#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/54/1505403.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_1505403
loop_
_publ_author_name
'Pu, Shouzhi'
'Liu, Gang'
'Shen, Liang'
'Xu, Jingkun'
_publ_section_title
;
 Efficient synthesis and properties of isomeric photochromic diarylethenes
 having a pyrrole unit.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2139
_journal_page_last               2142
_journal_paper_doi               10.1021/ol070622q
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C24 H18.67 F6 N2 O1.33 S'
_chemical_formula_weight         502.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.704(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.8561(18)
_cell_length_b                   22.866(3)
_cell_length_c                   21.756(3)
_cell_measurement_reflns_used    3842
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.80
_cell_measurement_theta_min      2.27
_cell_volume                     7209.6(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36076
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.66
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.9646
_exptl_absorpt_correction_T_min  0.9532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         12597
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.2253
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.741
_refine_ls_shift/su_mean         0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1542P)²+2.5100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.3204
_reflns_number_gt                4539
_reflns_number_total             12597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol070622qsi20070423_065201.cif
_cod_data_source_block           51120d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        7209.7(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1505403
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.64797(15) 0.86874(9) 0.03865(10) 0.0680(6) Uani 1 1 d . . .
S2 S 0.42135(15) 0.69850(9) 0.43823(10) 0.0639(6) Uani 1 1 d . . .
S3 S 0.47142(15) 0.46926(9) 0.91235(10) 0.0665(6) Uani 1 1 d . . .
F1 F 1.0717(4) 0.7894(4) 0.0327(3) 0.154(3) Uani 1 1 d U . .
F2 F 1.0635(5) 0.7048(4) 0.0647(4) 0.163(3) Uani 1 1 d U . .
F3 F 1.0831(6) 0.7412(4) 0.1740(4) 0.187(4) Uani 1 1 d U . .
F4 F 1.1160(6) 0.8185(4) 0.1427(4) 0.188(3) Uani 1 1 d U . .
F5 F 0.9706(5) 0.8640(4) 0.1520(4) 0.168(3) Uani 1 1 d U . .
F6 F 0.9430(4) 0.7892(4) 0.1969(3) 0.149(3) Uani 1 1 d U . .
F7 F 0.0258(4) 0.5138(3) 0.3955(3) 0.120(2) Uani 1 1 d U . .
F8 F -0.0046(4) 0.5966(3) 0.4316(3) 0.136(2) Uani 1 1 d U . .
F9 F 0.0179(6) 0.5523(4) 0.2888(4) 0.158(3) Uani 1 1 d U . .
F10 F -0.0517(5) 0.6233(4) 0.3162(4) 0.177(3) Uani 1 1 d U . .
F11 F 0.1347(4) 0.6232(3) 0.2704(3) 0.122(2) Uani 1 1 d U . .
F12 F 0.0893(5) 0.6909(3) 0.3261(3) 0.134(2) Uani 1 1 d U . .
F13 F 0.1235(4) 0.6867(3) 0.8942(3) 0.131(2) Uani 1 1 d U . .
F14 F 0.0726(4) 0.6090(3) 0.9234(3) 0.120(2) Uani 1 1 d U . .
F15 F 0.1021(6) 0.6601(4) 0.7855(3) 0.167(3) Uani 1 1 d U . .
F16 F 0.0238(5) 0.5918(4) 0.8035(4) 0.173(3) Uani 1 1 d U . .
F17 F 0.1521(4) 0.5166(3) 0.7962(3) 0.115(2) Uani 1 1 d U . .
F18 F 0.2098(4) 0.5905(3) 0.7601(2) 0.1063(18) Uani 1 1 d U . .
O1 O 0.3505(4) 0.8235(2) 0.2236(3) 0.0742(16) Uani 1 1 d . . .
O2 O 0.7313(4) 0.6594(3) 0.2611(3) 0.0872(18) Uani 1 1 d . . .
O3 O 0.7899(5) 0.5099(3) 0.7413(4) 0.107(2) Uani 1 1 d . . .
N1 N 0.7823(5) 0.6824(3) -0.0861(3) 0.0655(18) Uani 1 1 d . . .
N2 N 0.6929(6) 0.6763(4) 0.0487(4) 0.099(3) Uani 1 1 d . . .
N3 N 0.2982(4) 0.5148(3) 0.5593(3) 0.0578(16) Uani 1 1 d . . .
N4 N 0.4077(6) 0.5216(4) 0.4348(4) 0.095(3) Uani 1 1 d . . .
N5 N 0.3863(4) 0.6625(2) 1.0537(3) 0.0527(16) Uani 1 1 d . . .
N6 N 0.4963(6) 0.6462(4) 0.9298(4) 0.090(2) Uani 1 1 d . . .
C1 C 0.8540(7) 0.6861(6) -0.1806(4) 0.119(4) Uani 1 1 d . . .
H1A H 0.9145 0.6936 -0.1876 0.178 Uiso 1 1 calc R . .
H1B H 0.8097 0.7100 -0.2084 0.178 Uiso 1 1 calc R . .
H1C H 0.8388 0.6456 -0.1886 0.178 Uiso 1 1 calc R . .
C2 C 0.8522(6) 0.7005(4) -0.1129(4) 0.072(2) Uani 1 1 d . . .
C3 C 0.9130(6) 0.7298(4) -0.0687(4) 0.072(2) Uani 1 1 d . . .
H3 H 0.9681 0.7458 -0.0745 0.087 Uiso 1 1 calc R . .
C4 C 0.8815(5) 0.7329(3) -0.0130(3) 0.0529(19) Uani 1 1 d . . .
C5 C 0.7997(6) 0.7021(3) -0.0250(3) 0.0532(19) Uani 1 1 d . . .
C6 C 0.7398(6) 0.6885(3) 0.0152(4) 0.068(2) Uani 1 1 d . . .
