 108.9(4) . . ?
O6 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
O6 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
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 . . ?
C28 C27 O8 109.6(4) . . ?
C28 C27 H27A 109.8 . . ?
O8 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
O8 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         1.405
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.068

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_12
_database_code_depnum_ccdc_archive 'CCDC 1556501'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            propellicene-octacarboxylate
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C68 H56 O16), 1.65 (C H Cl3)'
_chemical_formula_sum            'C205.65 H169.65 Cl4.95 O48'
_chemical_formula_weight         3584.33

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                   19.3857(9)
_cell_length_b                   34.8893(17)
_cell_length_c                   29.1718(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.784(2)
_cell_angle_gamma                90
_cell_volume                     19314.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      17.22

_exptl_crystal_description       shunk
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             7487
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.153
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7122
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            462513
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_av_R_equivalents  0.2183
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.426
_diffrn_reflns_theta_max         20.909
_diffrn_reflns_theta_full        20.909
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             20335
_reflns_number_gt                9914
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
All non-hydrogen atoms were refined anisotropically. Hydrogen atoms were assigned to 
ideal positions and refined isotropically using a riding model. The crystal 
structure contains three crystallographically different macrocycles and four
lattice chloroform solvent molecules with partial occupancies. One of the four chloroform 
molecule was found to be disordered over two positions, as well as several ethyl 
groups of the macrocycles.
Chloroform molecules and ethyl groups were refined using DFIX, DANG SADI, and SIMU 
constraints/restraints as well as EADP contraints for the modelization of the disordered groups.
Using the SQUEEZE procedure in PLATON was tried but does not improve the final R1/wR2 and GoF values.
;
_vrf_THETM01_compound_12         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5021
RESPONSE: The data were cut at 1.20 angstrom as there is no diffraction 
above and Rint becomes much larger. The result is a low thetamax value 
as well as poor resolution and data/parameters ratio.
;
_vrf_PLAT412_compound_12         
;
PROBLEM: Short Intra XH3 .. XHn     H11B   ..  H98B    ..       1.15 Ang     
RESPONSE: Those hydrogen atoms do not coexist. They belong to disordered ethyl 
groups which are disordered over two positions.
;
_vrf_PLAT602_compound_12         
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: The largest residual electronic density in the void space is 
less than 1 electron per angstrom cube. In addition, careful examination 
of the difference Fourrier map does not indicate the presence of 
additional CHCl3 or MeOH solvent molecules. Nevertheless, the exact 
amount of solvent molecules must be taken with care.
;

_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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         20335
_refine_ls_number_parameters     2492
_refine_ls_number_restraints     465
_refine_ls_R_factor_all          0.2395
_refine_ls_R_factor_gt           0.1416
_refine_ls_wR_factor_ref         0.4291
_refine_ls_wR_factor_gt          0.3721
_refine_ls_goodness_of_fit_ref   1.430
_refine_ls_restrained_S_all      1.461
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.003

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
O17 O 0.3410(3) 0.3465(2) 0.8030(3) 0.074(2) Uani 1 1 d . . . . .
O19 O 0.4371(4) 0.2353(2) 0.8971(3) 0.074(2) Uani 1 1 d . . . . .
O18 O 0.3826(3) 0.3197(2) 0.8744(3) 0.076(2) Uani 1 1 d . . . . .
O31 O 0.6069(4) 0.4494(2) 0.7338(4) 0.086(2) Uani 1 1 d . . . . .
O38 O 0.9656(5) -0.0415(2) 0.6767(3) 0.087(2) Uani 1 1 d . . . . .
O20 O 0.3550(4) 0.2436(2) 0.8308(2) 0.084(2) Uani 1 1 d . U . . .
O41 O 0.9259(4) -0.2707(2) 0.4971(3) 0.085(2) Uani 1 1 d . . . . .
O42 O 0.9056(4) -0.3157(3) 0.5485(3) 0.086(2) Uani 1 1 d . . . . .
O29 O 0.6976(4) 0.3813(3) 0.6110(3) 0.098(3) Uani 1 1 d . . . . .
O40 O 0.9776(4) -0.0590(3) 0.5787(3) 0.109(3) Uani 1 1 d . . . . .
O39 O 1.0502(4) -0.1028(3) 0.6187(4) 0.110(3) Uani 1 1 d . . . . .
O4 O 0.4830(4) -0.3071(3) 0.9292(3) 0.104(3) Uani 1 1 d . . . . .
O44 O 0.7575(4) -0.3146(3) 0.4849(4) 0.099(3) Uani 1 1 d . . . . .
O1 O 0.4692(4) -0.4432(3) 0.8941(3) 0.113(3) Uani 1 1 d . . . . .
O34 O 1.0883(5) 0.2777(3) 0.6738(4) 0.109(3) Uani 1 1 d . . . . .
O2 O 0.5176(5) -0.3896(3) 0.8753(3) 0.114(3) Uani 1 1 d . . . . .
C79 C 0.5699(5) 0.2729(3) 0.7988(3) 0.047(2) Uani 1 1 d . . . . .
O6 O -0.1347(5) -0.2954(4) 0.9539(4) 0.124(3) Uani 1 1 d . U . . .
C77 C 0.5287(5) 0.2525(3) 0.8254(3) 0.045(2) Uani 1 1 d . . . . .
O43 O 0.7443(5) -0.3358(3) 0.5553(4) 0.117(3) Uani 1 1 d . . . . .
C132 C 0.5775(4) 0.3252(3) 0.7387(3) 0.043(2) Uani 1 1 d . . . . .
O32 O 0.6074(5) 0.4398(3) 0.6573(4) 0.113(3) Uani 1 1 d . U . . .
O3 O 0.4989(4) -0.3611(3) 0.9696(3) 0.112(3) Uani 1 1 d . . . . .
C73 C 0.4653(5) 0.2705(3) 0.8330(3) 0.045(2) Uani 1 1 d . . . . .
C81 C 0.6397(5) 0.2577(3) 0.8000(3) 0.048(3) Uani 1 1 d . . . . .
H81 H 0.6719 0.2725 0.7869 0.057 Uiso 1 1 calc R U . . .
C69 C 0.4488(4) 0.3068(3) 0.8179(3) 0.051(3) Uani 1 1 d . . . . .
C136 C 0.4898(5) 0.3266(3) 0.7886(3) 0.046(2) Uani 1 1 d . . . . .
C134 C 0.5448(5) 0.3078(3) 0.7748(3) 0.045(2) Uani 1 1 d . . . . .
C121 C 0.6134(5) 0.3042(3) 0.7075(3) 0.051(3) Uani 1 1 d . . . . .
O9 O 0.0569(6) -0.0540(2) 0.8450(3) 0.119(3) Uani 1 1 d . . . . .
C119 C 0.6058(5) 0.2639(3) 0.7004(3) 0.052(3) Uani 1 1 d . . . . .
H119 H 0.5721 0.2510 0.7143 0.062 Uiso 1 1 calc R U . . .
C185 C 0.5637(5) -0.1659(3) 0.5702(4) 0.060(3) Uani 1 1 d . . . . .
O30 O 0.7482(5) 0.4062(3) 0.6805(3) 0.126(3) Uani 1 1 d . U . . .
O12 O 0.2646(5) -0.1197(2) 0.8214(4) 0.118(3) Uani 1 1 d D U . . .
C48 C 0.1229(5) -0.2518(3) 0.7966(3) 0.048(3) Uani 1 1 d . . . . .
C168 C 0.8170(4) -0.1962(3) 0.5821(3) 0.046(2) Uani 1 1 d . . . . .
O11 O 0.1748(5) -0.0835(3) 0.7839(4) 0.128(4) Uani 1 1 d D U . . .
C47 C 0.0846(5) -0.2346(3) 0.8255(3) 0.047(2) Uani 1 1 d . . . . .
H47 H 0.0478 -0.2487 0.8347 0.056 Uiso 1 1 calc R U . . .
C49 C 0.1121(5) -0.2934(3) 0.7850(3) 0.054(3) Uani 1 1 d . . . . .
C14 C 0.2041(5) -0.3079(3) 0.9231(3) 0.055(3) Uani 1 1 d . . . . .
O8 O -0.1808(5) -0.2037(3) 0.9612(3) 0.123(3) Uani 1 1 d . U . . .
O5 O -0.1015(5) -0.2651(3) 1.0228(4) 0.128(4) Uani 1 1 d . . . . .
C166 C 0.8421(5) -0.1616(3) 0.6065(3) 0.049(3) Uani 1 1 d . . . . .
C80 C 0.6165(6) 0.2019(3) 0.8417(3) 0.056(3) Uani 1 1 d . . . . .
H80 H 0.6300 0.1772 0.8541 0.067 Uiso 1 1 calc R U . . .
C151 C 0.7767(4) 0.3570(4) 0.8074(3) 0.055(3) Uani 1 1 d . . . . .
C33 C 0.0632(5) -0.1797(4) 0.8761(4) 0.057(3) Uani 1 1 d . . . . .
O25 O 0.6825(5) -0.0089(3) 0.7008(4) 0.125(3) Uani 1 1 d . . . . .
O33 O 1.1709(6) 0.2724(3) 0.7382(4) 0.135(4) Uani 1 1 d . . . . .
C83 C 0.7327(5) 0.2068(3) 0.8153(3) 0.056(3) Uani 1 1 d . . . . .
C122 C 0.6554(5) 0.3237(4) 0.6803(4) 0.057(3) Uani 1 1 d . . . . .
C78 C 0.5528(5) 0.2168(3) 0.8458(3) 0.049(3) Uani 1 1 d . . . . .
H78 H 0.5241 0.2030 0.8629 0.059 Uiso 1 1 calc R U . . .
C182 C 0.6877(5) -0.1831(3) 0.5720(3) 0.055(3) Uani 1 1 d . . . . .
H182 H 0.6977 -0.1566 0.5762 0.066 Uiso 1 1 calc R U . . .
C156 C 0.8245(5) -0.1043(3) 0.6531(4) 0.056(3) Uani 1 1 d . . . . .
C184 C 0.6202(5) -0.1941(3) 0.5666(3) 0.051(3) Uani 1 1 d . . . . .
C82 C 0.6614(5) 0.2225(3) 0.8195(3) 0.051(3) Uani 1 1 d . . . . .
C170 C 0.8659(5) -0.2197(3) 0.5636(3) 0.055(3) Uani 1 1 d . . . . .
C45 C 0.0974(5) -0.1972(3) 0.8419(3) 0.050(3) Uani 1 1 d . . . . .
C12 C 0.2672(5) -0.2923(3) 0.9463(3) 0.065(3) Uani 1 1 d . . . . .
H12 H 0.2665 -0.2710 0.9665 0.077 Uiso 1 1 calc R U . . .
C179 C 0.7267(5) -0.2460(4) 0.5581(3) 0.061(3) Uani 1 1 d . . . . .
C155 C 0.8084(5) -0.1426(3) 0.6397(3) 0.048(3) Uani 1 1 d . . . . .
C123 C 0.6541(6) 0.3652(4) 0.6808(4) 0.065(3) Uani 1 1 d . . . . .
C153 C 0.7410(5) 0.3381(3) 0.8370(3) 0.054(3) Uani 1 1 d . . . . .
H153 H 0.7492 0.3115 0.8424 0.065 Uiso 1 1 calc R U . . .
C70 C 0.3839(6) 0.3271(3) 0.8291(5) 0.065(3) Uani 1 1 d . . . . .
C31 C 0.0314(5) -0.2013(4) 0.9095(4) 0.060(3) Uani 1 1 d . . . . .
C133 C 0.5170(5) 0.3845(3) 0.7509(4) 0.058(3) Uani 1 1 d . . . . .
H133 H 0.5106 0.4113 0.7460 0.069 Uiso 1 1 calc R U . . .
O26 O 0.6382(5) 0.0058(3) 0.6274(4) 0.128(4) Uani 1 1 d D U . . .
C43 C 0.1447(5) -0.1747(3) 0.8218(4) 0.060(3) Uani 1 1 d . . . . .
C117 C 0.6436(6) 0.2425(3) 0.6750(4) 0.061(3) Uani 1 1 d . . . . .
C127 C 0.6104(5) 0.3846(3) 0.7030(4) 0.060(3) Uani 1 1 d . . . . .
C16 C 0.1185(5) -0.2546(3) 0.9216(3) 0.057(3) Uani 1 1 d . . . . .
H16 H 0.1535 -0.2380 0.9142 0.069 Uiso 1 1 calc R U . . .
C165 C 0.9059(5) -0.1460(3) 0.5991(3) 0.053(3) Uani 1 1 d . . . . .
C131 C 0.5696(5) 0.3647(3) 0.7321(3) 0.055(3) Uani 1 1 d . . . . .
C135 C 0.4767(5) 0.3655(3) 0.7754(3) 0.057(3) Uani 1 1 d . . . . .
H135 H 0.4382 0.3784 0.7842 0.068 Uiso 1 1 calc R U . . .
C157 C 0.8824(5) -0.0861(3) 0.6383(4) 0.068(3) Uani 1 1 d . . . . .
C180 C 0.7440(5) -0.2076(3) 0.5718(3) 0.054(3) Uani 1 1 d . . . . .
C5 C 0.3987(5) -0.3549(3) 0.9076(4) 0.063(3) Uani 1 1 d . . . . .
C18 C 0.0513(5) -0.2396(3) 0.9236(3) 0.053(3) Uani 1 1 d . . . . .
C171 C 0.8471(5) -0.2565(4) 0.5470(3) 0.057(3) Uani 1 1 d . . . . .
C74 C 0.4199(5) 0.2484(3) 0.8582(4) 0.062(3) Uani 1 1 d . . . . .
C169 C 0.9331(5) -0.2027(4) 0.5626(3) 0.062(3) Uani 1 1 d . . . . .
H169 H 0.9670 -0.2179 0.5516 0.075 Uiso 1 1 calc R U . . .
O37 O 0.8594(5) -0.0195(3) 0.6420(4) 0.136(4) Uani 1 1 d . . . . .
C9 C 0.3330(5) -0.3365(3) 0.9094(4) 0.056(3) Uani 1 1 d . . . . .
