#------------------------------------------------------------------------------
#$Date: 2017-09-22 04:34:39 +0300 (Fri, 22 Sep 2017) $
#$Revision: 201154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/06/7120697.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7120697
loop_
_publ_author_name
'Robert, Antoine'
'Dechambenoit, Pierre'
'Hillard, Elizabeth A.'
'Bock, Harald'
'Durola, Fabien'
_publ_section_title
;
 Non-Planar Oligoarylene Macrocycles from Biphenyl
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06798D
_journal_year                    2017
_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
_chemical_name_common            propellicene-octacarboxylate
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-16 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.784(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3857(9)
_cell_length_b                   34.8893(17)
_cell_length_c                   29.1718(14)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      17.22
_cell_measurement_theta_min      2.24
_cell_volume                     19314.6(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2183
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            462513
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        20.909
_diffrn_reflns_theta_max         20.909
_diffrn_reflns_theta_min         1.426
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.7122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_description       shunk
_exptl_crystal_F_000             7487
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.430
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2492
_refine_ls_number_reflns         20335
_refine_ls_number_restraints     465
_refine_ls_restrained_S_all      1.461
_refine_ls_R_factor_all          0.2395
_refine_ls_R_factor_gt           0.1416
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3721
_refine_ls_wR_factor_ref         0.4291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9914
_reflns_number_total             20335
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc06798d2.cif
_cod_data_source_block           compound_12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7120697
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.985
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'
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
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'
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
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
