#------------------------------------------------------------------------------
#$Date: 2024-05-05 03:42:13 +0200 (Sun 05 de May de 2024) $
#$Revision: 291571 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/12/1571216.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_1571216
loop_
_publ_author_name
'Shukla, Pragati'
'Ambhore, Madan D.'
'Anand, Venkataramanarao G.'
_publ_section_title
;
 Open shell (4n + 2)π and closed shell 4nπ
 planar core-modified decaphyrins.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              6022
_journal_page_last               6027
_journal_paper_doi               10.1039/d3sc05251f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C100 H74 Cl2 F6 O5 S10'
_chemical_formula_weight         1861.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-11 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.057(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.966(8)
_cell_length_b                   12.143(4)
_cell_length_c                   32.204(12)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.01
_cell_measurement_theta_min      2.35
_cell_volume                     9255(6)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_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  0.2624
_diffrn_reflns_av_unetI/netI     0.1658
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            343877
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_min         1.885
_exptl_absorpt_coefficient_mu    0.361
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3848
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         23152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.2413
_refine_ls_R_factor_gt           0.1170
_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)+(0.1160P)²+49.9305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2736
_refine_ls_wR_factor_ref         0.3327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10970
_reflns_number_total             23152
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05251f3.cif
_cod_data_source_block           T1_a
_cod_depositor_comments
'Adding full bibliography for 1571213--1571216.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571216
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
S6 S 0.70529(7) 1.16536(14) 0.59070(5) 0.0332(4) Uani 1 1 d . . . . .
S2 S 0.95403(7) 0.63776(14) 0.55216(5) 0.0310(4) Uani 1 1 d . . . . .
S5 S 0.84254(7) 1.05049(14) 0.52789(6) 0.0335(4) Uani 1 1 d . . . . .
S3 S 1.00145(7) 0.76629(14) 0.48683(6) 0.0338(4) Uani 1 1 d . . . . .
S7 S 0.59717(7) 1.22412(15) 0.62107(6) 0.0343(4) Uani 1 1 d . . . . .
S4 S 0.91863(7) 0.94770(15) 0.46639(6) 0.0370(4) Uani 1 1 d . . . . .
S1 S 0.83144(7) 0.71213(15) 0.54541(6) 0.0356(4) Uani 1 1 d . . . . .
S10 S 0.67475(7) 0.90064(14) 0.52286(6) 0.0357(4) Uani 1 1 d . . . . .
S9 S 0.57403(7) 1.06253(14) 0.48932(6) 0.0358(4) Uani 1 1 d . . . . .
S8 S 0.51615(7) 1.20305(15) 0.54351(6) 0.0381(4) Uani 1 1 d . . . . .
Cl1 Cl 0.3618(2) 0.6268(4) 0.5077(2) 0.1858(18) Uani 1 1 d . . . . .
Cl2 Cl 0.3076(2) 0.4708(4) 0.4527(2) 0.1858(18) Uani 1 1 d . . . . .
C34 C 1.0620(3) 0.5997(5) 0.5325(2) 0.0286(14) Uani 1 1 d . . . . .
C22 C 0.7512(3) 1.1535(5) 0.4996(2) 0.0321(15) Uani 1 1 d . . . . .
H22 H 0.716945 1.190561 0.497963 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7810(3) 1.1152(5) 0.5369(2) 0.0306(15) Uani 1 1 d . . . . .
C62 C 1.0142(3) 0.9034(6) 0.3711(2) 0.0347(16) Uani 1 1 d . . . . .
C33 C 1.0539(3) 0.6655(5) 0.4965(2) 0.0301(15) Uani 1 1 d . . . . .
C35 C 1.0240(2) 0.5904(5) 0.5615(2) 0.0286(14) Uani 1 1 d . . . . .
C39 C 0.8893(3) 0.6047(5) 0.6167(2) 0.0329(15) Uani 1 1 d . . . . .
C30 C 1.0207(3) 0.8033(5) 0.4388(2) 0.0321(15) Uani 1 1 d . . . . .
C69 C 1.0443(3) 1.0004(6) 0.3669(2) 0.0348(16) Uani 1 1 d . . . . .
C23 C 0.7768(3) 1.1318(5) 0.4648(2) 0.0350(16) Uani 1 1 d . . . . .
H23 H 0.761373 1.151959 0.437526 0.042 Uiso 1 1 calc R U . . .
C43 C 0.7681(3) 0.7755(6) 0.5509(2) 0.0351(16) Uani 1 1 d . . . . .
C7 C 0.4734(3) 1.2326(5) 0.4954(2) 0.0319(15) Uani 1 1 d . . . . .
C20 C 0.7694(3) 1.1206(5) 0.5790(2) 0.0315(15) Uani 1 1 d . . . . .
C47 C 1.1172(3) 0.5382(5) 0.5429(2) 0.0325(15) Uani 1 1 d . . . . .
C24 C 0.8278(3) 1.0771(5) 0.4748(2) 0.0325(15) Uani 1 1 d . . . . .
C71 C 0.7238(3) 1.1565(6) 0.7213(2) 0.0368(16) Uani 1 1 d . . . . .
C53 C 0.8876(3) 0.5520(6) 0.6580(2) 0.0352(16) Uani 1 1 d . . . . .
C25 C 0.8653(3) 1.0375(6) 0.4471(2) 0.0363(16) Uani 1 1 d . . . . .
C16 C 0.6936(3) 1.1715(5) 0.6763(2) 0.0351(16) Uani 1 1 d . . . . .
