#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/44/7204494.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_7204494
loop_
_publ_author_name
'Iris Thondorf'
'Frank Broda'
'Kari Rissanen'
'Myroslav Vysotsky'
'Volker Böhmer'
_publ_contact_author             'Rissanen, Kari'
_publ_section_title
;
 Dimeric capsules of tetraurea calix[4]arenes. MD simulations and X-ray
 structure, a comparison
;
_journal_issue                   11
_journal_name_full               'J. Chem. Soc., Perkin Trans. 2'
_journal_page_first              1796
_journal_page_last               1800
_journal_paper_doi               10.1039/b207082k
_journal_year                    2002
_chemical_formula_sum            'C170.25 H216.75 Cl4 F6 N17 O16 P'
_chemical_formula_weight         3044.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.553(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   19.685(5)
_cell_length_b                   35.565(5)
_cell_length_c                   23.159(5)
_cell_measurement_reflns_used    10518
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.91
_cell_volume                     16197(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_measured_fraction_theta_full 0.635
_diffrn_measured_fraction_theta_max 0.635
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27283
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6489
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1963
_refine_ls_number_reflns         18947
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0904
_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)+(0.0545P)²+53.2409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2179
_reflns_number_gt                11998
_reflns_number_total             18947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207082k.txt
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7204494
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O39 O 0.93654(19) 0.26604(11) 0.15050(19) 0.0464(12) Uani 1 1 d . . .
O50 O 1.0038(2) 0.25144(11) -0.1564(2) 0.0517(12) Uani 1 1 d . . .
O61 O 0.62815(19) 0.24634(11) -0.1850(2) 0.0528(13) Uani 1 1 d . . .
O72 O 0.5643(2) 0.27827(12) 0.1148(2) 0.0571(14) Uani 1 1 d . . .
O73 O 0.73119(19) 0.42858(10) 0.04450(19) 0.0447(12) Uani 1 1 d . . .
O79 O 0.69718(19) 0.41501(10) -0.09132(19) 0.0464(12) Uani 1 1 d . . .
O85 O 0.8460(2) 0.41160(10) -0.12941(19) 0.0439(11) Uani 1 1 d . . .
O91 O 0.86894(18) 0.41325(10) -0.00217(19) 0.0411(11) Uani 1 1 d . . .
N29 N 1.0117(2) 0.29009(13) 0.0885(2) 0.0426(14) Uani 1 1 d . . .
H29 H 1.0517 0.2873 0.0756 0.051 Uiso 1 1 calc R . .
N31 N 1.0387(2) 0.23689(13) 0.1408(2) 0.0472(15) Uani 1 1 d . . .
H31 H 1.0754 0.2370 0.1220 0.057 Uiso 1 1 calc R . .
N40 N 0.8932(2) 0.26220(13) -0.1879(2) 0.0459(15) Uani 1 1 d . . .
H40 H 0.8585 0.2513 -0.2043 0.055 Uiso 1 1 calc R . .
N42 N 0.9462(2) 0.20848(13) -0.2140(2) 0.0478(15) Uani 1 1 d . . .
H42 H 0.9059 0.2032 -0.2276 0.057 Uiso 1 1 calc R . .
N51 N 0.5674(2) 0.27643(13) -0.1182(2) 0.0422(14) Uani 1 1 d . . .
H51 H 0.5338 0.2738 -0.0960 0.051 Uiso 1 1 calc R . .
N53 N 0.5304(2) 0.21987(13) -0.1557(2) 0.0458(15) Uani 1 1 d . . .
H53 H 0.4981 0.2223 -0.1322 0.055 Uiso 1 1 calc R . .
N62 N 0.6705(2) 0.29349(14) 0.1517(2) 0.0484(15) Uani 1 1 d . . .
H62 H 0.7021 0.2859 0.1758 0.058 Uiso 1 1 calc R . .
N64 N 0.6103(3) 0.24669(14) 0.1936(2) 0.0488(15) Uani 1 1 d . . .
H64 H 0.6438 0.2464 0.2188 0.059 Uiso 1 1 calc R . .
C1 C 0.8915(3) 0.37076(15) 0.0770(3) 0.0350(16) Uani 1 1 d . . .
C2 C 0.9259(3) 0.33973(15) 0.0991(3) 0.0382(16) Uani 1 1 d . . .
H2 H 0.9177 0.3313 0.1362 0.046 Uiso 1 1 calc R . .
C3 C 0.9728(3) 0.32089(16) 0.0660(3) 0.0401(17) Uani 1 1 d . . .
C4 C 0.9847(3) 0.33317(15) 0.0106(3) 0.0386(17) Uani 1 1 d . . .
H4 H 1.0156 0.3204 -0.0114 0.046 Uiso 1 1 calc R . .
C5 C 0.9509(3) 0.36434(15) -0.0125(3) 0.0341(16) Uani 1 1 d . . .
C6 C 0.9630(3) 0.37621(16) -0.0742(3) 0.0428(18) Uani 1 1 d . . .
H6A H 1.0095 0.3704 -0.0831 0.051 Uiso 1 1 calc R . .
H6B H 0.9568 0.4032 -0.0777 0.051 Uiso 1 1 calc R . .
C7 C 0.9146(3) 0.35637(15) -0.1173(3) 0.0345(16) Uani 1 1 d . . .
C8 C 0.9276(3) 0.31926(16) -0.1322(3) 0.0387(16) Uani 1 1 d . . .
H8 H 0.9674 0.3077 -0.1181 0.046 Uiso 1 1 calc R . .
C9 C 0.8821(3) 0.29921(15) -0.1678(3) 0.0371(16) Uani 1 1 d . . .
C10 C 0.8206(3) 0.31604(15) -0.1848(3) 0.0370(16) Uani 1 1 d . . .
H10 H 0.7883 0.3020 -0.2059 0.044 Uiso 1 1 calc R . .
C11 C 0.8058(3) 0.35298(15) -0.1712(3) 0.0355(16) Uani 1 1 d . . .
C12 C 0.7355(3) 0.36929(16) -0.1865(3) 0.0403(17) Uani 1 1 d . . .
H12A H 0.7382 0.3965 -0.1867 0.048 Uiso 1 1 calc R . .
H12B H 0.7208 0.3612 -0.2250 0.048 Uiso 1 1 calc R . .
C13 C 0.6837(3) 0.35705(15) -0.1441(3) 0.0354(16) Uani 1 1 d . . .
C14 C 0.6517(3) 0.32240(16) -0.1511(3) 0.0410(17) Uani 1 1 d . . .
H14 H 0.6615 0.3073 -0.1825 0.049 Uiso 1 1 calc R . .
C15 C 0.6051(3) 0.30999(15) -0.1119(3) 0.0363(16) Uani 1 1 d . . .
C16 C 0.5939(3) 0.33230(16) -0.0635(3) 0.0373(16) Uani 1 1 d . . .
H16 H 0.5650 0.3235 -0.0358 0.045 Uiso 1 1 calc R . .
C17 C 0.6244(3) 0.36717(15) -0.0556(3) 0.0371(16) Uani 1 1 d . . .
C18 C 0.6129(3) 0.38916(16) -0.0008(3) 0.0424(18) Uani 1 1 d . . .
H18A H 0.5657 0.3869 0.0090 0.051 Uiso 1 1 calc R . .
H18B H 0.6224 0.4156 -0.0072 0.051 Uiso 1 1 calc R . .
C19 C 0.6591(3) 0.37440(16) 0.0494(3) 0.0399(17) Uani 1 1 d . . .
C20 C 0.6418(3) 0.34118(16) 0.0766(3) 0.0412(17) Uani 1 1 d . . .
H20 H 0.6004 0.3296 0.0672 0.049 Uiso 1 1 calc R . .
C21 C 0.6859(3) 0.32543(16) 0.1178(3) 0.0416(17) Uani 1 1 d . . .
C22 C 0.7496(3) 0.34188(16) 0.1283(3) 0.0404(17) Uani 1 1 d . . .
H22 H 0.7807 0.3301 0.1538 0.048 Uiso 1 1 calc R . .
C23 C 0.7678(3) 0.37511(16) 0.1022(3) 0.0387(17) Uani 1 1 d . . .
C24 C 0.8391(3) 0.39066(16) 0.1129(3) 0.0399(17) Uani 1 1 d . . .
H24A H 0.8522 0.3880 0.1536 0.048 Uiso 1 1 calc R . .
H24B H 0.8390 0.4173 0.1037 0.048 Uiso 1 1 calc R . .
C25 C 0.7193(3) 0.39314(15) 0.0651(3) 0.0363(16) Uani 1 1 d . . .
C26 C 0.6679(3) 0.37963(15) -0.0971(3) 0.0388(17) Uani 1 1 d . . .
C27 C 0.8558(3) 0.37397(15) -0.1402(3) 0.0364(16) Uani 1 1 d . . .
C28 C 0.9039(3) 0.38268(14) 0.0210(3) 0.0331(16) Uani 1 1 d . . .
C30 C 0.9918(3) 0.26447(16) 0.1285(3) 0.0379(16) Uani 1 1 d . . .
C32 C 1.0310(3) 0.20827(16) 0.1825(3) 0.0408(17) Uani 1 1 d . . .
C33 C 0.9943(3) 0.21329(18) 0.2317(3) 0.0474(19) Uani 1 1 d . . .
H33 H 0.9743 0.2364 0.2389 0.057 Uiso 1 1 calc R . .
C34 C 0.9874(3) 0.18358(19) 0.2702(3) 0.055(2) Uani 1 1 d . . .
H34 H 0.9619 0.1872 0.3026 0.066 Uiso 1 1 calc R . .
C35 C 1.0171(3) 0.14908(19) 0.2618(3) 0.056(2) Uani 1 1 d . . .
C36 C 1.0563(3) 0.14480(17) 0.2137(3) 0.056(2) Uani 1 1 d . . .
H36 H 1.0788 0.1222 0.2081 0.068 Uiso 1 1 calc R . .
C37 C 1.0625(3) 0.17404(17) 0.1734(3) 0.0471(19) Uani 1 1 d . . .
H37 H 1.0875 0.1704 0.1407 0.057 Uiso 1 1 calc R . .
C38 C 1.0089(4) 0.1167(2) 0.3034(4) 0.075(3) Uani 1 1 d . . .
H38A H 1.0378 0.0963 0.2930 0.113 Uiso 1 1 calc R . .
H38B H 0.9624 0.1085 0.3016 0.113 Uiso 1 1 calc R . .
H38C H 1.0213 0.1248 0.3420 0.113 Uiso 1 1 calc R . .
C41 C 0.9525(3) 0.24136(16) -0.1845(3) 0.0445(18) Uani 1 1 d . . .
C43 C 0.9969(3) 0.18167(16) -0.2256(3) 0.0430(17) Uani 1 1 d . . .
C44 C 0.9754(3) 0.14844(17) -0.2513(3) 0.056(2) Uani 1 1 d . . .
H44 H 0.9292 0.1443 -0.2587 0.067 Uiso 1 1 calc R . .
C45 C 1.0215(3) 0.12143(19) -0.2659(3) 0.062(2) Uani 1 1 d . . .
H45 H 1.0056 0.0995 -0.2836 0.074 Uiso 1 1 calc R . .
C46 C 1.0906(3) 0.12578(19) -0.2552(3) 0.054(2) Uani 1 1 d . . .
C47 C 1.1116(3) 0.15858(19) -0.2284(3) 0.056(2) Uani 1 1 d . . .
H47 H 1.1577 0.1621 -0.2199 0.067 Uiso 1 1 calc R . .
C48 C 1.0665(3) 0.18674(18) -0.2137(3) 0.0493(18) Uani 1 1 d . . .
H48 H 1.0825 0.2087 -0.1961 0.059 Uiso 1 1 calc R . .
C49 C 1.1405(4) 0.0962(2) -0.2730(4) 0.078(3) Uani 1 1 d . . .
H49A H 1.1748 0.0928 -0.2427 0.117 Uiso 1 1 calc R . .
H49B H 1.1615 0.1041 -0.3077 0.117 Uiso 1 1 calc R . .
H49C H 1.1170 0.0729 -0.2801 0.117 Uiso 1 1 calc R . .
C52 C 0.5784(3) 0.24749(16) -0.1556(3) 0.0380(16) Uani 1 1 d . . .
