#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:20:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180133 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/31/7103148.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_7103148
loop_
_publ_author_name
'Kendhale, Amol M'
'Gonnade, Rajesh'
'Rajamohanan, Pattuparambil R'
'Hofmann, Hans-Jörg'
'Sanjayan, Gangadhar J'
_publ_section_title
;
 Foldamers with unusual structural architecture from spirobi(indane)
 building blocks.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2541
_journal_page_last               2543
_journal_paper_doi               10.1039/b800825f
_journal_year                    2008
_chemical_formula_moiety         'C80.52 H98.04 F3 N4 O10'
_chemical_formula_sum            'C80.52 H98.04 F3 N4 O10'
_chemical_formula_weight         1338.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.319(7)
_cell_angle_beta                 80.280(7)
_cell_angle_gamma                84.741(7)
_cell_formula_units_Z            2
_cell_length_a                   10.861(4)
_cell_length_b                   18.959(7)
_cell_length_c                   23.398(9)
_cell_measurement_reflns_used    4973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.64
_cell_measurement_theta_min      2.12
_cell_volume                     4718(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Phi and Omega Scan'
_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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45149
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.9609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1438.6
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         16471
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.2679
_refine_ls_R_factor_gt           0.1546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3704
_refine_ls_wR_factor_ref         0.4358
_reflns_number_gt                6779
_reflns_number_total             16471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800825f.txt
_cod_data_source_block           amolzmf
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
F1 F 0.1979(15) 1.4329(7) 0.3359(6) 0.340(7) Uani 1 1 d D . .
F2 F 0.3104(17) 1.3712(7) 0.3828(5) 0.371(10) Uani 1 1 d D . .
F3 F 0.3546(12) 1.4663(6) 0.3362(5) 0.307(6) Uani 1 1 d D . .
O1 O 0.4486(9) 1.3875(5) 0.2458(4) 0.198(4) Uani 1 1 d . . .
O2 O 0.2385(5) 1.1823(3) 0.3088(2) 0.1119(16) Uani 1 1 d . . .
O3 O 0.6802(5) 0.9266(2) 0.1736(2) 0.1113(16) Uani 1 1 d . . .
O4 O 0.4365(4) 0.76535(19) 0.10356(19) 0.0821(12) Uani 1 1 d . . .
O5 O 0.7384(4) 0.7524(2) 0.1900(2) 0.0966(14) Uani 1 1 d . . .
O6 O 0.7183(4) 0.4315(3) 0.36663(19) 0.1201(18) Uani 1 1 d . . .
O7 O 1.0524(5) 0.3070(3) 0.34645(18) 0.1191(19) Uani 1 1 d . . .
O8 O 0.6968(5) 0.3415(3) 0.4927(2) 0.145(2) Uani 1 1 d . . .
O9 O 0.9140(7) 0.3868(4) 0.7471(3) 0.157(2) Uani 1 1 d . . .
N1 N 0.3011(6) 1.3099(3) 0.2787(3) 0.1020(18) Uani 1 1 d . . .
H1 H 0.2398 1.3022 0.3077 0.122 Uiso 1 1 calc R . .
N2 N 0.5673(4) 0.8274(2) 0.1391(2) 0.0738(13) Uani 1 1 d . . .
H2 H 0.6343 0.8228 0.1560 0.089 Uiso 1 1 calc R . .
N3 N 0.8767(5) 0.3361(3) 0.4071(2) 0.0843(15) Uani 1 1 d . . .
H3 H 0.8059 0.3630 0.4096 0.101 Uiso 1 1 calc R . .
N4 N 0.7965(8) 0.3074(5) 0.8335(3) 0.157(3) Uani 1 1 d . . .
H4A H 0.8143 0.3509 0.8376 0.188 Uiso 1 1 calc R . .
H4B H 0.7564 0.2826 0.8632 0.188 Uiso 1 1 calc R . .
C1 C 0.3133(17) 1.4050(9) 0.3338(8) 0.233(9) Uani 1 1 d D . .
C2 C 0.3633(12) 1.3668(6) 0.2800(5) 0.132(3) Uani 1 1 d D . .
C3 C 0.3239(6) 1.2612(3) 0.2355(3) 0.0798(18) Uani 1 1 d . . .
C4 C 0.3789(6) 1.2781(3) 0.1792(3) 0.096(2) Uani 1 1 d . . .
H4 H 0.4064 1.3241 0.1683 0.115 Uiso 1 1 calc R . .
C5 C 0.3942(6) 1.2264(3) 0.1376(3) 0.088(2) Uani 1 1 d . . .
C6 C 0.3537(6) 1.1607(3) 0.1549(3) 0.0849(19) Uani 1 1 d . . .
C7 C 0.2990(6) 1.1432(3) 0.2108(3) 0.091(2) Uani 1 1 d . . .
H7 H 0.2721 1.0970 0.2216 0.110 Uiso 1 1 calc R . .
C8 C 0.2837(6) 1.1937(3) 0.2509(3) 0.088(2) Uani 1 1 d . . .
C9 C 0.1608(14) 1.1259(6) 0.3245(4) 0.212(6) Uani 1 1 d . . .
H9A H 0.1189 1.1180 0.2919 0.318 Uiso 1 1 calc R . .
H9B H 0.0977 1.1377 0.3582 0.318 Uiso 1 1 calc R . .
H9C H 0.2117 1.0826 0.3344 0.318 Uiso 1 1 calc R . .
C10 C 0.3442(10) 1.2767(4) 0.0419(3) 0.171(5) Uani 1 1 d . . .
H10A H 0.2696 1.2501 0.0460 0.257 Uiso 1 1 calc R . .
H10B H 0.3795 1.2839 0.0006 0.257 Uiso 1 1 calc R . .
H10C H 0.3211 1.3229 0.0583 0.257 Uiso 1 1 calc R . .
C11 C 0.5665(10) 1.2727(4) 0.0598(5) 0.178(5) Uani 1 1 d . . .
H11A H 0.5503 1.3221 0.0702 0.267 Uiso 1 1 calc R . .
H11B H 0.5987 1.2716 0.0182 0.267 Uiso 1 1 calc R . .
H11C H 0.6285 1.2481 0.0820 0.267 Uiso 1 1 calc R . .
C12 C 0.4421(8) 1.2348(3) 0.0743(3) 0.107(3) Uani 1 1 d . . .
C13 C 0.4598(8) 1.1579(3) 0.0579(3) 0.118(3) Uani 1 1 d . . .
H13A H 0.5487 1.1398 0.0561 0.141 Uiso 1 1 calc R . .
H13B H 0.4356 1.1545 0.0194 0.141 Uiso 1 1 calc R . .