C161 C 0.9245(5) -0.1072(3) 0.6144(4) 0.061(3) Uani 1 1 d . . . . .
C51 C 0.0474(6) -0.3079(4) 0.7631(3) 0.069(3) Uani 1 1 d . . . . .
H51 H 0.0079 -0.2912 0.7564 0.083 Uiso 1 1 calc R U . . .
C167 C 0.9503(5) -0.1675(4) 0.5761(3) 0.061(3) Uani 1 1 d . . . . .
H167 H 0.9926 -0.1565 0.5705 0.074 Uiso 1 1 calc R U . . .
C152 C 0.7631(6) 0.3964(4) 0.7995(4) 0.072(3) Uani 1 1 d . . . . .
H152 H 0.7904 0.4103 0.7815 0.087 Uiso 1 1 calc R U . . .
C150 C 0.8306(5) 0.3356(3) 0.7891(3) 0.059(3) Uani 1 1 d . . . . .
C11 C 0.2708(5) -0.3511(3) 0.8818(4) 0.057(3) Uani 1 1 d . . . . .
C183 C 0.6022(5) -0.2331(4) 0.5578(3) 0.064(3) Uani 1 1 d . . . . .
H183 H 0.5553 -0.2418 0.5561 0.077 Uiso 1 1 calc R U . . .
C44 C 0.1836(5) -0.1932(4) 0.7921(4) 0.057(3) Uani 1 1 d . . . . .
H44 H 0.2168 -0.1790 0.7792 0.068 Uiso 1 1 calc R U . . .
C148 C 0.5995(5) -0.1525(3) 0.6984(3) 0.068(3) Uani 1 1 d . . . . .
H148 H 0.5888 -0.1299 0.6801 0.082 Uiso 1 1 calc R U . . .
C116 C 0.6381(6) 0.2011(3) 0.6726(4) 0.064(3) Uani 1 1 d . . . . .
C10 C 0.3306(5) -0.3067(3) 0.9408(4) 0.061(3) Uani 1 1 d . . . . .
H10 H 0.3732 -0.2964 0.9586 0.073 Uiso 1 1 calc R U . . .
C15 C 0.1346(5) -0.2932(4) 0.9301(3) 0.059(3) Uani 1 1 d . . . . .
C50 C 0.1675(6) -0.3190(4) 0.7967(3) 0.074(3) Uani 1 1 d . . . . .
H50 H 0.2129 -0.3091 0.8100 0.089 Uiso 1 1 calc R U . . .
C13 C 0.2079(6) -0.3382(3) 0.8924(4) 0.064(3) Uani 1 1 d . . . . .
H13 H 0.1655 -0.3507 0.8780 0.077 Uiso 1 1 calc R U . . .
C46 C 0.1737(5) -0.2317(4) 0.7815(3) 0.059(3) Uani 1 1 d . . . . .
H46 H 0.2029 -0.2441 0.7636 0.071 Uiso 1 1 calc R U . . .
C175 C 0.7806(6) -0.2708(3) 0.5467(3) 0.063(3) Uani 1 1 d . . . . .
C181 C 0.6547(6) -0.2578(3) 0.5519(3) 0.063(3) Uani 1 1 d . . . . .
H181 H 0.6429 -0.2836 0.5435 0.075 Uiso 1 1 calc R U . . .
C115 C 0.5714(6) 0.1839(4) 0.6560(4) 0.083(4) Uani 1 1 d . . . . .
H115 H 0.5305 0.1994 0.6477 0.099 Uiso 1 1 calc R U . . .
C187 C 0.5267(5) -0.1692(3) 0.6045(4) 0.071(3) Uani 1 1 d . . . . .
H187 H 0.5337 -0.1913 0.6240 0.085 Uiso 1 1 calc R U . . .
C128 C 0.6070(6) 0.4279(4) 0.7011(5) 0.071(3) Uani 1 1 d . . . . .
C34 C 0.0599(6) -0.1394(4) 0.8779(4) 0.068(3) Uani 1 1 d . . . . .
C19 C 0.0214(6) -0.3020(4) 0.9511(3) 0.076(3) Uani 1 1 d . . . . .
H19 H -0.0115 -0.3183 0.9616 0.091 Uiso 1 1 calc R U . . .
C52 C 0.1604(6) -0.3587(4) 0.7901(4) 0.076(3) Uani 1 1 d . . . . .
C39 C 0.1482(6) -0.1337(4) 0.8311(4) 0.073(3) Uani 1 1 d . . . . .
C154 C 0.7124(5) 0.4154(3) 0.8166(4) 0.070(3) Uani 1 1 d . . . . .
H154 H 0.7018 0.4414 0.8085 0.084 Uiso 1 1 calc R U . . .
C146 C 0.5432(5) -0.1732(3) 0.7123(4) 0.071(3) Uani 1 1 d . . . . .
O10 O 0.1674(6) -0.0619(3) 0.8807(4) 0.151(4) Uani 1 1 d . U . . .
C189 C 0.4768(5) -0.1404(4) 0.6128(5) 0.077(3) Uani 1 1 d . . . . .
C120 C 0.6940(6) 0.3025(4) 0.6544(3) 0.073(3) Uani 1 1 d . . . . .
H120 H 0.7235 0.3156 0.6373 0.087 Uiso 1 1 calc R U . . .
C29 C -0.0208(6) -0.1840(4) 0.9296(4) 0.068(3) Uani 1 1 d . . . . .
C172 C 0.8960(6) -0.2810(4) 0.5277(5) 0.070(3) Uani 1 1 d . . . . .
C1 C 0.3989(5) -0.3869(3) 0.8811(4) 0.072(3) Uani 1 1 d . . . . .
C6 C 0.4654(6) -0.3418(5) 0.9390(5) 0.078(4) Uani 1 1 d . . . . .
C176 C 0.7593(6) -0.3110(5) 0.5299(7) 0.092(4) Uani 1 1 d . . . . .
O35 O 0.9371(6) 0.2335(4) 0.6840(5) 0.177(6) Uani 1 1 d . U . . .
C67 C 0.2739(6) -0.3791(3) 0.8451(4) 0.075(3) Uani 1 1 d . . . . .
C204 C 0.4217(5) -0.1746(4) 0.7228(5) 0.080(3) Uani 1 1 d . . . . .
C200 C 0.4433(6) -0.1407(4) 0.6534(5) 0.080(3) Uani 1 1 d . . . . .
C35 C 0.1033(6) -0.1172(4) 0.8550(4) 0.070(3) Uani 1 1 d . . . . .
C54 C 0.0955(7) -0.3717(4) 0.7620(4) 0.093(4) Uani 1 1 d . . . . .
C158 C 0.9005(7) -0.0452(4) 0.6522(5) 0.078(3) Uani 1 1 d . . . . .
C114 C 0.6928(6) 0.1771(4) 0.6906(4) 0.080(3) Uani 1 1 d . . . . .
H114 H 0.7382 0.1878 0.7018 0.095 Uiso 1 1 calc R U . . .
C199 C 0.3799(5) -0.1191(4) 0.6497(5) 0.077(3) Uani 1 1 d . . . . .
C162 C 0.9958(8) -0.0917(4) 0.6061(4) 0.077(3) Uani 1 1 d . . . . .
C84 C 0.7342(5) 0.1734(3) 0.7899(4) 0.076(3) Uani 1 1 d . . . . .
H84 H 0.6915 0.1602 0.7779 0.091 Uiso 1 1 calc R U . . .
C190 C 0.4575(6) -0.1128(4) 0.5783(5) 0.081(4) Uani 1 1 d . . . . .
C17 C 0.0841(6) -0.3168(3) 0.9432(3) 0.069(3) Uani 1 1 d . . . . .
H17 H 0.0929 -0.3436 0.9467 0.083 Uiso 1 1 calc R U . . .
C20 C 0.0063(6) -0.2626(4) 0.9436(3) 0.066(3) Uani 1 1 d . . . . .
C118 C 0.6913(6) 0.2622(4) 0.6525(4) 0.082(4) Uani 1 1 d . . . . .
H118 H 0.7211 0.2483 0.6362 0.099 Uiso 1 1 calc R U . . .
C85 C 0.7954(6) 0.2254(3) 0.8323(4) 0.073(3) Uani 1 1 d . . . . .
H85 H 0.7945 0.2498 0.8467 0.088 Uiso 1 1 calc R U . . .
C53 C 0.0388(6) -0.3459(4) 0.7508(4) 0.079(3) Uani 1 1 d . . . . .
H53 H -0.0058 -0.3549 0.7346 0.095 Uiso 1 1 calc R U . . .
C2 C 0.4663(8) -0.4096(5) 0.8845(5) 0.089(4) Uani 1 1 d . . . . .
C186 C 0.5505(6) -0.1334(4) 0.5404(4) 0.073(3) Uani 1 1 d . . . . .
H186 H 0.5793 -0.1286 0.5182 0.088 Uiso 1 1 calc R U . . .
C202 C 0.4699(5) -0.1631(3) 0.6952(4) 0.075(3) Uani 1 1 d . . . . .
O7 O -0.1071(6) -0.1616(4) 1.0017(4) 0.157(5) Uani 1 1 d . . . . .
C68 C 0.3348(6) -0.4002(3) 0.8499(4) 0.076(3) Uani 1 1 d . . . . .
C149 C 0.8158(5) 0.3037(4) 0.7616(4) 0.078(3) Uani 1 1 d . . . . .
H149 H 0.7688 0.2945 0.7545 0.094 Uiso 1 1 calc R U . . .
C21 C -0.0538(5) -0.2456(5) 0.9577(4) 0.073(3) Uani 1 1 d . . . . .
C113 C 0.5658(6) 0.1448(4) 0.6521(4) 0.092(4) Uani 1 1 d . . . . .
H113 H 0.5216 0.1340 0.6378 0.110 Uiso 1 1 calc R U . . .
C65 C 0.2167(6) -0.3865(4) 0.8076(4) 0.087(4) Uani 1 1 d . . . . .
C124 C 0.7003(6) 0.3845(3) 0.6508(6) 0.079(4) Uani 1 1 d . . . . .
C188 C 0.4972(7) -0.1093(3) 0.5435(4) 0.083(4) Uani 1 1 d . . . . .
H188 H 0.4862 -0.0892 0.5212 0.099 Uiso 1 1 calc R U . . .
C111 C 0.6210(7) 0.1206(4) 0.6677(5) 0.101(4) Uani 1 1 d . . . . .
C86 C 0.7986(6) 0.1586(4) 0.7815(4) 0.085(4) Uani 1 1 d . . . . .
O36 O 1.0365(6) 0.2168(4) 0.7297(4) 0.147(4) Uani 1 1 d . U . . .
C195 C 0.3596(6) -0.0933(4) 0.6126(6) 0.093(4) Uani 1 1 d . . . . .
O28 O 0.5146(8) 0.0475(5) 0.6518(7) 0.225(7) Uani 1 1 d . U . . .
C25 C -0.0637(6) -0.2077(6) 0.9539(4) 0.085(4) Uani 1 1 d . . . . .
C87 C 0.8588(6) 0.2099(4) 0.8290(4) 0.096(4) Uani 1 1 d . . . . .
H87 H 0.9012 0.2230 0.8418 0.115 Uiso 1 1 calc R U . . .
C100 C 0.7415(6) 0.1117(4) 0.7184(5) 0.094(4) Uani 1 1 d . . . . .
C22 C -0.0990(7) -0.2690(6) 0.9825(7) 0.106(5) Uani 1 1 d . . . . .
C112 C 0.6843(7) 0.1369(4) 0.6932(5) 0.096(4) Uani 1 1 d . . . . .
C40 C 0.2009(8) -0.1102(4) 0.8098(6) 0.097(4) Uani 1 1 d . . . . .
C191 C 0.3981(8) -0.0883(4) 0.5793(5) 0.099(4) Uani 1 1 d . . . . .
C88 C 0.8612(6) 0.1737(4) 0.8062(5) 0.094(4) Uani 1 1 d . . . . .
O14 O -0.0322(9) -0.4248(5) 0.7398(6) 0.188(7) Uani 1 1 d D U . . .
C56 C 0.0214(12) -0.4254(6) 0.7192(10) 0.164(11) Uani 1 1 d . . . . .
C32 C 0.0122(7) -0.1207(4) 0.9024(5) 0.090(4) Uani 1 1 d . . . . .
H32 H 0.0103 -0.0935 0.9040 0.108 Uiso 1 1 calc R U . . .
C140 C 1.0589(6) 0.2965(4) 0.7449(5) 0.092(4) Uani 1 1 d . . . . .
C102 C 0.7352(8) 0.0710(4) 0.7059(5) 0.101(4) Uani 1 1 d . . . . .
O27 O 0.5394(7) 0.0728(4) 0.5855(7) 0.194(6) Uani 1 1 d . U . . .
C203 C 0.3544(5) -0.1553(4) 0.7155(5) 0.092(4) Uani 1 1 d . . . . .
H203 H 0.3214 -0.1619 0.7342 0.110 Uiso 1 1 calc R U . . .
C30 C -0.0303(7) -0.1428(5) 0.9233(5) 0.097(5) Uani 1 1 d . . . . .
H30 H -0.0678 -0.1309 0.9344 0.116 Uiso 1 1 calc R U . . .
C201 C 0.3379(6) -0.1276(4) 0.6815(5) 0.095(4) Uani 1 1 d . . . . .
H201 H 0.2955 -0.1135 0.6797 0.114 Uiso 1 1 calc R U . . .
C145 C 0.9377(6) 0.2969(4) 0.7556(5) 0.090(4) Uani 1 1 d . . . . .
C71 C 0.3242(6) 0.3365(4) 0.8915(5) 0.105(4) Uani 1 1 d . . . . .
H71A H 0.3251 0.3647 0.8878 0.126 Uiso 1 1 calc R U . . .
H71B H 0.2792 0.3269 0.8727 0.126 Uiso 1 1 calc R U . . .
C141 C 0.9936(7) 0.2801(4) 0.7366(5) 0.118(5) Uani 1 1 d D . . . .
C98 C 0.7993(6) 0.1246(4) 0.7526(5) 0.096(4) Uani 1 1 d . . . . .
O13 O 0.0198(6) -0.4364(5) 0.6800(7) 0.237(9) Uani 1 1 d . . . . .
