#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:24:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178431 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/52/4025280.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_4025280
loop_
_publ_author_name
'Evan R. Trivedi'
'Sangwan Lee'
'Hong Zong'
'Carl M. Blumenfeld'
'Anthony G. M. Barrett'
'Brian M. Hoffman'
_publ_section_title
;
 Synthesis of Heteroatom Substituted Naphthoporphyrazine Derivatives with
 Near-Infrared Absorption and Emission
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1799
_journal_page_last               1802
_journal_paper_doi               10.1021/jo9026947
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C72 H90 N8 O12 S4'
_chemical_formula_weight         1387.76
_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                110.305(3)
_cell_angle_beta                 95.406(3)
_cell_angle_gamma                105.033(3)
_cell_formula_units_Z            2
_cell_length_a                   15.334(3)
_cell_length_b                   15.813(3)
_cell_length_c                   16.340(3)
_cell_measurement_reflns_used    7924
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.31
_cell_volume                     3513.7(12)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_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  0.1159
_diffrn_reflns_av_sigmaI/netI    0.1418
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31365
_diffrn_reflns_theta_full        28.85
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_correction_T_min  0.9303
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         16284
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1349P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2577
_reflns_number_gt                8108
_reflns_number_total             16284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9026947_si_002.cif
_cod_data_source_block           s62vm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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        3513.7(11)
_cod_database_code               4025280
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
S1 S 0.11724(6) 0.74890(7) 0.44814(6) 0.0300(2) Uani 1 1 d . . .
S2 S 0.84737(6) 0.92657(7) 0.44337(7) 0.0314(2) Uani 1 1 d . . .
S3 S 0.86588(7) 0.73915(7) 0.52233(7) 0.0347(3) Uani 1 1 d . . .
S4 S 0.13633(7) 0.56880(8) 0.53618(7) 0.0375(3) Uani 1 1 d . . .
O1 O 0.33757(18) 0.46314(18) 0.65740(17) 0.0318(6) Uani 1 1 d . . .
O2 O 0.71440(18) 0.55232(19) 0.65486(18) 0.0340(6) Uani 1 1 d . . .
O3 O 0.65137(17) 1.04749(19) 0.34200(18) 0.0342(6) Uani 1 1 d . . .
O4 O 0.27703(16) 0.96414(18) 0.34957(17) 0.0299(6) Uani 1 1 d . . .
O5 O 0.7729(4) 0.6200(3) 0.1368(2) 0.0866(14) Uani 1 1 d . . .
O6 O 0.6931(3) 0.7050(3) 0.1004(3) 0.0844(13) Uani 1 1 d . . .
O7 O 0.8826(4) 0.9791(3) 0.8604(3) 0.0905(14) Uani 1 1 d . . .
O8 O 1.0297(4) 1.0711(3) 0.9078(3) 0.1132(18) Uani 1 1 d . . .
O9 O 0.1048(4) 0.4693(3) 0.1447(3) 0.1131(19) Uani 1 1 d . . .
O10 O 0.1427(5) 0.5935(3) 0.1089(3) 0.135(2) Uani 1 1 d . . .
O11A O 0.1315(7) 0.8532(7) 0.8582(5) 0.0871(10) Uani 0.471(3) 1 d P . .
O12A O 0.2748(8) 0.8327(8) 0.8902(5) 0.0871(10) Uani 0.471(3) 1 d PD . .
O11B O 0.2838(7) 0.8083(7) 0.8598(5) 0.0871(10) Uani 0.529(3) 1 d P . .
O12B O 0.1806(6) 0.8687(6) 0.9178(4) 0.0871(10) Uani 0.529(3) 1 d PD . .
N1 N 0.3613(2) 0.7201(2) 0.49606(19) 0.0258(7) Uani 1 1 d . . .
N2 N 0.3471(2) 0.6008(2) 0.55907(19) 0.0259(7) Uani 1 1 d . . .
N3 N 0.50452(19) 0.6575(2) 0.54632(19) 0.0249(7) Uani 1 1 d . . .
N4 N 0.6656(2) 0.6750(2) 0.55498(19) 0.0251(7) Uani 1 1 d . . .
N5 N 0.6255(2) 0.7821(2) 0.49308(19) 0.0251(7) Uani 1 1 d . . .
N6 N 0.64026(19) 0.9015(2) 0.43025(19) 0.0235(6) Uani 1 1 d . . .
N7 N 0.48266(19) 0.8457(2) 0.44380(19) 0.0233(6) Uani 1 1 d . . .
N8 N 0.32081(19) 0.8266(2) 0.43307(18) 0.0242(7) Uani 1 1 d . . .
C1 C 0.3145(2) 0.6526(3) 0.5236(2) 0.0265(8) Uani 1 1 d . . .
C2 C 0.4357(2) 0.6056(2) 0.5724(2) 0.0239(8) Uani 1 1 d . . .
C3 C 0.4702(2) 0.5514(2) 0.6172(2) 0.0249(8) Uani 1 1 d . . .
C4 C 0.4290(3) 0.4880(3) 0.6524(2) 0.0278(8) Uani 1 1 d . . .
C5 C 0.4829(3) 0.4403(3) 0.6845(2) 0.0308(9) Uani 1 1 d . . .
C6 C 0.4434(3) 0.3715(3) 0.7184(3) 0.0400(10) Uani 1 1 d . . .
H6 H 0.3795 0.3559 0.7194 0.048 Uiso 1 1 calc R . .
C7 C 0.4955(3) 0.3276(3) 0.7493(3) 0.0446(11) Uani 1 1 d . . .
H7 H 0.4677 0.2814 0.7717 0.054 Uiso 1 1 calc R . .
C8 C 0.5904(3) 0.3495(3) 0.7488(3) 0.0457(11) Uani 1 1 d . . .
H8 H 0.6259 0.3177 0.7704 0.055 Uiso 1 1 calc R . .
C9 C 0.6318(3) 0.4162(3) 0.7173(3) 0.0394(10) Uani 1 1 d . . .
H9 H 0.6960 0.4310 0.7178 0.047 Uiso 1 1 calc R . .
C10 C 0.5795(3) 0.4636(3) 0.6840(2) 0.0300(8) Uani 1 1 d . . .
C11 C 0.6212(3) 0.5331(3) 0.6515(2) 0.0287(8) Uani 1 1 d . . .
C12 C 0.5658(2) 0.5739(3) 0.6159(2) 0.0263(8) Uani 1 1 d . . .
C13 C 0.5826(2) 0.6399(3) 0.5704(2) 0.0256(8) Uani 1 1 d . . .
C14 C 0.6833(2) 0.7377(3) 0.5185(2) 0.0242(8) Uani 1 1 d . . .
C15 C 0.7723(2) 0.7785(3) 0.5026(2) 0.0276(8) Uani 1 1 d . . .
C16 C 0.7658(2) 0.8462(3) 0.4701(2) 0.0260(8) Uani 1 1 d . . .
C17 C 0.6716(2) 0.8477(3) 0.4637(2) 0.0249(8) Uani 1 1 d . . .
C18 C 0.5518(2) 0.8995(3) 0.4199(2) 0.0243(8) Uani 1 1 d . . .
C19 C 0.5188(2) 0.9576(3) 0.3791(2) 0.0244(8) Uani 1 1 d . . .
C20 C 0.5607(2) 1.0235(3) 0.3467(2) 0.0262(8) Uani 1 1 d . . .
C21 C 0.5074(2) 1.0724(2) 0.3160(2) 0.0256(8) Uani 1 1 d . . .
C22 C 0.5464(3) 1.1401(3) 0.2814(3) 0.0333(9) Uani 1 1 d . . .
H22 H 0.6104 1.1555 0.2805 0.040 Uiso 1 1 calc R . .
C23 C 0.4946(3) 1.1839(3) 0.2493(3) 0.0387(10) Uani 1 1 d . . .
H23 H 0.5223 1.2288 0.2255 0.046 Uiso 1 1 calc R . .