C54 C 0.5296(3) 0.18755(16) -0.1913(3) 0.0397(17) Uani 1 1 d . . .
C55 C 0.5014(3) 0.15466(17) -0.1706(3) 0.0453(18) Uani 1 1 d . . .
H55 H 0.4848 0.1542 -0.1336 0.054 Uiso 1 1 calc R . .
C56 C 0.4978(3) 0.12261(17) -0.2043(3) 0.050(2) Uani 1 1 d . . .
H56 H 0.4792 0.1008 -0.1893 0.060 Uiso 1 1 calc R . .
C57 C 0.5209(3) 0.12201(17) -0.2599(3) 0.0477(19) Uani 1 1 d . . .
C58 C 0.5485(3) 0.15493(17) -0.2802(3) 0.0467(18) Uani 1 1 d . . .
H58 H 0.5647 0.1552 -0.3173 0.056 Uiso 1 1 calc R . .
C59 C 0.5528(3) 0.18764(17) -0.2473(3) 0.0474(19) Uani 1 1 d . . .
H59 H 0.5711 0.2094 -0.2626 0.057 Uiso 1 1 calc R . .
C60 C 0.5155(4) 0.08694(19) -0.2971(4) 0.071(2) Uani 1 1 d . . .
H60A H 0.4819 0.0704 -0.2822 0.107 Uiso 1 1 calc R . .
H60B H 0.5587 0.0744 -0.2964 0.107 Uiso 1 1 calc R . .
H60C H 0.5024 0.0938 -0.3361 0.107 Uiso 1 1 calc R . .
C63 C 0.6109(3) 0.27328(17) 0.1506(3) 0.0494(19) Uani 1 1 d . . .
C65 C 0.5580(3) 0.21980(17) 0.1992(3) 0.0491(19) Uani 1 1 d . . .
C66 C 0.5751(3) 0.18573(18) 0.2248(3) 0.0529(19) Uani 1 1 d . . .
H66 H 0.6190 0.1819 0.2400 0.063 Uiso 1 1 calc R . .
C67 C 0.5272(4) 0.15728(19) 0.2280(3) 0.065(2) Uani 1 1 d . . .
H67 H 0.5395 0.1345 0.2452 0.078 Uiso 1 1 calc R . .
C68 C 0.4613(4) 0.16223(19) 0.2058(3) 0.060(2) Uani 1 1 d . . .
C69 C 0.4439(3) 0.19682(18) 0.1833(3) 0.053(2) Uani 1 1 d . . .
H69 H 0.3994 0.2009 0.1695 0.064 Uiso 1 1 calc R . .
C70 C 0.4908(3) 0.22590(18) 0.1806(3) 0.0478(18) Uani 1 1 d . . .
H70 H 0.4773 0.2493 0.1663 0.057 Uiso 1 1 calc R . .
C71 C 0.4103(4) 0.1302(2) 0.2039(4) 0.084(3) Uani 1 1 d . . .
H71A H 0.4204 0.1133 0.1731 0.126 Uiso 1 1 calc R . .
H71B H 0.3653 0.1401 0.1973 0.126 Uiso 1 1 calc R . .
H71C H 0.4130 0.1169 0.2400 0.126 Uiso 1 1 calc R . .
C74 C 0.7231(3) 0.45827(18) 0.0868(4) 0.065(2) Uani 1 1 d . . .
H74A H 0.7552 0.4783 0.0799 0.078 Uiso 1 1 calc R . .
H74B H 0.7332 0.4484 0.1252 0.078 Uiso 1 1 calc R . .
C75 C 0.6514(4) 0.4741(2) 0.0837(5) 0.108(4) Uani 1 1 d . . .
H75A H 0.6377 0.4784 0.0434 0.130 Uiso 1 1 calc R . .
H75B H 0.6207 0.4556 0.0988 0.130 Uiso 1 1 calc R . .
C76 C 0.6442(6) 0.5089(3) 0.1152(6) 0.169(6) Uani 1 1 d . . .
H76A H 0.6774 0.5268 0.1022 0.203 Uiso 1 1 calc R . .
H76B H 0.6544 0.5042 0.1559 0.203 Uiso 1 1 calc R . .
C77 C 0.5744(6) 0.5263(3) 0.1083(6) 0.162(6) Uani 1 1 d . . .
H77A H 0.5416 0.5067 0.1159 0.194 Uiso 1 1 calc R . .
H77B H 0.5709 0.5449 0.1387 0.194 Uiso 1 1 calc R . .
C78 C 0.5522(5) 0.5443(3) 0.0540(5) 0.135(4) Uani 1 1 d . . .
H78A H 0.5864 0.5618 0.0427 0.203 Uiso 1 1 calc R . .
H78B H 0.5103 0.5575 0.0591 0.203 Uiso 1 1 calc R . .
H78C H 0.5455 0.5256 0.0245 0.203 Uiso 1 1 calc R . .
C80 C 0.6543(3) 0.44456(16) -0.1140(3) 0.053(2) Uani 1 1 d . . .
H80A H 0.6086 0.4413 -0.1008 0.064 Uiso 1 1 calc R . .
H80B H 0.6522 0.4435 -0.1559 0.064 Uiso 1 1 calc R . .
C81 C 0.6816(3) 0.48185(17) -0.0945(4) 0.061(2) Uani 1 1 d . . .
H81A H 0.7248 0.4862 -0.1119 0.073 Uiso 1 1 calc R . .
H81B H 0.6898 0.4814 -0.0529 0.073 Uiso 1 1 calc R . .
C82 C 0.6337(4) 0.51391(18) -0.1103(4) 0.081(3) Uani 1 1 d . . .
H82A H 0.5897 0.5086 -0.0948 0.097 Uiso 1 1 calc R . .
H82B H 0.6276 0.5151 -0.1520 0.097 Uiso 1 1 calc R . .
C83 C 0.6579(4) 0.55204(19) -0.0880(4) 0.081(3) Uani 1 1 d . . .
H83A H 0.7024 0.5571 -0.1025 0.097 Uiso 1 1 calc R . .
H83B H 0.6626 0.5512 -0.0461 0.097 Uiso 1 1 calc R . .
C84 C 0.6096(5) 0.5844(2) -0.1059(6) 0.137(5) Uani 1 1 d . . .
H84A H 0.6068 0.5864 -0.1473 0.205 Uiso 1 1 calc R . .
H84B H 0.6265 0.6075 -0.0895 0.205 Uiso 1 1 calc R . .
H84C H 0.5652 0.5793 -0.0922 0.205 Uiso 1 1 calc R . .
C86 C 0.8513(3) 0.43607(18) -0.1780(3) 0.057(2) Uani 1 1 d . . .
H86A H 0.8237 0.4582 -0.1720 0.069 Uiso 1 1 calc R . .
H86B H 0.8329 0.4234 -0.2123 0.069 Uiso 1 1 calc R . .
C87 C 0.9227(4) 0.44824(19) -0.1883(4) 0.078(3) Uani 1 1 d . . .
H87A H 0.9517 0.4264 -0.1917 0.094 Uiso 1 1 calc R . .
H87B H 0.9403 0.4633 -0.1561 0.094 Uiso 1 1 calc R . .
C88 C 0.9224(4) 0.4725(2) -0.2468(5) 0.117(4) Uani 1 1 d . . .
H88A H 0.8940 0.4596 -0.2758 0.140 Uiso 1 1 calc R . .
H88B H 0.9011 0.4965 -0.2395 0.140 Uiso 1 1 calc R . .
C89 C 0.9844(6) 0.4793(3) -0.2698(6) 0.142(5) Uani 1 1 d . . .
H89A H 1.0062 0.4556 -0.2783 0.170 Uiso 1 1 calc R . .
H89B H 1.0134 0.4927 -0.2417 0.170 Uiso 1 1 calc R . .
C90 C 0.9764(6) 0.5028(3) -0.3256(5) 0.149(5) Uani 1 1 d . . .
H90A H 0.9511 0.4887 -0.3546 0.224 Uiso 1 1 calc R . .
H90B H 1.0205 0.5087 -0.3392 0.224 Uiso 1 1 calc R . .
H90C H 0.9526 0.5257 -0.3177 0.224 Uiso 1 1 calc R . .
C92 C 0.9043(3) 0.44825(15) 0.0059(3) 0.053(2) Uani 1 1 d . . .
H92A H 0.9497 0.4462 -0.0086 0.063 Uiso 1 1 calc R . .
H92B H 0.9085 0.4543 0.0467 0.063 Uiso 1 1 calc R . .
C93 C 0.8657(3) 0.47866(16) -0.0259(3) 0.0511(19) Uani 1 1 d . . .
H93A H 0.8223 0.4823 -0.0085 0.061 Uiso 1 1 calc R . .
H93B H 0.8568 0.4709 -0.0657 0.061 Uiso 1 1 calc R . .
C94 C 0.9048(3) 0.51594(17) -0.0248(3) 0.057(2) Uani 1 1 d . . .
H94A H 0.9138 0.5231 0.0152 0.069 Uiso 1 1 calc R . .
H94B H 0.9484 0.5118 -0.0418 0.069 Uiso 1 1 calc R . .
C95 C 0.8708(4) 0.54762(17) -0.0552(4) 0.072(2) Uani 1 1 d . . .
H95A H 0.8261 0.5511 -0.0400 0.086 Uiso 1 1 calc R . .
H95B H 0.8646 0.5413 -0.0959 0.086 Uiso 1 1 calc R . .
C96 C 0.9095(3) 0.58410(18) -0.0497(4) 0.069(2) Uani 1 1 d . . .
H96A H 0.9130 0.5915 -0.0098 0.104 Uiso 1 1 calc R . .
H96B H 0.8860 0.6032 -0.0719 0.104 Uiso 1 1 calc R . .
H96C H 0.9543 0.5808 -0.0638 0.104 Uiso 1 1 calc R . .
O135 O 0.7415(2) 0.21847(12) 0.2328(2) 0.0556(13) Uani 1 1 d . . .
O146 O 0.4946(2) 0.19452(13) -0.0447(2) 0.0616(15) Uani 1 1 d . . .
O157 O 0.81490(19) 0.18103(11) -0.2439(2) 0.0507(12) Uani 1 1 d . . .
O168 O 1.0820(2) 0.20655(12) 0.0290(2) 0.0519(13) Uani 1 1 d . . .
O169 O 0.87498(19) 0.06069(10) 0.0053(2) 0.0489(12) Uani 1 1 d . . .
O175 O 0.7577(2) 0.04126(11) -0.0834(2) 0.0515(13) Uani 1 1 d . . .
O181 O 0.6951(2) 0.05571(11) 0.0331(2) 0.0509(12) Uani 1 1 d . . .
O187 O 0.8206(2) 0.05835(11) 0.1264(2) 0.0511(13) Uani 1 1 d . . .
N125 N 0.8298(2) 0.21170(13) 0.1726(2) 0.0442(14) Uani 1 1 d . . .
H125 H 0.8597 0.2245 0.1553 0.053 Uiso 1 1 calc R . .
N127 N 0.8220(2) 0.26456(13) 0.2283(2) 0.0501(15) Uani 1 1 d . . .
H127 H 0.8533 0.2726 0.2066 0.060 Uiso 1 1 calc R . .
N136 N 0.5271(2) 0.18121(14) 0.0485(2) 0.0479(15) Uani 1 1 d . . .
H136 H 0.5185 0.1871 0.0835 0.057 Uiso 1 1 calc R . .
N138 N 0.4734(2) 0.23701(14) 0.0263(2) 0.0478(15) Uani 1 1 d . . .
H138 H 0.4780 0.2414 0.0628 0.057 Uiso 1 1 calc R . .
N147 N 0.7251(2) 0.18201(13) -0.1840(2) 0.0426(14) Uani 1 1 d . . .
H147 H 0.6920 0.1957 -0.1733 0.051 Uiso 1 1 calc R . .
N149 N 0.7333(2) 0.22608(14) -0.2552(2) 0.0489(15) Uani 1 1 d . . .
H149 H 0.6990 0.2359 -0.2389 0.059 Uiso 1 1 calc R . .
N158 N 1.0408(2) 0.17996(14) -0.0555(2) 0.0474(15) Uani 1 1 d . . .
H158 H 1.0467 0.1807 -0.0921 0.057 Uiso 1 1 calc R . .