C192 C 0.3716(8) -0.0496(7) 0.5474(8) 0.212(6) Uani 1 1 d . U . . .
C55 C 0.0914(8) -0.4097(4) 0.7451(5) 0.121(5) Uani 1 1 d . . . . .
C147 C 0.8670(6) 0.2843(4) 0.7436(4) 0.095(4) Uani 1 1 d . . . . .
H147 H 0.8546 0.2629 0.7235 0.114 Uiso 1 1 calc R U . . .
C139 C 1.1121(9) 0.2806(5) 0.7184(8) 0.119(5) Uani 1 1 d . . . . .
C159 C 0.9880(8) -0.0031(4) 0.6916(6) 0.116(5) Uani 1 1 d . . . . .
H15A H 0.9482 0.0115 0.6995 0.139 Uiso 1 1 calc R U . . .
H15B H 1.0050 0.0105 0.6663 0.139 Uiso 1 1 calc R U . . .
C137 C 1.1566(6) 0.2926(4) 0.6179(4) 0.108(5) Uani 1 1 d . . . . .
H13A H 1.1880 0.2824 0.5984 0.161 Uiso 1 1 calc R U . . .
H13B H 1.1151 0.3041 0.5978 0.161 Uiso 1 1 calc R U . . .
H13C H 1.1817 0.3122 0.6391 0.161 Uiso 1 1 calc R U . . .
C36 C 0.1047(8) -0.0744(5) 0.8595(6) 0.108(5) Uani 1 1 d . . . . .
C104 C 0.6647(9) 0.0144(5) 0.6705(8) 0.120(6) Uani 1 1 d . . . . .
C97 C 0.8624(7) 0.1012(4) 0.7627(5) 0.115(5) Uani 1 1 d . . . . .
C101 C 0.7974(8) 0.0480(4) 0.7200(5) 0.120(5) Uani 1 1 d . . . . .
H101 H 0.7966 0.0217 0.7114 0.143 Uiso 1 1 calc R U . . .
C103 C 0.6730(8) 0.0559(4) 0.6782(5) 0.097(4) Uani 1 1 d . . . . .
C26 C -0.1196(8) -0.1891(6) 0.9737(6) 0.111(5) Uani 1 1 d . . . . .
C75 C 0.3057(7) 0.2225(5) 0.8514(6) 0.136(5) Uani 1 1 d . U . . .
H75A H 0.2577 0.2331 0.8410 0.164 Uiso 1 1 calc R U . A 2
H75B H 0.3187 0.2240 0.8859 0.164 Uiso 1 1 calc R U . A 2
C66 C 0.3341(7) -0.4327(4) 0.8214(5) 0.116(5) Uani 1 1 d . . . . .
H66 H 0.3759 -0.4475 0.8243 0.139 Uiso 1 1 calc R U . . .
C142 C 0.9819(8) 0.2412(5) 0.7108(7) 0.130(5) Uani 1 1 d D U . . .
C107 C 0.6196(8) 0.0796(5) 0.6598(6) 0.127(6) Uani 1 1 d . . . . .
C196 C 0.2968(8) -0.0698(5) 0.6110(7) 0.132(5) Uani 1 1 d D U . . .
C99 C 0.8578(7) 0.0637(5) 0.7457(6) 0.124(5) Uani 1 1 d . . . . .
H99 H 0.8989 0.0482 0.7524 0.149 Uiso 1 1 calc R U . . .
C59 C 0.1508(10) -0.4330(4) 0.7540(6) 0.137(6) Uani 1 1 d . . . . .
C138 C 1.1344(7) 0.2615(4) 0.6455(6) 0.115(5) Uani 1 1 d . . . . .
H13D H 1.1092 0.2415 0.6244 0.138 Uiso 1 1 calc R U . . .
H13E H 1.1761 0.2496 0.6658 0.138 Uiso 1 1 calc R U . . .
C93 C 0.9240(7) 0.1185(5) 0.7870(7) 0.159(8) Uani 1 1 d D . . . .
C63 C 0.2150(7) -0.4210(4) 0.7836(5) 0.114(5) Uani 1 1 d . . . . .
C163 C 1.0381(9) -0.0364(5) 0.5681(6) 0.145(6) Uani 1 1 d . . . . .
H16A H 1.0226 -0.0099 0.5588 0.174 Uiso 1 1 calc R U . . .
H16B H 1.0765 -0.0350 0.5962 0.174 Uiso 1 1 calc R U . . .
C05A C 0.620(3) -0.0320(16) 0.621(2) 0.132(6) Uani 0.5 1 d . U P B 1
H05A H 0.5699 -0.0345 0.6067 0.158 Uiso 0.5 1 calc R U P B 1
H05B H 0.6290 -0.0452 0.6521 0.158 Uiso 0.5 1 calc R U P B 1
C89 C 0.9265(6) 0.1537(5) 0.8058(8) 0.188(8) Uani 1 1 d . U . . .
C108 C 0.5534(15) 0.0643(7) 0.6343(13) 0.203(10) Uani 1 1 d . U . . .
O46 O 0.4198(10) -0.0317(6) 0.5430(6) 0.248(7) Uani 1 1 d . U . . .
C177 C 0.7315(8) -0.3488(5) 0.4614(7) 0.143(6) Uani 1 1 d . . . . .
H17A H 0.7065 -0.3425 0.4292 0.171 Uiso 1 1 calc R U . . .
H17B H 0.6970 -0.3607 0.4778 0.171 Uiso 1 1 calc R U . . .
C64 C 0.2768(9) -0.4434(4) 0.7905(6) 0.135(6) Uani 1 1 d . . . . .
H64 H 0.2776 -0.4662 0.7729 0.162 Uiso 1 1 calc R U . . .
C7 C 0.5444(7) -0.2877(8) 0.9557(8) 0.185(12) Uani 1 1 d . . . . .
H7A H 0.5867 -0.3039 0.9568 0.222 Uiso 1 1 calc R U . C 1
H7B H 0.5384 -0.2835 0.9882 0.222 Uiso 1 1 calc R U . C 1
C3 C 0.5848(8) -0.4069(5) 0.8809(7) 0.150(7) Uani 1 1 d . . . . .
H3A H 0.5820 -0.4322 0.8652 0.180 Uiso 1 1 calc R U . . .
H3B H 0.6069 -0.4100 0.9144 0.180 Uiso 1 1 calc R U . . .
C173 C 0.9569(8) -0.3422(5) 0.5352(6) 0.131(6) Uani 1 1 d . . . . .
H73D H 0.9412 -0.3497 0.5020 0.157 Uiso 1 1 calc R U . . .
H73E H 1.0032 -0.3293 0.5387 0.157 Uiso 1 1 calc R U . . .
C72 C 0.3277(9) 0.3274(6) 0.9394(6) 0.185(9) Uani 1 1 d . . . . .
H72A H 0.2877 0.3392 0.9499 0.278 Uiso 1 1 calc R U . . .
H72B H 0.3260 0.2995 0.9431 0.278 Uiso 1 1 calc R U . . .
H72C H 0.3718 0.3373 0.9582 0.278 Uiso 1 1 calc R U . . .
C178 C 0.7867(10) -0.3761(5) 0.4590(6) 0.157(7) Uani 1 1 d . . . . .
H17C H 0.7662 -0.3992 0.4425 0.235 Uiso 1 1 calc R U . . .
H17D H 0.8205 -0.3647 0.4422 0.235 Uiso 1 1 calc R U . . .
H17E H 0.8110 -0.3829 0.4908 0.235 Uiso 1 1 calc R U . . .
C129 C 0.6076(11) 0.4816(4) 0.6520(6) 0.160(6) Uani 1 1 d . U . . .
H12A H 0.6556 0.4923 0.6623 0.192 Uiso 1 1 calc R U . . .
H12B H 0.5754 0.4940 0.6699 0.192 Uiso 1 1 calc R U . . .
C160 C 1.0451(14) -0.0067(5) 0.7330(7) 0.210(11) Uani 1 1 d . . . . .
H16C H 1.0615 0.0189 0.7441 0.316 Uiso 0.5 1 calc R U P . .
H16D H 1.0276 -0.0202 0.7578 0.316 Uiso 0.5 1 calc R U P . .
H16E H 1.0842 -0.0212 0.7248 0.316 Uiso 0.5 1 calc R U P . .
H16F H 1.0540 -0.0339 0.7404 0.316 Uiso 0.5 1 calc R U P . .
H16G H 1.0879 0.0052 0.7267 0.316 Uiso 0.5 1 calc R U P . .
H16H H 1.0314 0.0062 0.7597 0.316 Uiso 0.5 1 calc R U P . .
C23 C -0.1726(10) -0.3207(7) 0.9791(7) 0.190(7) Uani 1 1 d D U . . .
H23A H -0.2071 -0.3064 0.9933 0.228 Uiso 1 1 calc R U . . .
H23B H -0.1401 -0.3348 1.0039 0.228 Uiso 1 1 calc R U . . .
C174 C 0.9640(11) -0.3759(5) 0.5644(7) 0.188(9) Uani 1 1 d . . . . .
H74F H 0.9820 -0.3685 0.5971 0.282 Uiso 1 1 calc R U . . .
H74D H 0.9969 -0.3938 0.5544 0.282 Uiso 1 1 calc R U . . .
H74E H 0.9178 -0.3882 0.5616 0.282 Uiso 1 1 calc R U . . .
C143 C 1.0363(10) 0.1787(6) 0.7068(7) 0.173(6) Uani 1 1 d . U . . .
H14A H 1.0294 0.1810 0.6723 0.207 Uiso 1 1 calc R U . . .
H14B H 0.9998 0.1616 0.7148 0.207 Uiso 1 1 calc R U . . .
C144 C 1.1182(11) 0.1636(6) 0.7309(7) 0.210(9) Uani 1 1 d . U . . .
H14C H 1.1260 0.1381 0.7188 0.314 Uiso 1 1 calc R U . . .
H14D H 1.1528 0.1816 0.7230 0.314 Uiso 1 1 calc R U . . .
H14E H 1.1235 0.1623 0.7650 0.314 Uiso 1 1 calc R U . . .
C164 C 1.0629(10) -0.0554(6) 0.5300(7) 0.193(9) Uani 1 1 d . . . . .
H16I H 1.1026 -0.0410 0.5225 0.289 Uiso 1 1 calc R U . . .
H16J H 1.0783 -0.0815 0.5396 0.289 Uiso 1 1 calc R U . . .
H16K H 1.0246 -0.0565 0.5024 0.289 Uiso 1 1 calc R U . . .
C27 C -0.2397(11) -0.1873(7) 0.9782(7) 0.198(7) Uani 1 1 d . U . . .
H27A H -0.2823 -0.1870 0.9528 0.238 Uiso 1 1 calc R U . . .
H27B H -0.2288 -0.1606 0.9887 0.238 Uiso 1 1 calc R U . . .
C06A C 0.6664(18) -0.0500(9) 0.5895(12) 0.136(7) Uani 0.5 1 d . U P B 1
H06A H 0.6546 -0.0772 0.5847 0.203 Uiso 0.5 1 calc R U P B 1
H06B H 0.6575 -0.0367 0.5592 0.203 Uiso 0.5 1 calc R U P B 1
H06C H 0.7163 -0.0474 0.6044 0.203 Uiso 0.5 1 calc R U P B 1
C4 C 0.6249(11) -0.3777(9) 0.8570(9) 0.263(14) Uani 1 1 d . . . . .
H4A H 0.6733 -0.3867 0.8587 0.394 Uiso 1 1 calc R U . . .
H4B H 0.6013 -0.3749 0.8241 0.394 Uiso 1 1 calc R U . . .
H4C H 0.6259 -0.3529 0.8729 0.394 Uiso 1 1 calc R U . . .
C109 C 0.4485(12) 0.0327(7) 0.6221(10) 0.248(10) Uani 1 1 d . U . . .
H10A H 0.4308 0.0105 0.6376 0.298 Uiso 1 1 calc R U . . .
H10B H 0.4573 0.0242 0.5915 0.298 Uiso 1 1 calc R U . . .
C41A C 0.2274(15) -0.0652(9) 0.7564(10) 0.157(7) Uani 0.5 1 d D U P D 1
H41A H 0.2653 -0.0832 0.7526 0.188 Uiso 0.5 1 calc R U P D 1
H41B H 0.2483 -0.0412 0.7711 0.188 Uiso 0.5 1 calc R U P D 1
C57 C -0.0875(12) -0.4513(7) 0.7094(10) 0.264(11) Uani 1 1 d D U . . .
H57A H -0.1075 -0.4704 0.7281 0.317 Uiso 1 1 calc R U . . .
H57B H -0.0694 -0.4641 0.6840 0.317 Uiso 1 1 calc R U . . .
Cl2B Cl 0.2358(4) 0.1062(2) 0.4958(2) 0.111(2) Uani 0.5 1 d . . P E 2
Cl1B Cl 0.1381(4) 0.0615(3) 0.5335(3) 0.147(3) Uani 0.5 1 d . . P E 2
Cl3B Cl 0.2494(8) 0.0248(4) 0.5044(6) 0.271(8) Uani 0.5 1 d . . P E 2
C1C C 0.199(3) 0.0621(13) 0.488(2) 0.271(8) Uani 0.5 1 d . . P E 2
H20B H 0.1704 0.0588 0.4559 0.325 Uiso 0.5 1 calc R U P E 2
C28 C -0.2538(13) -0.2134(8) 1.0218(8) 0.259(11) Uani 1 1 d . U . . .
H28A H -0.2935 -0.2028 1.0338 0.388 Uiso 1 1 calc R U . . .
H28B H -0.2648 -0.2398 1.0111 0.388 Uiso 1 1 calc R U . . .
H28C H -0.2115 -0.2134 1.0469 0.388 Uiso 1 1 calc R U . . .
O45 O 0.3357(7) -0.0640(6) 0.5125(6) 0.259(6) Uani 1 1 d . U . . .
C110 C 0.3912(11) 0.0669(7) 0.6149(10) 0.248(12) Uani 1 1 d . U . . .