C7 C 0.7032(7) 0.6461(4) -0.1161(4) 0.093(3) Uani 1 1 d . . .
H7A H 0.7248 0.6089 -0.1273 0.140 Uiso 1 1 calc R . .
H7B H 0.6695 0.6654 -0.1533 0.140 Uiso 1 1 calc R . .
H7C H 0.6635 0.6404 -0.0873 0.140 Uiso 1 1 calc R . .
C8 C 0.7995(6) 0.8745(4) -0.0178(4) 0.085(3) Uani 1 1 d . . .
H8A H 0.8614 0.8601 -0.0128 0.127 Uiso 1 1 calc R . .
H8B H 0.8006 0.9164 -0.0144 0.127 Uiso 1 1 calc R . .
H8C H 0.7638 0.8633 -0.0584 0.127 Uiso 1 1 calc R . .
C9 C 0.7568(5) 0.8491(3) 0.0326(4) 0.0554(19) Uani 1 1 d . . .
C10 C 0.7951(5) 0.8121(3) 0.0808(3) 0.0541(19) Uani 1 1 d . . .
C11 C 0.7369(5) 0.8009(3) 0.1228(3) 0.0548(19) Uani 1 1 d . . .
H11 H 0.7536 0.7773 0.1583 0.066 Uiso 1 1 calc R . .
C12 C 0.6543(5) 0.8283(3) 0.1060(3) 0.0479(18) Uani 1 1 d . . .
C13 C 0.5757(5) 0.8264(3) 0.1375(3) 0.0467(18) Uani 1 1 d . . .
C14 C 0.5805(5) 0.7956(3) 0.1927(3) 0.0557(19) Uani 1 1 d . . .
H14 H 0.6343 0.7753 0.2102 0.067 Uiso 1 1 calc R . .
C15 C 0.5073(6) 0.7940(3) 0.2230(3) 0.060(2) Uani 1 1 d . . .
H15 H 0.5134 0.7735 0.2606 0.072 Uiso 1 1 calc R . .
C16 C 0.4263(6) 0.8224(3) 0.1981(3) 0.0543(19) Uani 1 1 d . . .
C17 C 0.4184(6) 0.8539(3) 0.1425(4) 0.062(2) Uani 1 1 d . . .
H17 H 0.3638 0.8733 0.1250 0.075 Uiso 1 1 calc R . .
C18 C 0.4927(6) 0.8562(3) 0.1133(4) 0.062(2) Uani 1 1 d . . .
H18 H 0.4874 0.8782 0.0767 0.075 Uiso 1 1 calc R . .
C19 C 0.3509(7) 0.7886(4) 0.2774(4) 0.085(3) Uani 1 1 d . . .
H19A H 0.3693 0.7495 0.2698 0.128 Uiso 1 1 calc R . .
H19B H 0.2901 0.7879 0.2858 0.128 Uiso 1 1 calc R . .
H19C H 0.3935 0.8047 0.3130 0.128 Uiso 1 1 calc R . .
C20 C 0.9269(5) 0.7596(3) 0.0472(3) 0.056(2) Uani 1 1 d . . .
C21 C 1.0283(7) 0.7580(5) 0.0683(5) 0.084(3) Uani 1 1 d . . .
C22 C 1.0498(7) 0.7815(5) 0.1338(5) 0.092(3) Uani 1 1 d . . .
C23 C 0.9609(6) 0.8051(5) 0.1442(5) 0.083(3) Uani 1 1 d . . .
C24 C 0.8909(5) 0.7898(3) 0.0878(3) 0.057(2) Uani 1 1 d . . .
C25 C 0.2130(7) 0.5036(5) 0.6457(4) 0.109(4) Uani 1 1 d . . .
H25A H 0.1564 0.5180 0.6546 0.163 Uiso 1 1 calc R . .
H25B H 0.2642 0.5189 0.6763 0.163 Uiso 1 1 calc R . .
H25C H 0.2136 0.4617 0.6478 0.163 Uiso 1 1 calc R . .
C26 C 0.2200(6) 0.5227(4) 0.5817(4) 0.067(2) Uani 1 1 d . . .
C27 C 0.1563(6) 0.5476(3) 0.5355(4) 0.065(2) Uani 1 1 d . . .
H27 H 0.0966 0.5575 0.5383 0.078 Uiso 1 1 calc R . .
C28 C 0.1945(5) 0.5563(3) 0.4819(4) 0.058(2) Uani 1 1 d . . .
C29 C 0.2839(5) 0.5350(3) 0.4988(4) 0.0529(19) Uani 1 1 d . . .
C30 C 0.3527(6) 0.5293(3) 0.4640(4) 0.064(2) Uani 1 1 d . . .
C31 C 0.3835(6) 0.4875(4) 0.5934(4) 0.073(2) Uani 1 1 d . . .
H31A H 0.4281 0.4878 0.5676 0.109 Uiso 1 1 calc R . .
H31B H 0.3711 0.4479 0.6037 0.109 Uiso 1 1 calc R . .
H31C H 0.4072 0.5089 0.6315 0.109 Uiso 1 1 calc R . .
C32 C 0.2667(6) 0.7012(3) 0.4917(4) 0.071(2) Uani 1 1 d . . .
H32A H 0.2023 0.7080 0.4745 0.107 Uiso 1 1 calc R . .
H32B H 0.2958 0.7371 0.5080 0.107 Uiso 1 1 calc R . .
H32C H 0.2733 0.6730 0.5251 0.107 Uiso 1 1 calc R . .
C33 C 0.3116(5) 0.6782(3) 0.4408(4) 0.057(2) Uani 1 1 d . . .
C34 C 0.2756(5) 0.6424(3) 0.3913(3) 0.0534(19) Uani 1 1 d . . .
C35 C 0.3362(5) 0.6326(3) 0.3502(4) 0.0557(19) Uani 1 1 d . . .