C31 C 1.0674(3) 0.7380(6) 0.4320(2) 0.0378(17) Uani 1 1 d . . . . .
H31 H 1.084758 0.745052 0.408277 0.045 Uiso 1 1 calc R U . . .
C36 C 1.0337(3) 0.5388(6) 0.6014(2) 0.0366(16) Uani 1 1 d . . . . .
H36 H 1.068468 0.508590 0.612673 0.044 Uiso 1 1 calc R U . . .
C86 C 0.4510(3) 1.2551(5) 0.4190(2) 0.0346(16) Uani 1 1 d . . . . .
C8 C 0.4262(3) 1.2910(5) 0.5040(3) 0.0399(18) Uani 1 1 d . . . . .
H8 H 0.397680 1.314647 0.482871 0.048 Uiso 1 1 calc R U . . .
C44 C 0.7363(3) 0.8327(6) 0.5161(2) 0.0351(16) Uani 1 1 d . . . . .
C87 C 0.4124(3) 1.1912(6) 0.3918(2) 0.0368(16) Uani 1 1 d . . . . .
C54 C 0.8597(3) 0.4525(6) 0.6598(2) 0.0372(16) Uani 1 1 d . . . . .
C5 C 0.5319(3) 1.1346(6) 0.4494(2) 0.0361(16) Uani 1 1 d . . . . .
C37 C 0.9891(3) 0.5366(6) 0.6217(2) 0.0379(17) Uani 1 1 d . . . . .
H37 H 0.990302 0.503547 0.647915 0.045 Uiso 1 1 calc R U . . .
C32 C 1.0846(3) 0.6642(6) 0.4630(2) 0.0345(16) Uani 1 1 d . . . . .
H32 H 1.114655 0.616332 0.461989 0.041 Uiso 1 1 calc R U . . .
C48 C 1.1189(3) 0.4278(6) 0.5545(2) 0.0353(16) Uani 1 1 d . . . . .
H48 H 1.085369 0.389041 0.554014 0.042 Uiso 1 1 calc R U . . .
C45 C 0.7450(3) 0.8411(6) 0.4749(2) 0.0378(17) Uani 1 1 d . . . . .
H45 H 0.775832 0.809951 0.465099 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6147(3) 1.0073(6) 0.4549(2) 0.0362(16) Uani 1 1 d . . . . .
C29 C 0.9917(3) 0.8818(5) 0.4113(2) 0.0351(16) Uani 1 1 d . . . . .
C72 C 0.7439(3) 1.2482(6) 0.7449(2) 0.0407(17) Uani 1 1 d . . . . .
C1 C 0.6622(3) 0.9395(6) 0.4702(2) 0.0388(17) Uani 1 1 d . . . . .
C40 C 0.8420(3) 0.6665(6) 0.5974(2) 0.0370(16) Uani 1 1 d . . . . .
C78 C 0.7335(3) 1.0505(6) 0.7382(2) 0.0410(17) Uani 1 1 d . . . . .
C46 C 0.7036(3) 0.9000(6) 0.4496(2) 0.0384(17) Uani 1 1 d . . . . .
H46 H 0.703860 0.911736 0.421122 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4252(3) 1.3107(6) 0.5453(3) 0.0424(19) Uani 1 1 d . . . . .
H9 H 0.395888 1.348953 0.554636 0.051 Uiso 1 1 calc R U . . .
C12 C 0.5365(3) 1.2569(6) 0.6418(2) 0.0403(18) Uani 1 1 d . . . . .
C38 C 0.9397(3) 0.5889(6) 0.6003(2) 0.0357(16) Uani 1 1 d . . . . .
C6 C 0.4866(3) 1.2045(6) 0.4567(2) 0.0358(17) Uani 1 1 d . . . . .
C18 C 0.7825(3) 1.1107(6) 0.6520(2) 0.0381(17) Uani 1 1 d . . . . .
H18 H 0.802181 1.097435 0.678774 0.046 Uiso 1 1 calc R U . . .
C52 C 1.1679(3) 0.5918(6) 0.5425(2) 0.0392(17) Uani 1 1 d . . . . .
H52 H 1.167592 0.665365 0.534351 0.047 Uiso 1 1 calc R U . . .
C70 C 1.0506(3) 1.0890(6) 0.3994(2) 0.0438(18) Uani 1 1 d . . . . .
H70A H 1.018960 1.138351 0.394004 0.066 Uiso 1 1 calc R U . . .
H70B H 1.084869 1.129036 0.398379 0.066 Uiso 1 1 calc R U . . .
H70C H 1.051918 1.056613 0.426729 0.066 Uiso 1 1 calc R U . . .
C19 C 0.8055(3) 1.0932(6) 0.6157(2) 0.0395(17) Uani 1 1 d . . . . .
H19 H 0.841703 1.065641 0.615808 0.047 Uiso 1 1 calc R U . . .
C26 C 0.8670(3) 1.0638(7) 0.4059(2) 0.0468(19) Uani 1 1 d . . . . .
H26 H 0.841398 1.111278 0.390187 0.056 Uiso 1 1 calc R U . . .
F101 F 0.3332(3) 0.7390(7) 0.5901(3) 0.125(3) Uani 1 1 d . . . . .
C57 C 0.8959(3) 0.4361(6) 0.7344(2) 0.0402(17) Uani 1 1 d . . . . .