H11A H 0.3963 0.0817 0.6438 0.372 Uiso 1 1 calc R U . F 2
H11B H 0.3437 0.0560 0.6069 0.372 Uiso 1 1 calc R U . F 2
H11C H 0.3989 0.0836 0.5894 0.372 Uiso 1 1 calc R U . F 2
C76A C 0.3078(17) 0.1828(9) 0.8361(11) 0.235(14) Uani 0.8 1 d . U P G 2
H76A H 0.2745 0.1674 0.8496 0.352 Uiso 0.8 1 calc R U P G 2
H76B H 0.2947 0.1816 0.8018 0.352 Uiso 0.8 1 calc R U P G 2
H76C H 0.3555 0.1725 0.8465 0.352 Uiso 0.8 1 calc R U P G 2
C42A C 0.175(2) -0.0577(10) 0.7091(12) 0.164(10) Uani 0.5 1 d D U P D 1
H42A H 0.1995 -0.0458 0.6868 0.246 Uiso 0.5 1 calc R U P D 1
H42B H 0.1539 -0.0821 0.6964 0.246 Uiso 0.5 1 calc R U P D 1
H42C H 0.1370 -0.0405 0.7146 0.246 Uiso 0.5 1 calc R U P D 1
C194 C 0.2450(13) -0.0528(10) 0.4459(11) 0.346(11) Uani 1 1 d . U . . .
H19A H 0.2303 -0.0493 0.4120 0.518 Uiso 1 1 calc R U . . .
H19B H 0.2206 -0.0750 0.4557 0.518 Uiso 1 1 calc R U . . .
H19C H 0.2331 -0.0298 0.4620 0.518 Uiso 1 1 calc R U . . .
C58 C -0.1400(14) -0.4180(7) 0.6911(11) 0.286(13) Uani 1 1 d D U . . .
H58A H -0.1816 -0.4285 0.6700 0.430 Uiso 1 1 calc R U . . .
H58B H -0.1545 -0.4055 0.7177 0.430 Uiso 1 1 calc R U . . .
H58C H -0.1169 -0.3993 0.6742 0.430 Uiso 1 1 calc R U . . .
C130 C 0.5804(17) 0.4864(7) 0.5977(11) 0.304(15) Uani 1 1 d . U . . .
H13F H 0.5782 0.5137 0.5896 0.456 Uiso 1 1 calc R U . . .
H13G H 0.6128 0.4733 0.5810 0.456 Uiso 1 1 calc R U . . .
H13H H 0.5333 0.4751 0.5885 0.456 Uiso 1 1 calc R U . . .
C193 C 0.3207(11) -0.0591(9) 0.4580(9) 0.290(8) Uani 1 1 d . U . . .
H19D H 0.3467 -0.0368 0.4488 0.347 Uiso 1 1 calc R U . . .
H19E H 0.3341 -0.0824 0.4425 0.347 Uiso 1 1 calc R U . . .
Cl4 Cl 0.8143(12) 0.0776(4) 0.8788(5) 0.392(10) Uani 0.7 1 d D . P . .
Cl6 Cl 0.8579(12) 0.0681(6) 0.9773(6) 0.440(13) Uani 0.7 1 d D . P . .
Cl5A Cl 0.6947(17) 0.0406(10) 0.9294(9) 0.40(3) Uani 0.3 1 d D . P H 1
Cl5B Cl 0.9379(8) 0.1366(7) 0.9489(7) 0.288(11) Uani 0.4 1 d D . P I 2
C8A C 0.5543(18) -0.2509(10) 0.9340(17) 0.171(19) Uani 0.5 1 d . . P J 1
H8A1 H 0.5959 -0.2381 0.9523 0.256 Uiso 0.5 1 calc R U P J 1
H8A2 H 0.5608 -0.2552 0.9020 0.256 Uiso 0.5 1 calc R U P J 1
H8A3 H 0.5126 -0.2348 0.9333 0.256 Uiso 0.5 1 calc R U P J 1
C24 C -0.2080(16) -0.3466(9) 0.9422(10) 0.318(14) Uani 1 1 d D U . . .
H24A H -0.2359 -0.3654 0.9557 0.477 Uiso 1 1 calc R U . . .
H24B H -0.2392 -0.3318 0.9179 0.477 Uiso 1 1 calc R U . . .
H24C H -0.1727 -0.3600 0.9285 0.477 Uiso 1 1 calc R U . . .
Cl7 Cl 0.5398(9) -0.1420(8) 0.9247(6) 0.187(8) Uani 0.25 1 d D U P . .
C42B C 0.4028(14) -0.1136(8) 0.8391(12) 0.164(10) Uani 0.5 1 d D U P K 2
H42D H 0.4420 -0.0990 0.8311 0.246 Uiso 0.5 1 calc R U P K 2
H42E H 0.4038 -0.1110 0.8727 0.246 Uiso 0.5 1 calc R U P K 2
H42F H 0.4075 -0.1407 0.8315 0.246 Uiso 0.5 1 calc R U P K 2
C41B C 0.3292(11) -0.0972(9) 0.8097(13) 0.157(7) Uani 0.5 1 d D U P K 2
H41C H 0.3249 -0.0697 0.8171 0.188 Uiso 0.5 1 calc R U P K 2
H41D H 0.3287 -0.0994 0.7758 0.188 Uiso 0.5 1 calc R U P K 2
C8B C 0.603(3) -0.293(2) 0.942(2) 0.45(7) Uani 0.5 1 d . . P J 2
H8B1 H 0.6406 -0.2787 0.9622 0.678 Uiso 0.5 1 calc R U P J 2
H8B2 H 0.6143 -0.3205 0.9436 0.678 Uiso 0.5 1 calc R U P J 2
H8B3 H 0.5978 -0.2841 0.9096 0.678 Uiso 0.5 1 calc R U P J 2
C2D C 0.780(2) 0.064(3) 0.9301(10) 0.40(3) Uani 0.3 1 d D . P H 1
H2D H 0.7620 0.0898 0.9350 0.479 Uiso 0.3 1 calc R U P H 1
Cl10 Cl 0.3513(16) 0.0848(11) 0.9089(14) 0.291(17) Uani 0.2 1 d D U P L 1
Cl9 Cl 0.6202(15) -0.1714(9) 0.8617(11) 0.267(12) Uani 0.25 1 d D U P . .
Cl8 Cl 0.5235(15) -0.1249(10) 0.8299(11) 0.303(14) Uani 0.25 1 d D U P . .
C25A C 0.773(2) 0.4392(12) 0.6487(14) 0.136(8) Uani 0.45 1 d . U P M 1
H25A H 0.8056 0.4291 0.6299 0.164 Uiso 0.45 1 calc R U P M 1
H25B H 0.7315 0.4508 0.6275 0.164 Uiso 0.45 1 calc R U P M 1
C26A C 0.808(2) 0.4678(13) 0.6842(15) 0.184(14) Uani 0.45 1 d . U P M 1
H26A H 0.8253 0.4894 0.6681 0.277 Uiso 0.45 1 calc R U P M 1
H26B H 0.7747 0.4771 0.7026 0.277 Uiso 0.45 1 calc R U P M 1
H26C H 0.8482 0.4555 0.7051 0.277 Uiso 0.45 1 calc R U P M 1
C97A C 0.2534(14) -0.0027(9) 0.6032(15) 0.157(8) Uani 0.5 1 d D U P N 1
H97A H 0.2236 -0.0042 0.6270 0.188 Uiso 0.5 1 calc R U P N 1
H97B H 0.2238 -0.0083 0.5720 0.188 Uiso 0.5 1 calc R U P N 1
O47A O 0.2370(13) -0.0768(19) 0.6015(14) 0.140(13) Uani 0.5 1 d D U P O 1
O48A O 0.3120(8) -0.0296(5) 0.6141(8) 0.130(6) Uani 0.5 1 d D U P N 1
C25B C 0.8095(16) 0.4190(10) 0.6623(12) 0.140(8) Uani 0.55 1 d . U P M 2
H25C H 0.8230 0.3986 0.6422 0.168 Uiso 0.55 1 calc R U P M 2
H25D H 0.7963 0.4420 0.6425 0.168 Uiso 0.55 1 calc R U P M 2
C26B C 0.8680(16) 0.4279(12) 0.6981(11) 0.178(12) Uani 0.55 1 d . U P M 2
H26D H 0.9074 0.4363 0.6841 0.267 Uiso 0.55 1 calc R U P M 2
H26E H 0.8553 0.4485 0.7177 0.267 Uiso 0.55 1 calc R U P M 2
H26F H 0.8820 0.4051 0.7174 0.267 Uiso 0.55 1 calc R U P M 2
C97B C 0.2355(17) -0.0237(10) 0.6442(16) 0.168(9) Uani 0.5 1 d D U P O 2
H97C H 0.2081 -0.0240 0.6116 0.202 Uiso 0.5 1 calc R U P O 2
H97D H 0.2512 0.0026 0.6540 0.202 Uiso 0.5 1 calc R U P O 2
O47B O 0.2467(13) -0.076(2) 0.5821(13) 0.141(13) Uani 0.5 1 d D U P O 2
O48B O 0.2911(11) -0.0522(7) 0.6537(8) 0.158(6) Uani 0.5 1 d D U P O 2
C06B C 0.5882(18) -0.0527(8) 0.6324(12) 0.136(7) Uani 0.5 1 d D U P B 2
H06D H 0.5853 -0.0801 0.6252 0.203 Uiso 0.5 1 calc R U P B 2
H06E H 0.5989 -0.0490 0.6664 0.203 Uiso 0.5 1 calc R U P B 2
H06F H 0.5430 -0.0405 0.6190 0.203 Uiso 0.5 1 calc R U P B 2
C05B C 0.639(3) -0.0367(15) 0.614(2) 0.132(6) Uani 0.5 1 d . U P B 2
H05C H 0.6295 -0.0398 0.5793 0.158 Uiso 0.5 1 calc R U P B 2
H05D H 0.6858 -0.0484 0.6270 0.158 Uiso 0.5 1 calc R U P B 2
C92 C 1.0906(13) 0.2445(7) 0.8644(10) 0.274(13) Uani 1 1 d D U . . .
H92A H 1.1321 0.2549 0.8856 0.411 Uiso 1 1 calc R U . . .
H92B H 1.1009 0.2411 0.8331 0.411 Uiso 1 1 calc R U . . .
H92C H 1.0510 0.2623 0.8626 0.411 Uiso 1 1 calc R U . . .
C91 C 1.0720(10) 0.2072(7) 0.8823(9) 0.263(10) Uani 1 1 d D U . . .
H91A H 1.0595 0.2096 0.9134 0.316 Uiso 1 1 calc R U . . .
H91B H 1.1100 0.1881 0.8836 0.316 Uiso 1 1 calc R U . . .
O21 O 1.0098(5) 0.1984(4) 0.8449(6) 0.230(6) Uani 1 1 d D U . . .
C37 C 0.1750(11) -0.0202(5) 0.8805(9) 0.204(8) Uani 1 1 d . U . . .
H37A H 0.1416 -0.0077 0.8973 0.245 Uiso 1 1 calc R U . . .
H37B H 0.1670 -0.0101 0.8481 0.245 Uiso 1 1 calc R U . . .
C38 C 0.2506(17) -0.0139(7) 0.9057(12) 0.336(17) Uani 1 1 d . U . . .
H38A H 0.2609 0.0136 0.9074 0.504 Uiso 1 1 calc R U . . .
H38B H 0.2572 -0.0244 0.9375 0.504 Uiso 1 1 calc R U . . .
H38C H 0.2824 -0.0269 0.8886 0.504 Uiso 1 1 calc R U . . .
C98A C 0.287(2) 0.0372(10) 0.6036(18) 0.226(16) Uani 0.5 1 d D U P N 1
H98A H 0.2505 0.0567 0.5964 0.338 Uiso 0.5 1 calc R U P N 1
H98B H 0.3167 0.0422 0.6346 0.338 Uiso 0.5 1 calc R U P N 1
H98C H 0.3169 0.0381 0.5800 0.338 Uiso 0.5 1 calc R U P N 1
C60 C 0.1466(14) -0.4695(8) 0.7353(11) 0.274(9) Uani 1 1 d D U . . .
C61 C 0.0738(14) -0.5351(5) 0.7431(12) 0.281(10) Uani 1 1 d D U . P 1
H61A H 0.1154 -0.5523 0.7498 0.337 Uiso 1 1 calc R U . P 1
H61B H 0.0510 -0.5374 0.7096 0.337 Uiso 1 1 calc R U . P 1
C62 C 0.0156(13) -0.5453(7) 0.7786(13) 0.285(17) Uani 1 1 d . . . . .
H62A H -0.0163 -0.5235 0.7787 0.428 Uiso 1 1 calc R U . P 1
H62B H 0.0417 -0.5501 0.8106 0.428 Uiso 1 1 calc R U . P 1
H62C H -0.0119 -0.5681 0.7668 0.428 Uiso 1 1 calc R U . P 1
O15 O 0.1758(9) -0.4869(4) 0.7139(7) 0.271(9) Uani 1 1 d . U . . .
O16 O 0.0948(9) -0.4928(4) 0.7563(7) 0.275(9) Uani 1 1 d D U . . .
C98B C 0.199(2) -0.0452(11) 0.680(2) 0.23(3) Uani 0.5 1 d . . P O 2
H98D H 0.1548 -0.0319 0.6821 0.350 Uiso 0.5 1 calc R U P O 2
H98E H 0.1880 -0.0716 0.6693 0.350 Uiso 0.5 1 calc R U P O 2
H98F H 0.2302 -0.0455 0.7109 0.350 Uiso 0.5 1 calc R U P O 2
C2C C 0.871(3) 0.0996(16) 0.9301(9) 0.40(3) Uani 0.4 1 d D . P I 2
H2C H 0.8320 0.1170 0.9351 0.479 Uiso 0.4 1 calc R U P I 2
C95 C 1.0874(12) 0.0692(9) 0.8363(11) 0.354(13) Uani 1 1 d D U . . .
