#------------------------------------------------------------------------------
#$Date: 2019-11-24 07:32:33 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/43/1554333.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_1554333
loop_
_publ_author_name
'Yang, Wenlong'
'Kazemi, Rezvan R.'
'Karunathilake, Nelum'
'Catalano, Vincent J.'
'Alpuche-Aviles, Mario A.'
'Chalifoux, Wesley A.'
_publ_section_title
;
 Expanding the scope of peropyrenes and teropyrenes through a facile
 InCl3-catalyzed multifold alkyne benzannulation
;
_journal_issue                   15
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              2288
_journal_paper_doi               10.1039/C8QO00389K
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C127.75 H123 O1.75'
_chemical_formula_weight         1686.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-01 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.8650(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.0480(19)
_cell_length_b                   25.4121(15)
_cell_length_c                   26.3829(15)
_cell_measurement_reflns_used    9129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.25
_cell_volume                     20947(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1760
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            150691
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.387
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_description       block
_exptl_crystal_F_000             7228
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1262
_refine_ls_number_reflns         18441
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10401
_reflns_number_total             18441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qo00389k2.cif
_cod_data_source_block           wy075_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1554333
_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   0.995
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.94761(11) 0.60411(14) 0.81975(14) 0.0242(8) Uani 1 1 d . . . . .
C2 C 0.95264(12) 0.56669(15) 0.78314(15) 0.0280(9) Uani 1 1 d . . . . .
H2A H 0.9803 0.5523 0.7852 0.034 Uiso 1 1 calc R U . . .
C3 C 0.91943(11) 0.54927(14) 0.74380(14) 0.0240(8) Uani 1 1 d . . . . .
C4 C 0.92451(11) 0.50885(14) 0.70819(14) 0.0265(9) Uani 1 1 d . . . . .
H4A H 0.9521 0.4940 0.7109 0.032 Uiso 1 1 calc R U . . .
C5 C 0.89153(11) 0.49066(15) 0.67046(15) 0.0260(9) Uani 1 1 d . . . . .
C6 C 0.84962(11) 0.51415(14) 0.66305(14) 0.0217(8) Uani 1 1 d . . . . .
C7 C 0.81491(11) 0.50144(14) 0.62116(14) 0.0225(8) Uani 1 1 d . . . . .
C8 C 0.81917(11) 0.47853(14) 0.57348(14) 0.0240(8) Uani 1 1 d . . . . .
H8A H 0.8471 0.4725 0.5682 0.029 Uiso 1 1 calc R U . . .
C9 C 0.78524(11) 0.46495(14) 0.53528(14) 0.0239(8) Uani 1 1 d . . . . .
H9A H 0.7900 0.4520 0.5033 0.029 Uiso 1 1 calc R U . . .
C10 C 0.74235(11) 0.46960(13) 0.54202(14) 0.0219(8) Uani 1 1 d . . . . .
C11 C 0.70594(11) 0.45328(14) 0.50337(14) 0.0233(8) Uani 1 1 d . . . . .
C12 C 0.70734(11) 0.44436(14) 0.44984(14) 0.0238(8) Uani 1 1 d . . . . .
C13 C 0.67413(12) 0.42004(14) 0.41735(14) 0.0255(9) Uani 1 1 d . . . . .
H13A H 0.6772 0.4103 0.3836 0.031 Uiso 1 1 calc R U . . .
C14 C 0.63483(11) 0.40860(14) 0.43206(14) 0.0230(8) Uani 1 1 d . . . . .
C15 C 0.59902(11) 0.38978(14) 0.39665(14) 0.0256(9) Uani 1 1 d . . . . .
H15A H 0.6023 0.3791 0.3632 0.031 Uiso 1 1 calc R U . . .
C16 C 0.55891(12) 0.38595(15) 0.40790(14) 0.0268(9) Uani 1 1 d . . . . .
C17 C 0.55577(12) 0.39970(15) 0.45817(14) 0.0281(9) Uani 1 1 d . . . . .
H17A H 0.5289 0.3965 0.4674 0.034 Uiso 1 1 calc R U . . .
C18 C 0.59073(11) 0.41803(14) 0.49529(14) 0.0231(8) Uani 1 1 d . . . . .
C19 C 0.58789(11) 0.42889(14) 0.54748(13) 0.0227(8) Uani 1 1 d . . . . .
H19A H 0.5611 0.4242 0.5568 0.027 Uiso 1 1 calc R U . . .
C20 C 0.62191(11) 0.44568(13) 0.58449(14) 0.0206(8) Uani 1 1 d . . . . .
C21 C 0.66221(11) 0.45859(13) 0.57021(14) 0.0207(8) Uani 1 1 d . . . . .
C22 C 0.69583(11) 0.48738(13) 0.60281(13) 0.0204(8) Uani 1 1 d . . . . .
C23 C 0.69045(11) 0.51595(13) 0.64766(13) 0.0206(8) Uani 1 1 d . . . . .
H23A H 0.6634 0.5155 0.6568 0.025 Uiso 1 1 calc R U . . .
C24 C 0.72315(11) 0.54367(14) 0.67739(14) 0.0224(8) Uani 1 1 d . . . . .
H24A H 0.7176 0.5642 0.7052 0.027 Uiso 1 1 calc R U . . .
C25 C 0.76541(11) 0.54318(13) 0.66854(13) 0.0190(8) Uani 1 1 d . . . . .
C26 C 0.80065(11) 0.56998(14) 0.70069(14) 0.0224(8) Uani 1 1 d . . . . .
C27 C 0.79599(11) 0.61303(14) 0.73557(13) 0.0218(8) Uani 1 1 d . . . . .
C28 C 0.83027(11) 0.62916(14) 0.77234(14) 0.0237(8) Uani 1 1 d . . . . .
H28A H 0.8263 0.6560 0.7959 0.028 Uiso 1 1 calc R U . . .
C29 C 0.87190(11) 0.60764(14) 0.77714(14) 0.0232(8) Uani 1 1 d . . . . .
C30 C 0.90673(11) 0.62462(14) 0.81560(14) 0.0247(9) Uani 1 1 d . . . . .
H30A H 0.9024 0.6509 0.8395 0.030 Uiso 1 1 calc R U . . .
C31 C 0.87804(11) 0.56973(14) 0.74031(14) 0.0218(8) Uani 1 1 d . . . . .
C32 C 0.84248(11) 0.55210(13) 0.70051(14) 0.0218(8) Uani 1 1 d . . . . .
C33 C 0.77265(11) 0.51194(14) 0.62665(14) 0.0211(8) Uani 1 1 d . . . . .
C34 C 0.73658(11) 0.48973(13) 0.59013(14) 0.0218(8) Uani 1 1 d . . . . .
C35 C 0.66669(11) 0.44449(13) 0.51883(13) 0.0203(8) Uani 1 1 d . . . . .
C36 C 0.63125(11) 0.42303(14) 0.48253(14) 0.0222(8) Uani 1 1 d . . . . .
C37 C 0.98637(12) 0.62253(15) 0.86078(15) 0.0302(9) Uani 1 1 d . . . . .
C38 C 1.01797(13) 0.64965(17) 0.83291(17) 0.0413(11) Uani 1 1 d D . . . .
H38A H 1.0289 0.6238 0.8115 0.062 Uiso 1 1 calc R U . . .
H38B H 1.0419 0.6644 0.8588 0.062 Uiso 1 1 calc R U . . .
H38C H 1.0032 0.6780 0.8107 0.062 Uiso 1 1 calc R U . . .
C39 C 1.00809(15) 0.57567(17) 0.89131(17) 0.0481(12) Uani 1 1 d D . . . .
H39A H 1.0182 0.5514 0.8677 0.072 Uiso 1 1 calc R U . . .
H39B H 0.9876 0.5574 0.9078 0.072 Uiso 1 1 calc R U . . .
H39C H 1.0325 0.5878 0.9181 0.072 Uiso 1 1 calc R U . . .
C40 C 0.97414(13) 0.66161(16) 0.89886(15) 0.0368(10) Uani 1 1 d D . . . .
H40A H 0.9998 0.6719 0.9247 0.055 Uiso 1 1 calc R U . . .
H40B H 0.9535 0.6452 0.9164 0.055 Uiso 1 1 calc R U . . .
H40C H 0.9612 0.6929 0.8799 0.055 Uiso 1 1 calc R U . . .
C41 C 0.89859(11) 0.44235(15) 0.64116(14) 0.0258(9) Uani 1 1 d . . . . .
C42 C 0.87502(12) 0.39738(15) 0.64528(15) 0.0299(9) Uani 1 1 d . . . . .
H42A H 0.8562 0.3969 0.6685 0.036 Uiso 1 1 calc R U . . .
C43 C 0.87869(12) 0.35327(16) 0.61587(16) 0.0325(10) Uani 1 1 d . . . . .
H43A H 0.8624 0.3228 0.6194 0.039 Uiso 1 1 calc R U . . .
C44 C 0.90572(12) 0.35236(15) 0.58118(16) 0.0317(9) Uani 1 1 d . . . . .
C45 C 0.93063(12) 0.39641(16) 0.57979(17) 0.0375(11) Uani 1 1 d . . . . .
H45A H 0.9504 0.3963 0.5578 0.045 Uiso 1 1 calc R U . . .
C46 C 0.92780(12) 0.44064(16) 0.60930(16) 0.0354(10) Uani 1 1 d . . . . .
H46A H 0.9459 0.4700 0.6078 0.043 Uiso 1 1 calc R U . . .
C47 C 0.90502(12) 0.30636(16) 0.54301(17) 0.0440(12) Uani 1 1 d D . . . .
C51 C 0.73877(12) 0.47033(16) 0.42410(14) 0.0287(9) Uani 1 1 d . . . . .
C52 C 0.76285(13) 0.44355(17) 0.39513(16) 0.0389(11) Uani 1 1 d . . . . .
H52A H 0.7628 0.4062 0.3949 0.047 Uiso 1 1 calc R U . . .
C53 C 0.78708(16) 0.4708(2) 0.36648(19) 0.0594(15) Uani 1 1 d . . . . .
H53A H 0.8038 0.4514 0.3473 0.071 Uiso 1 1 calc R U . . .
C54 C 0.78790(17) 0.5258(2) 0.36469(19) 0.0615(16) Uani 1 1 d . . . . .
C55 C 0.76396(16) 0.55147(18) 0.39479(17) 0.0505(13) Uani 1 1 d . . . . .
H55A H 0.7639 0.5888 0.3952 0.061 Uiso 1 1 calc R U . . .
C56 C 0.74023(13) 0.52486(16) 0.42407(15) 0.0335(10) Uani 1 1 d . . . . .
H56A H 0.7246 0.5441 0.4446 0.040 Uiso 1 1 calc R U . . .
C57 C 0.81018(19) 0.5579(2) 0.3298(2) 0.079(2) Uani 1 1 d D . . . .
C61 C 0.51903(12) 0.36942(16) 0.36726(15) 0.0357(10) Uani 1 1 d D . . . .
C65 C 0.61738(11) 0.44483(14) 0.63892(14) 0.0219(8) Uani 1 1 d . . . . .
C66 C 0.64548(11) 0.41584(14) 0.67626(14) 0.0237(8) Uani 1 1 d . . . . .
H66A H 0.6684 0.3976 0.6667 0.028 Uiso 1 1 calc R U . . .
C67 C 0.64087(12) 0.41281(15) 0.72698(15) 0.0277(9) Uani 1 1 d . . . . .
H67A H 0.6603 0.3919 0.7513 0.033 Uiso 1 1 calc R U . . .
