#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:07:22 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273352 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/59/1565978.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_1565978
loop_
_publ_author_name
'Chen, Han'
'Xia, Zeming'
'Miao, Qian'
_publ_section_title
;
 Synthesis, aromatization and cavitates of an oxanorbornene-fused
 dibenzo[de,qr]tetracene nanobox
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2280
_journal_page_last               2285
_journal_paper_doi               10.1039/D1SC06553J
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C214 H136 Cl4 O4'
_chemical_formula_weight         2913.02
_chemical_name_common            tetraepoxyoctabenzo[20]cyclacene-C60
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-18 deposited with the CCDC.	2022-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.952(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9220(15)
_cell_length_b                   17.1293(18)
_cell_length_c                   27.104(3)
_cell_measurement_reflns_used    2446
_cell_measurement_temperature    162(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     7713.3(14)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      162(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1774
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            118035
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.378
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         13958
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.2620
_refine_ls_R_factor_gt           0.1808
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1972P)²+52.2310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4293
_refine_ls_wR_factor_ref         0.4849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7215
_reflns_number_total             13958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06553j2.cif
_cod_data_source_block           CH20BOXSQC60(LOW)
_cod_depositor_comments
'Adding full bibliography for 1565978--1565979.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1565978
_shelx_shelxl_version_number     2018/3
_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   0.946
_shelx_estimated_absorpt_t_max   0.973
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
O1 O 0.1639(4) -0.4927(4) -0.0256(2) 0.072(2) Uani 1 1 d . . . . .
O2 O 0.0528(4) 0.2956(5) 0.0828(3) 0.077(2) Uani 1 1 d . . . . .
C1 C 0.2687(6) -0.4359(6) -0.0566(3) 0.052(2) Uani 1 1 d . . . . .
C2 C 0.2947(6) -0.4493(5) -0.0058(3) 0.050(2) Uani 1 1 d . . . . .
C3 C 0.1773(6) -0.4363(6) -0.0621(4) 0.059(3) Uani 1 1 d . . . . .
H3A H 0.146324 -0.444654 -0.096932 0.071 Uiso 1 1 calc R U . . .
C4 C 0.2198(6) -0.4584(6) 0.0162(3) 0.063(3) Uani 1 1 d . . . . .
H4A H 0.226425 -0.486706 0.049011 0.075 Uiso 1 1 calc R U . . .
C5 C 0.1592(5) -0.3608(6) -0.0368(3) 0.050(2) Uani 1 1 d . . . . .
C6 C 0.1888(5) -0.3766(7) 0.0158(3) 0.061(3) Uani 1 1 d . . . . .
C7 C 0.1900(5) -0.3195(6) 0.0499(3) 0.052(2) Uani 1 1 d . . . . .
H7A H 0.208067 -0.330516 0.084535 0.062 Uiso 1 1 calc R U . . .
C8 C 0.1338(5) -0.2907(6) -0.0535(3) 0.049(2) Uani 1 1 d . . . . .
H8A H 0.114140 -0.281965 -0.088287 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1366(5) -0.2286(6) -0.0181(3) 0.048(2) Uani 1 1 d . . . . .
C10 C 0.1649(5) -0.2438(7) 0.0347(3) 0.057(3) Uani 1 1 d . . . . .
C11 C 0.1130(4) -0.1522(6) -0.0328(3) 0.047(2) Uani 1 1 d . . . . .
H11A H 0.091779 -0.143107 -0.067359 0.056 Uiso 1 1 calc R U . . .
C12 C 0.1699(5) -0.1817(6) 0.0674(3) 0.052(2) Uani 1 1 d . . . . .
H12A H 0.189343 -0.191427 0.102123 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1186(4) -0.0891(6) -0.0003(3) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.1481(5) -0.1045(7) 0.0527(3) 0.053(3) Uani 1 1 d . . . . .
C15 C 0.0980(4) -0.0105(6) -0.0172(3) 0.050(3) Uani 1 1 d . . . . .
C16 C 0.0776(4) 0.0091(6) -0.0674(3) 0.043(2) Uani 1 1 d . . . . .
H16A H 0.076068 -0.031422 -0.091476 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0593(4) 0.0842(6) -0.0847(3) 0.044(2) Uani 1 1 d . . . . .
C18 C 0.0457(5) 0.1049(6) -0.1426(3) 0.055(3) Uani 1 1 d . . . . .
C19 C -0.0116(8) 0.1714(7) -0.1561(4) 0.083(4) Uani 1 1 d . . . . .
H19A H -0.063944 0.157541 -0.148177 0.124 Uiso 1 1 calc R U . . .
H19B H 0.009591 0.217753 -0.136906 0.124 Uiso 1 1 calc R U . . .
H19C H -0.017905 0.182369 -0.192149 0.124 Uiso 1 1 calc R U . . .
C20 C 0.1271(7) 0.1257(12) -0.1548(4) 0.132(7) Uani 1 1 d . . . . .
H20A H 0.164257 0.081848 -0.145884 0.198 Uiso 1 1 calc R U . . .
H20B H 0.120966 0.136593 -0.190832 0.198 Uiso 1 1 calc R U . . .
H20C H 0.148462 0.171976 -0.135588 0.198 Uiso 1 1 calc R U . . .
C21 C 0.0113(8) 0.0332(7) -0.1742(4) 0.087(4) Uani 1 1 d . . . . .
H21A H 0.048046 -0.011110 -0.165859 0.131 Uiso 1 1 calc R U . . .
H21B H -0.041422 0.019807 -0.166626 0.131 Uiso 1 1 calc R U . . .
H21C H 0.005552 0.045523 -0.209973 0.131 Uiso 1 1 calc R U . . .
C22 C 0.0590(4) 0.1441(6) -0.0504(3) 0.054(2) Uani 1 1 d . . . . .
H22A H 0.045891 0.195892 -0.061533 0.065 Uiso 1 1 calc R U . . .
C23 C 0.0787(4) 0.1262(6) 0.0019(3) 0.051(3) Uani 1 1 d . . . . .
C24 C 0.0810(5) 0.1858(6) 0.0384(3) 0.055(2) Uani 1 1 d . . . . .
C25 C 0.1103(5) 0.1714(7) 0.0884(3) 0.059(3) Uani 1 1 d . . . . .
C26 C 0.1387(5) 0.0975(6) 0.1062(3) 0.053(2) Uani 1 1 d . . . . .
C27 C 0.1327(4) 0.0330(6) 0.0716(3) 0.050(3) Uani 1 1 d . . . . .
C28 C 0.1009(4) 0.0503(6) 0.0188(3) 0.048(2) Uani 1 1 d . . . . .
C29 C 0.1798(5) 0.0858(7) 0.1571(3) 0.062(3) Uani 1 1 d . . . . .
H29A H 0.185981 0.128243 0.180093 0.074 Uiso 1 1 calc R U . . .
C30 C 0.2102(5) 0.0137(7) 0.1727(3) 0.055(3) Uani 1 1 d . . . . .
C31 C 0.1984(5) -0.0463(7) 0.1382(3) 0.057(3) Uani 1 1 d . . . . .
H31A H 0.218435 -0.096326 0.149440 0.068 Uiso 1 1 calc R U . . .
C32 C 0.1595(5) -0.0400(6) 0.0879(3) 0.047(2) Uani 1 1 d . . . . .
C33 C 0.2580(6) 0.0037(7) 0.2266(3) 0.069(3) Uani 1 1 d . . . . .
C34 C 0.2157(7) 0.0449(9) 0.2638(4) 0.093(4) Uani 1 1 d . . . . .
H34A H 0.208716 0.100190 0.254756 0.139 Uiso 1 1 calc R U . . .
H34B H 0.162853 0.020906 0.262930 0.139 Uiso 1 1 calc R U . . .
H34C H 0.248116 0.040147 0.297679 0.139 Uiso 1 1 calc R U . . .
C35 C 0.2693(12) -0.0818(9) 0.2399(4) 0.137(7) Uani 1 1 d . . . . .
H35A H 0.296681 -0.107730 0.215664 0.206 Uiso 1 1 calc R U . . .
H35B H 0.301905 -0.086938 0.273758 0.206 Uiso 1 1 calc R U . . .
H35C H 0.216643 -0.106179 0.239008 0.206 Uiso 1 1 calc R U . . .
C36 C 0.3392(7) 0.0444(9) 0.2287(4) 0.094(4) Uani 1 1 d . . . . .
H36A H 0.330155 0.099660 0.219943 0.141 Uiso 1 1 calc R U . . .
