#------------------------------------------------------------------------------
#$Date: 2016-05-31 14:40:48 +0300 (Tue, 31 May 2016) $
#$Revision: 183178 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/89/7118994.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_7118994
loop_
_publ_author_name
'Liguo Ji'
'Zaiwen Yang'
'Yanxia Zhao'
'Meng Sun'
'Liping Cao'
'Xiao-Juan Yang'
'Yao-Yu Wang'
'Biao Wu'
_publ_section_title
;
 Sandwich phosphate complexes of macrocyclic tris(urea) ligands and their
 rotation around the anion
;
_journal_name_full               Chem.Commun.
_journal_page_first              7310
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C97 H132 K2 N13 O35 S'
_chemical_formula_weight         2150.42
_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
_audit_update_record
;
2016-02-26 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.130(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0761(18)
_cell_length_b                   21.110(2)
_cell_length_c                   32.803(3)
_cell_measurement_temperature    173(2)
_cell_volume                     10600.1(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω 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  0.1498
_diffrn_reflns_av_sigmaI/netI    0.1819
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            68853
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.9617
_exptl_absorpt_correction_T_min  0.9524
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4556
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         18839
_refine_ls_number_restraints     1408
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.3711
_refine_ls_R_factor_gt           0.1846
_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)+(0.0200P)²+70.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3121
_refine_ls_wR_factor_ref         0.3769
_reflns_number_gt                5514
_reflns_number_total             18839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc03144g2.cif
_cod_data_source_block           05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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 4609 2016-04-01 06:22:49Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7118994
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
C1 C 0.0929(9) 0.3707(8) 0.4953(6) 0.098(3) Uani 1 1 d U . .
C2 C 0.1128(9) 0.4606(7) 0.4536(5) 0.088(3) Uani 1 1 d U . .
C3 C 0.0631(9) 0.5075(7) 0.4554(6) 0.110(4) Uani 1 1 d U . .
H3 H 0.0203 0.4985 0.4630 0.132 Uiso 1 1 calc R . .
C4 C 0.0771(11) 0.5700(8) 0.4455(6) 0.126(4) Uani 1 1 d U . .
H4 H 0.0373 0.6022 0.4418 0.151 Uiso 1 1 calc R . .
C5 C 0.1435(10) 0.5852(8) 0.4413(6) 0.114(4) Uani 1 1 d U . .
H5 H 0.1550 0.6282 0.4381 0.136 Uiso 1 1 calc R . .
C6 C 0.1955(10) 0.5382(7) 0.4417(5) 0.095(3) Uani 1 1 d U . .
H6 H 0.2410 0.5484 0.4365 0.114 Uiso 1 1 calc R . .
C7 C 0.1830(9) 0.4764(6) 0.4495(5) 0.079(3) Uani 1 1 d U . .
C8 C 0.3219(9) 0.4303(6) 0.4618(4) 0.067(3) Uani 1 1 d U . .
C9 C 0.4281(9) 0.3560(6) 0.4608(4) 0.069(2) Uani 1 1 d U . .
C10 C 0.4919(8) 0.3991(6) 0.4695(4) 0.073(3) Uani 1 1 d U . .
H10 H 0.4869 0.4424 0.4755 0.088 Uiso 1 1 calc R . .
C11 C 0.5620(9) 0.3778(6) 0.4692(4) 0.080(3) Uani 1 1 d U . .
H11 H 0.6052 0.4078 0.4742 0.096 Uiso 1 1 calc R . .
C12 C 0.5751(10) 0.3166(7) 0.4622(5) 0.087(3) Uani 1 1 d U . .
C13 C 0.5136(9) 0.2727(6) 0.4543(4) 0.079(3) Uani 1 1 d U . .
H13 H 0.5207 0.2294 0.4493 0.095 Uiso 1 1 calc R . .
C14 C 0.4395(8) 0.2936(6) 0.4538(4) 0.072(3) Uani 1 1 d U . .
H14 H 0.3959 0.2637 0.4485 0.087 Uiso 1 1 calc R . .
C15 C 0.6654(12) 0.2358(8) 0.4553(7) 0.141(4) Uani 1 1 d U . .
H15A H 0.6221 0.2247 0.4213 0.169 Uiso 1 1 calc R . .
H15B H 0.6567 0.2070 0.4762 0.169 Uiso 1 1 calc R . .
C16 C 0.7545(14) 0.2279(9) 0.4650(9) 0.167(4) Uani 1 1 d U . .
H16B H 0.7978 0.2463 0.4968 0.200 Uiso 1 1 calc R . .
H16A H 0.7679 0.1824 0.4653 0.200 Uiso 1 1 calc R . .
C17 C 0.7480(16) 0.2303(11) 0.3778(10) 0.206(5) Uani 1 1 d U . .
H17B H 0.7070 0.1941 0.3644 0.247 Uiso 1 1 calc R . .
H17A H 0.7346 0.2621 0.3526 0.247 Uiso 1 1 calc R . .
C18 C 0.8502(16) 0.2095(11) 0.4091(10) 0.192(5) Uani 1 1 d U . .
H18A H 0.8796 0.2148 0.3910 0.230 Uiso 1 1 calc R . .
H18B H 0.8834 0.2320 0.4403 0.230 Uiso 1 1 calc R . .
C19 C 0.9254(15) 0.1123(11) 0.4525(9) 0.191(5) Uani 1 1 d U . .
H19A H 0.9711 0.1178 0.4448 0.230 Uiso 1 1 calc R . .
H19B H 0.9481 0.1265 0.4859 0.230 Uiso 1 1 calc R . .
C20 C 0.8928(14) 0.0478(10) 0.4444(9) 0.176(4) Uani 1 1 d U . .
H20A H 0.9381 0.0164 0.4502 0.211 Uiso 1 1 calc R . .
H20B H 0.8404 0.0419 0.4118 0.211 Uiso 1 1 calc R . .
C21 C 0.8461(13) -0.0150(9) 0.4924(8) 0.157(4) Uani 1 1 d DU . .
H21B H 0.7982 -0.0320 0.4613 0.188 Uiso 1 1 calc R . .
H21A H 0.8964 -0.0441 0.5040 0.188 Uiso 1 1 calc R . .
C22 C 0.8191(12) -0.0180(9) 0.5249(7) 0.143(4) Uani 1 1 d U . .
H22A H 0.8619 0.0038 0.5552 0.172 Uiso 1 1 calc R . .
H22B H 0.8147 -0.0627 0.5324 0.172 Uiso 1 1 calc R . .
C23 C 0.7158(10) 0.0273(8) 0.5389(6) 0.112(4) Uani 1 1 d U . .
H23B H 0.7609 0.0567 0.5626 0.134 Uiso 1 1 calc R . .
H23A H 0.7174 -0.0121 0.5557 0.134 Uiso 1 1 calc R . .
C24 C 0.6272(9) 0.0572(7) 0.5149(5) 0.096(3) Uani 1 1 d U . .
H24B H 0.6239 0.0945 0.4957 0.115 Uiso 1 1 calc R . .
H24A H 0.5814 0.0265 0.4934 0.115 Uiso 1 1 calc R . .
C25 C 0.5373(9) 0.0993(6) 0.5433(5) 0.087(3) Uani 1 1 d U . .
C26 C 0.4688(8) 0.1092(5) 0.4983(4) 0.068(3) Uani 1 1 d U . .
H26 H 0.4732 0.0997 0.4713 0.082 Uiso 1 1 calc R . .
C27 C 0.3949(9) 0.1322(6) 0.4918(5) 0.078(3) Uani 1 1 d U . .
H27 H 0.3470 0.1391 0.4599 0.093 Uiso 1 1 calc R . .
C28 C 0.3850(9) 0.1466(7) 0.5300(5) 0.087(3) Uani 1 1 d U . .
C29 C 0.4562(9) 0.1365(6) 0.5768(5) 0.097(3) Uani 1 1 d U . .
H29 H 0.4518 0.1469 0.6036 0.117 Uiso 1 1 calc R . .
C30 C 0.5314(10) 0.1119(7) 0.5838(5) 0.102(3) Uani 1 1 d U . .
H30 H 0.5794 0.1034 0.6154 0.122 Uiso 1 1 calc R . .
C31 C 0.2695(11) 0.1717(8) 0.5478(6) 0.101(3) Uani 1 1 d U . .
C32 C 0.1367(12) 0.2115(9) 0.5437(6) 0.126(3) Uani 1 1 d U . .
C33 C 0.1376(12) 0.1691(10) 0.5789(7) 0.146(4) Uani 1 1 d U . .
H33 H 0.1713 0.1313 0.5884 0.175 Uiso 1 1 calc R . .
C34 C 0.0878(14) 0.1853(11) 0.5984(8) 0.158(4) Uani 1 1 d U . .
H34 H 0.0868 0.1603 0.6222 0.190 Uiso 1 1 calc R . .
C35 C 0.0414(14) 0.2386(11) 0.5812(8) 0.168(4) Uani 1 1 d U . .
H35 H 0.0147 0.2525 0.5979 0.201 Uiso 1 1 calc R . .
C36 C 0.0236(13) 0.2818(9) 0.5387(7) 0.150(4) Uani 1 1 d U . .
H36 H -0.0205 0.3134 0.5242 0.180 Uiso 1 1 calc R . .
C37 C 0.0827(12) 0.2667(9) 0.5255(7) 0.128(3) Uani 1 1 d U . .
C38 C -0.1010(11) 0.3060(7) 0.8044(6) 0.093(3) Uani 1 1 d U . .
C39 C -0.1290(11) 0.1979(7) 0.7742(5) 0.094(3) Uani 1 1 d U . .
C40 C -0.2178(11) 0.1884(7) 0.7536(5) 0.112(4) Uani 1 1 d U . .
H40 H -0.2484 0.2123 0.7646 0.134 Uiso 1 1 calc R . .
C41 C -0.2627(11) 0.1441(8) 0.7168(5) 0.123(4) Uani 1 1 d U . .
H41 H -0.3236 0.1374 0.7026 0.148 Uiso 1 1 calc R . .
C42 C -0.2135(11) 0.1080(7) 0.7007(5) 0.111(4) Uani 1 1 d U . .
H42 H -0.2424 0.0787 0.6749 0.134 Uiso 1 1 calc R . .
C43 C -0.1278(10) 0.1171(6) 0.7228(5) 0.100(4) Uani 1 1 d U . .
H43 H -0.0952 0.0922 0.7136 0.120 Uiso 1 1 calc R . .
C44 C -0.0845(11) 0.1622(7) 0.7591(5) 0.093(3) Uani 1 1 d U . .
C45 C 0.0575(11) 0.1632(7) 0.7624(6) 0.105(3) Uani 1 1 d U . .
C46 C 0.2132(12) 0.1733(7) 0.7885(6) 0.113(3) Uani 1 1 d U . .
C47 C 0.2940(12) 0.1750(7) 0.8296(6) 0.123(4) Uani 1 1 d U . .
H47 H 0.2987 0.1835 0.8593 0.148 Uiso 1 1 calc R . .
C48 C 0.3701(12) 0.1645(8) 0.8292(7) 0.128(4) Uani 1 1 d U . .
H48 H 0.4261 0.1638 0.8581 0.153 Uiso 1 1 calc R . .
C49 C 0.3605(14) 0.1552(9) 0.7858(8) 0.134(4) Uani 1 1 d U . .
C50 C 0.2821(12) 0.1516(8) 0.7437(6) 0.125(4) Uani 1 1 d U . .
H50 H 0.2782 0.1410 0.7145 0.150 Uiso 1 1 calc R . .
C51 C 0.2076(12) 0.1640(7) 0.7449(6) 0.116(4) Uani 1 1 d U . .
H51 H 0.1523 0.1662 0.7157 0.139 Uiso 1 1 calc R . .
C52 C 0.5127(13) 0.1483(11) 0.8207(8) 0.185(5) Uani 1 1 d U . .