N160 N 1.0939(2) 0.23643(13) -0.0581(2) 0.0440(14) Uani 1 1 d . . .
H160 H 1.0842 0.2343 -0.0946 0.053 Uiso 1 1 calc R . .
C97 C 0.8789(3) 0.11771(16) 0.1221(3) 0.0400(17) Uani 1 1 d . . .
C98 C 0.8787(3) 0.15539(16) 0.1355(3) 0.0409(17) Uani 1 1 d . . .
H98 H 0.9181 0.1692 0.1307 0.049 Uiso 1 1 calc R . .
C99 C 0.8225(3) 0.17364(17) 0.1558(3) 0.0419(17) Uani 1 1 d . . .
C100 C 0.7619(3) 0.15359(16) 0.1578(3) 0.0424(17) Uani 1 1 d . . .
H100 H 0.7226 0.1658 0.1683 0.051 Uiso 1 1 calc R . .
C101 C 0.7595(3) 0.11565(17) 0.1443(3) 0.0416(17) Uani 1 1 d . . .
C102 C 0.6913(3) 0.09519(17) 0.1429(3) 0.0430(17) Uani 1 1 d . . .
H10A H 0.6990 0.0683 0.1432 0.052 Uiso 1 1 calc R . .
H10B H 0.6672 0.1016 0.1771 0.052 Uiso 1 1 calc R . .
C103 C 0.6481(3) 0.10580(16) 0.0893(3) 0.0404(17) Uani 1 1 d . . .
C104 C 0.6058(3) 0.13664(16) 0.0907(3) 0.0425(17) Uani 1 1 d . . .
H104 H 0.6012 0.1493 0.1254 0.051 Uiso 1 1 calc R . .
C105 C 0.5697(3) 0.14930(16) 0.0414(3) 0.0404(17) Uani 1 1 d . . .
C106 C 0.5775(3) 0.13096(16) -0.0106(3) 0.0406(17) Uani 1 1 d . . .
H106 H 0.5550 0.1398 -0.0441 0.049 Uiso 1 1 calc R . .
C107 C 0.6192(3) 0.09904(16) -0.0130(3) 0.0414(17) Uani 1 1 d . . .
C108 C 0.6284(3) 0.08031(16) -0.0714(3) 0.0419(17) Uani 1 1 d . . .
H10C H 0.6353 0.0535 -0.0658 0.050 Uiso 1 1 calc R . .
H10D H 0.5875 0.0838 -0.0957 0.050 Uiso 1 1 calc R . .
C109 C 0.6885(3) 0.09658(15) -0.1015(3) 0.0389(17) Uani 1 1 d . . .
C110 C 0.6823(3) 0.13115(16) -0.1292(3) 0.0410(17) Uani 1 1 d . . .
H110 H 0.6402 0.1431 -0.1312 0.049 Uiso 1 1 calc R . .
C111 C 0.7367(3) 0.14811(15) -0.1537(3) 0.0364(16) Uani 1 1 d . . .
C112 C 0.8009(3) 0.13152(16) -0.1478(3) 0.0393(17) Uani 1 1 d . . .
H112 H 0.8386 0.1440 -0.1612 0.047 Uiso 1 1 calc R . .
C113 C 0.8088(3) 0.09657(15) -0.1219(3) 0.0407(17) Uani 1 1 d . . .
C114 C 0.8797(3) 0.08014(16) -0.1147(3) 0.0474(19) Uani 1 1 d . . .
H11A H 0.9026 0.0825 -0.1508 0.057 Uiso 1 1 calc R . .
H11B H 0.8766 0.0536 -0.1054 0.057 Uiso 1 1 calc R . .
C115 C 0.9214(3) 0.10055(15) -0.0663(3) 0.0394(17) Uani 1 1 d . . .
C116 C 0.9626(3) 0.13038(15) -0.0798(3) 0.0412(17) Uani 1 1 d . . .
H116 H 0.9661 0.1373 -0.1183 0.049 Uiso 1 1 calc R . .
C117 C 0.9989(3) 0.15030(16) -0.0371(3) 0.0423(18) Uani 1 1 d . . .
C118 C 0.9923(3) 0.14054(16) 0.0204(3) 0.0434(18) Uani 1 1 d . . .
H118 H 1.0155 0.1541 0.0494 0.052 Uiso 1 1 calc R . .
C119 C 0.9508(3) 0.11034(15) 0.0350(3) 0.0394(17) Uani 1 1 d . . .
C120 C 0.9419(3) 0.09989(16) 0.0981(3) 0.0419(17) Uani 1 1 d . . .
H12C H 0.9387 0.0728 0.1014 0.050 Uiso 1 1 calc R . .
H12D H 0.9817 0.1080 0.1211 0.050 Uiso 1 1 calc R . .
C121 C 0.9161(3) 0.09054(15) -0.0089(3) 0.0390(17) Uani 1 1 d . . .
C122 C 0.7517(3) 0.07792(15) -0.1022(3) 0.0391(17) Uani 1 1 d . . .
C123 C 0.6531(3) 0.08662(16) 0.0371(3) 0.0396(17) Uani 1 1 d . . .
C124 C 0.8191(3) 0.09716(16) 0.1309(3) 0.0401(17) Uani 1 1 d . . .
C126 C 0.7946(3) 0.23038(17) 0.2133(3) 0.0436(17) Uani 1 1 d . . .
C128 C 0.8057(3) 0.28837(16) 0.2747(3) 0.0389(17) Uani 1 1 d . . .
C129 C 0.7637(3) 0.27749(18) 0.3176(3) 0.0489(19) Uani 1 1 d . . .
H129 H 0.7426 0.2541 0.3167 0.059 Uiso 1 1 calc R . .
C130 C 0.7540(4) 0.30279(19) 0.3628(3) 0.063(2) Uani 1 1 d . . .
H130 H 0.7260 0.2957 0.3923 0.075 Uiso 1 1 calc R . .
C131 C 0.7838(4) 0.33737(18) 0.3654(3) 0.057(2) Uani 1 1 d . . .
C132 C 0.8240(3) 0.34755(18) 0.3213(3) 0.054(2) Uani 1 1 d . . .
H132 H 0.8441 0.3712 0.3216 0.065 Uiso 1 1 calc R . .
C133 C 0.8352(3) 0.32337(17) 0.2769(3) 0.0511(19) Uani 1 1 d . . .
H133 H 0.8632 0.3307 0.2476 0.061 Uiso 1 1 calc R . .
C134 C 0.7762(5) 0.3641(2) 0.4162(4) 0.107(4) Uani 1 1 d . . .
H13A H 0.7380 0.3565 0.4379 0.160 Uiso 1 1 calc R . .
H13B H 0.7690 0.3892 0.4020 0.160 Uiso 1 1 calc R . .
H13C H 0.8168 0.3634 0.4408 0.160 Uiso 1 1 calc R . .
C137 C 0.4984(3) 0.20348(17) 0.0062(3) 0.048(2) Uani 1 1 d . . .
C139 C 0.4411(3) 0.26451(18) -0.0088(3) 0.0478(19) Uani 1 1 d . . .
C140 C 0.4453(3) 0.30193(18) 0.0086(3) 0.057(2) Uani 1 1 d . . .
H140 H 0.4681 0.3081 0.0433 0.068 Uiso 1 1 calc R . .
C141 C 0.4156(3) 0.3301(2) -0.0257(3) 0.060(2) Uani 1 1 d . . .
H141 H 0.4191 0.3549 -0.0135 0.072 Uiso 1 1 calc R . .
C142 C 0.3809(3) 0.3220(2) -0.0776(4) 0.068(2) Uani 1 1 d . . .
C143 C 0.3752(3) 0.2848(2) -0.0925(4) 0.068(2) Uani 1 1 d . . .
H143 H 0.3506 0.2786 -0.1264 0.081 Uiso 1 1 calc R . .
C144 C 0.4043(3) 0.2559(2) -0.0596(3) 0.056(2) Uani 1 1 d . . .
H144 H 0.3993 0.2311 -0.0715 0.067 Uiso 1 1 calc R . .
C145 C 0.3488(4) 0.3522(2) -0.1162(4) 0.095(3) Uani 1 1 d . . .
H14A H 0.3002 0.3500 -0.1164 0.142 Uiso 1 1 calc R . .
H14B H 0.3638 0.3492 -0.1548 0.142 Uiso 1 1 calc R . .
H14C H 0.3621 0.3765 -0.1019 0.142 Uiso 1 1 calc R . .
C148 C 0.7615(3) 0.19525(16) -0.2287(3) 0.0437(18) Uani 1 1 d . . .
C150 C 0.7534(3) 0.24391(16) -0.3062(3) 0.0373(16) Uani 1 1 d . . .
C151 C 0.7227(3) 0.27825(17) -0.3198(3) 0.0472(18) Uani 1 1 d . . .
H151 H 0.6913 0.2884 -0.2953 0.057 Uiso 1 1 calc R . .
C152 C 0.7382(3) 0.29732(19) -0.3689(3) 0.055(2) Uani 1 1 d . . .
H152 H 0.7174 0.3203 -0.3769 0.066 Uiso 1 1 calc R . .
C153 C 0.7845(3) 0.2829(2) -0.4070(3) 0.059(2) Uani 1 1 d . . .
C154 C 0.8143(3) 0.24884(19) -0.3926(3) 0.057(2) Uani 1 1 d . . .
H154 H 0.8456 0.2387 -0.4171 0.068 Uiso 1 1 calc R . .
C155 C 0.7995(3) 0.22914(18) -0.3429(3) 0.051(2) Uani 1 1 d . . .
H155 H 0.8205 0.2062 -0.3346 0.062 Uiso 1 1 calc R . .
C156 C 0.8003(4) 0.3039(2) -0.4613(4) 0.100(3) Uani 1 1 d . . .
H15A H 0.7966 0.2871 -0.4938 0.149 Uiso 1 1 calc R . .
H15B H 0.8457 0.3137 -0.4577 0.149 Uiso 1 1 calc R . .
H15C H 0.7687 0.3243 -0.4671 0.149 Uiso 1 1 calc R . .
C159 C 1.0732(3) 0.20763(16) -0.0239(3) 0.0417(18) Uani 1 1 d . . .
C161 C 1.1295(3) 0.26913(16) -0.0404(3) 0.0420(18) Uani 1 1 d . . .
C162 C 1.1638(3) 0.27394(18) 0.0124(3) 0.0502(19) Uani 1 1 d . . .
H162 H 1.1643 0.2547 0.0396 0.060 Uiso 1 1 calc R . .
C163 C 1.1975(3) 0.3075(2) 0.0251(4) 0.061(2) Uani 1 1 d . . .
H163 H 1.2198 0.3103 0.0611 0.073 Uiso 1 1 calc R . .
C164 C 1.1991(3) 0.33670(18) -0.0134(4) 0.057(2) Uani 1 1 d . . .
C165 C 1.1647(3) 0.33176(18) -0.0666(4) 0.060(2) Uani 1 1 d . . .
H165 H 1.1643 0.3511 -0.0937 0.072 Uiso 1 1 calc R . .
C166 C 1.1311(3) 0.29860(17) -0.0797(3) 0.0501(19) Uani 1 1 d . . .
H166 H 1.1089 0.2959 -0.1157 0.060 Uiso 1 1 calc R . .
C167 C 1.2374(4) 0.37255(19) 0.0011(4) 0.078(3) Uani 1 1 d . . .
H16A H 1.2305 0.3793 0.0405 0.117 Uiso 1 1 calc R . .
H16B H 1.2210 0.3924 -0.0240 0.117 Uiso 1 1 calc R . .
H16C H 1.2851 0.3687 -0.0040 0.117 Uiso 1 1 calc R . .
C170 C 0.9106(3) 0.02534(15) 0.0063(3) 0.055(2) Uani 1 1 d . . .
H17A H 0.9520 0.0275 0.0305 0.066 Uiso 1 1 calc R . .
H17B H 0.9230 0.0188 -0.0324 0.066 Uiso 1 1 calc R . .
C171 C 0.8663(4) -0.00457(18) 0.0296(4) 0.074(3) Uani 1 1 d . . .
H17C H 0.8240 -0.0057 0.0065 0.088 Uiso 1 1 calc R . .