C14 C 0.3766(7) 1.1139(3) 0.1045(3) 0.090(2) Uani 1 1 d . . .
C15 C 0.2508(9) 1.0979(4) 0.0863(3) 0.116(3) Uani 1 1 d . . .
H15A H 0.1810 1.1054 0.1190 0.139 Uiso 1 1 calc R . .
H15B H 0.2334 1.1305 0.0529 0.139 Uiso 1 1 calc R . .
C16 C 0.2875(7) 1.0123(4) 0.0056(3) 0.107(2) Uani 1 1 d . . .
H16A H 0.3640 1.0353 -0.0110 0.161 Uiso 1 1 calc R . .
H16B H 0.2171 1.0350 -0.0122 0.161 Uiso 1 1 calc R . .
H16C H 0.2990 0.9619 -0.0020 0.161 Uiso 1 1 calc R . .
C17 C 0.1390(7) 0.9827(5) 0.0908(4) 0.141(3) Uani 1 1 d . . .
H17A H 0.1506 0.9336 0.0795 0.212 Uiso 1 1 calc R . .
H17B H 0.0704 1.0081 0.0732 0.212 Uiso 1 1 calc R . .
H17C H 0.1185 0.9830 0.1332 0.212 Uiso 1 1 calc R . .
C18 C 0.2608(6) 1.0196(3) 0.0694(3) 0.086(2) Uani 1 1 d . . .
C19 C 0.3690(6) 0.9887(3) 0.0981(2) 0.0747(17) Uani 1 1 d . . .
C20 C 0.4299(7) 1.0389(3) 0.1169(3) 0.0764(18) Uani 1 1 d . . .
C21 C 0.5347(8) 1.0220(3) 0.1419(3) 0.092(2) Uani 1 1 d . . .
H21 H 0.5773 1.0580 0.1543 0.110 Uiso 1 1 calc R . .
C22 C 0.5785(7) 0.9495(3) 0.1490(3) 0.0830(18) Uani 1 1 d . . .
C23 C 0.5154(6) 0.8985(3) 0.1303(2) 0.0686(16) Uani 1 1 d . . .
C24 C 0.4117(6) 0.9164(3) 0.1047(2) 0.0708(16) Uani 1 1 d . . .
H24 H 0.3691 0.8808 0.0916 0.085 Uiso 1 1 calc R . .
C25 C 0.7619(11) 0.9756(5) 0.1817(6) 0.209(6) Uani 1 1 d . . .
H25A H 0.7622 1.0140 0.1511 0.313 Uiso 1 1 calc R . .
H25B H 0.8466 0.9521 0.1801 0.313 Uiso 1 1 calc R . .
H25C H 0.7347 0.9951 0.2197 0.313 Uiso 1 1 calc R . .
C26 C 0.5301(6) 0.7677(3) 0.1258(2) 0.0616(14) Uani 1 1 d . . .
C27 C 0.6084(5) 0.7007(3) 0.1379(2) 0.0594(14) Uani 1 1 d . . .
C28 C 0.7097(6) 0.6920(3) 0.1681(2) 0.0671(15) Uani 1 1 d . . .
C29 C 0.7751(5) 0.6272(3) 0.1755(2) 0.0682(15) Uani 1 1 d . . .
H29 H 0.8435 0.6224 0.1965 0.082 Uiso 1 1 calc R . .
C30 C 0.7396(5) 0.5692(3) 0.1519(2) 0.0559(14) Uani 1 1 d . . .
C31 C 0.6418(5) 0.5753(3) 0.1216(2) 0.0578(14) Uani 1 1 d . . .
C32 C 0.5772(5) 0.6407(3) 0.1146(2) 0.0624(15) Uani 1 1 d . . .
H32 H 0.5095 0.6450 0.0934 0.075 Uiso 1 1 calc R . .
C33 C 0.8479(8) 0.7485(4) 0.2183(4) 0.130(3) Uani 1 1 d . . .
H33A H 0.8339 0.7179 0.2543 0.195 Uiso 1 1 calc R . .
H33B H 0.8628 0.7962 0.2274 0.195 Uiso 1 1 calc R . .
H33C H 0.9209 0.7286 0.1923 0.195 Uiso 1 1 calc R . .
C34 C 0.6726(8) 0.5078(4) 0.0320(3) 0.112(3) Uani 1 1 d . . .
H34A H 0.6215 0.5439 0.0120 0.168 Uiso 1 1 calc R . .
H34B H 0.6676 0.4613 0.0173 0.168 Uiso 1 1 calc R . .
H34C H 0.7599 0.5198 0.0248 0.168 Uiso 1 1 calc R . .
C35 C 0.4878(7) 0.4896(3) 0.1078(3) 0.105(2) Uani 1 1 d . . .
H35A H 0.4575 0.4831 0.1496 0.157 Uiso 1 1 calc R . .
H35B H 0.4793 0.4462 0.0892 0.157 Uiso 1 1 calc R . .
H35C H 0.4383 0.5294 0.0910 0.157 Uiso 1 1 calc R . .
C36 C 0.6232(6) 0.5051(3) 0.0979(2) 0.0680(16) Uani 1 1 d . . .
C37 C 0.7033(6) 0.4525(3) 0.1315(3) 0.0786(18) Uani 1 1 d . . .
H37A H 0.7454 0.4152 0.1062 0.094 Uiso 1 1 calc R . .
H37B H 0.6501 0.4296 0.1652 0.094 Uiso 1 1 calc R . .
C38 C 0.8033(5) 0.4938(3) 0.1530(2) 0.0639(15) Uani 1 1 d . . .
C39 C 0.9359(6) 0.4900(3) 0.1165(2) 0.0798(18) Uani 1 1 d . . .
H38A H 0.9318 0.4786 0.0763 0.096 Uiso 1 1 calc R . .
H38B H 0.9721 0.5363 0.1147 0.096 Uiso 1 1 calc R . .
C40 C 1.0283(9) 0.3608(4) 0.1164(3) 0.124(3) Uani 1 1 d . . .
H40A H 1.0841 0.3261 0.1351 0.186 Uiso 1 1 calc R . .
H40B H 1.0623 0.3681 0.0750 0.186 Uiso 1 1 calc R . .
H40C H 0.9450 0.3431 0.1208 0.186 Uiso 1 1 calc R . .
C41 C 1.1469(7) 0.4521(4) 0.1436(3) 0.119(3) Uani 1 1 d . . .
H41A H 1.1439 0.4959 0.1636 0.179 Uiso 1 1 calc R . .
H41B H 1.1870 0.4601 0.1031 0.179 Uiso 1 1 calc R . .
H41C H 1.1952 0.4140 0.1629 0.179 Uiso 1 1 calc R . .