H52B H 0.5215 0.1221 0.8479 0.222 Uiso 1 1 calc R . .
H52A H 0.5319 0.1924 0.8315 0.222 Uiso 1 1 calc R . .
C53 C 0.565(2) 0.1131(15) 0.7894(13) 0.301(8) Uani 1 1 d DU . .
H53B H 0.6174 0.0874 0.8104 0.361 Uiso 1 1 calc R . .
H53A H 0.5235 0.0906 0.7591 0.361 Uiso 1 1 calc R . .
C54 C 0.548(2) 0.178(2) 0.7288(12) 0.330(8) Uani 1 1 d DU . .
H54B H 0.5792 0.1440 0.7232 0.395 Uiso 1 1 calc R . .
H54A H 0.4854 0.1678 0.7114 0.395 Uiso 1 1 calc R . .
C55 C 0.561(2) 0.239(2) 0.7111(14) 0.313(8) Uani 1 1 d U . .
H55B H 0.5087 0.2453 0.6786 0.376 Uiso 1 1 calc R . .
H55A H 0.6104 0.2322 0.7064 0.376 Uiso 1 1 calc R . .
C56 C 0.628(2) 0.3438(16) 0.7212(13) 0.306(8) Uani 1 1 d DU . .
H56A H 0.6143 0.3350 0.6883 0.367 Uiso 1 1 calc R . .
H56B H 0.6917 0.3435 0.7446 0.367 Uiso 1 1 calc RD . .
C57 C 0.581(2) 0.4053(16) 0.7246(13) 0.315(7) Uani 1 1 d DU . .
H57A H 0.5668 0.4381 0.7000 0.378 Uiso 1 1 calc R . .
H57B H 0.5314 0.3973 0.7290 0.378 Uiso 1 1 calc R . .
O15 O 0.6497(16) 0.4105(13) 0.7605(10) 0.337(7) Uani 1 1 d DU . .
C59 C 0.661(2) 0.4793(16) 0.7828(12) 0.315(7) Uani 1 1 d DU . .
H59B H 0.6809 0.5223 0.7810 0.379 Uiso 1 1 calc R . .
H59A H 0.7046 0.4461 0.7893 0.379 Uiso 1 1 calc R . .
C60 C 0.6181(19) 0.4825(15) 0.8535(10) 0.258(6) Uani 1 1 d DU . .
H60B H 0.6009 0.5277 0.8498 0.309 Uiso 1 1 calc R . .
H60A H 0.6824 0.4832 0.8758 0.309 Uiso 1 1 calc R . .
C61 C 0.5904(17) 0.4610(11) 0.8882(9) 0.241(6) Uani 1 1 d DU . .
H61A H 0.6426 0.4569 0.9212 0.289 Uiso 1 1 calc R . .
H61B H 0.5510 0.4929 0.8889 0.289 Uiso 1 1 calc R . .
C62 C 0.4626(16) 0.3999(13) 0.8699(7) 0.158(4) Uani 1 1 d U . .
C63 C 0.4201(13) 0.3442(10) 0.8591(5) 0.138(4) Uani 1 1 d U . .
H63 H 0.4444 0.3075 0.8540 0.165 Uiso 1 1 calc R . .
C64 C 0.3421(12) 0.3411(9) 0.8556(5) 0.124(4) Uani 1 1 d U . .
H64 H 0.3118 0.3018 0.8471 0.149 Uiso 1 1 calc R . .
C65 C 0.3046(12) 0.3926(9) 0.8638(5) 0.115(3) Uani 1 1 d U . .
C66 C 0.3492(12) 0.4496(8) 0.8751(5) 0.129(4) Uani 1 1 d U . .
H66 H 0.3265 0.4868 0.8810 0.155 Uiso 1 1 calc R . .
C67 C 0.4295(14) 0.4506(10) 0.8777(6) 0.142(4) Uani 1 1 d U . .
H67 H 0.4610 0.4893 0.8853 0.170 Uiso 1 1 calc R . .
C68 C 0.1654(12) 0.4302(8) 0.8504(5) 0.108(3) Uani 1 1 d U . .
C69 C 0.0219(12) 0.4441(7) 0.8464(5) 0.105(3) Uani 1 1 d U . .
C70 C 0.0196(13) 0.5113(7) 0.8458(5) 0.124(4) Uani 1 1 d U . .
H70 H 0.0675 0.5354 0.8499 0.149 Uiso 1 1 calc R . .
C71 C -0.0524(13) 0.5400(8) 0.8393(6) 0.130(5) Uani 1 1 d U . .
H71 H -0.0527 0.5849 0.8408 0.156 Uiso 1 1 calc R . .
C72 C -0.1253(13) 0.5080(7) 0.8306(6) 0.133(4) Uani 1 1 d U . .
H72 H -0.1766 0.5296 0.8240 0.160 Uiso 1 1 calc R . .
C73 C -0.1206(12) 0.4424(7) 0.8318(5) 0.118(4) Uani 1 1 d U . .
H73 H -0.1693 0.4186 0.8271 0.141 Uiso 1 1 calc R . .
C74 C -0.0486(12) 0.4109(7) 0.8396(5) 0.102(3) Uani 1 1 d U . .
C75 C 0.1642(14) 0.5915(9) 0.6268(7) 0.154(4) Uani 1 1 d U . .
H75B H 0.2186 0.5986 0.6585 0.185 Uiso 1 1 calc R . .
H75A H 0.1225 0.6253 0.6223 0.185 Uiso 1 1 calc R . .
C76 C 0.1845(14) 0.5981(9) 0.5887(7) 0.150(4) Uani 1 1 d U . .
H76A H 0.1333 0.5867 0.5568 0.180 Uiso 1 1 calc R . .
H76B H 0.2023 0.6420 0.5874 0.180 Uiso 1 1 calc R . .
C77 C 0.2909(14) 0.5536(8) 0.5752(7) 0.146(4) Uani 1 1 d U . .
H77B H 0.3176 0.5956 0.5778 0.175 Uiso 1 1 calc R . .
H77A H 0.2427 0.5479 0.5413 0.175 Uiso 1 1 calc R . .
N13 N 0.3574(11) 0.5041(7) 0.5875(6) 0.154(4) Uani 1 1 d U . .
H13A H 0.3794 0.5078 0.5679 0.185 Uiso 1 1 calc R . .
H13B H 0.4028 0.5086 0.6189 0.185 Uiso 1 1 calc R . .
C79 C 0.3662(12) 0.3968(9) 0.5854(7) 0.143(4) Uani 1 1 d U . .
H79B H 0.4168 0.3960 0.6190 0.171 Uiso 1 1 calc R . .
H79A H 0.3890 0.4042 0.5642 0.171 Uiso 1 1 calc R . .
C80 C 0.3248(12) 0.3352(8) 0.5741(7) 0.138(4) Uani 1 1 d U . .
H80B H 0.2766 0.3339 0.5399 0.165 Uiso 1 1 calc R . .
H80A H 0.3678 0.3021 0.5793 0.165 Uiso 1 1 calc R . .
C81 C 0.3465(13) 0.2945(9) 0.6465(7) 0.149(4) Uani 1 1 d U . .
H81B H 0.3977 0.3223 0.6661 0.179 Uiso 1 1 calc R . .
H81A H 0.3678 0.2548 0.6402 0.179 Uiso 1 1 calc R . .
C82 C 0.3068(14) 0.2795(9) 0.6745(7) 0.153(4) Uani 1 1 d U . .
H82B H 0.2507 0.2569 0.6541 0.184 Uiso 1 1 calc R . .
H82A H 0.3463 0.2522 0.7023 0.184 Uiso 1 1 calc R . .
C83 C 0.2649(15) 0.3332(10) 0.7209(7) 0.163(4) Uani 1 1 d U . .
H83B H 0.3073 0.3080 0.7494 0.196 Uiso 1 1 calc R . .
H83A H 0.2080 0.3109 0.7049 0.196 Uiso 1 1 calc R . .
C84 C 0.2550(15) 0.3974(9) 0.7368(6) 0.166(4) Uani 1 1 d U . .
H84B H 0.3110 0.4206 0.7512 0.199 Uiso 1 1 calc R . .
H84A H 0.2401 0.3929 0.7616 0.199 Uiso 1 1 calc R . .
C85 C 0.1853(15) 0.4966(9) 0.7098(7) 0.162(4) Uani 1 1 d U . .
H85A H 0.2418 0.5175 0.7205 0.194 Uiso 1 1 calc R . .
H85B H 0.1751 0.4974 0.7366 0.194 Uiso 1 1 calc R . .
C86 C 0.1126(15) 0.5286(9) 0.6664(7) 0.156(4) Uani 1 1 d U . .
H86B H 0.0586 0.5034 0.6539 0.187 Uiso 1 1 calc R . .
H86A H 0.1024 0.5708 0.6757 0.187 Uiso 1 1 calc R . .
C87 C -0.4206(16) 0.3438(14) 0.5920(9) 0.215(5) Uani 1 1 d U . .
H87B H -0.4799 0.3475 0.5865 0.258 Uiso 1 1 calc R . .
H87A H -0.4246 0.3614 0.5629 0.258 Uiso 1 1 calc R . .
C88 C -0.4060(17) 0.2814(13) 0.5917(10) 0.218(6) Uani 1 1 d U . .
H88B H -0.4298 0.2597 0.6091 0.261 Uiso 1 1 calc R . .
H88A H -0.4405 0.2668 0.5579 0.261 Uiso 1 1 calc R . .
C89 C -0.3784(14) 0.4509(12) 0.6197(8) 0.178(5) Uani 1 1 d U . .
H89B H -0.4318 0.4654 0.6182 0.214 Uiso 1 1 calc R . .
H89A H -0.3870 0.4578 0.5876 0.214 Uiso 1 1 calc R . .
C90 C -0.3030(16) 0.4889(11) 0.6558(8) 0.174(5) Uani 1 1 d U . .
H90A H -0.3127 0.5333 0.6444 0.209 Uiso 1 1 calc R . .
H90B H -0.3028 0.4884 0.6861 0.209 Uiso 1 1 calc R . .
C91 C -0.1378(16) 0.4973(10) 0.6927(8) 0.174(5) Uani 1 1 d U . .
H91A H -0.1453 0.5363 0.6741 0.209 Uiso 1 1 calc R . .
H91B H -0.1348 0.5124 0.7221 0.209 Uiso 1 1 calc R . .
C92 C -0.0537(15) 0.4830(10) 0.7099(8) 0.174(5) Uani 1 1 d U . .
H92A H -0.0142 0.5083 0.7390 0.208 Uiso 1 1 calc R . .
H92B H -0.0388 0.4906 0.6853 0.208 Uiso 1 1 calc R . .
C93 C 0.0204(14) 0.3979(10) 0.7264(8) 0.159(4) Uani 1 1 d U . .
H93B H 0.0687 0.4239 0.7517 0.191 Uiso 1 1 calc R . .
H93A H 0.0176 0.4048 0.6958 0.191 Uiso 1 1 calc R . .
C94 C 0.0354(14) 0.3331(10) 0.7393(8) 0.155(4) Uani 1 1 d U . .
H94B H 0.0052 0.3203 0.7558 0.186 Uiso 1 1 calc R . .
H94A H 0.0987 0.3247 0.7609 0.186 Uiso 1 1 calc R . .
C95 C -0.0145(15) 0.2853(11) 0.6752(8) 0.170(4) Uani 1 1 d U . .
H95A H 0.0479 0.2731 0.6942 0.204 Uiso 1 1 calc R . .
H95B H -0.0227 0.3236 0.6558 0.204 Uiso 1 1 calc R . .
C96 C -0.0756(16) 0.2296(12) 0.6446(8) 0.176(5) Uani 1 1 d U . .
H96A H -0.0640 0.2167 0.6195 0.212 Uiso 1 1 calc R . .
H96B H -0.0664 0.1926 0.6653 0.212 Uiso 1 1 calc R . .