H36B H 0.371267 0.040152 0.262724 0.141 Uiso 1 1 calc R U . . .
H36C H 0.368001 0.019573 0.204777 0.141 Uiso 1 1 calc R U . . .
C37 C 0.0739(5) 0.2731(7) 0.0336(3) 0.062(3) Uani 1 1 d . . . . .
H37A H 0.036869 0.292883 0.002939 0.074 Uiso 1 1 calc R U . . .
C38 C 0.1190(5) 0.2541(7) 0.1124(4) 0.067(3) Uani 1 1 d . . . . .
H38A H 0.121965 0.255879 0.149573 0.080 Uiso 1 1 calc R U . . .
C39 C 0.1606(6) 0.3039(6) 0.0417(3) 0.055(2) Uani 1 1 d . . . . .
C40 C 0.1915(6) 0.2902(6) 0.0934(3) 0.059(3) Uani 1 1 d . . . . .
C41 C 0.2087(5) 0.3303(6) 0.0106(3) 0.051(2) Uani 1 1 d . . . . .
H41A H 0.187656 0.339842 -0.023921 0.062 Uiso 1 1 calc R U . . .
C42 C 0.2676(5) 0.3025(6) 0.1140(3) 0.057(3) Uani 1 1 d . . . . .
H42A H 0.285553 0.293996 0.148937 0.069 Uiso 1 1 calc R U . . .
C43 C 0.2927(5) 0.3437(5) 0.0312(3) 0.046(2) Uani 1 1 d . . . . .
C44 C 0.3221(5) 0.3282(5) 0.0843(3) 0.048(2) Uani 1 1 d . . . . .
C45 C 0.3485(5) 0.3669(5) 0.0027(3) 0.046(2) Uani 1 1 d . . . . .
H45A H 0.329399 0.377708 -0.031866 0.056 Uiso 1 1 calc R U . . .
C46 C 0.4317(5) 0.3755(5) 0.0216(3) 0.042(2) Uani 1 1 d . . . . .
C47 C 0.4887(5) 0.3953(4) -0.0098(3) 0.0391(19) Uani 1 1 d . . . . .
C48 C 0.4700(6) 0.3981(5) -0.0618(3) 0.044(2) Uani 1 1 d . . . . .
H48A H 0.416017 0.386485 -0.077204 0.053 Uiso 1 1 calc R U . . .
C49 C 0.5222(6) 0.4160(5) -0.0928(3) 0.048(2) Uani 1 1 d . . . . .
C50 C 0.4990(6) 0.4067(5) -0.1515(3) 0.054(2) Uani 1 1 d . . . . .
C51 C 0.5514(8) 0.4600(10) -0.1761(4) 0.116(6) Uani 1 1 d . . . . .
H51A H 0.608121 0.446065 -0.164686 0.174 Uiso 1 1 calc R U . . .
H51B H 0.537207 0.454210 -0.212724 0.174 Uiso 1 1 calc R U . . .
H51C H 0.542907 0.514279 -0.166961 0.174 Uiso 1 1 calc R U . . .
C52 C 0.4140(8) 0.4299(8) -0.1699(4) 0.091(4) Uani 1 1 d . . . . .
H52A H 0.378479 0.396273 -0.154522 0.137 Uiso 1 1 calc R U . . .
H52B H 0.406517 0.484368 -0.160744 0.137 Uiso 1 1 calc R U . . .
H52C H 0.400817 0.424298 -0.206507 0.137 Uiso 1 1 calc R U . . .
C53 C 0.5123(15) 0.3221(8) -0.1641(4) 0.178(11) Uani 1 1 d . . . . .
H53A H 0.568715 0.308030 -0.151680 0.267 Uiso 1 1 calc R U . . .
H53B H 0.477424 0.288523 -0.148264 0.267 Uiso 1 1 calc R U . . .
H53C H 0.499395 0.314949 -0.200666 0.267 Uiso 1 1 calc R U . . .
C54 C 0.5990(6) 0.4366(5) -0.0704(3) 0.054(2) Uani 1 1 d . . . . .
H54A H 0.635826 0.452699 -0.090866 0.065 Uiso 1 1 calc R U . . .
C55 C 0.6246(6) 0.4344(5) -0.0174(3) 0.046(2) Uani 1 1 d . . . . .
C56 C 0.5694(5) 0.4113(4) 0.0126(3) 0.0399(19) Uani 1 1 d . . . . .
C57 C 0.5979(5) 0.3985(4) 0.0660(3) 0.0375(19) Uani 1 1 d . . . . .
C58 C 0.5446(5) 0.3694(5) 0.0963(3) 0.0359(18) Uani 1 1 d . . . . .
C59 C 0.4600(5) 0.3625(5) 0.0749(3) 0.0392(19) Uani 1 1 d . . . . .
C60 C 0.4038(5) 0.3408(5) 0.1035(3) 0.042(2) Uani 1 1 d . . . . .
H60A H 0.422087 0.334150 0.138573 0.051 Uiso 1 1 calc R U . . .
C61 C 0.5750(5) 0.3500(5) 0.1452(3) 0.042(2) Uani 1 1 d . . . . .
H61A H 0.539062 0.330648 0.165315 0.050 Uiso 1 1 calc R U . . .
C62 C 0.6578(5) 0.3574(5) 0.1674(3) 0.047(2) Uani 1 1 d . . . . .
C63 C 0.7081(5) 0.3874(5) 0.1383(3) 0.044(2) Uani 1 1 d . . . . .
H63A H 0.763428 0.394594 0.152548 0.053 Uiso 1 1 calc R U . . .
C64 C 0.6799(5) 0.4080(5) 0.0878(3) 0.0421(19) Uani 1 1 d . . . . .
C65 C 0.6869(5) 0.3354(6) 0.2231(3) 0.054(2) Uani 1 1 d . . . . .
C66 C 0.6501(14) 0.2614(11) 0.2355(5) 0.195(12) Uani 1 1 d . . . . .
H66A H 0.591396 0.265157 0.225820 0.292 Uiso 1 1 calc R U . . .
H66B H 0.669474 0.218415 0.217104 0.292 Uiso 1 1 calc R U . . .
H66C H 0.664998 0.251691 0.271677 0.292 Uiso 1 1 calc R U . . .
C67 C 0.6592(15) 0.3988(10) 0.2549(5) 0.177(11) Uani 1 1 d . . . . .
H67A H 0.600490 0.403451 0.246324 0.265 Uiso 1 1 calc R U . . .
H67B H 0.675361 0.385291 0.290536 0.265 Uiso 1 1 calc R U . . .
H67C H 0.683882 0.448553 0.248413 0.265 Uiso 1 1 calc R U . . .
C68 C 0.7716(10) 0.331(2) 0.2368(6) 0.267(19) Uani 1 1 d . . . . .
H68A H 0.795423 0.380200 0.228500 0.401 Uiso 1 1 calc R U . . .
H68B H 0.786871 0.321362 0.273049 0.401 Uiso 1 1 calc R U . . .
H68C H 0.791347 0.288086 0.218476 0.401 Uiso 1 1 calc R U . . .
C69 C 0.5118(11) 0.0099(11) 0.3718(5) 0.101(4) Uani 1 1 d . U . . .
C70 C 0.5591(9) 0.0767(12) 0.3931(5) 0.107(5) Uani 1 1 d . . . . .
C71 C 0.6413(8) 0.0557(9) 0.4269(6) 0.093(4) Uani 1 1 d . . . . .
C72 C 0.6467(16) -0.0189(13) 0.4275(11) 0.196(15) Uani 1 1 d . . . . .
C73 C 0.5949(18) -0.0973(18) 0.4153(6) 0.213(18) Uani 1 1 d . . . . .
C74 C 0.6927(7) -0.0479(10) 0.4801(6) 0.084(4) Uani 1 1 d . U . . .
C75 C 0.6660(7) -0.1207(8) 0.4927(6) 0.089(4) Uani 1 1 d . . . . .
C76 C 0.6540(11) -0.1358(11) 0.5428(8) 0.122(5) Uani 1 1 d . U . . .
C77 C 0.6691(9) -0.0855(11) 0.5754(7) 0.112(5) Uani 1 1 d . U . . .
C78 C 0.6966(6) -0.0192(10) 0.5688(5) 0.081(3) Uani 1 1 d . U . . .
C79 C 0.6010(9) -0.0881(10) 0.6117(5) 0.099(4) Uani 1 1 d . U . . .
C80 C 0.5855(9) -0.0248(10) 0.6281(5) 0.093(4) Uani 1 1 d . U . . .
