#------------------------------------------------------------------------------
#$Date: 2020-12-04 08:04:18 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/19/4131957.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_4131957
loop_
_publ_author_name
'Malik, Abaid Ullah'
'Gan, Fuwei'
'Shen, Chengshuo'
'Yu, Na'
'Wang, Ruibin'
'Crassous, Jeanne'
'Shu, Mouhai'
'Qiu, Huibin'
_publ_section_title
;
 Chiral Organic Cages with a Triple-Stranded Helical Structure Derived
 from Helicene.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2769
_journal_page_last               2772
_journal_paper_doi               10.1021/jacs.7b13512
_journal_volume                  140
_journal_year                    2018
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C168 H138 N8 O6, 2(C H2 Cl2), 38/3(O)'
_chemical_formula_sum            'C170 H142 Cl4 N8 O18.66667'
_chemical_formula_weight         2737.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.628(3)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   47.826(2)
_cell_length_b                   21.1891(9)
_cell_length_c                   27.0097(12)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.86
_cell_measurement_theta_min      2.37
_cell_volume                     27282(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57197
_diffrn_reflns_point_group_measured_fraction_full 0.843
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        66.771
_diffrn_reflns_theta_max         66.771
_diffrn_reflns_theta_min         2.767
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             8612
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details
;
 Flack x determined using 7773 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.114(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2711
_refine_ls_number_reflns         40769
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.1416
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3379
_refine_ls_wR_factor_ref         0.3812
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_full    0.713
_reflns_Friedel_fraction_max     0.713
_reflns_number_gt                26115
_reflns_number_total             40769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b13512_si_005.cif
_cod_data_source_block           R_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'RM' was changed
to 'rm' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2020-12-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C510 H426 Cl12 N24 O56'
_cod_original_formula_weight         8212.12
_cod_original_formula_moiety         '3(C168 H138 N8 O6), 6(C H2 Cl2), 38(O)'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4131957
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1 O 0.53397(16) 0.4282(4) 0.1858(3) 0.0966(19) Uani 1 1 d . . .
O2 O 0.90100(15) -0.1213(5) 0.2133(4) 0.114(3) Uani 1 1 d . . .
O3 O 0.50541(16) 0.1467(5) 0.2703(4) 0.123(3) Uani 1 1 d . . .
O4 O 0.93199(16) 0.1804(5) 0.1728(4) 0.110(2) Uani 1 1 d . . .
O5 O 0.57072(15) 0.3533(3) 0.4262(3) 0.0885(17) Uani 1 1 d . . .
O6 O 0.87224(18) -0.0044(6) -0.0108(4) 0.131(4) Uani 1 1 d . . .
O7 O 0.31212(16) 0.9078(3) 0.6537(3) 0.0927(18) Uani 1 1 d . . .
O8 O 0.68116(15) 0.5936(3) 0.3553(3) 0.096(2) Uani 1 1 d . . .
O9 O 0.28157(15) 0.7685(4) 0.4301(3) 0.099(2) Uani 1 1 d . . .
O11 O 0.6333(4) -0.0090(8) -0.1325(14) 0.33(2) Uani 1 1 d . . .
O12 O 0.4158(4) 1.0462(10) 0.5572(14) 0.268(14) Uani 1 1 d . . .
O13 O 0.8491(3) -0.3111(6) 0.3930(5) 0.149(4) Uani 1 1 d . . .
O14 O 0.5919(3) 0.6940(11) 0.2251(8) 0.218(9) Uani 1 1 d . . .
O15 O 0.6472(3) 0.6437(6) 0.2175(7) 0.160(5) Uani 1 1 d . . .
O16 O 0.5337(4) 0.5944(9) 0.2768(9) 0.210(8) Uani 1 1 d . . .
O17 O 0.5316(3) 0.3381(7) 0.0368(8) 0.183(6) Uani 1 1 d . . .
O18 O 0.4444(3) 0.5748(8) 0.3483(8) 0.199(8) Uani 1 1 d . . .
O19 O 0.3932(2) 0.6347(6) 0.3600(5) 0.139(4) Uani 1 1 d . . .
O20 O 0.7917(7) -0.2394(13) 0.1275(12) 0.290(16) Uani 1 1 d . . .
O21 O 0.3286(9) 0.9663(9) 0.2606(9) 0.295(17) Uani 1 1 d . . .
O22 O 0.4734(5) 1.0825(10) 0.5844(11) 0.262(14) Uani 1 1 d . . .
O23 O 0.8881(5) -0.1985(12) -0.0215(10) 0.234(9) Uani 1 1 d . . .
O24 O 0.6561(4) 0.2118(14) 0.0267(13) 0.257(12) Uani 1 1 d . . .
O25 O 0.3725(6) 0.8326(9) 0.8570(5) 0.221(10) Uani 1 1 d . . .
O26 O 0.7420(4) 0.5408(8) 0.3411(7) 0.184(6) Uani 1 1 d . . .
O27 O 0.8467(6) -0.433(2) 0.4127(13) 0.33(2) Uani 1 1 d . . .
O28 O 0.5787(6) 0.8479(14) 0.1609(8) 0.245(10) Uani 1 1 d . . .
O29 O 0.4875(4) 0.6719(8) 0.2672(10) 0.221(9) Uani 1 1 d . . .
C1 C 0.4641(2) 0.3798(7) 0.2779(5) 0.100(3) Uani 1 1 d . . .
H1A H 0.4699 0.4235 0.2709 0.120 Uiso 1 1 calc R U .
H1B H 0.4438 0.3800 0.2823 0.120 Uiso 1 1 calc R U .
C2 C 0.4698(2) 0.3375(8) 0.2340(5) 0.106(4) Uani 1 1 d . . .
H2A H 0.4691 0.2926 0.2442 0.128 Uiso 1 1 calc R U .
H2B H 0.4551 0.3443 0.2066 0.128 Uiso 1 1 calc R U .
C3 C 0.51573(19) 0.3084(5) 0.2161(4) 0.085(2) Uani 1 1 d . . .
H3A H 0.5113 0.2677 0.2280 0.102 Uiso 1 1 calc R U .
C4 C 0.54339(18) 0.3188(5) 0.1975(4) 0.081(2) Uani 1 1 d . . .
C5 C 0.55165(17) 0.3800(5) 0.1825(3) 0.077(2) Uani 1 1 d . . .
C6 C 0.57837(19) 0.3888(5) 0.1646(3) 0.080(2) Uani 1 1 d . . .
C7 C 0.59536(18) 0.3361(5) 0.1621(3) 0.082(2) Uani 1 1 d . . .
H7A H 0.6134 0.3414 0.1502 0.098 Uiso 1 1 calc R U .
C8 C 0.58732(19) 0.2746(5) 0.1766(4) 0.083(2) Uani 1 1 d . . .
C9 C 0.5614(2) 0.2673(5) 0.1946(4) 0.086(2) Uani 1 1 d . . .
H9A H 0.5557 0.2269 0.2052 0.103 Uiso 1 1 calc R U .
C10 C 0.5879(2) 0.4549(6) 0.1499(4) 0.096(3) Uani 1 1 d . . .
C11 C 0.6177(3) 0.4497(8) 0.1324(7) 0.126(5) Uani 1 1 d . . .
H11A H 0.6176 0.4204 0.1043 0.189 Uiso 1 1 calc R U .
H11B H 0.6240 0.4914 0.1220 0.189 Uiso 1 1 calc R U .
H11C H 0.6306 0.4341 0.1597 0.189 Uiso 1 1 calc R U .
C12 C 0.5875(4) 0.4996(7) 0.1929(7) 0.134(5) Uani 1 1 d . . .
H12A H 0.5937 0.5414 0.1828 0.201 Uiso 1 1 calc R U .
H12B H 0.5684 0.5024 0.2034 0.201 Uiso 1 1 calc R U .
H12C H 0.6002 0.4841 0.2206 0.201 Uiso 1 1 calc R U .
C13 C 0.5696(3) 0.4783(11) 0.1038(7) 0.142(6) Uani 1 1 d . . .
H13A H 0.5705 0.4478 0.0768 0.213 Uiso 1 1 calc R U .
H13B H 0.5501 0.4828 0.1121 0.213 Uiso 1 1 calc R U .
H13C H 0.5766 0.5193 0.0933 0.213 Uiso 1 1 calc R U .
C14 C 0.60462(19) 0.2216(5) 0.1696(4) 0.087(2) Uani 1 1 d . . .
C15 C 0.6177(2) 0.1738(6) 0.1621(5) 0.095(3) Uani 1 1 d . . .
C16 C 0.63232(19) 0.1165(6) 0.1549(4) 0.088(3) Uani 1 1 d . . .
C17 C 0.6526(2) 0.0957(6) 0.1889(4) 0.090(3) Uani 1 1 d . . .
H17A H 0.6580 0.1210 0.2171 0.108 Uiso 1 1 calc R U .
C18 C 0.6658(2) 0.0371(6) 0.1832(4) 0.088(3) Uani 1 1 d . . .
H18A H 0.6795 0.0225 0.2079 0.106 Uiso 1 1 calc R U .
C19 C 0.65905(19) 0.0020(6) 0.1429(4) 0.083(2) Uani 1 1 d . . .
H19A H 0.6675 -0.0383 0.1403 0.100 Uiso 1 1 calc R U .
C20 C 0.63944(18) 0.0232(5) 0.1033(4) 0.082(2) Uani 1 1 d . . .
C21 C 0.62527(18) 0.0797(6) 0.1122(4) 0.089(3) Uani 1 1 d . . .
C22 C 0.6027(2) 0.0972(7) 0.0768(5) 0.107(4) Uani 1 1 d . . .
H22A H 0.5936 0.1363 0.0812 0.128 Uiso 1 1 calc R U .
C23 C 0.5941(3) 0.0624(9) 0.0387(6) 0.121(5) Uani 1 1 d . . .
H23A H 0.5786 0.0760 0.0172 0.145 Uiso 1 1 calc R U .
C24 C 0.6081(2) 0.0021(9) 0.0287(5) 0.116(4) Uani 1 1 d . . .
C25 C 0.63263(19) -0.0121(6) 0.0581(4) 0.093(3) Uani 1 1 d . . .
C26 C 0.6497(2) -0.0678(6) 0.0434(4) 0.093(3) Uani 1 1 d . . .
C27 C 0.6351(3) -0.1123(8) 0.0138(5) 0.112(4) Uani 1 1 d . . .
C28 C 0.6080(3) -0.0982(11) -0.0118(6) 0.139(6) Uani 1 1 d . . .
H28A H 0.5984 -0.1293 -0.0319 0.166 Uiso 1 1 calc R U .