C97 C -0.2280(19) 0.2325(12) 0.6060(9) 0.192(5) Uani 1 1 d U . .
H97B H -0.2267 0.2202 0.6355 0.231 Uiso 1 1 calc R . .
H97A H -0.2217 0.1917 0.5933 0.231 Uiso 1 1 calc R . .
C98 C -0.3207(18) 0.2376(13) 0.5751(9) 0.212(6) Uani 1 1 d U . .
H98A H -0.3389 0.2664 0.5475 0.255 Uiso 1 1 calc R . .
H98B H -0.3498 0.1960 0.5637 0.255 Uiso 1 1 calc R . .
K1 K 0.2115(3) 0.43029(17) 0.61772(13) 0.1159(12) Uani 1 1 d U . .
K2 K -0.1968(3) 0.3442(2) 0.68034(12) 0.1255(13) Uani 1 1 d U . .
N8 N -0.0872(7) 0.2427(5) 0.8118(4) 0.089(3) Uani 1 1 d U . .
H8 H -0.0506 0.2290 0.8412 0.107 Uiso 1 1 calc R . .
N4 N 0.3504(6) 0.3704(4) 0.4586(3) 0.071(2) Uani 1 1 d U . .
H4A H 0.3162 0.3383 0.4549 0.085 Uiso 1 1 calc R . .
N11 N 0.2256(9) 0.3846(6) 0.8624(4) 0.103(3) Uani 1 1 d U . .
H11A H 0.2151 0.3471 0.8698 0.123 Uiso 1 1 calc R . .
N5 N 0.3038(7) 0.1709(6) 0.5195(4) 0.097(3) Uani 1 1 d U . .
H5A H 0.2708 0.1879 0.4908 0.116 Uiso 1 1 calc R . .
N12 N 0.0959(9) 0.4094(5) 0.8540(4) 0.098(3) Uani 1 1 d U . .
H12 H 0.0979 0.3693 0.8620 0.118 Uiso 1 1 calc R . .
N2 N 0.0949(6) 0.3950(5) 0.4575(4) 0.083(2) Uani 1 1 d U . .
H2 H 0.0848 0.3691 0.4340 0.100 Uiso 1 1 calc R . .
N3 N 0.2358(7) 0.4269(5) 0.4490(3) 0.075(2) Uani 1 1 d U . .
H3A H 0.2106 0.3896 0.4393 0.089 Uiso 1 1 calc R . .
N9 N 0.0034(9) 0.1732(5) 0.7805(4) 0.099(3) Uani 1 1 d U . .
H9 H 0.0297 0.1888 0.8099 0.119 Uiso 1 1 calc R . .
N1 N 0.0839(7) 0.3055(6) 0.4915(5) 0.106(3) Uani 1 1 d U . .
H1 H 0.0787 0.2873 0.4660 0.127 Uiso 1 1 calc R . .
N6 N 0.1868(8) 0.1978(6) 0.5242(4) 0.114(3) Uani 1 1 d U . .
H6A H 0.1633 0.2068 0.4935 0.136 Uiso 1 1 calc R . .
N10 N 0.1407(9) 0.1840(5) 0.7924(4) 0.112(3) Uani 1 1 d U . .
H10A H 0.1501 0.2068 0.8172 0.135 Uiso 1 1 calc R . .
N7 N -0.0459(8) 0.3428(4) 0.8419(4) 0.093(3) Uani 1 1 d U . .
H7 H -0.0066 0.3245 0.8691 0.111 Uiso 1 1 calc R . .
O1 O 0.0918(6) 0.3994(5) 0.5264(4) 0.103(2) Uani 1 1 d U . .
O2 O 0.3622(6) 0.4763(4) 0.4719(3) 0.087(3) Uani 1 1 d U . .
O3 O 0.6521(7) 0.3008(5) 0.4643(4) 0.111(3) Uani 1 1 d U . .
O4 O 0.7583(10) 0.2606(7) 0.4270(6) 0.183(4) Uani 1 1 d U . .
O5 O 0.8362(11) 0.1477(8) 0.4144(7) 0.196(4) Uani 1 1 d U . .
O6 O 0.8715(8) 0.0462(7) 0.4829(5) 0.157(4) Uani 1 1 d DU . .
O7 O 0.7297(7) 0.0144(5) 0.5019(4) 0.123(3) Uani 1 1 d U . .
O8 O 0.6171(6) 0.0760(4) 0.5550(3) 0.107(3) Uani 1 1 d U . .
O9 O 0.3070(7) 0.1529(4) 0.5887(3) 0.097(3) Uani 1 1 d U . .
O10 O -0.1627(6) 0.3272(4) 0.7656(4) 0.105(2) Uani 1 1 d U . .
O11 O 0.0307(6) 0.1397(4) 0.7229(4) 0.112(3) Uani 1 1 d U . .
O12 O 0.4276(9) 0.1448(6) 0.7806(5) 0.156(4) Uani 1 1 d U . .
O13 O 0.5844(16) 0.1845(13) 0.7823(10) 0.323(7) Uani 1 1 d DU . .
O14 O 0.5785(16) 0.3024(15) 0.7359(9) 0.319(7) Uani 1 1 d DU . .
C58 C 0.589(2) 0.4671(16) 0.7536(11) 0.326(7) Uani 1 1 d DU . .
O16 O 0.6136(16) 0.4735(12) 0.8129(9) 0.298(6) Uani 1 1 d DU . .
O17 O 0.5444(10) 0.3984(8) 0.8719(5) 0.188(4) Uani 1 1 d DU . .
O18 O 0.1701(7) 0.4831(5) 0.8385(4) 0.135(4) Uani 1 1 d U . .
O19 O 0.0925(6) 0.3129(5) 0.3869(3) 0.109(3) Uani 1 1 d U . .
O20 O 0.1130(7) 0.2114(5) 0.4202(3) 0.128(4) Uani 1 1 d U . .
O21 O 0.1607(9) 0.2364(5) 0.3698(4) 0.155(4) Uani 1 1 d U . .
O22 O 0.2280(6) 0.2761(5) 0.4496(4) 0.127(4) Uani 1 1 d U . .
O23 O 0.2576(9) 0.5532(5) 0.6033(5) 0.147(3) Uani 1 1 d U . .
O24 O 0.3174(8) 0.4438(6) 0.5808(5) 0.135(3) Uani 1 1 d U . .
O25 O 0.2917(8) 0.3234(6) 0.6042(5) 0.138(3) Uani 1 1 d U . .
O26 O 0.2929(9) 0.3377(7) 0.6903(4) 0.162(3) Uani 1 1 d U . .
O27 O 0.1844(10) 0.4343(6) 0.6948(4) 0.160(3) Uani 1 1 d U . .
O28 O 0.1310(9) 0.5364(6) 0.6280(4) 0.150(3) Uani 1 1 d U . .
O29 O -0.3666(9) 0.3870(8) 0.6303(5) 0.175(4) Uani 1 1 d U . .
O30 O -0.2225(11) 0.4711(7) 0.6664(5) 0.175(4) Uani 1 1 d U . .
O31 O -0.0474(9) 0.4133(7) 0.7220(5) 0.154(3) Uani 1 1 d U . .
O32 O -0.0464(9) 0.2904(7) 0.6996(5) 0.164(3) Uani 1 1 d U . .
O33 O -0.1498(14) 0.2495(8) 0.6264(6) 0.186(4) Uani 1 1 d U . .
O34 O -0.3316(11) 0.2631(8) 0.6088(6) 0.203(4) Uani 1 1 d U . .
O35 O 0.3305(11) 0.4724(7) 0.6772(5) 0.202(4) Uani 1 1 d U . .
S S 0.1497(3) 0.25922(18) 0.40653(14) 0.0859(11) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O1 C1 N2 127.5(16) . .
O1 C1 N1 121.7(17) . .
N2 C1 N1 110.5(14) . .
C3 C2 C7 119.3(15) . .
C3 C2 N2 120.7(14) . .
C7 C2 N2 120.0(11) . .
C2 C3 C4 117.8(16) . .
C2 C3 H3 121.1 . .
C4 C3 H3 121.1 . .
C5 C4 C3 122.3(16) . .
C5 C4 H4 118.8 . .
C3 C4 H4 118.8 . .
C4 C5 C6 119.0(17) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C5 C6 C7 120.9(16) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C6 C7 C2 119.8(13) . .
C6 C7 N3 121.2(13) . .
C2 C7 N3 118.7(13) . .
O2 C8 N3 124.6(12) . .
O2 C8 N4 125.9(13) . .
N3 C8 N4 109.5(12) . .
C14 C9 C10 119.1(12) . .
C14 C9 N4 115.8(12) . .
C10 C9 N4 125.1(12) . .
C11 C10 C9 117.7(13) . .
C11 C10 H10 121.1 . .
C9 C10 H10 121.1 . .
C10 C11 C12 124.7(14) . .
C10 C11 H11 117.7 . .
C12 C11 H11 117.7 . .
C11 C12 C13 118.8(13) . .
C11 C12 O3 118.7(14) . .
C13 C12 O3 122.5(13) . .
C12 C13 C14 117.8(13) . .
C12 C13 H13 121.1 . .
C14 C13 H13 121.1 . .
C9 C14 C13 121.8(13) . .
C9 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
O3 C15 C16 110.0(15) . .
O3 C15 H15A 109.7 . .
C16 C15 H15A 109.7 . .
O3 C15 H15B 109.7 . .
C16 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
O4 C16 C15 107.6(17) . .
O4 C16 H16B 110.2 . .
C15 C16 H16B 110.2 . .
O4 C16 H16A 110.2 . .
C15 C16 H16A 110.2 . .
H16B C16 H16A 108.5 . .
C18 C17 O4 89.4(17) . .
C18 C17 H17B 113.7 . .
O4 C17 H17B 113.7 . .
C18 C17 H17A 113.7 . .
O4 C17 H17A 113.7 . .
H17B C17 H17A 111.0 . .
O5 C18 C17 96.5(19) . .
O5 C18 H18A 112.4 . .
C17 C18 H18A 112.4 . .
O5 C18 H18B 112.4 . .
C17 C18 H18B 112.4 . .
H18A C18 H18B 110.0 . .
C20 C19 O5 98.7(19) . .
C20 C19 H19A 112.0 . .
O5 C19 H19A 112.0 . .
C20 C19 H19B 112.0 . .
O5 C19 H19B 112.0 . .
H19A C19 H19B 109.7 . .
C19 C20 O6 97.4(18) . .
C19 C20 H20A 112.3 . .
O6 C20 H20A 112.3 . .
C19 C20 H20B 112.3 . .
O6 C20 H20B 112.3 . .
H20A C20 H20B 109.9 . .
C22 C21 O6 118.8(18) . .
C22 C21 H21B 107.6 . .
O6 C21 H21B 107.6 . .
C22 C21 H21A 107.6 . .
O6 C21 H21A 107.6 . .
H21B C21 H21A 107.1 . .
C21 C22 O7 108.2(15) . .
C21 C22 H22A 110.1 . .
O7 C22 H22A 110.1 . .
C21 C22 H22B 110.1 . .
O7 C22 H22B 110.1 . .
H22A C22 H22B 108.4 . .
O7 C23 C24 105.2(12) . .
O7 C23 H23B 110.7 . .
C24 C23 H23B 110.7 . .
O7 C23 H23A 110.7 . .
C24 C23 H23A 110.7 . .
H23B C23 H23A 108.8 . .
O8 C24 C23 104.3(11) . .
O8 C24 H24B 110.9 . .
C23 C24 H24B 110.9 . .
O8 C24 H24A 110.9 . .
C23 C24 H24A 110.9 . .
H24B C24 H24A 108.9 . .
C26 C25 O8 125.5(13) . .
C26 C25 C30 121.1(13) . .
O8 C25 C30 113.3(13) . .
C27 C26 C25 119.5(13) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C26 C27 C28 122.5(13) . .