C81 C 0.6155(17) 0.0442(18) 0.6151(6) 0.219(18) Uani 1 1 d . . . . .
C82 C 0.6608(12) 0.0614(11) 0.5946(8) 0.151(10) Uani 1 1 d . . . . .
C83 C 0.5338(11) 0.1064(10) 0.6122(6) 0.100(4) Uani 1 1 d . U . . .
C84 C 0.474(4) 0.0575(19) 0.6186(10) 0.34(3) Uani 1 1 d . . . . .
C85 C 0.5371(12) 0.1646(12) 0.5780(9) 0.130(6) Uani 1 1 d . U . . .
C86 C 0.4587(10) 0.1882(9) 0.5433(7) 0.104(4) Uani 1 1 d . U . . .
C87 C 0.3955(12) 0.1475(11) 0.5509(8) 0.124(5) Uani 1 1 d . U . . .
C88 C 0.4707(12) 0.2035(11) 0.4967(9) 0.137(6) Uani 1 1 d . U . . .
C89 C 0.5538(18) 0.1953(8) 0.4884(17) 0.28(2) Uani 1 1 d . . . . .
C90 C 0.5900(19) 0.1738(10) 0.5459(7) 0.174(13) Uani 1 1 d . . . . .
C91 C 0.6612(9) 0.1175(9) 0.5587(7) 0.105(6) Uani 1 1 d . . . . .
C92 C 0.6918(7) 0.0827(12) 0.5167(7) 0.101(5) Uani 1 1 d . . . . .
C93 C 0.7113(6) 0.0096(10) 0.5215(9) 0.120(7) Uani 1 1 d . . . . .
C94 C 0.6533(10) 0.1161(9) 0.4662(10) 0.136(8) Uani 1 1 d . . . . .
C95 C 0.5979(11) 0.1686(8) 0.4679(8) 0.120(6) Uani 1 1 d . . . . .
C96 C 0.5198(10) 0.1416(9) 0.4094(6) 0.100(5) Uani 1 1 d . . . . .
C97 C 0.4423(14) 0.1480(12) 0.4102(8) 0.135(6) Uani 1 1 d . U . . .
C98 C 0.4188(10) 0.1810(8) 0.4524(6) 0.101(4) Uani 1 1 d . U . . .
C102 C 0.7973(10) 0.3757(10) 0.6392(6) 0.143(8) Uani 1 1 d D . . . .
H10A H 0.801878 0.392505 0.606408 0.171 Uiso 1 1 calc R U . . .
C103 C 0.8319(13) 0.4203(14) 0.6806(7) 0.31(3) Uani 1 1 d D . . . .
H10B H 0.859940 0.467221 0.676586 0.374 Uiso 1 1 calc R U . . .
C101 C 0.7562(9) 0.3069(9) 0.6449(7) 0.150(8) Uani 1 1 d D . . . .
H10C H 0.732455 0.276109 0.616883 0.181 Uiso 1 1 calc R U . . .
C105 C 0.768(2) 0.2965(15) 0.7890(7) 0.30(2) Uani 1 1 d D . . . .
H10D H 0.738946 0.247070 0.783997 0.449 Uiso 1 1 calc R U . . .
H10E H 0.819905 0.288387 0.812086 0.449 Uiso 1 1 calc R U . . .
H10F H 0.736530 0.335140 0.803360 0.449 Uiso 1 1 calc R U . . .
C104 C 0.8244(14) 0.3945(13) 0.7278(9) 0.35(3) Uani 1 1 d D . . . .
H10G H 0.848180 0.425329 0.755812 0.415 Uiso 1 1 calc R U . . .
C100 C 0.7517(10) 0.2855(10) 0.6942(7) 0.31(3) Uani 1 1 d D . . . .
H10H H 0.723768 0.238642 0.698543 0.375 Uiso 1 1 calc R U . . .
C99 C 0.7846(12) 0.3269(12) 0.7373(8) 0.32(3) Uani 1 1 d D . . . .
Cl1 Cl 0.8554(4) 0.4978(3) 0.3647(2) 0.158(2) Uani 1 1 d . . . . .
Cl2 Cl 1.0135(5) 0.6083(5) 0.3924(3) 0.251(5) Uani 1 1 d . . . . .
C107 C 0.9799(9) 0.5516(11) 0.4307(7) 0.128(6) Uani 1 1 d . . . . .
H10I H 1.024503 0.535536 0.457955 0.154 Uiso 1 1 calc R U . . .
H10J H 0.939432 0.579687 0.446044 0.154 Uiso 1 1 calc R U . . .
C106 C 0.9440(13) 0.4844(14) 0.4047(11) 0.209(13) Uani 1 1 d . . . . .
H10K H 0.935622 0.445065 0.429989 0.251 Uiso 1 1 calc R U . . .
H10L H 0.982805 0.461973 0.385472 0.251 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
C3 O1 C4 95.8(7) . . ?
C38 O2 C37 94.4(7) . . ?
C2 C1 C64 122.6(8) . 3_655 ?
C2 C1 C3 102.8(8) . . ?
C64 C1 C3 132.3(8) 3_655 . ?
C1 C2 C55 120.8(8) . 3_655 ?
C1 C2 C4 106.2(8) . . ?
C55 C2 C4 130.9(8) 3_655 . ?
O1 C3 C5 101.0(8) . . ?
O1 C3 C1 103.1(8) . . ?
C5 C3 C1 103.8(7) . . ?
O1 C3 H3A 115.6 . . ?
C5 C3 H3A 115.6 . . ?
C1 C3 H3A 115.6 . . ?
O1 C4 C6 101.3(8) . . ?
O1 C4 C2 101.8(7) . . ?
C6 C4 C2 102.7(8) . . ?
O1 C4 H4A 116.2 . . ?
C6 C4 H4A 116.2 . . ?
C2 C4 H4A 116.2 . . ?
C8 C5 C6 122.4(10) . . ?
C8 C5 C3 134.2(8) . . ?
C6 C5 C3 102.9(9) . . ?
C7 C6 C5 120.0(11) . . ?
C7 C6 C4 135.8(9) . . ?
C5 C6 C4 103.9(9) . . ?
C6 C7 C10 120.6(9) . . ?
C6 C7 H7A 119.7 . . ?
C10 C7 H7A 119.7 . . ?
C5 C8 C9 118.6(9) . . ?
C5 C8 H8A 120.7 . . ?
C9 C8 H8A 120.7 . . ?
C11 C9 C8 122.2(8) . . ?
C11 C9 C10 118.2(9) . . ?
C8 C9 C10 119.6(10) . . ?
C12 C10 C7 123.2(9) . . ?
C12 C10 C9 117.8(10) . . ?
C7 C10 C9 118.8(9) . . ?
C13 C11 C9 124.4(8) . . ?
C13 C11 H11A 117.8 . . ?
C9 C11 H11A 117.8 . . ?
C10 C12 C14 124.1(9) . . ?
C10 C12 H12A 117.9 . . ?
C14 C12 H12A 117.9 . . ?
C11 C13 C15 122.8(8) . . ?
C11 C13 C14 117.1(9) . . ?
C15 C13 C14 120.1(9) . . ?
C12 C14 C32 122.2(8) . . ?
C12 C14 C13 118.3(8) . . ?
C32 C14 C13 119.4(10) . . ?
C16 C15 C28 117.9(10) . . ?
C16 C15 C13 122.7(8) . . ?
C28 C15 C13 119.4(8) . . ?
C15 C16 C17 123.9(8) . . ?
C15 C16 H16A 118.0 . . ?
C17 C16 H16A 118.0 . . ?
C22 C17 C16 119.4(8) . . ?
C22 C17 C18 118.7(9) . . ?
C16 C17 C18 121.7(8) . . ?
C19 C18 C20 109.9(11) . . ?
C19 C18 C21 108.2(9) . . ?
C20 C18 C21 109.1(10) . . ?
C19 C18 C17 112.3(7) . . ?
C20 C18 C17 107.5(7) . . ?
C21 C18 C17 109.8(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C23 118.5(10) . . ?
C17 C22 H22A 120.8 . . ?
C23 C22 H22A 120.8 . . ?
C28 C23 C24 118.0(8) . . ?
C28 C23 C22 121.3(8) . . ?
C24 C23 C22 120.6(10) . . ?
C25 C24 C23 121.0(10) . . ?
C25 C24 C37 105.7(8) . . ?
C23 C24 C37 131.8(9) . . ?
C24 C25 C26 122.4(9) . . ?
C24 C25 C38 103.7(10) . . ?