H95A H 1.0924 0.0410 0.8341 0.425 Uiso 1 1 calc R U . Q 1
H95B H 1.1097 0.0816 0.8126 0.425 Uiso 1 1 calc R U . Q 1
C96B C 1.161(3) 0.0857(18) 0.828(2) 0.354(13) Uani 0.5 1 d . . P R 2
H96A H 1.1980 0.0667 0.8383 0.531 Uiso 0.5 1 calc R U P R 2
H96B H 1.1571 0.0913 0.7948 0.531 Uiso 0.5 1 calc R U P R 2
H96C H 1.1723 0.1093 0.8464 0.531 Uiso 0.5 1 calc R U P R 2
O22 O 1.0334(10) 0.1481(7) 0.8650(11) 0.433(15) Uani 1 1 d D U . . .
C94 C 0.9871(9) 0.0961(5) 0.7861(8) 0.299(11) Uani 1 1 d D U . . .
O23 O 1.0154(7) 0.0860(5) 0.7568(8) 0.280(9) Uani 1 1 d D U . . .
O24 O 1.0088(8) 0.0808(6) 0.8298(7) 0.323(10) Uani 1 1 d D U . . .
C90 C 0.9901(9) 0.1638(6) 0.8347(9) 0.250(8) Uani 1 1 d D U . . .
C96A C 1.120(3) 0.0834(18) 0.8853(17) 0.354(13) Uani 0.5 1 d D . P R 1
H96D H 1.1700 0.0772 0.8926 0.531 Uiso 0.5 1 calc R U P R 1
H96E H 1.1135 0.1112 0.8867 0.531 Uiso 0.5 1 calc R U P R 1
H96F H 1.0962 0.0709 0.9080 0.531 Uiso 0.5 1 calc R U P R 1
C3C C 0.541(3) -0.160(3) 0.872(2) 0.245(13) Uani 0.25 1 d D U P . .
H3C H 0.5075 -0.1820 0.8642 0.294 Uiso 0.25 1 calc R U P . .
Cl11 Cl 0.394(2) 0.1311(13) 0.8489(16) 0.36(2) Uani 0.2 1 d D U P L 1
Cl12 Cl 0.2691(17) 0.0988(11) 0.8268(14) 0.293(17) Uani 0.2 1 d D U P L 1
C4C C 0.352(2) 0.090(2) 0.8529(17) 0.30(2) Uani 0.2 1 d D U P L 1
H4C1 H 0.3735 0.0677 0.8392 0.358 Uiso 0.2 1 calc R U P L 1
C76B C 0.236(7) 0.215(3) 0.817(4) 0.235(14) Uani 0.2 1 d . . P G 1
H76D H 0.2043 0.2009 0.8327 0.352 Uiso 0.2 1 calc R U P G 1
H76E H 0.2145 0.2400 0.8062 0.352 Uiso 0.2 1 calc R U P G 1
H76F H 0.2450 0.2007 0.7901 0.352 Uiso 0.2 1 calc R U P G 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O17 C70 1.214(12) . ?
O19 C74 1.206(11) . ?
O18 C70 1.352(12) . ?
O18 C71 1.451(12) . ?
O31 C128 1.215(13) . ?
O38 C158 1.323(13) . ?
O38 C159 1.448(13) . ?
O20 C74 1.356(11) . ?
O20 C75 1.430(15) . ?
O41 C172 1.212(13) . ?
O42 C172 1.350(13) . ?
O42 C173 1.466(14) . ?
O29 C124 1.158(13) . ?
O40 C162 1.395(13) . ?
O40 C163 1.498(14) . ?
O39 C162 1.113(14) . ?
O4 C6 1.308(14) . ?
O4 C7 1.448(17) . ?
O44 C176 1.312(17) . ?
O44 C177 1.419(16) . ?
O1 C2 1.204(14) . ?
O34 C139 1.292(18) . ?
O34 C138 1.451(14) . ?
O2 C2 1.288(15) . ?
O2 C3 1.414(16) . ?
C79 C77 1.414(12) . ?
C79 C134 1.441(12) . ?
C79 C81 1.448(12) . ?
O6 C22 1.337(18) . ?
O6 C23 1.443(19) . ?
C77 C78 1.416(12) . ?
C77 C73 1.436(12) . ?
O43 C176 1.213(16) . ?
C132 C131 1.395(12) . ?
C132 C121 1.453(13) . ?
C132 C134 1.468(12) . ?
O32 C128 1.345(14) . ?
O32 C129 1.464(16) . ?
O3 C6 1.195(13) . ?
C73 C69 1.356(12) . ?
C73 C74 1.475(14) . ?
C81 C82 1.383(12) . ?
C81 H81 0.9500 . ?
C69 C136 1.458(13) . ?
C69 C70 1.535(14) . ?
C136 C134 1.378(12) . ?
C136 C135 1.418(13) . ?
C121 C122 1.422(13) . ?
C121 C119 1.424(13) . ?
O9 C36 1.176(14) . ?
C119 C117 1.365(13) . ?
C119 H119 0.9500 . ?
C185 C187 1.351(14) . ?
C185 C186 1.422(14) . ?
C185 C184 1.491(14) . ?
O30 C124 1.365(13) . ?
O30 C25B 1.47(3) . ?
O30 C25A 1.61(4) . ?
O12 C40 1.256(14) . ?
O12 C41B 1.573(19) . ?
C48 C46 1.354(13) . ?
C48 C47 1.371(12) . ?
C48 C49 1.493(13) . ?
C168 C166 1.436(13) . ?
C168 C170 1.438(13) . ?
C168 C180 1.441(13) . ?
O11 C40 1.242(15) . ?
O11 C41A 1.56(2) . ?
C47 C45 1.392(13) . ?
C47 H47 0.9500 . ?
C49 C51 1.382(13) . ?
C49 C50 1.386(13) . ?
C14 C12 1.383(13) . ?
C14 C13 1.400(13) . ?
C14 C15 1.493(13) . ?
O8 C26 1.273(16) . ?
O8 C27 1.452(18) . ?
O5 C22 1.197(16) . ?
C166 C165 1.407(12) . ?
C166 C155 1.436(13) . ?
C80 C78 1.369(12) . ?
C80 C82 1.387(13) . ?
C80 H80 0.9500 . ?
C151 C153 1.379(13) . ?
C151 C152 1.410(14) . ?
C151 C150 1.471(13) . ?
C33 C34 1.409(14) . ?
C33 C45 1.440(13) . ?
C33 C31 1.464(14) . ?
O25 C104 1.197(16) . ?
O33 C139 1.202(16) . ?
C83 C85 1.378(13) . ?
C83 C84 1.386(13) . ?
C83 C82 1.514(13) . ?
C122 C120 1.381(14) . ?
C122 C123 1.447(14) . ?
C78 H78 0.9500 . ?
C182 C184 1.342(12) . ?
C182 C180 1.386(12) . ?
C182 H182 0.9500 . ?
C156 C155 1.411(13) . ?
C156 C154 1.421(14) 2_646 ?
C156 C157 1.431(13) . ?
C184 C183 1.412(13) . ?
C170 C171 1.395(13) . ?
C170 C169 1.436(14) . ?
C45 C43 1.421(13) . ?
C12 C10 1.368(13) . ?
C12 H12 0.9500 . ?
C179 C180 1.417(13) . ?
C179 C181 1.431(13) . ?
C179 C175 1.447(14) . ?
C155 C153 1.447(13) 2_646 ?
C123 C127 1.350(14) . ?
C123 C124 1.529(16) . ?
C153 C155 1.447(13) 2_656 ?
C153 H153 0.9500 . ?
C31 C29 1.405(14) . ?
C31 C18 1.428(14) . ?
C133 C135 1.338(12) . ?
C133 C131 1.431(13) . ?
C133 H133 0.9500 . ?
O26 C104 1.292(18) . ?
O26 C05A 1.37(6) . ?
O26 C05B 1.54(5) . ?
C43 C44 1.416(14) . ?
C43 C39 1.456(14) . ?
C117 C118 1.417(15) . ?
C117 C116 1.448(14) . ?
C127 C131 1.450(14) . ?
C127 C128 1.511(16) . ?
C16 C15 1.391(13) . ?
C16 C18 1.418(13) . ?
C16 H16 0.9500 . ?
C165 C167 1.410(13) . ?
C165 C161 1.449(13) . ?
C135 H135 0.9500 . ?
C157 C161 1.387(14) . ?
C157 C158 1.506(16) . ?
C5 C1 1.362(13) . ?
C5 C9 1.438(13) . ?
C5 C6 1.494(16) . ?
C18 C20 1.397(14) . ?
C171 C175 1.382(13) . ?
C171 C172 1.472(15) . ?
C169 C167 1.312(13) . ?
C169 H169 0.9500 . ?
O37 C158 1.197(12) . ?
C9 C10 1.391(13) . ?
C9 C11 1.401(13) . ?
C161 C162 1.546(16) . ?
C51 C53 1.377(14) . ?
C51 H51 0.9500 . ?
C167 H167 0.9500 . ?
C152 C154 1.363(14) . ?
C152 H152 0.9500 . ?
C150 C149 1.368(13) . ?
C150 C148 1.392(13) 2_656 ?
C11 C13 1.391(13) . ?
C11 C67 1.463(14) . ?
C183 C181 1.372(13) . ?
C183 H183 0.9500 . ?
C44 C46 1.382(13) . ?
C44 H44 0.9500 . ?
C148 C150 1.392(13) 2_646 ?
C148 C146 1.436(13) . ?
C148 H148 0.9500 . ?
C116 C114 1.369(14) . ?
C116 C115 1.419(14) . ?
C10 H10 0.9500 . ?
C15 C17 1.393(14) . ?
C50 C52 1.402(14) . ?
C50 H50 0.9500 . ?
C13 H13 0.9500 . ?
C46 H46 0.9500 . ?
C175 C176 1.513(17) . ?
C181 H181 0.9500 . ?
C115 C113 1.371(14) . ?
C115 H115 0.9500 . ?
C187 C189 1.448(15) . ?
C187 H187 0.9500 . ?
C34 C35 1.407(15) . ?
C34 C32 1.438(16) . ?
C19 C17 1.384(14) . ?
C19 C20 1.414(15) . ?
C19 H19 0.9500 . ?
C52 C54 1.429(15) . ?
C52 C65 1.470(14) . ?
C39 C35 1.351(15) . ?
C39 C40 1.537(17) . ?
C154 C156 1.421(14) 2_656 ?
C154 H154 0.9500 . ?
C146 C145 1.399(14) 2_646 ?
C146 C202 1.451(14) . ?
O10 C36 1.319(15) . ?
O10 C37 1.464(18) . ?
C189 C190 1.388(15) . ?
C189 C200 1.462(16) . ?
C120 C118 1.407(15) . ?
C120 H120 0.9500 . ?
C29 C25 1.454(17) . ?
C29 C30 1.455(17) . ?
C1 C68 1.457(15) . ?
C1 C2 1.513(16) . ?
O35 C142 1.077(16) . ?
C67 C68 1.374(13) . ?
C67 C65 1.413(14) . ?
C204 C140 1.376(15) 2_646 ?
C204 C202 1.411(14) . ?
C204 C203 1.445(15) . ?
C200 C199 1.428(15) . ?
C200 C202 1.451(15) . ?
C35 C36 1.502(18) . ?
C54 C53 1.405(15) . ?
C54 C55 1.410(16) . ?
C114 C112 1.417(15) . ?
C114 H114 0.9500 . ?
C199 C201 1.384(16) . ?
C199 C195 1.401(16) . ?
C84 C86 1.418(14) . ?
C84 H84 0.9500 . ?
C190 C188 1.400(15) . ?
C190 C191 1.438(16) . ?
C17 H17 0.9500 . ?
C20 C21 1.440(15) . ?
C118 H118 0.9500 . ?
C85 C87 1.363(13) . ?
C85 H85 0.9500 . ?
C53 H53 0.9500 . ?
C186 C188 1.350(14) . ?
C186 H186 0.9500 . ?
O7 C26 1.250(17) . ?
C68 C66 1.402(15) . ?
C149 C147 1.390(14) . ?
C149 H149 0.9500 . ?
C21 C25 1.338(16) . ?
C21 C22 1.490(19) . ?
C113 C111 1.365(15) . ?
C113 H113 0.9500 . ?
C65 C63 1.392(15) . ?
C188 H188 0.9500 . ?
C111 C112 1.418(16) . ?
C111 C107 1.450(17) . ?
C86 C88 1.383(15) . ?
C86 C98 1.455(15) . ?
O36 C142 1.381(18) . ?
O36 C143 1.489(18) . ?
C195 C191 1.352(17) . ?
C195 C196 1.460(18) . ?
O28 C108 1.15(3) . ?
O28 C109 1.48(2) . ?
C25 C26 1.478(18) . ?
C87 C88 1.432(15) . ?
C87 H87 0.9500 . ?
C100 C98 1.414(15) . ?
C100 C102 1.464(16) . ?
C100 C112 1.487(16) . ?
C191 C192 1.66(2) . ?
C88 C89 1.447(17) . ?
O14 C56 1.30(3) . ?
O14 C57 1.548(17) . ?
C56 O13 1.20(2) . ?
C56 C55 1.51(2) . ?
C32 C30 1.362(17) . ?
C32 H32 0.9500 . ?
C140 C141 1.365(15) . ?
C140 C204 1.376(15) 2_656 ?
C140 C139 1.518(19) . ?
C102 C103 1.410(16) . ?
C102 C101 1.437(16) . ?
O27 C108 1.43(3) . ?
C203 C201 1.376(16) . ?
C203 H203 0.9500 . ?
C30 H30 0.9500 . ?
C201 H201 0.9500 . ?
C145 C146 1.399(14) 2_656 ?
C145 C147 1.413(14) . ?
C145 C141 1.440(15) . ?
C71 C72 1.420(17) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C141 C142 1.545(16) . ?
C98 C97 1.451(16) . ?
C192 O46 1.15(2) . ?
C192 O45 1.22(2) . ?
C55 C59 1.390(18) . ?
C147 H147 0.9500 . ?
C159 C160 1.47(2) . ?
C159 H15A 0.9900 . ?
C159 H15B 0.9900 . ?
C137 C138 1.466(17) . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C104 C103 1.468(19) . ?
C97 C99 1.393(17) . ?
C97 C93 1.397(18) . ?
C101 C99 1.369(17) . ?
C101 H101 0.9500 . ?
C103 C107 1.349(17) . ?
C75 C76A 1.46(3) . ?