H17D H 0.8557 0.0016 0.0690 0.088 Uiso 1 1 calc R . .
C172 C 0.9018(4) -0.0431(2) 0.0285(5) 0.103(3) Uani 1 1 d . . .
H17E H 0.9091 -0.0497 -0.0115 0.124 Uiso 1 1 calc R . .
H17F H 0.9461 -0.0408 0.0482 0.124 Uiso 1 1 calc R . .
C173 C 0.8638(6) -0.0750(2) 0.0559(6) 0.135(5) Uani 1 1 d . . .
H17G H 0.8157 -0.0717 0.0461 0.163 Uiso 1 1 calc R . .
H17H H 0.8778 -0.0983 0.0382 0.163 Uiso 1 1 calc R . .
C174 C 0.8715(7) -0.0795(4) 0.1171(5) 0.183(7) Uani 1 1 d . . .
H17I H 0.9183 -0.0761 0.1292 0.274 Uiso 1 1 calc R . .
H17J H 0.8570 -0.1043 0.1276 0.274 Uiso 1 1 calc R . .
H17K H 0.8442 -0.0611 0.1358 0.274 Uiso 1 1 calc R . .
C176 C 0.7446(4) 0.01429(18) -0.1282(3) 0.067(2) Uani 1 1 d . . .
H17L H 0.7685 0.0213 -0.1624 0.081 Uiso 1 1 calc R . .
H17M H 0.6963 0.0135 -0.1385 0.081 Uiso 1 1 calc R . .
C177 C 0.7678(5) -0.0230(2) -0.1076(4) 0.098(3) Uani 1 1 d . . .
H17N H 0.7411 -0.0306 -0.0753 0.117 Uiso 1 1 calc R . .
H17O H 0.8149 -0.0213 -0.0937 0.117 Uiso 1 1 calc R . .
C178 C 0.7615(6) -0.0535(3) -0.1552(5) 0.145(5) Uani 1 1 d . . .
H17P H 0.7158 -0.0530 -0.1727 0.174 Uiso 1 1 calc R . .
H17Q H 0.7930 -0.0478 -0.1850 0.174 Uiso 1 1 calc R . .
C179 C 0.7762(7) -0.0918(3) -0.1317(8) 0.208(8) Uani 1 1 d . . .
H17R H 0.7367 -0.0991 -0.1107 0.249 Uiso 1 1 calc R . .
H17S H 0.7776 -0.1084 -0.1648 0.249 Uiso 1 1 calc R . .
C180 C 0.8311(9) -0.1000(4) -0.0973(8) 0.230(9) Uani 1 1 d . . .
H18C H 0.8350 -0.1268 -0.0931 0.344 Uiso 1 1 calc R . .
H18D H 0.8263 -0.0888 -0.0600 0.344 Uiso 1 1 calc R . .
H18E H 0.8712 -0.0903 -0.1142 0.344 Uiso 1 1 calc R . .
C182 C 0.6739(4) 0.02174(17) 0.0596(4) 0.067(2) Uani 1 1 d . . .
H18F H 0.6486 0.0281 0.0932 0.081 Uiso 1 1 calc R . .
H18G H 0.7140 0.0078 0.0729 0.081 Uiso 1 1 calc R . .
C183 C 0.6315(4) -0.0027(2) 0.0215(4) 0.069(2) Uani 1 1 d . . .
H18H H 0.6543 -0.0065 -0.0143 0.083 Uiso 1 1 calc R . .
H18I H 0.5888 0.0099 0.0122 0.083 Uiso 1 1 calc R . .
C184 C 0.6171(4) -0.0403(2) 0.0477(4) 0.079(3) Uani 1 1 d . . .
H18J H 0.6595 -0.0541 0.0514 0.095 Uiso 1 1 calc R . .
H18K H 0.6019 -0.0361 0.0864 0.095 Uiso 1 1 calc R . .
C185 C 0.5657(5) -0.0647(3) 0.0163(5) 0.119(4) Uani 1 1 d . . .
H18L H 0.5580 -0.0868 0.0396 0.143 Uiso 1 1 calc R . .
H18M H 0.5231 -0.0511 0.0123 0.143 Uiso 1 1 calc R . .
C186 C 0.5848(7) -0.0769(3) -0.0410(5) 0.167(6) Uani 1 1 d . . .
H18N H 0.5993 -0.0555 -0.0626 0.250 Uiso 1 1 calc R . .
H18O H 0.5464 -0.0884 -0.0609 0.250 Uiso 1 1 calc R . .
H18P H 0.6214 -0.0947 -0.0371 0.250 Uiso 1 1 calc R . .
C188 C 0.8198(3) 0.03996(19) 0.1822(3) 0.064(2) Uani 1 1 d . . .
H18Q H 0.8048 0.0142 0.1766 0.077 Uiso 1 1 calc R . .
H18R H 0.7869 0.0525 0.2055 0.077 Uiso 1 1 calc R . .
C189 C 0.8875(4) 0.0399(3) 0.2146(4) 0.094(3) Uani 1 1 d . . .
H18S H 0.9064 0.0650 0.2131 0.113 Uiso 1 1 calc R . .
H18T H 0.8802 0.0342 0.2548 0.113 Uiso 1 1 calc R . .
C190 C 0.9368(5) 0.0140(3) 0.1941(5) 0.122(4) Uani 1 1 d . . .
H19A H 0.9412 0.0178 0.1530 0.183 Uiso 1 1 calc R . .
H19B H 0.9208 -0.0115 0.1998 0.183 Uiso 1 1 calc R . .
C191 C 1.0102(6) 0.0188(4) 0.2267(8) 0.210(8) Uani 1 1 d . . .
H19C H 1.0274 0.0439 0.2195 0.252 Uiso 1 1 calc R . .
H19D H 1.0057 0.0161 0.2680 0.252 Uiso 1 1 calc R . .
C192 C 1.0555(7) -0.0073(4) 0.2081(7) 0.214(8) Uani 1 1 d . . .
H19E H 1.0356 -0.0319 0.2097 0.320 Uiso 1 1 calc R . .
H19F H 1.0962 -0.0066 0.2325 0.320 Uiso 1 1 calc R . .
H19G H 1.0665 -0.0018 0.1690 0.320 Uiso 1 1 calc R . .
N193 N 0.7836(2) 0.23642(12) -0.0100(2) 0.0368(19) Uani 0.75 1 d PD A 1
C194 C 0.7767(5) 0.2681(2) -0.0511(4) 0.056(3) Uani 0.75 1 d P A 1
H19H H 0.7323 0.2665 -0.0709 0.067 Uiso 0.75 1 calc PR A 1
H19I H 0.8106 0.2651 -0.0799 0.067 Uiso 0.75 1 calc PR A 1
C195 C 0.7845(3) 0.30740(16) -0.0247(3) 0.050(3) Uani 0.75 1 d P A 1
H19J H 0.7519 0.3106 0.0046 0.074 Uiso 0.75 1 calc PR A 1
H19K H 0.7767 0.3260 -0.0543 0.074 Uiso 0.75 1 calc PR A 1
H19L H 0.8296 0.3102 -0.0078 0.074 Uiso 0.75 1 calc PR A 1
C196 C 0.7326(4) 0.2402(2) 0.0381(4) 0.051(3) Uani 0.75 1 d P A 1
H19M H 0.7394 0.2639 0.0582 0.062 Uiso 0.75 1 calc PR A 1
H19N H 0.7392 0.2199 0.0658 0.062 Uiso 0.75 1 calc PR A 1
C197 C 0.6569(3) 0.2383(2) 0.0090(4) 0.118(4) Uani 1 1 d . A 1
H19O H 0.6477 0.2609 -0.0127 0.176 Uiso 1 1 calc R A 1
H19P H 0.6246 0.2359 0.0386 0.176 Uiso 1 1 calc R A 1
H19Q H 0.6531 0.2170 -0.0164 0.176 Uiso 1 1 calc R A 1
C198 C 0.8528(4) 0.2384(2) 0.0231(4) 0.057(3) Uani 0.75 1 d P A 1
H19R H 0.8577 0.2173 0.0494 0.068 Uiso 0.75 1 calc PR A 1
H19S H 0.8558 0.2614 0.0456 0.068 Uiso 0.75 1 calc PR A 1
C199 C 0.9114(3) 0.2375(2) -0.0213(4) 0.075(4) Uani 0.75 1 d P A 1
H19T H 0.9060 0.2157 -0.0456 0.113 Uiso 0.75 1 calc PR A 1
H19U H 0.9547 0.2364 -0.0006 0.113 Uiso 0.75 1 calc PR A 1
H19V H 0.9092 0.2597 -0.0447 0.113 Uiso 0.75 1 calc PR A 1
C200 C 0.7748(5) 0.2003(2) -0.0405(4) 0.058(3) Uani 0.75 1 d P A 1
H20A H 0.8092 0.1984 -0.0691 0.069 Uiso 0.75 1 calc PR A 1
H20B H 0.7308 0.2004 -0.0611 0.069 Uiso 0.75 1 calc PR A 1
C201 C 0.7796(3) 0.16471(17) -0.0010(3) 0.056(3) Uani 0.75 1 d P A 1
H20C H 0.8234 0.1640 0.0189 0.085 Uiso 0.75 1 calc PR A 1
H20D H 0.7737 0.1425 -0.0244 0.085 Uiso 0.75 1 calc PR A 1
H20E H 0.7447 0.1657 0.0266 0.085 Uiso 0.75 1 calc PR A 1
N19B N 0.7836(2) 0.23642(12) -0.0100(2) 0.037(2) Uani 0.25 1 d P B 2
C294 C 0.7886(10) 0.2734(5) 0.0175(10) 0.023(5) Uiso 0.25 1 d P B 2
H29A H 0.8314 0.2747 0.0399 0.027 Uiso 0.25 1 calc PR B 2
H29B H 0.7523 0.2757 0.0443 0.027 Uiso 0.25 1 calc PR B 2
C19B C 0.7845(3) 0.30740(16) -0.0247(3) 0.050(3) Uani 0.25 1 d P B 2
H19W H 0.7882 0.3304 -0.0030 0.074 Uiso 0.25 1 calc PR B 2
H19X H 0.7417 0.3069 -0.0463 0.074 Uiso 0.25 1 calc PR B 2
H19Y H 0.8209 0.3059 -0.0508 0.074 Uiso 0.25 1 calc PR B 2
C296 C 0.7123(9) 0.2332(5) -0.0463(9) 0.022(5) Uiso 0.25 1 d P B 2
H29C H 0.7071 0.2090 -0.0652 0.026 Uiso 0.25 1 calc PR B 2
H29D H 0.7068 0.2531 -0.0747 0.026 Uiso 0.25 1 calc PR B 2
C19D C 0.6569(3) 0.2383(2) 0.0090(4) 0.118(4) Uani 0.25 1 d P B 2
H191 H 0.6109 0.2370 -0.0066 0.176 Uiso 0.25 1 calc PR B 2
H191' H 0.6643 0.2622 0.0274 0.176 Uiso 0.25 1 calc PR B 2
H19V' H 0.6646 0.2186 0.0368 0.176 Uiso 0.25 1 calc PR B 2
C298 C 0.8332(8) 0.2331(6) -0.0577(6) 0.028(5) Uiso 0.25 1 d PD B 2
H29E H 0.8262 0.2530 -0.0860 0.033 Uiso 0.25 1 calc PR B 2
H29F H 0.8289 0.2090 -0.0771 0.033 Uiso 0.25 1 calc PR B 2
C19F C 0.9114(3) 0.2375(2) -0.0213(4) 0.075(4) Uani 0.25 1 d P B 2
H192 H 0.9468 0.2357 -0.0484 0.113 Uiso 0.25 1 calc PR B 2
H192' H 0.9167 0.2177 0.0068 0.113 Uiso 0.25 1 calc PR B 2
H19V'' H 0.9141 0.2614 -0.0022 0.113 Uiso 0.25 1 calc PR B 2
C300 C 0.7922(10) 0.2045(5) 0.0301(10) 0.027(5) Uiso 0.25 1 d P B 2
H30A H 0.7605 0.2073 0.0607 0.032 Uiso 0.25 1 calc PR B 2
H30B H 0.8378 0.2051 0.0476 0.032 Uiso 0.25 1 calc PR B 2
C20H C 0.7796(3) 0.16471(17) -0.0010(3) 0.056(3) Uani 0.25 1 d P B 2
H20F H 0.7859 0.1449 0.0269 0.085 Uiso 0.25 1 calc PR B 2
H20G H 0.8114 0.1616 -0.0309 0.085 Uiso 0.25 1 calc PR B 2
H20H H 0.7341 0.1638 -0.0177 0.085 Uiso 0.25 1 calc PR B 2
P202 P 0.82051(9) 0.46329(5) 0.26408(9) 0.0512(5) Uani 1 1 d . . .