C24 C 0.3992(3) 1.1627(3) 0.2511(3) 0.0354(9) Uani 1 1 d . . .
H24 H 0.3634 1.1938 0.2288 0.042 Uiso 1 1 calc R . .
C25 C 0.3590(3) 1.0985(3) 0.2843(2) 0.0313(9) Uani 1 1 d . . .
H25 H 0.2951 1.0850 0.2853 0.038 Uiso 1 1 calc R . .
C26 C 0.4114(2) 1.0503(2) 0.3181(2) 0.0260(8) Uani 1 1 d . . .
C27 C 0.3687(2) 0.9802(3) 0.3497(2) 0.0247(8) Uani 1 1 d . . .
C28 C 0.4226(2) 0.9357(2) 0.3809(2) 0.0230(7) Uani 1 1 d . . .
C29 C 0.4048(2) 0.8653(2) 0.4216(2) 0.0232(8) Uani 1 1 d . . .
C30 C 0.3029(2) 0.7610(3) 0.4668(2) 0.0258(8) Uani 1 1 d . . .
C31 C 0.2116(2) 0.7151(3) 0.4765(2) 0.0270(8) Uani 1 1 d . . .
C32 C 0.2190(2) 0.6493(3) 0.5106(2) 0.0296(9) Uani 1 1 d . . .
C33 C 0.7721(3) 0.6485(3) 0.7124(3) 0.0381(10) Uani 1 1 d . . .
H33 H 0.7587 0.6945 0.6876 0.046 Uiso 1 1 calc R . .
C34 C 0.7545(3) 0.6741(4) 0.8051(3) 0.0542(13) Uani 1 1 d . . .
H34A H 0.6893 0.6694 0.8037 0.081 Uiso 1 1 calc R . .
H34B H 0.7930 0.7393 0.8421 0.081 Uiso 1 1 calc R . .
H34C H 0.7696 0.6305 0.8302 0.081 Uiso 1 1 calc R . .
C35 C 0.8689(3) 0.6472(4) 0.7078(4) 0.0550(13) Uani 1 1 d . . .
H35A H 0.8844 0.6080 0.7385 0.082 Uiso 1 1 calc R . .
H35B H 0.9114 0.7121 0.7367 0.082 Uiso 1 1 calc R . .
H35C H 0.8740 0.6206 0.6453 0.082 Uiso 1 1 calc R . .
C36 C 0.3052(3) 0.5376(3) 0.7138(2) 0.0315(9) Uani 1 1 d . . .
H36 H 0.3086 0.5870 0.6880 0.038 Uiso 1 1 calc R . .
C37 C 0.3629(3) 0.5831(3) 0.8073(3) 0.0448(11) Uani 1 1 d . . .
H37A H 0.3557 0.5357 0.8342 0.067 Uiso 1 1 calc R . .
H37B H 0.3426 0.6355 0.8432 0.067 Uiso 1 1 calc R . .
H37C H 0.4279 0.6074 0.8052 0.067 Uiso 1 1 calc R . .
C38 C 0.2064(3) 0.4894(3) 0.7115(3) 0.0415(10) Uani 1 1 d . . .
H38A H 0.1723 0.4584 0.6496 0.062 Uiso 1 1 calc R . .
H38B H 0.1792 0.5366 0.7458 0.062 Uiso 1 1 calc R . .
H38C H 0.2033 0.4417 0.7375 0.062 Uiso 1 1 calc R . .
C39 C 0.2155(3) 0.8713(3) 0.2894(3) 0.0356(9) Uani 1 1 d . . .
H39 H 0.2270 0.8212 0.3090 0.043 Uiso 1 1 calc R . .
C40 C 0.1208(3) 0.8775(3) 0.2997(3) 0.0508(12) Uani 1 1 d . . .
H40A H 0.1167 0.8953 0.3626 0.076 Uiso 1 1 calc R . .
H40B H 0.0747 0.8157 0.2643 0.076 Uiso 1 1 calc R . .
H40C H 0.1091 0.9255 0.2789 0.076 Uiso 1 1 calc R . .
C41 C 0.2305(3) 0.8516(4) 0.1961(3) 0.0605(14) Uani 1 1 d . . .
H41A H 0.2186 0.9005 0.1769 0.091 Uiso 1 1 calc R . .
H41B H 0.1883 0.7892 0.1561 0.091 Uiso 1 1 calc R . .
H41C H 0.2943 0.8522 0.1943 0.091 Uiso 1 1 calc R . .
C42 C 0.6819(3) 0.9753(3) 0.2811(3) 0.0509(13) Uani 1 1 d . . .
H42 H 0.6817 0.9250 0.3050 0.061 Uiso 1 1 calc R . .
C43 C 0.7788(4) 1.0246(4) 0.2799(5) 0.079(2) Uani 1 1 d . . .
H43A H 0.7796 1.0760 0.2591 0.119 Uiso 1 1 calc R . .
H43B H 0.8039 0.9792 0.2396 0.119 Uiso 1 1 calc R . .
H43C H 0.8165 1.0512 0.3402 0.119 Uiso 1 1 calc R . .
C44 C 0.6200(5) 0.9311(4) 0.1906(4) 0.0804(19) Uani 1 1 d . . .
H44A H 0.5577 0.8991 0.1948 0.121 Uiso 1 1 calc R . .
H44B H 0.6439 0.8847 0.1498 0.121 Uiso 1 1 calc R . .
H44C H 0.6181 0.9805 0.1679 0.121 Uiso 1 1 calc R . .
C45 C 0.9478(3) 0.8478(3) 0.6036(3) 0.0401(10) Uani 1 1 d . . .
H45A H 1.0070 0.8364 0.6173 0.048 Uiso 1 1 calc R . .
H45B H 0.9595 0.8970 0.5779 0.048 Uiso 1 1 calc R . .
C46 C 0.9132(3) 0.8839(3) 0.6891(3) 0.0465(11) Uani 1 1 d . . .
H46A H 0.8646 0.9120 0.6791 0.056 Uiso 1 1 calc R . .
H46B H 0.8858 0.8301 0.7062 0.056 Uiso 1 1 calc R . .
C47 C 0.9902(3) 0.9569(4) 0.7630(3) 0.0543(13) Uani 1 1 d . . .
H47A H 1.0211 1.0072 0.7428 0.065 Uiso 1 1 calc R . .
H47B H 1.0361 0.9268 0.7755 0.065 Uiso 1 1 calc R . .
C48 C 0.9590(5) 1.0029(4) 0.8494(4) 0.0654(15) Uani 1 1 d . . .
C49 C 1.0111(7) 1.1216(6) 0.9945(5) 0.134(4) Uani 1 1 d . . .
H49A H 0.9545 1.0821 1.0042 0.161 Uiso 1 1 calc R . .
H49B H 1.0630 1.1341 1.0424 0.161 Uiso 1 1 calc R . .
C50 C 0.9998(6) 1.2061(6) 0.9974(5) 0.113(3) Uani 1 1 d . . .
H50A H 1.0062 1.2458 1.0610 0.135 Uiso 1 1 calc R . .
H50B H 0.9350 1.1912 0.9685 0.135 Uiso 1 1 calc R . .
C51 C 1.0558(6) 1.2657(5) 0.9601(6) 0.139(4) Uani 1 1 d . . .
H51A H 1.1172 1.2984 0.9988 0.209 Uiso 1 1 calc R . .
H51B H 1.0268 1.3128 0.9556 0.209 Uiso 1 1 calc R . .
H51C H 1.0615 1.2266 0.9007 0.209 Uiso 1 1 calc R . .
C52 C 0.9146(3) 0.8568(3) 0.3834(3) 0.0359(9) Uani 1 1 d . . .
H52A H 0.9592 0.8966 0.3610 0.043 Uiso 1 1 calc R . .
H52B H 0.9506 0.8402 0.4257 0.043 Uiso 1 1 calc R . .
C53 C 0.8594(3) 0.7658(3) 0.3052(3) 0.0397(10) Uani 1 1 d . . .