H35 H 0.3205 0.6101 0.3138 0.067 Uiso 1 1 calc R . .
C36 C 0.4197(5) 0.6594(3) 0.3693(3) 0.0514(19) Uani 1 1 d . . .
C37 C 0.5009(5) 0.6576(3) 0.3415(3) 0.0513(19) Uani 1 1 d . . .
C38 C 0.5040(6) 0.6226(3) 0.2905(3) 0.061(2) Uani 1 1 d . . .
H38 H 0.4537 0.5987 0.2745 0.073 Uiso 1 1 calc R . .
C39 C 0.5785(6) 0.6214(4) 0.2623(4) 0.065(2) Uani 1 1 d . . .
H39 H 0.5779 0.5975 0.2277 0.078 Uiso 1 1 calc R . .
C40 C 0.6536(6) 0.6561(4) 0.2860(4) 0.062(2) Uani 1 1 d . . .
C41 C 0.6542(6) 0.6909(4) 0.3378(4) 0.071(2) Uani 1 1 d . . .
H41 H 0.7058 0.7136 0.3544 0.085 Uiso 1 1 calc R . .
C42 C 0.5783(6) 0.6922(3) 0.3652(4) 0.065(2) Uani 1 1 d . . .
H42 H 0.5789 0.7164 0.3997 0.078 Uiso 1 1 calc R . .
C43 C 0.7370(7) 0.6241(5) 0.2087(5) 0.107(3) Uani 1 1 d . . .
H43A H 0.7224 0.5844 0.2170 0.161 Uiso 1 1 calc R . .
H43B H 0.7985 0.6259 0.2016 0.161 Uiso 1 1 calc R . .
H43C H 0.6941 0.6380 0.1720 0.161 Uiso 1 1 calc R . .
C44 C 0.1473(5) 0.5815(3) 0.4215(4) 0.062(2) Uani 1 1 d . . .
C45 C 0.0484(6) 0.5710(5) 0.3970(5) 0.082(3) Uani 1 1 d . . .
C46 C 0.0268(7) 0.5965(6) 0.3327(7) 0.109(4) Uani 1 1 d . . .
C47 C 0.1089(7) 0.6329(5) 0.3257(5) 0.087(3) Uani 1 1 d . . .
C48 C 0.1817(6) 0.6169(3) 0.3822(4) 0.062(2) Uani 1 1 d . . .
C49 C 0.3021(7) 0.6789(4) 1.1401(4) 0.084(3) Uani 1 1 d . . .
H49A H 0.3535 0.6634 1.1704 0.126 Uiso 1 1 calc R . .
H49B H 0.2455 0.6656 1.1498 0.126 Uiso 1 1 calc R . .
H49C H 0.3041 0.7209 1.1416 0.126 Uiso 1 1 calc R . .
C50 C 0.3071(6) 0.6586(3) 1.0755(3) 0.055(2) Uani 1 1 d . . .
C51 C 0.2394(6) 0.6363(3) 1.0280(3) 0.0553(19) Uani 1 1 d . . .
H51 H 0.1786 0.6290 1.0302 0.066 Uiso 1 1 calc R . .
C52 C 0.2778(6) 0.6264(3) 0.9754(3) 0.0515(19) Uani 1 1 d . . .
C53 C 0.3694(6) 0.6424(3) 0.9929(3) 0.0514(19) Uani 1 1 d . . .
C54 C 0.4377(6) 0.6442(3) 0.9578(4) 0.061(2) Uani 1 1 d . . .
C55 C 0.4739(6) 0.6877(4) 1.0871(4) 0.075(2) Uani 1 1 d . . .
H55A H 0.4657 0.7286 1.0942 0.113 Uiso 1 1 calc R . .
H55B H 0.5193 0.6828 1.0623 0.113 Uiso 1 1 calc R . .
H55C H 0.4941 0.6683 1.1269 0.113 Uiso 1 1 calc R . .
C56 C 0.3226(6) 0.4768(4) 0.9702(4) 0.077(3) Uani 1 1 d . . .
H56A H 0.3219 0.5073 1.0004 0.116 Uiso 1 1 calc R . .
H56B H 0.3557 0.4437 0.9910 0.116 Uiso 1 1 calc R . .
H56C H 0.2605 0.4654 0.9514 0.116 Uiso 1 1 calc R . .
C57 C 0.3687(5) 0.4982(3) 0.9206(4) 0.057(2) Uani 1 1 d . . .
C58 C 0.3395(5) 0.5396(3) 0.8750(3) 0.056(2) Uani 1 1 d . . .
C59 C 0.3992(6) 0.5466(3) 0.8328(3) 0.057(2) Uani 1 1 d . . .
H59 H 0.3872 0.5721 0.7986 0.069 Uiso 1 1 calc R . .
C60 C 0.4771(5) 0.5117(3) 0.8477(3) 0.056(2) Uani 1 1 d . . .
C61 C 0.5567(5) 0.5098(3) 0.8180(3) 0.0516(19) Uani 1 1 d . . .
C62 C 0.5564(6) 0.5394(4) 0.7629(4) 0.072(2) Uani 1 1 d . . .
H62 H 0.5034 0.5595 0.7433 0.087 Uiso 1 1 calc R . .
C63 C 0.6317(7) 0.5404(4) 0.7360(4) 0.078(3) Uani 1 1 d . . .
H63 H 0.6294 0.5611 0.6989 0.093 Uiso 1 1 calc R . .
C64 C 0.7101(6) 0.5108(3) 0.7639(4) 0.068(2) Uani 1 1 d . . .
C65 C 0.7112(7) 0.4802(4) 0.8179(4) 0.084(3) Uani 1 1 d . . .
H65 H 0.7636 0.4592 0.8366 0.101 Uiso 1 1 calc R . .