C17 C 0.7273(3) 1.1498(6) 0.6447(2) 0.0335(15) Uani 1 1 d . . . . .
C56 C 0.8650(3) 0.3948(6) 0.6980(2) 0.0430(18) Uani 1 1 d . . . . .
H56 H 0.847232 0.326920 0.698757 0.052 Uiso 1 1 calc R U . . .
C28 C 0.9442(3) 0.9442(6) 0.4191(2) 0.0378(16) Uani 1 1 d . . . . .
C94 C 0.4083(3) 1.0690(6) 0.3966(2) 0.0445(18) Uani 1 1 d . . . . .
H94A H 0.369523 1.046654 0.389970 0.067 Uiso 1 1 calc R U . . .
H94B H 0.422810 1.048792 0.425117 0.067 Uiso 1 1 calc R U . . .
H94C H 0.430040 1.033108 0.377938 0.067 Uiso 1 1 calc R U . . .
C88 C 0.3769(3) 1.2440(7) 0.3598(3) 0.052(2) Uani 1 1 d . . . . .
H88 H 0.350489 1.202491 0.342176 0.062 Uiso 1 1 calc R U . . .
C74 C 0.7753(3) 1.2331(7) 0.7841(2) 0.0435(18) Uani 1 1 d . . . . .
H74 H 0.789323 1.294639 0.799559 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4842(3) 1.2814(6) 0.6169(2) 0.0406(18) Uani 1 1 d . . . . .
C15 C 0.6374(3) 1.2037(6) 0.6704(2) 0.0389(17) Uani 1 1 d . . . . .
C10 C 0.4715(3) 1.2694(6) 0.5731(2) 0.0359(16) Uani 1 1 d . . . . .
C27 C 0.9107(3) 1.0124(7) 0.3901(2) 0.0470(19) Uani 1 1 d . . . . .
H27 H 0.917335 1.022108 0.362654 0.056 Uiso 1 1 calc R U . . .
C49 C 1.1698(3) 0.3752(6) 0.5668(2) 0.0444(19) Uani 1 1 d . . . . .
H49 H 1.170205 0.302106 0.575486 0.053 Uiso 1 1 calc R U . . .
C59 C 0.9214(3) 0.5373(6) 0.7321(2) 0.0469(19) Uani 1 1 d . . . . .
H59 H 0.941455 0.568008 0.756447 0.056 Uiso 1 1 calc R U . . .
C68 C 1.0692(3) 1.0138(7) 0.3308(2) 0.048(2) Uani 1 1 d . . . . .
H68 H 1.089743 1.077527 0.328063 0.058 Uiso 1 1 calc R U . . .
C63 C 1.0086(4) 0.8241(6) 0.3387(3) 0.052(2) Uani 1 1 d . . . . .
C42 C 0.7572(3) 0.7615(6) 0.5910(3) 0.047(2) Uani 1 1 d . . . . .
H42 H 0.725499 0.790624 0.600295 0.057 Uiso 1 1 calc R U . . .
O1 O 0.2786(4) 0.8726(11) 0.6373(3) 0.140(3) Uani 1 1 d . . . . .
C73 C 0.7326(3) 1.3643(6) 0.7284(3) 0.053(2) Uani 1 1 d . . . . .
H73A H 0.696198 1.388115 0.733819 0.079 Uiso 1 1 calc R U . . .
H73B H 0.733068 1.365364 0.698618 0.079 Uiso 1 1 calc R U . . .
H73C H 0.761186 1.413009 0.742160 0.079 Uiso 1 1 calc R U . . .
C75 C 0.7867(3) 1.1304(7) 0.8014(2) 0.0457(19) Uani 1 1 d . . . . .
C41 C 0.7976(3) 0.7002(7) 0.6164(3) 0.050(2) Uani 1 1 d . . . . .
H41 H 0.794798 0.683202 0.644140 0.060 Uiso 1 1 calc R U . . .
C77 C 0.7652(3) 1.0388(7) 0.7777(2) 0.047(2) Uani 1 1 d . . . . .
H77 H 0.772285 0.968612 0.788799 0.056 Uiso 1 1 calc R U . . .
F4 F 0.1845(4) 0.2748(6) 0.6727(3) 0.146(4) Uani 1 1 d . . . . .
C13 C 0.5496(3) 1.2539(8) 0.6866(3) 0.054(2) Uani 1 1 d . . . . .
H13 H 0.523129 1.270197 0.703909 0.065 Uiso 1 1 calc R U . . .
C55 C 0.8230(3) 0.4049(7) 0.6214(2) 0.0473(19) Uani 1 1 d . . . . .
H55A H 0.786146 0.437837 0.618292 0.071 Uiso 1 1 calc R U . . .
H55B H 0.819697 0.326728 0.624771 0.071 Uiso 1 1 calc R U . . .
H55C H 0.839835 0.419951 0.596880 0.071 Uiso 1 1 calc R U . . .
C60 C 0.9181(3) 0.5940(6) 0.6950(2) 0.0470(19) Uani 1 1 d . . . . .
C4 C 0.5495(3) 1.1129(7) 0.4111(3) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.532050 1.142642 0.385781 0.061 Uiso 1 1 calc R U . . .
C58 C 0.9031(4) 0.3744(7) 0.7755(2) 0.052(2) Uani 1 1 d . . . . .
H58A H 0.878584 0.405332 0.793278 0.078 Uiso 1 1 calc R U . . .
H58B H 0.941631 0.380283 0.789104 0.078 Uiso 1 1 calc R U . . .