H53A H 0.8181 0.7235 0.3277 0.048 Uiso 1 1 calc R . .
H53B H 0.9024 0.7330 0.2774 0.048 Uiso 1 1 calc R . .
C54 C 0.8015(3) 0.7818(3) 0.2340(3) 0.0461(11) Uani 1 1 d . . .
H54A H 0.7540 0.8084 0.2599 0.055 Uiso 1 1 calc R . .
H54B H 0.8416 0.8289 0.2154 0.055 Uiso 1 1 calc R . .
C55 C 0.7549(4) 0.6918(4) 0.1534(3) 0.0555(13) Uani 1 1 d . . .
C56 C 0.6465(6) 0.6221(5) 0.0167(5) 0.125(3) Uani 1 1 d . . .
H56A H 0.6108 0.5681 0.0297 0.150 Uiso 1 1 calc R . .
H56B H 0.6923 0.6023 -0.0180 0.150 Uiso 1 1 calc R . .
C57 C 0.5833(7) 0.6529(11) -0.0347(5) 0.249(9) Uani 1 1 d . . .
H57A H 0.6156 0.7147 -0.0369 0.299 Uiso 1 1 calc R . .
H57B H 0.5581 0.6051 -0.0962 0.299 Uiso 1 1 calc R . .
C58 C 0.5093(7) 0.6606(7) 0.0175(5) 0.176(5) Uani 1 1 d . . .
H58A H 0.5057 0.6191 0.0506 0.264 Uiso 1 1 calc R . .
H58B H 0.4501 0.6414 -0.0232 0.264 Uiso 1 1 calc R . .
H58C H 0.5233 0.7265 0.0594 0.264 Uiso 1 1 calc R . .
C59 C 0.0779(4) 0.6436(3) 0.6047(3) 0.0603(15) Uani 1 1 d . . .
H59 H 0.0294 0.6029 0.6237 0.072 Uiso 1 1 calc R . .
C62 C 0.1952(5) 0.8095(4) 0.8433(4) 0.081(2) Uani 1 1 d D . .
C66 C 0.0315(3) 0.6356(3) 0.3822(3) 0.0374(10) Uani 1 1 d . . .
H66A H 0.0144 0.6015 0.4218 0.045 Uiso 1 1 calc R . .
H66B H -0.0244 0.6475 0.3595 0.045 Uiso 1 1 calc R . .
C67 C 0.0597(3) 0.5713(3) 0.3039(3) 0.0483(12) Uani 1 1 d . . .
H67A H 0.1144 0.5572 0.3260 0.058 Uiso 1 1 calc R . .
H67B H 0.0090 0.5106 0.2745 0.058 Uiso 1 1 calc R . .
C68 C 0.0819(4) 0.6138(4) 0.2370(3) 0.0661(15) Uani 1 1 d . . .
H68A H 0.1325 0.6746 0.2663 0.079 Uiso 1 1 calc R . .
H68B H 0.0271 0.6275 0.2144 0.079 Uiso 1 1 calc R . .
C69 C 0.1103(5) 0.5487(4) 0.1595(4) 0.0722(17) Uani 1 1 d . . .
C70 C 0.1708(9) 0.5384(6) 0.0320(6) 0.195(6) Uani 1 1 d . . .
H70A H 0.1160 0.4938 -0.0144 0.234 Uiso 1 1 calc R . .
H70B H 0.2071 0.5012 0.0483 0.234 Uiso 1 1 calc R . .
C71 C 0.2286(11) 0.6059(9) -0.0028(7) 0.199(7) Uani 1 1 d . . .
H71A H 0.2668 0.6667 0.0451 0.239 Uiso 1 1 calc R . .
H71B H 0.2675 0.5772 -0.0420 0.239 Uiso 1 1 calc R . .
C72 C 0.1532(10) 0.6141(11) -0.0494(7) 0.213(7) Uani 1 1 d . . .
H72A H 0.1130 0.5507 -0.0895 0.320 Uiso 1 1 calc R . .
H72B H 0.1743 0.6519 -0.0844 0.320 Uiso 1 1 calc R . .
H72C H 0.1190 0.6454 -0.0073 0.320 Uiso 1 1 calc R . .
C60A C 0.1136(11) 0.7314(10) 0.6736(8) 0.0871(10) Uani 0.471(3) 1 d P . .
C61A C 0.1721(11) 0.7267(12) 0.7497(10) 0.0871(10) Uani 0.471(3) 1 d P . .
C63A C 0.2881(11) 0.9096(10) 0.9770(7) 0.0871(10) Uani 0.471(3) 1 d PD . .
C64A C 0.4327(10) 0.9452(10) 0.9961(8) 0.0871(10) Uani 0.471(3) 1 d P . .
H64A H 0.4057 0.9367 0.9359 0.131 Uiso 0.471(3) 1 calc PR . .
H64B H 0.4766 0.9094 0.9927 0.131 Uiso 0.471(3) 1 calc PR . .
H64C H 0.4648 1.0127 1.0312 0.131 Uiso 0.471(3) 1 calc PR . .
C65A C 0.3756(11) 0.9182(10) 1.0295(8) 0.0871(10) Uani 0.471(3) 1 d P . .
C60B C 0.1726(10) 0.7071(10) 0.6952(8) 0.0871(10) Uani 0.529(3) 1 d P . .
C61B C 0.1333(10) 0.7463(10) 0.7709(8) 0.0871(10) Uani 0.529(3) 1 d P . .
C63B C 0.2460(8) 0.9224(9) 1.0039(6) 0.0871(10) Uani 0.529(3) 1 d PD . .
C64B C 0.3068(9) 1.0149(9) 1.0039(7) 0.0871(10) Uani 0.529(3) 1 d P . .
C65B C 0.2541(9) 1.0788(9) 0.9969(7) 0.0871(10) Uani 0.529(3) 1 d P . .
H65A H 0.1977 1.0423 0.9511 0.131 Uiso 0.529(3) 1 calc PR . .
H65B H 0.2917 1.1284 0.9806 0.131 Uiso 0.529(3) 1 calc PR . .
H65C H 0.2379 1.1080 1.0544 0.131 Uiso 0.529(3) 1 calc PR . .
H1 H 0.571(3) 0.766(3) 0.495(3) 0.038(12) Uiso 1 1 d . . .
H2 H 0.430(4) 0.734(4) 0.502(3) 0.073(16) 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'
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'
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
C31 S1 C66 102.13(18) . . ?
C16 S2 C52 103.91(18) . . ?
C15 S3 C45 100.93(18) . . ?
C32 S4 C59 102.5(2) . . ?
C4 O1 C36 116.9(3) . . ?
C11 O2 C33 116.2(3) . . ?
C20 O3 C42 117.1(3) . . ?
C27 O4 C39 116.5(3) . . ?
C55 O6 C56 115.0(5) . . ?
C48 O8 C49 116.0(7) . . ?
C69 O10 C70 115.8(5) . . ?
O12B O11A C62 66.1(7) . . ?
O12B O11A C61B 109.8(10) . . ?
C62 O11A C61B 47.5(6) . . ?
O11B O12A C62 87.5(16) . . ?
O11B O12A C63A 159(2) . . ?
C62 O12A C63A 111.9(10) . . ?
O11B O12A O12B 137.5(19) . . ?
C62 O12A O12B 50.0(5) . . ?
C63A O12A O12B 62.3(8) . . ?
O12A O11B C62 68.0(16) . . ?
O11A O12B C62 65.8(6) . . ?
O11A O12B C63B 160.4(11) . . ?
C62 O12B C63B 127.2(9) . . ?
O11A O12B C63A 151.5(10) . . ?
C62 O12B C63A 97.6(7) . . ?
C63B O12B C63A 30.3(6) . . ?
O11A O12B O12A 110.6(7) . . ?
C62 O12B O12A 46.8(4) . . ?
C63B O12B O12A 80.5(7) . . ?
C63A O12B O12A 51.2(5) . . ?
C1 N1 C30 110.8(3) . . ?
C1 N2 C2 124.0(3) . . ?