C66 C 0.6358(6) 0.4800(4) 0.8450(4) 0.075(2) Uani 1 1 d . . .
H66 H 0.6384 0.4594 0.8822 0.090 Uiso 1 1 calc R . .
C67 C 0.7973(8) 0.5464(4) 0.6902(5) 0.105(3) Uani 1 1 d . . .
H67A H 0.7509 0.5357 0.6538 0.157 Uiso 1 1 calc R . .
H67B H 0.8573 0.5418 0.6812 0.157 Uiso 1 1 calc R . .
H67C H 0.7887 0.5864 0.7010 0.157 Uiso 1 1 calc R . .
C68 C 0.2266(5) 0.6074(3) 0.9125(3) 0.0543(19) Uani 1 1 d . . .
C69 C 0.1319(6) 0.6296(4) 0.8896(4) 0.068(2) Uani 1 1 d . . .
C70 C 0.1054(7) 0.6106(6) 0.8231(5) 0.098(3) Uani 1 1 d . . .
C71 C 0.1802(6) 0.5713(4) 0.8108(4) 0.072(2) Uani 1 1 d . . .
C72 C 0.2537(5) 0.5736(3) 0.8698(3) 0.0535(19) Uani 1 1 d . . .
O4 O 0.9217(18) 0.5920(11) 0.1077(12) 0.101(8) Uani 0.25 1 d PU A 1
O5 O 0.949(3) 0.5635(18) 0.042(2) 0.174(15) Uani 0.25 1 d PU . 2
O6 O 0.969(3) 0.4709(16) 0.9446(18) 0.159(13) Uani 0.25 1 d PU . .
O7 O 0.884(3) 0.5401(15) -0.0283(18) 0.148(12) Uani 0.25 1 d PU . .
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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
C9 S1 C12 92.8(4) .
C33 S2 C36 93.2(4) .
C57 S3 C60 94.1(4) .
C16 O1 C19 118.2(6) .
C40 O2 C43 119.2(7) .
C64 O3 C67 119.5(7) .
C2 N1 C5 108.4(7) .
C2 N1 C7 126.3(7) .
C5 N1 C7 125.3(7) .
C26 N3 C29 109.5(7) .
C26 N3 C31 125.8(7) .
C29 N3 C31 124.6(7) .
C50 N5 C53 108.9(6) .
C50 N5 C55 126.5(6) .
C53 N5 C55 124.5(7) .
C2 C1 H1A 109.5 .
C2 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
C2 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
C3 C2 N1 107.4(7) .
C3 C2 C1 130.6(9) .
N1 C2 C1 121.9(9) .
C2 C3 C4 110.3(8) .
C2 C3 H3 124.8 .
C4 C3 H3 124.9 .
C5 C4 C3 105.1(7) .
C5 C4 C20 126.5(7) .
C3 C4 C20 128.3(8) .
N1 C5 C4 108.8(7) .
N1 C5 C6 121.1(7) .
C4 C5 C6 130.1(7) .
N2 C6 C5 178.0(10) .
N1 C7 H7A 109.5 .
N1 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
N1 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C9 C8 H8A 109.5 .
C9 C8 H8B 109.4 .
H8A C8 H8B 109.5 .
C9 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C10 C9 C8 128.9(7) .
C10 C9 S1 110.0(6) .
C8 C9 S1 121.0(6) .
C9 C10 C11 113.4(7) .
C9 C10 C24 121.0(7) .
C11 C10 C24 125.5(7) .
C12 C11 C10 112.9(7) .
C12 C11 H11 123.6 .
C10 C11 H11 123.5 .
C11 C12 C13 128.5(7) .
C11 C12 S1 110.8(6) .
C13 C12 S1 120.7(5) .
C14 C13 C18 116.5(7) .
C14 C13 C12 121.6(7) .
C18 C13 C12 121.9(6) .
C13 C14 C15 122.0(7) .
C13 C14 H14 119.0 .
C15 C14 H14 119.0 .
C16 C15 C14 120.8(7) .
C16 C15 H15 119.6 .
C14 C15 H15 119.6 .
O1 C16 C15 125.6(7) .
O1 C16 C17 115.2(7) .
C15 C16 C17 119.1(7) .
C16 C17 C18 119.7(7) .
C16 C17 H17 120.2 .
C18 C17 H17 120.2 .
C17 C18 C13 121.9(7) .
C17 C18 H18 119.1 .
C13 C18 H18 119.0 .
O1 C19 H19A 109.5 .
O1 C19 H19B 109.4 .
H19A C19 H19B 109.5 .
O1 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C24 C20 C4 129.7(7) .
C24 C20 C21 109.9(7) .
C4 C20 C21 120.3(7) .
F1 C21 F2 102.4(9) .
F1 C21 C20 113.6(9) .
F2 C21 C20 113.1(8) .
F1 C21 C22 109.5(9) .
F2 C21 C22 112.4(9) .
C20 C21 C22 106.1(8) .
F4 C22 F3 101.7(9) .
F4 C22 C23 114.5(10) .
F3 C22 C23 112.2(10) .
F4 C22 C21 112.2(10) .
F3 C22 C21 111.1(10) .
C23 C22 C21 105.4(8) .
F6 C23 F5 101.9(9) .
F6 C23 C24 115.5(9) .
F5 C23 C24 112.1(8) .
F6 C23 C22 113.4(9) .
F5 C23 C22 107.8(10) .
C24 C23 C22 106.0(8) .
C20 C24 C23 111.5(7) .
C20 C24 C10 128.9(7) .
C23 C24 C10 119.4(7) .
C26 C25 H25A 109.4 .
C26 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C26 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C27 C26 N3 107.7(7) .
C27 C26 C25 129.8(9) .
N3 C26 C25 122.5(9) .
C26 C27 C28 109.3(7) .
C26 C27 H27 125.4 .