C68 C 0.60821(12) 0.43993(15) 0.74305(14) 0.0266(9) Uani 1 1 d . . . . .
C69 C 0.57977(12) 0.46841(15) 0.70556(14) 0.0300(9) Uani 1 1 d . . . . .
H69A H 0.5570 0.4870 0.7152 0.036 Uiso 1 1 calc R U . . .
C70 C 0.58389(12) 0.47032(15) 0.65416(15) 0.0283(9) Uani 1 1 d . . . . .
H70A H 0.5635 0.4893 0.6292 0.034 Uiso 1 1 calc R U . . .
C71 C 0.60343(13) 0.44014(17) 0.79950(15) 0.0351(10) Uani 1 1 d . . . . .
C72 C 0.55731(14) 0.42742(19) 0.80185(17) 0.0450(12) Uani 1 1 d . . . . .
H72A H 0.5382 0.4546 0.7832 0.068 Uiso 1 1 calc R U . . .
H72B H 0.5549 0.4264 0.8382 0.068 Uiso 1 1 calc R U . . .
H72C H 0.5493 0.3931 0.7856 0.068 Uiso 1 1 calc R U . . .
C73 C 0.63281(14) 0.40020(18) 0.83282(16) 0.0427(11) Uani 1 1 d . . . . .
H73A H 0.6281 0.4009 0.8683 0.064 Uiso 1 1 calc R U . . .
H73B H 0.6627 0.4091 0.8336 0.064 Uiso 1 1 calc R U . . .
H73C H 0.6265 0.3649 0.8180 0.064 Uiso 1 1 calc R U . . .
C74 C 0.61550(19) 0.49547(19) 0.82185(19) 0.0641(16) Uani 1 1 d . . . . .
H74A H 0.5976 0.5218 0.8000 0.096 Uiso 1 1 calc R U . . .
H74B H 0.6457 0.5024 0.8224 0.096 Uiso 1 1 calc R U . . .
H74C H 0.6109 0.4974 0.8573 0.096 Uiso 1 1 calc R U . . .
C75 C 0.75533(11) 0.64364(14) 0.72998(14) 0.0216(8) Uani 1 1 d . . . . .
C76 C 0.73644(11) 0.65019(15) 0.77251(14) 0.0263(9) Uani 1 1 d . . . . .
H76A H 0.7492 0.6345 0.8050 0.032 Uiso 1 1 calc R U . . .
C77 C 0.69959(12) 0.67913(15) 0.76752(15) 0.0299(9) Uani 1 1 d . . . . .
H77A H 0.6870 0.6824 0.7968 0.036 Uiso 1 1 calc R U . . .
C78 C 0.67987(11) 0.70391(15) 0.72117(15) 0.0273(9) Uani 1 1 d . . . . .
C79 C 0.69963(11) 0.69754(15) 0.67937(15) 0.0293(9) Uani 1 1 d . . . . .
H79A H 0.6873 0.7138 0.6471 0.035 Uiso 1 1 calc R U . . .
C80 C 0.73663(11) 0.66827(14) 0.68351(14) 0.0240(8) Uani 1 1 d . . . . .
H80A H 0.7493 0.6650 0.6544 0.029 Uiso 1 1 calc R U . . .
C81 C 0.63870(12) 0.73546(17) 0.71782(16) 0.0379(10) Uani 1 1 d . . . . .
C82 C 0.60531(13) 0.7002(2) 0.7347(2) 0.0573(14) Uani 1 1 d . . . . .
H82A H 0.5786 0.7198 0.7317 0.086 Uiso 1 1 calc R U . . .
H82B H 0.6160 0.6892 0.7709 0.086 Uiso 1 1 calc R U . . .
H82C H 0.6001 0.6690 0.7123 0.086 Uiso 1 1 calc R U . . .
C83 C 0.62005(14) 0.75565(18) 0.66329(17) 0.0467(12) Uani 1 1 d . . . . .
H83A H 0.5939 0.7757 0.6632 0.070 Uiso 1 1 calc R U . . .
H83B H 0.6132 0.7258 0.6393 0.070 Uiso 1 1 calc R U . . .
H83C H 0.6410 0.7785 0.6521 0.070 Uiso 1 1 calc R U . . .
C84 C 0.64843(15) 0.7826(2) 0.75427(19) 0.0590(15) Uani 1 1 d . . . . .
H84A H 0.6223 0.8033 0.7521 0.088 Uiso 1 1 calc R U . . .
H84B H 0.6704 0.8045 0.7441 0.088 Uiso 1 1 calc R U . . .
H84C H 0.6589 0.7702 0.7900 0.088 Uiso 1 1 calc R U . . .
C85 C 0.69470(11) 0.29388(13) 0.61531(14) 0.0201(8) Uani 1 1 d . . . . .
C86 C 0.70025(11) 0.28126(13) 0.66781(14) 0.0208(8) Uani 1 1 d . . . . .
H86A H 0.7283 0.2747 0.6877 0.025 Uiso 1 1 calc R U . . .
C87 C 0.66587(11) 0.27789(13) 0.69217(14) 0.0204(8) Uani 1 1 d . . . . .
C88 C 0.67167(10) 0.26313(14) 0.74500(13) 0.0210(8) Uani 1 1 d . . . . .
H88A H 0.6998 0.2557 0.7642 0.025 Uiso 1 1 calc R U . . .
C89 C 0.63841(10) 0.25915(14) 0.76958(14) 0.0218(8) Uani 1 1 d . . . . .
C90 C 0.59537(10) 0.27428(13) 0.74244(13) 0.0192(8) Uani 1 1 d . . . . .
C91 C 0.56038(10) 0.28018(13) 0.76718(13) 0.0181(8) Uani 1 1 d . . . . .
C92 C 0.56583(11) 0.28154(13) 0.82231(13) 0.0195(8) Uani 1 1 d . . . . .
H92A H 0.5940 0.2786 0.8433 0.023 Uiso 1 1 calc R U . . .
C93 C 0.53298(10) 0.28672(13) 0.84592(14) 0.0206(8) Uani 1 1 d . . . . .
H93A H 0.5389 0.2886 0.8828 0.025 Uiso 1 1 calc R U . . .
C94 C 0.51806(10) 0.28504(13) 0.73727(14) 0.0188(8) Uani 1 1 d . . . . .
C95 C 0.51047(10) 0.28957(13) 0.68219(13) 0.0182(8) Uani 1 1 d . . . . .
C96 C 0.54594(11) 0.29596(13) 0.65809(13) 0.0190(8) Uani 1 1 d . . . . .
C97 C 0.54132(10) 0.31047(13) 0.60377(13) 0.0180(8) Uani 1 1 d . . . . .
C98 C 0.57583(10) 0.30996(13) 0.58181(14) 0.0198(8) Uani 1 1 d . . . . .
H98A H 0.5716 0.3172 0.5457 0.024 Uiso 1 1 calc R U . . .
C99 C 0.61787(11) 0.29911(13) 0.61027(13) 0.0189(8) Uani 1 1 d . . . . .
C100 C 0.65324(11) 0.30243(13) 0.58728(14) 0.0211(8) Uani 1 1 d . . . . .
H10A H 0.6486 0.3108 0.5514 0.025 Uiso 1 1 calc R U . . .
C101 C 0.62366(11) 0.28721(13) 0.66334(14) 0.0194(8) Uani 1 1 d . . . . .
C102 C 0.58819(10) 0.28580(13) 0.68819(13) 0.0181(8) Uani 1 1 d . . . . .
C103 C 0.73404(11) 0.29974(15) 0.59117(14) 0.0247(9) Uani 1 1 d . . . . .
C104 C 0.72166(12) 0.30904(16) 0.53287(14) 0.0295(9) Uani 1 1 d . . . . .
H10B H 0.7047 0.2792 0.5160 0.044 Uiso 1 1 calc R U . . .
H10C H 0.7476 0.3125 0.5193 0.044 Uiso 1 1 calc R U . . .
H10D H 0.7047 0.3414 0.5257 0.044 Uiso 1 1 calc R U . . .
C105 C 0.75991(12) 0.34589(16) 0.61692(16) 0.0354(10) Uani 1 1 d . . . . .
H10E H 0.7851 0.3506 0.6020 0.053 Uiso 1 1 calc R U . . .
H10F H 0.7692 0.3393 0.6543 0.053 Uiso 1 1 calc R U . . .
H10G H 0.7423 0.3778 0.6111 0.053 Uiso 1 1 calc R U . . .
C106 C 0.76055(12) 0.24895(17) 0.60067(16) 0.0373(10) Uani 1 1 d . . . . .
H10H H 0.7425 0.2190 0.5863 0.056 Uiso 1 1 calc R U . . .
H10I H 0.7713 0.2439 0.6381 0.056 Uiso 1 1 calc R U . . .
H10J H 0.7847 0.2516 0.5837 0.056 Uiso 1 1 calc R U . . .
C107 C 0.64854(11) 0.23403(14) 0.82170(13) 0.0215(8) Uani 1 1 d . . . . .
C108 C 0.62911(11) 0.18780(14) 0.83091(14) 0.0238(8) Uani 1 1 d . . . . .
H10K H 0.6076 0.1730 0.8040 0.029 Uiso 1 1 calc R U . . .
C109 C 0.64009(12) 0.16242(15) 0.87807(15) 0.0287(9) Uani 1 1 d . . . . .
H10L H 0.6260 0.1305 0.8829 0.034 Uiso 1 1 calc R U . . .
C110 C 0.67143(12) 0.18234(16) 0.91899(15) 0.0300(9) Uani 1 1 d . . . . .
C111 C 0.69170(12) 0.22906(16) 0.90924(15) 0.0301(9) Uani 1 1 d . . . . .
H11A H 0.7134 0.2440 0.9359 0.036 Uiso 1 1 calc R U . . .
C112 C 0.68062(11) 0.25366(15) 0.86151(14) 0.0264(9) Uani 1 1 d . . . . .
H11B H 0.6953 0.2848 0.8557 0.032 Uiso 1 1 calc R U . . .
C113 C 0.68490(13) 0.15496(17) 0.97177(15) 0.0362(10) Uani 1 1 d . . . . .
C114 C 0.65644(18) 0.10734(19) 0.97625(18) 0.0593(14) Uani 1 1 d . . . . .
H11C H 0.6573 0.0824 0.9482 0.089 Uiso 1 1 calc R U . . .
H11D H 0.6269 0.1192 0.9736 0.089 Uiso 1 1 calc R U . . .
H11E H 0.6669 0.0901 1.0099 0.089 Uiso 1 1 calc R U . . .
C115 C 0.68214(18) 0.1926(2) 1.01490(17) 0.0606(14) Uani 1 1 d . . . . .
H11F H 0.6921 0.1750 1.0485 0.091 Uiso 1 1 calc R U . . .
H11G H 0.6524 0.2039 1.0113 0.091 Uiso 1 1 calc R U . . .
H11H H 0.7002 0.2233 1.0130 0.091 Uiso 1 1 calc R U . . .
C116 C 0.72978(17) 0.1335(3) 0.9766(2) 0.085(2) Uani 1 1 d . . . . .
H11I H 0.7301 0.1095 0.9477 0.127 Uiso 1 1 calc R U . . .
H11J H 0.7386 0.1145 1.0096 0.127 Uiso 1 1 calc R U . . .
H11K H 0.7496 0.1627 0.9758 0.127 Uiso 1 1 calc R U . . .
C117 C 0.50060(10) 0.32959(14) 0.57004(13) 0.0190(8) Uani 1 1 d . . . . .