C13 N3 C2 107.2(3) . . ?
C14 N4 C13 123.4(3) . . ?
C17 N5 C14 110.8(3) . . ?
C17 N6 C18 123.6(3) . . ?
C18 N7 C29 107.1(3) . . ?
C30 N8 C29 123.0(3) . . ?
N2 C1 N1 128.6(3) . . ?
N2 C1 C32 124.4(3) . . ?
N1 C1 C32 106.9(3) . . ?
N2 C2 N3 126.4(3) . . ?
N2 C2 C3 122.3(3) . . ?
N3 C2 C3 111.3(3) . . ?
C4 C3 C12 121.5(3) . . ?
C4 C3 C2 133.5(3) . . ?
C12 C3 C2 104.9(3) . . ?
C3 C4 O1 125.3(3) . . ?
C3 C4 C5 118.9(3) . . ?
O1 C4 C5 115.8(3) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 C10 119.0(4) . . ?
C4 C5 C10 119.6(3) . . ?
C7 C6 C5 120.8(4) . . ?
C6 C7 C8 120.9(4) . . ?
C9 C8 C7 120.4(4) . . ?
C8 C9 C10 120.5(4) . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 C5 120.2(3) . . ?
C9 C10 C5 118.5(4) . . ?
O2 C11 C12 124.9(3) . . ?
O2 C11 C10 116.4(3) . . ?
C12 C11 C10 118.7(3) . . ?
C11 C12 C3 121.0(3) . . ?
C11 C12 C13 133.7(3) . . ?
C3 C12 C13 105.3(3) . . ?
N4 C13 N3 126.3(3) . . ?
N4 C13 C12 122.3(3) . . ?
N3 C13 C12 111.3(3) . . ?
N4 C14 N5 128.7(3) . . ?
N4 C14 C15 124.8(3) . . ?
N5 C14 C15 106.4(3) . . ?
C16 C15 C14 108.0(3) . . ?
C16 C15 S3 130.4(3) . . ?
C14 C15 S3 121.5(3) . . ?
C15 C16 C17 107.6(3) . . ?
C15 C16 S2 132.3(3) . . ?
C17 C16 S2 120.0(3) . . ?
N6 C17 N5 129.3(3) . . ?
N6 C17 C16 123.4(3) . . ?
N5 C17 C16 107.1(3) . . ?
N6 C18 N7 126.4(3) . . ?
N6 C18 C19 122.0(3) . . ?
N7 C18 C19 111.6(3) . . ?
C20 C19 C28 121.2(3) . . ?
C20 C19 C18 134.0(3) . . ?
C28 C19 C18 104.8(3) . . ?
O3 C20 C19 124.7(3) . . ?
O3 C20 C21 116.2(3) . . ?
C19 C20 C21 119.1(3) . . ?
C22 C21 C20 121.6(3) . . ?
C22 C21 C26 118.9(3) . . ?
C20 C21 C26 119.4(3) . . ?
C23 C22 C21 121.4(4) . . ?
C22 C23 C24 120.2(4) . . ?
C25 C24 C23 120.4(4) . . ?
C24 C25 C26 120.9(4) . . ?
C27 C26 C21 120.7(3) . . ?
C27 C26 C25 121.1(3) . . ?
C21 C26 C25 118.2(3) . . ?
O4 C27 C28 124.8(3) . . ?
O4 C27 C26 116.6(3) . . ?
C28 C27 C26 118.5(3) . . ?
C27 C28 C19 121.1(3) . . ?
C27 C28 C29 133.9(3) . . ?
C19 C28 C29 105.0(3) . . ?
N8 C29 N7 126.3(3) . . ?
N8 C29 C28 122.2(3) . . ?
N7 C29 C28 111.5(3) . . ?
N8 C30 N1 129.4(3) . . ?
N8 C30 C31 124.0(3) . . ?
N1 C30 C31 106.6(3) . . ?
C32 C31 C30 107.6(3) . . ?
C32 C31 S1 131.5(3) . . ?
C30 C31 S1 120.9(3) . . ?
C31 C32 C1 108.1(3) . . ?
C31 C32 S4 131.4(3) . . ?
C1 C32 S4 120.5(3) . . ?
O2 C33 C34 110.9(4) . . ?
O2 C33 C35 104.6(3) . . ?
C34 C33 C35 112.9(4) . . ?
O1 C36 C38 105.2(3) . . ?
O1 C36 C37 110.7(3) . . ?
C38 C36 C37 112.1(3) . . ?
O4 C39 C41 110.2(3) . . ?
O4 C39 C40 104.1(3) . . ?
C41 C39 C40 113.2(4) . . ?
O3 C42 C43 105.3(4) . . ?
O3 C42 C44 111.0(4) . . ?
C43 C42 C44 112.7(5) . . ?
C46 C45 S3 111.9(3) . . ?
C47 C46 C45 110.9(4) . . ?
C46 C47 C48 113.9(4) . . ?
O7 C48 O8 126.5(6) . . ?
O7 C48 C47 124.1(5) . . ?
O8 C48 C47 109.5(6) . . ?
C50 C49 O8 109.5(6) . . ?
C49 C50 C51 123.0(8) . . ?
C53 C52 S2 115.3(3) . . ?
C52 C53 C54 113.6(3) . . ?
C55 C54 C53 112.4(4) . . ?
O5 C55 O6 124.0(5) . . ?
O5 C55 C54 125.4(5) . . ?
O6 C55 C54 110.5(4) . . ?
O6 C56 C57 106.6(7) . . ?
C58 C57 C56 102.9(10) . . ?
C60A C59 C60B 40.3(7) . . ?
C60A C59 S4 130.0(8) . . ?
C60B C59 S4 95.5(5) . . ?
O12A C62 O11A 128.6(8) . . ?
O12A C62 O12B 83.2(7) . . ?
O11A C62 O12B 48.1(5) . . ?
O12A C62 C61B 146.2(9) . . ?
O11A C62 C61B 85.2(9) . . ?
O12B C62 C61B 128.2(9) . . ?
O12A C62 O11B 24.5(5) . . ?
O11A C62 O11B 151.3(8) . . ?
O12B C62 O11B 107.7(8) . . ?
C61B C62 O11B 122.6(8) . . ?
O12A C62 C61A 116.7(9) . . ?
O11A C62 C61A 114.2(9) . . ?
O12B C62 C61A 158.4(9) . . ?
C61B C62 C61A 30.5(8) . . ?
O11B C62 C61A 92.5(7) . . ?
C67 C66 S1 115.9(3) . . ?
C68 C67 C66 112.8(4) . . ?
C67 C68 C69 112.1(4) . . ?
O9 C69 O10 123.4(6) . . ?
O9 C69 C68 126.1(6) . . ?
O10 C69 C68 110.5(5) . . ?
O10 C70 C71 108.1(7) . . ?
C72 C71 C70 94.0(14) . . ?
C60B C60A C59 88.3(12) . . ?
C60B C60A C61A 33.6(9) . . ?
C59 C60A C61A 111.2(13) . . ?
C60B C60A C61B 64.0(10) . . ?
C59 C60A C61B 124.1(13) . . ?
C61A C60A C61B 30.6(7) . . ?
C61B C61A C60B 125(3) . . ?
C61B C61A C60A 75.8(18) . . ?
C60B C61A C60A 49.2(15) . . ?
C61B C61A C62 58.4(15) . . ?
C60B C61A C62 151(2) . . ?
C60A C61A C62 118.8(13) . . ?
C63B C63A O12A 125.8(17) . . ?
C63B C63A C65A 118.7(15) . . ?
O12A C63A C65A 106.2(11) . . ?
C63B C63A C64B 74.5(15) . . ?
O12A C63A C64B 131.9(13) . . ?
C65A C63A C64B 95.1(11) . . ?
C63B C63A O12B 61.8(12) . . ?
O12A C63A O12B 66.5(7) . . ?
C65A C63A O12B 163.5(13) . . ?
C64B C63A O12B 100.6(11) . . ?