C29 C 0.5964(3) -0.0392(12) -0.0067(7) 0.144(7) Uani 1 1 d . . .
H29A H 0.5803 -0.0270 -0.0275 0.173 Uiso 1 1 calc R U .
C30 C 0.6462(3) -0.1758(8) 0.0083(6) 0.121(4) Uani 1 1 d . . .
H30A H 0.6359 -0.2073 -0.0104 0.145 Uiso 1 1 calc R U .
C31 C 0.6712(3) -0.1875(7) 0.0304(6) 0.116(4) Uani 1 1 d . . .
H31A H 0.6779 -0.2297 0.0302 0.139 Uiso 1 1 calc R U .
C32 C 0.6782(2) -0.0781(6) 0.0566(4) 0.088(3) Uani 1 1 d . . .
C33 C 0.6892(2) -0.1400(6) 0.0550(4) 0.094(3) Uani 1 1 d . . .
C34 C 0.7154(3) -0.1545(6) 0.0744(6) 0.110(4) Uani 1 1 d . . .
H34A H 0.7210 -0.1975 0.0747 0.132 Uiso 1 1 calc R U .
C35 C 0.7339(2) -0.1105(6) 0.0935(5) 0.098(3) Uani 1 1 d . . .
H35A H 0.7517 -0.1228 0.1090 0.118 Uiso 1 1 calc R U .
C36 C 0.72603(19) -0.0446(5) 0.0897(4) 0.084(2) Uani 1 1 d . . .
C37 C 0.69906(19) -0.0282(5) 0.0688(3) 0.081(2) Uani 1 1 d . . .
C38 C 0.6936(2) 0.0366(5) 0.0574(4) 0.086(2) Uani 1 1 d . . .
H38A H 0.6765 0.0482 0.0392 0.103 Uiso 1 1 calc R U .
C39 C 0.7131(2) 0.0831(6) 0.0727(5) 0.101(3) Uani 1 1 d . . .
H39A H 0.7089 0.1264 0.0667 0.121 Uiso 1 1 calc R U .
C40 C 0.7388(2) 0.0654(6) 0.0968(5) 0.098(3) Uani 1 1 d . . .
H40A H 0.7517 0.0972 0.1082 0.117 Uiso 1 1 calc R U .
C41 C 0.74566(19) 0.0044(6) 0.1043(4) 0.089(3) Uani 1 1 d . . .
C42 C 0.7724(2) -0.0140(6) 0.1278(5) 0.097(3) Uani 1 1 d . . .
C43 C 0.7951(2) -0.0301(5) 0.1457(5) 0.093(3) Uani 1 1 d . . .
C44 C 0.8224(2) -0.0526(5) 0.1636(5) 0.090(3) Uani 1 1 d . . .
C45 C 0.8285(2) -0.0702(5) 0.2140(5) 0.093(3) Uani 1 1 d . . .
H45A H 0.8144 -0.0649 0.2364 0.111 Uiso 1 1 calc R U .
C46 C 0.8538(2) -0.0944(5) 0.2316(5) 0.092(3) Uani 1 1 d . . .
C47 C 0.8752(2) -0.0991(6) 0.1974(6) 0.100(3) Uani 1 1 d . . .
C48 C 0.8698(2) -0.0843(5) 0.1481(5) 0.093(3) Uani 1 1 d . . .
C49 C 0.8434(2) -0.0606(6) 0.1316(5) 0.093(3) Uani 1 1 d . . .
H49A H 0.8398 -0.0498 0.0976 0.112 Uiso 1 1 calc R U .
C50 C 0.8606(3) -0.1086(7) 0.2887(6) 0.109(4) Uani 1 1 d . . .
C51 C 0.8333(3) -0.1025(8) 0.3169(6) 0.123(4) Uani 1 1 d . . .
H51A H 0.8192 -0.1325 0.3030 0.184 Uiso 1 1 calc R U .
H51B H 0.8378 -0.1117 0.3522 0.184 Uiso 1 1 calc R U .
H51C H 0.8260 -0.0594 0.3132 0.184 Uiso 1 1 calc R U .
C52 C 0.8825(3) -0.0628(8) 0.3096(6) 0.120(4) Uani 1 1 d . . .
H52A H 0.8755 -0.0196 0.3053 0.181 Uiso 1 1 calc R U .
H52B H 0.8869 -0.0714 0.3451 0.181 Uiso 1 1 calc R U .
H52C H 0.8996 -0.0677 0.2921 0.181 Uiso 1 1 calc R U .
C53 C 0.8701(4) -0.1784(9) 0.2940(9) 0.147(6) Uani 1 1 d . . .
H53A H 0.8551 -0.2060 0.2798 0.220 Uiso 1 1 calc R U .
H53B H 0.8869 -0.1848 0.2762 0.220 Uiso 1 1 calc R U .
H53C H 0.8743 -0.1885 0.3292 0.220 Uiso 1 1 calc R U .
C54 C 0.8899(2) -0.0916(7) 0.1116(5) 0.103(3) Uani 1 1 d . . .
H54A H 0.8846 -0.0804 0.0781 0.123 Uiso 1 1 calc R U .
C55 C 0.9341(3) -0.1228(10) 0.0837(6) 0.129(5) Uani 1 1 d . . .
H55A H 0.9251 -0.1072 0.0517 0.155 Uiso 1 1 calc R U .
H55B H 0.9376 -0.1685 0.0802 0.155 Uiso 1 1 calc R U .
C56 C 0.9616(2) -0.0894(10) 0.0949(6) 0.128(5) Uani 1 1 d . . .
H56A H 0.9690 -0.0999 0.1292 0.153 Uiso 1 1 calc R U .
H56B H 0.9751 -0.1052 0.0720 0.153 Uiso 1 1 calc R U .
C61 C 0.4654(2) 0.3057(7) 0.3459(5) 0.101(3) Uani 1 1 d . . .
H61A H 0.4548 0.2812 0.3194 0.121 Uiso 1 1 calc R U .
H61B H 0.4519 0.3227 0.3682 0.121 Uiso 1 1 calc R U .
C62 C 0.4855(3) 0.2623(6) 0.3750(5) 0.098(3) Uani 1 1 d . . .
H62A H 0.4984 0.2876 0.3977 0.118 Uiso 1 1 calc R U .
H62B H 0.4749 0.2336 0.3955 0.118 Uiso 1 1 calc R U .
C63 C 0.5277(2) 0.2267(5) 0.3468(5) 0.088(2) Uani 1 1 d . . .
H63A H 0.5367 0.2541 0.3710 0.105 Uiso 1 1 calc R U .
C64 C 0.5456(2) 0.1885(4) 0.3168(4) 0.084(2) Uani 1 1 d . . .
C65 C 0.5334(2) 0.1489(5) 0.2804(5) 0.092(3) Uani 1 1 d . . .
C66 C 0.5504(2) 0.1100(4) 0.2512(5) 0.088(3) Uani 1 1 d . . .
C67 C 0.57992(19) 0.1153(4) 0.2617(4) 0.078(2) Uani 1 1 d . . .
H67A H 0.5920 0.0914 0.2427 0.093 Uiso 1 1 calc R U .
C68 C 0.59158(19) 0.1548(4) 0.2993(4) 0.076(2) Uani 1 1 d . . .
C69 C 0.57413(19) 0.1914(4) 0.3259(4) 0.080(2) Uani 1 1 d . . .
H69A H 0.5821 0.2190 0.3509 0.096 Uiso 1 1 calc R U .
C70 C 0.5385(2) 0.0669(6) 0.2105(6) 0.108(4) Uani 1 1 d . . .
C71 C 0.5218(5) 0.0130(12) 0.2362(14) 0.219(16) Uani 1 1 d . . .
H71A H 0.5137 -0.0163 0.2109 0.329 Uiso 1 1 calc R U .
H71B H 0.5346 -0.0101 0.2600 0.329 Uiso 1 1 calc R U .
H71C H 0.5067 0.0319 0.2538 0.329 Uiso 1 1 calc R U .
C72 C 0.5614(3) 0.0317(7) 0.1845(6) 0.120(4) Uani 1 1 d . . .
H72A H 0.5526 0.0044 0.1584 0.179 Uiso 1 1 calc R U .
H72B H 0.5736 0.0623 0.1697 0.179 Uiso 1 1 calc R U .
H72C H 0.5726 0.0059 0.2088 0.179 Uiso 1 1 calc R U .
C73 C 0.5207(5) 0.1048(11) 0.1693(10) 0.184(11) Uani 1 1 d . . .
H73A H 0.5133 0.0758 0.1432 0.276 Uiso 1 1 calc R U .
H73B H 0.5051 0.1259 0.1840 0.276 Uiso 1 1 calc R U .
H73C H 0.5326 0.1365 0.1549 0.276 Uiso 1 1 calc R U .
C74 C 0.6215(2) 0.1563(4) 0.3109(4) 0.078(2) Uani 1 1 d . . .
C75 C 0.64572(19) 0.1566(4) 0.3228(4) 0.076(2) Uani 1 1 d . . .
C76 C 0.67491(17) 0.1540(4) 0.3417(4) 0.0728(19) Uani 1 1 d . . .
C77 C 0.6947(2) 0.1918(4) 0.3207(4) 0.082(2) Uani 1 1 d . . .
H77A H 0.6894 0.2180 0.2930 0.098 Uiso 1 1 calc R U .
C78 C 0.7219(2) 0.1901(5) 0.3411(4) 0.083(2) Uani 1 1 d . . .
H78A H 0.7351 0.2183 0.3287 0.099 Uiso 1 1 calc R U .
C79 C 0.73077(17) 0.1496(4) 0.3786(4) 0.0729(19) Uani 1 1 d . . .
H79A H 0.7499 0.1500 0.3913 0.087 Uiso 1 1 calc R U .
C80 C 0.71191(18) 0.1073(4) 0.3986(3) 0.0715(19) Uani 1 1 d . . .
C81 C 0.68324(18) 0.1125(4) 0.3820(4) 0.0716(19) Uani 1 1 d . . .
C82 C 0.6628(2) 0.0790(4) 0.4082(4) 0.079(2) Uani 1 1 d . . .
H82A H 0.6435 0.0814 0.3967 0.094 Uiso 1 1 calc R U .
C83 C 0.6703(2) 0.0450(5) 0.4480(4) 0.080(2) Uani 1 1 d . . .
H83A H 0.6563 0.0261 0.4661 0.096 Uiso 1 1 calc R U .
C84 C 0.6992(2) 0.0360(4) 0.4646(4) 0.079(2) Uani 1 1 d . . .
C85 C 0.72031(18) 0.0605(4) 0.4363(3) 0.0707(18) Uani 1 1 d . . .