C42 C 1.0182(6) 0.4318(3) 0.1453(2) 0.0759(17) Uani 1 1 d . . .
C43 C 0.9468(5) 0.4255(3) 0.2062(2) 0.0579(13) Uani 1 1 d . . .
C44 C 0.8298(5) 0.4627(3) 0.2117(2) 0.0587(14) Uani 1 1 d . . .
C45 C 0.7536(5) 0.4658(3) 0.2638(2) 0.0727(16) Uani 1 1 d . . .
H45 H 0.6755 0.4934 0.2669 0.087 Uiso 1 1 calc R . .
C46 C 0.7895(5) 0.4289(3) 0.3123(2) 0.0777(17) Uani 1 1 d . . .
C47 C 0.9053(5) 0.3866(3) 0.3079(2) 0.0679(15) Uani 1 1 d . . .
C48 C 0.9790(5) 0.3863(3) 0.2535(2) 0.0726(16) Uani 1 1 d . . .
H48 H 1.0558 0.3573 0.2491 0.087 Uiso 1 1 calc R . .
C49 C 0.6259(10) 0.4881(7) 0.3784(4) 0.203(6) Uani 1 1 d . . .
H49A H 0.6635 0.5333 0.3674 0.304 Uiso 1 1 calc R . .
H49B H 0.5916 0.4856 0.4199 0.304 Uiso 1 1 calc R . .
H49C H 0.5585 0.4846 0.3559 0.304 Uiso 1 1 calc R . .
C50 C 0.9504(6) 0.3401(3) 0.3563(3) 0.0776(18) Uani 1 1 d . . .
C51 C 0.8959(6) 0.2947(3) 0.4581(2) 0.0816(18) Uani 1 1 d . . .
C52 C 1.0027(7) 0.2517(4) 0.4643(3) 0.101(2) Uani 1 1 d . . .
H52 H 1.0695 0.2469 0.4325 0.121 Uiso 1 1 calc R . .
C53 C 1.0112(8) 0.2158(4) 0.5173(3) 0.124(3) Uani 1 1 d . . .
C54 C 0.9161(8) 0.2214(4) 0.5632(3) 0.106(2) Uani 1 1 d . . .
C55 C 0.8074(7) 0.2616(4) 0.5570(3) 0.107(2) Uani 1 1 d . . .
H55 H 0.7397 0.2647 0.5884 0.128 Uiso 1 1 calc R . .
C56 C 0.7984(7) 0.2977(4) 0.5038(3) 0.097(2) Uani 1 1 d . . .
C57 C 0.5870(10) 0.3498(9) 0.5378(5) 0.254(8) Uani 1 1 d . . .
H57A H 0.5380 0.3084 0.5401 0.382 Uiso 1 1 calc R . .
H57B H 0.5353 0.3928 0.5281 0.382 Uiso 1 1 calc R . .
H57C H 0.6139 0.3537 0.5752 0.382 Uiso 1 1 calc R . .
C58 C 1.126(2) 0.0987(8) 0.5058(8) 0.296(12) Uani 1 1 d . . .
H58A H 1.1315 0.1078 0.4636 0.444 Uiso 1 1 calc R . .
H58B H 1.0498 0.0745 0.5212 0.444 Uiso 1 1 calc R . .
H58C H 1.1994 0.0686 0.5145 0.444 Uiso 1 1 calc R . .
C59 C 1.2418(14) 0.1937(12) 0.5156(7) 0.278(11) Uani 1 1 d . . .
H59A H 1.2387 0.2426 0.5269 0.417 Uiso 1 1 calc R . .
H59B H 1.2658 0.1928 0.4733 0.417 Uiso 1 1 calc R . .
H59C H 1.3036 0.1639 0.5347 0.417 Uiso 1 1 calc R . .
C60 C 1.1197(13) 0.1668(9) 0.5331(4) 0.192(6) Uani 1 1 d . . .
C61 C 1.0922(10) 0.1657(6) 0.6006(4) 0.187(5) Uani 1 1 d . . .
H61A H 1.1365 0.2026 0.6146 0.224 Uiso 1 1 calc R . .
H61B H 1.1204 0.1188 0.6180 0.224 Uiso 1 1 calc R . .
C62 C 0.9447(8) 0.1808(5) 0.6181(4) 0.122(3) Uani 1 1 d . . .
C63 C 0.8636(13) 0.1174(5) 0.6339(4) 0.173(5) Uani 1 1 d . . .
H63A H 0.9060 0.0741 0.6162 0.208 Uiso 1 1 calc R . .
H63B H 0.7811 0.1278 0.6211 0.208 Uiso 1 1 calc R . .
C64 C 0.7160(11) 0.0763(5) 0.7229(5) 0.169(4) Uani 1 1 d . . .
H64A H 0.7019 0.0674 0.7653 0.254 Uiso 1 1 calc R . .
H64B H 0.7155 0.0317 0.7046 0.254 Uiso 1 1 calc R . .
H64C H 0.6494 0.1102 0.7115 0.254 Uiso 1 1 calc R . .
C65 C 0.9553(9) 0.0593(4) 0.7263(3) 0.137(3) Uani 1 1 d . . .
H65A H 1.0372 0.0743 0.7073 0.205 Uiso 1 1 calc R . .
H65B H 0.9483 0.0101 0.7182 0.205 Uiso 1 1 calc R . .
H65C H 0.9471 0.0628 0.7683 0.205 Uiso 1 1 calc R . .
C66 C 0.8489(10) 0.1086(4) 0.7024(3) 0.128(3) Uani 1 1 d . . .
C67 C 0.8563(8) 0.1816(5) 0.7195(4) 0.120(3) Uani 1 1 d . . .
C68 C 0.9154(7) 0.2204(5) 0.6726(3) 0.108(3) Uani 1 1 d . . .
C69 C 0.9376(8) 0.2929(5) 0.6804(4) 0.116(3) Uani 1 1 d . . .
H69 H 0.9802 0.3216 0.6495 0.139 Uiso 1 1 calc R . .
C70 C 0.8957(8) 0.3186(5) 0.7331(4) 0.117(3) Uani 1 1 d . . .
C71 C 0.8313(9) 0.2780(6) 0.7806(4) 0.124(3) Uani 1 1 d . . .
C72 C 0.8134(7) 0.2052(5) 0.7727(3) 0.110(3) Uani 1 1 d . . .
H72 H 0.7734 0.1753 0.8035 0.133 Uiso 1 1 calc R . .
C73 C 0.9917(14) 0.4274(6) 0.7001(5) 0.206(6) Uani 1 1 d . . .
H73A H 1.0334 0.3952 0.6707 0.309 Uiso 1 1 calc R . .