F203 F 0.8020(2) 0.42372(10) 0.23578(19) 0.0714(13) Uani 1 1 d . . .
F204 F 0.77525(19) 0.45367(11) 0.31736(18) 0.0688(12) Uani 1 1 d . . .
F205 F 0.8389(2) 0.50316(10) 0.29217(19) 0.0703(12) Uani 1 1 d . . .
F206 F 0.86598(19) 0.47334(11) 0.21053(19) 0.0731(13) Uani 1 1 d . . .
F207 F 0.88478(19) 0.44505(11) 0.2973(2) 0.0768(13) Uani 1 1 d . . .
F208 F 0.75580(19) 0.48190(11) 0.23145(19) 0.0717(13) Uani 1 1 d . . .
Cl1 Cl 0.71549(17) 0.12097(11) -0.3303(2) 0.1702(16) Uani 1 1 d . . .
Cl2 Cl 0.7267(2) 0.04638(13) -0.28484(16) 0.1910(18) Uani 1 1 d . . .
C212 C 0.7185(9) 0.0921(4) -0.2704(6) 0.207(8) Uani 1 1 d . . .
H21A H 0.7564 0.0999 -0.2450 0.248 Uiso 1 1 calc R . .
H21B H 0.6772 0.0957 -0.2498 0.248 Uiso 1 1 calc R . .
Cl3 Cl 0.1164(3) 0.43574(13) -0.1279(2) 0.249(3) Uani 1 1 d . . .
Cl4 Cl 0.2123(2) 0.40140(11) -0.19580(15) 0.1718(16) Uani 1 1 d . . .
C209 C 0.1679(5) 0.4416(2) -0.1820(4) 0.099(3) Uani 1 1 d . . .
H20F' H 0.1996 0.4618 -0.1725 0.118 Uiso 1 1 calc R . .
H20G' H 0.1413 0.4489 -0.2164 0.118 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C25 O73 C74 114.0(5) . . ?
C26 O79 C80 113.3(4) . . ?
C27 O85 C86 115.6(5) . . ?
C28 O91 C92 113.7(4) . . ?
C30 N29 C3 126.4(5) . . ?
C30 N31 C32 124.4(5) . . ?
C41 N40 C9 128.4(5) . . ?
C41 N42 C43 128.8(5) . . ?
C52 N51 C15 127.2(5) . . ?
C52 N53 C54 125.1(5) . . ?
C63 N62 C21 127.6(6) . . ?
C63 N64 C65 124.1(6) . . ?
C2 C1 C28 118.9(5) . . ?
C2 C1 C24 120.0(6) . . ?
C28 C1 C24 121.0(5) . . ?
C1 C2 C3 120.3(6) . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 N29 118.1(5) . . ?
C2 C3 N29 121.8(6) . . ?
C3 C4 C5 120.7(5) . . ?
C4 C5 C28 118.6(6) . . ?
C4 C5 C6 119.5(5) . . ?
C28 C5 C6 121.8(5) . . ?
C5 C6 C7 111.7(5) . . ?
C8 C7 C27 119.3(5) . . ?
C8 C7 C6 119.0(5) . . ?
C27 C7 C6 121.6(5) . . ?
C9 C8 C7 120.9(6) . . ?
C8 C9 C10 118.5(5) . . ?
C8 C9 N40 124.6(5) . . ?
C10 C9 N40 116.9(5) . . ?
C11 C10 C9 122.2(6) . . ?
C10 C11 C27 118.1(5) . . ?
C10 C11 C12 120.3(5) . . ?
C27 C11 C12 121.5(5) . . ?
C13 C12 C11 111.8(5) . . ?
C14 C13 C26 119.0(6) . . ?
C14 C13 C12 119.6(6) . . ?
C26 C13 C12 121.3(5) . . ?
C13 C14 C15 120.9(6) . . ?
C14 C15 C16 118.4(5) . . ?
C14 C15 N51 124.1(6) . . ?
C16 C15 N51 117.5(5) . . ?
C17 C16 C15 122.0(6) . . ?
C16 C17 C26 118.1(6) . . ?
C16 C17 C18 119.5(5) . . ?
C26 C17 C18 122.3(5) . . ?
C17 C18 C19 110.6(5) . . ?
C20 C19 C25 120.7(6) . . ?
C20 C19 C18 119.0(5) . . ?
C25 C19 C18 120.2(5) . . ?
C21 C20 C19 120.0(6) . . ?
C20 C21 C22 119.0(6) . . ?
C20 C21 N62 124.2(5) . . ?
C22 C21 N62 116.8(6) . . ?
C23 C22 C21 122.0(6) . . ?
C22 C23 C25 118.3(5) . . ?
C22 C23 C24 119.7(6) . . ?
C25 C23 C24 122.0(5) . . ?
C23 C24 C1 112.6(5) . . ?
O73 C25 C19 120.3(5) . . ?
O73 C25 C23 120.6(5) . . ?
C19 C25 C23 119.1(5) . . ?
O79 C26 C17 119.3(6) . . ?
O79 C26 C13 119.4(5) . . ?
C17 C26 C13 121.4(5) . . ?
O85 C27 C7 119.1(5) . . ?
O85 C27 C11 120.6(5) . . ?
C7 C27 C11 120.2(5) . . ?
O91 C28 C5 118.9(6) . . ?
O91 C28 C1 119.6(5) . . ?
C5 C28 C1 121.5(5) . . ?
O39 C30 N31 123.4(6) . . ?
O39 C30 N29 122.6(5) . . ?
N31 C30 N29 114.0(5) . . ?
C37 C32 C33 119.4(6) . . ?
C37 C32 N31 117.7(6) . . ?
C33 C32 N31 122.9(5) . . ?
C32 C33 C34 119.8(6) . . ?
C35 C34 C33 122.2(7) . . ?
C34 C35 C36 117.7(6) . . ?
C34 C35 C38 122.0(7) . . ?
C36 C35 C38 120.3(7) . . ?
C35 C36 C37 121.2(6) . . ?
C32 C37 C36 119.7(7) . . ?
O50 C41 N42 124.8(6) . . ?
O50 C41 N40 123.1(5) . . ?
N42 C41 N40 112.1(5) . . ?
C44 C43 C48 118.3(6) . . ?
C44 C43 N42 116.9(5) . . ?
C48 C43 N42 124.7(6) . . ?
C45 C44 C43 120.8(6) . . ?
C44 C45 C46 122.2(7) . . ?
C47 C46 C45 116.7(6) . . ?
C47 C46 C49 122.0(6) . . ?
C45 C46 C49 121.4(7) . . ?
C46 C47 C48 122.7(6) . . ?
C47 C48 C43 119.3(6) . . ?
O61 C52 N53 123.4(6) . . ?
O61 C52 N51 122.2(5) . . ?
N53 C52 N51 114.4(5) . . ?
C55 C54 C59 118.4(6) . . ?
C55 C54 N53 118.5(6) . . ?
C59 C54 N53 123.1(6) . . ?
C56 C55 C54 120.7(6) . . ?
C55 C56 C57 121.8(6) . . ?
C58 C57 C56 117.0(6) . . ?
C58 C57 C60 121.5(7) . . ?
C56 C57 C60 121.5(6) . . ?
C57 C58 C59 122.5(7) . . ?
C58 C59 C54 119.5(6) . . ?
O72 C63 N62 123.5(6) . . ?
O72 C63 N64 124.1(6) . . ?
N62 C63 N64 112.3(6) . . ?
C66 C65 C70 118.7(6) . . ?
C66 C65 N64 117.8(6) . . ?
C70 C65 N64 123.5(6) . . ?
C65 C66 C67 120.5(7) . . ?
C68 C67 C66 121.0(7) . . ?
C69 C68 C67 117.9(6) . . ?
C69 C68 C71 120.6(7) . . ?
C67 C68 C71 121.5(7) . . ?
C68 C69 C70 122.0(7) . . ?
C69 C70 C65 119.6(6) . . ?
O73 C74 C75 111.5(6) . . ?
C76 C75 C74 113.8(8) . . ?
C75 C76 C77 113.9(11) . . ?
C78 C77 C76 120.4(11) . . ?
O79 C80 C81 110.0(5) . . ?
C80 C81 C82 112.5(6) . . ?
C81 C82 C83 114.0(6) . . ?
C82 C83 C84 113.2(7) . . ?
O85 C86 C87 113.7(6) . . ?
C86 C87 C88 108.7(7) . . ?
C89 C88 C87 116.9(8) . . ?
C88 C89 C90 111.2(10) . . ?
O91 C92 C93 109.3(5) . . ?
C92 C93 C94 111.9(5) . . ?
C95 C94 C93 115.9(6) . . ?
C94 C95 C96 113.6(6) . . ?
C121 O169 C170 112.6(4) . . ?
C122 O175 C176 113.3(5) . . ?
C123 O181 C182 117.2(5) . . ?
C124 O187 C188 112.4(5) . . ?
C126 N125 C99 127.4(5) . . ?
C126 N127 C128 128.6(5) . . ?
C137 N136 C105 127.3(6) . . ?
C137 N138 C139 124.3(6) . . ?
C148 N147 C111 126.4(5) . . ?
C148 N149 C150 127.9(5) . . ?
C159 N158 C117 129.8(6) . . ?
C159 N160 C161 127.3(6) . . ?
C98 C97 C124 117.4(6) . . ?
C98 C97 C120 120.0(5) . . ?
C124 C97 C120 122.6(5) . . ?
C97 C98 C99 123.0(5) . . ?
C98 C99 C100 118.1(6) . . ?
C98 C99 N125 118.1(5) . . ?
C100 C99 N125 123.9(5) . . ?
C101 C100 C99 120.8(6) . . ?
C100 C101 C124 119.3(5) . . ?
C100 C101 C102 119.4(5) . . ?
C124 C101 C102 121.3(5) . . ?
C103 C102 C101 111.0(5) . . ?
C104 C103 C123 118.5(6) . . ?
C104 C103 C102 119.6(6) . . ?
C123 C103 C102 121.8(6) . . ?
C103 C104 C105 121.6(6) . . ?
C106 C105 C104 119.3(6) . . ?
C106 C105 N136 124.4(6) . . ?
C104 C105 N136 116.3(6) . . ?
C105 C106 C107 120.2(6) . . ?
C123 C107 C106 119.1(6) . . ?
C123 C107 C108 122.1(5) . . ?
C106 C107 C108 118.7(6) . . ?
C109 C108 C107 111.6(5) . . ?
C110 C109 C122 118.1(5) . . ?
C110 C109 C108 119.7(5) . . ?
C122 C109 C108 122.2(5) . . ?
C111 C110 C109 121.6(5) . . ?
C110 C111 C112 119.5(5) . . ?
C110 C111 N147 118.1(5) . . ?
C112 C111 N147 122.4(5) . . ?
C113 C112 C111 120.4(5) . . ?
C112 C113 C122 119.3(5) . . ?
C112 C113 C114 118.6(5) . . ?
C122 C113 C114 122.0(5) . . ?
C113 C114 C115 110.9(5) . . ?
C116 C115 C121 119.1(6) . . ?
C116 C115 C114 119.8(6) . . ?
C121 C115 C114 121.1(5) . . ?
C115 C116 C117 121.3(6) . . ?
C116 C117 C118 119.2(6) . . ?
C116 C117 N158 117.0(6) . . ?
C118 C117 N158 123.8(6) . . ?
C117 C118 C119 120.3(6) . . ?
C121 C119 C118 119.0(6) . . ?
C121 C119 C120 120.3(5) . . ?
C118 C119 C120 120.8(6) . . ?
C97 C120 C119 112.2(5) . . ?
O169 C121 C115 119.7(6) . . ?
O169 C121 C119 119.2(6) . . ?