C86 C 0.74909(18) 0.0415(4) 0.4486(3) 0.0737(19) Uani 1 1 d . . .
C87 C 0.7563(2) 0.0177(5) 0.4972(4) 0.082(2) Uani 1 1 d . . .
C88 C 0.7341(2) -0.0016(5) 0.5266(4) 0.088(2) Uani 1 1 d . . .
H88A H 0.7387 -0.0181 0.5589 0.105 Uiso 1 1 calc R U .
C89 C 0.7073(2) 0.0027(5) 0.5099(4) 0.086(2) Uani 1 1 d . . .
H89A H 0.6933 -0.0164 0.5281 0.103 Uiso 1 1 calc R U .
C90 C 0.7848(2) 0.0149(6) 0.5150(5) 0.097(3) Uani 1 1 d . . .
H90A H 0.7895 -0.0008 0.5476 0.117 Uiso 1 1 calc R U .
C91 C 0.8055(2) 0.0335(6) 0.4878(4) 0.093(3) Uani 1 1 d . . .
H91A H 0.8242 0.0366 0.5023 0.112 Uiso 1 1 calc R U .
C92 C 0.77170(19) 0.0455(4) 0.4151(4) 0.074(2) Uani 1 1 d . . .
C93 C 0.7989(2) 0.0486(5) 0.4369(4) 0.083(2) Uani 1 1 d . . .
C94 C 0.8216(2) 0.0655(5) 0.4067(5) 0.089(3) Uani 1 1 d . . .
H94A H 0.8400 0.0707 0.4222 0.107 Uiso 1 1 calc R U .
C95 C 0.8172(2) 0.0738(5) 0.3579(5) 0.087(3) Uani 1 1 d . . .
H95A H 0.8320 0.0889 0.3395 0.105 Uiso 1 1 calc R U .
C96 C 0.79004(18) 0.0598(4) 0.3325(4) 0.076(2) Uani 1 1 d . . .
C97 C 0.76737(18) 0.0432(4) 0.3616(4) 0.0720(19) Uani 1 1 d . . .
C98 C 0.74290(18) 0.0206(4) 0.3367(4) 0.077(2) Uani 1 1 d . . .
H98A H 0.7282 0.0057 0.3552 0.092 Uiso 1 1 calc R U .
C99 C 0.73950(19) 0.0194(5) 0.2861(4) 0.082(2) Uani 1 1 d . . .
H99A H 0.7225 0.0036 0.2702 0.099 Uiso 1 1 calc R U .
C100 C 0.7606(2) 0.0408(5) 0.2568(4) 0.086(2) Uani 1 1 d . . .
H10A H 0.7575 0.0418 0.2216 0.104 Uiso 1 1 calc R U .
C101 C 0.78618(19) 0.0607(4) 0.2803(4) 0.082(2) Uani 1 1 d . . .
C102 C 0.8086(2) 0.0798(5) 0.2525(4) 0.083(2) Uani 1 1 d . . .
C103 C 0.8296(2) 0.0971(5) 0.2336(4) 0.085(2) Uani 1 1 d . . .
C104 C 0.8553(2) 0.1162(5) 0.2153(3) 0.080(2) Uani 1 1 d . . .
C105 C 0.8605(2) 0.1812(5) 0.2089(3) 0.079(2) Uani 1 1 d . . .
H10B H 0.8459 0.2101 0.2144 0.094 Uiso 1 1 calc R U .
C106 C 0.8855(2) 0.2050(5) 0.1950(3) 0.079(2) Uani 1 1 d . . .
C107 C 0.9067(2) 0.1612(6) 0.1865(4) 0.086(3) Uani 1 1 d . . .
C108 C 0.9022(2) 0.0946(5) 0.1935(4) 0.084(2) Uani 1 1 d . . .
C109 C 0.8764(2) 0.0738(5) 0.2081(4) 0.082(2) Uani 1 1 d . . .
H10C H 0.8734 0.0300 0.2132 0.099 Uiso 1 1 calc R U .
C110 C 0.8898(3) 0.2765(6) 0.1914(5) 0.097(3) Uani 1 1 d . . .
C111 C 0.9134(3) 0.2951(7) 0.2293(7) 0.133(5) Uani 1 1 d . . .
H11D H 0.9302 0.2704 0.2238 0.199 Uiso 1 1 calc R U .
H11E H 0.9175 0.3402 0.2259 0.199 Uiso 1 1 calc R U .
H11F H 0.9079 0.2868 0.2628 0.199 Uiso 1 1 calc R U .
C112 C 0.8990(4) 0.2918(8) 0.1378(7) 0.138(5) Uani 1 1 d . . .
H11G H 0.9160 0.2680 0.1321 0.207 Uiso 1 1 calc R U .
H11H H 0.8839 0.2800 0.1129 0.207 Uiso 1 1 calc R U .
H11I H 0.9028 0.3371 0.1353 0.207 Uiso 1 1 calc R U .
C113 C 0.8638(3) 0.3136(6) 0.1990(6) 0.107(3) Uani 1 1 d . . .
H11J H 0.8488 0.3009 0.1742 0.160 Uiso 1 1 calc R U .
H11K H 0.8580 0.3053 0.2324 0.160 Uiso 1 1 calc R U .
H11L H 0.8677 0.3587 0.1954 0.160 Uiso 1 1 calc R U .
C114 C 0.9249(2) 0.0492(7) 0.1880(4) 0.095(3) Uani 1 1 d . . .
H11M H 0.9212 0.0057 0.1928 0.114 Uiso 1 1 calc R U .
C115 C 0.9712(2) 0.0183(8) 0.1747(5) 0.110(4) Uani 1 1 d . . .
H11N H 0.9645 -0.0233 0.1856 0.132 Uiso 1 1 calc R U .
H11O H 0.9875 0.0308 0.1975 0.132 Uiso 1 1 calc R U .
C116 C 0.9802(2) 0.0125(9) 0.1232(5) 0.114(4) Uani 1 1 d . . .
H11P H 0.9834 0.0552 0.1099 0.136 Uiso 1 1 calc R U .
H11Q H 0.9982 -0.0107 0.1243 0.136 Uiso 1 1 calc R U .
C121 C 0.4853(2) 0.4101(6) 0.3582(4) 0.090(3) Uani 1 1 d . . .
H12D H 0.4878 0.3935 0.3925 0.108 Uiso 1 1 calc R U .
H12E H 0.4691 0.4394 0.3562 0.108 Uiso 1 1 calc R U .
C122 C 0.5118(2) 0.4461(5) 0.3465(4) 0.088(2) Uani 1 1 d . . .
H12F H 0.5111 0.4552 0.3104 0.106 Uiso 1 1 calc R U .
H12G H 0.5128 0.4869 0.3645 0.106 Uiso 1 1 calc R U .
C123 C 0.55283(17) 0.3944(4) 0.3287(3) 0.0692(18) Uani 1 1 d . . .
H12H H 0.5480 0.4062 0.2952 0.083 Uiso 1 1 calc R U .
C124 C 0.57942(17) 0.3597(4) 0.3408(3) 0.0687(18) Uani 1 1 d . . .
C125 C 0.58705(19) 0.3422(4) 0.3897(3) 0.074(2) Uani 1 1 d . . .
C126 C 0.61364(18) 0.3105(4) 0.4012(4) 0.0737(19) Uani 1 1 d . . .
C127 C 0.63080(18) 0.3027(4) 0.3623(3) 0.0699(18) Uani 1 1 d . . .
H12I H 0.6487 0.2836 0.3691 0.084 Uiso 1 1 calc R U .
C128 C 0.62296(18) 0.3216(4) 0.3140(4) 0.0720(19) Uani 1 1 d . . .
C129 C 0.59664(17) 0.3503(4) 0.3030(3) 0.0685(17) Uani 1 1 d . . .
H12J H 0.5909 0.3630 0.2701 0.082 Uiso 1 1 calc R U .
C130 C 0.6222(2) 0.2881(5) 0.4540(4) 0.087(2) Uani 1 1 d . . .
C131 C 0.6268(3) 0.3450(7) 0.4894(4) 0.104(3) Uani 1 1 d . . .
H13D H 0.6323 0.3298 0.5231 0.156 Uiso 1 1 calc R U .
H13E H 0.6417 0.3719 0.4781 0.156 Uiso 1 1 calc R U .
H13F H 0.6094 0.3694 0.4895 0.156 Uiso 1 1 calc R U .
C132 C 0.5999(3) 0.2431(6) 0.4724(5) 0.111(4) Uani 1 1 d . . .
H13G H 0.6058 0.2293 0.5063 0.167 Uiso 1 1 calc R U .
H13H H 0.5819 0.2650 0.4722 0.167 Uiso 1 1 calc R U .
H13I H 0.5980 0.2062 0.4505 0.167 Uiso 1 1 calc R U .
C133 C 0.6505(3) 0.2521(7) 0.4566(5) 0.105(3) Uani 1 1 d . . .
H13J H 0.6554 0.2384 0.4908 0.158 Uiso 1 1 calc R U .
H13K H 0.6487 0.2152 0.4347 0.158 Uiso 1 1 calc R U .
H13L H 0.6652 0.2801 0.4459 0.158 Uiso 1 1 calc R U .
C134 C 0.64188(18) 0.3190(4) 0.2751(3) 0.0733(19) Uani 1 1 d . . .
C135 C 0.65760(18) 0.3215(4) 0.2436(3) 0.0739(19) Uani 1 1 d . . .
C136 C 0.67690(17) 0.3331(4) 0.2068(3) 0.0712(19) Uani 1 1 d . . .
C137 C 0.68160(18) 0.2880(5) 0.1703(4) 0.079(2) Uani 1 1 d . . .
H13M H 0.6725 0.2481 0.1703 0.094 Uiso 1 1 calc R U .
C138 C 0.69973(19) 0.3025(4) 0.1343(3) 0.076(2) Uani 1 1 d . . .
H13N H 0.7018 0.2737 0.1079 0.091 Uiso 1 1 calc R U .
C139 C 0.71480(17) 0.3578(4) 0.1362(3) 0.0708(19) Uani 1 1 d . . .
H13O H 0.7274 0.3656 0.1114 0.085 Uiso 1 1 calc R U .
C140 C 0.71222(18) 0.4026(4) 0.1731(3) 0.0714(18) Uani 1 1 d . . .
C141 C 0.69131(16) 0.3914(4) 0.2074(3) 0.0677(17) Uani 1 1 d . . .
C142 C 0.6842(2) 0.4410(5) 0.2392(4) 0.081(2) Uani 1 1 d . . .
H14A H 0.6712 0.4330 0.2632 0.097 Uiso 1 1 calc R U .
C143 C 0.6953(2) 0.4992(5) 0.2363(4) 0.090(3) Uani 1 1 d . . .