C118 C 0.47955(11) 0.30006(15) 0.52767(13) 0.0245(9) Uani 1 1 d . . . . .
H11L H 0.4921 0.2684 0.5190 0.029 Uiso 1 1 calc R U . . .
C119 C 0.44050(11) 0.31641(15) 0.49791(14) 0.0241(8) Uani 1 1 d . . . . .
H11M H 0.4267 0.2954 0.4693 0.029 Uiso 1 1 calc R U . . .
C120 C 0.42099(11) 0.36256(15) 0.50861(14) 0.0242(9) Uani 1 1 d . . . . .
C121 C 0.44354(11) 0.39324(15) 0.54975(14) 0.0262(9) Uani 1 1 d . . . . .
H12A H 0.4318 0.4258 0.5574 0.031 Uiso 1 1 calc R U . . .
C122 C 0.48264(11) 0.37708(14) 0.57957(14) 0.0229(8) Uani 1 1 d . . . . .
H12B H 0.4974 0.3989 0.6070 0.028 Uiso 1 1 calc R U . . .
C123 C 0.37753(12) 0.37804(15) 0.47581(15) 0.0289(9) Uani 1 1 d . . . . .
C124 C 0.38274(14) 0.39433(19) 0.42181(16) 0.0437(11) Uani 1 1 d . . . . .
H12C H 0.3546 0.4020 0.3996 0.066 Uiso 1 1 calc R U . . .
H12D H 0.3962 0.3656 0.4065 0.066 Uiso 1 1 calc R U . . .
H12E H 0.4008 0.4258 0.4247 0.066 Uiso 1 1 calc R U . . .
C125 C 0.35741(13) 0.42395(17) 0.49988(16) 0.0389(11) Uani 1 1 d . . . . .
H12F H 0.3287 0.4311 0.4788 0.058 Uiso 1 1 calc R U . . .
H12G H 0.3753 0.4554 0.5009 0.058 Uiso 1 1 calc R U . . .
H12H H 0.3554 0.4146 0.5353 0.058 Uiso 1 1 calc R U . . .
C126 C 0.34668(13) 0.33107(18) 0.47141(18) 0.0460(12) Uani 1 1 d . . . . .
H12I H 0.3185 0.3413 0.4507 0.069 Uiso 1 1 calc R U . . .
H12J H 0.3439 0.3204 0.5062 0.069 Uiso 1 1 calc R U . . .
H12K H 0.3579 0.3016 0.4545 0.069 Uiso 1 1 calc R U . . .
C48 C 0.89000(14) 0.25536(16) 0.5633(2) 0.0496(13) Uani 1 1 d D . . A 2
H48A H 0.8614 0.2604 0.5699 0.074 Uiso 1 1 calc R U . A 2
H48B H 0.8890 0.2275 0.5374 0.074 Uiso 1 1 calc R U . A 2
H48C H 0.9099 0.2453 0.5957 0.074 Uiso 1 1 calc R U . A 2
C49 C 0.8748(2) 0.3212(2) 0.4919(2) 0.086(2) Uani 1 1 d D U . B 2
H49A H 0.8460 0.3269 0.4977 0.129 Uiso 1 1 calc R U . B 2
H49B H 0.8849 0.3535 0.4783 0.129 Uiso 1 1 calc R U . B 2
H49C H 0.8740 0.2926 0.4667 0.129 Uiso 1 1 calc R U . B 2
C50 C 0.94940(16) 0.2977(2) 0.5330(2) 0.078(2) Uani 1 1 d D U . C 2
H50A H 0.9595 0.3303 0.5199 0.117 Uiso 1 1 calc R U . C 2
H50B H 0.9691 0.2875 0.5655 0.117 Uiso 1 1 calc R U . C 2
H50C H 0.9482 0.2697 0.5072 0.117 Uiso 1 1 calc R U . C 2
C58 C 0.7987(9) 0.5426(11) 0.2722(5) 0.107(5) Uani 0.280(8) 1 d D U P D 2
H58A H 0.8144 0.5651 0.2528 0.160 Uiso 0.280(8) 1 calc R U P D 2
H58B H 0.8065 0.5057 0.2685 0.160 Uiso 0.280(8) 1 calc R U P D 2
H58C H 0.7679 0.5471 0.2586 0.160 Uiso 0.280(8) 1 calc R U P D 2
C59 C 0.8548(5) 0.5287(7) 0.3469(9) 0.092(4) Uani 0.280(8) 1 d D U P D 2
H59A H 0.8752 0.5438 0.3283 0.138 Uiso 0.280(8) 1 calc R U P D 2
H59B H 0.8658 0.5331 0.3844 0.138 Uiso 0.280(8) 1 calc R U P D 2
H59C H 0.8510 0.4912 0.3387 0.138 Uiso 0.280(8) 1 calc R U P D 2
C60 C 0.8285(11) 0.6119(7) 0.3500(13) 0.059(5) Uani 0.280(8) 1 d D U P D 2
H60A H 0.8419 0.6285 0.3241 0.088 Uiso 0.280(8) 1 calc R U P D 2
H60B H 0.8053 0.6344 0.3562 0.088 Uiso 0.280(8) 1 calc R U P D 2
H60C H 0.8499 0.6073 0.3826 0.088 Uiso 0.280(8) 1 calc R U P D 2
C62 C 0.4897(2) 0.4164(2) 0.3553(3) 0.063(2) Uani 0.776(6) 1 d D U P E 2
H62A H 0.4831 0.4295 0.3876 0.094 Uiso 0.776(6) 1 calc R U P E 2
H62B H 0.5037 0.4441 0.3395 0.094 Uiso 0.776(6) 1 calc R U P E 2
H62C H 0.4631 0.4059 0.3312 0.094 Uiso 0.776(6) 1 calc R U P E 2
C63 C 0.49581(18) 0.3254(2) 0.3901(2) 0.0448(16) Uani 0.776(6) 1 d D U P E 2
H63A H 0.5146 0.2947 0.3980 0.067 Uiso 0.776(6) 1 calc R U P E 2
H63B H 0.4883 0.3380 0.4221 0.067 Uiso 0.776(6) 1 calc R U P E 2
H63C H 0.4697 0.3156 0.3648 0.067 Uiso 0.776(6) 1 calc R U P E 2
C64 C 0.5295(2) 0.3485(3) 0.3181(2) 0.0544(19) Uani 0.776(6) 1 d D U P E 2
H64A H 0.5486 0.3180 0.3264 0.082 Uiso 0.776(6) 1 calc R U P E 2
H64B H 0.5031 0.3378 0.2938 0.082 Uiso 0.776(6) 1 calc R U P E 2
H64C H 0.5437 0.3760 0.3021 0.082 Uiso 0.776(6) 1 calc R U P E 2
C58A C 0.7760(3) 0.5842(5) 0.2865(3) 0.116(4) Uani 0.720(8) 1 d D U P D -2
H58D H 0.7579 0.6072 0.3023 0.174 Uiso 0.720(8) 1 calc R U P D -2
H58E H 0.7901 0.6050 0.2640 0.174 Uiso 0.720(8) 1 calc R U P D -2
H58F H 0.7582 0.5569 0.2659 0.174 Uiso 0.720(8) 1 calc R U P D -2
C59A C 0.8347(3) 0.5250(3) 0.3009(4) 0.088(3) Uani 0.720(8) 1 d D U P D -2
H59D H 0.8157 0.4987 0.2805 0.132 Uiso 0.720(8) 1 calc R U P D -2
H59E H 0.8470 0.5472 0.2775 0.132 Uiso 0.720(8) 1 calc R U P D -2
H59F H 0.8578 0.5071 0.3254 0.132 Uiso 0.720(8) 1 calc R U P D -2
C60A C 0.8389(4) 0.5982(3) 0.3612(4) 0.054(3) Uani 0.720(8) 1 d D U P D -2
H60D H 0.8223 0.6199 0.3803 0.081 Uiso 0.720(8) 1 calc R U P D -2
H60E H 0.8620 0.5804 0.3859 0.081 Uiso 0.720(8) 1 calc R U P D -2
H60F H 0.8512 0.6206 0.3380 0.081 Uiso 0.720(8) 1 calc R U P D -2
C62A C 0.4776(4) 0.3684(10) 0.3859(8) 0.062(4) Uani 0.224(6) 1 d D U P E -2
H62D H 0.4759 0.3998 0.4070 0.093 Uiso 0.224(6) 1 calc R U P E -2
H62E H 0.4533 0.3680 0.3558 0.093 Uiso 0.224(6) 1 calc R U P E -2
H62F H 0.4768 0.3368 0.4069 0.093 Uiso 0.224(6) 1 calc R U P E -2
C63A C 0.5259(7) 0.3233(6) 0.3342(8) 0.048(4) Uani 0.224(6) 1 d D U P E -2
H63D H 0.5533 0.3273 0.3241 0.073 Uiso 0.224(6) 1 calc R U P E -2
H63E H 0.5261 0.2907 0.3541 0.073 Uiso 0.224(6) 1 calc R U P E -2
H63F H 0.5027 0.3219 0.3030 0.073 Uiso 0.224(6) 1 calc R U P E -2
C64A C 0.5115(7) 0.4189(7) 0.3249(8) 0.052(4) Uiso 0.224(6) 1 d D U P E -2
H64D H 0.5066 0.4515 0.3425 0.079 Uiso 0.224(6) 1 calc R U P E -2
H64E H 0.5369 0.4228 0.3103 0.079 Uiso 0.224(6) 1 calc R U P E -2
H64F H 0.4865 0.4114 0.2968 0.079 Uiso 0.224(6) 1 calc R U P E -2
O1S O 1.0466(3) 0.3712(3) 0.6682(3) 0.083(2) Uani 0.5 1 d D . P . .
C1S C 1.0454(3) 0.4159(5) 0.6938(4) 0.076(4) Uani 0.5 1 d D . P . .
O2S O 0.04107(16) 0.3813(2) 0.5672(3) 0.0567(19) Uani 0.5 1 d . . P . .
C2S C 0.0615(2) 0.3409(3) 0.5460(3) 0.0291(18) Uani 0.5 1 d . . P . .
C3S C 1.0161(5) 0.3014(6) 0.7159(6) 0.026(3) Uiso 0.25 1 d . . P . .
O3S O 0.9726(4) 0.3064(5) 0.6901(5) 0.053(3) Uiso 0.25 1 d . . P . .
O4SA O 1.0204(3) 0.5327(4) 1.0283(4) 0.063(3) Uiso 0.324(2) 1 d D . P . .
C4S C 1.0539(3) 0.5126(3) 1.0209(3) 0.040(2) Uiso 0.5 1 d D . P . .
O4SB O 1.0903(5) 0.4902(7) 1.0389(7) 0.063(3) Uiso 0.176(2) 1 d D . P . .
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'
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
C2 C1 C30 117.0(3) . .
C2 C1 C37 120.0(3) . .
C30 C1 C37 122.9(3) . .
C3 C2 C1 123.5(3) . .
C3 C2 H2A 118.3 . .
C1 C2 H2A 118.3 . .
C2 C3 C31 119.1(3) . .
C2 C3 C4 122.9(3) . .
C31 C3 C4 117.8(3) . .
C5 C4 C3 122.9(3) . .
C5 C4 H4A 118.6 . .
C3 C4 H4A 118.6 . .
C4 C5 C6 120.4(3) . .
C4 C5 C41 118.3(3) . .
C6 C5 C41 120.9(3) . .
C7 C6 C32 118.1(3) . .
C7 C6 C5 123.8(3) . .
C32 C6 C5 118.1(3) . .