C64A C65A C63A 106.7(15) . . ?
C64A C65A C63B 123.5(14) . . ?
C63A C65A C63B 21.5(6) . . ?
C61A C60B C60A 97(2) . . ?
C61A C60B C61B 27.0(15) . . ?
C60A C60B C61B 70.6(11) . . ?
C61A C60B C59 128.2(19) . . ?
C60A C60B C59 51.4(9) . . ?
C61B C60B C59 105.2(10) . . ?
C61A C61B C62 91.1(19) . . ?
C61A C61B C60B 28.5(14) . . ?
C62 C61B C60B 114.2(12) . . ?
C61A C61B C60A 73.6(16) . . ?
C62 C61B C60A 135.7(13) . . ?
C60B C61B C60A 45.4(7) . . ?
C61A C61B O11A 136(2) . . ?
C62 C61B O11A 47.3(6) . . ?
C60B C61B O11A 145.8(12) . . ?
C60A C61B O11A 121.9(12) . . ?
C63A C63B O12B 87.8(13) . . ?
C63A C63B C64B 73.1(15) . . ?
O12B C63B C64B 109.8(10) . . ?
C63A C63B C65A 39.8(12) . . ?
O12B C63B C65A 125.2(9) . . ?
C64B C63B C65A 75.4(9) . . ?
C65B C64B C63A 137.0(12) . . ?
C65B C64B C63B 112.4(11) . . ?
C63A C64B C63B 32.4(7) . . ?
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
S1 C31 1.744(4) . ?
S1 C66 1.808(4) . ?
S2 C16 1.742(4) . ?
S2 C52 1.809(4) . ?
S3 C15 1.751(4) . ?
S3 C45 1.810(4) . ?
S4 C32 1.742(4) . ?
S4 C59 1.809(5) . ?
O1 C4 1.373(4) . ?
O1 C36 1.456(5) . ?
O2 C11 1.374(4) . ?
O2 C33 1.461(5) . ?
O3 C20 1.360(4) . ?
O3 C42 1.446(5) . ?
O4 C27 1.362(4) . ?
O4 C39 1.455(4) . ?
O5 C55 1.183(6) . ?
O6 C55 1.328(6) . ?
O6 C56 1.478(7) . ?
O7 C48 1.185(7) . ?
O8 C48 1.317(7) . ?
O8 C49 1.462(8) . ?
O9 C69 1.171(6) . ?
O10 C69 1.317(7) . ?
O10 C70 1.435(7) . ?
O11A O12B 1.085(10) . ?
O11A C62 1.330(11) . ?
O11A C61B 1.803(16) . ?
O12A O11B 0.566(12) . ?
O12A C62 1.268(8) . ?
O12A C63A 1.468(9) . ?
O12A O12B 1.728(13) . ?
O11B C62 1.366(13) . ?
O12B C62 1.333(7) . ?
O12B C63B 1.472(8) . ?
O12B C63A 1.669(17) . ?
N1 C1 1.362(5) . ?
N1 C30 1.371(5) . ?
N2 C1 1.320(5) . ?
N2 C2 1.334(4) . ?
N3 C13 1.352(4) . ?
N3 C2 1.359(4) . ?
N4 C14 1.308(4) . ?
N4 C13 1.334(4) . ?
N5 C17 1.356(5) . ?
N5 C14 1.381(4) . ?
N6 C17 1.317(4) . ?
N6 C18 1.341(4) . ?
N7 C18 1.357(4) . ?
N7 C29 1.357(4) . ?
N8 C30 1.316(4) . ?
N8 C29 1.336(4) . ?
C1 C32 1.444(5) . ?
C2 C3 1.467(5) . ?
C3 C4 1.369(5) . ?
C3 C12 1.419(5) . ?
C4 C5 1.431(5) . ?
C5 C6 1.412(5) . ?
C5 C10 1.431(5) . ?
C6 C7 1.354(6) . ?
C7 C8 1.407(6) . ?
C8 C9 1.368(6) . ?
C9 C10 1.419(5) . ?
C10 C11 1.416(5) . ?
C11 C12 1.388(5) . ?
C12 C13 1.464(5) . ?
C14 C15 1.441(5) . ?
C15 C16 1.370(5) . ?
C16 C17 1.446(5) . ?
C18 C19 1.466(5) . ?
C19 C20 1.370(5) . ?
C19 C28 1.431(5) . ?
C20 C21 1.427(5) . ?
C21 C22 1.406(5) . ?
C21 C26 1.429(5) . ?
C22 C23 1.359(6) . ?
C23 C24 1.418(6) . ?
C24 C25 1.351(5) . ?
C25 C26 1.433(5) . ?
C26 C27 1.418(5) . ?
C27 C28 1.381(5) . ?
C28 C29 1.466(5) . ?
C30 C31 1.452(5) . ?
C31 C32 1.362(5) . ?
C33 C34 1.496(6) . ?
C33 C35 1.498(6) . ?
C36 C38 1.499(5) . ?
C36 C37 1.513(5) . ?
C39 C41 1.499(6) . ?
C39 C40 1.502(5) . ?
C42 C43 1.494(7) . ?
C42 C44 1.500(8) . ?
C45 C46 1.517(6) . ?
C46 C47 1.497(6) . ?
C47 C48 1.532(8) . ?
C49 C50 1.376(10) . ?
C50 C51 1.440(10) . ?
C52 C53 1.519(6) . ?
C53 C54 1.527(6) . ?
C54 C55 1.505(6) . ?
C56 C57 1.501(14) . ?
C57 C58 1.487(12) . ?
C59 C60A 1.378(13) . ?
C59 C60B 1.764(14) . ?
C62 C61B 1.333(14) . ?
C62 C61A 1.565(16) . ?
C66 C67 1.513(6) . ?
C67 C68 1.490(7) . ?
C68 C69 1.512(7) . ?
C70 C71 1.507(14) . ?
C71 C72 1.383(15) . ?
C60A C60B 1.142(17) . ?
C60A C61A 1.50(2) . ?
C60A C61B 1.512(17) . ?
C61A C61B 0.794(18) . ?
C61A C60B 0.835(15) . ?
C63A C63B 0.843(16) . ?
C63A C65A 1.47(2) . ?
C63A C64B 1.505(18) . ?
C64A C65A 1.141(17) . ?
C65A C63B 2.016(19) . ?
C60B C61B 1.442(17) . ?
C63B C64B 1.516(18) . ?
C64B C65B 1.474(16) . ?
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
C63A O12A O11B C62 -159(7) . . . . ?
O12B O12A O11B C62 0(2) . . . . ?
C61B O11A O12B C62 19.0(8) . . . . ?
C62 O11A O12B C63B 136(3) . . . . ?
C61B O11A O12B C63B 155(3) . . . . ?
C62 O11A O12B C63A 59(2) . . . . ?
C61B O11A O12B C63A 78(2) . . . . ?
C62 O11A O12B O12A 14.0(8) . . . . ?
C61B O11A O12B O12A 33.0(12) . . . . ?
O11B O12A O12B O11A -17(4) . . . . ?
C62 O12A O12B O11A -17.7(10) . . . . ?
C63A O12A O12B O11A 154.5(12) . . . . ?
O11B O12A O12B C62 0(3) . . . . ?
C63A O12A O12B C62 172.2(12) . . . . ?
O11B O12A O12B C63B 180(4) . . . . ?
C62 O12A O12B C63B 179.2(10) . . . . ?
C63A O12A O12B C63B -8.7(11) . . . . ?
O11B O12A O12B C63A -172(4) . . . . ?
C62 O12A O12B C63A -172.2(12) . . . . ?
C2 N2 C1 N1 -1.5(6) . . . . ?
C2 N2 C1 C32 -178.7(3) . . . . ?
C30 N1 C1 N2 -177.1(4) . . . . ?
C30 N1 C1 C32 0.4(4) . . . . ?
C1 N2 C2 N3 -5.4(6) . . . . ?
C1 N2 C2 C3 176.0(3) . . . . ?