C28 C27 H27 125.4 .
C29 C28 C27 105.4(7) .
C29 C28 C44 128.1(8) .
C27 C28 C44 126.4(8) .
N3 C29 C28 108.1(7) .
N3 C29 C30 120.7(7) .
C28 C29 C30 131.1(8) .
N4 C30 C29 176.4(9) .
N3 C31 H31A 109.5 .
N3 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
N3 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C33 C32 H32A 109.5 .
C33 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C33 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C34 C33 C32 129.0(7) .
C34 C33 S2 110.3(6) .
C32 C33 S2 120.6(6) .
C33 C34 C35 113.5(7) .
C33 C34 C48 122.2(7) .
C35 C34 C48 124.2(7) .
C36 C35 C34 113.5(7) .
C36 C35 H35 123.3 .
C34 C35 H35 123.3 .
C35 C36 C37 129.6(7) .
C35 C36 S2 109.4(6) .
C37 C36 S2 120.9(6) .
C38 C37 C42 117.2(7) .
C38 C37 C36 121.7(7) .
C42 C37 C36 121.1(7) .
C37 C38 C39 122.8(8) .
C37 C38 H38 118.6 .
C39 C38 H38 118.6 .
C40 C39 C38 119.2(8) .
C40 C39 H39 120.4 .
C38 C39 H39 120.4 .
C39 C40 C41 119.9(8) .
C39 C40 O2 124.4(8) .
C41 C40 O2 115.7(8) .
C40 C41 C42 120.3(8) .
C40 C41 H41 119.9 .
C42 C41 H41 119.8 .
C41 C42 C37 120.6(7) .
C41 C42 H42 119.7 .
C37 C42 H42 119.7 .
O2 C43 H43A 109.5 .
O2 C43 H43B 109.4 .
H43A C43 H43B 109.5 .
O2 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C48 C44 C28 128.9(7) .
C48 C44 C45 110.7(8) .
C28 C44 C45 120.3(8) .
F8 C45 F7 105.3(9) .
F8 C45 C44 112.9(8) .
F7 C45 C44 113.0(8) .
F8 C45 C46 109.0(9) .
F7 C45 C46 110.9(9) .
C44 C45 C46 105.6(9) .
F10 C46 F9 102.3(10) .
F10 C46 C45 116.2(11) .
F9 C46 C45 109.5(10) .
F10 C46 C47 114.0(10) .
F9 C46 C47 106.9(10) .
C45 C46 C47 107.4(9) .
F11 C47 F12 105.6(9) .
F11 C47 C48 113.2(8) .
F12 C47 C48 110.6(8) .
F11 C47 C46 113.0(9) .
F12 C47 C46 111.0(9) .
C48 C47 C46 103.6(9) .
C44 C48 C34 128.5(7) .
C44 C48 C47 111.2(8) .
C34 C48 C47 120.1(8) .
C50 C49 H49A 109.5 .
C50 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
C50 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
N5 C50 C51 107.9(7) .
N5 C50 C49 122.0(7) .
C51 C50 C49 130.1(8) .
C50 C51 C52 108.2(7) .
C50 C51 H51 125.9 .
C52 C51 H51 125.9 .
C53 C52 C51 106.6(6) .
C53 C52 C68 127.5(7) .
C51 C52 C68 125.7(7) .
N5 C53 C52 108.4(7) .
N5 C53 C54 121.1(7) .
C52 C53 C54 130.4(7) .
N6 C54 C53 178.3(9) .
N5 C55 H55A 109.5 .
N5 C55 H55B 109.5 .
H55A C55 H55B 109.5 .
N5 C55 H55C 109.4 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
C57 C56 H56A 109.5 .
C57 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C57 C56 H56C 109.4 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C58 C57 C56 129.2(7) .
C58 C57 S3 109.9(6) .
C56 C57 S3 120.9(6) .
C57 C58 C59 113.8(7) .
C57 C58 C72 123.4(8) .
C59 C58 C72 122.9(7) .
C60 C59 C58 113.1(7) .
C60 C59 H59 123.5 .
C58 C59 H59 123.4 .
C59 C60 C61 128.8(7) .
C59 C60 S3 109.1(6) .
C61 C60 S3 122.0(6) .
C66 C61 C62 117.0(8) .
C66 C61 C60 121.6(7) .
C62 C61 C60 121.3(7) .
C63 C62 C61 122.2(8) .
C63 C62 H62 118.9 .
C61 C62 H62 118.9 .
C64 C63 C62 119.9(8) .
C64 C63 H63 120.1 .
C62 C63 H63 120.1 .
C65 C64 C63 118.9(9) .
C65 C64 O3 116.7(8) .
C63 C64 O3 124.4(8) .
C64 C65 C66 120.9(9) .
C64 C65 H65 119.5 .
C66 C65 H65 119.5 .
C61 C66 C65 121.1(8) .
C61 C66 H66 119.4 .
C65 C66 H66 119.5 .
O3 C67 H67A 109.4 .
O3 C67 H67B 109.5 .
H67A C67 H67B 109.5 .
O3 C67 H67C 109.5 .
H67A C67 H67C 109.5 .
H67B C67 H67C 109.5 .
C72 C68 C69 112.1(7) .
C72 C68 C52 129.9(7) .
C69 C68 C52 118.0(7) .
F13 C69 F14 102.8(8) .
F13 C69 C68 114.5(7) .
F14 C69 C68 112.6(7) .
F13 C69 C70 110.9(8) .
F14 C69 C70 111.3(8) .
C68 C69 C70 104.9(7) .
F16 C70 F15 99.7(9) .
F16 C70 C69 117.3(10) .
F15 C70 C69 107.6(10) .
F16 C70 C71 115.4(10) .
F15 C70 C71 108.3(9) .
C69 C70 C71 107.7(8) .
F17 C71 F18 104.5(7) .