H73B H 1.0550 0.4497 0.7162 0.309 Uiso 1 1 calc R . .
H73C H 0.9384 0.4642 0.6821 0.309 Uiso 1 1 calc R . .
C74 C 0.121(4) 0.831(3) 0.8520(16) 0.23(2) Uiso 0.25 1 d PD . .
C75 C 0.259(4) 0.823(3) 0.8365(19) 0.20(2) Uiso 0.25 1 d PD . .
C76 C 0.295(3) 0.761(3) 0.803(2) 0.31(4) Uiso 0.25 1 d PD . .
C77 C 0.237(4) 0.765(3) 0.7518(18) 0.25(3) Uiso 0.25 1 d PD . .
C78 C 0.102(4) 0.783(2) 0.7634(15) 0.160(14) Uiso 0.25 1 d PD . .
C79 C 0.072(3) 0.846(2) 0.797(2) 0.23(2) Uiso 0.25 1 d PD . .
C80 C 0.127(2) 0.7852(14) 0.0373(14) 0.265(14) Uiso 0.50 1 d PD . .
C81 C 0.013(3) 0.8229(10) 0.0140(14) 0.272(15) Uiso 0.50 1 d PD . .
C82 C -0.0944(16) 0.7878(10) 0.0493(9) 0.169(8) Uiso 0.50 1 d PD . .
C83 C -0.0850(16) 0.7140(10) 0.0323(9) 0.168(8) Uiso 0.50 1 d PD . .
C84 C 0.030(2) 0.6756(8) 0.0413(9) 0.165(7) Uiso 0.50 1 d PD . .
C85 C 0.1379(18) 0.7123(14) 0.0155(14) 0.276(15) Uiso 0.50 1 d PD . .
C86 C 0.8737(17) 0.527(3) 0.505(2) 0.22(3) Uiso 0.17 1 d PD . .
C87 C 0.909(4) 0.456(2) 0.528(2) 0.150(19) Uiso 0.17 1 d PD . .
C88 C 1.034(5) 0.451(2) 0.5444(16) 0.16(2) Uiso 0.17 1 d PD . .
C89 C 0.404(3) 0.1899(18) 0.6573(14) 0.251(13) Uiso 0.50 1 d PD . .
C90 C 0.4938(15) 0.2281(8) 0.6788(7) 0.117(5) Uiso 0.50 1 d PD . .
C91 C 0.4697(14) 0.2983(8) 0.6864(6) 0.102(4) Uiso 0.50 1 d PD . .
C92 C 0.570(2) 0.3805(11) 0.7267(9) 0.163(7) Uiso 0.50 1 d PD . .
O10 O 0.3830(11) 0.3339(6) 0.6700(5) 0.135(4) Uiso 0.50 1 d PD . .
O11 O 0.5572(12) 0.3168(8) 0.7111(6) 0.155(4) Uiso 0.50 1 d PD . .
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'
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
C8 O2 C9 116.4(6) . . ?
C22 O3 C25 118.9(6) . . ?
C28 O5 C33 118.3(5) . . ?
C46 O6 C49 119.6(6) . . ?
C56 O8 C57 119.8(6) . . ?
C70 O9 C73 113.7(8) . . ?
C2 N1 C3 126.2(7) . . ?
C26 N2 C23 129.7(5) . . ?
C50 N3 C51 128.9(5) . . ?
F2 C1 F3 109.0(14) . . ?
F2 C1 F1 102.8(17) . . ?
F3 C1 F1 91.9(13) . . ?
F2 C1 C2 118.9(13) . . ?
F3 C1 C2 116.1(15) . . ?
F1 C1 C2 114.2(13) . . ?
O1 C2 N1 128.5(10) . . ?
O1 C2 C1 121.0(12) . . ?
N1 C2 C1 110.5(11) . . ?
C4 C3 C8 119.6(6) . . ?
C4 C3 N1 123.2(6) . . ?
C8 C3 N1 117.1(6) . . ?
C3 C4 C5 119.6(6) . . ?
C6 C5 C4 118.5(6) . . ?
C6 C5 C12 113.0(6) . . ?
C4 C5 C12 128.4(6) . . ?
C5 C6 C7 122.4(6) . . ?
C5 C6 C14 110.5(6) . . ?
C7 C6 C14 127.1(6) . . ?
C6 C7 C8 118.9(6) . . ?
O2 C8 C7 125.1(6) . . ?
O2 C8 C3 113.7(6) . . ?
C7 C8 C3 120.9(6) . . ?
C5 C12 C13 101.6(5) . . ?
C5 C12 C10 111.0(5) . . ?
C13 C12 C10 110.1(7) . . ?
C5 C12 C11 113.2(7) . . ?
C13 C12 C11 112.3(6) . . ?
C10 C12 C11 108.4(7) . . ?
C12 C13 C14 107.9(5) . . ?
C6 C14 C20 116.0(5) . . ?
C6 C14 C13 102.2(6) . . ?
C20 C14 C13 114.7(5) . . ?
C6 C14 C15 111.2(5) . . ?
C20 C14 C15 99.4(6) . . ?
C13 C14 C15 113.8(6) . . ?
C18 C15 C14 109.2(6) . . ?
C16 C18 C19 111.3(5) . . ?
C16 C18 C17 105.1(7) . . ?
C19 C18 C17 113.6(5) . . ?
C16 C18 C15 113.5(5) . . ?
C19 C18 C15 100.8(6) . . ?
C17 C18 C15 112.8(6) . . ?
C20 C19 C24 120.2(6) . . ?
C20 C19 C18 112.6(6) . . ?
C24 C19 C18 127.2(7) . . ?
C19 C20 C21 121.7(6) . . ?
C19 C20 C14 114.1(7) . . ?
C21 C20 C14 124.0(7) . . ?
C20 C21 C22 118.7(7) . . ?
O3 C22 C23 116.8(5) . . ?
O3 C22 C21 123.7(7) . . ?
C23 C22 C21 119.4(7) . . ?
C24 C23 C22 121.2(5) . . ?
C24 C23 N2 123.8(6) . . ?
C22 C23 N2 115.0(6) . . ?
C23 C24 C19 118.8(6) . . ?
O4 C26 N2 122.7(5) . . ?
O4 C26 C27 119.8(5) . . ?
N2 C26 C27 117.5(5) . . ?
C32 C27 C28 116.9(5) . . ?
C32 C27 C26 115.2(5) . . ?
C28 C27 C26 127.9(5) . . ?
O5 C28 C29 122.7(5) . . ?
O5 C28 C27 115.3(5) . . ?
C29 C28 C27 122.0(5) . . ?
C28 C29 C30 118.7(5) . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 C38 111.8(5) . . ?
C29 C30 C38 126.8(5) . . ?