H14B H 0.6885 0.5328 0.2552 0.107 Uiso 1 1 calc R U .
C144 C 0.7176(2) 0.5103(4) 0.2044(4) 0.082(2) Uani 1 1 d . . .
C145 C 0.72823(18) 0.4613(4) 0.1777(3) 0.075(2) Uani 1 1 d . . .
C146 C 0.7537(2) 0.4722(5) 0.1526(4) 0.082(2) Uani 1 1 d . . .
C147 C 0.7601(2) 0.5359(5) 0.1411(5) 0.092(3) Uani 1 1 d . . .
C148 C 0.7460(3) 0.5868(5) 0.1659(6) 0.108(4) Uani 1 1 d . . .
H14C H 0.7498 0.6295 0.1581 0.130 Uiso 1 1 calc R U .
C149 C 0.7278(3) 0.5737(5) 0.1992(5) 0.101(3) Uani 1 1 d . . .
H14D H 0.7216 0.6064 0.2198 0.121 Uiso 1 1 calc R U .
C150 C 0.7800(3) 0.5490(6) 0.1075(5) 0.106(4) Uani 1 1 d . . .
H15A H 0.7845 0.5917 0.1011 0.127 Uiso 1 1 calc R U .
C151 C 0.7929(3) 0.5034(7) 0.0839(5) 0.106(3) Uani 1 1 d . . .
H15B H 0.8039 0.5132 0.0572 0.127 Uiso 1 1 calc R U .
C152 C 0.77274(19) 0.4232(5) 0.1375(3) 0.080(2) Uani 1 1 d . . .
C153 C 0.7897(2) 0.4388(5) 0.0997(4) 0.088(3) Uani 1 1 d . . .
C154 C 0.8049(2) 0.3905(7) 0.0772(4) 0.098(3) Uani 1 1 d . . .
H15C H 0.8164 0.4015 0.0514 0.117 Uiso 1 1 calc R U .
C155 C 0.8036(2) 0.3277(6) 0.0915(4) 0.087(3) Uani 1 1 d . . .
H15D H 0.8121 0.2955 0.0735 0.105 Uiso 1 1 calc R U .
C156 C 0.78884(17) 0.3128(5) 0.1346(3) 0.080(2) Uani 1 1 d . . .
C157 C 0.77523(17) 0.3603(4) 0.1590(3) 0.0721(19) Uani 1 1 d . . .
C158 C 0.76542(17) 0.3461(5) 0.2064(3) 0.0730(19) Uani 1 1 d . . .
H15E H 0.7582 0.3788 0.2257 0.088 Uiso 1 1 calc R U .
C159 C 0.76642(19) 0.2851(5) 0.2240(3) 0.079(2) Uani 1 1 d . . .
H15F H 0.7593 0.2758 0.2551 0.095 Uiso 1 1 calc R U .
C160 C 0.77763(19) 0.2377(5) 0.1971(3) 0.079(2) Uani 1 1 d . . .
H16A H 0.7773 0.1956 0.2091 0.094 Uiso 1 1 calc R U .
C161 C 0.78931(18) 0.2496(5) 0.1532(4) 0.078(2) Uani 1 1 d . . .
C162 C 0.8021(2) 0.2005(6) 0.1265(4) 0.087(2) Uani 1 1 d . . .
C163 C 0.8134(2) 0.1614(6) 0.1034(4) 0.089(3) Uani 1 1 d . . .
C164 C 0.8286(2) 0.1156(6) 0.0763(4) 0.091(3) Uani 1 1 d . . .
C165 C 0.8149(2) 0.0725(6) 0.0452(4) 0.096(3) Uani 1 1 d . . .
H16B H 0.7950 0.0723 0.0437 0.115 Uiso 1 1 calc R U .
C166 C 0.8276(2) 0.0292(6) 0.0156(4) 0.098(3) Uani 1 1 d . . .
C167 C 0.8579(2) 0.0338(7) 0.0179(4) 0.102(3) Uani 1 1 d . . .
C168 C 0.8726(2) 0.0768(6) 0.0495(4) 0.093(3) Uani 1 1 d . . .
C169 C 0.8579(2) 0.1191(6) 0.0790(4) 0.094(3) Uani 1 1 d . . .
H16C H 0.8677 0.1491 0.1000 0.113 Uiso 1 1 calc R U .
C170 C 0.8120(3) -0.0144(8) -0.0205(6) 0.126(5) Uani 1 1 d . . .
C171 C 0.7806(3) -0.0108(8) -0.0164(7) 0.124(5) Uani 1 1 d . . .
H17B H 0.7710 -0.0397 -0.0404 0.187 Uiso 1 1 calc R U .
H17C H 0.7765 -0.0227 0.0173 0.187 Uiso 1 1 calc R U .
H17D H 0.7741 0.0324 -0.0233 0.187 Uiso 1 1 calc R U .
C172 C 0.8168(3) 0.0071(10) -0.0737(6) 0.137(6) Uani 1 1 d . . .
H17E H 0.8067 -0.0211 -0.0977 0.205 Uiso 1 1 calc R U .
H17F H 0.8098 0.0503 -0.0788 0.205 Uiso 1 1 calc R U .
H17G H 0.8369 0.0059 -0.0785 0.205 Uiso 1 1 calc R U .
C173 C 0.8217(4) -0.0836(9) -0.0113(8) 0.145(6) Uani 1 1 d . . .
H17H H 0.8113 -0.1115 -0.0352 0.218 Uiso 1 1 calc R U .
H17I H 0.8418 -0.0870 -0.0153 0.218 Uiso 1 1 calc R U .
H17J H 0.8180 -0.0962 0.0225 0.218 Uiso 1 1 calc R U .
C174 C 0.9030(2) 0.0864(7) 0.0514(4) 0.103(3) Uani 1 1 d . . .
H17K H 0.9120 0.1174 0.0726 0.124 Uiso 1 1 calc R U .
C175 C 0.9478(3) 0.0574(11) 0.0257(5) 0.139(6) Uani 1 1 d . . .
H17L H 0.9534 0.0721 -0.0069 0.167 Uiso 1 1 calc R U .
H17M H 0.9537 0.0898 0.0508 0.167 Uiso 1 1 calc R U .
C176 C 0.9622(3) -0.0014(12) 0.0387(6) 0.148(7) Uani 1 1 d . . .
H17N H 0.9823 0.0034 0.0336 0.177 Uiso 1 1 calc R U .
H17O H 0.9545 -0.0351 0.0162 0.177 Uiso 1 1 calc R U .
C181 C 0.2304(2) 0.8216(5) 0.6049(5) 0.095(3) Uani 1 1 d . . .
H18B H 0.2365 0.8309 0.6401 0.114 Uiso 1 1 calc R U .
H18C H 0.2096 0.8241 0.6011 0.114 Uiso 1 1 calc R U .
C182 C 0.2423(2) 0.8710(5) 0.5724(5) 0.095(3) Uani 1 1 d . . .
H18D H 0.2401 0.8573 0.5372 0.114 Uiso 1 1 calc R U .
H18E H 0.2320 0.9113 0.5752 0.114 Uiso 1 1 calc R U .
C183 C 0.2905(2) 0.8707(5) 0.5577(4) 0.087(2) Uani 1 1 d . . .
H18F H 0.2846 0.8564 0.5252 0.104 Uiso 1 1 calc R U .
C184 C 0.3202(2) 0.8809(4) 0.5706(4) 0.080(2) Uani 1 1 d . . .
C185 C 0.3301(2) 0.8990(4) 0.6190(4) 0.082(2) Uani 1 1 d . . .
C186 C 0.3594(2) 0.9090(4) 0.6311(4) 0.080(2) Uani 1 1 d . . .
C187 C 0.3768(2) 0.9014(4) 0.5928(4) 0.083(2) Uani 1 1 d . . .
H18G H 0.3963 0.9092 0.5997 0.099 Uiso 1 1 calc R U .
C188 C 0.3672(2) 0.8826(4) 0.5436(4) 0.082(2) Uani 1 1 d . . .
C189 C 0.3392(2) 0.8715(4) 0.5342(4) 0.085(2) Uani 1 1 d . . .
H18H H 0.3324 0.8570 0.5022 0.102 Uiso 1 1 calc R U .
C190 C 0.3709(2) 0.9258(5) 0.6839(4) 0.090(3) Uani 1 1 d . . .
C191 C 0.3651(5) 0.8726(7) 0.7178(7) 0.138(5) Uani 1 1 d . . .
H19B H 0.3448 0.8652 0.7164 0.206 Uiso 1 1 calc R U .
H19C H 0.3745 0.8344 0.7073 0.206 Uiso 1 1 calc R U .
H19D H 0.3720 0.8834 0.7519 0.206 Uiso 1 1 calc R U .
C192 C 0.4015(3) 0.9354(9) 0.6871(6) 0.131(5) Uani 1 1 d . . .
H19E H 0.4060 0.9702 0.6652 0.196 Uiso 1 1 calc R U .
H19F H 0.4082 0.9457 0.7214 0.196 Uiso 1 1 calc R U .
H19G H 0.4107 0.8968 0.6769 0.196 Uiso 1 1 calc R U .
C193 C 0.3586(3) 0.9867(6) 0.7016(6) 0.116(4) Uani 1 1 d . . .
H19H H 0.3381 0.9830 0.7002 0.173 Uiso 1 1 calc R U .
H19I H 0.3660 0.9952 0.7358 0.173 Uiso 1 1 calc R U .
H19J H 0.3637 1.0215 0.6801 0.173 Uiso 1 1 calc R U .
C194 C 0.3878(3) 0.8726(5) 0.5072(4) 0.092(3) Uani 1 1 d . . .
C195 C 0.4030(2) 0.8641(5) 0.4763(4) 0.085(2) Uani 1 1 d . . .
C196 C 0.4213(2) 0.8488(5) 0.4384(4) 0.087(2) Uani 1 1 d . . .
C197 C 0.4359(2) 0.7919(5) 0.4409(4) 0.089(2) Uani 1 1 d . . .
H19K H 0.4354 0.7652 0.4691 0.107 Uiso 1 1 calc R U .
C198 C 0.4514(2) 0.7748(5) 0.4012(5) 0.094(3) Uani 1 1 d . . .
H19L H 0.4608 0.7353 0.4021 0.113 Uiso 1 1 calc R U .
C199 C 0.4533(2) 0.8135(5) 0.3616(4) 0.085(2) Uani 1 1 d . . .
H19M H 0.4639 0.7999 0.3352 0.102 Uiso 1 1 calc R U .
C200 C 0.4404(2) 0.8724(5) 0.3579(4) 0.087(3) Uani 1 1 d . . .