H58C H 0.893759 0.298268 0.770244 0.078 Uiso 1 1 calc R U . . .
C50 C 1.2191(3) 0.4291(7) 0.5662(2) 0.050(2) Uani 1 1 d . . . . .
H50 H 1.253195 0.392650 0.574178 0.060 Uiso 1 1 calc R U . . .
C51 C 1.2190(3) 0.5388(7) 0.5538(3) 0.049(2) Uani 1 1 d . . . . .
H51 H 1.252795 0.575790 0.553117 0.059 Uiso 1 1 calc R U . . .
F2 F 0.3958(3) 0.7060(8) 0.6435(3) 0.153(4) Uani 1 1 d . . . . .
C66 C 1.0645(4) 0.9371(8) 0.2995(3) 0.056(2) Uani 1 1 d . . . . .
C14 C 0.6036(3) 1.2255(7) 0.7019(3) 0.052(2) Uani 1 1 d . . . . .
H14 H 0.617286 1.220659 0.730523 0.063 Uiso 1 1 calc R U . . .
C79 C 0.7098(4) 0.9504(7) 0.7138(3) 0.060(2) Uani 1 1 d . . . . .
H79A H 0.725690 0.944942 0.688307 0.091 Uiso 1 1 calc R U . . .
H79B H 0.669469 0.957001 0.707057 0.091 Uiso 1 1 calc R U . . .
H79C H 0.719172 0.885611 0.730512 0.091 Uiso 1 1 calc R U . . .
C91 C 0.4549(4) 1.3685(6) 0.4115(3) 0.056(2) Uani 1 1 d . . . . .
C65 C 1.0340(4) 0.8422(8) 0.3039(3) 0.061(3) Uani 1 1 d . . . . .
H65 H 1.030656 0.789242 0.282790 0.073 Uiso 1 1 calc R U . . .
C90 C 0.4195(4) 1.4157(7) 0.3790(3) 0.072(3) Uani 1 1 d . . . . .
H90 H 0.422534 1.490780 0.374015 0.086 Uiso 1 1 calc R U . . .
C89 C 0.3793(4) 1.3552(7) 0.3533(3) 0.065(3) Uani 1 1 d . . . . .
F5 F 0.1506(5) 0.1362(7) 0.6996(3) 0.163(4) Uani 1 1 d . . . . .
C3 C 0.5953(3) 1.0428(8) 0.4144(3) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.611663 1.021308 0.391333 0.066 Uiso 1 1 calc R U . . .
F3 F 0.3107(3) 0.6383(8) 0.6383(3) 0.159(4) Uani 1 1 d . . . . .
O3 O 0.2292(5) 0.1391(7) 0.6270(3) 0.124(2) Uani 1 1 d . . . . .
O2 O 0.2360(5) 0.0087(7) 0.6775(3) 0.124(2) Uani 1 1 d . . . . .
C67 C 1.0907(4) 0.9549(10) 0.2603(3) 0.083(4) Uani 1 1 d . . . . .
H67A H 1.114176 1.019373 0.263676 0.125 Uiso 1 1 calc R U . . .
H67B H 1.061392 0.964607 0.236552 0.125 Uiso 1 1 calc R U . . .
H67C H 1.113233 0.892014 0.255623 0.125 Uiso 1 1 calc R U . . .
C80 C 0.4389(3) 1.3243(9) 0.6385(3) 0.061(2) Uani 1 1 d . . . . .
C76 C 0.8222(4) 1.1162(9) 0.8443(3) 0.067(3) Uani 1 1 d . . . . .
H76A H 0.857371 1.154728 0.845093 0.101 Uiso 1 1 calc R U . . .
H76B H 0.829605 1.039324 0.849572 0.101 Uiso 1 1 calc R U . . .
H76C H 0.802262 1.145506 0.865420 0.101 Uiso 1 1 calc R U . . .
C92 C 0.5003(5) 1.4367(8) 0.4382(3) 0.091(4) Uani 1 1 d . . . . .
H92A H 0.526328 1.388712 0.455157 0.136 Uiso 1 1 calc R U . . .
H92B H 0.482998 1.485088 0.456009 0.136 Uiso 1 1 calc R U . . .
H92C H 0.520198 1.479549 0.420143 0.136 Uiso 1 1 calc R U . . .
C61 C 0.9499(6) 0.7031(8) 0.6943(3) 0.087(4) Uani 1 1 d . . . . .
H61A H 0.940280 0.750624 0.715952 0.131 Uiso 1 1 calc R U . . .
H61B H 0.939452 0.737745 0.667423 0.131 Uiso 1 1 calc R U . . .
H61C H 0.989828 0.689413 0.699150 0.131 Uiso 1 1 calc R U . . .
C64 C 0.9716(6) 0.7231(8) 0.3412(3) 0.096(4) Uani 1 1 d . . . . .
H64A H 0.972054 0.678069 0.316720 0.144 Uiso 1 1 calc R U . . .
H64B H 0.933542 0.746065 0.342396 0.144 Uiso 1 1 calc R U . . .
H64C H 0.985807 0.681581 0.365931 0.144 Uiso 1 1 calc R U . . .
F6 F 0.2318(5) 0.2013(9) 0.7247(3) 0.189(5) Uani 1 1 d . . . . .
C95 C 0.3237(7) 0.8282(17) 0.6567(5) 0.140(3) Uani 1 1 d . . . . .