C30 C31 C32 119.1(5) . . ?
C30 C31 C36 111.9(5) . . ?
C32 C31 C36 128.9(5) . . ?
C31 C32 C27 121.9(5) . . ?
C35 C36 C37 113.0(5) . . ?
C35 C36 C31 112.1(5) . . ?
C37 C36 C31 101.9(4) . . ?
C35 C36 C34 108.6(5) . . ?
C37 C36 C34 111.8(5) . . ?
C31 C36 C34 109.4(5) . . ?
C36 C37 C38 108.4(4) . . ?
C44 C38 C30 115.7(4) . . ?
C44 C38 C39 101.6(4) . . ?
C30 C38 C39 112.1(4) . . ?
C44 C38 C37 110.8(4) . . ?
C30 C38 C37 100.6(4) . . ?
C39 C38 C37 116.6(5) . . ?
C42 C39 C38 108.3(4) . . ?
C41 C42 C43 112.4(5) . . ?
C41 C42 C40 107.5(6) . . ?
C43 C42 C40 110.9(5) . . ?
C41 C42 C39 112.4(5) . . ?
C43 C42 C39 101.5(4) . . ?
C40 C42 C39 112.3(5) . . ?
C48 C43 C44 118.1(5) . . ?
C48 C43 C42 129.0(5) . . ?
C44 C43 C42 112.8(4) . . ?
C45 C44 C43 121.5(5) . . ?
C45 C44 C38 128.0(5) . . ?
C43 C44 C38 110.4(4) . . ?
C44 C45 C46 119.9(5) . . ?
O6 C46 C45 122.8(5) . . ?
O6 C46 C47 116.8(5) . . ?
C45 C46 C47 120.4(5) . . ?
C48 C47 C46 116.6(5) . . ?
C48 C47 C50 117.8(5) . . ?
C46 C47 C50 125.4(5) . . ?
C43 C48 C47 123.1(5) . . ?
O7 C50 N3 123.3(5) . . ?
O7 C50 C47 118.4(5) . . ?
N3 C50 C47 118.3(5) . . ?
C56 C51 C52 119.2(5) . . ?
C56 C51 N3 116.1(5) . . ?
C52 C51 N3 124.7(6) . . ?
C51 C52 C53 118.9(6) . . ?
C54 C53 C52 121.5(6) . . ?
C54 C53 C60 111.3(6) . . ?
C52 C53 C60 127.2(7) . . ?
C53 C54 C55 120.2(6) . . ?
C53 C54 C62 113.9(7) . . ?
C55 C54 C62 125.9(7) . . ?
C54 C55 C56 118.4(6) . . ?
O8 C56 C51 114.2(5) . . ?
O8 C56 C55 124.0(6) . . ?
C51 C56 C55 121.6(6) . . ?
C59 C60 C58 106.2(12) . . ?
C59 C60 C53 115.1(12) . . ?
C58 C60 C53 110.4(14) . . ?
C59 C60 C61 106.2(15) . . ?
C58 C60 C61 118.1(13) . . ?
C53 C60 C61 101.1(7) . . ?
C60 C61 C62 106.5(9) . . ?
C68 C62 C54 116.3(7) . . ?
C68 C62 C63 102.1(7) . . ?
C54 C62 C63 111.1(8) . . ?
C68 C62 C61 110.0(8) . . ?
C54 C62 C61 99.4(7) . . ?
C63 C62 C61 118.8(8) . . ?
C62 C63 C66 103.2(8) . . ?
C67 C66 C65 107.9(8) . . ?
C67 C66 C63 103.9(6) . . ?
C65 C66 C63 114.6(7) . . ?
C67 C66 C64 115.2(8) . . ?
C65 C66 C64 110.4(7) . . ?
C63 C66 C64 104.8(9) . . ?
C72 C67 C68 126.0(9) . . ?
C72 C67 C66 125.6(8) . . ?
C68 C67 C66 108.5(9) . . ?
C67 C68 C69 117.8(8) . . ?
C67 C68 C62 113.6(9) . . ?
C69 C68 C62 128.6(7) . . ?
C70 C69 C68 118.0(8) . . ?
C69 C70 O9 123.9(8) . . ?
C69 C70 C71 123.2(9) . . ?
O9 C70 C71 112.9(9) . . ?
N4 C71 C70 119.4(10) . . ?
N4 C71 C72 122.3(8) . . ?
C70 C71 C72 118.2(8) . . ?
C67 C72 C71 116.8(8) . . ?
C75 C74 C79 106.4(17) . . ?
C76 C75 C74 109.1(17) . . ?
C77 C76 C75 113.0(18) . . ?
C76 C77 C78 113.4(17) . . ?
C77 C78 C79 110.9(16) . . ?
C78 C79 C74 108.3(17) . . ?
C85 C80 C81 104.5(14) . . ?
C82 C81 C80 103.4(14) . . ?
C83 C82 C81 107.2(12) . . ?
C84 C83 C82 112.9(11) . . ?
C83 C84 C85 112.8(12) . . ?
C84 C85 C80 109.7(14) . . ?
C88 C86 C87 110.8(12) 2_766 . ?
C88 C87 C86 111.2(12) . . ?
C87 C88 C86 111.1(12) . 2_766 ?
C91 C90 C89 120(2) . . ?
O10 C91 O11 129.6(15) . . ?
O10 C91 C90 123.6(15) . . ?
O11 C91 C90 106.8(15) . . ?
C91 O11 C92 127.1(17) . . ?
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
F1 C1 1.309(14) . ?
F2 C1 1.263(15) . ?
F3 C1 1.292(13) . ?
O1 C2 1.191(11) . ?
O2 C8 1.369(7) . ?
O2 C9 1.410(11) . ?
O3 C22 1.352(7) . ?
O3 C25 1.386(10) . ?
O4 C26 1.223(6) . ?
O5 C28 1.375(6) . ?
O5 C33 1.448(8) . ?
O6 C46 1.375(6) . ?
O6 C49 1.411(10) . ?
O7 C50 1.218(6) . ?
O8 C56 1.367(7) . ?
O8 C57 1.457(10) . ?
O9 C70 1.400(10) . ?
O9 C73 1.478(12) . ?
N1 C2 1.328(11) . ?
N1 C3 1.401(8) . ?
N2 C26 1.314(7) . ?
N2 C23 1.425(7) . ?
N3 C50 1.317(7) . ?
N3 C51 1.408(7) . ?
N4 C71 1.379(10) . ?
C1 C2 1.499(14) . ?
C3 C4 1.378(8) . ?
C3 C8 1.390(8) . ?
C4 C5 1.417(9) . ?
C5 C6 1.367(8) . ?
C5 C12 1.484(9) . ?