C75 C76B 1.53(12) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C66 C64 1.335(16) . ?
C66 H66 0.9500 . ?
C107 C108 1.45(3) . ?
C196 O47A 1.16(2) . ?
C196 O47B 1.17(2) . ?
C196 O48B 1.413(18) . ?
C196 O48A 1.433(16) . ?
C99 H99 0.9500 . ?
C59 C60 1.38(3) . ?
C59 C63 1.424(18) . ?
C138 H13D 0.9900 . ?
C138 H13E 0.9900 . ?
C93 C89 1.339(18) . ?
C93 C94 1.458(15) . ?
C63 C64 1.409(17) . ?
C163 C164 1.46(2) . ?
C163 H16A 0.9900 . ?
C163 H16B 0.9900 . ?
C05A C06A 1.55(5) . ?
C05A H05A 0.9900 . ?
C05A H05B 0.9900 . ?
C89 C90 1.39(2) . ?
C177 C178 1.444(19) . ?
C177 H17A 0.9900 . ?
C177 H17B 0.9900 . ?
C64 H64 0.9500 . ?
C7 C8B 1.29(8) . ?
C7 C8A 1.46(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3 C4 1.53(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C173 C174 1.44(2) . ?
C173 H73D 0.9900 . ?
C173 H73E 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C178 H17C 0.9800 . ?
C178 H17D 0.9800 . ?
C178 H17E 0.9800 . ?
C129 C130 1.58(3) . ?
C129 H12A 0.9900 . ?
C129 H12B 0.9900 . ?
C160 H16C 0.9800 . ?
C160 H16D 0.9800 . ?
C160 H16E 0.9800 . ?
C160 H16F 0.9800 . ?
C160 H16G 0.9800 . ?
C160 H16H 0.9800 . ?
C23 C24 1.463(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C174 H74F 0.9800 . ?
C174 H74D 0.9800 . ?
C174 H74E 0.9800 . ?
C143 C144 1.69(2) . ?
C143 H14A 0.9900 . ?
C143 H14B 0.9900 . ?
C144 H14C 0.9800 . ?
C144 H14D 0.9800 . ?
C144 H14E 0.9800 . ?
C164 H16I 0.9800 . ?
C164 H16J 0.9800 . ?
C164 H16K 0.9800 . ?
C27 C28 1.63(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C06A H06A 0.9800 . ?
C06A H06B 0.9800 . ?
C06A H06C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C109 C110 1.61(3) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C41A C42A 1.56(2) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C57 C58 1.56(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
Cl2B C1C 1.70(6) . ?
Cl1B C1C 1.93(4) . ?
Cl3B C1C 1.64(4) . ?
C1C H20B 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O45 C193 1.57(3) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C194 C193 1.45(3) . ?
C194 H19A 0.9800 . ?
C194 H19B 0.9800 . ?
C194 H19C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C130 H13F 0.9800 . ?
C130 H13G 0.9800 . ?
C130 H13H 0.9800 . ?
C193 H19D 0.9900 . ?
C193 H19E 0.9900 . ?
Cl4 C2D 1.828(18) . ?
Cl4 C2C 1.831(16) . ?
Cl6 C2C 1.816(15) . ?
Cl6 C2D 1.834(19) . ?
Cl5A C2D 1.829(18) . ?
Cl5B C2C 1.839(16) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cl7 C3C 1.67(3) . ?
C42B C41B 1.61(2) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C2D H2D 1.0000 . ?
Cl10 C4C 1.65(3) . ?
Cl9 C3C 1.67(3) . ?
Cl8 C3C 1.72(11) . ?
C25A C26A 1.50(5) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C97A O48A 1.458(18) . ?
C97A C98A 1.54(2) . ?
C97A H97A 0.9900 . ?
C97A H97B 0.9900 . ?
C25B C26B 1.41(4) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C97B O48B 1.454(19) . ?
C97B C98B 1.57(6) . ?
C97B H97C 0.9900 . ?
C97B H97D 0.9900 . ?
C06B C05B 1.35(6) . ?
C06B H06D 0.9800 . ?
C06B H06E 0.9800 . ?
C06B H06F 0.9800 . ?
C05B H05C 0.9900 . ?
C05B H05D 0.9900 . ?
C92 C91 1.472(18) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C91 O21 1.484(15) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
O21 C90 1.282(16) . ?
C37 C38 1.52(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C98A H98A 0.9800 . ?
C98A H98B 0.9800 . ?
C98A H98C 0.9800 . ?
C60 O15 1.10(3) . ?
C60 O16 1.515(19) . ?
C61 O16 1.557(16) . ?
C61 C62 1.72(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C98B H98D 0.9800 . ?
C98B H98E 0.9800 . ?
C98B H98F 0.9800 . ?
C2C H2C 1.0000 . ?
C95 C96A 1.52(3) . ?
C95 O24 1.55(2) . ?
C95 C96B 1.60(8) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96B H96A 0.9800 . ?
C96B H96B 0.9800 . ?
C96B H96C 0.9800 . ?
O22 C90 1.220(18) . ?
C94 O23 1.160(16) . ?
C94 O24 1.367(17) . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
C3C H3C 1.0000 . ?
Cl11 C4C 1.66(3) . ?
Cl12 C4C 1.67(2) . ?
C4C H4C1 1.0000 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 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
C70 O18 C71 115.5(9) . . ?
C158 O38 C159 116.6(10) . . ?
C74 O20 C75 115.8(10) . . ?
C172 O42 C173 118.9(11) . . ?
C162 O40 C163 115.7(11) . . ?
C6 O4 C7 122.6(15) . . ?
C176 O44 C177 120.0(13) . . ?
C139 O34 C138 117.9(12) . . ?
C2 O2 C3 118.5(13) . . ?
C77 C79 C134 121.3(8) . . ?
C77 C79 C81 115.6(9) . . ?
C134 C79 C81 122.9(9) . . ?
C22 O6 C23 110.9(13) . . ?
C79 C77 C78 119.9(9) . . ?
C79 C77 C73 117.4(9) . . ?
C78 C77 C73 122.6(9) . . ?
C131 C132 C121 117.7(9) . . ?
C131 C132 C134 117.1(9) . . ?
C121 C132 C134 125.0(9) . . ?
C128 O32 C129 114.1(11) . . ?
C69 C73 C77 120.8(9) . . ?
C69 C73 C74 121.5(9) . . ?
C77 C73 C74 117.7(9) . . ?
C82 C81 C79 122.7(9) . . ?
C82 C81 H81 118.7 . . ?
C79 C81 H81 118.7 . . ?
C73 C69 C136 120.8(9) . . ?
C73 C69 C70 120.8(10) . . ?
C136 C69 C70 118.3(10) . . ?
C134 C136 C135 118.8(9) . . ?
C134 C136 C69 119.5(9) . . ?
C135 C136 C69 121.7(9) . . ?
C136 C134 C79 117.7(9) . . ?
C136 C134 C132 119.1(9) . . ?
C79 C134 C132 123.1(9) . . ?
C122 C121 C119 116.5(10) . . ?
C122 C121 C132 120.6(10) . . ?
C119 C121 C132 122.8(9) . . ?
C117 C119 C121 124.6(10) . . ?
C117 C119 H119 117.7 . . ?
C121 C119 H119 117.7 . . ?
C187 C185 C186 117.7(10) . . ?
C187 C185 C184 120.3(11) . . ?
C186 C185 C184 121.8(11) . . ?
C124 O30 C25B 115.8(16) . . ?
C124 O30 C25A 105.8(16) . . ?
C40 O12 C41B 126.3(14) . . ?
C46 C48 C47 119.5(10) . . ?
C46 C48 C49 120.5(10) . . ?
C47 C48 C49 119.8(9) . . ?
C166 C168 C170 118.8(8) . . ?
C166 C168 C180 123.7(9) . . ?
C170 C168 C180 117.4(10) . . ?
C40 O11 C41A 113.2(15) . . ?
C48 C47 C45 122.8(9) . . ?
C48 C47 H47 118.6 . . ?
C45 C47 H47 118.6 . . ?
C51 C49 C50 117.5(10) . . ?
C51 C49 C48 122.2(9) . . ?
C50 C49 C48 120.3(9) . . ?
C12 C14 C13 116.9(9) . . ?
C12 C14 C15 122.1(10) . . ?
C13 C14 C15 121.0(9) . . ?
C26 O8 C27 119.8(15) . . ?
C165 C166 C155 117.3(10) . . ?
C165 C166 C168 118.0(9) . . ?
C155 C166 C168 124.6(9) . . ?
C78 C80 C82 120.5(9) . . ?
C78 C80 H80 119.7 . . ?
C82 C80 H80 119.7 . . ?
C153 C151 C152 117.9(9) . . ?
C153 C151 C150 118.0(11) . . ?
C152 C151 C150 123.9(11) . . ?
C34 C33 C45 118.7(11) . . ?
C34 C33 C31 117.4(11) . . ?
C45 C33 C31 123.9(11) . . ?
C85 C83 C84 118.4(9) . . ?
C85 C83 C82 123.6(9) . . ?
C84 C83 C82 117.8(9) . . ?
C120 C122 C121 118.8(11) . . ?
C120 C122 C123 123.7(11) . . ?
C121 C122 C123 117.5(10) . . ?
C80 C78 C77 121.6(9) . . ?
C80 C78 H78 119.2 . . ?
C77 C78 H78 119.2 . . ?
C184 C182 C180 124.9(10) . . ?
C184 C182 H182 117.5 . . ?
C180 C182 H182 117.5 . . ?
C155 C156 C154 121.3(10) . 2_646 ?
C155 C156 C157 118.6(10) . . ?
C154 C156 C157 119.9(11) 2_646 . ?
C182 C184 C183 119.7(9) . . ?
C182 C184 C185 121.0(10) . . ?
C183 C184 C185 119.3(9) . . ?
C81 C82 C80 119.0(9) . . ?
C81 C82 C83 119.6(10) . . ?
C80 C82 C83 121.4(10) . . ?
C171 C170 C169 123.1(10) . . ?
C171 C170 C168 120.5(10) . . ?
C169 C170 C168 116.4(10) . . ?
C47 C45 C43 117.3(10) . . ?
C47 C45 C33 124.0(10) . . ?
C43 C45 C33 118.5(11) . . ?
C10 C12 C14 121.6(10) . . ?
C10 C12 H12 119.2 . . ?
C14 C12 H12 119.2 . . ?
C180 C179 C181 118.3(10) . . ?
C180 C179 C175 119.4(9) . . ?
C181 C179 C175 122.0(11) . . ?
C156 C155 C166 121.3(9) . . ?
C156 C155 C153 116.1(9) . 2_646 ?
C166 C155 C153 122.5(10) . 2_646 ?
C127 C123 C122 121.3(10) . . ?
C127 C123 C124 123.5(12) . . ?
C122 C123 C124 114.9(11) . . ?
C151 C153 C155 122.5(10) . 2_656 ?
C151 C153 H153 118.8 . . ?
C155 C153 H153 118.8 2_656 . ?
O17 C70 O18 125.0(10) . . ?
O17 C70 C69 127.6(11) . . ?
O18 C70 C69 107.4(10) . . ?
C29 C31 C18 117.2(11) . . ?
C29 C31 C33 119.6(11) . . ?
C18 C31 C33 123.2(10) . . ?
C135 C133 C131 120.3(10) . . ?
C135 C133 H133 119.8 . . ?
C131 C133 H133 119.8 . . ?
C104 O26 C05A 113(3) . . ?
C104 O26 C05B 117(2) . . ?
C44 C43 C45 118.1(11) . . ?
C44 C43 C39 123.4(12) . . ?
C45 C43 C39 118.4(11) . . ?
C119 C117 C118 117.4(11) . . ?
C119 C117 C116 121.9(11) . . ?
C118 C117 C116 120.6(11) . . ?
C123 C127 C131 120.8(11) . . ?
C123 C127 C128 120.6(11) . . ?
C131 C127 C128 118.4(11) . . ?
C15 C16 C18 121.6(10) . . ?
C15 C16 H16 119.2 . . ?
C18 C16 H16 119.2 . . ?
C166 C165 C167 120.5(10) . . ?
C166 C165 C161 119.1(10) . . ?
C167 C165 C161 120.4(10) . . ?
C132 C131 C133 119.4(10) . . ?
C132 C131 C127 119.7(10) . . ?
C133 C131 C127 120.7(11) . . ?
C133 C135 C136 121.8(9) . . ?
C133 C135 H135 119.1 . . ?
C136 C135 H135 119.1 . . ?
C161 C157 C156 119.7(11) . . ?
C161 C157 C158 120.6(10) . . ?
C156 C157 C158 119.5(11) . . ?
C182 C180 C179 116.3(9) . . ?
C182 C180 C168 124.7(10) . . ?
C179 C180 C168 119.0(9) . . ?
C1 C5 C9 119.5(10) . . ?
C1 C5 C6 119.8(10) . . ?
C9 C5 C6 120.3(10) . . ?
C20 C18 C16 117.6(11) . . ?
C20 C18 C31 120.2(10) . . ?
C16 C18 C31 122.0(11) . . ?
C175 C171 C170 120.8(10) . . ?
C175 C171 C172 117.5(11) . . ?
C170 C171 C172 121.7(10) . . ?
O19 C74 O20 123.5(10) . . ?
O19 C74 C73 126.1(9) . . ?
O20 C74 C73 110.3(10) . . ?
C167 C169 C170 123.8(10) . . ?
C167 C169 H169 118.1 . . ?
C170 C169 H169 118.1 . . ?
C10 C9 C11 120.7(9) . . ?
C10 C9 C5 120.3(10) . . ?
C11 C9 C5 118.8(10) . . ?
C157 C161 C165 120.9(10) . . ?
C157 C161 C162 121.9(10) . . ?
C165 C161 C162 117.0(10) . . ?
C53 C51 C49 121.6(10) . . ?
C53 C51 H51 119.2 . . ?
C49 C51 H51 119.2 . . ?
C169 C167 C165 119.9(10) . . ?
C169 C167 H167 120.0 . . ?
C165 C167 H167 120.0 . . ?
C154 C152 C151 122.5(10) . . ?
C154 C152 H152 118.7 . . ?