C81 C 0.3873(5) 1.2765(16) 0.6348(4) 0.126(3) Uani 1 1 d . . . . .
H81 H 0.380202 1.213073 0.618699 0.152 Uiso 1 1 calc R U . . .
C97 C 0.2264(8) 0.1035(12) 0.6633(5) 0.124(2) Uani 1 1 d . . . . .
C85 C 0.4464(5) 1.4230(11) 0.6609(4) 0.098(4) Uani 1 1 d . . . . .
H85 H 0.480211 1.461381 0.662140 0.117 Uiso 1 1 calc R U . . .
C98 C 0.1972(7) 0.1772(11) 0.6895(4) 0.107(5) Uani 1 1 d . . . . .
C82 C 0.3441(5) 1.3209(16) 0.6548(4) 0.126(3) Uani 1 1 d . . . . .
H82 H 0.308554 1.288309 0.651688 0.152 Uiso 1 1 calc R U . . .
O4 O 0.3520(4) 0.8497(10) 0.6899(3) 0.140(3) Uani 1 1 d . . . . .
C93 C 0.3401(6) 1.4116(11) 0.3181(4) 0.124(5) Uani 1 1 d . . . . .
H93A H 0.339129 1.370283 0.292546 0.186 Uiso 1 1 calc R U . . .
H93B H 0.353647 1.484660 0.314144 0.186 Uiso 1 1 calc R U . . .
H93C H 0.302773 1.415457 0.325242 0.186 Uiso 1 1 calc R U . . .
C83 C 0.3551(5) 1.4066(16) 0.6773(4) 0.126(3) Uani 1 1 d . . . . .
H83 H 0.327480 1.431995 0.692209 0.152 Uiso 1 1 calc R U . . .
O03C O 0.4867(7) 0.4278(18) 0.7925(3) 0.278(11) Uani 1 1 d . . . . .
C84 C 0.4045(5) 1.4640(16) 0.6809(4) 0.126(3) Uani 1 1 d . . . . .
H84 H 0.409627 1.528673 0.696525 0.152 Uiso 1 1 calc R U . . .
C209 C 0.5343(8) 0.627(2) 0.7396(5) 0.214(12) Uani 1 1 d . . . . .
C205 C 0.3411(6) 0.7287(12) 0.6327(5) 0.098(4) Uiso 1 1 d . . . . .
C206 C 0.3640(8) 0.5662(16) 0.4600(6) 0.151(6) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
C20 S6 C17 92.5(3) . . ?
C38 S2 C35 93.0(3) . . ?
C24 S5 C21 92.0(3) . . ?
C30 S3 C33 93.2(3) . . ?
C12 S7 C15 93.3(4) . . ?
C25 S4 C28 92.6(3) . . ?
C43 S1 C40 92.3(3) . . ?
C44 S10 C1 91.5(3) . . ?
C2 S9 C5 92.4(4) . . ?
C10 S8 C7 93.8(3) . . ?
C33 C34 C35 125.3(6) . . ?
C33 C34 C47 118.0(6) . . ?
C35 C34 C47 116.7(6) . . ?
C21 C22 C23 114.0(6) . . ?
C21 C22 H22 123.0 . . ?
C23 C22 H22 123.0 . . ?
C22 C21 C20 131.3(6) . . ?
C22 C21 S5 110.1(5) . . ?
C20 C21 S5 118.6(5) . . ?
C69 C62 C63 119.6(7) . . ?
C69 C62 C29 119.4(6) . . ?
C63 C62 C29 120.8(7) . . ?
C34 C33 C32 127.9(6) . . ?
C34 C33 S3 123.4(5) . . ?
C32 C33 S3 108.7(5) . . ?
C34 C35 C36 127.4(6) . . ?
C34 C35 S2 124.1(5) . . ?
C36 C35 S2 108.5(5) . . ?
C38 C39 C40 125.6(6) . . ?
C38 C39 C53 115.2(6) . . ?
C40 C39 C53 119.1(6) . . ?
C29 C30 C31 127.4(7) . . ?
C29 C30 S3 124.0(5) . . ?
C31 C30 S3 108.6(5) . . ?
C68 C69 C62 118.2(7) . . ?
C68 C69 C70 119.4(7) . . ?
C62 C69 C70 122.4(6) . . ?
C24 C23 C22 112.9(6) . . ?
C24 C23 H23 123.5 . . ?
C22 C23 H23 123.5 . . ?
C42 C43 C44 129.9(6) . . ?
C42 C43 S1 109.9(5) . . ?
C44 C43 S1 120.2(5) . . ?
C6 C7 C8 127.7(6) . . ?
C6 C7 S8 124.4(5) . . ?
C8 C7 S8 108.0(5) . . ?
C19 C20 C21 127.4(6) . . ?
C19 C20 S6 110.2(5) . . ?
C21 C20 S6 122.3(5) . . ?
C52 C47 C48 117.9(6) . . ?
C52 C47 C34 120.4(6) . . ?
C48 C47 C34 121.7(6) . . ?
C23 C24 C25 128.9(7) . . ?
C23 C24 S5 110.9(5) . . ?
C25 C24 S5 120.0(5) . . ?
C72 C71 C78 120.1(6) . . ?
C72 C71 C16 119.7(6) . . ?
C78 C71 C16 120.1(7) . . ?
C54 C53 C60 118.4(7) . . ?
C54 C53 C39 119.7(6) . . ?
C60 C53 C39 121.6(6) . . ?
C26 C25 C24 129.4(6) . . ?