C201 C 0.4234(2) 0.8888(5) 0.3955(4) 0.087(2) Uani 1 1 d . . .
C202 C 0.4062(3) 0.9433(6) 0.3899(6) 0.104(3) Uani 1 1 d . . .
H20A H 0.3954 0.9565 0.4160 0.125 Uiso 1 1 calc R U .
C203 C 0.4054(3) 0.9767(6) 0.3461(6) 0.113(4) Uani 1 1 d . . .
H20B H 0.3928 1.0113 0.3421 0.135 Uiso 1 1 calc R U .
C204 C 0.4215(3) 0.9632(6) 0.3085(6) 0.109(4) Uani 1 1 d . . .
C205 C 0.4421(2) 0.9145(5) 0.3149(4) 0.095(3) Uani 1 1 d . . .
C206 C 0.4623(3) 0.9073(6) 0.2769(4) 0.099(3) Uani 1 1 d . . .
C207 C 0.4538(3) 0.9314(7) 0.2297(5) 0.117(5) Uani 1 1 d . . .
C208 C 0.4314(4) 0.9754(10) 0.2235(7) 0.139(6) Uani 1 1 d . . .
H20C H 0.4262 0.9924 0.1915 0.167 Uiso 1 1 calc R U .
C209 C 0.4176(4) 0.9930(8) 0.2618(7) 0.130(5) Uani 1 1 d . . .
H20D H 0.4047 1.0269 0.2576 0.156 Uiso 1 1 calc R U .
C210 C 0.4675(5) 0.9095(11) 0.1886(5) 0.142(7) Uani 1 1 d . . .
H21A H 0.4615 0.9248 0.1565 0.170 Uiso 1 1 calc R U .
C211 C 0.4892(4) 0.8663(9) 0.1936(6) 0.126(5) Uani 1 1 d . . .
H21B H 0.4959 0.8463 0.1653 0.151 Uiso 1 1 calc R U .
C212 C 0.4887(2) 0.8766(6) 0.2838(4) 0.093(3) Uani 1 1 d . . .
C213 C 0.5008(4) 0.8533(8) 0.2407(5) 0.121(5) Uani 1 1 d . . .
C214 C 0.5252(4) 0.8171(8) 0.2467(6) 0.122(5) Uani 1 1 d . . .
H21C H 0.5321 0.7995 0.2177 0.146 Uiso 1 1 calc R U .
C215 C 0.5397(3) 0.8052(7) 0.2904(6) 0.112(4) Uani 1 1 d . . .
H21D H 0.5556 0.7782 0.2924 0.135 Uiso 1 1 calc R U .
C216 C 0.5305(3) 0.8344(5) 0.3338(5) 0.094(3) Uani 1 1 d . . .
C217 C 0.5064(2) 0.8722(5) 0.3309(4) 0.090(3) Uani 1 1 d . . .
C218 C 0.5010(2) 0.9091(5) 0.3723(4) 0.088(2) Uani 1 1 d . . .
H21E H 0.4858 0.9380 0.3699 0.106 Uiso 1 1 calc R U .
C219 C 0.5174(2) 0.9041(5) 0.4157(5) 0.093(3) Uani 1 1 d . . .
H21F H 0.5130 0.9290 0.4433 0.111 Uiso 1 1 calc R U .
C220 C 0.5408(2) 0.8627(6) 0.4212(4) 0.095(3) Uani 1 1 d . . .
H22B H 0.5516 0.8589 0.4521 0.114 Uiso 1 1 calc R U .
C221 C 0.5475(2) 0.8280(5) 0.3801(5) 0.092(3) Uani 1 1 d . . .
C222 C 0.5716(3) 0.7886(5) 0.3831(5) 0.100(3) Uani 1 1 d . . .
C223 C 0.5923(3) 0.7552(5) 0.3819(5) 0.101(3) Uani 1 1 d . . .
C224 C 0.6159(2) 0.7145(4) 0.3777(4) 0.088(3) Uani 1 1 d . . .
C225 C 0.6122(2) 0.6489(5) 0.3774(4) 0.087(2) Uani 1 1 d . . .
H22C H 0.5941 0.6329 0.3829 0.104 Uiso 1 1 calc R U .
C226 C 0.6330(2) 0.6066(4) 0.3698(4) 0.082(2) Uani 1 1 d . . .
C227 C 0.6600(2) 0.6307(5) 0.3619(4) 0.082(2) Uani 1 1 d . . .
C228 C 0.6641(2) 0.6977(4) 0.3624(4) 0.083(2) Uani 1 1 d . . .
C229 C 0.6422(2) 0.7380(5) 0.3707(4) 0.088(2) Uani 1 1 d . . .
H22D H 0.6452 0.7823 0.3716 0.105 Uiso 1 1 calc R U .
C230 C 0.6274(2) 0.5352(4) 0.3687(4) 0.086(2) Uani 1 1 d . . .
C231 C 0.6453(4) 0.5027(7) 0.4095(10) 0.175(10) Uani 1 1 d . . .
H23B H 0.6415 0.5209 0.4417 0.262 Uiso 1 1 calc R U .
H23C H 0.6409 0.4575 0.4094 0.262 Uiso 1 1 calc R U .
H23D H 0.6651 0.5085 0.4040 0.262 Uiso 1 1 calc R U .
C232 C 0.5966(3) 0.5208(5) 0.3792(7) 0.123(5) Uani 1 1 d . . .
H23E H 0.5932 0.5360 0.4125 0.184 Uiso 1 1 calc R U .
H23F H 0.5838 0.5422 0.3544 0.184 Uiso 1 1 calc R U .
H23G H 0.5933 0.4752 0.3774 0.184 Uiso 1 1 calc R U .
C233 C 0.6314(4) 0.5110(7) 0.3176(6) 0.128(5) Uani 1 1 d . . .
H23H H 0.6191 0.5343 0.2932 0.192 Uiso 1 1 calc R U .
H23I H 0.6509 0.5170 0.3104 0.192 Uiso 1 1 calc R U .
H23J H 0.6267 0.4660 0.3158 0.192 Uiso 1 1 calc R U .
C234 C 0.6908(3) 0.7247(5) 0.3503(4) 0.093(3) Uani 1 1 d . . .
H23K H 0.6923 0.7693 0.3482 0.112 Uiso 1 1 calc R U .
C235 C 0.7376(3) 0.7217(7) 0.3267(5) 0.110(4) Uani 1 1 d . . .
H23L H 0.7338 0.7671 0.3208 0.132 Uiso 1 1 calc R U .
H23M H 0.7424 0.7028 0.2949 0.132 Uiso 1 1 calc R U .
C236 C 0.7622(2) 0.7151(6) 0.3640(5) 0.100(3) Uani 1 1 d . . .
H23N H 0.7631 0.6710 0.3762 0.120 Uiso 1 1 calc R U .
H23O H 0.7796 0.7235 0.3476 0.120 Uiso 1 1 calc R U .
C241 C 0.2233(2) 0.7337(5) 0.5498(5) 0.092(3) Uani 1 1 d . . .
H24A H 0.2201 0.7682 0.5253 0.111 Uiso 1 1 calc R U .
H24B H 0.2047 0.7191 0.5590 0.111 Uiso 1 1 calc R U .
C242 C 0.2382(3) 0.6787(7) 0.5256(6) 0.107(3) Uani 1 1 d . . .
H24C H 0.2456 0.6484 0.5513 0.129 Uiso 1 1 calc R U .
H24D H 0.2249 0.6561 0.5019 0.129 Uiso 1 1 calc R U .
C243 C 0.2865(3) 0.6878(6) 0.5130(5) 0.095(3) Uani 1 1 d . . .
H24E H 0.2895 0.6607 0.5410 0.114 Uiso 1 1 calc R U .
C244 C 0.3103(2) 0.7075(5) 0.4883(4) 0.084(2) Uani 1 1 d . . .
C245 C 0.3075(2) 0.7458(5) 0.4460(4) 0.087(2) Uani 1 1 d . . .
C246 C 0.3310(2) 0.7617(5) 0.4191(4) 0.086(2) Uani 1 1 d . . .
C247 C 0.3563(2) 0.7389(5) 0.4379(4) 0.086(2) Uani 1 1 d . . .
H24F H 0.3725 0.7503 0.4217 0.104 Uiso 1 1 calc R U .
C248 C 0.3600(2) 0.7000(5) 0.4794(4) 0.084(2) Uani 1 1 d . . .
C249 C 0.3371(2) 0.6844(5) 0.5043(4) 0.087(2) Uani 1 1 d . . .
H24G H 0.3393 0.6578 0.5327 0.105 Uiso 1 1 calc R U .
C250 C 0.3274(3) 0.8040(6) 0.3731(4) 0.098(3) Uani 1 1 d . . .
C251 C 0.3080(3) 0.7734(9) 0.3342(5) 0.121(4) Uani 1 1 d . . .
H25A H 0.3152 0.7317 0.3262 0.181 Uiso 1 1 calc R U .
H25B H 0.2894 0.7688 0.3465 0.181 Uiso 1 1 calc R U .
H25C H 0.3065 0.7997 0.3042 0.181 Uiso 1 1 calc R U .
C252 C 0.3556(3) 0.8132(8) 0.3495(5) 0.114(4) Uani 1 1 d . . .
H25D H 0.3692 0.8332 0.3737 0.170 Uiso 1 1 calc R U .
H25E H 0.3628 0.7721 0.3399 0.170 Uiso 1 1 calc R U .
H25F H 0.3527 0.8402 0.3201 0.170 Uiso 1 1 calc R U .
C253 C 0.3167(4) 0.8690(7) 0.3863(6) 0.124(4) Uani 1 1 d . . .
H25G H 0.3297 0.8882 0.4118 0.186 Uiso 1 1 calc R U .
H25H H 0.3153 0.8957 0.3566 0.186 Uiso 1 1 calc R U .
H25I H 0.2982 0.8649 0.3990 0.186 Uiso 1 1 calc R U .
C254 C 0.3880(3) 0.6744(5) 0.4940(4) 0.092(3) Uani 1 1 d . . .
C255 C 0.4103(2) 0.6512(6) 0.5058(4) 0.092(3) Uani 1 1 d . . .
C256 C 0.4368(2) 0.6223(5) 0.5189(4) 0.087(2) Uani 1 1 d . . .
C257 C 0.4572(2) 0.6525(5) 0.5505(4) 0.090(3) Uani 1 1 d . . .
H25J H 0.4542 0.6944 0.5615 0.108 Uiso 1 1 calc R U .
C258 C 0.4814(2) 0.6212(5) 0.5652(4) 0.091(3) Uani 1 1 d . . .
H25K H 0.4949 0.6407 0.5881 0.109 Uiso 1 1 calc R U .