C151 C152 H152 118.7 . . ?
C149 C150 C148 118.2(10) . 2_656 ?
C149 C150 C151 123.2(9) . . ?
C148 C150 C151 118.6(10) 2_656 . ?
C13 C11 C9 116.4(10) . . ?
C13 C11 C67 123.2(10) . . ?
C9 C11 C67 120.4(10) . . ?
C181 C183 C184 117.6(9) . . ?
C181 C183 H183 121.2 . . ?
C184 C183 H183 121.2 . . ?
C46 C44 C43 120.7(10) . . ?
C46 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C150 C148 C146 122.0(10) 2_646 . ?
C150 C148 H148 119.0 2_646 . ?
C146 C148 H148 119.0 . . ?
C114 C116 C115 116.9(11) . . ?
C114 C116 C117 123.2(10) . . ?
C115 C116 C117 119.5(11) . . ?
C12 C10 C9 120.2(9) . . ?
C12 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C16 C15 C17 118.5(9) . . ?
C16 C15 C14 118.9(10) . . ?
C17 C15 C14 122.5(11) . . ?
C49 C50 C52 123.6(10) . . ?
C49 C50 H50 118.2 . . ?
C52 C50 H50 118.2 . . ?
C11 C13 C14 123.3(9) . . ?
C11 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C48 C46 C44 120.6(10) . . ?
C48 C46 H46 119.7 . . ?
C44 C46 H46 119.7 . . ?
C171 C175 C179 119.9(11) . . ?
C171 C175 C176 121.9(11) . . ?
C179 C175 C176 117.8(10) . . ?
C183 C181 C179 122.3(10) . . ?
C183 C181 H181 118.8 . . ?
C179 C181 H181 118.8 . . ?
C113 C115 C116 120.1(11) . . ?
C113 C115 H115 120.0 . . ?
C116 C115 H115 120.0 . . ?
C185 C187 C189 122.6(11) . . ?
C185 C187 H187 118.7 . . ?
C189 C187 H187 118.7 . . ?
O31 C128 O32 123.7(13) . . ?
O31 C128 C127 126.5(12) . . ?
O32 C128 C127 109.8(13) . . ?
C35 C34 C33 119.7(11) . . ?
C35 C34 C32 119.6(14) . . ?
C33 C34 C32 120.7(13) . . ?
C17 C19 C20 119.8(10) . . ?
C17 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C50 C52 C54 116.4(10) . . ?
C50 C52 C65 123.9(10) . . ?
C54 C52 C65 119.6(11) . . ?
C35 C39 C43 120.2(11) . . ?
C35 C39 C40 122.2(12) . . ?
C43 C39 C40 117.4(12) . . ?
C152 C154 C156 119.0(10) . 2_656 ?
C152 C154 H154 120.5 . . ?
C156 C154 H154 120.5 2_656 . ?
C145 C146 C148 116.9(9) 2_646 . ?
C145 C146 C202 121.3(10) 2_646 . ?
C148 C146 C202 121.8(11) . . ?
C36 O10 C37 114.1(13) . . ?
C190 C189 C187 116.9(12) . . ?
C190 C189 C200 119.4(12) . . ?
C187 C189 C200 123.6(12) . . ?
C122 C120 C118 122.6(11) . . ?
C122 C120 H120 118.7 . . ?
C118 C120 H120 118.7 . . ?
C31 C29 C25 119.5(12) . . ?
C31 C29 C30 117.1(12) . . ?
C25 C29 C30 123.4(14) . . ?
O41 C172 O42 123.7(11) . . ?
O41 C172 C171 123.5(12) . . ?
O42 C172 C171 112.8(12) . . ?
C5 C1 C68 121.1(9) . . ?
C5 C1 C2 119.6(11) . . ?
C68 C1 C2 119.3(11) . . ?
O3 C6 O4 123.9(13) . . ?
O3 C6 C5 123.8(14) . . ?
O4 C6 C5 112.3(12) . . ?
O43 C176 O44 125.5(15) . . ?
O43 C176 C175 123.2(16) . . ?
O44 C176 C175 111.2(14) . . ?
C68 C67 C65 120.4(11) . . ?
C68 C67 C11 116.5(10) . . ?
C65 C67 C11 123.0(10) . . ?
C140 C204 C202 118.7(10) 2_646 . ?
C140 C204 C203 123.7(12) 2_646 . ?
C202 C204 C203 117.6(12) . . ?
C199 C200 C202 119.9(12) . . ?
C199 C200 C189 117.1(12) . . ?
C202 C200 C189 122.9(10) . . ?
C39 C35 C34 121.5(12) . . ?
C39 C35 C36 117.8(13) . . ?
C34 C35 C36 120.6(13) . . ?
C53 C54 C55 122.3(11) . . ?
C53 C54 C52 119.0(11) . . ?
C55 C54 C52 118.7(11) . . ?
O37 C158 O38 125.1(12) . . ?
O37 C158 C157 122.5(12) . . ?
O38 C158 C157 112.4(10) . . ?
C116 C114 C112 122.4(11) . . ?
C116 C114 H114 118.8 . . ?
C112 C114 H114 118.8 . . ?
C201 C199 C195 123.0(12) . . ?
C201 C199 C200 116.9(13) . . ?
C195 C199 C200 119.9(12) . . ?
O39 C162 O40 125.7(12) . . ?
O39 C162 C161 130.1(12) . . ?
O40 C162 C161 104.2(11) . . ?
C83 C84 C86 120.9(10) . . ?
C83 C84 H84 119.5 . . ?
C86 C84 H84 119.5 . . ?
C189 C190 C188 118.6(11) . . ?
C189 C190 C191 119.8(13) . . ?
C188 C190 C191 121.6(13) . . ?
C19 C17 C15 121.1(11) . . ?
C19 C17 H17 119.5 . . ?
C15 C17 H17 119.5 . . ?
C18 C20 C19 119.8(10) . . ?
C18 C20 C21 119.4(12) . . ?
C19 C20 C21 120.7(13) . . ?
C120 C118 C117 119.1(11) . . ?
C120 C118 H118 120.4 . . ?
C117 C118 H118 120.4 . . ?
C87 C85 C83 121.9(10) . . ?
C87 C85 H85 119.0 . . ?
C83 C85 H85 119.0 . . ?
C51 C53 C54 120.6(10) . . ?
C51 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
O1 C2 O2 125.0(13) . . ?
O1 C2 C1 121.6(15) . . ?
O2 C2 C1 113.4(14) . . ?
C188 C186 C185 120.0(11) . . ?
C188 C186 H186 120.0 . . ?
C185 C186 H186 120.0 . . ?
C204 C202 C146 116.7(11) . . ?
C204 C202 C200 118.2(10) . . ?
C146 C202 C200 125.1(10) . . ?
C67 C68 C66 117.8(11) . . ?
C67 C68 C1 119.9(11) . . ?
C66 C68 C1 122.0(11) . . ?
C150 C149 C147 122.6(10) . . ?
C150 C149 H149 118.7 . . ?
C147 C149 H149 118.7 . . ?
C25 C21 C20 119.7(12) . . ?
C25 C21 C22 119.6(13) . . ?
C20 C21 C22 120.2(14) . . ?
C111 C113 C115 122.9(11) . . ?
C111 C113 H113 118.5 . . ?
C115 C113 H113 118.5 . . ?
C63 C65 C67 118.7(10) . . ?
C63 C65 C52 117.2(10) . . ?
C67 C65 C52 124.0(11) . . ?
O29 C124 O30 125.2(12) . . ?
O29 C124 C123 128.3(11) . . ?
O30 C124 C123 106.5(12) . . ?
C186 C188 C190 122.5(12) . . ?
C186 C188 H188 118.7 . . ?
C190 C188 H188 118.8 . . ?
C113 C111 C112 117.6(12) . . ?
C113 C111 C107 124.7(12) . . ?
C112 C111 C107 117.7(12) . . ?
C88 C86 C84 118.8(11) . . ?
C88 C86 C98 120.1(10) . . ?
C84 C86 C98 120.6(11) . . ?
C142 O36 C143 116.1(13) . . ?
C191 C195 C199 121.9(11) . . ?
C191 C195 C196 119.0(15) . . ?
C199 C195 C196 119.0(15) . . ?
C108 O28 C109 119(3) . . ?
C21 C25 C29 120.9(12) . . ?
C21 C25 C26 120.4(15) . . ?
C29 C25 C26 118.6(16) . . ?
C85 C87 C88 119.9(10) . . ?
C85 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
C98 C100 C102 119.9(11) . . ?
C98 C100 C112 124.4(12) . . ?
C102 C100 C112 115.8(11) . . ?
O5 C22 O6 124.9(16) . . ?
O5 C22 C21 124.2(18) . . ?
O6 C22 C21 110.8(14) . . ?
C114 C112 C111 117.9(12) . . ?
C114 C112 C100 121.9(12) . . ?
C111 C112 C100 120.0(13) . . ?
O11 C40 O12 128.1(13) . . ?
O11 C40 C39 115.2(12) . . ?
O12 C40 C39 116.7(14) . . ?
C195 C191 C190 120.0(13) . . ?
C195 C191 C192 110.7(13) . . ?
C190 C191 C192 129.0(14) . . ?
C86 C88 C87 118.0(10) . . ?
C86 C88 C89 119.2(12) . . ?
C87 C88 C89 122.7(11) . . ?
C56 O14 C57 105(2) . . ?
O13 C56 O14 125(2) . . ?
O13 C56 C55 116(3) . . ?
O14 C56 C55 119(2) . . ?
C30 C32 C34 118.4(13) . . ?
C30 C32 H32 120.8 . . ?
C34 C32 H32 120.8 . . ?
C141 C140 C204 122.9(11) . 2_656 ?
C141 C140 C139 117.2(13) . . ?
C204 C140 C139 119.9(12) 2_656 . ?
C103 C102 C101 121.6(13) . . ?
C103 C102 C100 121.6(12) . . ?
C101 C102 C100 116.6(13) . . ?
C201 C203 C204 120.4(11) . . ?
C201 C203 H203 119.8 . . ?
C204 C203 H203 119.8 . . ?
C32 C30 C29 123.0(12) . . ?
C32 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C203 C201 C199 123.4(12) . . ?
C203 C201 H201 118.3 . . ?
C199 C201 H201 118.3 . . ?
C146 C145 C147 120.6(10) 2_656 . ?
C146 C145 C141 116.3(10) 2_656 . ?
C147 C145 C141 123.1(12) . . ?
C72 C71 O18 111.4(11) . . ?
C72 C71 H71A 109.4 . . ?
O18 C71 H71A 109.4 . . ?
C72 C71 H71B 109.4 . . ?
O18 C71 H71B 109.4 . . ?
H71A C71 H71B 108.0 . . ?
C140 C141 C145 120.3(11) . . ?
C140 C141 C142 119.7(12) . . ?
C145 C141 C142 119.8(11) . . ?
C100 C98 C97 118.5(12) . . ?
C100 C98 C86 124.6(10) . . ?
C97 C98 C86 116.7(11) . . ?
O46 C192 O45 118(2) . . ?
O46 C192 C191 109.6(16) . . ?
O45 C192 C191 101.0(18) . . ?
C59 C55 C54 119.9(12) . . ?
C59 C55 C56 120.4(13) . . ?
C54 C55 C56 119.6(13) . . ?
C149 C147 C145 118.9(11) . . ?
C149 C147 H147 120.5 . . ?
C145 C147 H147 120.5 . . ?
O33 C139 O34 125.1(16) . . ?
O33 C139 C140 121.3(18) . . ?
O34 C139 C140 113.6(14) . . ?
O38 C159 C160 107.4(13) . . ?
O38 C159 H15A 110.2 . . ?
C160 C159 H15A 110.2 . . ?
O38 C159 H15B 110.2 . . ?
C160 C159 H15B 110.2 . . ?
H15A C159 H15B 108.5 . . ?
C138 C137 H13A 109.5 . . ?
C138 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
C138 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
O9 C36 O10 123.6(15) . . ?
O9 C36 C35 124.8(14) . . ?
O10 C36 C35 111.5(13) . . ?
O25 C104 O26 123.9(17) . . ?
O25 C104 C103 123.3(18) . . ?
O26 C104 C103 112.7(15) . . ?
C99 C97 C93 125.0(12) . . ?
C99 C97 C98 117.8(13) . . ?
C93 C97 C98 117.1(12) . . ?
C99 C101 C102 120.5(13) . . ?
C99 C101 H101 119.8 . . ?
C102 C101 H101 119.8 . . ?
C107 C103 C102 119.7(13) . . ?
C107 C103 C104 119.4(13) . . ?
C102 C103 C104 120.8(14) . . ?
O7 C26 O8 122.6(14) . . ?
O7 C26 C25 122.1(15) . . ?
O8 C26 C25 115.3(16) . . ?
O20 C75 C76A 107.4(16) . . ?
O20 C75 C76B 113(4) . . ?
O20 C75 H75A 110.2 . . ?
C76A C75 H75A 110.2 . . ?
O20 C75 H75B 110.2 . . ?
C76A C75 H75B 110.2 . . ?
H75A C75 H75B 108.5 . . ?
C64 C66 C68 122.2(12) . . ?
C64 C66 H66 118.9 . . ?
C68 C66 H66 118.9 . . ?
O35 C142 O36 125.1(18) . . ?
O35 C142 C141 126.0(17) . . ?
O36 C142 C141 108.8(14) . . ?
C103 C107 C108 120.5(17) . . ?
C103 C107 C111 123.6(12) . . ?
C108 C107 C111 115.5(15) . . ?
O47B C196 O48B 121(3) . . ?
O47A C196 O48A 114(4) . . ?
O47A C196 C195 133(4) . . ?
O47B C196 C195 119(3) . . ?
O48B C196 C195 115.4(17) . . ?
O48A C196 C195 112.7(14) . . ?
C101 C99 C97 123.7(12) . . ?
C101 C99 H99 118.2 . . ?
C97 C99 H99 118.2 . . ?
C60 C59 C55 119.0(17) . . ?
C60 C59 C63 118.9(17) . . ?
C55 C59 C63 122.0(12) . . ?
O34 C138 C137 107.9(12) . . ?
O34 C138 H13D 110.1 . . ?