C26 C27 H27 118.8 . .
C28 C27 H27 118.8 . .
C27 C28 C29 118.1(13) . .
C27 C28 N5 118.4(13) . .
C29 C28 N5 123.5(13) . .
C30 C29 C28 120.0(14) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C25 118.8(14) . .
C29 C30 H30 120.6 . .
C25 C30 H30 120.6 . .
O9 C31 N5 124.3(15) . .
O9 C31 N6 123.9(14) . .
N5 C31 N6 111.8(13) . .
N6 C32 C37 116.4(16) . .
N6 C32 C33 120.2(17) . .
C37 C32 C33 123.3(16) . .
C34 C33 C32 118.3(19) . .
C34 C33 H33 120.8 . .
C32 C33 H33 120.8 . .
C35 C34 C33 115(2) . .
C35 C34 H34 122.4 . .
C33 C34 H34 122.4 . .
C34 C35 C36 131(2) . .
C34 C35 H35 114.3 . .
C36 C35 H35 114.3 . .
C37 C36 C35 108.6(19) . .
C37 C36 H36 125.7 . .
C35 C36 H36 125.7 . .
C36 C37 N1 117.3(18) . .
C36 C37 C32 121.7(19) . .
N1 C37 C32 120.9(15) . .
O10 C38 N7 123.5(13) . .
O10 C38 N8 121.1(14) . .
N7 C38 N8 115.4(13) . .
C44 C39 C40 119.5(15) . .
C44 C39 N8 122.6(15) . .
C40 C39 N8 117.9(16) . .
C39 C40 C41 120.7(17) . .
C39 C40 H40 119.6 . .
C41 C40 H40 119.6 . .
C40 C41 C42 118.2(16) . .
C40 C41 H41 120.9 . .
C42 C41 H41 120.9 . .
C43 C42 C41 118.9(15) . .
C43 C42 H42 120.5 . .
C41 C42 H42 120.5 . .
C42 C43 C44 121.7(17) . .
C42 C43 H43 119.2 . .
C44 C43 H43 119.2 . .
N9 C44 C39 117.6(14) . .
N9 C44 C43 121.6(16) . .
C39 C44 C43 120.8(16) . .
O11 C45 N10 124.2(18) . .
O11 C45 N9 122.5(16) . .
N10 C45 N9 113.3(15) . .
C47 C46 C51 118(2) . .
C47 C46 N10 117.8(18) . .
C51 C46 N10 123.8(18) . .
C46 C47 C48 122(2) . .
C46 C47 H47 119.1 . .
C48 C47 H47 119.1 . .
C49 C48 C47 117(2) . .
C49 C48 H48 121.5 . .
C47 C48 H48 121.5 . .
O12 C49 C48 123(2) . .
O12 C49 C50 113(2) . .
C48 C49 C50 124(2) . .
C49 C50 C51 117(2) . .
C49 C50 H50 121.3 . .
C51 C50 H50 121.3 . .
C46 C51 C50 120.9(19) . .
C46 C51 H51 119.6 . .
C50 C51 H51 119.6 . .
O12 C52 C53 94.9(18) . .
O12 C52 H52B 112.8 . .
C53 C52 H52B 112.8 . .
O12 C52 H52A 112.8 . .
C53 C52 H52A 112.8 . .
H52B C52 H52A 110.2 . .
O13 C53 C52 85(2) . .
O13 C53 H53B 114.4 . .
C52 C53 H53B 114.4 . .
O13 C53 H53A 114.4 . .
C52 C53 H53A 114.4 . .
H53B C53 H53A 111.5 . .
C55 C54 O13 109(3) . .
C55 C54 H54B 110.0 . .
O13 C54 H54B 110.0 . .
C55 C54 H54A 110.0 . .
O13 C54 H54A 110.0 . .
H54B C54 H54A 108.3 . .
C54 C55 O14 126(3) . .
C54 C55 H55B 105.8 . .
O14 C55 H55B 105.8 . .
C54 C55 H55A 105.8 . .
O14 C55 H55A 105.8 . .
H55B C55 H55A 106.2 . .
O14 C56 C57 91(2) . .
O14 C56 H56A 113.4 . .
C57 C56 H56A 113.4 . .
O14 C56 H56B 113.4 . .
C57 C56 H56B 113.4 . .
H56A C56 H56B 110.7 . .
O15 C57 C56 80(3) . .
O15 C57 H57A 115.3 . .
C56 C57 H57A 115.3 . .
O15 C57 H57B 115.3 . .
C56 C57 H57B 115.3 . .
H57A C57 H57B 112.3 . .
C57 O15 C58 68.7(12) . .
C58 C59 O16 76.3(17) . .
C58 C59 H59B 115.8 . .
O16 C59 H59B 115.8 . .
C58 C59 H59A 115.8 . .
O16 C59 H59A 115.8 . .
H59B C59 H59A 112.8 . .
O16 C60 C61 148(3) . .
O16 C60 H60B 99.8 . .
C61 C60 H60B 99.8 . .
O16 C60 H60A 99.8 . .
C61 C60 H60A 99.8 . .
H60B C60 H60A 104.1 . .
O17 C61 C60 109.5(19) . .
O17 C61 H61A 109.8 . .
C60 C61 H61A 109.8 . .
O17 C61 H61B 109.8 . .
C60 C61 H61B 109.8 . .
H61A C61 H61B 108.2 . .
C67 C62 C63 120(3) . .
C67 C62 O17 125(2) . .
C63 C62 O17 115(3) . .
C62 C63 C64 119(2) . .
C62 C63 H63 120.4 . .
C64 C63 H63 120.4 . .
C63 C64 C65 122.9(19) . .
C63 C64 H64 118.6 . .
C65 C64 H64 118.6 . .
C64 C65 C66 117(2) . .
C64 C65 N11 119.5(16) . .
C66 C65 N11 123.2(19) . .
C65 C66 C67 118(2) . .
C65 C66 H66 121.2 . .
C67 C66 H66 121.2 . .
C62 C67 C66 123(2) . .
C62 C67 H67 118.7 . .
C66 C67 H67 118.7 . .
O18 C68 N11 125.0(19) . .
O18 C68 N12 122.9(19) . .
N11 C68 N12 112.0(14) . .
C74 C69 C70 119.5(18) . .
C74 C69 N12 118.2(14) . .
C70 C69 N12 122.3(17) . .
C71 C70 C69 118.1(19) . .
C71 C70 H70 121.0 . .
C69 C70 H70 121.0 . .
C70 C71 C72 123.7(18) . .
C70 C71 H71 118.2 . .
C72 C71 H71 118.2 . .
C71 C72 C73 116.7(19) . .
C71 C72 H72 121.6 . .
C73 C72 H72 121.6 . .
C74 C73 C72 122.0(18) . .
C74 C73 H73 119.0 . .
C72 C73 H73 119.0 . .
C73 C74 C69 119.9(15) . .
C73 C74 N7 120.0(16) . .
C69 C74 N7 120.1(16) . .
O28 C75 C76 115.3(16) . .
O28 C75 H75B 108.5 . .
C76 C75 H75B 108.5 . .
O28 C75 H75A 108.5 . .
C76 C75 H75A 108.5 . .
H75B C75 H75A 107.5 . .
O23 C76 C75 104.3(16) . .
O23 C76 H76A 110.9 . .
C75 C76 H76A 110.9 . .
O23 C76 H76B 110.9 . .
C75 C76 H76B 110.9 . .
H76A C76 H76B 108.9 . .
O23 C77 N13 114.0(17) . .
O23 C77 H77B 108.8 . .
N13 C77 H77B 108.8 . .
O23 C77 H77A 108.8 . .
N13 C77 H77A 108.8 . .
H77B C77 H77A 107.6 . .
O24 N13 C77 108.5(14) . .
O24 N13 H13A 110.0 . .
C77 N13 H13A 110.0 . .
O24 N13 H13B 110.0 . .
C77 N13 H13B 110.0 . .
H13A N13 H13B 108.4 . .
O24 C79 C80 115.8(17) . .
O24 C79 H79B 108.3 . .
C80 C79 H79B 108.3 . .
O24 C79 H79A 108.3 . .
C80 C79 H79A 108.3 . .
H79B C79 H79A 107.4 . .
O25 C80 C79 109.4(16) . .
O25 C80 H80B 109.8 . .
C79 C80 H80B 109.8 . .
O25 C80 H80A 109.8 . .
C79 C80 H80A 109.8 . .
H80B C80 H80A 108.2 . .
O25 C81 C82 113.9(18) . .
O25 C81 H81B 108.8 . .
C82 C81 H81B 108.8 . .
O25 C81 H81A 108.8 . .
C82 C81 H81A 108.8 . .
H81B C81 H81A 107.7 . .
O26 C82 C81 106.5(17) . .
O26 C82 H82B 110.4 . .
C81 C82 H82B 110.4 . .
O26 C82 H82A 110.4 . .
C81 C82 H82A 110.4 . .
H82B C82 H82A 108.6 . .
O26 C83 C84 110.9(18) . .
O26 C83 H83B 109.5 . .
C84 C83 H83B 109.5 . .
O26 C83 H83A 109.5 . .
C84 C83 H83A 109.5 . .
H83B C83 H83A 108.0 . .
C83 C84 O27 110.5(15) . .
C83 C84 H84B 109.5 . .
O27 C84 H84B 109.5 . .
C83 C84 H84A 109.5 . .
O27 C84 H84A 109.5 . .
H84B C84 H84A 108.1 . .
O27 C85 C86 104.4(16) . .
O27 C85 H85A 110.9 . .
C86 C85 H85A 110.9 . .
O27 C85 H85B 110.9 . .
C86 C85 H85B 110.9 . .
H85A C85 H85B 108.9 . .
O28 C86 C85 112.5(16) . .
O28 C86 H86B 109.1 . .
C85 C86 H86B 109.1 . .
O28 C86 H86A 109.1 . .
C85 C86 H86A 109.1 . .
H86B C86 H86A 107.8 . .
C88 C87 O29 126(2) . .
C88 C87 K2 82.1(16) . .
O29 C87 K2 47.6(10) . .
C88 C87 H87B 105.9 . .
O29 C87 H87B 105.9 . .
K2 C87 H87B 144.1 . .
C88 C87 H87A 105.9 . .
O29 C87 H87A 105.9 . .
K2 C87 H87A 104.8 . .
H87B C87 H87A 106.2 . .
O34 C88 C87 119(3) . .
O34 C88 H88B 107.6 . .
C87 C88 H88B 107.6 . .
O34 C88 H88A 107.6 . .
C87 C88 H88A 107.6 . .
H88B C88 H88A 107.0 . .
O29 C89 C90 112.0(19) . .
O29 C89 H89B 109.2 . .
C90 C89 H89B 109.2 . .
O29 C89 H89A 109.2 . .
C90 C89 H89A 109.2 . .
H89B C89 H89A 107.9 . .
O30 C90 C89 117(2) . .
O30 C90 K2 46.4(11) . .
C89 C90 K2 82.4(14) . .
O30 C90 H90A 108.0 . .
C89 C90 H90A 108.0 . .
K2 C90 H90A 152.4 . .
O30 C90 H90B 108.0 . .
C89 C90 H90B 108.0 . .
K2 C90 H90B 92.9 . .
H90A C90 H90B 107.2 . .
C92 C91 O30 142(2) . .
C92 C91 K2 92.8(15) . .
O30 C91 K2 51.5(10) . .
C92 C91 H91A 101.6 . .
O30 C91 H91A 101.6 . .
K2 C91 H91A 142.6 . .
C92 C91 H91B 101.6 . .
O30 C91 H91B 101.6 . .
K2 C91 H91B 106.0 . .
H91A C91 H91B 104.6 . .
C91 C92 O31 103.9(19) . .
C91 C92 H92A 111.0 . .
O31 C92 H92A 111.0 . .
C91 C92 H92B 111.0 . .
O31 C92 H92B 111.0 . .