C259 C 0.4864(2) 0.5634(5) 0.5478(4) 0.084(2) Uani 1 1 d . . .
H25L H 0.5037 0.5436 0.5584 0.100 Uiso 1 1 calc R U .
C260 C 0.4679(3) 0.5311(5) 0.5154(4) 0.088(3) Uani 1 1 d . . .
C261 C 0.4419(2) 0.5595(5) 0.5029(4) 0.083(2) Uani 1 1 d . . .
C262 C 0.4198(3) 0.5255(6) 0.4741(4) 0.100(3) Uani 1 1 d . . .
H26A H 0.4028 0.5464 0.4632 0.120 Uiso 1 1 calc R U .
C263 C 0.4234(3) 0.4654(6) 0.4631(5) 0.108(4) Uani 1 1 d . . .
H26B H 0.4084 0.4429 0.4461 0.130 Uiso 1 1 calc R U .
C264 C 0.4493(3) 0.4333(5) 0.4762(5) 0.101(3) Uani 1 1 d . . .
C265 C 0.4729(3) 0.4666(5) 0.4960(4) 0.089(3) Uani 1 1 d . . .
C266 C 0.5000 0.4363(7) 0.5000 0.094(4) Uani 1 2 d S T P
C267 C 0.5000 0.3686(7) 0.5000 0.099(5) Uani 1 2 d S T P
C268 C 0.4755(4) 0.3355(6) 0.4865(5) 0.115(5) Uani 1 1 d . . .
H26C H 0.4756 0.2907 0.4880 0.138 Uiso 1 1 calc R U .
C269 C 0.4514(4) 0.3658(7) 0.4712(6) 0.120(5) Uani 1 1 d . . .
H26D H 0.4358 0.3424 0.4570 0.143 Uiso 1 1 calc R U .
C301 C 0.7415(4) 0.7268(9) -0.0162(6) 0.196(13) Uani 1 1 d D . .
H30D H 0.7434 0.7001 -0.0458 0.235 Uiso 1 1 calc R U .
H30E H 0.7244 0.7527 -0.0229 0.235 Uiso 1 1 calc R U .
C302 C 0.7152(5) -0.1338(9) 0.2256(8) 0.170(9) Uani 1 1 d D . .
H30B H 0.7081 -0.1196 0.2572 0.204 Uiso 1 1 calc R U .
H30C H 0.7106 -0.1015 0.1998 0.204 Uiso 1 1 calc R U .
C303 C 0.7070(3) 0.3749(12) 0.3557(6) 0.225(17) Uani 1 1 d D . .
H30F H 0.6958 0.4137 0.3500 0.270 Uiso 1 1 calc R U .
H30G H 0.6967 0.3395 0.3387 0.270 Uiso 1 1 calc R U .
N1 N 0.47946(16) 0.3578(4) 0.3235(3) 0.087(2) Uani 1 1 d . . .
N2 N 0.95938(18) -0.0204(7) 0.0900(4) 0.108(3) Uani 1 1 d . . .
N3 N 0.49754(16) 0.3520(5) 0.2169(4) 0.093(2) Uani 1 1 d . . .
N4 N 0.91471(19) -0.1129(6) 0.1229(4) 0.112(3) Uani 1 1 d . . .
N5 N 0.50155(19) 0.2258(4) 0.3430(4) 0.096(2) Uani 1 1 d . . .
N6 N 0.94876(18) 0.0650(6) 0.1774(4) 0.100(3) Uani 1 1 d . . .
N7 N 0.53643(16) 0.4089(4) 0.3611(3) 0.0809(18) Uani 1 1 d . . .
N8 N 0.9175(2) 0.0510(7) 0.0231(4) 0.119(4) Uani 1 1 d . . .
N9 N 0.23893(18) 0.7580(4) 0.5934(4) 0.088(2) Uani 1 1 d . . .
N11 N 0.27217(19) 0.8801(4) 0.5882(4) 0.092(2) Uani 1 1 d . . .
N12 N 0.71205(19) 0.6912(5) 0.3423(4) 0.095(2) Uani 1 1 d . . .
N13 N 0.2612(2) 0.7044(5) 0.4996(4) 0.098(2) Uani 1 1 d . . .
Cl1 Cl 0.7701(2) 0.7776(8) -0.0104(3) 0.269(6) Uani 1 1 d D . .
Cl2 Cl 0.7362(2) 0.6771(3) 0.0335(4) 0.242(5) Uani 1 1 d D . .
Cl3 Cl 0.7516(5) -0.1478(11) 0.2330(8) 0.416(15) Uani 1 1 d D . .
Cl4 Cl 0.7009(5) -0.2065(11) 0.2077(9) 0.408(13) Uani 1 1 d D . .
Cl5 Cl 0.7393(2) 0.3842(8) 0.3316(3) 0.278(7) Uani 1 1 d D . .
Cl6 Cl 0.71181(17) 0.3594(4) 0.4189(3) 0.195(2) Uani 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N1 C1 C2 111.1(10) . .
N1 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
N3 C2 C1 110.0(11) . .
N3 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
N3 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
N3 C3 C4 122.2(10) . .
N3 C3 H3A 118.9 . .
C4 C3 H3A 118.9 . .
C9 C4 C5 120.6(8) . .
C9 C4 C3 118.5(10) . .
C5 C4 C3 120.8(9) . .
O1 C5 C6 121.1(9) . .
O1 C5 C4 119.1(8) . .
C6 C5 C4 119.8(9) . .
C7 C6 C5 117.3(9) . .
C7 C6 C10 122.3(8) . .
C5 C6 C10 120.3(9) . .
C6 C7 C8 123.5(8) . .
C6 C7 H7A 118.2 . .
C8 C7 H7A 118.2 . .
C9 C8 C14 120.6(10) . .
C9 C8 C7 118.1(9) . .
C14 C8 C7 121.1(8) . .
C8 C9 C4 120.6(10) . .
C8 C9 H9A 119.7 . .
C4 C9 H9A 119.7 . .
C12 C10 C6 110.7(10) . .
C12 C10 C11 110.7(13) . .
C6 C10 C11 108.4(10) . .
C12 C10 C13 112.3(14) . .
C6 C10 C13 109.9(11) . .
C11 C10 C13 104.6(11) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C8 175.2(11) . .
C14 C15 C16 177.3(12) . .
C17 C16 C21 119.1(10) . .
C17 C16 C15 121.3(10) . .
C21 C16 C15 119.7(10) . .
C16 C17 C18 121.0(10) . .
C16 C17 H17A 119.5 . .
C18 C17 H17A 119.5 . .
C19 C18 C17 120.0(10) . .
C19 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
C18 C19 C20 122.2(10) . .
C18 C19 H19A 118.9 . .
C20 C19 H19A 118.9 . .
C21 C20 C19 115.7(9) . .
C21 C20 C25 120.4(9) . .
C19 C20 C25 123.8(10) . .
C20 C21 C16 121.6(9) . .
C20 C21 C22 116.9(10) . .
C16 C21 C22 121.5(11) . .
C23 C22 C21 123.7(13) . .
C23 C22 H22A 118.2 . .
C21 C22 H22A 118.2 . .
C22 C23 C24 120.9(12) . .
C22 C23 H23A 119.6 . .
C24 C23 H23A 119.6 . .
C29 C24 C25 122.3(16) . .
C29 C24 C23 120.6(13) . .
C25 C24 C23 117.1(12) . .
C24 C25 C20 119.5(11) . .
C24 C25 C26 117.8(11) . .
C20 C25 C26 122.6(9) . .
C27 C26 C32 118.4(11) . .
C27 C26 C25 115.3(10) . .
C32 C26 C25 126.3(9) . .
C26 C27 C28 121.5(15) . .
C26 C27 C30 120.9(13) . .
C28 C27 C30 117.5(13) . .
C29 C28 C27 119.4(13) . .
C29 C28 H28A 120.3 . .
C27 C28 H28A 120.3 . .
C28 C29 C24 119.9(14) . .
C28 C29 H29A 120.1 . .
C24 C29 H29A 120.1 . .
C31 C30 C27 117.0(12) . .
C31 C30 H30A 121.5 . .
C27 C30 H30A 121.5 . .
C30 C31 C33 124.1(14) . .
C30 C31 H31A 118.0 . .
C33 C31 H31A 118.0 . .
C26 C32 C33 119.6(10) . .
C26 C32 C37 125.0(10) . .
C33 C32 C37 115.3(9) . .
C34 C33 C32 122.2(11) . .
C34 C33 C31 121.0(12) . .
C32 C33 C31 116.8(12) . .
C33 C34 C35 123.2(12) . .
C33 C34 H34A 118.4 . .
C35 C34 H34A 118.4 . .
C34 C35 C36 118.3(11) . .
C34 C35 H35A 120.8 . .
C36 C35 H35A 120.8 . .
C37 C36 C41 119.3(10) . .
C37 C36 C35 119.5(10) . .
C41 C36 C35 121.1(9) . .
C36 C37 C38 118.0(10) . .
C36 C37 C32 119.6(10) . .
C38 C37 C32 122.3(9) . .
C39 C38 C37 120.6(10) . .
C39 C38 H38A 119.7 . .
C37 C38 H38A 119.7 . .
C38 C39 C40 119.3(11) . .
C38 C39 H39A 120.3 . .
C40 C39 H39A 120.3 . .
C41 C40 C39 121.6(11) . .
C41 C40 H40A 119.2 . .
C39 C40 H40A 119.2 . .
C40 C41 C36 120.5(9) . .
C40 C41 C42 121.7(10) . .
C36 C41 C42 117.8(10) . .
C43 C42 C41 177.5(13) . .
C42 C43 C44 175.4(13) . .
C49 C44 C45 117.6(9) . .
C49 C44 C43 121.0(12) . .
C45 C44 C43 121.3(10) . .
C46 C45 C44 122.7(11) . .
C46 C45 H45A 118.6 . .
C44 C45 H45A 118.6 . .
C45 C46 C47 117.4(12) . .
C45 C46 C50 121.2(11) . .
C47 C46 C50 121.0(9) . .
O2 C47 C48 118.9(11) . .
O2 C47 C46 119.8(12) . .
C48 C47 C46 121.2(10) . .
C47 C48 C49 119.2(11) . .
C47 C48 C54 123.6(10) . .
C49 C48 C54 117.2(12) . .
C44 C49 C48 121.7(12) . .
C44 C49 H49A 119.1 . .
C48 C49 H49A 119.1 . .
C52 C50 C53 112.9(13) . .
C52 C50 C51 110.3(12) . .
C53 C50 C51 106.5(13) . .
C52 C50 C46 108.9(11) . .
C53 C50 C46 107.9(13) . .