C6 C7 1.369(8) . ?
C6 C14 1.505(9) . ?
C7 C8 1.375(8) . ?
C10 C12 1.535(11) . ?
C11 C12 1.562(12) . ?
C12 C13 1.526(9) . ?
C13 C14 1.535(9) . ?
C14 C20 1.510(8) . ?
C14 C15 1.560(10) . ?
C15 C18 1.558(9) . ?
C16 C18 1.487(8) . ?
C17 C18 1.543(10) . ?
C18 C19 1.499(8) . ?
C19 C20 1.348(8) . ?
C19 C24 1.412(8) . ?
C20 C21 1.367(9) . ?
C21 C22 1.418(8) . ?
C22 C23 1.373(8) . ?
C23 C24 1.366(8) . ?
C26 C27 1.498(7) . ?
C27 C32 1.391(7) . ?
C27 C28 1.395(7) . ?
C28 C29 1.374(7) . ?
C29 C30 1.383(7) . ?
C30 C31 1.364(7) . ?
C30 C38 1.531(7) . ?
C31 C32 1.380(7) . ?
C31 C36 1.526(7) . ?
C34 C36 1.544(8) . ?
C35 C36 1.502(9) . ?
C36 C37 1.521(7) . ?
C37 C38 1.565(8) . ?
C38 C44 1.514(7) . ?
C38 C39 1.544(8) . ?
C39 C42 1.541(7) . ?
C40 C42 1.542(9) . ?
C41 C42 1.476(9) . ?
C42 C43 1.503(7) . ?
C43 C48 1.361(7) . ?
C43 C44 1.387(7) . ?
C44 C45 1.354(7) . ?
C45 C46 1.377(7) . ?
C46 C47 1.421(7) . ?
C47 C48 1.384(7) . ?
C47 C50 1.498(7) . ?
C51 C56 1.373(8) . ?
C51 C52 1.377(8) . ?
C52 C53 1.378(8) . ?
C53 C54 1.362(9) . ?
C53 C60 1.510(11) . ?
C54 C55 1.368(9) . ?
C54 C62 1.508(10) . ?
C55 C56 1.384(8) . ?
C58 C60 1.48(2) . ?
C59 C60 1.45(2) . ?
C60 C61 1.557(13) . ?
C61 C62 1.591(12) . ?
C62 C68 1.505(11) . ?
C62 C63 1.539(13) . ?
C63 C66 1.578(11) . ?
C64 C66 1.602(13) . ?
C65 C66 1.568(11) . ?
C66 C67 1.486(12) . ?
C67 C72 1.349(10) . ?
C67 C68 1.368(10) . ?
C68 C69 1.449(11) . ?
C69 C70 1.354(11) . ?
C70 C71 1.418(11) . ?
C71 C72 1.442(11) . ?
C74 C75 1.477(19) . ?
C74 C79 1.476(19) . ?
C75 C76 1.456(19) . ?
C76 C77 1.431(18) . ?
C77 C78 1.461(18) . ?
C78 C79 1.468(18) . ?
C80 C85 1.500(17) . ?
C80 C81 1.523(17) . ?
C81 C82 1.490(17) . ?
C82 C83 1.476(15) . ?
C83 C84 1.422(15) . ?
C84 C85 1.439(16) . ?
C86 C88 1.458(13) 2_766 ?
C86 C87 1.460(13) . ?
C87 C88 1.456(13) . ?
C88 C86 1.458(13) 2_766 ?
C89 C90 1.442(18) . ?
C90 C91 1.353(14) . ?
C91 O10 1.204(13) . ?
C91 O11 1.281(13) . ?
C92 O11 1.315(15) . ?
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
C3 N1 C2 O1 0.0(16) . . . . ?
C3 N1 C2 C1 -178.8(9) . . . . ?
F2 C1 C2 O1 -123.0(18) . . . . ?
F3 C1 C2 O1 10(2) . . . . ?
F1 C1 C2 O1 115.3(17) . . . . ?
F2 C1 C2 N1 56(2) . . . . ?
F3 C1 C2 N1 -170.9(13) . . . . ?
F1 C1 C2 N1 -65.8(17) . . . . ?
C2 N1 C3 C4 -25.5(11) . . . . ?
C2 N1 C3 C8 157.1(8) . . . . ?
C8 C3 C4 C5 -0.2(10) . . . . ?
N1 C3 C4 C5 -177.6(6) . . . . ?
C3 C4 C5 C6 -0.1(10) . . . . ?
C3 C4 C5 C12 175.1(7) . . . . ?
C4 C5 C6 C7 0.0(10) . . . . ?
C12 C5 C6 C7 -175.9(6) . . . . ?
C4 C5 C6 C14 179.3(6) . . . . ?
C12 C5 C6 C14 3.3(8) . . . . ?
C5 C6 C7 C8 0.4(10) . . . . ?
C14 C6 C7 C8 -178.8(6) . . . . ?
C9 O2 C8 C7 -24.7(11) . . . . ?
C9 O2 C8 C3 160.3(8) . . . . ?
C6 C7 C8 O2 -175.4(6) . . . . ?
C6 C7 C8 C3 -0.7(10) . . . . ?
C4 C3 C8 O2 175.9(6) . . . . ?
N1 C3 C8 O2 -6.6(9) . . . . ?
C4 C3 C8 C7 0.6(10) . . . . ?
N1 C3 C8 C7 178.1(6) . . . . ?
C6 C5 C12 C13 -15.6(8) . . . . ?
C4 C5 C12 C13 169.0(7) . . . . ?
C6 C5 C12 C10 101.5(7) . . . . ?
C4 C5 C12 C10 -74.0(10) . . . . ?
C6 C5 C12 C11 -136.3(6) . . . . ?
C4 C5 C12 C11 48.2(9) . . . . ?
C5 C12 C13 C14 21.6(8) . . . . ?
C10 C12 C13 C14 -96.1(7) . . . . ?
C11 C12 C13 C14 142.9(7) . . . . ?
C5 C6 C14 C20 136.0(7) . . . . ?
C7 C6 C14 C20 -44.8(10) . . . . ?
C5 C6 C14 C13 10.5(7) . . . . ?
C7 C6 C14 C13 -170.3(7) . . . . ?
C5 C6 C14 C15 -111.3(6) . . . . ?
C7 C6 C14 C15 67.9(8) . . . . ?
C12 C13 C14 C6 -20.0(8) . . . . ?
C12 C13 C14 C20 -146.4(7) . . . . ?
C12 C13 C14 C15 100.0(7) . . . . ?
C6 C14 C15 C18 -141.7(5) . . . . ?
C20 C14 C15 C18 -18.9(6) . . . . ?