H92A C92 H92B 109.0 . .
O31 C93 C94 109(2) . .
O31 C93 H93B 110.0 . .
C94 C93 H93B 110.0 . .
O31 C93 H93A 110.0 . .
C94 C93 H93A 110.0 . .
H93B C93 H93A 108.3 . .
C93 C94 C95 105.1(17) . .
C93 C94 H94B 110.7 . .
C95 C94 H94B 110.7 . .
C93 C94 H94A 110.7 . .
C95 C94 H94A 110.7 . .
H94B C94 H94A 108.8 . .
O32 C95 C96 93.9(18) . .
O32 C95 C94 52.2(12) . .
C96 C95 C94 143.4(17) . .
O32 C95 H95A 112.9 . .
C96 C95 H95A 112.9 . .
C94 C95 H95A 75.5 . .
O32 C95 H95B 112.9 . .
C96 C95 H95B 112.9 . .
C94 C95 H95B 95.2 . .
H95A C95 H95B 110.4 . .
O33 C96 C95 106(2) . .
O33 C96 H96A 110.5 . .
C95 C96 H96A 110.5 . .
O33 C96 H96B 110.5 . .
C95 C96 H96B 110.5 . .
H96A C96 H96B 108.7 . .
O33 C97 C98 157(3) . .
O33 C97 K2 72.2(14) . .
C98 C97 K2 98.6(16) . .
O33 C97 H97B 97.0 . .
C98 C97 H97B 97.0 . .
K2 C97 H97B 63.2 . .
O33 C97 H97A 97.0 . .
C98 C97 H97A 97.0 . .
K2 C97 H97A 160.7 . .
H97B C97 H97A 103.5 . .
O34 C98 C97 94.4(19) . .
O34 C98 H98A 112.9 . .
C97 C98 H98A 112.9 . .
O34 C98 H98B 112.9 . .
C97 C98 H98B 112.9 . .
H98A C98 H98B 110.3 . .
O35 K1 O1 157.6(5) . .
O35 K1 O24 76.5(5) . .
O1 K1 O24 82.6(3) . .
O35 K1 O28 83.9(5) . .
O1 K1 O28 99.7(4) . .
O24 K1 O28 119.8(4) . .
O35 K1 O26 72.7(5) . .
O1 K1 O26 121.6(4) . .
O24 K1 O26 105.6(4) . .
O28 K1 O26 121.8(4) . .
O35 K1 O27 75.2(5) . .
O1 K1 O27 125.9(4) . .
O24 K1 O27 151.4(4) . .
O28 K1 O27 61.1(4) . .
O26 K1 O27 61.6(4) . .
O35 K1 O25 96.9(5) . .
O1 K1 O25 78.9(3) . .
O24 K1 O25 59.0(4) . .
O28 K1 O25 178.2(4) . .
O26 K1 O25 60.0(4) . .
O27 K1 O25 120.7(4) . .
O35 K1 O23 62.6(5) . .
O1 K1 O23 99.8(4) . .
O24 K1 O23 60.1(4) . .
O28 K1 O23 60.3(4) . .
O26 K1 O23 135.0(4) . .
O27 K1 O23 109.2(4) . .
O25 K1 O23 118.7(4) . .
O10 K2 O32 93.4(4) . .
O10 K2 O31 85.8(4) . .
O32 K2 O31 59.9(4) . .
O10 K2 O30 104.1(4) . .
O32 K2 O30 121.1(5) . .
O31 K2 O30 65.8(5) . .
O10 K2 O29 104.0(4) . .
O32 K2 O29 160.9(5) . .
O31 K2 O29 128.3(5) . .
O30 K2 O29 62.6(5) . .
O10 K2 O34 114.6(5) . .
O32 K2 O34 104.5(5) . .
O31 K2 O34 156.1(5) . .
O30 K2 O34 117.1(5) . .
O29 K2 O34 61.2(5) . .
O10 K2 O33 124.1(4) . .
O32 K2 O33 46.1(5) . .
O31 K2 O33 97.6(5) . .
O30 K2 O33 128.3(5) . .
O29 K2 O33 115.6(5) . .
O34 K2 O33 61.1(6) . .
O10 K2 C97 124.8(5) . .
O32 K2 C97 67.5(6) . .
O31 K2 C97 120.1(6) . .
O30 K2 C97 130.5(6) . .
O29 K2 C97 95.6(6) . .
O34 K2 C97 38.3(6) . .
O33 K2 C97 22.8(5) . .
O10 K2 C91 97.3(5) . .
O32 K2 C91 99.3(5) . .
O31 K2 C91 41.9(5) . .
O30 K2 C91 24.0(4) . .
O29 K2 C91 86.5(6) . .
O34 K2 C91 138.4(5) . .
O33 K2 C91 121.8(6) . .
C97 K2 C91 135.5(6) . .
O10 K2 C90 99.2(4) . .
O32 K2 C90 142.3(5) . .
O31 K2 C90 85.6(5) . .
O30 K2 C90 21.2(5) . .
O29 K2 C90 43.0(5) . .
O34 K2 C90 102.2(6) . .
O33 K2 C90 136.7(5) . .
C97 K2 C90 128.1(6) . .
C91 K2 C90 44.1(6) . .
O10 K2 C87 114.0(5) . .
O32 K2 C87 140.3(6) . .
O31 K2 C87 145.1(6) . .
O30 K2 C87 81.1(6) . .
O29 K2 C87 22.7(5) . .
O34 K2 C87 38.8(6) . .
O33 K2 C87 94.2(6) . .
C97 K2 C87 73.2(7) . .
C91 K2 C87 104.8(6) . .
C90 K2 C87 63.7(6) . .
C38 N8 C39 122.8(12) . .
C38 N8 H8 118.6 . .
C39 N8 H8 118.6 . .
C8 N4 C9 126.5(11) . .
C8 N4 H4A 116.8 . .
C9 N4 H4A 116.8 . .
C68 N11 C65 124.8(14) . .
C68 N11 H11A 117.6 . .
C65 N11 H11A 117.6 . .
C31 N5 C28 129.0(12) . .
C31 N5 H5A 115.5 . .
C28 N5 H5A 115.5 . .
C68 N12 C69 128.8(13) . .
C68 N12 H12 115.6 . .
C69 N12 H12 115.6 . .
C1 N2 C2 124.0(12) . .
C1 N2 H2 118.0 . .
C2 N2 H2 118.0 . .
C8 N3 C7 127.9(11) . .
C8 N3 H3A 116.0 . .
C7 N3 H3A 116.0 . .
C44 N9 C45 129.4(13) . .
C44 N9 H9 115.3 . .
C45 N9 H9 115.3 . .
C1 N1 C37 124.2(14) . .
C1 N1 H1 117.9 . .
C37 N1 H1 117.9 . .
C31 N6 C32 126.9(14) . .
C31 N6 H6A 116.6 . .
C32 N6 H6A 116.6 . .
C45 N10 C46 127.5(15) . .
C45 N10 H10A 116.2 . .
C46 N10 H10A 116.2 . .
C38 N7 C74 122.8(12) . .
C38 N7 H7 118.6 . .
C74 N7 H7 118.6 . .
C1 O1 K1 135.0(10) . .
C12 O3 C15 119.0(12) . .
C16 O4 C17 128.3(16) . .
C18 O5 C19 111.6(19) . .
C21 O6 C20 116.7(16) . .
C23 O7 C22 107.0(12) . .
C25 O8 C24 117.1(10) . .
C38 O10 K2 137.1(10) . .
C49 O12 C52 119.6(19) . .
C54 O13 C53 96(3) . .
C56 O14 C55 109(3) . .
C59 C58 O15 69.9(14) . .
C60 O16 C59 148(3) . .
C62 O17 C61 111(2) . .
C77 O23 C76 115.1(16) . .
C77 O23 K1 113.5(10) . .
C76 O23 K1 110.2(10) . .
C79 O24 N13 114.3(14) . .
C79 O24 K1 117.6(12) . .
N13 O24 K1 116.0(9) . .
C81 O25 C80 116.3(15) . .
C81 O25 K1 110.8(11) . .
C80 O25 K1 114.0(10) . .
C83 O26 C82 115.2(17) . .
C83 O26 K1 116.4(12) . .
C82 O26 K1 114.2(11) . .
C85 O27 C84 108.5(15) . .
C85 O27 K1 111.7(10) . .
C84 O27 K1 109.8(10) . .
C75 O28 C86 115.9(14) . .
C75 O28 K1 115.5(11) . .
C86 O28 K1 112.5(10) . .
C89 O29 C87 117.1(19) . .
C89 O29 K2 116.4(13) . .
C87 O29 K2 109.7(14) . .
C90 O30 C91 136(2) . .
C90 O30 K2 112.3(14) . .
C91 O30 K2 104.6(12) . .
C93 O31 C92 102.9(18) . .
C93 O31 K2 126.5(15) . .
C92 O31 K2 118.3(12) . .
C95 O32 K2 131.1(16) . .
C96 O33 C97 143(3) . .
C96 O33 K2 120.7(16) . .
C97 O33 K2 85.0(16) . .
C88 O34 C98 111(2) . .
C88 O34 K2 115.9(18) . .
C98 O34 K2 118.8(17) . .
O20 S O21 109.5(7) . .
O20 S O22 104.7(6) . .
O21 S O22 114.7(8) . .
O20 S O19 111.1(8) . .
O21 S O19 106.5(6) . .
O22 S O19 110.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.195(15) .
C1 N2 1.361(18) .
C1 N1 1.385(17) .
C2 C3 1.359(16) .
C2 C7 1.385(17) .
C2 N2 1.443(16) .
C3 C4 1.41(2) .
C3 H3 0.9500 .
C4 C5 1.32(2) .
C4 H4 0.9500 .
C5 C6 1.361(17) .
C5 H5 0.9500 .
C6 C7 1.372(17) .
C6 H6 0.9500 .
C7 N3 1.421(14) .
C8 O2 1.154(14) .
C8 N3 1.381(15) .
C8 N4 1.389(14) .
C9 C14 1.372(15) .
C9 C10 1.374(16) .
C9 N4 1.402(14) .
C10 C11 1.350(15) .
C10 H10 0.9500 .
C11 C12 1.353(16) .
C11 H11 0.9500 .
C12 C13 1.362(17) .
C12 O3 1.398(15) .
C13 C14 1.402(15) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 O3 1.449(16) .
C15 C16 1.48(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O4 1.46(2) .
C16 H16B 0.9900 .
C16 H16A 0.9900 .
C17 C18 1.63(3) .
C17 O4 1.65(2) .
C17 H17B 0.9900 .
C17 H17A 0.9900 .
C18 O5 1.36(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.45(2) .
C19 O5 1.60(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O6 1.51(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.39(2) .
C21 O6 1.458(15) .
C21 H21B 0.9900 .
C21 H21A 0.9900 .
C22 O7 1.533(17) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 O7 1.392(16) .
C23 C24 1.496(17) .
C23 H23B 0.9900 .
C23 H23A 0.9900 .
C24 O8 1.479(15) .
C24 H24B 0.9900 .
C24 H24A 0.9900 .
C25 C26 1.346(16) .
C25 O8 1.371(14) .
C25 C30 1.414(17) .
C26 C27 1.328(15) .
C26 H26 0.9500 .
C27 C28 1.389(16) .
C27 H27 0.9500 .
C28 C29 1.399(17) .
C28 N5 1.415(15) .
C29 C30 1.356(17) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 O9 1.204(15) .
C31 N5 1.362(15) .
C31 N6 1.381(17) .
C32 N6 1.389(17) .
C32 C37 1.43(2) .
C32 C33 1.46(2) .
C33 C34 1.40(2) .
C33 H33 0.9500 .
C34 C35 1.34(3) .
C34 H34 0.9500 .
C35 C36 1.55(3) .
C35 H35 0.9500 .
C36 C37 1.39(2) .
C36 H36 0.9500 .