C33 C7 C8 116.7(3) . .
C33 C7 C6 118.5(3) . .
C8 C7 C6 124.7(3) . .
C9 C8 C7 123.0(3) . .
C9 C8 H8A 118.5 . .
C7 C8 H8A 118.5 . .
C8 C9 C10 121.5(3) . .
C8 C9 H9A 119.3 . .
C10 C9 H9A 119.3 . .
C34 C10 C11 119.6(3) . .
C34 C10 C9 117.5(3) . .
C11 C10 C9 122.8(3) . .
C35 C11 C10 118.3(3) . .
C35 C11 C12 118.6(3) . .
C10 C11 C12 123.1(3) . .
C13 C12 C11 120.0(3) . .
C13 C12 C51 115.4(3) . .
C11 C12 C51 123.3(3) . .
C12 C13 C14 122.4(3) . .
C12 C13 H13A 118.8 . .
C14 C13 H13A 118.8 . .
C15 C14 C36 119.6(3) . .
C15 C14 C13 122.2(3) . .
C36 C14 C13 117.8(3) . .
C16 C15 C14 123.1(3) . .
C16 C15 H15A 118.5 . .
C14 C15 H15A 118.5 . .
C15 C16 C17 116.9(3) . .
C15 C16 C61 122.6(3) . .
C17 C16 C61 120.5(3) . .
C18 C17 C16 122.3(3) . .
C18 C17 H17A 118.8 . .
C16 C17 H17A 118.8 . .
C17 C18 C36 119.9(3) . .
C17 C18 C19 121.9(3) . .
C36 C18 C19 118.1(3) . .
C20 C19 C18 122.7(3) . .
C20 C19 H19A 118.7 . .
C18 C19 H19A 118.7 . .
C19 C20 C21 119.9(3) . .
C19 C20 C65 117.2(3) . .
C21 C20 C65 122.6(3) . .
C22 C21 C35 118.5(3) . .
C22 C21 C20 123.6(3) . .
C35 C21 C20 117.8(3) . .
C34 C22 C21 119.5(3) . .
C34 C22 C23 117.4(3) . .
C21 C22 C23 123.1(3) . .
C24 C23 C22 121.4(3) . .
C24 C23 H23A 119.3 . .
C22 C23 H23A 119.3 . .
C23 C24 C25 122.7(3) . .
C23 C24 H24A 118.6 . .
C25 C24 H24A 118.6 . .
C33 C25 C24 117.3(3) . .
C33 C25 C26 119.0(3) . .
C24 C25 C26 123.7(3) . .
C32 C26 C25 118.0(3) . .
C32 C26 C27 118.2(3) . .
C25 C26 C27 123.7(3) . .
C28 C27 C26 119.8(3) . .
C28 C27 C75 117.5(3) . .
C26 C27 C75 122.5(3) . .
C27 C28 C29 122.8(3) . .
C27 C28 H28A 118.6 . .
C29 C28 H28A 118.6 . .
C30 C29 C31 119.9(3) . .
C30 C29 C28 121.8(3) . .
C31 C29 C28 118.2(3) . .
C1 C30 C29 121.8(3) . .
C1 C30 H30A 119.1 . .
C29 C30 H30A 119.1 . .
C3 C31 C29 118.7(3) . .
C3 C31 C32 120.9(3) . .
C29 C31 C32 120.4(3) . .
C26 C32 C6 120.9(3) . .
C26 C32 C31 119.6(3) . .
C6 C32 C31 119.4(3) . .
C7 C33 C25 120.6(3) . .
C7 C33 C34 119.9(3) . .
C25 C33 C34 119.5(3) . .
C10 C34 C22 120.4(3) . .
C10 C34 C33 119.6(3) . .
C22 C34 C33 120.0(3) . .
C36 C35 C11 119.4(3) . .
C36 C35 C21 119.8(3) . .
C11 C35 C21 120.7(3) . .
C14 C36 C18 118.2(3) . .
C14 C36 C35 121.0(3) . .
C18 C36 C35 120.7(3) . .
C39 C37 C40 108.4(3) . .
C39 C37 C1 109.9(3) . .
C40 C37 C1 112.2(3) . .
C39 C37 C38 109.4(3) . .
C40 C37 C38 108.4(3) . .
C1 C37 C38 108.4(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 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C46 118.2(3) . .
C42 C41 C5 119.2(3) . .
C46 C41 C5 122.5(3) . .
C43 C42 C41 120.5(3) . .
C43 C42 H42A 119.7 . .
C41 C42 H42A 119.7 . .
C42 C43 C44 121.7(4) . .
C42 C43 H43A 119.2 . .
C44 C43 H43A 119.2 . .
C45 C44 C43 116.9(4) . .
C45 C44 C47 121.5(3) . .
C43 C44 C47 121.4(3) . .
C44 C45 C46 122.3(4) . .
C44 C45 H45A 118.9 . .
C46 C45 H45A 118.9 . .
C45 C46 C41 120.2(4) . .
C45 C46 H46A 119.9 . .
C41 C46 H46A 119.9 . .
C50 C47 C48 108.6(4) . .
C50 C47 C49 108.5(4) . .
C48 C47 C49 109.5(4) . .
C50 C47 C44 110.2(3) . .
C48 C47 C44 112.1(3) . .
C49 C47 C44 107.8(4) . .
C52 C51 C56 118.0(3) . .
C52 C51 C12 123.5(4) . .
C56 C51 C12 118.0(3) . .
C51 C52 C53 120.5(4) . .
C51 C52 H52A 119.8 . .
C53 C52 H52A 119.8 . .
C52 C53 C54 122.4(4) . .
C52 C53 H53A 118.8 . .
C54 C53 H53A 118.8 . .
C55 C54 C53 115.8(4) . .
C55 C54 C57 119.2(5) . .
C53 C54 C57 124.8(4) . .
C56 C55 C54 122.4(4) . .
C56 C55 H55A 118.8 . .
C54 C55 H55A 118.8 . .
C55 C56 C51 121.0(4) . .
C55 C56 H56A 119.5 . .
C51 C56 H56A 119.5 . .
C59A C57 C60A 110.0(7) . .
C59A C57 C54 112.6(5) . .
C60A C57 C54 110.2(7) . .
C59A C57 C58 51.6(11) . .
C60A C57 C58 134.8(11) . .
C54 C57 C58 115.0(9) . .
C59A C57 C58A 103.7(6) . .
C60A C57 C58A 111.1(7) . .
C54 C57 C58A 109.1(5) . .
C58 C57 C58A 53.4(12) . .
C59A C57 C60 118.7(17) . .
C60A C57 C60 19.9(12) . .
C54 C57 C60 117.5(16) . .
C58 C57 C60 124.0(16) . .
C58A C57 C60 91.3(12) . .
C59A C57 C59 47.9(8) . .
C60A C57 C59 76.0(9) . .
C54 C57 C59 95.2(9) . .
C58 C57 C59 99.6(13) . .
C58A C57 C59 149.2(9) . .
C60 C57 C59 93.9(13) . .
C63A C61 C62 131.3(10) . .
C63A C61 C64 30.4(8) . .
C62 C61 C64 110.4(5) . .
C63A C61 C62A 115.2(11) . .
C62 C61 C62A 62.0(9) . .
C64 C61 C62A 130.8(9) . .
C63A C61 C16 114.3(9) . .
C62 C61 C16 108.3(4) . .
C64 C61 C16 112.8(4) . .
C62A C61 C16 115.6(9) . .
C63A C61 C63 78.9(9) . .
C62 C61 C63 108.8(4) . .
C64 C61 C63 107.5(4) . .
C62A C61 C63 47.6(9) . .
C16 C61 C63 109.0(3) . .
C63A C61 C64A 102.5(11) . .
C62 C61 C64A 43.3(7) . .
C64 C61 C64A 73.4(8) . .
C62A C61 C64A 103.0(11) . .
C16 C61 C64A 103.7(8) . .
C63 C61 C64A 143.3(8) . .
C66 C65 C70 117.6(3) . .
C66 C65 C20 120.6(3) . .
C70 C65 C20 121.7(3) . .
C67 C66 C65 121.6(3) . .
C67 C66 H66A 119.2 . .
C65 C66 H66A 119.2 . .
C66 C67 C68 121.1(4) . .
C66 C67 H67A 119.5 . .
C68 C67 H67A 119.5 . .
C69 C68 C67 117.3(3) . .
C69 C68 C71 119.9(3) . .
C67 C68 C71 122.8(4) . .
C68 C69 C70 121.5(3) . .
C68 C69 H69A 119.3 . .
C70 C69 H69A 119.3 . .
C65 C70 C69 120.9(4) . .
C65 C70 H70A 119.6 . .
C69 C70 H70A 119.6 . .
C73 C71 C72 108.3(3) . .
C73 C71 C68 112.1(3) . .
C72 C71 C68 110.2(3) . .
C73 C71 C74 108.5(4) . .
C72 C71 C74 109.9(4) . .
C68 C71 C74 107.8(3) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C71 C74 H74A 109.5 . .
C71 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C71 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C80 C75 C76 118.4(3) . .
C80 C75 C27 121.1(3) . .
C76 C75 C27 120.4(3) . .
C77 C76 C75 120.3(3) . .
C77 C76 H76A 119.9 . .
C75 C76 H76A 119.9 . .
C76 C77 C78 122.5(3) . .
C76 C77 H77A 118.7 . .
C78 C77 H77A 118.7 . .
C79 C78 C77 116.3(3) . .
C79 C78 C81 123.5(3) . .
C77 C78 C81 120.3(3) . .
C80 C79 C78 122.1(4) . .
C80 C79 H79A 119.0 . .
C78 C79 H79A 119.0 . .
C79 C80 C75 120.4(3) . .
C79 C80 H80A 119.8 . .
C75 C80 H80A 119.8 . .
C83 C81 C84 108.3(4) . .
C83 C81 C82 108.6(4) . .
C84 C81 C82 109.4(4) . .
C83 C81 C78 112.6(3) . .
C84 C81 C78 108.8(3) . .
C82 C81 C78 109.0(4) . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C81 C83 H83A 109.5 . .
C81 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C81 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C81 C84 H84A 109.5 . .
C81 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C81 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C100 C85 C86 117.5(3) . .
C100 C85 C103 122.7(3) . .
C86 C85 C103 119.8(3) . .
C85 C86 C87 122.2(3) . .
C85 C86 H86A 118.9 . .
C87 C86 H86A 118.9 . .
C86 C87 C88 121.7(3) . .
C86 C87 C101 120.0(3) . .
C88 C87 C101 118.3(3) . .
C89 C88 C87 122.7(3) . .
C89 C88 H88A 118.6 . .
C87 C88 H88A 118.6 . .
C88 C89 C90 120.0(3) . .
C88 C89 C107 115.9(3) . .
C90 C89 C107 123.8(3) . .
C91 C90 C102 118.0(3) . .
C91 C90 C89 123.9(3) . .
C102 C90 C89 118.0(3) . .
C94 C91 C90 120.5(3) . .
C94 C91 C92 116.8(3) . .
C90 C91 C92 122.6(3) . .
C93 C92 C91 123.0(3) . .
C93 C92 H92A 118.5 . .
C91 C92 H92A 118.5 . .
C92 C93 C95 122.6(3) . 2_656
C92 C93 H93A 118.7 . .
C95 C93 H93A 118.7 2_656 .
C91 C94 C95 120.1(3) . .
C91 C94 C94 120.2(4) . 2_656
C95 C94 C94 119.7(4) . 2_656
C94 C95 C93 116.9(3) . 2_656
C94 C95 C96 119.4(3) . .