C115 C121 C119 121.1(5) . . ?
O175 C122 C113 119.5(5) . . ?
O175 C122 C109 120.4(5) . . ?
C113 C122 C109 120.1(5) . . ?
O181 C123 C107 117.7(6) . . ?
O181 C123 C103 121.0(6) . . ?
C107 C123 C103 121.3(6) . . ?
O187 C124 C101 120.5(5) . . ?
O187 C124 C97 119.1(5) . . ?
C101 C124 C97 120.4(5) . . ?
O135 C126 N125 123.4(6) . . ?
O135 C126 N127 122.9(6) . . ?
N125 C126 N127 113.7(5) . . ?
C133 C128 C129 119.6(6) . . ?
C133 C128 N127 117.4(6) . . ?
C129 C128 N127 123.0(6) . . ?
C128 C129 C130 117.8(6) . . ?
C131 C130 C129 122.7(7) . . ?
C130 C131 C132 117.9(7) . . ?
C130 C131 C134 122.7(7) . . ?
C132 C131 C134 119.4(7) . . ?
C133 C132 C131 120.9(6) . . ?
C132 C133 C128 121.1(7) . . ?
O146 C137 N136 123.3(6) . . ?
O146 C137 N138 123.1(6) . . ?
N136 C137 N138 113.6(7) . . ?
C144 C139 C140 118.5(7) . . ?
C144 C139 N138 122.9(6) . . ?
C140 C139 N138 118.5(6) . . ?
C141 C140 C139 120.3(7) . . ?
C142 C141 C140 121.7(7) . . ?
C143 C142 C141 116.8(7) . . ?
C143 C142 C145 120.4(8) . . ?
C141 C142 C145 122.8(7) . . ?
C142 C143 C144 123.2(8) . . ?
C143 C144 C139 119.4(7) . . ?
O157 C148 N149 122.6(6) . . ?
O157 C148 N147 123.8(6) . . ?
N149 C148 N147 113.6(5) . . ?
C155 C150 C151 119.1(6) . . ?
C155 C150 N149 124.2(6) . . ?
C151 C150 N149 116.7(5) . . ?
C152 C151 C150 120.8(6) . . ?
C151 C152 C153 121.3(6) . . ?
C154 C153 C152 116.8(7) . . ?
C154 C153 C156 122.4(7) . . ?
C152 C153 C156 120.8(6) . . ?
C153 C154 C155 122.8(6) . . ?
C150 C155 C154 119.2(6) . . ?
O168 C159 N158 123.5(6) . . ?
O168 C159 N160 124.6(6) . . ?
N158 C159 N160 111.9(6) . . ?
C162 C161 C166 117.5(6) . . ?
C162 C161 N160 125.2(6) . . ?
C166 C161 N160 117.2(6) . . ?
C161 C162 C163 120.2(7) . . ?
C164 C163 C162 122.4(7) . . ?
C163 C164 C165 117.2(6) . . ?
C163 C164 C167 121.3(7) . . ?
C165 C164 C167 121.5(7) . . ?
C166 C165 C164 120.8(7) . . ?
C165 C166 C161 121.8(7) . . ?
O169 C170 C171 109.7(5) . . ?
C170 C171 C172 110.9(6) . . ?
C173 C172 C171 115.3(8) . . ?
C174 C173 C172 117.9(10) . . ?
O175 C176 C177 108.9(6) . . ?
C176 C177 C178 112.6(8) . . ?
C179 C178 C177 111.9(10) . . ?
C180 C179 C178 123.5(12) . . ?
O181 C182 C183 114.3(6) . . ?
C182 C183 C184 113.5(7) . . ?
C185 C184 C183 117.2(8) . . ?
C186 C185 C184 114.7(9) . . ?
O187 C188 C189 113.7(6) . . ?
C190 C189 C188 115.8(9) . . ?
C189 C190 C191 112.5(10) . . ?
C192 C191 C190 111.4(12) . . ?
C200 N193 C194 110.5(6) . . ?
C200 N193 C198 111.3(6) . . ?
C194 N193 C198 110.0(6) . . ?
C200 N193 C196 110.9(5) . . ?
C194 N193 C196 110.8(6) . . ?
C198 N193 C196 103.2(6) . . ?
N193 C194 C195 115.7(7) . . ?
N193 C196 C197 108.4(7) . . ?
N193 C198 C199 109.3(7) . . ?
N193 C200 C201 115.0(7) . . ?
F203 P202 F207 90.1(2) . . ?
F203 P202 F204 90.2(2) . . ?
F207 P202 F204 89.9(2) . . ?
F203 P202 F205 179.6(3) . . ?
F207 P202 F205 90.3(2) . . ?
F204 P202 F205 90.0(2) . . ?
F203 P202 F208 90.5(2) . . ?
F207 P202 F208 179.3(3) . . ?
F204 P202 F208 89.6(2) . . ?
F205 P202 F208 89.2(2) . . ?
F203 P202 F206 90.2(2) . . ?
F207 P202 F206 90.3(2) . . ?
F204 P202 F206 179.5(2) . . ?
F205 P202 F206 89.6(2) . . ?
F208 P202 F206 90.2(2) . . ?
Cl2 C212 Cl1 114.8(8) . . ?
Cl3 C209 Cl4 111.7(5) . . ?
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
O39 C30 1.222(6) . ?
O50 C41 1.231(7) . ?
O61 C52 1.217(6) . ?
O72 C63 1.221(7) . ?
O73 C25 1.372(6) . ?
O73 C74 1.453(7) . ?
O79 C26 1.388(6) . ?
O79 C80 1.432(7) . ?
O85 C27 1.377(6) . ?
O85 C86 1.429(7) . ?
O91 C28 1.382(6) . ?
O91 C92 1.434(6) . ?
N29 C30 1.370(7) . ?
N29 C3 1.422(7) . ?
N31 C30 1.370(7) . ?
N31 C32 1.416(7) . ?
N40 C41 1.382(7) . ?
N40 C9 1.416(7) . ?
N42 C41 1.358(7) . ?
N42 C43 1.414(7) . ?
N51 C52 1.370(7) . ?
N51 C15 1.410(7) . ?
N53 C52 1.363(7) . ?
N53 C54 1.415(7) . ?
N62 C63 1.375(7) . ?
N62 C21 1.422(7) . ?
N64 C63 1.375(8) . ?
N64 C65 1.416(7) . ?
C1 C2 1.381(8) . ?
C1 C28 1.397(8) . ?
C1 C24 1.526(8) . ?
C2 C3 1.398(8) . ?
C3 C4 1.386(8) . ?
C4 C5 1.387(8) . ?
C5 C28 1.395(8) . ?
C5 C6 1.519(8) . ?
C6 C7 1.523(8) . ?
C7 C8 1.391(7) . ?
C7 C27 1.400(8) . ?
C8 C9 1.387(8) . ?
C9 C10 1.392(8) . ?
C10 C11 1.385(7) . ?
C11 C27 1.405(8) . ?
C11 C12 1.528(8) . ?
C12 C13 1.511(8) . ?
C13 C14 1.390(8) . ?
C13 C26 1.398(8) . ?
C14 C15 1.391(8) . ?
C15 C16 1.399(8) . ?
C16 C17 1.387(8) . ?
C17 C26 1.388(8) . ?
C17 C18 1.516(8) . ?
C18 C19 1.536(9) . ?
C19 C20 1.389(8) . ?
C19 C25 1.394(8) . ?
C20 C21 1.379(8) . ?
C21 C22 1.395(8) . ?
C22 C23 1.382(8) . ?
C23 C25 1.409(8) . ?
C23 C24 1.519(8) . ?
C32 C37 1.386(8) . ?
C32 C33 1.388(8) . ?
C33 C34 1.393(8) . ?
C34 C35 1.376(9) . ?
C35 C36 1.393(9) . ?
C35 C38 1.514(9) . ?
C36 C37 1.406(8) . ?
C43 C44 1.381(8) . ?
C43 C48 1.397(8) . ?
C44 C45 1.374(8) . ?
C45 C46 1.381(9) . ?
C46 C47 1.375(9) . ?
C46 C49 1.509(8) . ?
C47 C48 1.391(8) . ?
C54 C55 1.389(8) . ?
C54 C59 1.394(8) . ?
C55 C56 1.382(8) . ?
C56 C57 1.384(9) . ?
C57 C58 1.381(8) . ?
C57 C60 1.517(9) . ?
C58 C59 1.391(8) . ?
C65 C66 1.384(9) . ?
C65 C70 1.390(9) . ?
C66 C67 1.387(9) . ?
C67 C68 1.385(10) . ?
C68 C69 1.373(9) . ?
C68 C71 1.518(9) . ?
C69 C70 1.389(8) . ?
C74 C75 1.519(10) . ?
C75 C76 1.447(12) . ?
C76 C77 1.510(13) . ?
C77 C78 1.461(14) . ?
C80 C81 1.493(8) . ?
C81 C82 1.515(9) . ?
C82 C83 1.520(9) . ?
C83 C84 1.538(10) . ?
C86 C87 1.501(9) . ?
C87 C88 1.605(11) . ?
C88 C89 1.375(12) . ?
C89 C90 1.541(13) . ?
C92 C93 1.497(8) . ?
C93 C94 1.533(8) . ?
C94 C95 1.473(9) . ?
C95 C96 1.507(9) . ?
O135 C126 1.233(7) . ?
O146 C137 1.219(7) . ?
O157 C148 1.232(6) . ?
O168 C159 1.230(7) . ?
O169 C121 1.384(6) . ?
O169 C170 1.439(7) . ?
O175 C122 1.378(7) . ?
O175 C176 1.429(7) . ?
O181 C123 1.381(7) . ?
O181 C182 1.426(7) . ?
O187 C124 1.385(7) . ?
O187 C188 1.449(8) . ?
N125 C126 1.365(7) . ?
N125 C99 1.414(7) . ?
N127 C126 1.368(7) . ?
N127 C128 1.417(7) . ?
N136 C137 1.364(8) . ?
N136 C105 1.425(7) . ?
N138 C137 1.379(8) . ?
N138 C139 1.407(8) . ?
N147 C148 1.369(7) . ?
N147 C111 1.408(7) . ?
N149 C148 1.363(7) . ?
N149 C150 1.412(7) . ?
N158 C159 1.367(8) . ?
N158 C117 1.415(7) . ?
N160 C159 1.369(7) . ?
N160 C161 1.409(7) . ?
C97 C98 1.376(8) . ?
C97 C124 1.409(7) . ?
C97 C120 1.519(8) . ?
C98 C99 1.383(8) . ?
C99 C100 1.393(8) . ?
C100 C101 1.385(8) . ?
C101 C124 1.393(8) . ?
C101 C102 1.526(7) . ?
C102 C103 1.521(9) . ?
C103 C104 1.379(8) . ?
C103 C123 1.394(8) . ?
C104 C105 1.392(8) . ?
C105 C106 1.384(8) . ?
C106 C107 1.404(8) . ?
C107 C123 1.385(8) . ?
C107 C108 1.527(8) . ?
C108 C109 1.514(8) . ?
C109 C110 1.389(8) . ?
C109 C122 1.410(8) . ?
C110 C111 1.374(8) . ?
C111 C112 1.397(7) . ?
C112 C113 1.385(8) . ?
C113 C122 1.400(8) . ?
C113 C114 1.515(8) . ?
C114 C115 1.542(9) . ?
C115 C116 1.379(8) . ?
C115 C121 1.384(8) . ?
C116 C117 1.389(8) . ?
C117 C118 1.389(8) . ?
C118 C119 1.399(8) . ?
C119 C121 1.391(8) . ?
C119 C120 1.525(8) . ?
C128 C133 1.373(8) . ?
C128 C129 1.377(8) . ?
C129 C130 1.400(9) . ?
C130 C131 1.362(9) . ?
C131 C132 1.369(9) . ?
C131 C134 1.525(10) . ?
C132 C133 1.366(9) . ?
C139 C144 1.388(9) . ?
C139 C140 1.392(8) . ?
C140 C141 1.390(9) . ?
C141 C142 1.385(10) . ?
C142 C143 1.371(10) . ?
C142 C145 1.518(10) . ?
C143 C144 1.387(9) . ?
C150 C155 1.376(8) . ?
C150 C151 1.392(8) . ?
C151 C152 1.369(8) . ?