C13 C14 C15 C18 103.4(6) . . . . ?
C14 C15 C18 C16 -100.1(7) . . . . ?
C14 C15 C18 C19 19.0(6) . . . . ?
C14 C15 C18 C17 140.5(6) . . . . ?
C16 C18 C19 C20 109.1(6) . . . . ?
C17 C18 C19 C20 -132.4(7) . . . . ?
C15 C18 C19 C20 -11.5(6) . . . . ?
C16 C18 C19 C24 -68.6(8) . . . . ?
C17 C18 C19 C24 49.8(8) . . . . ?
C15 C18 C19 C24 170.7(6) . . . . ?
C24 C19 C20 C21 0.9(9) . . . . ?
C18 C19 C20 C21 -177.0(5) . . . . ?
C24 C19 C20 C14 177.5(5) . . . . ?
C18 C19 C20 C14 -0.4(7) . . . . ?
C6 C14 C20 C19 131.4(7) . . . . ?
C13 C14 C20 C19 -109.6(7) . . . . ?
C15 C14 C20 C19 12.1(7) . . . . ?
C6 C14 C20 C21 -52.1(9) . . . . ?
C13 C14 C20 C21 66.9(9) . . . . ?
C15 C14 C20 C21 -171.4(6) . . . . ?
C19 C20 C21 C22 -1.1(9) . . . . ?
C14 C20 C21 C22 -177.3(5) . . . . ?
C25 O3 C22 C23 166.3(9) . . . . ?
C25 O3 C22 C21 -14.0(11) . . . . ?
C20 C21 C22 O3 -179.3(6) . . . . ?
C20 C21 C22 C23 0.4(9) . . . . ?
O3 C22 C23 C24 -179.9(5) . . . . ?
C21 C22 C23 C24 0.4(9) . . . . ?
O3 C22 C23 N2 -0.5(8) . . . . ?
C21 C22 C23 N2 179.7(5) . . . . ?
C26 N2 C23 C24 -0.1(9) . . . . ?
C26 N2 C23 C22 -179.4(6) . . . . ?
C22 C23 C24 C19 -0.5(8) . . . . ?
N2 C23 C24 C19 -179.8(5) . . . . ?
C20 C19 C24 C23 -0.1(8) . . . . ?
C18 C19 C24 C23 177.5(5) . . . . ?
C23 N2 C26 O4 -2.1(9) . . . . ?
C23 N2 C26 C27 177.0(5) . . . . ?
O4 C26 C27 C32 9.0(7) . . . . ?
N2 C26 C27 C32 -170.0(5) . . . . ?
O4 C26 C27 C28 -172.8(5) . . . . ?
N2 C26 C27 C28 8.1(8) . . . . ?
C33 O5 C28 C29 4.8(9) . . . . ?
C33 O5 C28 C27 -175.7(6) . . . . ?
C32 C27 C28 O5 179.5(5) . . . . ?
C26 C27 C28 O5 1.4(8) . . . . ?
C32 C27 C28 C29 -1.0(8) . . . . ?
C26 C27 C28 C29 -179.1(5) . . . . ?
O5 C28 C29 C30 180.0(5) . . . . ?
C27 C28 C29 C30 0.5(8) . . . . ?
C28 C29 C30 C31 0.1(8) . . . . ?
C28 C29 C30 C38 177.2(5) . . . . ?
C29 C30 C31 C32 -0.1(7) . . . . ?
C38 C30 C31 C32 -177.6(4) . . . . ?
C29 C30 C31 C36 177.9(5) . . . . ?
C38 C30 C31 C36 0.5(6) . . . . ?
C30 C31 C32 C27 -0.4(7) . . . . ?
C36 C31 C32 C27 -178.1(5) . . . . ?
C28 C27 C32 C31 0.9(7) . . . . ?
C26 C27 C32 C31 179.3(4) . . . . ?
C30 C31 C36 C35 134.9(5) . . . . ?
C32 C31 C36 C35 -47.3(7) . . . . ?
C30 C31 C36 C37 13.8(6) . . . . ?
C32 C31 C36 C37 -168.4(5) . . . . ?
C30 C31 C36 C34 -104.6(5) . . . . ?
C32 C31 C36 C34 73.2(7) . . . . ?
C35 C36 C37 C38 -142.9(5) . . . . ?
C31 C36 C37 C38 -22.3(6) . . . . ?
C34 C36 C37 C38 94.3(6) . . . . ?
C31 C30 C38 C44 -133.4(5) . . . . ?
C29 C30 C38 C44 49.3(7) . . . . ?
C31 C30 C38 C39 110.6(5) . . . . ?
C29 C30 C38 C39 -66.7(7) . . . . ?
C31 C30 C38 C37 -14.0(5) . . . . ?
C29 C30 C38 C37 168.7(5) . . . . ?
C36 C37 C38 C44 145.3(5) . . . . ?
C36 C37 C38 C30 22.4(5) . . . . ?
C36 C37 C38 C39 -99.1(5) . . . . ?
C44 C38 C39 C42 23.3(6) . . . . ?
C30 C38 C39 C42 147.5(5) . . . . ?
C37 C38 C39 C42 -97.3(5) . . . . ?
C38 C39 C42 C41 -140.7(6) . . . . ?
C38 C39 C42 C43 -20.5(6) . . . . ?
C38 C39 C42 C40 97.9(6) . . . . ?
C41 C42 C43 C48 -53.9(8) . . . . ?
C40 C42 C43 C48 66.4(8) . . . . ?
C39 C42 C43 C48 -174.1(6) . . . . ?
C41 C42 C43 C44 129.9(6) . . . . ?
C40 C42 C43 C44 -109.8(6) . . . . ?
C39 C42 C43 C44 9.7(6) . . . . ?
C48 C43 C44 C45 6.2(8) . . . . ?
C42 C43 C44 C45 -177.2(5) . . . . ?
C48 C43 C44 C38 -171.6(5) . . . . ?
C42 C43 C44 C38 5.1(6) . . . . ?
C30 C38 C44 C45 43.3(8) . . . . ?
C39 C38 C44 C45 165.1(5) . . . . ?
C37 C38 C44 C45 -70.3(7) . . . . ?
C30 C38 C44 C43 -139.1(5) . . . . ?
C39 C38 C44 C43 -17.4(6) . . . . ?
C37 C38 C44 C43 107.2(5) . . . . ?
C43 C44 C45 C46 -2.9(9) . . . . ?
C38 C44 C45 C46 174.4(5) . . . . ?
C49 O6 C46 C45 -19.7(12) . . . . ?
C49 O6 C46 C47 159.5(9) . . . . ?
C44 C45 C46 O6 178.1(6) . . . . ?
C44 C45 C46 C47 -1.0(9) . . . . ?