C26 C25 C38 132.7(8) . . ?
C25 C26 C29 121.7(9) . . ?
C25 C26 C27 119.4(8) . . ?
C29 C26 C27 118.6(10) . . ?
C32 C27 C26 120.7(8) . . ?
C32 C27 C28 122.6(8) . . ?
C26 C27 C28 116.7(10) . . ?
C23 C28 C15 118.9(8) . . ?
C23 C28 C27 122.2(9) . . ?
C15 C28 C27 118.8(9) . . ?
C30 C29 C26 120.4(10) . . ?
C30 C29 H29A 119.8 . . ?
C26 C29 H29A 119.8 . . ?
C29 C30 C31 117.6(9) . . ?
C29 C30 C33 119.5(9) . . ?
C31 C30 C33 122.9(10) . . ?
C30 C31 C32 125.7(11) . . ?
C30 C31 H31A 117.2 . . ?
C32 C31 H31A 117.2 . . ?
C27 C32 C31 116.7(9) . . ?
C27 C32 C14 119.1(8) . . ?
C31 C32 C14 124.1(10) . . ?
C35 C33 C34 110.3(11) . . ?
C35 C33 C36 111.1(12) . . ?
C34 C33 C36 107.3(9) . . ?
C35 C33 C30 110.8(9) . . ?
C34 C33 C30 110.5(10) . . ?
C36 C33 C30 106.9(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 C24 102.0(8) . . ?
O2 C37 C39 99.7(6) . . ?
C24 C37 C39 105.7(7) . . ?
O2 C37 H37A 115.8 . . ?
C24 C37 H37A 115.8 . . ?
C39 C37 H37A 115.8 . . ?
O2 C38 C40 101.5(9) . . ?
O2 C38 C25 102.5(7) . . ?
C40 C38 C25 104.1(7) . . ?
O2 C38 H38A 115.6 . . ?
C40 C38 H38A 115.6 . . ?
C25 C38 H38A 115.6 . . ?
C41 C39 C40 121.1(9) . . ?
C41 C39 C37 134.1(8) . . ?
C40 C39 C37 104.4(8) . . ?
C42 C40 C39 122.6(9) . . ?
C42 C40 C38 134.0(9) . . ?
C39 C40 C38 103.2(8) . . ?
C39 C41 C43 118.5(8) . . ?
C39 C41 H41A 120.8 . . ?
C43 C41 H41A 120.8 . . ?
C40 C42 C44 120.2(9) . . ?
C40 C42 H42A 119.9 . . ?
C44 C42 H42A 119.9 . . ?
C45 C43 C41 123.7(8) . . ?
C45 C43 C44 117.5(8) . . ?
C41 C43 C44 118.7(8) . . ?
C60 C44 C42 123.1(8) . . ?
C60 C44 C43 117.9(8) . . ?
C42 C44 C43 119.0(8) . . ?
C43 C45 C46 124.5(8) . . ?
C43 C45 H45A 117.8 . . ?
C46 C45 H45A 117.8 . . ?
C45 C46 C47 122.9(7) . . ?
C45 C46 C59 117.6(8) . . ?
C47 C46 C59 119.5(7) . . ?
C48 C47 C56 116.5(8) . . ?
C48 C47 C46 123.9(8) . . ?
C56 C47 C46 119.6(7) . . ?
C49 C48 C47 125.7(8) . . ?
C49 C48 H48A 117.2 . . ?
C47 C48 H48A 117.1 . . ?
C48 C49 C54 117.1(7) . . ?
C48 C49 C50 122.2(8) . . ?
C54 C49 C50 120.4(8) . . ?
C52 C50 C51 107.6(10) . . ?
C52 C50 C53 110.9(12) . . ?
C51 C50 C53 110.6(13) . . ?
C52 C50 C49 110.6(8) . . ?
C51 C50 C49 109.3(8) . . ?
C53 C50 C49 107.9(8) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.4 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 C55 121.4(8) . . ?
C49 C54 H54A 119.3 . . ?
C55 C54 H54A 119.3 . . ?
C56 C55 C2 119.1(7) . 3_655 ?
C56 C55 C54 118.8(8) . . ?
C2 C55 C54 121.9(8) 3_655 . ?
C55 C56 C47 120.2(7) . . ?
C55 C56 C57 119.0(8) . . ?
C47 C56 C57 120.7(7) . . ?
C64 C57 C58 118.7(7) . . ?
C64 C57 C56 121.0(7) . . ?
C58 C57 C56 120.0(7) . . ?
C61 C58 C57 118.8(7) . . ?
C61 C58 C59 122.1(7) . . ?
C57 C58 C59 119.1(7) . . ?
C60 C59 C58 122.0(7) . . ?
C60 C59 C46 117.8(7) . . ?
C58 C59 C46 120.1(7) . . ?
C59 C60 C44 124.6(8) . . ?
C59 C60 H60A 117.7 . . ?
C44 C60 H60A 117.7 . . ?
C58 C61 C62 123.2(8) . . ?
C58 C61 H61A 118.4 . . ?
C62 C61 H61A 118.4 . . ?
C63 C62 C61 117.6(8) . . ?
C63 C62 C65 122.6(8) . . ?
C61 C62 C65 119.8(8) . . ?
C62 C63 C64 121.5(8) . . ?
C62 C63 H63A 119.3 . . ?
C64 C63 H63A 119.3 . . ?
C63 C64 C1 122.4(8) . 3_655 ?
C63 C64 C57 120.3(7) . . ?
C1 C64 C57 117.2(7) 3_655 . ?
C68 C65 C66 110.1(16) . . ?
C68 C65 C67 107.3(17) . . ?
C66 C65 C67 107.2(14) . . ?
C68 C65 C62 112.9(9) . . ?
C66 C65 C62 111.2(8) . . ?
C67 C65 C62 107.8(8) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C84 C69 C70 127(3) 3_656 . ?
C84 C69 C80 108(3) 3_656 3_656 ?
C70 C69 C80 110.4(14) . 3_656 ?
C96 C70 C69 119.2(15) . . ?
C96 C70 C71 114.9(15) . . ?
C69 C70 C71 114.6(16) . . ?
C72 C71 C94 133.8(19) . . ?
C72 C71 C70 107(2) . . ?
C94 C71 C70 104.4(14) . . ?
C71 C72 C74 110(3) . . ?
C71 C72 C73 143(2) . . ?
C74 C72 C73 94.5(12) . . ?
C87 C73 C84 138(3) 3_656 3_656 ?
C87 C73 C72 116(2) 3_656 . ?
C84 C73 C72 94(2) 3_656 . ?
C75 C74 C93 116.3(14) . . ?
C75 C74 C72 112.2(16) . . ?
C93 C74 C72 118.4(16) . . ?
C74 C75 C76 120.4(15) . . ?
C74 C75 C87 107.1(15) . 3_656 ?
C76 C75 C87 119.4(16) . 3_656 ?
C77 C76 C75 120(2) . . ?
C77 C76 C98 112(2) . 3_656 ?
C75 C76 C98 116.5(17) . 3_656 ?
C76 C77 C78 125(2) . . ?
C76 C77 C79 109.7(19) . . ?
C78 C77 C79 115.5(16) . . ?
C77 C78 C93 124.7(16) . . ?
C77 C78 C82 120.2(15) . . ?
C93 C78 C82 102.9(14) . . ?
C80 C79 C97 135.2(19) . 3_656 ?
C80 C79 C77 114.5(16) . . ?
C97 C79 C77 98.2(17) 3_656 . ?
C79 C80 C81 124(2) . . ?
C79 C80 C69 114.6(15) . 3_656 ?
C81 C80 C69 106.6(19) . 3_656 ?
C82 C81 C80 136(4) . . ?
C82 C81 C83 117(3) . . ?
C80 C81 C83 102.2(19) . . ?
C81 C82 C91 132(3) . . ?
C81 C82 C78 110(2) . . ?
C91 C82 C78 103(2) . . ?
C84 C83 C85 132(3) . . ?
C84 C83 C81 103(3) . . ?
C85 C83 C81 110.0(15) . . ?
C69 C84 C83 120(5) 3_656 . ?
C69 C84 C73 132(4) 3_656 3_656 ?
C83 C84 C73 99(3) . 3_656 ?
C83 C85 C90 129(2) . . ?
C83 C85 C86 118(2) . . ?
C90 C85 C86 100(2) . . ?
C87 C86 C88 121.3(19) . . ?
C87 C86 C85 113.4(19) . . ?
C88 C86 C85 111.3(18) . . ?
C73 C87 C86 119(3) 3_656 . ?