C37 N1 1.39(2) .
C38 O10 1.247(15) .
C38 N7 1.345(16) .
C38 N8 1.357(15) .
C39 C44 1.374(19) .
C39 C40 1.386(19) .
C39 N8 1.411(15) .
C40 C41 1.394(18) .
C40 H40 0.9500 .
C41 C42 1.47(2) .
C41 H41 0.9500 .
C42 C43 1.330(19) .
C42 H42 0.9500 .
C43 C44 1.395(17) .
C43 H43 0.9500 .
C44 N9 1.373(17) .
C45 O11 1.220(16) .
C45 N10 1.359(18) .
C45 N9 1.404(18) .
C46 C47 1.36(2) .
C46 C51 1.39(2) .
C46 N10 1.403(19) .
C47 C48 1.40(2) .
C47 H47 0.9500 .
C48 C49 1.35(2) .
C48 H48 0.9500 .
C49 O12 1.33(2) .
C49 C50 1.36(2) .
C50 C51 1.39(2) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 O12 1.397(19) .
C52 C53 1.87(3) .
C52 H52B 0.9900 .
C52 H52A 0.9900 .
C53 O13 1.594(19) .
C53 H53B 0.9900 .
C53 H53A 0.9900 .
C54 C55 1.48(4) .
C54 O13 1.517(19) .
C54 H54B 0.9900 .
C54 H54A 0.9900 .
C55 O14 1.50(4) .
C55 H55B 0.9900 .
C55 H55A 0.9900 .
C56 O14 1.497(18) .
C56 C57 1.589(14) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 O15 1.18(4) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
O15 C58 1.555(15) .
C59 C58 1.16(5) .
C59 O16 1.618(19) .
C59 H59B 0.9900 .
C59 H59A 0.9900 .
C60 O16 1.30(3) .
C60 C61 1.537(14) .
C60 H60B 0.9900 .
C60 H60A 0.9900 .
C61 O17 1.501(16) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C67 1.32(3) .
C62 C63 1.34(2) .
C62 O17 1.44(3) .
C63 C64 1.35(2) .
C63 H63 0.9500 .
C64 C65 1.38(2) .
C64 H64 0.9500 .
C65 C66 1.386(19) .
C65 N11 1.411(19) .
C66 C67 1.41(2) .
C66 H66 0.9500 .
C67 H67 0.9500 .
C68 O18 1.200(15) .
C68 N11 1.346(19) .
C68 N12 1.394(19) .
C69 C74 1.36(2) .
C69 C70 1.419(19) .
C69 N12 1.426(19) .
C70 C71 1.35(2) .
C70 H70 0.9500 .
C71 C72 1.37(2) .
C71 H71 0.9500 .
C72 C73 1.387(18) .
C72 H72 0.9500 .
C73 C74 1.36(2) .
C73 H73 0.9500 .
C74 N7 1.439(15) .
C75 O28 1.318(18) .
C75 C76 1.48(2) .
C75 H75B 0.9900 .
C75 H75A 0.9900 .
C76 O23 1.48(2) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 O23 1.340(17) .
C77 N13 1.48(2) .
C77 H77B 0.9900 .
C77 H77A 0.9900 .
N13 O24 1.423(15) .
N13 H13A 0.9200 .
N13 H13B 0.9200 .
C79 O24 1.282(17) .
C79 C80 1.45(2) .
C79 H79B 0.9900 .
C79 H79A 0.9900 .
C80 O25 1.423(18) .
C80 H80B 0.9900 .
C80 H80A 0.9900 .
C81 O25 1.349(19) .
C81 C82 1.47(2) .
C81 H81B 0.9900 .
C81 H81A 0.9900 .
C82 O26 1.407(19) .
C82 H82B 0.9900 .
C82 H82A 0.9900 .
C83 O26 1.346(19) .
C83 C84 1.50(2) .
C83 H83B 0.9900 .
C83 H83A 0.9900 .
C84 O27 1.51(2) .
C84 H84B 0.9900 .
C84 H84A 0.9900 .
C85 O27 1.403(19) .
C85 C86 1.49(2) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 O28 1.474(17) .
C86 H86B 0.9900 .
C86 H86A 0.9900 .
C87 C88 1.34(3) .
C87 O29 1.44(3) .
C87 K2 3.51(2) .
C87 H87B 0.9900 .
C87 H87A 0.9900 .
C88 O34 1.21(3) .
C88 H88B 0.9900 .
C88 H88A 0.9900 .
C89 O29 1.38(2) .
C89 C90 1.48(3) .
C89 H89B 0.9900 .
C89 H89A 0.9900 .
C90 O30 1.36(2) .
C90 K2 3.47(2) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 C92 1.34(2) .
C91 O30 1.41(2) .
C91 K2 3.36(2) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 O31 1.51(2) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 O31 1.198(19) .
C93 C94 1.41(2) .
C93 H93B 0.9900 .
C93 H93A 0.9900 .
C94 C95 2.06(3) .
C94 H94B 0.9900 .
C94 H94A 0.9900 .
C95 O32 1.213(18) .
C95 C96 1.56(3) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 O33 1.22(2) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 O33 1.25(2) .
C97 C98 1.43(3) .
C97 K2 3.22(2) .
C97 H97B 0.9900 .
C97 H97A 0.9900 .
C98 O34 1.33(3) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
K1 O35 2.182(15) .
K1 O1 2.679(11) .
K1 O24 2.770(11) .
K1 O28 2.788(12) .
K1 O26 2.817(14) .
K1 O27 2.819(11) .
K1 O25 2.841(12) .
K1 O23 2.842(12) .
K2 O10 2.548(11) .
K2 O32 2.694(14) .
K2 O31 2.714(14) .
K2 O30 2.715(15) .
K2 O29 2.751(14) .
K2 O34 2.880(16) .
K2 O33 3.076(16) .
N8 H8 0.8800 .
N4 H4A 0.8800 .
N11 H11A 0.8800 .
N5 H5A 0.8800 .
N12 H12 0.8800 .
N2 H2 0.8800 .
N3 H3A 0.8800 .
N9 H9 0.8800 .
N1 H1 0.8800 .
N6 H6A 0.8800 .
N10 H10A 0.8800 .
N7 H7 0.8800 .
O19 S 1.435(9) .
O20 S 1.406(10) .
O21 S 1.408(9) .
O22 S 1.414(10) .
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
C7 C2 C3 C4 10(2) . . . .
N2 C2 C3 C4 -172.5(14) . . . .
C2 C3 C4 C5 -9(3) . . . .
C3 C4 C5 C6 7(3) . . . .
C4 C5 C6 C7 -4(2) . . . .
C5 C6 C7 C2 5(2) . . . .
C5 C6 C7 N3 178.8(13) . . . .
C3 C2 C7 C6 -8(2) . . . .
N2 C2 C7 C6 174.5(12) . . . .
C3 C2 C7 N3 178.3(12) . . . .
N2 C2 C7 N3 0.4(19) . . . .
C14 C9 C10 C11 2.0(18) . . . .
N4 C9 C10 C11 -178.2(11) . . . .
C9 C10 C11 C12 -2(2) . . . .
C10 C11 C12 C13 1(2) . . . .
C10 C11 C12 O3 -178.0(12) . . . .
C11 C12 C13 C14 0(2) . . . .
O3 C12 C13 C14 178.8(11) . . . .
C10 C9 C14 C13 -1.2(19) . . . .
N4 C9 C14 C13 179.0(11) . . . .
C12 C13 C14 C9 0.2(19) . . . .
O3 C15 C16 O4 -71(2) . . . .
O4 C17 C18 O5 100.5(18) . . . .
O5 C19 C20 O6 -92.7(17) . . . .
O6 C21 C22 O7 70(2) . . . .
O7 C23 C24 O8 -174.9(12) . . . .
O8 C25 C26 C27 -179.9(13) . . . .
C30 C25 C26 C27 1(2) . . . .
C25 C26 C27 C28 0(2) . . . .
C26 C27 C28 C29 0(2) . . . .
C26 C27 C28 N5 -179.9(12) . . . .
C27 C28 C29 C30 -1(2) . . . .
N5 C28 C29 C30 178.8(14) . . . .
C28 C29 C30 C25 2(2) . . . .
C26 C25 C30 C29 -2(2) . . . .
O8 C25 C30 C29 178.6(13) . . . .
N6 C32 C33 C34 178.7(17) . . . .
C37 C32 C33 C34 -4(3) . . . .
C32 C33 C34 C35 2(3) . . . .
C33 C34 C35 C36 9(4) . . . .
C34 C35 C36 C37 -15(3) . . . .
C35 C36 C37 N1 -172.7(16) . . . .
C35 C36 C37 C32 11(3) . . . .
N6 C32 C37 C36 173.6(17) . . . .
C33 C32 C37 C36 -3(3) . . . .
N6 C32 C37 N1 -3(3) . . . .
C33 C32 C37 N1 -179.5(16) . . . .
C44 C39 C40 C41 -2(2) . . . .
N8 C39 C40 C41 -179.0(13) . . . .
C39 C40 C41 C42 0(2) . . . .
C40 C41 C42 C43 3(2) . . . .
C41 C42 C43 C44 -3(2) . . . .
C40 C39 C44 N9 -180.0(13) . . . .
N8 C39 C44 N9 -3(2) . . . .
C40 C39 C44 C43 1(2) . . . .
N8 C39 C44 C43 178.1(12) . . . .
C42 C43 C44 N9 -177.4(14) . . . .
C42 C43 C44 C39 2(2) . . . .
C51 C46 C47 C48 -3(2) . . . .
N10 C46 C47 C48 179.6(14) . . . .
C46 C47 C48 C49 3(3) . . . .
C47 C48 C49 O12 179.9(16) . . . .
C47 C48 C49 C50 -4(3) . . . .
O12 C49 C50 C51 -177.7(15) . . . .
C48 C49 C50 C51 6(3) . . . .
C47 C46 C51 C50 5(2) . . . .
N10 C46 C51 C50 -177.9(15) . . . .
C49 C50 C51 C46 -6(3) . . . .
O12 C52 C53 O13 98(2) . . . .
O13 C54 C55 O14 -19(6) . . . .
O14 C56 C57 O15 104(3) . . . .
C56 C57 O15 C58 178(3) . . . .
O16 C60 C61 O17 9(7) . . . .
C67 C62 C63 C64 1(3) . . . .
O17 C62 C63 C64 -178.9(14) . . . .
C62 C63 C64 C65 -2(3) . . . .
C63 C64 C65 C66 1(2) . . . .
C63 C64 C65 N11 -176.1(13) . . . .
C64 C65 C66 C67 0(2) . . . .
N11 C65 C66 C67 177.0(13) . . . .
C63 C62 C67 C66 0(3) . . . .
O17 C62 C67 C66 179.9(14) . . . .
C65 C66 C67 C62 0(3) . . . .
C74 C69 C70 C71 1(2) . . . .
N12 C69 C70 C71 -178.8(14) . . . .
C69 C70 C71 C72 -4(3) . . . .
C70 C71 C72 C73 4(3) . . . .
C71 C72 C73 C74 -2(3) . . . .
C72 C73 C74 C69 0(3) . . . .
C72 C73 C74 N7 178.2(13) . . . .
C70 C69 C74 C73 1(2) . . . .
N12 C69 C74 C73 -179.4(13) . . . .
C70 C69 C74 N7 -177.6(13) . . . .
N12 C69 C74 N7 2(2) . . . .
O28 C75 C76 O23 -67(2) . . . .
O23 C77 N13 O24 62(2) . . . .
O24 C79 C80 O25 -58(2) . . . .
O25 C81 C82 O26 -70(2) . . . .
O26 C83 C84 O27 65(2) . . . .
O27 C85 C86 O28 -69(2) . . . .
O29 C87 C88 O34 -39(5) . . . .
K2 C87 C88 O34 -18(3) . . . .
O29 C89 C90 O30 52(3) . . . .