C26 C25 S4 111.4(5) . . ?
C24 C25 S4 119.2(5) . . ?
C15 C16 C17 127.3(6) . . ?
C15 C16 C71 117.9(6) . . ?
C17 C16 C71 114.8(6) . . ?
C32 C31 C30 114.4(6) . . ?
C32 C31 H31 122.8 . . ?
C30 C31 H31 122.8 . . ?
C37 C36 C35 115.0(6) . . ?
C37 C36 H36 122.5 . . ?
C35 C36 H36 122.5 . . ?
C91 C86 C87 119.3(6) . . ?
C91 C86 C6 119.7(6) . . ?
C87 C86 C6 120.9(6) . . ?
C9 C8 C7 115.0(6) . . ?
C9 C8 H8 122.5 . . ?
C7 C8 H8 122.5 . . ?
C45 C44 C43 130.3(6) . . ?
C45 C44 S10 110.3(5) . . ?
C43 C44 S10 119.4(5) . . ?
C88 C87 C86 118.4(7) . . ?
C88 C87 C94 119.6(7) . . ?
C86 C87 C94 122.0(6) . . ?
C53 C54 C56 119.6(7) . . ?
C53 C54 C55 121.4(7) . . ?
C56 C54 C55 119.0(7) . . ?
C4 C5 C6 127.2(6) . . ?
C4 C5 S9 109.8(5) . . ?
C6 C5 S9 123.0(6) . . ?
C36 C37 C38 114.9(6) . . ?
C36 C37 H37 122.6 . . ?
C38 C37 H37 122.6 . . ?
C31 C32 C33 115.1(6) . . ?
C31 C32 H32 122.4 . . ?
C33 C32 H32 122.4 . . ?
C49 C48 C47 120.8(7) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C44 C45 C46 113.8(6) . . ?
C44 C45 H45 123.1 . . ?
C46 C45 H45 123.1 . . ?
C3 C2 C1 129.5(7) . . ?
C3 C2 S9 110.2(5) . . ?
C1 C2 S9 120.2(6) . . ?
C30 C29 C28 125.4(7) . . ?
C30 C29 C62 116.8(6) . . ?
C28 C29 C62 117.8(6) . . ?
C74 C72 C71 119.2(7) . . ?
C74 C72 C73 119.3(7) . . ?
C71 C72 C73 121.6(7) . . ?
C46 C1 C2 129.4(7) . . ?
C46 C1 S10 110.5(5) . . ?
C2 C1 S10 120.0(5) . . ?
C41 C40 C39 125.9(7) . . ?
C41 C40 S1 109.1(5) . . ?
C39 C40 S1 125.0(5) . . ?
C77 C78 C71 118.9(7) . . ?
C77 C78 C79 120.2(7) . . ?
C71 C78 C79 120.9(7) . . ?
C1 C46 C45 113.9(7) . . ?
C1 C46 H46 123.1 . . ?
C45 C46 H46 123.1 . . ?
C8 C9 C10 115.4(7) . . ?
C8 C9 H9 122.3 . . ?
C10 C9 H9 122.3 . . ?
C11 C12 C13 128.0(6) . . ?
C11 C12 S7 123.5(6) . . ?
C13 C12 S7 108.6(5) . . ?
C39 C38 C37 125.2(7) . . ?
C39 C38 S2 126.1(5) . . ?
C37 C38 S2 108.6(5) . . ?
C7 C6 C5 125.9(6) . . ?
C7 C6 C86 116.7(6) . . ?
C5 C6 C86 117.4(6) . . ?
C19 C18 C17 113.9(6) . . ?
C19 C18 H18 123.1 . . ?
C17 C18 H18 123.1 . . ?
C47 C52 C51 121.5(7) . . ?
C47 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C18 C19 C20 113.8(6) . . ?
C18 C19 H19 123.1 . . ?
C20 C19 H19 123.1 . . ?
C25 C26 C27 112.8(7) . . ?
C25 C26 H26 123.6 . . ?
C27 C26 H26 123.6 . . ?
C56 C57 C59 117.4(7) . . ?
C56 C57 C58 122.6(7) . . ?
C59 C57 C58 120.0(7) . . ?
C18 C17 C16 125.3(6) . . ?
C18 C17 S6 109.6(5) . . ?
C16 C17 S6 125.2(5) . . ?
C57 C56 C54 121.8(7) . . ?
C57 C56 H56 119.1 . . ?
C54 C56 H56 119.1 . . ?
C27 C28 C29 125.9(7) . . ?
C27 C28 S4 109.1(5) . . ?
C29 C28 S4 125.1(5) . . ?
C87 C94 H94A 109.5 . . ?
C87 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C87 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C89 C88 C87 122.4(8) . . ?
C89 C88 H88 118.8 . . ?
C87 C88 H88 118.8 . . ?
C75 C74 C72 122.4(8) . . ?
C75 C74 H74 118.8 . . ?
C72 C74 H74 118.8 . . ?
C10 C11 C12 125.7(6) . . ?
C10 C11 C80 117.0(6) . . ?
C12 C11 C80 117.3(7) . . ?
C16 C15 C14 127.4(7) . . ?
C16 C15 S7 123.4(6) . . ?
C14 C15 S7 109.2(5) . . ?
C11 C10 C9 128.9(7) . . ?
C11 C10 S8 123.1(5) . . ?
C9 C10 S8 108.0(6) . . ?
C26 C27 C28 114.2(7) . . ?