C73 C87 C75 110(2) 3_656 3_656 ?
C86 C87 C75 120.1(19) . 3_656 ?
C86 C88 C98 124.8(19) . . ?
C86 C88 C89 116(2) . . ?
C98 C88 C89 108(2) . . ?
C95 C89 C88 150(4) . . ?
C95 C89 C90 103(3) . . ?
C88 C89 C90 94(2) . . ?
C85 C90 C91 111.4(17) . . ?
C85 C90 C89 118(2) . . ?
C91 C90 C89 120(2) . . ?
C82 C91 C92 108.5(18) . . ?
C82 C91 C90 120(2) . . ?
C92 C91 C90 117.4(15) . . ?
C93 C92 C91 116.0(17) . . ?
C93 C92 C94 121(2) . . ?
C91 C92 C94 113.2(16) . . ?
C92 C93 C78 109.6(17) . . ?
C92 C93 C74 123.6(19) . . ?
C78 C93 C74 113.5(14) . . ?
C95 C94 C71 121(2) . . ?
C95 C94 C92 115(2) . . ?
C71 C94 C92 111.5(14) . . ?
C89 C95 C94 149(3) . . ?
C89 C95 C96 95(3) . . ?
C94 C95 C96 101.0(17) . . ?
C97 C96 C70 126.9(18) . . ?
C97 C96 C95 119.8(15) . . ?
C70 C96 C95 99.0(12) . . ?
C96 C97 C79 113(2) . 3_656 ?
C96 C97 C98 119(2) . . ?
C79 C97 C98 117(2) 3_656 . ?
C88 C98 C97 125.6(18) . . ?
C88 C98 C76 117.8(17) . 3_656 ?
C97 C98 C76 103.3(18) . 3_656 ?
C101 C102 C103 121.1(17) . . ?
C101 C102 H10A 119.5 . . ?
C103 C102 H10A 119.5 . . ?
C104 C103 C102 118(2) . . ?
C104 C103 H10B 120.9 . . ?
C102 C103 H10B 120.9 . . ?
C102 C101 C100 116.6(16) . . ?
C102 C101 H10C 121.7 . . ?
C100 C101 H10C 121.7 . . ?
C99 C105 H10D 109.5 . . ?
C99 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C99 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C103 C104 C99 125(2) . . ?
C103 C104 H10G 117.6 . . ?
C99 C104 H10G 117.5 . . ?
C99 C100 C101 125.5(17) . . ?
C99 C100 H10H 117.2 . . ?
C101 C100 H10H 117.2 . . ?
C104 C99 C100 113.7(19) . . ?
C104 C99 C105 128(2) . . ?
C100 C99 C105 118.1(17) . . ?
C106 C107 Cl2 109.9(19) . . ?
C106 C107 H10I 109.7 . . ?
Cl2 C107 H10I 109.7 . . ?
C106 C107 H10J 109.7 . . ?
Cl2 C107 H10J 109.7 . . ?
H10I C107 H10J 108.2 . . ?
C107 C106 Cl1 116.7(17) . . ?
C107 C106 H10K 108.1 . . ?
Cl1 C106 H10K 108.1 . . ?
C107 C106 H10L 108.1 . . ?
Cl1 C106 H10L 108.1 . . ?
H10K C106 H10L 107.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.431(11) . ?
O1 C4 1.455(11) . ?
O2 C38 1.437(12) . ?
O2 C37 1.495(10) . ?
C1 C2 1.380(12) . ?
C1 C64 1.408(12) 3_655 ?
C1 C3 1.526(13) . ?
C2 C55 1.413(12) 3_655 ?
C2 C4 1.509(13) . ?
C3 C5 1.521(14) . ?
C3 H3A 1.0000 . ?
C4 C6 1.494(15) . ?
C4 H4A 1.0000 . ?
C5 C8 1.326(13) . ?
C5 C6 1.444(12) . ?
C6 C7 1.344(14) . ?
C7 C10 1.402(14) . ?
C7 H7A 0.9500 . ?
C8 C9 1.427(13) . ?
C8 H8A 0.9500 . ?
C9 C11 1.403(13) . ?
C9 C10 1.445(12) . ?
C10 C12 1.377(13) . ?
C11 C13 1.386(12) . ?
C11 H11A 0.9500 . ?
C12 C14 1.410(14) . ?
C12 H12A 0.9500 . ?
C13 C15 1.442(13) . ?
C13 C14 1.452(12) . ?
C14 C32 1.449(13) . ?
C15 C16 1.379(12) . ?
C15 C28 1.421(13) . ?
C16 C17 1.384(12) . ?
C16 H16A 0.9500 . ?
C17 C22 1.384(12) . ?
C17 C18 1.585(12) . ?
C18 C19 1.495(15) . ?
C18 C20 1.518(13) . ?
C18 C21 1.544(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.428(12) . ?
C22 H22A 0.9500 . ?
C23 C28 1.405(13) . ?
C23 C24 1.417(12) . ?
C24 C25 1.375(13) . ?
C24 C37 1.504(15) . ?
C25 C26 1.406(14) . ?
C25 C38 1.554(15) . ?
C26 C29 1.437(12) . ?
C26 C27 1.441(13) . ?
C27 C32 1.373(13) . ?
C27 C28 1.461(12) . ?
C29 C30 1.374(15) . ?
C29 H29A 0.9500 . ?
C30 C31 1.381(13) . ?
C30 C33 1.539(13) . ?
C31 C32 1.400(11) . ?
C31 H31A 0.9500 . ?
C33 C35 1.512(18) . ?
C33 C34 1.516(16) . ?
C33 C36 1.532(15) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.533(13) . ?
C37 H37A 1.0000 . ?
C38 C40 1.547(14) . ?
C38 H38A 1.0000 . ?
C39 C41 1.357(13) . ?
C39 C40 1.419(13) . ?
C40 C42 1.320(12) . ?
C41 C43 1.443(12) . ?
C41 H41A 0.9500 . ?
C42 C44 1.405(13) . ?
C42 H42A 0.9500 . ?
C43 C45 1.386(12) . ?
C43 C44 1.455(12) . ?
C44 C60 1.398(11) . ?
C45 C46 1.411(12) . ?
C45 H45A 0.9500 . ?
C46 C47 1.443(12) . ?
C46 C59 1.450(11) . ?
C47 C48 1.385(10) . ?
C47 C56 1.411(12) . ?
C48 C49 1.366(12) . ?
C48 H48A 0.9500 . ?
C49 C54 1.370(13) . ?
C49 C50 1.573(11) . ?
C50 C52 1.485(15) . ?
C50 C51 1.515(14) . ?
C50 C53 1.516(16) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.422(11) . ?
C54 H54A 0.9500 . ?
C55 C56 1.406(12) . ?
C56 C57 1.454(11) . ?
C57 C64 1.410(11) . ?
C57 C58 1.422(11) . ?
C58 C61 1.369(11) . ?
C58 C59 1.444(11) . ?
C59 C60 1.386(11) . ?
C60 H60A 0.9500 . ?
C61 C62 1.422(12) . ?
C61 H61A 0.9500 . ?
C62 C63 1.365(12) . ?
C62 C65 1.544(12) . ?
C63 C64 1.407(11) . ?
C63 H63A 0.9500 . ?
C65 C68 1.413(17) . ?
C65 C66 1.478(18) . ?
C65 C67 1.514(17) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C84 1.20(4) 3_656 ?
C69 C70 1.45(2) . ?
C69 C80 1.67(2) 3_656 ?
C70 C96 1.41(2) . ?
C70 C71 1.55(2) . ?
C71 C72 1.28(2) . ?
C71 C94 1.47(2) . ?
C72 C74 1.57(3) . ?
C72 C73 1.60(4) . ?
C73 C87 1.24(3) 3_656 ?
C73 C84 1.50(6) 3_656 ?
C74 C75 1.391(19) . ?
C74 C93 1.48(2) . ?
C75 C76 1.44(2) . ?
C75 C87 1.49(2) 3_656 ?
C76 C77 1.23(2) . ?
C76 C98 1.48(2) 3_656 ?
C77 C78 1.25(2) . ?
C77 C79 1.65(2) . ?
C78 C93 1.44(2) . ?
C78 C82 1.71(3) . ?
C79 C80 1.219(19) . ?
C79 C97 1.33(2) 3_656 ?
C80 C81 1.36(2) . ?
C81 C82 1.07(3) . ?
C81 C83 1.74(4) . ?
C82 C91 1.37(2) . ?
C83 C84 1.35(3) . ?