C93 C95 C96 123.7(3) 2_656 .
C95 C96 C102 118.7(3) . .
C95 C96 C97 123.4(3) . .
C102 C96 C97 117.9(3) . .
C98 C97 C96 120.3(3) . .
C98 C97 C117 115.9(3) . .
C96 C97 C117 123.7(3) . .
C97 C98 C99 123.0(3) . .
C97 C98 H98A 118.5 . .
C99 C98 H98A 118.5 . .
C100 C99 C101 120.3(3) . .
C100 C99 C98 121.6(3) . .
C101 C99 C98 118.0(3) . .
C85 C100 C99 122.1(3) . .
C85 C100 H10A 119.0 . .
C99 C100 H10A 119.0 . .
C99 C101 C87 118.0(3) . .
C99 C101 C102 121.3(3) . .
C87 C101 C102 120.7(3) . .
C90 C102 C96 120.9(3) . .
C90 C102 C101 119.7(3) . .
C96 C102 C101 119.3(3) . .
C105 C103 C104 109.2(3) . .
C105 C103 C106 110.6(3) . .
C104 C103 C106 107.9(3) . .
C105 C103 C85 107.9(3) . .
C104 C103 C85 112.4(3) . .
C106 C103 C85 109.0(3) . .
C103 C104 H10B 109.5 . .
C103 C104 H10C 109.5 . .
H10B C104 H10C 109.5 . .
C103 C104 H10D 109.5 . .
H10B C104 H10D 109.5 . .
H10C C104 H10D 109.5 . .
C103 C105 H10E 109.5 . .
C103 C105 H10F 109.5 . .
H10E C105 H10F 109.5 . .
C103 C105 H10G 109.5 . .
H10E C105 H10G 109.5 . .
H10F C105 H10G 109.5 . .
C103 C106 H10H 109.5 . .
C103 C106 H10I 109.5 . .
H10H C106 H10I 109.5 . .
C103 C106 H10J 109.5 . .
H10H C106 H10J 109.5 . .
H10I C106 H10J 109.5 . .
C108 C107 C112 117.4(3) . .
C108 C107 C89 121.1(3) . .
C112 C107 C89 121.2(3) . .
C109 C108 C107 121.7(4) . .
C109 C108 H10K 119.2 . .
C107 C108 H10K 119.2 . .
C108 C109 C110 121.7(4) . .
C108 C109 H10L 119.2 . .
C110 C109 H10L 119.2 . .
C109 C110 C111 116.6(3) . .
C109 C110 C113 123.2(4) . .
C111 C110 C113 120.2(4) . .
C112 C111 C110 121.0(4) . .
C112 C111 H11A 119.5 . .
C110 C111 H11A 119.5 . .
C111 C112 C107 121.6(4) . .
C111 C112 H11B 119.2 . .
C107 C112 H11B 119.2 . .
C115 C113 C116 112.2(4) . .
C115 C113 C110 110.3(3) . .
C116 C113 C110 108.1(3) . .
C115 C113 C114 107.9(4) . .
C116 C113 C114 106.2(4) . .
C110 C113 C114 112.1(4) . .
C113 C114 H11C 109.5 . .
C113 C114 H11D 109.5 . .
H11C C114 H11D 109.5 . .
C113 C114 H11E 109.5 . .
H11C C114 H11E 109.5 . .
H11D C114 H11E 109.5 . .
C113 C115 H11F 109.5 . .
C113 C115 H11G 109.5 . .
H11F C115 H11G 109.5 . .
C113 C115 H11H 109.5 . .
H11F C115 H11H 109.5 . .
H11G C115 H11H 109.5 . .
C113 C116 H11I 109.5 . .
C113 C116 H11J 109.5 . .
H11I C116 H11J 109.5 . .
C113 C116 H11K 109.5 . .
H11I C116 H11K 109.5 . .
H11J C116 H11K 109.5 . .
C122 C117 C118 118.0(3) . .
C122 C117 C97 121.4(3) . .
C118 C117 C97 120.6(3) . .
C119 C118 C117 120.6(3) . .
C119 C118 H11L 119.7 . .
C117 C118 H11L 119.7 . .
C118 C119 C120 122.0(3) . .
C118 C119 H11M 119.0 . .
C120 C119 H11M 119.0 . .
C119 C120 C121 116.8(3) . .
C119 C120 C123 120.0(3) . .
C121 C120 C123 123.2(3) . .
C122 C121 C120 121.4(3) . .
C122 C121 H12A 119.3 . .
C120 C121 H12A 119.3 . .
C117 C122 C121 121.0(3) . .
C117 C122 H12B 119.5 . .
C121 C122 H12B 119.5 . .
C120 C123 C124 108.9(3) . .
C120 C123 C125 112.2(3) . .
C124 C123 C125 108.8(3) . .
C120 C123 C126 109.5(3) . .
C124 C123 C126 110.0(4) . .
C125 C123 C126 107.4(3) . .
C123 C124 H12C 109.5 . .
C123 C124 H12D 109.5 . .
H12C C124 H12D 109.5 . .
C123 C124 H12E 109.5 . .
H12C C124 H12E 109.5 . .
H12D C124 H12E 109.5 . .
C123 C125 H12F 109.5 . .
C123 C125 H12G 109.5 . .
H12F C125 H12G 109.5 . .
C123 C125 H12H 109.5 . .
H12F C125 H12H 109.5 . .
H12G C125 H12H 109.5 . .
C123 C126 H12I 109.5 . .
C123 C126 H12J 109.5 . .
H12I C126 H12J 109.5 . .
C123 C126 H12K 109.5 . .
H12I C126 H12K 109.5 . .
H12J C126 H12K 109.5 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C59A C58 C58A 123.6(11) . .
C59A C58 C57 61.8(7) . .
C58A C58 C57 63.9(9) . .
C59A C58 H58A 90.8 . .
C58A C58 H58A 93.4 . .
C57 C58 H58A 109.5 . .
C59A C58 H58B 61.3 . .
C58A C58 H58B 156.9 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C59A C58 H58C 159.7 . .
C58A C58 H58C 57.4 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C59A C59 C57 61.2(7) . .
C59A C59 C60A 99.3(10) . .
C57 C59 C60A 50.0(6) . .
C59A C59 H59A 78.4 . .
C57 C59 H59A 109.5 . .
C60A C59 H59A 88.5 . .
C59A C59 H59B 170.0 . .
C57 C59 H59B 109.5 . .
C60A C59 H59B 75.3 . .
H59A C59 H59B 109.5 . .
C59A C59 H59C 72.4 . .
C57 C59 H59C 109.5 . .
C60A C59 H59C 157.6 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C60A C60 C57 75.4(17) . .
C60A C60 H60A 110.8 . .
C57 C60 H60A 109.5 . .
C60A C60 H60B 134.7 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C60A C60 H60C 36.3 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C64A C62 C61 75.4(10) . .
C64A C62 C62A 130.5(12) . .
C61 C62 C62A 59.2(5) . .
C64A C62 H62A 148.0 . .
C61 C62 H62A 109.5 . .
C62A C62 H62A 72.0 . .
C64A C62 H62B 43.1 . .
C61 C62 H62B 109.5 . .
C62A C62 H62B 167.4 . .
H62A C62 H62B 109.5 . .
C64A C62 H62C 97.7 . .
C61 C62 H62C 109.5 . .
C62A C62 H62C 81.0 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C62A C63 C61 65.2(6) . .
C62A C63 C63A 105.2(9) . .
C61 C63 C63A 49.8(5) . .
C62A C63 H63A 169.2 . .
C61 C63 H63A 109.5 . .
C63A C63 H63A 75.7 . .
C62A C63 H63B 65.6 . .
C61 C63 H63B 109.5 . .
C63A C63 H63B 157.5 . .
H63A C63 H63B 109.5 . .
C62A C63 H63C 81.4 . .
C61 C63 H63C 109.5 . .
C63A C63 H63C 88.2 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C63A C64 C61 74.5(9) . .
C63A C64 C64A 128.6(12) . .
C61 C64 C64A 57.0(7) . .
C63A C64 H64A 53.3 . .
C61 C64 H64A 109.5 . .
C64A C64 H64A 155.4 . .
C63A C64 H64B 85.3 . .
C61 C64 H64B 109.5 . .
C64A C64 H64B 94.9 . .
H64A C64 H64B 109.5 . .
C63A C64 H64C 161.3 . .
C61 C64 H64C 109.5 . .
C64A C64 H64C 63.2 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C58 C58A C57 62.7(7) . .
C58 C58A H58D 165.9 . .
C57 C58A H58D 109.5 . .
C58 C58A H58E 84.5 . .
C57 C58A H58E 109.5 . .
H58D C58A H58E 109.5 . .
C58 C58A H58F 65.5 . .
C57 C58A H58F 109.5 . .
H58D C58A H58F 109.5 . .
H58E C58A H58F 109.5 . .
C59 C59A C58 137.3(14) . .
C59 C59A C57 70.8(8) . .
C58 C59A C57 66.5(9) . .
C59 C59A H59D 135.4 . .
C58 C59A H59D 63.5 . .
C57 C59A H59D 109.5 . .
C59 C59A H59E 112.1 . .
C58 C59A H59E 82.2 . .
C57 C59A H59E 109.5 . .
H59D C59A H59E 109.5 . .
C59 C59A H59F 40.6 . .
C58 C59A H59F 168.2 . .
C57 C59A H59F 109.5 . .
H59D C59A H59F 109.5 . .
H59E C59A H59F 109.5 . .
C60 C60A C57 85(2) . .
C60 C60A C59 132(3) . .
C57 C60A C59 54.1(6) . .
C60 C60A H60D 64.2 . .
C57 C60A H60D 109.5 . .
C59 C60A H60D 145.7 . .
C60 C60A H60E 165.8 . .
C57 C60A H60E 109.5 . .
C59 C60A H60E 60.5 . .
H60D C60A H60E 109.5 . .
C60 C60A H60F 63.7 . .
C57 C60A H60F 109.5 . .
C59 C60A H60F 104.6 . .
H60D C60A H60F 109.5 . .
H60E C60A H60F 109.5 . .
C63 C62A C61 67.2(6) . .
C63 C62A C62 125.0(7) . .
C61 C62A C62 58.8(5) . .
C63 C62A H62D 139.0 . .
C61 C62A H62D 109.5 . .
C62 C62A H62D 73.1 . .
C63 C62A H62E 109.8 . .
C61 C62A H62E 109.5 . .
C62 C62A H62E 80.4 . .
H62D C62A H62E 109.5 . .
C63 C62A H62F 45.0 . .
C61 C62A H62F 109.5 . .
C62 C62A H62F 167.4 . .
H62D C62A H62F 109.5 . .
H62E C62A H62F 109.5 . .
C64 C63A C61 75.1(9) . .
C64 C63A C63 123.2(12) . .
C61 C63A C63 51.3(5) . .
C64 C63A H63D 61.2 . .
C61 C63A H63D 109.5 . .
C63 C63A H63D 146.7 . .
C64 C63A H63E 170.7 . .
C61 C63A H63E 109.5 . .
C63 C63A H63E 64.0 . .
H63D C63A H63E 109.5 . .
C64 C63A H63F 75.7 . .
C61 C63A H63F 109.5 . .
C63 C63A H63F 103.1 . .
H63D C63A H63F 109.5 . .
H63E C63A H63F 109.5 . .
C62 C64A C61 61.3(9) . .
C62 C64A C64 104.6(12) . .