O29 C89 C90 K2 20.4(18) . . . .
O30 C91 C92 O31 -33(4) . . . .
K2 C91 C92 O31 -13.9(16) . . . .
O31 C93 C94 C95 94(2) . . . .
C93 C94 C95 O32 -104(2) . . . .
C93 C94 C95 C96 -130(3) . . . .
O32 C95 C96 O33 58(2) . . . .
C94 C95 C96 O33 78(4) . . . .
O33 C97 C98 O34 -89(7) . . . .
K2 C97 C98 O34 -25(2) . . . .
O33 C97 K2 O10 -96.2(15) . . . .
C98 C97 K2 O10 105.1(17) . . . .
O33 C97 K2 O32 -18.4(14) . . . .
C98 C97 K2 O32 -177.1(19) . . . .
O33 C97 K2 O31 11.3(17) . . . .
C98 C97 K2 O31 -147.4(16) . . . .
O33 C97 K2 O30 93.9(16) . . . .
C98 C97 K2 O30 -65(2) . . . .
O33 C97 K2 O29 152.3(15) . . . .
C98 C97 K2 O29 -6.3(17) . . . .
O33 C97 K2 O34 177(2) . . . .
C98 C97 K2 O34 18.6(15) . . . .
C98 C97 K2 O33 -159(3) . . . .
O33 C97 K2 C91 61.6(18) . . . .
C98 C97 K2 C91 -97.0(19) . . . .
O33 C97 K2 C90 121.3(15) . . . .
C98 C97 K2 C90 -37(2) . . . .
O33 C97 K2 C87 155.9(16) . . . .
C98 C97 K2 C87 -2.8(17) . . . .
C92 C91 K2 O10 86.6(16) . . . .
O30 C91 K2 O10 -108.5(13) . . . .
C92 C91 K2 O32 -8.0(16) . . . .
O30 C91 K2 O32 156.9(13) . . . .
C92 C91 K2 O31 11.2(13) . . . .
O30 C91 K2 O31 176.1(17) . . . .
C92 C91 K2 O30 -165(3) . . . .
C92 C91 K2 O29 -169.6(16) . . . .
O30 C91 K2 O29 -4.7(13) . . . .
C92 C91 K2 O34 -132.5(15) . . . .
O30 C91 K2 O34 32.4(17) . . . .
C92 C91 K2 O33 -51.5(17) . . . .
O30 C91 K2 O33 113.4(13) . . . .
C92 C91 K2 C97 -75.2(18) . . . .
O30 C91 K2 C97 89.7(16) . . . .
C92 C91 K2 C90 -177.7(19) . . . .
O30 C91 K2 C90 -12.8(12) . . . .
C92 C91 K2 C87 -156.1(15) . . . .
O30 C91 K2 C87 8.7(14) . . . .
O30 C90 K2 O10 105.4(14) . . . .
C89 C90 K2 O10 -114.6(13) . . . .
O30 C90 K2 O32 -2.5(19) . . . .
C89 C90 K2 O32 137.6(13) . . . .
O30 C90 K2 O31 20.3(14) . . . .
C89 C90 K2 O31 160.4(14) . . . .
C89 C90 K2 O30 140(2) . . . .
O30 C90 K2 O29 -153.8(18) . . . .
C89 C90 K2 O29 -13.8(12) . . . .
O30 C90 K2 O34 -136.8(15) . . . .
C89 C90 K2 O34 3.3(14) . . . .
O30 C90 K2 O33 -76.2(17) . . . .
C89 C90 K2 O33 63.8(16) . . . .
O30 C90 K2 C97 -105.1(16) . . . .
C89 C90 K2 C97 35.0(17) . . . .
O30 C90 K2 C91 14.4(13) . . . .
C89 C90 K2 C91 154.4(17) . . . .
O30 C90 K2 C87 -142.3(16) . . . .
C89 C90 K2 C87 -2.3(13) . . . .
C88 C87 K2 O10 -89(2) . . . .
O29 C87 K2 O10 67.9(15) . . . .
C88 C87 K2 O32 40(2) . . . .
O29 C87 K2 O32 -162.6(12) . . . .
C88 C87 K2 O31 150.7(17) . . . .
O29 C87 K2 O31 -51.9(19) . . . .
C88 C87 K2 O30 169(2) . . . .
O29 C87 K2 O30 -33.6(14) . . . .
C88 C87 K2 O29 -157(3) . . . .
C88 C87 K2 O34 10.6(18) . . . .
O29 C87 K2 O34 168(2) . . . .
C88 C87 K2 O33 41(2) . . . .
O29 C87 K2 O33 -161.7(14) . . . .
C88 C87 K2 C97 32(2) . . . .
O29 C87 K2 C97 -170.8(16) . . . .
C88 C87 K2 C91 165.5(19) . . . .
O29 C87 K2 C91 -37.2(15) . . . .
C88 C87 K2 C90 -178(2) . . . .
O29 C87 K2 C90 -20.6(13) . . . .
O10 C38 N8 C39 13(2) . . . .
N7 C38 N8 C39 -169.4(14) . . . .
C44 C39 N8 C38 112.5(17) . . . .
C40 C39 N8 C38 -70.1(19) . . . .
O2 C8 N4 C9 -9(2) . . . .
N3 C8 N4 C9 168.6(10) . . . .
C14 C9 N4 C8 -176.0(11) . . . .
C10 C9 N4 C8 4.2(19) . . . .
O18 C68 N11 C65 2(3) . . . .
N12 C68 N11 C65 -177.6(12) . . . .
C64 C65 N11 C68 -151.7(15) . . . .
C66 C65 N11 C68 31(2) . . . .
O9 C31 N5 C28 3(3) . . . .
N6 C31 N5 C28 -178.0(14) . . . .
C27 C28 N5 C31 159.4(15) . . . .
C29 C28 N5 C31 -21(2) . . . .
O18 C68 N12 C69 -2(2) . . . .
N11 C68 N12 C69 177.1(13) . . . .
C74 C69 N12 C68 163.2(14) . . . .
C70 C69 N12 C68 -17(2) . . . .
O1 C1 N2 C2 12(2) . . . .
N1 C1 N2 C2 -173.3(11) . . . .
C3 C2 N2 C1 -56.9(19) . . . .
C7 C2 N2 C1 121.0(14) . . . .
O2 C8 N3 C7 -6(2) . . . .
N4 C8 N3 C7 176.7(11) . . . .
C6 C7 N3 C8 30.5(19) . . . .
C2 C7 N3 C8 -155.4(13) . . . .
C39 C44 N9 C45 -153.9(14) . . . .
C43 C44 N9 C45 25(2) . . . .
O11 C45 N9 C44 -3(3) . . . .
N10 C45 N9 C44 175.3(13) . . . .
O1 C1 N1 C37 -7(2) . . . .
N2 C1 N1 C37 177.8(14) . . . .
C36 C37 N1 C1 53(2) . . . .
C32 C37 N1 C1 -130.7(17) . . . .
O9 C31 N6 C32 6(3) . . . .
N5 C31 N6 C32 -173.3(15) . . . .
C37 C32 N6 C31 145.1(17) . . . .
C33 C32 N6 C31 -38(3) . . . .
O11 C45 N10 C46 -12(3) . . . .
N9 C45 N10 C46 170.2(14) . . . .
C47 C46 N10 C45 -154.1(15) . . . .
C51 C46 N10 C45 29(3) . . . .
O10 C38 N7 C74 -5(2) . . . .
N8 C38 N7 C74 177.0(14) . . . .
C73 C74 N7 C38 63(2) . . . .
C69 C74 N7 C38 -118.5(17) . . . .
N2 C1 O1 K1 -100.2(19) . . . .
N1 C1 O1 K1 85.9(18) . . . .
O35 K1 O1 C1 59(2) . . . .
O24 K1 O1 C1 37.1(16) . . . .
O28 K1 O1 C1 156.2(16) . . . .
O26 K1 O1 C1 -66.7(17) . . . .
O27 K1 O1 C1 -142.6(15) . . . .
O25 K1 O1 C1 -22.6(16) . . . .
O23 K1 O1 C1 94.9(16) . . . .
C11 C12 O3 C15 -178.0(14) . . . .
C13 C12 O3 C15 3(2) . . . .
C16 C15 O3 C12 -173.1(15) . . . .
C15 C16 O4 C17 -98(2) . . . .
C18 C17 O4 C16 -82(2) . . . .
C17 C18 O5 C19 -169.7(16) . . . .
C20 C19 O5 C18 -171.1(19) . . . .
C22 C21 O6 C20 -174.9(17) . . . .
C19 C20 O6 C21 -172.1(17) . . . .
C24 C23 O7 C22 -178.5(13) . . . .
C21 C22 O7 C23 -163.0(16) . . . .
C26 C25 O8 C24 -3(2) . . . .
C30 C25 O8 C24 175.8(12) . . . .
C23 C24 O8 C25 -173.7(12) . . . .
N7 C38 O10 K2 105.2(17) . . . .
N8 C38 O10 K2 -77.2(19) . . . .
O32 K2 O10 C38 3.4(14) . . . .
O31 K2 O10 C38 -56.0(14) . . . .
O30 K2 O10 C38 -119.8(14) . . . .
O29 K2 O10 C38 175.4(14) . . . .
O34 K2 O10 C38 111.1(14) . . . .
O33 K2 O10 C38 40.4(16) . . . .
C97 K2 O10 C38 68.2(16) . . . .
C91 K2 O10 C38 -96.4(15) . . . .
C90 K2 O10 C38 -140.9(14) . . . .
C87 K2 O10 C38 153.8(14) . . . .
C48 C49 O12 C52 -5(3) . . . .
C50 C49 O12 C52 178.6(17) . . . .
C53 C52 O12 C49 168.9(17) . . . .
C55 C54 O13 C53 -178(3) . . . .
C52 C53 O13 C54 -130(2) . . . .
C57 C56 O14 C55 147(3) . . . .
C54 C55 O14 C56 154(4) . . . .
O16 C59 C58 O15 -111(2) . . . .
C57 O15 C58 C59 -165(4) . . . .
C61 C60 O16 C59 -150(5) . . . .
C58 C59 O16 C60 -169(6) . . . .
C67 C62 O17 C61 5(3) . . . .
C63 C62 O17 C61 -175.2(17) . . . .
C60 C61 O17 C62 -130(2) . . . .
N13 C77 O23 C76 -174.1(15) . . . .
N13 C77 O23 K1 -46(2) . . . .
C75 C76 O23 C77 -176.2(16) . . . .
C75 C76 O23 K1 53.8(16) . . . .
O35 K1 O23 C77 104.6(15) . . . .
O1 K1 O23 C77 -60.7(14) . . . .
O24 K1 O23 C77 14.9(13) . . . .
O28 K1 O23 C77 -156.3(15) . . . .
O26 K1 O23 C77 97.0(14) . . . .
O27 K1 O23 C77 165.6(13) . . . .
O25 K1 O23 C77 22.0(15) . . . .
O35 K1 O23 C76 -124.6(12) . . . .
O1 K1 O23 C76 70.1(11) . . . .
O24 K1 O23 C76 145.7(12) . . . .
O28 K1 O23 C76 -25.5(10) . . . .
O26 K1 O23 C76 -132.2(11) . . . .
O27 K1 O23 C76 -63.5(11) . . . .
O25 K1 O23 C76 152.8(10) . . . .
C80 C79 O24 N13 -174.0(16) . . . .
C80 C79 O24 K1 45(2) . . . .
C77 N13 O24 C79 172.9(17) . . . .
C77 N13 O24 K1 -45.3(17) . . . .
O35 K1 O24 C79 91.9(15) . . . .
O1 K1 O24 C79 -96.4(14) . . . .
O28 K1 O24 C79 166.7(13) . . . .
O26 K1 O24 C79 24.5(15) . . . .
O27 K1 O24 C79 83.2(16) . . . .
O25 K1 O24 C79 -14.9(13) . . . .