C83 C85 1.37(3) . ?
C85 C90 1.37(3) . ?
C85 C86 1.53(2) . ?
C86 C87 1.33(2) . ?
C86 C88 1.34(2) . ?
C88 C98 1.40(2) . ?
C88 C89 1.47(3) . ?
C89 C95 1.11(2) . ?
C89 C90 1.61(4) . ?
C90 C91 1.53(3) . ?
C91 C92 1.46(2) . ?
C92 C93 1.30(2) . ?
C92 C94 1.51(2) . ?
C94 C95 1.31(2) . ?
C95 C96 1.92(3) . ?
C96 C97 1.32(2) . ?
C97 C98 1.40(2) . ?
C102 C101 1.392(10) . ?
C102 C103 1.392(10) . ?
C102 H10A 0.9500 . ?
C103 C104 1.381(10) . ?
C103 H10B 0.9500 . ?
C101 C100 1.402(10) . ?
C101 H10C 0.9500 . ?
C105 C99 1.569(10) . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C104 C99 1.387(10) . ?
C104 H10G 0.9500 . ?
C100 C99 1.389(10) . ?
C100 H10H 0.9500 . ?
Cl1 C106 1.69(2) . ?
Cl2 C107 1.604(17) . ?
C107 C106 1.42(2) . ?
C107 H10I 0.9900 . ?
C107 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C64 C1 C2 C55 0.7(14) 3_655 . . 3_655 ?
C3 C1 C2 C55 -164.2(8) . . . 3_655 ?
C64 C1 C2 C4 165.9(9) 3_655 . . . ?
C3 C1 C2 C4 1.0(10) . . . . ?
C4 O1 C3 C5 -55.3(8) . . . . ?
C4 O1 C3 C1 51.9(9) . . . . ?
C2 C1 C3 O1 -34.0(9) . . . . ?
C64 C1 C3 O1 163.4(9) 3_655 . . . ?
C2 C1 C3 C5 71.1(9) . . . . ?
C64 C1 C3 C5 -91.6(11) 3_655 . . . ?
C3 O1 C4 C6 55.2(8) . . . . ?
C3 O1 C4 C2 -50.5(9) . . . . ?
C1 C2 C4 O1 31.4(10) . . . . ?
C55 C2 C4 O1 -165.5(9) 3_655 . . . ?
C1 C2 C4 C6 -73.3(9) . . . . ?
C55 C2 C4 C6 89.8(11) 3_655 . . . ?
O1 C3 C5 C8 -153.5(9) . . . . ?
C1 C3 C5 C8 99.9(11) . . . . ?
O1 C3 C5 C6 35.3(8) . . . . ?
C1 C3 C5 C6 -71.3(8) . . . . ?
C8 C5 C6 C7 1.1(13) . . . . ?
C3 C5 C6 C7 173.7(8) . . . . ?
C8 C5 C6 C4 -173.1(8) . . . . ?
C3 C5 C6 C4 -0.6(9) . . . . ?
O1 C4 C6 C7 153.5(10) . . . . ?
C2 C4 C6 C7 -101.6(12) . . . . ?
O1 C4 C6 C5 -33.7(8) . . . . ?
C2 C4 C6 C5 71.3(8) . . . . ?
C5 C6 C7 C10 -1.8(13) . . . . ?
C4 C6 C7 C10 170.2(10) . . . . ?
C6 C5 C8 C9 0.6(12) . . . . ?
C3 C5 C8 C9 -169.2(9) . . . . ?
C5 C8 C9 C11 178.1(7) . . . . ?
C5 C8 C9 C10 -1.6(11) . . . . ?
C6 C7 C10 C12 -175.3(8) . . . . ?
C6 C7 C10 C9 0.9(12) . . . . ?
C11 C9 C10 C12 -2.5(11) . . . . ?
C8 C9 C10 C12 177.3(7) . . . . ?
C11 C9 C10 C7 -178.8(7) . . . . ?
C8 C9 C10 C7 0.9(11) . . . . ?
C8 C9 C11 C13 -176.4(7) . . . . ?
C10 C9 C11 C13 3.3(11) . . . . ?
C7 C10 C12 C14 177.2(8) . . . . ?
C9 C10 C12 C14 1.0(11) . . . . ?
C9 C11 C13 C15 176.3(7) . . . . ?
C9 C11 C13 C14 -2.4(11) . . . . ?
C10 C12 C14 C32 -175.8(7) . . . . ?
C10 C12 C14 C13 -0.1(11) . . . . ?
C11 C13 C14 C12 0.7(10) . . . . ?
C15 C13 C14 C12 -178.0(7) . . . . ?
C11 C13 C14 C32 176.6(7) . . . . ?
C15 C13 C14 C32 -2.2(10) . . . . ?
C11 C13 C15 C16 -5.6(11) . . . . ?
C14 C13 C15 C16 173.2(7) . . . . ?
C11 C13 C15 C28 176.4(7) . . . . ?
C14 C13 C15 C28 -4.9(10) . . . . ?
C28 C15 C16 C17 -0.5(11) . . . . ?
C13 C15 C16 C17 -178.6(7) . . . . ?
C15 C16 C17 C22 -1.7(11) . . . . ?
C15 C16 C17 C18 173.2(7) . . . . ?
C22 C17 C18 C19 -34.6(11) . . . . ?
C16 C17 C18 C19 150.4(9) . . . . ?
C22 C17 C18 C20 86.4(11) . . . . ?
C16 C17 C18 C20 -88.6(12) . . . . ?
C22 C17 C18 C21 -155.0(8) . . . . ?
C16 C17 C18 C21 30.1(10) . . . . ?
C16 C17 C22 C23 0.8(10) . . . . ?
C18 C17 C22 C23 -174.2(6) . . . . ?
C17 C22 C23 C28 2.3(10) . . . . ?
C17 C22 C23 C24 178.5(7) . . . . ?
C28 C23 C24 C25 5.2(12) . . . . ?
C22 C23 C24 C25 -171.2(7) . . . . ?
C28 C23 C24 C37 169.2(8) . . . . ?
C22 C23 C24 C37 -7.2(13) . . . . ?
C23 C24 C25 C26 -0.5(13) . . . . ?
C37 C24 C25 C26 -168.1(8) . . . . ?
C23 C24 C25 C38 168.2(7) . . . . ?
C37 C24 C25 C38 0.6(9) . . . . ?
C24 C25 C26 C29 170.8(8) . . . . ?
C38 C25 C26 C29 5.8(14) . . . . ?
C24 C25 C26 C27 -4.0(12) . . . . ?
C38 C25 C26 C27 -168.9(8) . . . . ?
C25 C26 C27 C32 -179.5(7) . . . . ?
C29 C26 C27 C32 5.6(11) . . . . ?
C25 C26 C27 C28 3.5(10) . . . . ?
C29 C26 C27 C28 -171.4(7) . . . . ?
C24 C23 C28 C15 179.2(7) . . . . ?
C22 C23 C28 C15 -4.5(11) . . . . ?
C24 C23 C28 C27 -5.6(11) . . . . ?
C22 C23 C28 C27 170.8(7) . . . . ?
C16 C15 C28 C23 3.5(10) . . . . ?
C13 C15 C28 C23 -178.3(7) . . . . ?
C16 C15 C28 C27 -171.9(6) . . . . ?
C13 C15 C28 C27 6.3(10) . . . . ?
C32 C27 C28 C23 -175.7(7) . . . . ?
C26 C27 C28 C23 1.3(10) . . . . ?
C32 C27 C28 C15 -0.4(10) . . . . ?
C26 C27 C28 C15 176.5(7) . . . . ?
C25 C26 C29 C30 -177.0(8) . . . . ?
C27 C26 C29 C30 -2.2(12) . . . . ?
C26 C29 C30 C31 -1.2(12) . . . . ?
C26 C29 C30 C33 176.7(8) . . . . ?
C29 C30 C31 C32 1.5(13) . . . . ?
C33 C30 C31 C32 -176.3(8) . . . . ?
C26 C27 C32 C31 -5.3(11) . . . . ?
C28 C27 C32 C31 171.6(7) . . . . ?
C26 C27 C32 C14 176.4(7) . . . . ?
C28 C27 C32 C14 -6.8(11) . . . . ?
C30 C31 C32 C27 1.8(12) . . . . ?
C30 C31 C32 C14 -180.0(7) . . . . ?
C12 C14 C32 C27 -176.3(7) . . . . ?
C13 C14 C32 C27 8.0(10) . . . . ?
C12 C14 C32 C31 5.4(11) . . . . ?