F17 C71 C72 111.6(7) .
F18 C71 C72 112.6(7) .
F17 C71 C70 113.6(8) .
F18 C71 C70 109.9(8) .
C72 C71 C70 104.8(7) .
C68 C72 C58 129.7(6) .
C68 C72 C71 110.0(7) .
C58 C72 C71 120.2(6) .
O6 O5 O7 107(3) 3_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C9 1.712(8) .
S1 C12 1.718(7) .
S2 C33 1.708(8) .
S2 C36 1.741(7) .
S3 C57 1.708(8) .
S3 C60 1.726(8) .
F1 C21 1.322(11) .
F2 C21 1.334(11) .
F3 C22 1.290(12) .
F4 C22 1.281(11) .
F5 C23 1.360(11) .
F6 C23 1.286(10) .
F7 C45 1.348(10) .
F8 C45 1.338(10) .
F9 C46 1.376(13) .
F10 C46 1.297(11) .
F11 C47 1.358(11) .
F12 C47 1.359(10) .
F13 C69 1.317(9) .
F14 C69 1.350(10) .
F15 C70 1.392(13) .
F16 C70 1.269(11) .
F17 C71 1.334(10) .
F18 C71 1.349(10) .
O1 C16 1.360(9) .
O1 C19 1.415(9) .
O2 C40 1.381(9) .
O2 C43 1.414(10) .
O3 C64 1.379(10) .
O3 C67 1.414(11) .
N1 C2 1.362(10) .
N1 C5 1.373(9) .
N1 C7 1.469(10) .
N2 C6 1.149(10) .
N3 C26 1.366(10) .
N3 C29 1.368(9) .
N3 C31 1.460(10) .
N4 C30 1.153(10) .
N5 C50 1.365(9) .
N5 C53 1.371(8) .
N5 C55 1.462(9) .
N6 C54 1.169(10) .
C1 C2 1.514(11) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.345(11) .
C3 C4 1.394(10) .
C3 H3 0.9300 .
C4 C5 1.378(10) .
C4 C20 1.468(10) .
C5 C6 1.412(12) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C9 1.498(10) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.372(10) .
C10 C11 1.411(10) .
C10 C24 1.488(10) .
C11 C12 1.355(9) .
C11 H11 0.9300 .
C12 C13 1.479(10) .
C13 C14 1.379(9) .
C13 C18 1.407(10) .
C14 C15 1.391(10) .
C14 H14 0.9300 .
C15 C16 1.369(10) .
C15 H15 0.9300 .
C16 C17 1.390(10) .
C17 C18 1.390(10) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C24 1.323(10) .
C20 C21 1.475(11) .
C21 C22 1.491(13) .
C22 C23 1.488(13) .
C23 C24 1.465(11) .
C25 C26 1.486(12) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.346(11) .
C27 C28 1.419(10) .
C27 H27 0.9300 .
C28 C29 1.386(10) .
C28 C44 1.464(11) .
C29 C30 1.406(11) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.507(10) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.366(10) .
C34 C35 1.418(10) .
C34 C48 1.486(11) .
C35 C36 1.364(10) .
C35 H35 0.9300 .
C36 C37 1.465(10) .
C37 C38 1.376(10) .
C37 C42 1.398(10) .
C38 C39 1.379(11) .
C38 H38 0.9300 .
C39 C40 1.373(11) .
C39 H39 0.9300 .
C40 C41 1.377(11) .
C41 C42 1.387(11) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 C48 1.356(11) .
C44 C45 1.469(11) .
C45 C46 1.485(15) .
C46 C47 1.512(15) .
C47 C48 1.494(12) .
C49 C50 1.499(10) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C51 1.372(10) .
C51 C52 1.403(10) .
C51 H51 0.9300 .
C52 C53 1.379(10) .
C52 C68 1.478(10) .
C53 C54 1.399(12) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 C57 1.483(11) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 C58 1.370(10) .
C58 C59 1.419(10) .
C58 C72 1.477(10) .
C59 C60 1.384(10) .
C59 H59 0.9300 .
C60 C61 1.467(10) .
C61 C66 1.373(10) .
C61 C62 1.376(10) .
C62 C63 1.372(12) .
C62 H62 0.9300 .
C63 C64 1.367(11) .
C63 H63 0.9300 .
C64 C65 1.365(11) .
C65 C66 1.376(12) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 C72 1.335(9) .
C68 C69 1.475(10) .
C69 C70 1.479(12) .
C70 C71 1.498(13) .
C71 C72 1.492(10) .
O5 O6 1.43(5) 3_766
O5 O7 1.71(5) .