C26 C27 H27 122.9 . . ?
C28 C27 H27 122.9 . . ?
C50 C49 C48 120.4(7) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C60 C59 C57 122.0(7) . . ?
C60 C59 H59 119.0 . . ?
C57 C59 H59 119.0 . . ?
C66 C68 C69 122.7(8) . . ?
C66 C68 H68 118.7 . . ?
C69 C68 H68 118.7 . . ?
C65 C63 C62 119.4(8) . . ?
C65 C63 C64 120.6(8) . . ?
C62 C63 C64 120.0(8) . . ?
C43 C42 C41 114.0(7) . . ?
C43 C42 H42 123.0 . . ?
C41 C42 H42 123.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C75 C77 117.9(7) . . ?
C74 C75 C76 121.3(8) . . ?
C77 C75 C76 120.9(8) . . ?
C40 C41 C42 114.6(7) . . ?
C40 C41 H41 122.7 . . ?
C42 C41 H41 122.7 . . ?
C78 C77 C75 121.5(7) . . ?
C78 C77 H77 119.3 . . ?
C75 C77 H77 119.3 . . ?
C14 C13 C12 114.8(7) . . ?
C14 C13 H13 122.6 . . ?
C12 C13 H13 122.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C59 C60 C53 120.8(7) . . ?
C59 C60 C61 119.2(7) . . ?
C53 C60 C61 120.0(7) . . ?
C3 C4 C5 113.5(7) . . ?
C3 C4 H4 123.2 . . ?
C5 C4 H4 123.2 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C49 C50 C51 120.4(7) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 118.9(7) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C68 C66 C65 118.4(8) . . ?
C68 C66 C67 121.6(10) . . ?
C65 C66 C67 120.0(9) . . ?
C13 C14 C15 114.1(7) . . ?
C13 C14 H14 123.0 . . ?
C15 C14 H14 123.0 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C90 C91 C86 119.6(8) . . ?
C90 C91 C92 120.4(8) . . ?
C86 C91 C92 119.9(7) . . ?
C63 C65 C66 121.7(8) . . ?
C63 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C91 C90 C89 121.8(8) . . ?
C91 C90 H90 119.1 . . ?
C89 C90 H90 119.1 . . ?
C88 C89 C90 118.4(8) . . ?
C88 C89 C93 121.6(9) . . ?
C90 C89 C93 120.0(9) . . ?
C4 C3 C2 114.1(7) . . ?
C4 C3 H3 123.0 . . ?
C2 C3 H3 123.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C81 C80 C85 117.1(11) . . ?
C81 C80 C11 122.5(10) . . ?
C85 C80 C11 120.2(9) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O4 C95 O1 131(2) . . ?
O4 C95 C205 117.5(18) . . ?
O1 C95 C205 111.3(14) . . ?
C80 C81 C82 121.5(16) . . ?
C80 C81 H81 119.2 . . ?
C82 C81 H81 119.2 . . ?
O2 C97 O3 128.6(15) . . ?
O2 C97 C98 115.3(13) . . ?
O3 C97 C98 114.9(14) . . ?
C84 C85 C80 120.7(14) . . ?
C84 C85 H85 119.6 . . ?
C80 C85 H85 119.6 . . ?
F5 C98 F4 107.0(14) . . ?
F5 C98 F6 108.3(12) . . ?
F4 C98 F6 103.1(10) . . ?
F5 C98 C97 114.1(11) . . ?
F4 C98 C97 114.2(12) . . ?
F6 C98 C97 109.5(15) . . ?
C83 C82 C81 118.1(15) . . ?
C83 C82 H82 121.0 . . ?
C81 C82 H82 121.0 . . ?
C89 C93 H93A 109.5 . . ?
C89 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C89 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C82 C83 C84 124.6(14) . . ?
C82 C83 H83 117.7 . . ?
C84 C83 H83 117.7 . . ?
C83 C84 C85 117.7(16) . . ?
C83 C84 H84 121.2 . . ?
C85 C84 H84 121.2 . . ?
F2 C205 F3 109.1(12) . . ?
F2 C205 F101 105.0(11) . . ?
F3 C205 F101 102.6(12) . . ?
F2 C205 C95 111.6(13) . . ?
F3 C205 C95 112.4(13) . . ?
F101 C205 C95 115.6(12) . . ?
Cl1 C206 Cl2 105.7(10) . . ?
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
S6 C20 1.727(7) . ?
S6 C17 1.747(7) . ?
S2 C38 1.742(7) . ?
S2 C35 1.754(6) . ?
S5 C24 1.721(7) . ?
S5 C21 1.735(6) . ?
S3 C30 1.743(7) . ?
S3 C33 1.748(6) . ?
S7 C12 1.739(7) . ?
S7 C15 1.743(7) . ?
S4 C25 1.719(7) . ?
S4 C28 1.729(8) . ?
S1 C43 1.735(6) . ?
S1 C40 1.744(8) . ?
S10 C44 1.733(6) . ?
S10 C1 1.739(8) . ?
S9 C2 1.722(7) . ?
S9 C5 1.741(7) . ?
S8 C10 1.739(7) . ?
S8 C7 1.754(7) . ?
Cl1 C206 1.710(19) . ?
Cl2 C206 1.769(19) . ?
C34 C33 1.397(9) . ?
C34 C35 1.408(9) . ?
C34 C47 1.509(9) . ?
C22 C21 1.379(9) . ?
C22 C23 1.387(10) . ?