C51 C50 C46 110.4(10) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C50 C53 H53A 109.5 . .
C50 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C50 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N4 C54 C48 122.1(13) . .
N4 C54 H54A 118.9 . .
C48 C54 H54A 118.9 . .
N4 C55 C56 112.3(12) . .
N4 C55 H55A 109.1 . .
C56 C55 H55A 109.1 . .
N4 C55 H55B 109.1 . .
C56 C55 H55B 109.1 . .
H55A C55 H55B 107.9 . .
N2 C56 C55 113.3(12) . .
N2 C56 H56A 108.9 . .
C55 C56 H56A 108.9 . .
N2 C56 H56B 108.9 . .
C55 C56 H56B 108.9 . .
H56A C56 H56B 107.7 . .
N1 C61 C62 112.7(9) . .
N1 C61 H61A 109.0 . .
C62 C61 H61A 109.0 . .
N1 C61 H61B 109.0 . .
C62 C61 H61B 109.0 . .
H61A C61 H61B 107.8 . .
N5 C62 C61 111.4(11) . .
N5 C62 H62A 109.3 . .
C61 C62 H62A 109.3 . .
N5 C62 H62B 109.3 . .
C61 C62 H62B 109.3 . .
H62A C62 H62B 108.0 . .
N5 C63 C64 125.0(11) . .
N5 C63 H63A 117.5 . .
C64 C63 H63A 117.5 . .
C69 C64 C65 120.8(10) . .
C69 C64 C63 119.6(10) . .
C65 C64 C63 119.6(9) . .
O3 C65 C64 121.3(10) . .
O3 C65 C66 117.8(10) . .
C64 C65 C66 120.8(9) . .
C67 C66 C65 116.2(9) . .
C67 C66 C70 120.2(10) . .
C65 C66 C70 123.6(9) . .
C68 C67 C66 121.6(9) . .
C68 C67 H67A 119.2 . .
C66 C67 H67A 119.2 . .
C69 C68 C67 119.5(8) . .
C69 C68 C74 120.3(8) . .
C67 C68 C74 120.2(8) . .
C64 C69 C68 121.1(9) . .
C64 C69 H69A 119.5 . .
C68 C69 H69A 119.5 . .
C66 C70 C72 112.9(10) . .
C66 C70 C73 111.1(11) . .
C72 C70 C73 106.8(15) . .
C66 C70 C71 106.8(15) . .
C72 C70 C71 104.7(13) . .
C73 C70 C71 114.5(19) . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C70 C72 H72A 109.5 . .
C70 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C70 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C70 C73 H73A 109.5 . .
C70 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C70 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C75 C74 C68 176.6(11) . .
C74 C75 C76 174.6(11) . .
C77 C76 C81 120.4(8) . .
C77 C76 C75 120.0(8) . .
C81 C76 C75 119.5(8) . .
C78 C77 C76 118.3(9) . .
C78 C77 H77A 120.8 . .
C76 C77 H77A 120.8 . .
C79 C78 C77 122.7(9) . .
C79 C78 H78A 118.6 . .
C77 C78 H78A 118.6 . .
C78 C79 C80 120.8(8) . .
C78 C79 H79A 119.6 . .
C80 C79 H79A 119.6 . .
C79 C80 C81 117.6(8) . .
C79 C80 C85 123.6(8) . .
C81 C80 C85 118.8(8) . .
C80 C81 C76 119.6(8) . .
C80 C81 C82 119.0(8) . .
C76 C81 C82 121.3(8) . .
C83 C82 C81 121.2(9) . .
C83 C82 H82A 119.4 . .
C81 C82 H82A 119.4 . .
C82 C83 C84 121.4(9) . .
C82 C83 H83A 119.3 . .
C84 C83 H83A 119.3 . .
C85 C84 C83 119.7(9) . .
C85 C84 C89 119.0(9) . .
C83 C84 C89 121.2(9) . .
C84 C85 C86 118.8(8) . .
C84 C85 C80 117.4(8) . .
C86 C85 C80 123.7(8) . .
C87 C86 C85 117.8(8) . .
C87 C86 C92 117.0(8) . .
C85 C86 C92 125.2(8) . .
C90 C87 C86 119.0(10) . .
C90 C87 C88 122.6(10) . .
C86 C87 C88 118.4(9) . .
C89 C88 C87 122.1(9) . .
C89 C88 H88A 119.0 . .
C87 C88 H88A 119.0 . .
C88 C89 C84 120.6(9) . .
C88 C89 H89A 119.7 . .
C84 C89 H89A 119.7 . .
C91 C90 C87 122.6(10) . .
C91 C90 H90A 118.7 . .
C87 C90 H90A 118.7 . .
C90 C91 C93 118.8(9) . .
C90 C91 H91A 120.6 . .
C93 C91 H91A 120.6 . .
C93 C92 C97 118.7(9) . .
C93 C92 C86 117.1(9) . .
C97 C92 C86 124.2(8) . .
C92 C93 C91 121.7(10) . .
C92 C93 C94 119.5(10) . .
C91 C93 C94 118.8(9) . .
C95 C94 C93 121.6(9) . .
C95 C94 H94A 119.2 . .
C93 C94 H94A 119.2 . .
C94 C95 C96 120.3(10) . .
C94 C95 H95A 119.9 . .
C96 C95 H95A 119.9 . .
C101 C96 C97 120.6(8) . .
C101 C96 C95 120.7(9) . .
C97 C96 C95 118.6(9) . .
C98 C97 C96 117.6(9) . .
C98 C97 C92 123.0(9) . .
C96 C97 C92 119.2(8) . .
C99 C98 C97 121.4(9) . .
C99 C98 H98A 119.3 . .
C97 C98 H98A 119.3 . .
C98 C99 C100 121.7(9) . .
C98 C99 H99A 119.2 . .
C100 C99 H99A 119.2 . .
C101 C100 C99 118.9(10) . .
C101 C100 H10A 120.5 . .
C99 C100 H10A 120.5 . .
C100 C101 C96 119.3(9) . .
C100 C101 C102 121.2(10) . .
C96 C101 C102 119.4(9) . .
C103 C102 C101 172.7(11) . .
C102 C103 C104 175.5(11) . .
C109 C104 C105 118.7(9) . .
C109 C104 C103 121.8(9) . .
C105 C104 C103 119.2(9) . .
C106 C105 C104 123.8(10) . .
C106 C105 H10B 118.1 . .
C104 C105 H10B 118.1 . .
C105 C106 C107 117.2(9) . .
C105 C106 C110 120.2(10) . .
C107 C106 C110 122.5(9) . .
O4 C107 C106 121.2(10) . .
O4 C107 C108 118.4(10) . .
C106 C107 C108 120.4(8) . .
C109 C108 C107 119.4(10) . .
C109 C108 C114 119.9(10) . .
C107 C108 C114 120.6(9) . .
C104 C109 C108 120.5(9) . .
C104 C109 H10C 119.7 . .
C108 C109 H10C 119.7 . .
C113 C110 C111 110.6(12) . .
C113 C110 C106 113.1(9) . .
C111 C110 C106 108.1(10) . .
C113 C110 C112 108.3(12) . .
C111 C110 C112 108.5(13) . .
C106 C110 C112 108.1(11) . .
C110 C111 H11D 109.5 . .
C110 C111 H11E 109.5 . .
H11D C111 H11E 109.5 . .
C110 C111 H11F 109.5 . .
H11D C111 H11F 109.5 . .
H11E C111 H11F 109.5 . .
C110 C112 H11G 109.5 . .
C110 C112 H11H 109.5 . .
H11G C112 H11H 109.5 . .
C110 C112 H11I 109.5 . .
H11G C112 H11I 109.5 . .
H11H C112 H11I 109.5 . .
C110 C113 H11J 109.5 . .
C110 C113 H11K 109.5 . .
H11J C113 H11K 109.5 . .
C110 C113 H11L 109.5 . .
H11J C113 H11L 109.5 . .
H11K C113 H11L 109.5 . .
N6 C114 C108 123.1(12) . .
N6 C114 H11M 118.4 . .
C108 C114 H11M 118.4 . .
N6 C115 C116 111.7(11) . .
N6 C115 H11N 109.3 . .
C116 C115 H11N 109.3 . .
N6 C115 H11O 109.3 . .
C116 C115 H11O 109.3 . .
H11N C115 H11O 107.9 . .
N2 C116 C115 112.1(11) . .
N2 C116 H11P 109.2 . .
C115 C116 H11P 109.2 . .
N2 C116 H11Q 109.2 . .
C115 C116 H11Q 109.2 . .
H11P C116 H11Q 107.9 . .
N1 C121 C122 111.3(8) . .
N1 C121 H12D 109.4 . .
C122 C121 H12D 109.4 . .
N1 C121 H12E 109.4 . .
C122 C121 H12E 109.4 . .
H12D C121 H12E 108.0 . .
N7 C122 C121 109.9(9) . .
N7 C122 H12F 109.7 . .
C121 C122 H12F 109.7 . .
N7 C122 H12G 109.7 . .
C121 C122 H12G 109.7 . .
H12F C122 H12G 108.2 . .
N7 C123 C124 122.5(8) . .
N7 C123 H12H 118.7 . .
C124 C123 H12H 118.7 . .
C129 C124 C125 122.6(8) . .
C129 C124 C123 117.4(8) . .
C125 C124 C123 119.8(8) . .
O5 C125 C124 122.2(8) . .
O5 C125 C126 118.8(8) . .
C124 C125 C126 119.1(8) . .
C127 C126 C125 116.9(8) . .
C127 C126 C130 122.6(8) . .
C125 C126 C130 120.5(8) . .
C128 C127 C126 122.9(8) . .
C128 C127 H12I 118.5 . .
C126 C127 H12I 118.5 . .
C127 C128 C129 119.5(8) . .
C127 C128 C134 122.4(8) . .
C129 C128 C134 117.7(8) . .
C124 C129 C128 118.9(8) . .
C124 C129 H12J 120.5 . .
C128 C129 H12J 120.5 . .
C126 C130 C132 110.8(9) . .
C126 C130 C131 110.5(9) . .
C132 C130 C131 110.6(10) . .
C126 C130 C133 111.2(8) . .
C132 C130 C133 107.6(10) . .
C131 C130 C133 105.9(10) . .
C130 C131 H13D 109.5 . .
C130 C131 H13E 109.5 . .
H13D C131 H13E 109.5 . .
C130 C131 H13F 109.5 . .
H13D C131 H13F 109.5 . .
H13E C131 H13F 109.5 . .
C130 C132 H13G 109.5 . .
C130 C132 H13H 109.5 . .
H13G C132 H13H 109.5 . .
C130 C132 H13I 109.5 . .