O6 O5 1.43(5) 3_766
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
C5 N1 C2 C3 1.3(9)
C7 N1 C2 C3 -176.5(7)
C5 N1 C2 C1 -179.9(8)
C7 N1 C2 C1 2.3(13)
N1 C2 C3 C4 -2.1(10)
C1 C2 C3 C4 179.3(9)
C2 C3 C4 C5 2.0(9)
C2 C3 C4 C20 178.6(7)
C2 N1 C5 C4 0.0(9)
C7 N1 C5 C4 177.8(7)
C2 N1 C5 C6 -178.3(7)
C7 N1 C5 C6 -0.4(12)
C3 C4 C5 N1 -1.2(8)
C20 C4 C5 N1 -177.8(7)
C3 C4 C5 C6 176.9(8)
C20 C4 C5 C6 0.2(13)
N1 C5 C6 N2 102(27)
C4 C5 C6 N2 -75(28)
C12 S1 C9 C10 0.7(6)
C12 S1 C9 C8 -175.8(7)
C8 C9 C10 C11 174.9(8)
S1 C9 C10 C11 -1.2(8)
C8 C9 C10 C24 -1.9(12)
S1 C9 C10 C24 -178.1(5)
C9 C10 C11 C12 1.3(9)
C24 C10 C11 C12 177.9(6)
C10 C11 C12 C13 179.0(6)
C10 C11 C12 S1 -0.7(8)
C9 S1 C12 C11 0.0(6)
C9 S1 C12 C13 -179.7(6)
C11 C12 C13 C14 2.4(11)
S1 C12 C13 C14 -178.0(5)
C11 C12 C13 C18 -178.3(7)
S1 C12 C13 C18 1.3(9)
C18 C13 C14 C15 0.0(10)
C12 C13 C14 C15 179.4(6)
C13 C14 C15 C16 1.3(11)
C19 O1 C16 C15 -5.9(11)
C19 O1 C16 C17 175.0(7)
C14 C15 C16 O1 179.7(7)
C14 C15 C16 C17 -1.2(11)
O1 C16 C17 C18 179.0(7)
C15 C16 C17 C18 -0.2(11)
C16 C17 C18 C13 1.6(12)
C14 C13 C18 C17 -1.5(11)
C12 C13 C18 C17 179.2(7)
C5 C4 C20 C24 -42.5(13)
C3 C4 C20 C24 141.6(9)
C5 C4 C20 C21 141.5(9)
C3 C4 C20 C21 -34.5(12)
C24 C20 C21 F1 -109.7(9)
C4 C20 C21 F1 67.0(11)
C24 C20 C21 F2 134.2(9)
C4 C20 C21 F2 -49.0(12)
C24 C20 C21 C22 10.6(11)
C4 C20 C21 C22 -172.6(8)
F1 C21 C22 F4 -11.5(14)
F2 C21 C22 F4 101.5(12)
C20 C21 C22 F4 -134.5(10)
F1 C21 C22 F3 -124.6(11)
F2 C21 C22 F3 -11.5(14)
C20 C21 C22 F3 112.5(10)
F1 C21 C22 C23 113.6(10)
F2 C21 C22 C23 -133.3(10)
C20 C21 C22 C23 -9.3(12)
F4 C22 C23 F6 -103.3(13)
F3 C22 C23 F6 11.9(14)
C21 C22 C23 F6 132.9(10)
F4 C22 C23 F5 8.7(14)
F3 C22 C23 F5 123.9(11)
C21 C22 C23 F5 -115.1(10)
F4 C22 C23 C24 128.9(10)
F3 C22 C23 C24 -115.9(10)
C21 C22 C23 C24 5.2(12)
C4 C20 C24 C23 176.1(8)
C21 C20 C24 C23 -7.5(11)
C4 C20 C24 C10 -8.5(14)
C21 C20 C24 C10 167.8(8)
F6 C23 C24 C20 -125.2(9)
F5 C23 C24 C20 118.8(9)
C22 C23 C24 C20 1.3(12)
F6 C23 C24 C10 59.0(12)
F5 C23 C24 C10 -57.1(12)
C22 C23 C24 C10 -174.5(8)
C9 C10 C24 C20 -58.1(12)
C11 C10 C24 C20 125.5(9)
C9 C10 C24 C23 116.9(9)
C11 C10 C24 C23 -59.5(11)
C29 N3 C26 C27 0.1(9)
C31 N3 C26 C27 -178.0(7)
C29 N3 C26 C25 178.4(8)
C31 N3 C26 C25 0.2(12)
N3 C26 C27 C28 -0.2(9)
C25 C26 C27 C28 -178.3(9)
C26 C27 C28 C29 0.3(9)
C26 C27 C28 C44 179.1(7)
C26 N3 C29 C28 0.0(8)
C31 N3 C29 C28 178.2(6)
C26 N3 C29 C30 -176.8(7)
C31 N3 C29 C30 1.4(11)
C27 C28 C29 N3 -0.2(8)
C44 C28 C29 N3 -179.0(7)
C27 C28 C29 C30 176.2(8)
C44 C28 C29 C30 -2.5(14)
N3 C29 C30 N4 80(15)
C28 C29 C30 N4 -96(15)
C36 S2 C33 C34 0.7(6)
C36 S2 C33 C32 -177.3(6)
C32 C33 C34 C35 176.2(7)
S2 C33 C34 C35 -1.6(8)
C32 C33 C34 C48 -3.5(12)
S2 C33 C34 C48 178.7(6)
C33 C34 C35 C36 1.9(9)
C48 C34 C35 C36 -178.4(7)
C34 C35 C36 C37 176.9(7)
C34 C35 C36 S2 -1.3(8)
C33 S2 C36 C35 0.3(6)
C33 S2 C36 C37 -178.1(6)
C35 C36 C37 C38 -4.4(11)
S2 C36 C37 C38 173.7(6)
C35 C36 C37 C42 174.7(7)
S2 C36 C37 C42 -7.2(9)
C42 C37 C38 C39 -1.1(11)
C36 C37 C38 C39 178.0(7)
C37 C38 C39 C40 0.6(12)
C38 C39 C40 C41 0.8(12)
C38 C39 C40 O2 -178.8(7)
C43 O2 C40 C39 -1.7(12)
C43 O2 C40 C41 178.6(8)
C39 C40 C41 C42 -1.7(12)
O2 C40 C41 C42 178.0(7)
C40 C41 C42 C37 1.2(12)
C38 C37 C42 C41 0.2(11)
C36 C37 C42 C41 -178.9(7)