C61 C64A C64 49.5(5) . .
C62 C64A H64D 62.6 . .
C61 C64A H64D 109.5 . .
C64 C64A H64D 157.6 . .
C62 C64A H64E 160.8 . .
C61 C64A H64E 109.5 . .
C64 C64A H64E 76.3 . .
H64D C64A H64E 109.5 . .
C62 C64A H64F 89.7 . .
C61 C64A H64F 109.5 . .
C64 C64A H64F 87.8 . .
H64D C64A H64F 109.5 . .
H64E C64A H64F 109.5 . .
O4SB C4S O4SA 149.9(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.390(5) .
C1 C30 1.392(5) .
C1 C37 1.528(5) .
C2 C3 1.384(5) .
C2 H2A 0.9500 .
C3 C31 1.409(5) .
C3 C4 1.426(5) .
C4 C5 1.361(5) .
C4 H4A 0.9500 .
C5 C6 1.443(5) .
C5 C41 1.494(5) .
C6 C7 1.420(5) .
C6 C32 1.435(5) .
C7 C33 1.419(5) .
C7 C8 1.420(5) .
C8 C9 1.352(5) .
C8 H8A 0.9500 .
C9 C10 1.430(5) .
C9 H9A 0.9500 .
C10 C34 1.418(5) .
C10 C11 1.429(5) .
C11 C35 1.424(5) .
C11 C12 1.441(5) .
C12 C13 1.357(5) .
C12 C51 1.488(5) .
C13 C14 1.428(5) .
C13 H13A 0.9500 .
C14 C15 1.393(5) .
C14 C36 1.410(5) .
C15 C16 1.386(5) .
C15 H15A 0.9500 .
C16 C17 1.396(5) .
C16 C61 1.533(5) .
C17 C18 1.394(5) .
C17 H17A 0.9500 .
C18 C36 1.418(5) .
C18 C19 1.427(5) .
C19 C20 1.360(5) .
C19 H19A 0.9500 .
C20 C21 1.461(5) .
C20 C65 1.475(5) .
C21 C22 1.422(5) .
C21 C35 1.440(5) .
C22 C34 1.420(5) .
C22 C23 1.431(5) .
C23 C24 1.358(5) .
C23 H23A 0.9500 .
C24 C25 1.425(5) .
C24 H24A 0.9500 .
C25 C33 1.421(5) .
C25 C26 1.425(5) .
C26 C32 1.417(5) .
C26 C27 1.459(5) .
C27 C28 1.357(5) .
C27 C75 1.496(5) .
C28 C29 1.421(5) .
C28 H28A 0.9500 .
C29 C30 1.399(5) .
C29 C31 1.413(5) .
C30 H30A 0.9500 .
C31 C32 1.438(5) .
C33 C34 1.445(5) .
C35 C36 1.422(5) .
C37 C39 1.517(5) .
C37 C40 1.525(5) .
C37 C38 1.540(5) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.388(5) .
C41 C46 1.391(5) .
C42 C43 1.383(5) .
C42 H42A 0.9500 .
C43 C44 1.393(5) .
C43 H43A 0.9500 .
C44 C45 1.380(5) .
C44 C47 1.540(5) .
C45 C46 1.382(5) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C47 C50 1.520(5) .
C47 C48 1.521(5) .
C47 C49 1.523(5) .
C51 C52 1.381(5) .
C51 C56 1.386(5) .
C52 C53 1.384(6) .
C52 H52A 0.9500 .
C53 C54 1.398(7) .
C53 H53A 0.9500 .
C54 C55 1.385(6) .
C54 C57 1.523(6) .
C55 C56 1.376(5) .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
C57 C59A 1.471(7) .
C57 C60A 1.498(7) .
C57 C58 1.530(12) .
C57 C58A 1.547(7) .
C57 C60 1.542(12) .
C57 C59 1.585(12) .
C61 C63A 1.504(9) .
C61 C62 1.508(6) .
C61 C64 1.509(7) .
C61 C62A 1.515(9) .
C61 C63 1.539(5) .
C61 C64A 1.664(19) .
C65 C66 1.389(5) .
C65 C70 1.388(5) .
C66 C67 1.381(5) .
C66 H66A 0.9500 .
C67 C68 1.396(5) .
C67 H67A 0.9500 .
C68 C69 1.390(5) .
C68 C71 1.531(5) .
C69 C70 1.392(5) .
C69 H69A 0.9500 .
C70 H70A 0.9500 .
C71 C73 1.524(6) .
C71 C72 1.528(6) .
C71 C74 1.540(6) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C80 1.388(5) .
C75 C76 1.398(5) .
C76 C77 1.372(5) .
C76 H76A 0.9500 .
C77 C78 1.395(5) .
C77 H77A 0.9500 .
C78 C79 1.398(5) .
C78 C81 1.530(5) .
C79 C80 1.383(5) .
C79 H79A 0.9500 .
C80 H80A 0.9500 .
C81 C83 1.519(6) .
C81 C84 1.524(6) .
C81 C82 1.536(6) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 C100 1.386(5) .
C85 C86 1.394(5) .
C85 C103 1.541(4) .
C86 C87 1.396(4) .
C86 H86A 0.9500 .
C87 C88 1.415(5) .
C87 C101 1.416(5) .
C88 C89 1.369(4) .
C88 H88A 0.9500 .
C89 C90 1.457(5) .
C89 C107 1.485(5) .
C90 C91 1.425(4) .
C90 C102 1.429(5) .
C91 C94 1.414(5) .
C91 C92 1.426(5) .
C92 C93 1.344(5) .
C92 H92A 0.9500 .
C93 C95 1.426(5) 2_656
C93 H93A 0.9500 .
C94 C95 1.424(5) .
C94 C94 1.463(6) 2_656
C95 C93 1.426(5) 2_656
C95 C96 1.430(4) .
C96 C102 1.432(5) .
C96 C97 1.455(5) .
C97 C98 1.358(4) .
C97 C117 1.488(5) .
C98 C99 1.416(5) .
C98 H98A 0.9500 .
C99 C100 1.402(4) .
C99 C101 1.404(5) .
C100 H10A 0.9500 .
C101 C102 1.434(4) .
C103 C105 1.508(5) .
C103 C104 1.519(5) .
C103 C106 1.535(5) .
C104 H10B 0.9800 .
C104 H10C 0.9800 .
C104 H10D 0.9800 .
C105 H10E 0.9800 .
C105 H10F 0.9800 .
C105 H10G 0.9800 .
C106 H10H 0.9800 .
C106 H10I 0.9800 .
C106 H10J 0.9800 .
C107 C108 1.377(5) .
C107 C112 1.388(5) .
C108 C109 1.376(5) .
C108 H10K 0.9500 .
C109 C110 1.396(5) .
C109 H10L 0.9500 .
C110 C111 1.404(5) .
C110 C113 1.530(5) .
C111 C112 1.380(5) .
C111 H11A 0.9500 .
C112 H11B 0.9500 .
C113 C115 1.504(6) .
C113 C116 1.517(6) .
C113 C114 1.536(6) .
C114 H11C 0.9800 .
C114 H11D 0.9800 .
C114 H11E 0.9800 .
C115 H11F 0.9800 .
C115 H11G 0.9800 .
C115 H11H 0.9800 .
C116 H11I 0.9800 .
C116 H11J 0.9800 .
C116 H11K 0.9800 .
C117 C122 1.384(5) .
C117 C118 1.390(5) .
C118 C119 1.385(5) .
C118 H11L 0.9500 .
C119 C120 1.387(5) .
C119 H11M 0.9500 .
C120 C121 1.400(5) .
C120 C123 1.519(5) .
C121 C122 1.385(5) .
C121 H12A 0.9500 .
C122 H12B 0.9500 .
C123 C124 1.528(5) .
C123 C125 1.537(5) .
C123 C126 1.538(6) .
C124 H12C 0.9800 .
C124 H12D 0.9800 .
C124 H12E 0.9800 .
C125 H12F 0.9800 .
C125 H12G 0.9800 .
C125 H12H 0.9800 .
C126 H12I 0.9800 .
C126 H12J 0.9800 .
C126 H12K 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C58 C59A 1.31(3) .
C58 C58A 1.38(3) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C59A 1.245(19) .
C59 C60A 1.90(2) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 C60A 0.53(3) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C62 C64A 1.18(2) .
C62 C62A 1.56(2) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C62A 1.23(2) .
C63 C63A 1.933(19) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 C63A 0.79(2) .
C64 C64A 1.90(2) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C58A H58D 0.9800 .
C58A H58E 0.9800 .
C58A H58F 0.9800 .
C59A H59D 0.9800 .
C59A H59E 0.9800 .
C59A H59F 0.9800 .
C60A H60D 0.9800 .
C60A H60E 0.9800 .
C60A H60F 0.9800 .
C62A H62D 0.9800 .
C62A H62E 0.9800 .
C62A H62F 0.9800 .
C63A H63D 0.9800 .
C63A H63E 0.9800 .
C63A H63F 0.9800 .
C64A H64D 0.9800 .
C64A H64E 0.9800 .
C64A H64F 0.9800 .
O1S C1S 1.325(10) .
O2S C2S 1.398(9) .
C3S O3S 1.412(18) .
O4SA C4S 1.246(10) .
C4S O4SB 1.291(14) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C30 C1 C2 C3 -0.3(5) . .
C37 C1 C2 C3 -177.8(3) . .
C1 C2 C3 C31 -0.6(6) . .
C1 C2 C3 C4 -176.5(4) . .
C2 C3 C4 C5 178.0(4) . .
C31 C3 C4 C5 2.0(5) . .
C3 C4 C5 C6 3.5(6) . .
C3 C4 C5 C41 -169.8(3) . .
C4 C5 C6 C7 172.8(3) . .
C41 C5 C6 C7 -14.0(5) . .
C4 C5 C6 C32 -8.0(5) . .
C41 C5 C6 C32 165.2(3) . .
C32 C6 C7 C33 -20.8(5) . .
C5 C6 C7 C33 158.4(3) . .
C32 C6 C7 C8 159.4(3) . .
C5 C6 C7 C8 -21.4(6) . .
C33 C7 C8 C9 -2.6(5) . .
C6 C7 C8 C9 177.2(4) . .
C7 C8 C9 C10 -4.3(6) . .
C8 C9 C10 C34 0.8(5) . .
C8 C9 C10 C11 -177.0(3) . .
C34 C10 C11 C35 -16.5(5) . .
C9 C10 C11 C35 161.3(3) . .
C34 C10 C11 C12 164.8(3) . .
C9 C10 C11 C12 -17.4(5) . .
C35 C11 C12 C13 -10.6(5) . .
C10 C11 C12 C13 168.2(3) . .
C35 C11 C12 C51 155.6(3) . .
C10 C11 C12 C51 -25.7(5) . .
C11 C12 C13 C14 8.3(6) . .
C51 C12 C13 C14 -159.0(3) . .
C12 C13 C14 C15 171.7(4) . .
C12 C13 C14 C36 -0.6(5) . .
C36 C14 C15 C16 2.2(6) . .
C13 C14 C15 C16 -169.9(3) . .
C14 C15 C16 C17 -2.9(6) . .
C14 C15 C16 C61 174.9(3) . .
C15 C16 C17 C18 1.9(6) . .
C61 C16 C17 C18 -176.0(3) . .
C16 C17 C18 C36 -0.2(6) . .
C16 C17 C18 C19 -176.0(3) . .
C17 C18 C19 C20 178.5(4) . .
C36 C18 C19 C20 2.6(5) . .
C18 C19 C20 C21 6.5(5) . .