C13 C14 C32 C31 -170.2(7) . . . . ?
C29 C30 C33 C35 167.0(11) . . . . ?
C31 C30 C33 C35 -15.3(14) . . . . ?
C29 C30 C33 C34 44.6(12) . . . . ?
C31 C30 C33 C34 -137.7(10) . . . . ?
C29 C30 C33 C36 -71.8(12) . . . . ?
C31 C30 C33 C36 105.9(11) . . . . ?
C38 O2 C37 C24 52.3(8) . . . . ?
C38 O2 C37 C39 -56.2(9) . . . . ?
C25 C24 C37 O2 -33.3(8) . . . . ?
C23 C24 C37 O2 161.0(8) . . . . ?
C25 C24 C37 C39 70.5(8) . . . . ?
C23 C24 C37 C39 -95.2(10) . . . . ?
C37 O2 C38 C40 55.8(8) . . . . ?
C37 O2 C38 C25 -51.6(8) . . . . ?
C24 C25 C38 O2 33.9(9) . . . . ?
C26 C25 C38 O2 -159.1(9) . . . . ?
C24 C25 C38 C40 -71.6(9) . . . . ?
C26 C25 C38 C40 95.4(11) . . . . ?
O2 C37 C39 C41 -152.0(11) . . . . ?
C24 C37 C39 C41 102.6(12) . . . . ?
O2 C37 C39 C40 35.9(10) . . . . ?
C24 C37 C39 C40 -69.6(9) . . . . ?
C41 C39 C40 C42 0.2(15) . . . . ?
C37 C39 C40 C42 173.7(10) . . . . ?
C41 C39 C40 C38 -175.0(9) . . . . ?
C37 C39 C40 C38 -1.5(10) . . . . ?
O2 C38 C40 C42 150.5(11) . . . . ?
C25 C38 C40 C42 -103.3(12) . . . . ?
O2 C38 C40 C39 -35.1(9) . . . . ?
C25 C38 C40 C39 71.1(9) . . . . ?
C40 C39 C41 C43 0.6(14) . . . . ?
C37 C39 C41 C43 -170.6(10) . . . . ?
C39 C40 C42 C44 -1.7(15) . . . . ?
C38 C40 C42 C44 171.8(10) . . . . ?
C39 C41 C43 C45 176.6(9) . . . . ?
C39 C41 C43 C44 0.1(13) . . . . ?
C40 C42 C44 C60 -178.7(9) . . . . ?
C40 C42 C44 C43 2.4(14) . . . . ?
C45 C43 C44 C60 2.7(12) . . . . ?
C41 C43 C44 C60 179.4(8) . . . . ?
C45 C43 C44 C42 -178.2(8) . . . . ?
C41 C43 C44 C42 -1.6(12) . . . . ?
C41 C43 C45 C46 -175.8(8) . . . . ?
C44 C43 C45 C46 0.7(13) . . . . ?
C43 C45 C46 C47 176.3(8) . . . . ?
C43 C45 C46 C59 -2.8(12) . . . . ?
C45 C46 C47 C48 -8.6(13) . . . . ?
C59 C46 C47 C48 170.5(8) . . . . ?
C45 C46 C47 C56 173.0(8) . . . . ?
C59 C46 C47 C56 -7.8(11) . . . . ?
C56 C47 C48 C49 -1.1(12) . . . . ?
C46 C47 C48 C49 -179.5(8) . . . . ?
C47 C48 C49 C54 -3.2(13) . . . . ?
C47 C48 C49 C50 171.5(8) . . . . ?
C48 C49 C50 C52 38.4(12) . . . . ?
C54 C49 C50 C52 -147.1(10) . . . . ?
C48 C49 C50 C51 156.7(11) . . . . ?
C54 C49 C50 C51 -28.8(14) . . . . ?
C48 C49 C50 C53 -83.0(14) . . . . ?
C54 C49 C50 C53 91.5(14) . . . . ?
C48 C49 C54 C55 4.1(13) . . . . ?
C50 C49 C54 C55 -170.7(8) . . . . ?
C49 C54 C55 C56 -0.7(13) . . . . ?
C49 C54 C55 C2 174.8(9) . . . 3_655 ?
C2 C55 C56 C47 -179.4(8) 3_655 . . . ?
C54 C55 C56 C47 -3.7(12) . . . . ?
C2 C55 C56 C57 -4.0(12) 3_655 . . . ?
C54 C55 C56 C57 171.6(8) . . . . ?
C48 C47 C56 C55 4.6(11) . . . . ?
C46 C47 C56 C55 -177.0(7) . . . . ?
C48 C47 C56 C57 -170.7(7) . . . . ?
C46 C47 C56 C57 7.8(11) . . . . ?
C55 C56 C57 C64 -0.8(11) . . . . ?
C47 C56 C57 C64 174.5(7) . . . . ?
C55 C56 C57 C58 -175.1(7) . . . . ?
C47 C56 C57 C58 0.3(11) . . . . ?
C64 C57 C58 C61 -1.3(11) . . . . ?
C56 C57 C58 C61 173.1(7) . . . . ?
C64 C57 C58 C59 177.5(7) . . . . ?
C56 C57 C58 C59 -8.1(11) . . . . ?
C61 C58 C59 C60 4.4(12) . . . . ?
C57 C58 C59 C60 -174.4(7) . . . . ?
C61 C58 C59 C46 -173.3(8) . . . . ?
C57 C58 C59 C46 7.9(11) . . . . ?
C45 C46 C59 C60 1.4(11) . . . . ?
C47 C46 C59 C60 -177.8(7) . . . . ?
C45 C46 C59 C58 179.2(7) . . . . ?
C47 C46 C59 C58 0.0(11) . . . . ?
C58 C59 C60 C44 -175.5(8) . . . . ?
C46 C59 C60 C44 2.2(13) . . . . ?
C42 C44 C60 C59 176.7(9) . . . . ?
C43 C44 C60 C59 -4.3(13) . . . . ?
C57 C58 C61 C62 -0.2(12) . . . . ?
C59 C58 C61 C62 -179.0(8) . . . . ?
C58 C61 C62 C63 1.9(13) . . . . ?
C58 C61 C62 C65 179.1(8) . . . . ?
C61 C62 C63 C64 -2.0(13) . . . . ?
C65 C62 C63 C64 -179.2(8) . . . . ?
C62 C63 C64 C1 -177.3(9) . . . 3_655 ?
C62 C63 C64 C57 0.6(13) . . . . ?
C58 C57 C64 C63 1.2(11) . . . . ?
C56 C57 C64 C63 -173.2(7) . . . . ?
C58 C57 C64 C1 179.1(8) . . . 3_655 ?
C56 C57 C64 C1 4.8(11) . . . 3_655 ?
C63 C62 C65 C68 -15(2) . . . . ?
C61 C62 C65 C68 168.1(17) . . . . ?
C63 C62 C65 C66 -139.2(14) . . . . ?
C61 C62 C65 C66 43.7(16) . . . . ?
C63 C62 C65 C67 103.5(14) . . . . ?
C61 C62 C65 C67 -73.5(14) . . . . ?
C84 C69 C70 C96 -134(2) 3_656 . . . ?
C80 C69 C70 C96 -1.0(16) 3_656 . . . ?
C84 C69 C70 C71 8(3) 3_656 . . . ?
C80 C69 C70 C71 141.0(11) 3_656 . . . ?
C96 C70 C71 C72 143.5(13) . . . . ?
C69 C70 C71 C72 -0.2(15) . . . . ?
C96 C70 C71 C94 -2.2(14) . . . . ?
C69 C70 C71 C94 -145.8(12) . . . . ?
C94 C71 C72 C74 -15(2) . . . . ?
C70 C71 C72 C74 -145.6(12) . . . . ?
C94 C71 C72 C73 114(4) . . . . ?
C70 C71 C72 C73 -16(3) . . . . ?
C71 C72 C73 C87 -130(3) . . . 3_656 ?
C74 C72 C73 C87 3.3(17) . . . 3_656 ?
C71 C72 C73 C84 20(3) . . . 3_656 ?
C74 C72 C73 C84 153.0(13) . . . 3_656 ?
C71 C72 C74 C75 148.5(13) . . . . ?
C73 C72 C74 C75 -3.6(13) . . . . ?
C71 C72 C74 C93 8.6(19) . . . . ?
C73 C72 C74 C93 -143.4(12) . . . . ?
C93 C74 C75 C76 3.0(16) . . . . ?
C72 C74 C75 C76 -137.8(12) . . . . ?