C29 C28 C44 C48 -37.9(13)
C27 C28 C44 C48 143.5(9)
C29 C28 C44 C45 144.2(8)
C27 C28 C44 C45 -34.3(12)
C48 C44 C45 F8 -110.7(10)
C28 C44 C45 F8 67.5(11)
C48 C44 C45 F7 129.8(9)
C28 C44 C45 F7 -52.0(11)
C48 C44 C45 C46 8.3(11)
C28 C44 C45 C46 -173.4(8)
F8 C45 C46 F10 -19.3(14)
F7 C45 C46 F10 96.2(12)
C44 C45 C46 F10 -141.0(10)
F8 C45 C46 F9 -134.5(9)
F7 C45 C46 F9 -19.0(12)
C44 C45 C46 F9 103.9(10)
F8 C45 C46 C47 109.8(10)
F7 C45 C46 C47 -134.7(9)
C44 C45 C46 C47 -11.9(12)
F10 C46 C47 F11 -95.9(12)
F9 C46 C47 F11 16.4(12)
C45 C46 C47 F11 133.8(10)
F10 C46 C47 F12 22.5(15)
F9 C46 C47 F12 134.8(9)
C45 C46 C47 F12 -107.8(10)
F10 C46 C47 C48 141.3(11)
F9 C46 C47 C48 -106.5(10)
C45 C46 C47 C48 10.9(12)
C28 C44 C48 C34 -3.5(14)
C45 C44 C48 C34 174.5(8)
C28 C44 C48 C47 -179.3(8)
C45 C44 C48 C47 -1.3(10)
C33 C34 C48 C44 -59.4(11)
C35 C34 C48 C44 120.9(9)
C33 C34 C48 C47 116.0(9)
C35 C34 C48 C47 -63.7(10)
F11 C47 C48 C44 -128.8(9)
F12 C47 C48 C44 113.0(9)
C46 C47 C48 C44 -6.1(11)
F11 C47 C48 C34 55.0(11)
F12 C47 C48 C34 -63.2(11)
C46 C47 C48 C34 177.7(8)
C53 N5 C50 C51 -0.4(7)
C55 N5 C50 C51 175.4(6)
C53 N5 C50 C49 -178.1(6)
C55 N5 C50 C49 -2.2(11)
N5 C50 C51 C52 -0.2(8)
C49 C50 C51 C52 177.2(7)
C50 C51 C52 C53 0.7(8)
C50 C51 C52 C68 -174.4(6)
C50 N5 C53 C52 0.9(8)
C55 N5 C53 C52 -175.1(6)
C50 N5 C53 C54 176.7(6)
C55 N5 C53 C54 0.8(10)
C51 C52 C53 N5 -1.0(8)
C68 C52 C53 N5 174.0(6)
C51 C52 C53 C54 -176.3(7)
C68 C52 C53 C54 -1.3(13)
N5 C53 C54 N6 5(34)
C52 C53 C54 N6 179(100)
C60 S3 C57 C58 -0.2(6)
C60 S3 C57 C56 177.9(6)
C56 C57 C58 C59 -176.4(7)
S3 C57 C58 C59 1.5(8)
C56 C57 C58 C72 3.2(12)
S3 C57 C58 C72 -178.9(5)
C57 C58 C59 C60 -2.4(9)
C72 C58 C59 C60 178.0(6)
C58 C59 C60 C61 -175.5(7)
C58 C59 C60 S3 2.2(8)
C57 S3 C60 C59 -1.2(6)
C57 S3 C60 C61 176.7(6)
C59 C60 C61 C66 168.6(8)
S3 C60 C61 C66 -8.8(10)
C59 C60 C61 C62 -9.2(12)
S3 C60 C61 C62 173.4(6)
C66 C61 C62 C63 -1.0(12)
C60 C61 C62 C63 176.9(8)
C61 C62 C63 C64 0.5(13)
C62 C63 C64 C65 0.8(13)
C62 C63 C64 O3 -178.8(8)
C67 O3 C64 C65 -172.2(9)
C67 O3 C64 C63 7.4(13)
C63 C64 C65 C66 -1.6(14)
O3 C64 C65 C66 178.0(8)
C62 C61 C66 C65 0.2(13)
C60 C61 C66 C65 -177.6(8)
C64 C65 C66 C61 1.1(14)
C53 C52 C68 C72 38.8(12)
C51 C52 C68 C72 -147.1(8)
C53 C52 C68 C69 -138.5(8)
C51 C52 C68 C69 35.5(10)
C72 C68 C69 F13 -127.9(8)
C52 C68 C69 F13 49.9(11)
C72 C68 C69 F14 115.1(8)
C52 C68 C69 F14 -67.1(10)
C72 C68 C69 C70 -6.1(11)
C52 C68 C69 C70 171.7(8)
F13 C69 C70 F16 -96.8(13)
F14 C69 C70 F16 17.1(14)
C68 C69 C70 F16 139.1(10)
F13 C69 C70 F15 14.6(11)
F14 C69 C70 F15 128.4(9)
C68 C69 C70 F15 -109.5(9)
F13 C69 C70 C71 131.2(9)
F14 C69 C70 C71 -115.0(9)
C68 C69 C70 C71 7.0(11)
F16 C70 C71 F17 -16.7(14)
F15 C70 C71 F17 -127.4(9)
C69 C70 C71 F17 116.5(9)
F16 C70 C71 F18 100.0(12)
F15 C70 C71 F18 -10.7(11)
C69 C70 C71 F18 -126.9(9)
F16 C70 C71 C72 -138.7(10)
F15 C70 C71 C72 110.5(9)
C69 C70 C71 C72 -5.6(12)
C69 C68 C72 C58 -175.2(8)
C52 C68 C72 C58 7.4(14)
C69 C68 C72 C71 2.6(10)
C52 C68 C72 C71 -174.8(8)
C57 C58 C72 C68 56.1(12)
C59 C58 C72 C68 -124.3(9)
C57 C58 C72 C71 -121.5(9)
C59 C58 C72 C71 58.1(11)
F17 C71 C72 C68 -121.4(8)
F18 C71 C72 C68 121.4(8)
C70 C71 C72 C68 1.9(11)
F17 C71 C72 C58 56.6(11)
F18 C71 C72 C58 -60.6(10)
C70 C71 C72 C58 180.0(8)