C22 H22 0.9300 . ?
C21 C20 1.427(10) . ?
C62 C69 1.398(10) . ?
C62 C63 1.411(10) . ?
C62 C29 1.503(10) . ?
C33 C32 1.399(10) . ?
C35 C36 1.415(9) . ?
C39 C38 1.405(10) . ?
C39 C40 1.419(9) . ?
C39 C53 1.483(10) . ?
C30 C29 1.407(9) . ?
C30 C31 1.416(9) . ?
C69 C68 1.395(10) . ?
C69 C70 1.492(10) . ?
C23 C24 1.384(9) . ?
C23 H23 0.9300 . ?
C43 C42 1.368(10) . ?
C43 C44 1.432(10) . ?
C7 C6 1.376(10) . ?
C7 C8 1.399(9) . ?
C20 C19 1.389(10) . ?
C47 C52 1.380(10) . ?
C47 C48 1.391(9) . ?
C24 C25 1.445(10) . ?
C71 C72 1.391(10) . ?
C71 C78 1.402(10) . ?
C71 C16 1.526(10) . ?
C53 C54 1.386(10) . ?
C53 C60 1.395(10) . ?
C25 C26 1.373(10) . ?
C16 C15 1.385(10) . ?
C16 C17 1.419(10) . ?
C31 C32 1.355(9) . ?
C31 H31 0.9300 . ?
C36 C37 1.339(10) . ?
C36 H36 0.9300 . ?
C86 C91 1.404(10) . ?
C86 C87 1.404(10) . ?
C86 C6 1.500(9) . ?
C8 C9 1.358(11) . ?
C8 H8 0.9300 . ?
C44 C45 1.377(10) . ?
C87 C88 1.385(10) . ?
C87 C94 1.497(10) . ?
C54 C56 1.405(10) . ?
C54 C55 1.514(10) . ?
C5 C4 1.388(11) . ?
C5 C6 1.427(10) . ?
C37 C38 1.423(9) . ?
C37 H37 0.9300 . ?
C32 H32 0.9300 . ?
C48 C49 1.377(10) . ?
C48 H48 0.9300 . ?
C45 C46 1.380(10) . ?
C45 H45 0.9300 . ?
C2 C3 1.384(10) . ?
C2 C1 1.429(9) . ?
C29 C28 1.422(10) . ?
C72 C74 1.376(10) . ?
C72 C73 1.517(10) . ?
C1 C46 1.365(10) . ?
C40 C41 1.371(10) . ?
C78 C77 1.383(10) . ?
C78 C79 1.508(11) . ?
C46 H46 0.9300 . ?
C9 C10 1.404(10) . ?
C9 H9 0.9300 . ?
C12 C11 1.412(10) . ?
C12 C13 1.427(11) . ?
C18 C19 1.385(10) . ?
C18 C17 1.389(9) . ?
C18 H18 0.9300 . ?
C52 C51 1.382(10) . ?
C52 H52 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C19 H19 0.9300 . ?
C26 C27 1.384(10) . ?
C26 H26 0.9300 . ?
F101 C205 1.360(14) . ?
C57 C56 1.380(10) . ?
C57 C59 1.381(10) . ?
C57 C58 1.505(10) . ?
C56 H56 0.9300 . ?
C28 C27 1.403(10) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C88 C89 1.369(12) . ?
C88 H88 0.9300 . ?
C74 C75 1.375(11) . ?
C74 H74 0.9300 . ?
C11 C10 1.400(10) . ?
C11 C80 1.474(11) . ?
C15 C14 1.419(10) . ?
C27 H27 0.9300 . ?
C49 C50 1.354(11) . ?
C49 H49 0.9300 . ?
C59 C60 1.370(11) . ?
C59 H59 0.9300 . ?
C68 C66 1.365(12) . ?
C68 H68 0.9300 . ?
C63 C65 1.374(12) . ?
C63 C64 1.523(13) . ?
C42 C41 1.382(10) . ?
C42 H42 0.9300 . ?
O1 C95 1.279(19) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C75 C77 1.400(11) . ?
C75 C76 1.515(11) . ?
C41 H41 0.9300 . ?
C77 H77 0.9300 . ?
F4 C98 1.318(16) . ?
C13 C14 1.355(10) . ?
C13 H13 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C60 C61 1.529(11) . ?
C4 C3 1.379(11) . ?
C4 H4 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C50 C51 1.390(12) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
F2 C205 1.332(14) . ?
C66 C65 1.384(13) . ?
C66 C67 1.513(12) . ?
C14 H14 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C91 C90 1.367(12) . ?
C91 C92 1.521(12) . ?
C65 H65 0.9300 . ?
C90 C89 1.378(13) . ?
C90 H90 0.9300 . ?
C89 C93 1.517(12) . ?
F5 C98 1.311(15) . ?
C3 H3 0.9300 . ?
F3 C205 1.345(15) . ?
O3 C97 1.257(15) . ?
O2 C97 1.246(16) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C80 C81 1.354(16) . ?
C80 C85 1.394(15) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
F6 C98 1.326(16) . ?
C95 O4 1.202(15) . ?
C95 C205 1.53(2) . ?
C81 C82 1.410(16) . ?
C81 H81 0.9300 . ?
C97 C98 1.480(19) . ?
C85 C84 1.371(15) . ?
C85 H85 0.9300 . ?
C82 C83 1.27(2) . ?
C82 H82 0.9300 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C83 C84 1.36(2) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