C137 C138 H13D 110.1 . . ?
O34 C138 H13E 110.1 . . ?
C137 C138 H13E 110.1 . . ?
H13D C138 H13E 108.4 . . ?
C89 C93 C97 124.1(11) . . ?
C89 C93 C94 122.7(14) . . ?
C97 C93 C94 113.0(13) . . ?
C65 C63 C64 118.4(12) . . ?
C65 C63 C59 119.1(12) . . ?
C64 C63 C59 122.4(14) . . ?
C164 C163 O40 108.2(13) . . ?
C164 C163 H16A 110.1 . . ?
O40 C163 H16A 110.1 . . ?
C164 C163 H16B 110.1 . . ?
O40 C163 H16B 110.1 . . ?
H16A C163 H16B 108.4 . . ?
O26 C05A C06A 108(4) . . ?
O26 C05A H05A 110.1 . . ?
C06A C05A H05A 110.1 . . ?
O26 C05A H05B 110.1 . . ?
C06A C05A H05B 110.1 . . ?
H05A C05A H05B 108.4 . . ?
C93 C89 C90 115.8(14) . . ?
C93 C89 C88 119.1(12) . . ?
C90 C89 C88 122.7(16) . . ?
O28 C108 O27 123(3) . . ?
O28 C108 C107 124(3) . . ?
O27 C108 C107 114(3) . . ?
O44 C177 C178 112.6(13) . . ?
O44 C177 H17A 109.1 . . ?
C178 C177 H17A 109.1 . . ?
O44 C177 H17B 109.1 . . ?
C178 C177 H17B 109.1 . . ?
H17A C177 H17B 107.8 . . ?
C66 C64 C63 120.5(13) . . ?
C66 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C8B C7 O4 116(4) . . ?
O4 C7 C8A 110(3) . . ?
O4 C7 H7A 109.6 . . ?
C8A C7 H7A 109.6 . . ?
O4 C7 H7B 109.6 . . ?
C8A C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
O2 C3 C4 101.8(16) . . ?
O2 C3 H3A 111.4 . . ?
C4 C3 H3A 111.4 . . ?
O2 C3 H3B 111.4 . . ?
C4 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
C174 C173 O42 110.2(14) . . ?
C174 C173 H73D 109.6 . . ?
O42 C173 H73D 109.6 . . ?
C174 C173 H73E 109.6 . . ?
O42 C173 H73E 109.6 . . ?
H73D C173 H73E 108.1 . . ?
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 . . ?
C177 C178 H17C 109.5 . . ?
C177 C178 H17D 109.5 . . ?
H17C C178 H17D 109.5 . . ?
C177 C178 H17E 109.5 . . ?
H17C C178 H17E 109.5 . . ?
H17D C178 H17E 109.5 . . ?
O32 C129 C130 101.7(15) . . ?
O32 C129 H12A 111.4 . . ?
C130 C129 H12A 111.4 . . ?
O32 C129 H12B 111.4 . . ?
C130 C129 H12B 111.4 . . ?
H12A C129 H12B 109.3 . . ?
C159 C160 H16C 109.5 . . ?
C159 C160 H16D 109.5 . . ?
H16C C160 H16D 109.5 . . ?
C159 C160 H16E 109.5 . . ?
H16C C160 H16E 109.5 . . ?
H16D C160 H16E 109.5 . . ?
C159 C160 H16F 109.5 . . ?
H16C C160 H16F 141.1 . . ?
H16D C160 H16F 56.3 . . ?
H16E C160 H16F 56.3 . . ?
C159 C160 H16G 109.5 . . ?
H16C C160 H16G 56.3 . . ?
H16D C160 H16G 141.1 . . ?
H16E C160 H16G 56.3 . . ?
H16F C160 H16G 109.5 . . ?
C159 C160 H16H 109.5 . . ?
H16C C160 H16H 56.3 . . ?
H16D C160 H16H 56.3 . . ?
H16E C160 H16H 141.1 . . ?
H16F C160 H16H 109.5 . . ?
H16G C160 H16H 109.5 . . ?
O6 C23 C24 102.4(17) . . ?
O6 C23 H23A 111.3 . . ?
C24 C23 H23A 111.3 . . ?
O6 C23 H23B 111.3 . . ?
C24 C23 H23B 111.3 . . ?
H23A C23 H23B 109.2 . . ?
C173 C174 H74F 109.5 . . ?
C173 C174 H74D 109.5 . . ?
H74F C174 H74D 109.5 . . ?
C173 C174 H74E 109.5 . . ?
H74F C174 H74E 109.5 . . ?
H74D C174 H74E 109.5 . . ?
O36 C143 C144 100.1(14) . . ?
O36 C143 H14A 111.7 . . ?
C144 C143 H14A 111.7 . . ?
O36 C143 H14B 111.7 . . ?
C144 C143 H14B 111.7 . . ?
H14A C143 H14B 109.5 . . ?
C143 C144 H14C 109.5 . . ?
C143 C144 H14D 109.5 . . ?
H14C C144 H14D 109.5 . . ?
C143 C144 H14E 109.5 . . ?
H14C C144 H14E 109.5 . . ?
H14D C144 H14E 109.5 . . ?
C163 C164 H16I 109.5 . . ?
C163 C164 H16J 109.5 . . ?
H16I C164 H16J 109.5 . . ?
C163 C164 H16K 109.5 . . ?
H16I C164 H16K 109.5 . . ?
H16J C164 H16K 109.5 . . ?
O8 C27 C28 108.4(16) . . ?
O8 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
O8 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
C05A C06A H06A 109.5 . . ?
C05A C06A H06B 109.5 . . ?
H06A C06A H06B 109.5 . . ?
C05A C06A H06C 109.5 . . ?
H06A C06A H06C 109.5 . . ?
H06B C06A H06C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O28 C109 C110 107.9(18) . . ?
O28 C109 H10A 110.1 . . ?
C110 C109 H10A 110.1 . . ?
O28 C109 H10B 110.1 . . ?
C110 C109 H10B 110.1 . . ?
H10A C109 H10B 108.4 . . ?
O11 C41A C42A 98(2) . . ?
O11 C41A H41A 112.1 . . ?
C42A C41A H41A 112.1 . . ?
O11 C41A H41B 112.1 . . ?
C42A C41A H41B 112.1 . . ?
H41A C41A H41B 109.8 . . ?
O14 C57 C58 94.6(17) . . ?
O14 C57 H57A 112.8 . . ?
C58 C57 H57A 112.8 . . ?
O14 C57 H57B 112.8 . . ?
C58 C57 H57B 112.8 . . ?
H57A C57 H57B 110.3 . . ?
Cl3B C1C Cl2B 118(4) . . ?
Cl3B C1C Cl1B 102(2) . . ?
Cl2B C1C Cl1B 103(3) . . ?
Cl3B C1C H20B 110.9 . . ?
Cl2B C1C H20B 110.9 . . ?
Cl1B C1C H20B 110.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C192 O45 C193 139.4(19) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C75 C76A H76A 109.5 . . ?
C75 C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
C75 C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C193 C194 H19A 109.5 . . ?
C193 C194 H19B 109.5 . . ?
H19A C194 H19B 109.5 . . ?
C193 C194 H19C 109.5 . . ?
H19A C194 H19C 109.5 . . ?
H19B C194 H19C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C129 C130 H13F 109.5 . . ?
C129 C130 H13G 109.5 . . ?
H13F C130 H13G 109.5 . . ?
C129 C130 H13H 109.5 . . ?
H13F C130 H13H 109.5 . . ?
H13G C130 H13H 109.5 . . ?
C194 C193 O45 103(2) . . ?
C194 C193 H19D 111.1 . . ?
O45 C193 H19D 111.1 . . ?
C194 C193 H19E 111.1 . . ?
O45 C193 H19E 111.1 . . ?
H19D C193 H19E 109.1 . . ?
C7 C8A H8A1 109.5 . . ?
C7 C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7 C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.4 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
O12 C41B C42B 111.4(19) . . ?
O12 C41B H41C 109.3 . . ?
C42B C41B H41C 109.4 . . ?
O12 C41B H41D 109.3 . . ?
C42B C41B H41D 109.3 . . ?
H41C C41B H41D 108.0 . . ?
C7 C8B H8B1 109.4 . . ?
C7 C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7 C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
Cl4 C2D Cl5A 126(2) . . ?
Cl4 C2D Cl6 101.9(14) . . ?
Cl5A C2D Cl6 131(2) . . ?
Cl4 C2D H2D 93.8 . . ?
Cl5A C2D H2D 93.8 . . ?
Cl6 C2D H2D 93.8 . . ?
C26A C25A O30 103(3) . . ?
C26A C25A H25A 111.2 . . ?
O30 C25A H25A 111.1 . . ?
C26A C25A H25B 111.1 . . ?
O30 C25A H25B 111.2 . . ?
H25A C25A H25B 109.1 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O48A C97A C98A 106(2) . . ?
O48A C97A H97A 110.6 . . ?
C98A C97A H97A 110.6 . . ?
O48A C97A H97B 110.6 . . ?
C98A C97A H97B 110.6 . . ?
H97A C97A H97B 108.8 . . ?
C196 O48A C97A 118.4(19) . . ?
C26B C25B O30 113(2) . . ?
C26B C25B H25C 109.1 . . ?
O30 C25B H25C 109.1 . . ?
C26B C25B H25D 109.1 . . ?
O30 C25B H25D 109.1 . . ?
H25C C25B H25D 107.8 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
O48B C97B C98B 88(3) . . ?
O48B C97B H97C 114.0 . . ?
C98B C97B H97C 114.0 . . ?
O48B C97B H97D 114.0 . . ?
C98B C97B H97D 114.0 . . ?
H97C C97B H97D 111.2 . . ?
C196 O48B C97B 109(2) . . ?
C05B C06B H06D 109.5 . . ?
C05B C06B H06E 109.5 . . ?
H06D C06B H06E 109.5 . . ?
C05B C06B H06F 109.5 . . ?
H06D C06B H06F 109.5 . . ?
H06E C06B H06F 109.5 . . ?
C06B C05B O26 104(3) . . ?
C06B C05B H05C 110.9 . . ?
O26 C05B H05C 110.9 . . ?
C06B C05B H05D 110.9 . . ?
O26 C05B H05D 110.9 . . ?
H05C C05B H05D 109.0 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C92 C91 O21 98.2(19) . . ?
C92 C91 H91A 112.1 . . ?
O21 C91 H91A 112.1 . . ?
C92 C91 H91B 112.1 . . ?
O21 C91 H91B 112.1 . . ?
H91A C91 H91B 109.8 . . ?
C90 O21 C91 121.6(17) . . ?
O10 C37 C38 103.2(16) . . ?
O10 C37 H37A 111.1 . . ?
C38 C37 H37A 111.1 . . ?
O10 C37 H37B 111.1 . . ?
C38 C37 H37B 111.1 . . ?
H37A C37 H37B 109.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C97A C98A H98A 109.5 . . ?
C97A C98A H98B 109.5 . . ?
H98A C98A H98B 109.5 . . ?
C97A C98A H98C 109.5 . . ?
H98A C98A H98C 109.5 . . ?
H98B C98A H98C 109.5 . . ?
O15 C60 C59 137(3) . . ?
O15 C60 O16 113(3) . . ?
C59 C60 O16 109(2) . . ?
O16 C61 C62 103(2) . . ?
O16 C61 H61A 111.3 . . ?
C62 C61 H61A 111.3 . . ?
O16 C61 H61B 111.3 . . ?
C62 C61 H61B 111.3 . . ?
H61A C61 H61B 109.2 . . ?
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 . . ?
C60 O16 C61 125(2) . . ?
C97B C98B H98D 109.5 . . ?
C97B C98B H98E 109.5 . . ?
H98D C98B H98E 109.5 . . ?
C97B C98B H98F 109.5 . . ?
H98D C98B H98F 109.5 . . ?
H98E C98B H98F 109.5 . . ?
Cl6 C2C Cl4 102.5(12) . . ?
Cl6 C2C Cl5B 113.4(17) . . ?
Cl4 C2C Cl5B 143.7(18) . . ?
Cl6 C2C H2C 92.0 . . ?
Cl4 C2C H2C 92.0 . . ?
Cl5B C2C H2C 92.0 . . ?
C96A C95 O24 104(3) . . ?
O24 C95 C96B 140(3) . . ?
C96A C95 H95A 111.0 . . ?
O24 C95 H95A 111.0 . . ?
C96A C95 H95B 111.0 . . ?
O24 C95 H95B 111.1 . . ?
H95A C95 H95B 109.0 . . ?
C95 C96B H96A 109.5 . . ?
C95 C96B H96B 109.5 . . ?
H96A C96B H96B 109.5 . . ?
C95 C96B H96C 109.5 . . ?
H96A C96B H96C 109.5 . . ?
H96B C96B H96C 109.5 . . ?
O23 C94 O24 118.0(16) . . ?
O23 C94 C93 135(2) . . ?
O24 C94 C93 106.9(16) . . ?
C94 O24 C95 108.9(18) . . ?
O22 C90 O21 97.4(19) . . ?
O22 C90 C89 136(2) . . ?
O21 C90 C89 124.5(18) . . ?
C95 C96A H96D 109.5 . . ?
C95 C96A H96E 109.5 . . ?
H96D C96A H96E 109.5 . . ?
C95 C96A H96F 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
Cl9 C3C Cl7 116(3) . . ?
Cl9 C3C Cl8 96(4) . . ?
Cl7 C3C Cl8 110(6) . . ?
Cl9 C3C H3C 111.1 . . ?
Cl7 C3C H3C 111.1 . . ?
Cl8 C3C H3C 111.2 . . ?
Cl10 C4C Cl11 106(3) . . ?
Cl10 C4C Cl12 105(3) . . ?
Cl11 C4C Cl12 104(3) . . ?
Cl10 C4C H4C1 113.6 . . ?
Cl11 C4C H4C1 113.6 . . ?
Cl12 C4C H4C1 113.6 . . ?
C75 C76B H76D 109.5 . . ?
C75 C76B H76E 109.4 . . ?
H76D C76B H76E 109.5 . . ?
C75 C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?

_refine_diff_density_max         1.011
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.112