C13 N3 C2 N2 -178.0(3) . . . . ?
C13 N3 C2 C3 0.7(4) . . . . ?
N2 C2 C3 C4 1.1(6) . . . . ?
N3 C2 C3 C4 -177.7(4) . . . . ?
N2 C2 C3 C12 178.5(3) . . . . ?
N3 C2 C3 C12 -0.4(4) . . . . ?
C12 C3 C4 O1 179.1(3) . . . . ?
C2 C3 C4 O1 -3.9(6) . . . . ?
C12 C3 C4 C5 -3.0(5) . . . . ?
C2 C3 C4 C5 174.0(4) . . . . ?
C36 O1 C4 C3 -64.4(5) . . . . ?
C36 O1 C4 C5 117.6(3) . . . . ?
C3 C4 C5 C6 -177.6(3) . . . . ?
O1 C4 C5 C6 0.5(5) . . . . ?
C3 C4 C5 C10 3.5(5) . . . . ?
O1 C4 C5 C10 -178.4(3) . . . . ?
C4 C5 C6 C7 -179.4(4) . . . . ?
C10 C5 C6 C7 -0.5(6) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
C6 C7 C8 C9 0.4(7) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C9 C10 C11 179.7(4) . . . . ?
C8 C9 C10 C5 0.4(6) . . . . ?
C6 C5 C10 C11 -179.2(3) . . . . ?
C4 C5 C10 C11 -0.3(5) . . . . ?
C6 C5 C10 C9 0.2(5) . . . . ?
C4 C5 C10 C9 179.1(3) . . . . ?
C33 O2 C11 C12 66.2(5) . . . . ?
C33 O2 C11 C10 -116.4(4) . . . . ?
C9 C10 C11 O2 -0.5(5) . . . . ?
C5 C10 C11 O2 178.9(3) . . . . ?
C9 C10 C11 C12 177.1(3) . . . . ?
C5 C10 C11 C12 -3.5(5) . . . . ?
O2 C11 C12 C3 -178.5(3) . . . . ?
C10 C11 C12 C3 4.1(5) . . . . ?
O2 C11 C12 C13 3.6(6) . . . . ?
C10 C11 C12 C13 -173.8(4) . . . . ?
C4 C3 C12 C11 -0.8(5) . . . . ?
C2 C3 C12 C11 -178.6(3) . . . . ?
C4 C3 C12 C13 177.6(3) . . . . ?
C2 C3 C12 C13 -0.1(4) . . . . ?
C14 N4 C13 N3 4.7(6) . . . . ?
C14 N4 C13 C12 -176.4(3) . . . . ?
C2 N3 C13 N4 178.2(3) . . . . ?
C2 N3 C13 C12 -0.8(4) . . . . ?
C11 C12 C13 N4 -0.3(6) . . . . ?
C3 C12 C13 N4 -178.5(3) . . . . ?
C11 C12 C13 N3 178.8(4) . . . . ?
C3 C12 C13 N3 0.6(4) . . . . ?
C13 N4 C14 N5 3.0(6) . . . . ?
C13 N4 C14 C15 178.7(3) . . . . ?
C17 N5 C14 N4 175.6(3) . . . . ?
C17 N5 C14 C15 -0.7(4) . . . . ?
N4 C14 C15 C16 -175.4(3) . . . . ?
N5 C14 C15 C16 1.1(4) . . . . ?
N4 C14 C15 S3 5.8(5) . . . . ?
N5 C14 C15 S3 -177.7(3) . . . . ?
C45 S3 C15 C16 60.6(4) . . . . ?
C45 S3 C15 C14 -120.9(3) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
S3 C15 C16 C17 177.7(3) . . . . ?
C14 C15 C16 S2 175.7(3) . . . . ?
S3 C15 C16 S2 -5.7(6) . . . . ?
C52 S2 C16 C15 44.1(4) . . . . ?
C52 S2 C16 C17 -139.6(3) . . . . ?
C18 N6 C17 N5 0.3(6) . . . . ?
C18 N6 C17 C16 176.4(3) . . . . ?
C14 N5 C17 N6 176.7(3) . . . . ?
C14 N5 C17 C16 0.1(4) . . . . ?
C15 C16 C17 N6 -176.2(3) . . . . ?
S2 C16 C17 N6 6.6(5) . . . . ?
C15 C16 C17 N5 0.6(4) . . . . ?
S2 C16 C17 N5 -176.6(2) . . . . ?
C17 N6 C18 N7 2.1(5) . . . . ?
C17 N6 C18 C19 -177.5(3) . . . . ?
C29 N7 C18 N6 180.0(3) . . . . ?
C29 N7 C18 C19 -0.4(4) . . . . ?
N6 C18 C19 C20 -2.2(6) . . . . ?
N7 C18 C19 C20 178.2(4) . . . . ?
N6 C18 C19 C28 -179.7(3) . . . . ?
N7 C18 C19 C28 0.6(4) . . . . ?
C42 O3 C20 C19 66.5(5) . . . . ?
C42 O3 C20 C21 -114.1(4) . . . . ?
C28 C19 C20 O3 -179.3(3) . . . . ?
C18 C19 C20 O3 3.5(6) . . . . ?
C28 C19 C20 C21 1.3(5) . . . . ?
C18 C19 C20 C21 -175.9(4) . . . . ?
O3 C20 C21 C22 1.1(5) . . . . ?
C19 C20 C21 C22 -179.4(3) . . . . ?
O3 C20 C21 C26 179.4(3) . . . . ?
C19 C20 C21 C26 -1.2(5) . . . . ?
C20 C21 C22 C23 177.6(4) . . . . ?
C26 C21 C22 C23 -0.7(6) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C22 C21 C26 C27 177.9(3) . . . . ?
C20 C21 C26 C27 -0.5(5) . . . . ?
C22 C21 C26 C25 0.2(5) . . . . ?
C20 C21 C26 C25 -178.1(3) . . . . ?
C24 C25 C26 C27 -177.4(4) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
C39 O4 C27 C28 -68.3(4) . . . . ?
C39 O4 C27 C26 114.1(4) . . . . ?
C21 C26 C27 O4 179.7(3) . . . . ?
C25 C26 C27 O4 -2.7(5) . . . . ?
C21 C26 C27 C28 2.0(5) . . . . ?
C25 C26 C27 C28 179.6(3) . . . . ?
O4 C27 C28 C19 -179.4(3) . . . . ?
C26 C27 C28 C19 -1.9(5) . . . . ?
O4 C27 C28 C29 -1.1(6) . . . . ?
C26 C27 C28 C29 176.5(4) . . . . ?
C20 C19 C28 C27 0.2(5) . . . . ?
C18 C19 C28 C27 178.1(3) . . . . ?
C20 C19 C28 C29 -178.5(3) . . . . ?
C18 C19 C28 C29 -0.6(4) . . . . ?
C30 N8 C29 N7 -1.5(5) . . . . ?
C30 N8 C29 C28 177.7(3) . . . . ?
C18 N7 C29 N8 179.2(3) . . . . ?
C18 N7 C29 C28 -0.1(4) . . . . ?
C27 C28 C29 N8 2.6(6) . . . . ?
C19 C28 C29 N8 -178.8(3) . . . . ?
C27 C28 C29 N7 -178.1(4) . . . . ?
C19 C28 C29 N7 0.5(4) . . . . ?
C29 N8 C30 N1 0.1(6) . . . . ?
C29 N8 C30 C31 -177.4(3) . . . . ?
C1 N1 C30 N8 -178.0(4) . . . . ?
C1 N1 C30 C31 -0.2(4) . . . . ?
N8 C30 C31 C32 177.8(3) . . . . ?
N1 C30 C31 C32 -0.1(4) . . . . ?
N8 C30 C31 S1 -3.2(5) . . . . ?
N1 C30 C31 S1 178.8(2) . . . . ?
C66 S1 C31 C32 -48.6(4) . . . . ?
C66 S1 C31 C30 132.7(3) . . . . ?
C30 C31 C32 C1 0.4(4) . . . . ?