C18 C19 C20 C65 -167.5(3) . .
C19 C20 C21 C22 165.1(3) . .
C65 C20 C21 C22 -21.3(5) . .
C19 C20 C21 C35 -10.4(5) . .
C65 C20 C21 C35 163.2(3) . .
C35 C21 C22 C34 -16.1(5) . .
C20 C21 C22 C34 168.4(3) . .
C35 C21 C22 C23 161.9(3) . .
C20 C21 C22 C23 -13.5(5) . .
C34 C22 C23 C24 -0.9(5) . .
C21 C22 C23 C24 -178.9(3) . .
C22 C23 C24 C25 -4.8(5) . .
C23 C24 C25 C33 -0.1(5) . .
C23 C24 C25 C26 -177.0(3) . .
C33 C25 C26 C32 -19.5(5) . .
C24 C25 C26 C32 157.3(3) . .
C33 C25 C26 C27 163.6(3) . .
C24 C25 C26 C27 -19.6(5) . .
C32 C26 C27 C28 -10.4(5) . .
C25 C26 C27 C28 166.5(3) . .
C32 C26 C27 C75 164.6(3) . .
C25 C26 C27 C75 -18.6(5) . .
C26 C27 C28 C29 3.3(5) . .
C75 C27 C28 C29 -172.0(3) . .
C27 C28 C29 C30 -179.5(3) . .
C27 C28 C29 C31 3.3(5) . .
C2 C1 C30 C29 1.5(5) . .
C37 C1 C30 C29 179.0(3) . .
C31 C29 C30 C1 -1.8(5) . .
C28 C29 C30 C1 -179.0(3) . .
C2 C3 C31 C29 0.2(5) . .
C4 C3 C31 C29 176.4(3) . .
C2 C3 C31 C32 -179.0(3) . .
C4 C3 C31 C32 -2.9(5) . .
C30 C29 C31 C3 0.9(5) . .
C28 C29 C31 C3 178.2(3) . .
C30 C29 C31 C32 -179.8(3) . .
C28 C29 C31 C32 -2.6(5) . .
C25 C26 C32 C6 10.1(5) . .
C27 C26 C32 C6 -172.8(3) . .
C25 C26 C32 C31 -166.1(3) . .
C27 C26 C32 C31 11.0(5) . .
C7 C6 C32 C26 10.1(5) . .
C5 C6 C32 C26 -169.2(3) . .
C7 C6 C32 C31 -173.7(3) . .
C5 C6 C32 C31 7.0(5) . .
C3 C31 C32 C26 174.6(3) . .
C29 C31 C32 C26 -4.7(5) . .
C3 C31 C32 C6 -1.7(5) . .
C29 C31 C32 C6 179.1(3) . .
C8 C7 C33 C25 -168.6(3) . .
C6 C7 C33 C25 11.6(5) . .
C8 C7 C33 C34 12.9(5) . .
C6 C7 C33 C34 -166.9(3) . .
C24 C25 C33 C7 -168.2(3) . .
C26 C25 C33 C7 8.8(5) . .
C24 C25 C33 C34 10.3(5) . .
C26 C25 C33 C34 -172.6(3) . .
C11 C10 C34 C22 8.3(5) . .
C9 C10 C34 C22 -169.6(3) . .
C11 C10 C34 C33 -172.7(3) . .
C9 C10 C34 C33 9.4(5) . .
C21 C22 C34 C10 8.3(5) . .
C23 C22 C34 C10 -169.9(3) . .
C21 C22 C34 C33 -170.7(3) . .
C23 C22 C34 C33 11.1(5) . .
C7 C33 C34 C10 -16.6(5) . .
C25 C33 C34 C10 164.9(3) . .
C7 C33 C34 C22 162.4(3) . .
C25 C33 C34 C22 -16.1(5) . .
C10 C11 C35 C36 -173.5(3) . .
C12 C11 C35 C36 5.3(5) . .
C10 C11 C35 C21 8.4(5) . .
C12 C11 C35 C21 -172.8(3) . .
C22 C21 C35 C36 -170.3(3) . .
C20 C21 C35 C36 5.4(5) . .
C22 C21 C35 C11 7.8(5) . .
C20 C21 C35 C11 -176.5(3) . .
C15 C14 C36 C18 -0.4(5) . .
C13 C14 C36 C18 172.1(3) . .
C15 C14 C36 C35 -177.3(3) . .
C13 C14 C36 C35 -4.8(5) . .
C17 C18 C36 C14 -0.6(5) . .
C19 C18 C36 C14 175.4(3) . .
C17 C18 C36 C35 176.3(3) . .
C19 C18 C36 C35 -7.7(5) . .
C11 C35 C36 C14 2.3(5) . .
C21 C35 C36 C14 -179.6(3) . .
C11 C35 C36 C18 -174.6(3) . .
C21 C35 C36 C18 3.6(5) . .
C2 C1 C37 C39 -56.6(5) . .
C30 C1 C37 C39 126.0(4) . .
C2 C1 C37 C40 -177.3(3) . .
C30 C1 C37 C40 5.2(5) . .
C2 C1 C37 C38 62.9(4) . .
C30 C1 C37 C38 -114.5(4) . .
C4 C5 C41 C42 116.1(4) . .
C6 C5 C41 C42 -57.2(5) . .
C4 C5 C41 C46 -64.4(5) . .
C6 C5 C41 C46 122.3(4) . .
C46 C41 C42 C43 -4.0(6) . .
C5 C41 C42 C43 175.5(4) . .
C41 C42 C43 C44 -0.3(6) . .
C42 C43 C44 C45 3.8(6) . .
C42 C43 C44 C47 -171.2(4) . .
C43 C44 C45 C46 -3.0(6) . .
C47 C44 C45 C46 171.9(4) . .
C44 C45 C46 C41 -1.2(7) . .
C42 C41 C46 C45 4.7(6) . .
C5 C41 C46 C45 -174.7(4) . .
C45 C44 C47 C50 37.2(6) . .
C43 C44 C47 C50 -148.1(4) . .
C45 C44 C47 C48 158.3(4) . .
C43 C44 C47 C48 -26.9(6) . .
C45 C44 C47 C49 -81.1(5) . .
C43 C44 C47 C49 93.7(5) . .
C13 C12 C51 C52 -61.9(5) . .
C11 C12 C51 C52 131.3(4) . .
C13 C12 C51 C56 110.2(4) . .
C11 C12 C51 C56 -56.6(5) . .
C56 C51 C52 C53 -0.9(6) . .
C12 C51 C52 C53 171.1(4) . .
C51 C52 C53 C54 -1.1(8) . .
C52 C53 C54 C55 2.0(8) . .
C52 C53 C54 C57 -173.5(5) . .
C53 C54 C55 C56 -1.0(8) . .
C57 C54 C55 C56 174.7(5) . .
C54 C55 C56 C51 -1.0(7) . .
C52 C51 C56 C55 1.9(6) . .
C12 C51 C56 C55 -170.6(4) . .
C55 C54 C57 C59A 179.3(6) . .
C53 C54 C57 C59A -5.4(9) . .
C55 C54 C57 C60A 56.0(8) . .
C53 C54 C57 C60A -128.7(7) . .
C55 C54 C57 C58 -123.9(15) . .
C53 C54 C57 C58 51.4(16) . .
C55 C54 C57 C58A -66.2(7) . .
C53 C54 C57 C58A 109.1(8) . .
C55 C54 C57 C60 35.8(15) . .
C53 C54 C57 C60 -148.9(14) . .
C55 C54 C57 C59 133.0(9) . .
C53 C54 C57 C59 -51.7(10) . .
C15 C16 C61 C63A 43.9(11) . .
C17 C16 C61 C63A -138.3(10) . .
C15 C16 C61 C62 -111.8(5) . .
C17 C16 C61 C62 66.0(5) . .
C15 C16 C61 C64 10.7(6) . .
C17 C16 C61 C64 -171.5(5) . .
C15 C16 C61 C62A -178.7(11) . .
C17 C16 C61 C62A -1.0(11) . .
C15 C16 C61 C63 130.0(4) . .
C17 C16 C61 C63 -52.2(5) . .
C15 C16 C61 C64A -66.8(9) . .
C17 C16 C61 C64A 110.9(8) . .
C19 C20 C65 C66 121.5(4) . .
C21 C20 C65 C66 -52.3(5) . .
C19 C20 C65 C70 -55.0(5) . .
C21 C20 C65 C70 131.2(4) . .
C70 C65 C66 C67 -0.8(5) . .
C20 C65 C66 C67 -177.5(3) . .
C65 C66 C67 C68 -1.5(5) . .
C66 C67 C68 C69 2.2(5) . .
C66 C67 C68 C71 -176.5(3) . .
C67 C68 C69 C70 -0.6(5) . .
C71 C68 C69 C70 178.1(3) . .
C66 C65 C70 C69 2.4(5) . .
C20 C65 C70 C69 179.0(3) . .
C68 C69 C70 C65 -1.7(6) . .
C69 C68 C71 C73 171.0(4) . .
C67 C68 C71 C73 -10.3(5) . .
C69 C68 C71 C72 50.2(5) . .
C67 C68 C71 C72 -131.1(4) . .
C69 C68 C71 C74 -69.7(5) . .
C67 C68 C71 C74 109.0(4) . .
C28 C27 C75 C80 119.9(4) . .
C26 C27 C75 C80 -55.2(5) . .
C28 C27 C75 C76 -57.0(5) . .
C26 C27 C75 C76 127.9(4) . .
C80 C75 C76 C77 1.8(5) . .
C27 C75 C76 C77 178.8(3) . .
C75 C76 C77 C78 -1.3(6) . .
C76 C77 C78 C79 0.3(6) . .
C76 C77 C78 C81 179.7(4) . .
C77 C78 C79 C80 0.1(6) . .
C81 C78 C79 C80 -179.3(4) . .
C78 C79 C80 C75 0.5(6) . .
C76 C75 C80 C79 -1.5(5) . .
C27 C75 C80 C79 -178.4(3) . .
C79 C78 C81 C83 4.1(6) . .
C77 C78 C81 C83 -175.2(4) . .
C79 C78 C81 C84 -116.0(4) . .
C77 C78 C81 C84 64.6(5) . .
C79 C78 C81 C82 124.7(4) . .
C77 C78 C81 C82 -54.7(5) . .
C100 C85 C86 C87 -0.9(5) . .
C103 C85 C86 C87 177.0(3) . .
C85 C86 C87 C88 177.6(3) . .
C85 C86 C87 C101 0.3(5) . .
C86 C87 C88 C89 -179.5(3) . .
C101 C87 C88 C89 -2.1(5) . .
C87 C88 C89 C90 -4.8(5) . .
C87 C88 C89 C107 169.2(3) . .
C88 C89 C90 C91 -168.8(3) . .
C107 C89 C90 C91 17.7(5) . .
C88 C89 C90 C102 8.8(5) . .
C107 C89 C90 C102 -164.8(3) . .
C102 C90 C91 C94 14.6(5) . .
C89 C90 C91 C94 -167.9(3) . .
C102 C90 C91 C92 -165.4(3) . .
C89 C90 C91 C92 12.2(5) . .
C94 C91 C92 C93 0.5(5) . .
C90 C91 C92 C93 -179.5(3) . .
C91 C92 C93 C95 2.1(5) . 2_656
C90 C91 C94 C95 -6.5(5) . .
C92 C91 C94 C95 173.4(3) . .