O23 K1 O24 C79 157.9(15) . . . .
O35 K1 O24 N13 -48.6(12) . . . .
O1 K1 O24 N13 123.2(11) . . . .
O28 K1 O24 N13 26.2(13) . . . .
O26 K1 O24 N13 -116.0(11) . . . .
O27 K1 O24 N13 -57.2(15) . . . .
O25 K1 O24 N13 -155.4(12) . . . .
O23 K1 O24 N13 17.4(11) . . . .
C82 C81 O25 C80 -175.9(16) . . . .
C82 C81 O25 K1 52(2) . . . .
C79 C80 O25 C81 -90(2) . . . .
C79 C80 O25 K1 40.9(18) . . . .
O35 K1 O25 C81 48.5(13) . . . .
O1 K1 O25 C81 -153.8(13) . . . .
O24 K1 O25 C81 118.2(13) . . . .
O28 K1 O25 C81 166(13) . . . .
O26 K1 O25 C81 -17.0(12) . . . .
O27 K1 O25 C81 -28.4(14) . . . .
O23 K1 O25 C81 111.0(13) . . . .
O35 K1 O25 C80 -85.0(12) . . . .
O1 K1 O25 C80 72.7(12) . . . .
O24 K1 O25 C80 -15.3(11) . . . .
O28 K1 O25 C80 33(14) . . . .
O26 K1 O25 C80 -150.4(13) . . . .
O27 K1 O25 C80 -161.9(11) . . . .
O23 K1 O25 C80 -22.5(13) . . . .
C84 C83 O26 C82 178.2(17) . . . .
C84 C83 O26 K1 -44(2) . . . .
C81 C82 O26 C83 -173.4(17) . . . .
C81 C82 O26 K1 48.0(19) . . . .
O35 K1 O26 C83 95.1(14) . . . .
O1 K1 O26 C83 -103.8(14) . . . .
O24 K1 O26 C83 165.3(13) . . . .
O28 K1 O26 C83 24.0(15) . . . .
O27 K1 O26 C83 13.0(13) . . . .
O25 K1 O26 C83 -155.9(15) . . . .
O23 K1 O26 C83 102.2(14) . . . .
O35 K1 O26 C82 -126.9(14) . . . .
O1 K1 O26 C82 34.1(15) . . . .
O24 K1 O26 C82 -56.7(14) . . . .
O28 K1 O26 C82 162.0(13) . . . .
O27 K1 O26 C82 151.0(15) . . . .
O25 K1 O26 C82 -17.9(13) . . . .
O23 K1 O26 C82 -119.8(13) . . . .
C86 C85 O27 C84 -178.9(15) . . . .
C86 C85 O27 K1 60.0(18) . . . .
C83 C84 O27 C85 -172.3(17) . . . .
C83 C84 O27 K1 -49.9(19) . . . .
O35 K1 O27 C85 61.9(14) . . . .
O1 K1 O27 C85 -109.9(13) . . . .
O24 K1 O27 C85 70.6(17) . . . .
O28 K1 O27 C85 -29.3(13) . . . .
O26 K1 O27 C85 140.0(15) . . . .
O25 K1 O27 C85 151.2(13) . . . .
O23 K1 O27 C85 8.4(15) . . . .
O35 K1 O27 C84 -58.6(12) . . . .
O1 K1 O27 C84 129.6(11) . . . .
O24 K1 O27 C84 -49.9(15) . . . .
O28 K1 O27 C84 -149.8(13) . . . .
O26 K1 O27 C84 19.5(11) . . . .
O25 K1 O27 C84 30.8(13) . . . .
O23 K1 O27 C84 -112.0(12) . . . .
C76 C75 O28 C86 178.5(18) . . . .
C76 C75 O28 K1 44(2) . . . .
C85 C86 O28 C75 -95(2) . . . .
C85 C86 O28 K1 40.7(19) . . . .
O35 K1 O28 C75 53.4(14) . . . .
O1 K1 O28 C75 -104.3(14) . . . .
O24 K1 O28 C75 -17.3(15) . . . .
O26 K1 O28 C75 118.7(13) . . . .
O27 K1 O28 C75 129.8(15) . . . .
O25 K1 O28 C75 -65(14) . . . .
O23 K1 O28 C75 -8.4(13) . . . .
O35 K1 O28 C86 -82.8(13) . . . .
O1 K1 O28 C86 119.5(12) . . . .
O24 K1 O28 C86 -153.5(12) . . . .
O26 K1 O28 C86 -17.5(14) . . . .
O27 K1 O28 C86 -6.4(12) . . . .
O25 K1 O28 C86 159(13) . . . .
O23 K1 O28 C86 -144.7(13) . . . .
C90 C89 O29 C87 -162(2) . . . .
C90 C89 O29 K2 -29(3) . . . .
C88 C87 O29 C89 164(3) . . . .
K2 C87 O29 C89 136(2) . . . .
C88 C87 O29 K2 28(4) . . . .
O10 K2 O29 C89 104.8(15) . . . .
O32 K2 O29 C89 -100(2) . . . .
O31 K2 O29 C89 8.9(18) . . . .
O30 K2 O29 C89 6.0(15) . . . .
O34 K2 O29 C89 -144.5(17) . . . .
O33 K2 O29 C89 -115.6(16) . . . .
C97 K2 O29 C89 -127.2(16) . . . .
C91 K2 O29 C89 8.2(16) . . . .
C90 K2 O29 C89 16.4(15) . . . .
C87 K2 O29 C89 -136(2) . . . .
O10 K2 O29 C87 -119.2(14) . . . .
O32 K2 O29 C87 36(2) . . . .
O31 K2 O29 C87 144.9(14) . . . .
O30 K2 O29 C87 142.0(16) . . . .
O34 K2 O29 C87 -8.6(14) . . . .
O33 K2 O29 C87 20.3(16) . . . .
C97 K2 O29 C87 8.8(15) . . . .
C91 K2 O29 C87 144.2(15) . . . .
C90 K2 O29 C87 152.4(17) . . . .
C89 C90 O30 C91 170(2) . . . .
K2 C90 O30 C91 -144(3) . . . .
C89 C90 O30 K2 -46(2) . . . .
C92 C91 O30 C90 171(3) . . . .
K2 C91 O30 C90 146(3) . . . .
C92 C91 O30 K2 25(4) . . . .
O10 K2 O30 C90 -78.9(15) . . . .
O32 K2 O30 C90 178.2(14) . . . .
O31 K2 O30 C90 -157.7(16) . . . .
O29 K2 O30 C90 19.8(14) . . . .
O34 K2 O30 C90 48.7(16) . . . .
O33 K2 O30 C90 122.0(15) . . . .
C97 K2 O30 C90 92.5(16) . . . .
C91 K2 O30 C90 -155(2) . . . .
C87 K2 O30 C90 33.7(15) . . . .
O10 K2 O30 C91 75.9(13) . . . .
O32 K2 O30 C91 -26.9(15) . . . .
O31 K2 O30 C91 -2.8(12) . . . .
O29 K2 O30 C91 174.7(15) . . . .
O34 K2 O30 C91 -156.4(13) . . . .
O33 K2 O30 C91 -83.1(14) . . . .
C97 K2 O30 C91 -112.7(15) . . . .
C90 K2 O30 C91 155(2) . . . .
C87 K2 O30 C91 -171.4(14) . . . .
C94 C93 O31 C92 178.4(17) . . . .
C94 C93 O31 K2 -41(3) . . . .
C91 C92 O31 C93 165(2) . . . .
C91 C92 O31 K2 20(2) . . . .
O10 K2 O31 C93 107.2(19) . . . .
O32 K2 O31 C93 10.9(18) . . . .
O30 K2 O31 C93 -145(2) . . . .
O29 K2 O31 C93 -148.1(18) . . . .
O34 K2 O31 C93 -43(3) . . . .
O33 K2 O31 C93 -17(2) . . . .
C97 K2 O31 C93 -21(2) . . . .
C91 K2 O31 C93 -147(2) . . . .
C90 K2 O31 C93 -153.2(19) . . . .
C87 K2 O31 C93 -125(2) . . . .
O10 K2 O31 C92 -117.1(13) . . . .
O32 K2 O31 C92 146.6(14) . . . .
O30 K2 O31 C92 -9.6(13) . . . .
O29 K2 O31 C92 -12.4(15) . . . .
O34 K2 O31 C92 93.0(17) . . . .
O33 K2 O31 C92 119.0(13) . . . .
C97 K2 O31 C92 114.7(14) . . . .
C91 K2 O31 C92 -11.3(13) . . . .
C90 K2 O31 C92 -17.5(13) . . . .
C87 K2 O31 C92 10.3(18) . . . .
C96 C95 O32 K2 -78(2) . . . .
C94 C95 O32 K2 117.4(19) . . . .
O10 K2 O32 C95 -175(2) . . . .
O31 K2 O32 C95 -91(2) . . . .
O30 K2 O32 C95 -66(2) . . . .
O29 K2 O32 C95 30(3) . . . .
O34 K2 O32 C95 69(2) . . . .
O33 K2 O32 C95 49(2) . . . .
C97 K2 O32 C95 59(2) . . . .
C91 K2 O32 C95 -77(2) . . . .
C90 K2 O32 C95 -65(2) . . . .
C87 K2 O32 C95 50(2) . . . .
C95 C96 O33 C97 -163(3) . . . .
C95 C96 O33 K2 -34(3) . . . .
C98 C97 O33 C96 -154(5) . . . .
K2 C97 O33 C96 138(4) . . . .
C98 C97 O33 K2 69(7) . . . .
O10 K2 O33 C96 -52(2) . . . .
O32 K2 O33 C96 4.2(19) . . . .
O31 K2 O33 C96 38(2) . . . .
O30 K2 O33 C96 103(2) . . . .
O29 K2 O33 C96 177(2) . . . .
O34 K2 O33 C96 -154(2) . . . .
C97 K2 O33 C96 -152(3) . . . .
C91 K2 O33 C96 75(2) . . . .
C90 K2 O33 C96 130(2) . . . .
C87 K2 O33 C96 -175(2) . . . .
O10 K2 O33 C97 99.7(15) . . . .
O32 K2 O33 C97 156.1(18) . . . .
O31 K2 O33 C97 -170.2(15) . . . .
O30 K2 O33 C97 -105.1(16) . . . .
O29 K2 O33 C97 -30.8(16) . . . .
O34 K2 O33 C97 -1.9(14) . . . .
C91 K2 O33 C97 -133.4(15) . . . .
C90 K2 O33 C97 -78.4(17) . . . .
C87 K2 O33 C97 -23.1(16) . . . .
C87 C88 O34 C98 -115(3) . . . .
C87 C88 O34 K2 25(4) . . . .
C97 C98 O34 C88 171(2) . . . .
C97 C98 O34 K2 33(2) . . . .
O10 K2 O34 C88 85(2) . . . .
O32 K2 O34 C88 -174(2) . . . .
O31 K2 O34 C88 -128(2) . . . .
O30 K2 O34 C88 -37(2) . . . .
O29 K2 O34 C88 -8(2) . . . .
O33 K2 O34 C88 -158(2) . . . .
C97 K2 O34 C88 -159(3) . . . .
C91 K2 O34 C88 -51(3) . . . .
C90 K2 O34 C88 -21(2) . . . .
C87 K2 O34 C88 -13(2) . . . .
O10 K2 O34 C98 -138.4(18) . . . .
O32 K2 O34 C98 -37.7(19) . . . .
O31 K2 O34 C98 8(3) . . . .
O30 K2 O34 C98 99.3(19) . . . .
O29 K2 O34 C98 128.6(19) . . . .
O33 K2 O34 C98 -21.5(17) . . . .
C97 K2 O34 C98 -22.7(17) . . . .
C91 K2 O34 C98 85(2) . . . .
C90 K2 O34 C98 115.5(18) . . . .
C87 K2 O34 C98 123(2) . . . .