C93 C74 C75 C87 143.8(11) . . . 3_656 ?
C72 C74 C75 C87 3.0(13) . . . 3_656 ?
C74 C75 C76 C77 -2(2) . . . . ?
C87 C75 C76 C77 -137.9(17) 3_656 . . . ?
C74 C75 C76 C98 138.6(13) . . . 3_656 ?
C87 C75 C76 C98 2.5(19) 3_656 . . 3_656 ?
C75 C76 C77 C78 -1(2) . . . . ?
C98 C76 C77 C78 -143.4(16) 3_656 . . . ?
C75 C76 C77 C79 141.8(14) . . . . ?
C98 C76 C77 C79 -0.3(18) 3_656 . . . ?
C76 C77 C78 C93 3(2) . . . . ?
C79 C77 C78 C93 -138.3(13) . . . . ?
C76 C77 C78 C82 138.9(16) . . . . ?
C79 C77 C78 C82 -2.4(17) . . . . ?
C76 C77 C79 C80 -147.0(15) . . . . ?
C78 C77 C79 C80 -0.2(18) . . . . ?
C76 C77 C79 C97 1.5(17) . . . 3_656 ?
C78 C77 C79 C97 148.3(14) . . . 3_656 ?
C97 C79 C80 C81 -128(2) 3_656 . . . ?
C77 C79 C80 C81 5(2) . . . . ?
C97 C79 C80 C69 6(3) 3_656 . . 3_656 ?
C77 C79 C80 C69 139.2(12) . . . 3_656 ?
C79 C80 C81 C82 -10(3) . . . . ?
C69 C80 C81 C82 -147(2) 3_656 . . . ?
C79 C80 C81 C83 141.8(17) . . . . ?
C69 C80 C81 C83 4.9(14) 3_656 . . . ?
C80 C81 C82 C91 136(3) . . . . ?
C83 C81 C82 C91 -13(4) . . . . ?
C80 C81 C82 C78 6(3) . . . . ?
C83 C81 C82 C78 -142.5(15) . . . . ?
C77 C78 C82 C81 0(2) . . . . ?
C93 C78 C82 C81 144.1(16) . . . . ?
C77 C78 C82 C91 -143.5(13) . . . . ?
C93 C78 C82 C91 0.6(13) . . . . ?
C82 C81 C83 C84 152(2) . . . . ?
C80 C81 C83 C84 -6.5(18) . . . . ?
C82 C81 C83 C85 7(2) . . . . ?
C80 C81 C83 C85 -150.8(13) . . . . ?
C85 C83 C84 C69 139(3) . . . 3_656 ?
C81 C83 C84 C69 6(3) . . . 3_656 ?
C85 C83 C84 C73 -12(3) . . . 3_656 ?
C81 C83 C84 C73 -145.0(15) . . . 3_656 ?
C84 C83 C85 C90 -125(3) . . . . ?
C81 C83 C85 C90 6(3) . . . . ?
C84 C83 C85 C86 8(3) . . . . ?
C81 C83 C85 C86 138.4(15) . . . . ?
C83 C85 C86 C87 0(2) . . . . ?
C90 C85 C86 C87 144.3(16) . . . . ?
C83 C85 C86 C88 -141.2(17) . . . . ?
C90 C85 C86 C88 3(2) . . . . ?
C88 C86 C87 C73 138(2) . . . 3_656 ?
C85 C86 C87 C73 1(2) . . . 3_656 ?
C88 C86 C87 C75 -3(3) . . . 3_656 ?
C85 C86 C87 C75 -139.2(15) . . . 3_656 ?
C87 C86 C88 C98 2(3) . . . . ?
C85 C86 C88 C98 139.1(18) . . . . ?
C87 C86 C88 C89 -137.6(18) . . . . ?
C85 C86 C88 C89 0(2) . . . . ?
C86 C88 C89 C95 123(6) . . . . ?
C98 C88 C89 C95 -23(7) . . . . ?
C86 C88 C89 C90 -2(2) . . . . ?
C98 C88 C89 C90 -148.3(16) . . . . ?
C83 C85 C90 C91 -11(3) . . . . ?
C86 C85 C90 C91 -150.3(12) . . . . ?
C83 C85 C90 C89 133(2) . . . . ?
C86 C85 C90 C89 -5(2) . . . . ?
C95 C89 C90 C85 -150.2(19) . . . . ?
C88 C89 C90 C85 5(2) . . . . ?
C95 C89 C90 C91 -8(2) . . . . ?
C88 C89 C90 C91 146.9(14) . . . . ?
C81 C82 C91 C92 -132(3) . . . . ?
C78 C82 C91 C92 -0.4(13) . . . . ?
C81 C82 C91 C90 6(3) . . . . ?
C78 C82 C91 C90 138.0(14) . . . . ?
C85 C90 C91 C82 7(2) . . . . ?
C89 C90 C91 C82 -137.1(18) . . . . ?
C85 C90 C91 C92 141.7(16) . . . . ?
C89 C90 C91 C92 -2(2) . . . . ?
C82 C91 C92 C93 0.1(16) . . . . ?
C90 C91 C92 C93 -139.3(14) . . . . ?
C82 C91 C92 C94 146.3(12) . . . . ?
C90 C91 C92 C94 6.9(19) . . . . ?
C91 C92 C93 C78 0.4(16) . . . . ?
C94 C92 C93 C78 -143.0(13) . . . . ?
C91 C92 C93 C74 138.6(15) . . . . ?
C94 C92 C93 C74 -5(2) . . . . ?
C77 C78 C93 C92 141.3(15) . . . . ?
C82 C78 C93 C92 -0.6(14) . . . . ?
C77 C78 C93 C74 -1.4(17) . . . . ?
C82 C78 C93 C74 -143.3(10) . . . . ?
C75 C74 C93 C92 -138.3(15) . . . . ?
C72 C74 C93 C92 0(2) . . . . ?
C75 C74 C93 C78 -1.5(14) . . . . ?
C72 C74 C93 C78 136.8(13) . . . . ?
C72 C71 C94 C95 -128(2) . . . . ?
C70 C71 C94 C95 3.4(16) . . . . ?
C72 C71 C94 C92 11(2) . . . . ?
C70 C71 C94 C92 142.3(10) . . . . ?
C93 C92 C94 C95 142.6(16) . . . . ?
C91 C92 C94 C95 -1.8(19) . . . . ?
C93 C92 C94 C71 1.1(17) . . . . ?
C91 C92 C94 C71 -143.2(12) . . . . ?
C88 C89 C95 C94 -99(9) . . . . ?
C90 C89 C95 C94 24(5) . . . . ?
C88 C89 C95 C96 23(6) . . . . ?
C90 C89 C95 C96 145.8(12) . . . . ?
C71 C94 C95 C89 117(5) . . . . ?
C92 C94 C95 C89 -20(5) . . . . ?
C71 C94 C95 C96 -2.8(15) . . . . ?
C92 C94 C95 C96 -140.5(13) . . . . ?
C69 C70 C96 C97 4(2) . . . . ?
C71 C70 C96 C97 -137.8(16) . . . . ?
C69 C70 C96 C95 142.6(11) . . . . ?
C71 C70 C96 C95 0.7(12) . . . . ?
C70 C96 C97 C79 -7(2) . . . 3_656 ?
C95 C96 C97 C79 -137.9(15) . . . 3_656 ?
C70 C96 C97 C98 136.6(17) . . . . ?
C95 C96 C97 C98 6(2) . . . . ?
C86 C88 C98 C97 -135(2) . . . . ?
C89 C88 C98 C97 7(3) . . . . ?
C86 C88 C98 C76 -1(3) . . . 3_656 ?
C89 C88 C98 C76 141.1(15) . . . 3_656 ?
C96 C97 C98 C88 -5(3) . . . . ?
C79 C97 C98 C88 137(2) 3_656 . . . ?
C96 C97 C98 C76 -144.3(16) . . . 3_656 ?
C79 C97 C98 C76 -2(2) 3_656 . . 3_656 ?
C101 C102 C103 C104 0.0(9) . . . . ?
C103 C102 C101 C100 0.0(7) . . . . ?
C102 C103 C104 C99 0.0(10) . . . . ?
C102 C101 C100 C99 0.0(3) . . . . ?
C103 C104 C99 C100 0.0(7) . . . . ?
C103 C104 C99 C105 -176(2) . . . . ?
C101 C100 C99 C104 0.0(3) . . . . ?
C101 C100 C99 C105 176(2) . . . . ?
Cl2 C107 C106 Cl1 -71(2) . . . . ?