C90 C91 C94 C94 173.0(2) . 2_656
C92 C91 C94 C94 -7.0(4) . 2_656
C91 C94 C95 C93 171.3(3) . 2_656
C94 C94 C95 C93 -8.3(4) 2_656 2_656
C91 C94 C95 C96 -8.0(5) . .
C94 C94 C95 C96 172.5(2) 2_656 .
C94 C95 C96 C102 14.0(5) . .
C93 C95 C96 C102 -165.2(3) 2_656 .
C94 C95 C96 C97 -168.4(3) . .
C93 C95 C96 C97 12.5(5) 2_656 .
C95 C96 C97 C98 -172.4(3) . .
C102 C96 C97 C98 5.3(5) . .
C95 C96 C97 C117 11.5(5) . .
C102 C96 C97 C117 -170.8(3) . .
C96 C97 C98 C99 -4.3(5) . .
C117 C97 C98 C99 172.1(3) . .
C97 C98 C99 C100 -175.5(3) . .
C97 C98 C99 C101 1.5(5) . .
C86 C85 C100 C99 0.5(5) . .
C103 C85 C100 C99 -177.3(3) . .
C101 C99 C100 C85 0.5(5) . .
C98 C99 C100 C85 177.5(3) . .
C100 C99 C101 C87 -1.1(5) . .
C98 C99 C101 C87 -178.2(3) . .
C100 C99 C101 C102 177.3(3) . .
C98 C99 C101 C102 0.3(5) . .
C86 C87 C101 C99 0.7(5) . .
C88 C87 C101 C99 -176.7(3) . .
C86 C87 C101 C102 -177.7(3) . .
C88 C87 C101 C102 4.9(5) . .
C91 C90 C102 C96 -8.3(5) . .
C89 C90 C102 C96 173.9(3) . .
C91 C90 C102 C101 171.7(3) . .
C89 C90 C102 C101 -6.0(5) . .
C95 C96 C102 C90 -5.8(5) . .
C97 C96 C102 C90 176.4(3) . .
C95 C96 C102 C101 174.2(3) . .
C97 C96 C102 C101 -3.6(5) . .
C99 C101 C102 C90 -179.1(3) . .
C87 C101 C102 C90 -0.7(5) . .
C99 C101 C102 C96 0.9(5) . .
C87 C101 C102 C96 179.3(3) . .
C100 C85 C103 C105 113.4(4) . .
C86 C85 C103 C105 -64.3(4) . .
C100 C85 C103 C104 -7.0(5) . .
C86 C85 C103 C104 175.3(3) . .
C100 C85 C103 C106 -126.5(4) . .
C86 C85 C103 C106 55.8(4) . .
C88 C89 C107 C108 -117.2(4) . .
C90 C89 C107 C108 56.7(5) . .
C88 C89 C107 C112 57.0(5) . .
C90 C89 C107 C112 -129.2(4) . .
C112 C107 C108 C109 1.6(5) . .
C89 C107 C108 C109 176.0(3) . .
C107 C108 C109 C110 0.2(5) . .
C108 C109 C110 C111 -1.1(5) . .
C108 C109 C110 C113 -179.3(3) . .
C109 C110 C111 C112 0.4(5) . .
C113 C110 C111 C112 178.6(3) . .
C110 C111 C112 C107 1.4(6) . .
C108 C107 C112 C111 -2.3(5) . .
C89 C107 C112 C111 -176.7(3) . .
C109 C110 C113 C115 -127.0(4) . .
C111 C110 C113 C115 54.9(5) . .
C109 C110 C113 C116 109.9(5) . .
C111 C110 C113 C116 -68.2(5) . .
C109 C110 C113 C114 -6.8(5) . .
C111 C110 C113 C114 175.1(4) . .
C98 C97 C117 C122 -110.6(4) . .
C96 C97 C117 C122 65.7(5) . .
C98 C97 C117 C118 69.2(4) . .
C96 C97 C117 C118 -114.5(4) . .
C122 C117 C118 C119 -3.7(5) . .
C97 C117 C118 C119 176.5(3) . .
C117 C118 C119 C120 0.5(5) . .
C118 C119 C120 C121 2.7(5) . .
C118 C119 C120 C123 -178.2(3) . .
C119 C120 C121 C122 -2.6(5) . .
C123 C120 C121 C122 178.4(3) . .
C118 C117 C122 C121 3.8(5) . .
C97 C117 C122 C121 -176.4(3) . .
C120 C121 C122 C117 -0.7(5) . .
C119 C120 C123 C124 -70.7(4) . .
C121 C120 C123 C124 108.4(4) . .
C119 C120 C123 C125 168.8(3) . .
C121 C120 C123 C125 -12.2(5) . .
C119 C120 C123 C126 49.7(5) . .
C121 C120 C123 C126 -131.3(4) . .
C60A C57 C58 C59A 80.1(18) . .
C54 C57 C58 C59A -99.9(10) . .
C58A C57 C58 C59A 164.1(16) . .
C60 C57 C58 C59A 102(2) . .
C59 C57 C58 C59A 0.5(13) . .
C59A C57 C58 C58A -164.1(16) . .
C60A C57 C58 C58A -84.0(18) . .
C54 C57 C58 C58A 95.9(10) . .
C60 C57 C58 C58A -62(2) . .
C59 C57 C58 C58A -163.7(10) . .
C60A C57 C59 C59A -134.5(10) . .
C54 C57 C59 C59A 116.0(8) . .
C58 C57 C59 C59A -0.5(13) . .
C58A C57 C59 C59A -27(2) . .
C60 C57 C59 C59A -125.9(17) . .
C59A C57 C59 C60A 134.5(10) . .
C54 C57 C59 C60A -109.5(7) . .
C58 C57 C59 C60A 134.0(12) . .
C58A C57 C59 C60A 107.8(17) . .
C60 C57 C59 C60A 9(2) . .
C59A C57 C60 C60A -68(6) . .
C54 C57 C60 C60A 73(6) . .
C58 C57 C60 C60A -130(5) . .
C58A C57 C60 C60A -175(6) . .
C59 C57 C60 C60A -25(6) . .
C63A C61 C62 C64A -59.3(16) . .
C64 C61 C62 C64A -33.1(12) . .
C62A C61 C62 C64A -159.4(15) . .
C16 C61 C62 C64A 90.8(12) . .
C63 C61 C62 C64A -150.9(12) . .
C63A C61 C62 C62A 100.1(14) . .
C64 C61 C62 C62A 126.2(10) . .
C16 C61 C62 C62A -109.8(10) . .
C63 C61 C62 C62A 8.5(10) . .
C64A C61 C62 C62A 159.4(15) . .
C63A C61 C63 C62A -140.2(15) . .
C62 C61 C63 C62A -10.2(12) . .
C64 C61 C63 C62A -129.7(12) . .
C16 C61 C63 C62A 107.7(12) . .
C64A C61 C63 C62A -44.1(18) . .
C62 C61 C63 C63A 130.0(10) . .
C64 C61 C63 C63A 10.5(10) . .
C62A C61 C63 C63A 140.2(15) . .
C16 C61 C63 C63A -112.1(10) . .
C64A C61 C63 C63A 96.0(15) . .
C62 C61 C64 C63A -139.1(19) . .
C62A C61 C64 C63A -69(2) . .
C16 C61 C64 C63A 99.6(19) . .
C63 C61 C64 C63A -21(2) . .
C64A C61 C64 C63A -162(2) . .
C63A C61 C64 C64A 162(2) . .
C62 C61 C64 C64A 23.0(8) . .
C62A C61 C64 C64A 93.0(14) . .
C16 C61 C64 C64A -98.2(8) . .
C63 C61 C64 C64A 141.6(9) . .
C59A C58 C58A C57 -16.8(16) . .
C59A C57 C58A C58 12.7(13) . .
C60A C57 C58A C58 130.9(14) . .
C54 C57 C58A C58 -107.5(12) . .
C60 C57 C58A C58 133(2) . .
C59 C57 C58A C58 33(2) . .
C57 C59 C59A C58 1(2) . .
C60A C59 C59A C58 -33(3) . .
C60A C59 C59A C57 -33.6(7) . .
C58A C58 C59A C59 16(4) . .
C57 C58 C59A C59 -1(2) . .
C58A C58 C59A C57 17.1(16) . .
C60A C57 C59A C59 47.4(11) . .
C54 C57 C59A C59 -75.9(11) . .
C58 C57 C59A C59 179.4(17) . .
C58A C57 C59A C59 166.3(11) . .
C60 C57 C59A C59 67.1(16) . .
C60A C57 C59A C58 -132.0(14) . .
C54 C57 C59A C58 104.7(13) . .
C58A C57 C59A C58 -13.1(13) . .
C60 C57 C59A C58 -112.3(17) . .
C59 C57 C59A C58 -179.4(17) . .
C57 C60 C60A C59 29(6) . .
C59A C57 C60A C60 120(6) . .
C54 C57 C60A C60 -116(6) . .
C58 C57 C60A C60 64(7) . .
C58A C57 C60A C60 6(6) . .
C59 C57 C60A C60 154(6) . .
C59A C57 C60A C59 -34.3(9) . .
C54 C57 C60A C59 90.5(10) . .
C58 C57 C60A C59 -89.6(19) . .
C58A C57 C60A C59 -148.5(10) . .
C60 C57 C60A C59 -154(6) . .
C59A C59 C60A C60 3(9) . .
C57 C59 C60A C60 -36(8) . .
C59A C59 C60A C57 39.3(9) . .
C63A C63 C62A C61 -30.4(10) . .
C61 C63 C62A C62 11.4(13) . .
C63A C63 C62A C62 -19(2) . .
C63A C61 C62A C63 44.0(16) . .
C62 C61 C62A C63 169.1(13) . .
C64 C61 C62A C63 75.5(14) . .
C16 C61 C62A C63 -93.0(10) . .
C64A C61 C62A C63 154.7(11) . .
C63A C61 C62A C62 -125.1(12) . .
C64 C61 C62A C62 -93.5(11) . .
C16 C61 C62A C62 98.0(7) . .
C63 C61 C62A C62 -169.1(13) . .
C64A C61 C62A C62 -14.4(11) . .
C64A C62 C62A C63 14(3) . .
C61 C62 C62A C63 -12.3(15) . .
C64A C62 C62A C61 26.6(19) . .
C64A C64 C63A C61 -19(2) . .
C61 C64 C63A C63 18.6(16) . .
C64A C64 C63A C63 -1(4) . .
C62 C61 C63A C64 55(2) . .
C62A C61 C63A C64 128.5(18) . .
C16 C61 C63A C64 -94.0(18) . .
C63 C61 C63A C64 160.0(19) . .
C64A C61 C63A C64 17(2) . .
C62 C61 C63A C63 -105.3(9) . .
C64 C61 C63A C63 -160.0(19) . .
C62A C61 C63A C63 -31.5(12) . .
C16 C61 C63A C63 106.0(5) . .
C64A C61 C63A C63 -142.5(8) . .
C62A C62 C64A C61 -23.4(16) . .
C61 C62 C64A C64 24.9(8) . .
C62A C62 C64A C64 1(2) . .
C63A C61 C64A C62 138.5(12) . .
C64 C61 C64A C62 147.7(11) . .
C62A C61 C64A C62 18.6(14) . .
C16 C61 C64A C62 -102.2(9) . .
C63 C61 C64A C62 50.4(18) . .
C63A C61 C64A C64 -9.1(10) . .
C62 C61 C64A C64 -147.7(11) . .
C62A C61 C64A C64 -129.1(10) . .
C16 C61 C64A C64 110.1(4) . .
C63 C61 C64A C64 -97.2(12) . .