O6 C46 C47 C48 -177.6(6) . . . . ?
C45 C46 C47 C48 1.6(9) . . . . ?
O6 C46 C47 C50 5.5(9) . . . . ?
C45 C46 C47 C50 -175.3(6) . . . . ?
C44 C43 C48 C47 -5.6(9) . . . . ?
C42 C43 C48 C47 178.4(6) . . . . ?
C46 C47 C48 C43 1.9(9) . . . . ?
C50 C47 C48 C43 179.0(5) . . . . ?
C51 N3 C50 O7 -1.4(11) . . . . ?
C51 N3 C50 C47 177.6(6) . . . . ?
C48 C47 C50 O7 3.7(9) . . . . ?
C46 C47 C50 O7 -179.4(6) . . . . ?
C48 C47 C50 N3 -175.3(6) . . . . ?
C46 C47 C50 N3 1.6(9) . . . . ?
C50 N3 C51 C56 -175.7(7) . . . . ?
C50 N3 C51 C52 3.2(11) . . . . ?
C56 C51 C52 C53 -3.4(12) . . . . ?
N3 C51 C52 C53 177.8(7) . . . . ?
C51 C52 C53 C54 0.6(14) . . . . ?
C51 C52 C53 C60 -179.6(12) . . . . ?
C52 C53 C54 C55 2.0(14) . . . . ?
C60 C53 C54 C55 -177.8(11) . . . . ?
C52 C53 C54 C62 -177.5(9) . . . . ?
C60 C53 C54 C62 2.7(14) . . . . ?
C53 C54 C55 C56 -1.9(13) . . . . ?
C62 C54 C55 C56 177.6(8) . . . . ?
C57 O8 C56 C51 -179.7(10) . . . . ?
C57 O8 C56 C55 -2.8(14) . . . . ?
C52 C51 C56 O8 -179.5(7) . . . . ?
N3 C51 C56 O8 -0.5(10) . . . . ?
C52 C51 C56 C55 3.5(11) . . . . ?
N3 C51 C56 C55 -177.5(7) . . . . ?
C54 C55 C56 O8 -177.6(8) . . . . ?
C54 C55 C56 C51 -0.9(12) . . . . ?
C54 C53 C60 C59 -133.0(13) . . . . ?
C52 C53 C60 C59 47(2) . . . . ?
C54 C53 C60 C58 106.8(12) . . . . ?
C52 C53 C60 C58 -73.0(19) . . . . ?
C54 C53 C60 C61 -19.0(15) . . . . ?
C52 C53 C60 C61 161.2(10) . . . . ?
C59 C60 C61 C62 147.8(12) . . . . ?
C58 C60 C61 C62 -93.2(15) . . . . ?
C53 C60 C61 C62 27.3(14) . . . . ?
C53 C54 C62 C68 132.4(8) . . . . ?
C55 C54 C62 C68 -47.1(13) . . . . ?
C53 C54 C62 C63 -111.4(9) . . . . ?
C55 C54 C62 C63 69.1(11) . . . . ?
C53 C54 C62 C61 14.5(11) . . . . ?
C55 C54 C62 C61 -165.0(9) . . . . ?
C60 C61 C62 C68 -148.1(10) . . . . ?
C60 C61 C62 C54 -25.6(12) . . . . ?
C60 C61 C62 C63 94.9(11) . . . . ?
C68 C62 C63 C66 -25.8(8) . . . . ?
C54 C62 C63 C66 -150.5(7) . . . . ?
C61 C62 C63 C66 95.2(9) . . . . ?
C62 C63 C66 C67 29.3(10) . . . . ?
C62 C63 C66 C65 -88.3(9) . . . . ?
C62 C63 C66 C64 150.6(7) . . . . ?
C65 C66 C67 C72 -78.4(10) . . . . ?
C63 C66 C67 C72 159.5(8) . . . . ?
C64 C66 C67 C72 45.5(12) . . . . ?
C65 C66 C67 C68 100.8(7) . . . . ?
C63 C66 C67 C68 -21.3(10) . . . . ?
C64 C66 C67 C68 -135.3(7) . . . . ?
C72 C67 C68 C69 1.7(12) . . . . ?
C66 C67 C68 C69 -177.5(7) . . . . ?
C72 C67 C68 C62 -176.2(7) . . . . ?
C66 C67 C68 C62 4.7(9) . . . . ?
C54 C62 C68 C67 135.5(8) . . . . ?
C63 C62 C68 C67 14.4(9) . . . . ?
C61 C62 C68 C67 -112.6(8) . . . . ?
C54 C62 C68 C69 -42.1(12) . . . . ?
C63 C62 C68 C69 -163.2(8) . . . . ?
C61 C62 C68 C69 69.8(10) . . . . ?
C67 C68 C69 C70 -1.7(11) . . . . ?
C62 C68 C69 C70 175.8(7) . . . . ?
C68 C69 C70 O9 178.0(7) . . . . ?
C68 C69 C70 C71 -0.2(13) . . . . ?
C73 O9 C70 C69 -4.1(13) . . . . ?
C73 O9 C70 C71 174.3(9) . . . . ?
C69 C70 C71 N4 177.3(8) . . . . ?
O9 C70 C71 N4 -1.1(12) . . . . ?
C69 C70 C71 C72 2.1(13) . . . . ?
O9 C70 C71 C72 -176.2(7) . . . . ?
C68 C67 C72 C71 0.2(12) . . . . ?
C66 C67 C72 C71 179.3(8) . . . . ?
N4 C71 C72 C67 -177.1(8) . . . . ?
C70 C71 C72 C67 -2.1(12) . . . . ?
C79 C74 C75 C76 -64(3) . . . . ?
C74 C75 C76 C77 56(4) . . . . ?
C75 C76 C77 C78 -49(5) . . . . ?
C76 C77 C78 C79 50(4) . . . . ?
C77 C78 C79 C74 -59(4) . . . . ?
C75 C74 C79 C78 66(3) . . . . ?
C85 C80 C81 C82 71(2) . . . . ?
C80 C81 C82 C83 -68(2) . . . . ?
C81 C82 C83 C84 59(2) . . . . ?
C82 C83 C84 C85 -51(3) . . . . ?
C83 C84 C85 C80 55(3) . . . . ?
C81 C80 C85 C84 -65(3) . . . . ?
C88 C86 C87 C88 56(3) 2_766 . . . ?
C86 C87 C88 C86 -56(3) . . . 2_766 ?
C89 C90 C91 O10 -9(3) . . . . ?
C89 C90 C91 O11 174(2) . . . . ?
O10 C91 O11 C92 3(3) . . . . ?
C90 C91 O11 C92 -179.8(17) . . . . ?