S1 C31 C32 C1 -178.4(3) . . . . ?
C30 C31 C32 S4 -178.6(3) . . . . ?
S1 C31 C32 S4 2.6(6) . . . . ?
N2 C1 C32 C31 177.2(3) . . . . ?
N1 C1 C32 C31 -0.5(4) . . . . ?
N2 C1 C32 S4 -3.7(5) . . . . ?
N1 C1 C32 S4 178.6(3) . . . . ?
C59 S4 C32 C31 -51.4(4) . . . . ?
C59 S4 C32 C1 129.8(3) . . . . ?
C11 O2 C33 C34 54.4(4) . . . . ?
C11 O2 C33 C35 176.4(3) . . . . ?
C4 O1 C36 C38 -176.3(3) . . . . ?
C4 O1 C36 C37 -55.0(4) . . . . ?
C27 O4 C39 C41 -54.6(4) . . . . ?
C27 O4 C39 C40 -176.3(3) . . . . ?
C20 O3 C42 C43 172.0(4) . . . . ?
C20 O3 C42 C44 49.7(5) . . . . ?
C15 S3 C45 C46 63.3(3) . . . . ?
S3 C45 C46 C47 164.7(3) . . . . ?
C45 C46 C47 C48 175.0(4) . . . . ?
C49 O8 C48 O7 0.1(10) . . . . ?
C49 O8 C48 C47 -179.5(5) . . . . ?
C46 C47 C48 O7 5.4(8) . . . . ?
C46 C47 C48 O8 -175.0(5) . . . . ?
C48 O8 C49 C50 -99.6(9) . . . . ?
O8 C49 C50 C51 -40.1(12) . . . . ?
C16 S2 C52 C53 53.1(3) . . . . ?
S2 C52 C53 C54 58.9(4) . . . . ?
C52 C53 C54 C55 174.4(4) . . . . ?
C56 O6 C55 O5 0.0(9) . . . . ?
C56 O6 C55 C54 177.0(5) . . . . ?
C53 C54 C55 O5 -13.9(8) . . . . ?
C53 C54 C55 O6 169.2(4) . . . . ?
C55 O6 C56 C57 -177.6(7) . . . . ?
O6 C56 C57 C58 -71.2(10) . . . . ?
C32 S4 C59 C60A -44.7(9) . . . . ?
C32 S4 C59 C60B -67.9(5) . . . . ?
O11B O12A C62 O11A -162.5(19) . . . . ?
C63A O12A C62 O11A 9.8(17) . . . . ?
O12B O12A C62 O11A 17.2(9) . . . . ?
O11B O12A C62 O12B -180(2) . . . . ?
C63A O12A C62 O12B -7.5(12) . . . . ?
O11B O12A C62 C61B 20(3) . . . . ?
C63A O12A C62 C61B -168.0(15) . . . . ?
O12B O12A C62 C61B -160.6(18) . . . . ?
C63A O12A C62 O11B 172(3) . . . . ?
O12B O12A C62 O11B 180(2) . . . . ?
O11B O12A C62 C61A 9(3) . . . . ?
C63A O12A C62 C61A -178.9(11) . . . . ?
O12B O12A C62 C61A -171.4(10) . . . . ?
O12B O11A C62 O12A -23.3(12) . . . . ?
C61B O11A C62 O12A -178.8(13) . . . . ?
C61B O11A C62 O12B -155.5(10) . . . . ?
O12B O11A C62 C61B 155.5(10) . . . . ?
O12B O11A C62 O11B -38.3(17) . . . . ?
C61B O11A C62 O11B 166.2(17) . . . . ?
O12B O11A C62 C61A 165.2(10) . . . . ?
C61B O11A C62 C61A 9.7(11) . . . . ?
O11A O12B C62 O12A 161.9(10) . . . . ?
C63B O12B C62 O12A -1.0(12) . . . . ?
C63A O12B C62 O12A 6.1(10) . . . . ?
C63B O12B C62 O11A -162.9(14) . . . . ?
C63A O12B C62 O11A -155.7(11) . . . . ?
O12A O12B C62 O11A -161.9(10) . . . . ?
O11A O12B C62 C61B -31.8(13) . . . . ?
C63B O12B C62 C61B 165.3(12) . . . . ?
C63A O12B C62 C61B 172.5(11) . . . . ?
O12A O12B C62 C61B 166.4(14) . . . . ?
O11A O12B C62 O11B 161.8(9) . . . . ?
C63B O12B C62 O11B -1.1(13) . . . . ?
C63A O12B C62 O11B 6.0(9) . . . . ?
O12A O12B C62 O11B -0.1(10) . . . . ?
O11A O12B C62 C61A -39(3) . . . . ?
C63B O12B C62 C61A 158(2) . . . . ?
C63A O12B C62 C61A 165(2) . . . . ?
O12A O12B C62 C61A 159(3) . . . . ?
O12A O11B C62 O11A 29(3) . . . . ?
O12A O11B C62 O12B 0(2) . . . . ?
O12A O11B C62 C61B -167(2) . . . . ?
O12A O11B C62 C61A -172(2) . . . . ?
C31 S1 C66 C67 -54.7(3) . . . . ?
S1 C66 C67 C68 -61.4(5) . . . . ?
C66 C67 C68 C69 179.7(5) . . . . ?
C70 O10 C69 O9 0.7(13) . . . . ?
C70 O10 C69 C68 -179.1(8) . . . . ?
C67 C68 C69 O9 9.8(10) . . . . ?
C67 C68 C69 O10 -170.4(5) . . . . ?
C69 O10 C70 C71 -164.8(10) . . . . ?
O10 C70 C71 C72 -82.3(12) . . . . ?
S4 C59 C60A C60B -37.3(15) . . . . ?
C60B C59 C60A C61A -25.2(11) . . . . ?
S4 C59 C60A C61A -62.4(14) . . . . ?
C60B C59 C60A C61B -56.7(14) . . . . ?
S4 C59 C60A C61B -94.0(15) . . . . ?
C60B C60A C61A C61B -172(3) . . . . ?
C59 C60A C61A C61B -122(2) . . . . ?
C59 C60A C61A C60B 50(2) . . . . ?
C61B C60A C61A C60B 172(3) . . . . ?
C60B C60A C61A C62 147(3) . . . . ?
C59 C60A C61A C62 -162.6(10) . . . . ?
C61B C60A C61A C62 -40.9(15) . . . . ?
O12A C62 C61A C61B 168.1(19) . . . . ?
O11A C62 C61A C61B -19(2) . . . . ?
O12B C62 C61A C61B 12(4) . . . . ?
O11B C62 C61A C61B 172(2) . . . . ?
O12A C62 C61A C60B -87(5) . . . . ?
O11A C62 C61A C60B 86(5) . . . . ?
O12B C62 C61A C60B 117(4) . . . . ?
C61B C62 C61A C60B 105(5) . . . . ?
O11B C62 C61A C60B -83(5) . . . . ?
O12A C62 C61A C60A -143.8(13) . . . . ?
O11A C62 C61A C60A 28.8(16) . . . . ?
O12B C62 C61A C60A 60(3) . . . . ?
C61B C62 C61A C60A 48.1(18) . . . . ?
O11B C62 C61A C60A -140.2(14) . . . . ?
O11B O12A C63A C63B -177(7) . . . . ?
C62 O12A C63A C63B 25(3) . . . . ?
O12B O12A C63A C63B 19(2) . . . . ?
O11B O12A C63A C65A -31(8) . . . . ?
C62 O12A C63A C65A 170.7(11) . . . . ?
O12B O12A C63A C65A 164.3(14) . . . . ?
O11B O12A C63A C64B 81(8) . . . . ?
C62 O12A C63A C64B -77(2) . . . . ?
O12B O12A C63A C64B -83.1(17) . . . . ?
O11B O12A C63A O12B 164(7) . . . . ?
C62 O12A C63A O12B 6.5(10) . . . . ?
O11A O12B C63A C63B 140(2) . . . . ?