C152 C153 1.395(9) . ?
C153 C154 1.381(9) . ?
C153 C156 1.506(10) . ?
C154 C155 1.389(9) . ?
C161 C162 1.380(9) . ?
C161 C166 1.389(8) . ?
C162 C163 1.393(9) . ?
C163 C164 1.369(9) . ?
C164 C165 1.390(10) . ?
C164 C167 1.512(9) . ?
C165 C166 1.379(9) . ?
C170 C171 1.490(8) . ?
C171 C172 1.538(10) . ?
C172 C173 1.515(11) . ?
C173 C174 1.428(14) . ?
C176 C177 1.477(10) . ?
C177 C178 1.545(11) . ?
C178 C179 1.490(14) . ?
C179 C180 1.347(16) . ?
C182 C183 1.471(9) . ?
C183 C184 1.500(9) . ?
C184 C185 1.497(11) . ?
C185 C186 1.459(13) . ?
C188 C189 1.501(10) . ?
C189 C190 1.433(12) . ?
C190 C191 1.610(14) . ?
C191 C192 1.371(14) . ?
N193 C200 1.472(9) . ?
N193 C194 1.476(9) . ?
N193 C198 1.534(9) . ?
N193 C196 1.539(9) . ?
C194 C195 1.532(10) . ?
C196 C197 1.610(11) . ?
C198 C199 1.580(11) . ?
C200 C201 1.562(10) . ?
P202 F203 1.588(4) . ?
P202 F207 1.589(4) . ?
P202 F204 1.591(4) . ?
P202 F205 1.595(4) . ?
P202 F208 1.596(4) . ?
P202 F206 1.602(4) . ?
Cl1 C212 1.723(13) . ?
Cl2 C212 1.671(14) . ?
Cl3 C209 1.660(9) . ?
Cl4 C209 1.713(9) . ?
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
C28 C1 C2 C3 0.6(8) . . . . ?
C24 C1 C2 C3 178.6(5) . . . . ?
C1 C2 C3 C4 -0.4(9) . . . . ?
C1 C2 C3 N29 176.6(5) . . . . ?
C30 N29 C3 C4 -151.2(6) . . . . ?
C30 N29 C3 C2 31.6(9) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
N29 C3 C4 C5 -176.5(5) . . . . ?
C3 C4 C5 C28 -1.1(8) . . . . ?
C3 C4 C5 C6 -177.6(5) . . . . ?
C4 C5 C6 C7 88.3(6) . . . . ?
C28 C5 C6 C7 -88.2(6) . . . . ?
C5 C6 C7 C8 -77.8(7) . . . . ?
C5 C6 C7 C27 99.2(6) . . . . ?
C27 C7 C8 C9 -2.1(9) . . . . ?
C6 C7 C8 C9 174.9(5) . . . . ?
C7 C8 C9 C10 -4.9(9) . . . . ?
C7 C8 C9 N40 176.1(5) . . . . ?
C41 N40 C9 C8 -11.0(10) . . . . ?
C41 N40 C9 C10 169.9(6) . . . . ?
C8 C9 C10 C11 5.3(9) . . . . ?
N40 C9 C10 C11 -175.5(5) . . . . ?
C9 C10 C11 C27 1.3(9) . . . . ?
C9 C10 C11 C12 -175.0(5) . . . . ?
C10 C11 C12 C13 78.6(7) . . . . ?
C27 C11 C12 C13 -97.6(6) . . . . ?
C11 C12 C13 C14 -83.5(7) . . . . ?
C11 C12 C13 C26 95.4(6) . . . . ?
C26 C13 C14 C15 -0.6(9) . . . . ?
C12 C13 C14 C15 178.3(5) . . . . ?
C13 C14 C15 C16 -3.3(9) . . . . ?
C13 C14 C15 N51 175.7(5) . . . . ?
C52 N51 C15 C14 13.5(10) . . . . ?
C52 N51 C15 C16 -167.5(5) . . . . ?
C14 C15 C16 C17 4.1(9) . . . . ?
N51 C15 C16 C17 -175.0(5) . . . . ?
C15 C16 C17 C26 -0.8(9) . . . . ?
C15 C16 C17 C18 -177.0(5) . . . . ?
C16 C17 C18 C19 80.2(6) . . . . ?
C26 C17 C18 C19 -96.0(7) . . . . ?
C17 C18 C19 C20 -77.3(7) . . . . ?
C17 C18 C19 C25 99.4(6) . . . . ?
C25 C19 C20 C21 -3.3(9) . . . . ?
C18 C19 C20 C21 173.4(5) . . . . ?
C19 C20 C21 C22 -4.4(9) . . . . ?
C19 C20 C21 N62 174.1(6) . . . . ?
C63 N62 C21 C20 -0.7(10) . . . . ?
C63 N62 C21 C22 177.9(6) . . . . ?
C20 C21 C22 C23 5.1(9) . . . . ?
N62 C21 C22 C23 -173.5(5) . . . . ?
C21 C22 C23 C25 1.9(9) . . . . ?
C21 C22 C23 C24 -176.8(5) . . . . ?
C22 C23 C24 C1 79.0(7) . . . . ?
C25 C23 C24 C1 -99.7(7) . . . . ?
C2 C1 C24 C23 -90.8(7) . . . . ?
C28 C1 C24 C23 87.1(7) . . . . ?
C74 O73 C25 C19 104.8(6) . . . . ?
C74 O73 C25 C23 -75.6(7) . . . . ?
C20 C19 C25 O73 -170.1(5) . . . . ?
C18 C19 C25 O73 13.3(8) . . . . ?
C20 C19 C25 C23 10.3(9) . . . . ?
C18 C19 C25 C23 -166.4(5) . . . . ?
C22 C23 C25 O73 170.9(5) . . . . ?
C24 C23 C25 O73 -10.5(9) . . . . ?
C22 C23 C25 C19 -9.5(9) . . . . ?
C24 C23 C25 C19 169.2(5) . . . . ?
C80 O79 C26 C17 -84.5(7) . . . . ?
C80 O79 C26 C13 96.4(6) . . . . ?
C16 C17 C26 O79 177.6(5) . . . . ?
C18 C17 C26 O79 -6.2(8) . . . . ?
C16 C17 C26 C13 -3.4(9) . . . . ?
C18 C17 C26 C13 172.8(5) . . . . ?
C14 C13 C26 O79 -176.9(5) . . . . ?
C12 C13 C26 O79 4.2(8) . . . . ?
C14 C13 C26 C17 4.1(9) . . . . ?
C12 C13 C26 C17 -174.8(5) . . . . ?
C86 O85 C27 C7 110.2(6) . . . . ?
C86 O85 C27 C11 -73.2(7) . . . . ?
C8 C7 C27 O85 -174.5(5) . . . . ?
C6 C7 C27 O85 8.5(8) . . . . ?
C8 C7 C27 C11 8.9(9) . . . . ?
C6 C7 C27 C11 -168.1(5) . . . . ?
C10 C11 C27 O85 175.0(5) . . . . ?
C12 C11 C27 O85 -8.8(9) . . . . ?
C10 C11 C27 C7 -8.4(9) . . . . ?
C12 C11 C27 C7 167.8(5) . . . . ?
C92 O91 C28 C5 -86.7(6) . . . . ?
C92 O91 C28 C1 93.5(6) . . . . ?
C4 C5 C28 O91 -178.5(5) . . . . ?
C6 C5 C28 O91 -2.0(8) . . . . ?
C4 C5 C28 C1 1.3(8) . . . . ?
C6 C5 C28 C1 177.7(5) . . . . ?
C2 C1 C28 O91 178.7(5) . . . . ?
C24 C1 C28 O91 0.8(8) . . . . ?
C2 C1 C28 C5 -1.1(8) . . . . ?
C24 C1 C28 C5 -179.0(5) . . . . ?
C32 N31 C30 O39 -3.7(10) . . . . ?
C32 N31 C30 N29 177.1(5) . . . . ?
C3 N29 C30 O39 -1.3(10) . . . . ?
C3 N29 C30 N31 177.9(5) . . . . ?
C30 N31 C32 C37 150.6(6) . . . . ?
C30 N31 C32 C33 -30.0(9) . . . . ?
C37 C32 C33 C34 -2.2(9) . . . . ?
N31 C32 C33 C34 178.4(5) . . . . ?
C32 C33 C34 C35 1.2(10) . . . . ?
C33 C34 C35 C36 1.5(10) . . . . ?
C33 C34 C35 C38 -179.3(6) . . . . ?
C34 C35 C36 C37 -3.3(9) . . . . ?
C38 C35 C36 C37 177.6(6) . . . . ?
C33 C32 C37 C36 0.5(9) . . . . ?
N31 C32 C37 C36 179.9(5) . . . . ?
C35 C36 C37 C32 2.3(9) . . . . ?
C43 N42 C41 O50 -8.9(11) . . . . ?
C43 N42 C41 N40 173.0(6) . . . . ?
C9 N40 C41 O50 8.8(11) . . . . ?
C9 N40 C41 N42 -173.1(6) . . . . ?
C41 N42 C43 C44 173.0(7) . . . . ?
C41 N42 C43 C48 -8.1(11) . . . . ?
C48 C43 C44 C45 -1.4(11) . . . . ?
N42 C43 C44 C45 177.6(7) . . . . ?
C43 C44 C45 C46 0.9(12) . . . . ?
C44 C45 C46 C47 0.6(11) . . . . ?
C44 C45 C46 C49 -178.4(7) . . . . ?
C45 C46 C47 C48 -1.4(11) . . . . ?
C49 C46 C47 C48 177.5(7) . . . . ?
C46 C47 C48 C43 0.9(11) . . . . ?
C44 C43 C48 C47 0.6(10) . . . . ?
N42 C43 C48 C47 -178.3(6) . . . . ?
C54 N53 C52 O61 -3.5(10) . . . . ?
C54 N53 C52 N51 178.6(5) . . . . ?
C15 N51 C52 O61 7.3(10) . . . . ?
C15 N51 C52 N53 -174.8(5) . . . . ?
C52 N53 C54 C55 149.6(6) . . . . ?
C52 N53 C54 C59 -33.6(9) . . . . ?
C59 C54 C55 C56 1.3(9) . . . . ?
N53 C54 C55 C56 178.2(5) . . . . ?
C54 C55 C56 C57 -0.9(10) . . . . ?
C55 C56 C57 C58 0.4(9) . . . . ?
C55 C56 C57 C60 -178.8(6) . . . . ?
C56 C57 C58 C59 -0.4(9) . . . . ?
C60 C57 C58 C59 178.8(6) . . . . ?
C57 C58 C59 C54 0.9(9) . . . . ?
C55 C54 C59 C58 -1.3(9) . . . . ?
N53 C54 C59 C58 -178.1(5) . . . . ?
C21 N62 C63 O72 7.6(11) . . . . ?
C21 N62 C63 N64 -173.1(6) . . . . ?
C65 N64 C63 O72 5.2(10) . . . . ?
C65 N64 C63 N62 -174.1(5) . . . . ?
C63 N64 C65 C66 151.2(6) . . . . ?
C63 N64 C65 C70 -29.0(10) . . . . ?
C70 C65 C66 C67 4.6(10) . . . . ?
N64 C65 C66 C67 -175.5(6) . . . . ?
C65 C66 C67 C68 -0.2(11) . . . . ?
C66 C67 C68 C69 -3.2(11) . . . . ?
C66 C67 C68 C71 174.1(7) . . . . ?
C67 C68 C69 C70 2.2(11) . . . . ?
C71 C68 C69 C70 -175.1(7) . . . . ?
C68 C69 C70 C65 2.1(10) . . . . ?
C66 C65 C70 C69 -5.5(10) . . . . ?
N64 C65 C70 C69 174.6(6) . . . . ?
C25 O73 C74 C75 -92.4(8) . . . . ?
O73 C74 C75 C76 -167.0(9) . . . . ?
C74 C75 C76 C77 175.4(10) . . . . ?
C75 C76 C77 C78 -72.9(17) . . . . ?
C26 O79 C80 C81 167.1(6) . . . . ?
O79 C80 C81 C82 -172.3(6) . . . . ?
C80 C81 C82 C83 176.6(7) . . . . ?
C81 C82 C83 C84 178.3(8) . . . . ?
C27 O85 C86 C87 -85.6(7) . . . . ?
O85 C86 C87 C88 175.1(6) . . . . ?
C86 C87 C88 C89 -166.7(9) . . . . ?
C87 C88 C89 C90 -179.9(9) . . . . ?
C28 O91 C92 C93 174.1(5) . . . . ?
O91 C92 C93 C94 -173.5(6) . . . . ?
C92 C93 C94 C95 179.9(7) . . . . ?
C93 C94 C95 C96 176.4(7) . . . . ?
C124 C97 C98 C99 -1.4(10) . . . . ?
C120 C97 C98 C99 178.0(6) . . . . ?
C97 C98 C99 C100 -5.8(10) . . . . ?
C97 C98 C99 N125 175.0(6) . . . . ?
C126 N125 C99 C98 -151.3(6) . . . . ?
C126 N125 C99 C100 29.5(10) . . . . ?
C98 C99 C100 C101 5.1(10) . . . . ?
N125 C99 C100 C101 -175.7(6) . . . . ?
C99 C100 C101 C124 2.7(10) . . . . ?
C99 C100 C101 C102 -175.8(6) . . . . ?
C100 C101 C102 C103 74.3(8) . . . . ?
C124 C101 C102 C103 -104.3(7) . . . . ?
C101 C102 C103 C104 -88.2(7) . . . . ?
C101 C102 C103 C123 87.6(7) . . . . ?
C123 C103 C104 C105 -1.5(8) . . . . ?
C102 C103 C104 C105 174.5(5) . . . . ?
C103 C104 C105 C106 -1.3(8) . . . . ?
C103 C104 C105 N136 179.3(5) . . . . ?
C137 N136 C105 C106 -14.3(9) . . . . ?
C137 N136 C105 C104 165.1(5) . . . . ?
C104 C105 C106 C107 2.5(8) . . . . ?
N136 C105 C106 C107 -178.1(5) . . . . ?
C105 C106 C107 C123 -1.0(8) . . . . ?
C105 C106 C107 C108 -178.0(5) . . . . ?
C123 C107 C108 C109 -86.7(7) . . . . ?
C106 C107 C108 C109 90.2(6) . . . . ?
C107 C108 C109 C110 -77.8(7) . . . . ?
C107 C108 C109 C122 101.6(7) . . . . ?
C122 C109 C110 C111 -3.8(9) . . . . ?
C108 C109 C110 C111 175.6(6) . . . . ?
C109 C110 C111 C112 -4.1(10) . . . . ?
C109 C110 C111 N147 176.2(6) . . . . ?
C148 N147 C111 C110 -152.2(6) . . . . ?
C148 N147 C111 C112 28.1(9) . . . . ?
C110 C111 C112 C113 5.9(9) . . . . ?
N147 C111 C112 C113 -174.4(6) . . . . ?
C111 C112 C113 C122 0.4(9) . . . . ?
C111 C112 C113 C114 -178.2(6) . . . . ?
C112 C113 C114 C115 73.4(8) . . . . ?
C122 C113 C114 C115 -105.1(7) . . . . ?
C113 C114 C115 C116 -93.4(7) . . . . ?
C113 C114 C115 C121 83.7(7) . . . . ?
C121 C115 C116 C117 0.4(8) . . . . ?
C114 C115 C116 C117 177.6(5) . . . . ?
C115 C116 C117 C118 -1.7(9) . . . . ?
C115 C116 C117 N158 178.8(5) . . . . ?
C159 N158 C117 C116 168.5(6) . . . . ?
C159 N158 C117 C118 -11.0(10) . . . . ?
C116 C117 C118 C119 1.7(8) . . . . ?
N158 C117 C118 C119 -178.8(5) . . . . ?
C117 C118 C119 C121 -0.5(8) . . . . ?
C117 C118 C119 C120 -178.7(5) . . . . ?
C98 C97 C120 C119 -74.9(7) . . . . ?
C124 C97 C120 C119 104.4(7) . . . . ?
C121 C119 C120 C97 -83.2(6) . . . . ?
C118 C119 C120 C97 95.0(6) . . . . ?
C170 O169 C121 C115 89.5(7) . . . . ?
C170 O169 C121 C119 -91.4(7) . . . . ?
C116 C115 C121 O169 179.9(5) . . . . ?
C114 C115 C121 O169 2.8(8) . . . . ?
C116 C115 C121 C119 0.9(8) . . . . ?
C114 C115 C121 C119 -176.3(5) . . . . ?
C118 C119 C121 O169 -179.9(5) . . . . ?
C120 C119 C121 O169 -1.7(8) . . . . ?
C118 C119 C121 C115 -0.8(8) . . . . ?
C120 C119 C121 C115 177.4(5) . . . . ?
C176 O175 C122 C113 -90.6(7) . . . . ?
C176 O175 C122 C109 89.4(7) . . . . ?
C112 C113 C122 O175 171.6(6) . . . . ?
C114 C113 C122 O175 -9.9(10) . . . . ?
C112 C113 C122 C109 -8.4(10) . . . . ?
C114 C113 C122 C109 170.1(6) . . . . ?
C110 C109 C122 O175 -170.0(6) . . . . ?
C108 C109 C122 O175 10.6(9) . . . . ?
C110 C109 C122 C113 10.1(9) . . . . ?
C108 C109 C122 C113 -169.3(6) . . . . ?
C182 O181 C123 C107 -110.8(6) . . . . ?
C182 O181 C123 C103 72.6(7) . . . . ?
C106 C107 C123 O181 -178.4(5) . . . . ?
C108 C107 C123 O181 -1.5(8) . . . . ?
C106 C107 C123 C103 -1.8(8) . . . . ?
C108 C107 C123 C103 175.1(5) . . . . ?
C104 C103 C123 O181 179.5(5) . . . . ?
C102 C103 C123 O181 3.7(8) . . . . ?
C104 C103 C123 C107 3.0(8) . . . . ?
C102 C103 C123 C107 -172.8(5) . . . . ?
C188 O187 C124 C101 -73.9(7) . . . . ?
C188 O187 C124 C97 105.9(7) . . . . ?
C100 C101 C124 O187 169.5(6) . . . . ?
C102 C101 C124 O187 -11.9(10) . . . . ?
C100 C101 C124 C97 -10.2(10) . . . . ?
C102 C101 C124 C97 168.4(6) . . . . ?
C98 C97 C124 O187 -170.3(6) . . . . ?
C120 C97 C124 O187 10.4(9) . . . . ?
C98 C97 C124 C101 9.5(10) . . . . ?
C120 C97 C124 C101 -169.9(6) . . . . ?
C99 N125 C126 O135 -15.5(10) . . . . ?
C99 N125 C126 N127 167.6(6) . . . . ?
C128 N127 C126 O135 14.1(11) . . . . ?
C128 N127 C126 N125 -169.0(6) . . . . ?
C126 N127 C128 C133 -172.9(6) . . . . ?
C126 N127 C128 C129 9.1(10) . . . . ?
C133 C128 C129 C130 -1.1(9) . . . . ?
N127 C128 C129 C130 176.9(6) . . . . ?
C128 C129 C130 C131 0.4(11) . . . . ?
C129 C130 C131 C132 0.8(11) . . . . ?
C129 C130 C131 C134 -176.6(7) . . . . ?
C130 C131 C132 C133 -1.5(11) . . . . ?
C134 C131 C132 C133 176.1(7) . . . . ?
C131 C132 C133 C128 0.8(11) . . . . ?
C129 C128 C133 C132 0.5(10) . . . . ?
N127 C128 C133 C132 -177.6(6) . . . . ?
C105 N136 C137 O146 15.1(10) . . . . ?
C105 N136 C137 N138 -165.4(5) . . . . ?
C139 N138 C137 O146 0.1(9) . . . . ?
C139 N138 C137 N136 -179.5(5) . . . . ?
C137 N138 C139 C144 29.4(9) . . . . ?
C137 N138 C139 C140 -151.6(6) . . . . ?
C144 C139 C140 C141 -2.7(9) . . . . ?
N138 C139 C140 C141 178.3(5) . . . . ?
C139 C140 C141 C142 0.3(10) . . . . ?
C140 C141 C142 C143 2.2(10) . . . . ?
C140 C141 C142 C145 -179.1(6) . . . . ?
C141 C142 C143 C144 -2.5(10) . . . . ?
C145 C142 C143 C144 178.8(7) . . . . ?
C142 C143 C144 C139 0.2(10) . . . . ?
C140 C139 C144 C143 2.4(9) . . . . ?
N138 C139 C144 C143 -178.6(6) . . . . ?
C150 N149 C148 O157 8.0(10) . . . . ?
C150 N149 C148 N147 -172.3(6) . . . . ?
C111 N147 C148 O157 -9.2(10) . . . . ?
C111 N147 C148 N149 171.2(5) . . . . ?
C148 N149 C150 C155 10.7(10) . . . . ?
C148 N149 C150 C151 -170.8(6) . . . . ?
C155 C150 C151 C152 -0.3(9) . . . . ?
N149 C150 C151 C152 -178.9(6) . . . . ?
C150 C151 C152 C153 0.7(10) . . . . ?
C151 C152 C153 C154 -0.7(11) . . . . ?
C151 C152 C153 C156 179.1(7) . . . . ?
C152 C153 C154 C155 0.4(11) . . . . ?
C156 C153 C154 C155 -179.4(7) . . . . ?
C151 C150 C155 C154 0.0(9) . . . . ?
N149 C150 C155 C154 178.5(6) . . . . ?
C153 C154 C155 C150 -0.1(11) . . . . ?
C117 N158 C159 O168 15.4(10) . . . . ?
C117 N158 C159 N160 -164.1(5) . . . . ?
C161 N160 C159 O168 1.4(9) . . . . ?
C161 N160 C159 N158 -179.1(5) . . . . ?
C159 N160 C161 C162 16.2(9) . . . . ?
C159 N160 C161 C166 -164.8(5) . . . . ?
C166 C161 C162 C163 0.8(9) . . . . ?
N160 C161 C162 C163 179.7(5) . . . . ?
C161 C162 C163 C164 -0.7(10) . . . . ?
C162 C163 C164 C165 0.6(10) . . . . ?
C162 C163 C164 C167 -178.7(6) . . . . ?
C163 C164 C165 C166 -0.6(10) . . . . ?
C167 C164 C165 C166 178.6(6) . . . . ?
C164 C165 C166 C161 0.7(10) . . . . ?
C162 C161 C166 C165 -0.8(9) . . . . ?
N160 C161 C166 C165 -179.8(5) . . . . ?
C121 O169 C170 C171 172.3(6) . . . . ?
O169 C170 C171 C172 177.3(7) . . . . ?
C170 C171 C172 C173 174.9(9) . . . . ?
C171 C172 C173 C174 -83.6(13) . . . . ?
C122 O175 C176 C177 166.7(6) . . . . ?
O175 C176 C177 C178 -174.9(8) . . . . ?
C176 C177 C178 C179 -172.2(10) . . . . ?
C177 C178 C179 C180 -49(2) . . . . ?
C123 O181 C182 C183 89.8(8) . . . . ?
O181 C182 C183 C184 172.8(6) . . . . ?
C182 C183 C184 C185 170.7(8) . . . . ?
C183 C184 C185 C186 64.0(13) . . . . ?
C124 O187 C188 C189 -78.5(7) . . . . ?
O187 C188 C189 C190 -74.9(9) . . . . ?
C188 C189 C190 C191 173.8(9) . . . . ?
C189 C190 C191 C192 177.4(13) . . . . ?
C200 N193 C194 C195 179.7(6) . . . . ?
C198 N193 C194 C195 -57.1(8) . . . . ?
C196 N193 C194 C195 56.4(8) . . . . ?
C200 N193 C196 C197 -60.5(8) . . . . ?
C194 N193 C196 C197 62.6(8) . . . . ?
C198 N193 C196 C197 -179.8(6) . . . . ?
C200 N193 C198 C199 64.6(8) . . . . ?
C194 N193 C198 C199 -58.2(8) . . . . ?
C196 N193 C198 C199 -176.5(6) . . . . ?
C194 N193 C200 C201 -178.8(6) . . . . ?
C198 N193 C200 C201 58.8(8) . . . . ?
C196 N193 C200 C201 -55.5(8) . . . . ?