C62 O12B C63A C63B -168.6(17) . . . . ?
O12A O12B C63A C63B -163(2) . . . . ?
O11A O12B C63A O12A -58(2) . . . . ?
C62 O12B C63A O12A -5.7(9) . . . . ?
C63B O12B C63A O12A 163(2) . . . . ?
O11A O12B C63A C65A -124(4) . . . . ?
C62 O12B C63A C65A -72(4) . . . . ?
C63B O12B C63A C65A 96(4) . . . . ?
O12A O12B C63A C65A -67(4) . . . . ?
O11A O12B C63A C64B 74(2) . . . . ?
C62 O12B C63A C64B 125.5(9) . . . . ?
C63B O12B C63A C64B -65.9(15) . . . . ?
O12A O12B C63A C64B 131.2(13) . . . . ?
C63B C63A C65A C64A -144(2) . . . . ?
O12A C63A C65A C64A 67.3(17) . . . . ?
C64B C63A C65A C64A -69.1(15) . . . . ?
O12B C63A C65A C64A 128(4) . . . . ?
O12A C63A C65A C63B -148(3) . . . . ?
C64B C63A C65A C63B 75.1(19) . . . . ?
O12B C63A C65A C63B -87(5) . . . . ?
C61B C61A C60B C60A 10(4) . . . . ?
C62 C61A C60B C60A -76(5) . . . . ?
C60A C61A C60B C61B -10(4) . . . . ?
C62 C61A C60B C61B -86(5) . . . . ?
C61B C61A C60B C59 -36(5) . . . . ?
C60A C61A C60B C59 -45.4(17) . . . . ?
C62 C61A C60B C59 -122(4) . . . . ?
C59 C60A C60B C61A -134.3(18) . . . . ?
C61B C60A C60B C61A -4.6(18) . . . . ?
C59 C60A C60B C61B -129.7(10) . . . . ?
C61A C60A C60B C61B 4.6(18) . . . . ?
C61A C60A C60B C59 134.3(18) . . . . ?
C61B C60A C60B C59 129.7(10) . . . . ?
C60A C59 C60B C61A 65(3) . . . . ?
S4 C59 C60B C61A -143(2) . . . . ?
S4 C59 C60B C60A 152.2(11) . . . . ?
C60A C59 C60B C61B 48.8(12) . . . . ?
S4 C59 C60B C61B -159.0(9) . . . . ?
C60B C61A C61B C62 -145(3) . . . . ?
C60A C61A C61B C62 -137.7(11) . . . . ?
C60A C61A C61B C60B 7(3) . . . . ?
C62 C61A C61B C60B 145(3) . . . . ?
C60B C61A C61B C60A -7(3) . . . . ?
C62 C61A C61B C60A 137.7(11) . . . . ?
C60B C61A C61B O11A -127(3) . . . . ?
C60A C61A C61B O11A -119(3) . . . . ?
C62 C61A C61B O11A 18.6(19) . . . . ?
O12A C62 C61B C61A -19(3) . . . . ?
O11A C62 C61B C61A 162(2) . . . . ?
O12B C62 C61B C61A -174.5(17) . . . . ?
O11B C62 C61B C61A -10(2) . . . . ?
O12A C62 C61B C60B -37(2) . . . . ?
O11A C62 C61B C60B 145.0(13) . . . . ?
O12B C62 C61B C60B 168.1(11) . . . . ?
O11B C62 C61B C60B -27.2(16) . . . . ?
C61A C62 C61B C60B -17.4(16) . . . . ?
O12A C62 C61B C60A -87(3) . . . . ?
O11A C62 C61B C60A 94.9(19) . . . . ?
O12B C62 C61B C60A 118.0(18) . . . . ?
O11B C62 C61B C60A -77(2) . . . . ?
C61A C62 C61B C60A -67(2) . . . . ?
O12A C62 C61B O11A 178.3(18) . . . . ?
O12B C62 C61B O11A 23.2(9) . . . . ?
O11B C62 C61B O11A -172.2(10) . . . . ?
C61A C62 C61B O11A -162(2) . . . . ?
C60A C60B C61B C61A -170(4) . . . . ?
C59 C60B C61B C61A 152(4) . . . . ?
C61A C60B C61B C62 39(3) . . . . ?
C60A C60B C61B C62 -131.2(15) . . . . ?
C59 C60B C61B C62 -169.7(10) . . . . ?
C61A C60B C61B C60A 170(4) . . . . ?
C59 C60B C61B C60A -38.5(10) . . . . ?
C61A C60B C61B O11A 87(4) . . . . ?
C60A C60B C61B O11A -83(2) . . . . ?
C59 C60B C61B O11A -121.1(19) . . . . ?
C60B C60A C61B C61A 5(2) . . . . ?
C59 C60A C61B C61A 73(2) . . . . ?
C60B C60A C61B C62 79(2) . . . . ?
C59 C60A C61B C62 147.6(15) . . . . ?
C61A C60A C61B C62 74(2) . . . . ?
C59 C60A C61B C60B 68.3(15) . . . . ?
C61A C60A C61B C60B -5(2) . . . . ?
C60B C60A C61B O11A 138.9(15) . . . . ?
C59 C60A C61B O11A -152.8(11) . . . . ?
C61A C60A C61B O11A 134(2) . . . . ?
O12B O11A C61B C61A -49(3) . . . . ?
C62 O11A C61B C61A -26(3) . . . . ?
O12B O11A C61B C62 -23.8(9) . . . . ?
O12B O11A C61B C60B -92(2) . . . . ?
C62 O11A C61B C60B -69(2) . . . . ?
O12B O11A C61B C60A -148.7(13) . . . . ?
C62 O11A C61B C60A -124.9(15) . . . . ?
O12A C63A C63B O12B -19(2) . . . . ?
C65A C63A C63B O12B -161.2(15) . . . . ?
C64B C63A C63B O12B 111.4(9) . . . . ?
O12A C63A C63B C64B -131(2) . . . . ?
C65A C63A C63B C64B 87.4(17) . . . . ?
O12B C63A C63B C64B -111.4(9) . . . . ?
O12A C63A C63B C65A 142(3) . . . . ?
C64B C63A C63B C65A -87.4(17) . . . . ?
O12B C63A C63B C65A 161.2(15) . . . . ?
O11A O12B C63B C63A -113(3) . . . . ?
C62 O12B C63B C63A 14(2) . . . . ?
O12A O12B C63B C63A 13.5(17) . . . . ?
O11A O12B C63B C64B -42(3) . . . . ?
C62 O12B C63B C64B 85.4(14) . . . . ?
C63A O12B C63B C64B 71.2(16) . . . . ?
O12A O12B C63B C64B 84.6(11) . . . . ?
O11A O12B C63B C65A -127(3) . . . . ?
C62 O12B C63B C65A -0.4(18) . . . . ?
C63A O12B C63B C65A -14.6(13) . . . . ?
O12A O12B C63B C65A -1.1(12) . . . . ?
C64A C65A C63B C63A 42(3) . . . . ?
C64A C65A C63B O12B 65.4(19) . . . . ?
C63A C65A C63B O12B 23(2) . . . . ?
C64A C65A C63B C64B -38.8(15) . . . . ?
C63A C65A C63B C64B -81(2) . . . . ?
C63B C63A C64B C65B -50(2) . . . . ?
O12A C63A C64B C65B 75(2) . . . . ?
C65A C63A C64B C65B -168.2(14) . . . . ?
O12B C63A C64B C65B 6.8(18) . . . . ?
O12A C63A C64B C63B 124(2) . . . . ?
C65A C63A C64B C63B -118.4(15) . . . . ?
O12B C63A C64B C63B 56.6(12) . . . . ?
C63A C63B C64B C65B 145.7(15) . . . . ?
O12B C63B C64B C65B 64.4(13) . . . . ?
C65A C63B C64B C65B -173.0(9) . . . . ?
O12B C63B C64B C63A -81.3(14) . . . . ?
C65A C63B C64B C63A 41.3(12) . . . . ?