H13G C132 H13I 109.5 . .
H13H C132 H13I 109.5 . .
C130 C133 H13J 109.5 . .
C130 C133 H13K 109.5 . .
H13J C133 H13K 109.5 . .
C130 C133 H13L 109.5 . .
H13J C133 H13L 109.5 . .
H13K C133 H13L 109.5 . .
C135 C134 C128 175.1(9) . .
C134 C135 C136 172.6(10) . .
C137 C136 C141 119.9(7) . .
C137 C136 C135 121.3(8) . .
C141 C136 C135 118.9(8) . .
C138 C137 C136 119.0(8) . .
C138 C137 H13M 120.5 . .
C136 C137 H13M 120.5 . .
C139 C138 C137 121.2(8) . .
C139 C138 H13N 119.4 . .
C137 C138 H13N 119.4 . .
C138 C139 C140 122.1(7) . .
C138 C139 H13O 118.9 . .
C140 C139 H13O 118.9 . .
C139 C140 C141 117.1(7) . .
C139 C140 C145 124.5(8) . .
C141 C140 C145 118.3(8) . .
C136 C141 C142 120.9(8) . .
C136 C141 C140 120.1(8) . .
C142 C141 C140 118.9(8) . .
C143 C142 C141 121.9(9) . .
C143 C142 H14A 119.1 . .
C141 C142 H14A 119.1 . .
C142 C143 C144 119.8(9) . .
C142 C143 H14B 120.1 . .
C144 C143 H14B 120.1 . .
C145 C144 C149 120.5(10) . .
C145 C144 C143 120.6(9) . .
C149 C144 C143 118.8(10) . .
C144 C145 C146 118.6(9) . .
C144 C145 C140 118.1(8) . .
C146 C145 C140 123.2(8) . .
C147 C146 C145 116.9(10) . .
C147 C146 C152 117.6(9) . .
C145 C146 C152 125.4(9) . .
C150 C147 C146 119.9(11) . .
C150 C147 C148 121.0(10) . .
C146 C147 C148 119.0(11) . .
C149 C148 C147 120.4(10) . .
C149 C148 H14C 119.8 . .
C147 C148 H14C 119.8 . .
C148 C149 C144 120.4(12) . .
C148 C149 H14D 119.8 . .
C144 C149 H14D 119.8 . .
C151 C150 C147 122.2(11) . .
C151 C150 H15A 118.9 . .
C147 C150 H15A 118.9 . .
C150 C151 C153 118.8(11) . .
C150 C151 H15B 120.6 . .
C153 C151 H15B 120.6 . .
C153 C152 C157 118.4(9) . .
C153 C152 C146 116.7(9) . .
C157 C152 C146 124.9(8) . .
C152 C153 C154 119.4(10) . .
C152 C153 C151 121.4(11) . .
C154 C153 C151 119.2(10) . .
C155 C154 C153 122.3(9) . .
C155 C154 H15C 118.8 . .
C153 C154 H15C 118.8 . .
C154 C155 C156 118.1(10) . .
C154 C155 H15D 121.0 . .
C156 C155 H15D 121.0 . .
C157 C156 C161 120.5(8) . .
C157 C156 C155 120.0(10) . .
C161 C156 C155 119.5(9) . .
C156 C157 C158 118.0(8) . .
C156 C157 C152 120.0(8) . .
C158 C157 C152 121.9(8) . .
C159 C158 C157 120.2(9) . .
C159 C158 H15E 119.9 . .
C157 C158 H15E 119.9 . .
C160 C159 C158 120.4(9) . .
C160 C159 H15F 119.8 . .
C158 C159 H15F 119.8 . .
C161 C160 C159 121.7(9) . .
C161 C160 H16A 119.1 . .
C159 C160 H16A 119.1 . .
C160 C161 C156 118.6(9) . .
C160 C161 C162 121.4(9) . .
C156 C161 C162 120.0(9) . .
C163 C162 C161 177.2(12) . .
C162 C163 C164 176.9(11) . .
C165 C164 C169 119.7(10) . .
C165 C164 C163 121.5(9) . .
C169 C164 C163 118.6(10) . .
C164 C165 C166 125.6(10) . .
C164 C165 H16B 117.2 . .
C166 C165 H16B 117.2 . .
C165 C166 C167 114.4(10) . .
C165 C166 C170 124.4(10) . .
C167 C166 C170 120.8(10) . .
O6 C167 C168 119.2(10) . .
O6 C167 C166 119.3(11) . .
C168 C167 C166 121.6(9) . .
C167 C168 C169 120.2(9) . .
C167 C168 C174 124.2(10) . .
C169 C168 C174 115.4(11) . .
C164 C169 C168 118.5(10) . .
C164 C169 H16C 120.8 . .
C168 C169 H16C 120.8 . .
C166 C170 C171 111.3(11) . .
C166 C170 C172 108.8(15) . .
C171 C170 C172 106.0(13) . .
C166 C170 C173 110.6(12) . .
C171 C170 C173 108.6(16) . .
C172 C170 C173 111.5(13) . .
C170 C171 H17B 109.5 . .
C170 C171 H17C 109.5 . .
H17B C171 H17C 109.5 . .
C170 C171 H17D 109.5 . .
H17B C171 H17D 109.5 . .
H17C C171 H17D 109.5 . .
C170 C172 H17E 109.5 . .
C170 C172 H17F 109.5 . .
H17E C172 H17F 109.5 . .
C170 C172 H17G 109.5 . .
H17E C172 H17G 109.5 . .
H17F C172 H17G 109.5 . .
C170 C173 H17H 109.5 . .
C170 C173 H17I 109.5 . .
H17H C173 H17I 109.5 . .
C170 C173 H17J 109.5 . .
H17H C173 H17J 109.5 . .
H17I C173 H17J 109.5 . .
N8 C174 C168 118.0(12) . .
N8 C174 H17K 121.0 . .
C168 C174 H17K 121.0 . .
C176 C175 N8 112.5(18) . .
C176 C175 H17L 109.1 . .
N8 C175 H17L 109.1 . .
C176 C175 H17M 109.1 . .
N8 C175 H17M 109.1 . .
H17L C175 H17M 107.8 . .
C175 C176 N2 112.9(12) . .
C175 C176 H17N 109.0 . .
N2 C176 H17N 109.0 . .
C175 C176 H17O 109.0 . .
N2 C176 H17O 109.0 . .
H17N C176 H17O 107.8 . .
N9 C181 C182 113.2(9) . .
N9 C181 H18B 108.9 . .
C182 C181 H18B 108.9 . .
N9 C181 H18C 108.9 . .
C182 C181 H18C 108.9 . .
H18B C181 H18C 107.8 . .
N11 C182 C181 109.0(10) . .
N11 C182 H18D 109.9 . .
C181 C182 H18D 109.9 . .
N11 C182 H18E 109.9 . .
C181 C182 H18E 109.9 . .
H18D C182 H18E 108.3 . .
N11 C183 C184 122.5(10) . .
N11 C183 H18F 118.8 . .
C184 C183 H18F 118.8 . .
C189 C184 C185 120.1(9) . .
C189 C184 C183 119.2(9) . .
C185 C184 C183 120.7(9) . .
O7 C185 C184 120.3(9) . .
O7 C185 C186 119.6(9) . .
C184 C185 C186 120.0(9) . .
C187 C186 C185 116.8(9) . .
C187 C186 C190 121.9(9) . .
C185 C186 C190 121.3(9) . .
C186 C187 C188 123.8(9) . .
C186 C187 H18G 118.1 . .
C188 C187 H18G 118.1 . .
C189 C188 C187 117.5(10) . .
C189 C188 C194 123.7(10) . .
C187 C188 C194 118.7(9) . .
C188 C189 C184 121.8(10) . .
C188 C189 H18H 119.1 . .
C184 C189 H18H 119.1 . .
C192 C190 C191 107.7(14) . .
C192 C190 C193 105.9(11) . .
C191 C190 C193 110.8(12) . .
C192 C190 C186 111.6(10) . .
C191 C190 C186 108.9(10) . .
C193 C190 C186 111.8(9) . .
C190 C191 H19B 109.5 . .
C190 C191 H19C 109.5 . .
H19B C191 H19C 109.5 . .
C190 C191 H19D 109.5 . .
H19B C191 H19D 109.5 . .
H19C C191 H19D 109.5 . .
C190 C192 H19E 109.5 . .
C190 C192 H19F 109.5 . .
H19E C192 H19F 109.5 . .
C190 C192 H19G 109.5 . .
H19E C192 H19G 109.5 . .
H19F C192 H19G 109.5 . .
C190 C193 H19H 109.5 . .
C190 C193 H19I 109.5 . .
H19H C193 H19I 109.5 . .
C190 C193 H19J 109.5 . .
H19H C193 H19J 109.5 . .
H19I C193 H19J 109.5 . .
C195 C194 C188 176.2(12) . .
C194 C195 C196 175.8(12) . .
C197 C196 C195 119.6(10) . .
C197 C196 C201 118.6(10) . .
C195 C196 C201 121.7(10) . .
C196 C197 C198 118.9(10) . .
C196 C197 H19K 120.6 . .
C198 C197 H19K 120.6 . .
C199 C198 C197 121.3(10) . .
C199 C198 H19L 119.3 . .
C197 C198 H19L 119.3 . .
C198 C199 C200 122.6(10) . .
C198 C199 H19M 118.7 . .
C200 C199 H19M 118.7 . .
C201 C200 C199 117.0(10) . .
C201 C200 C205 119.9(10) . .
C199 C200 C205 123.0(11) . .
C200 C201 C202 119.4(11) . .
C200 C201 C196 121.4(10) . .
C202 C201 C196 118.9(11) . .
C203 C202 C201 119.1(13) . .
C203 C202 H20A 120.4 . .
C201 C202 H20A 120.4 . .
C204 C203 C202 123.9(13) . .
C204 C203 H20B 118.1 . .
C202 C203 H20B 118.1 . .
C203 C204 C209 122.3(14) . .
C203 C204 C205 119.5(13) . .
C209 C204 C205 118.1(15) . .
C204 C205 C206 118.4(11) . .
C204 C205 C200 116.7(12) . .
C206 C205 C200 124.7(11) . .
C207 C206 C212 118.4(13) . .
C207 C206 C205 116.0(13) . .
C212 C206 C205 125.6(10) . .
C206 C207 C210 118.5(18) . .
C206 C207 C208 120.5(16) . .
C210 C207 C208 121.0(17) . .
C209 C208 C207 120.7(16) . .
C209 C208 H20C 119.7 . .
C207 C208 H20C 119.7 . .
C208 C209 C204 122.4(18) . .
C208 C209 H20D 118.8 . .
C204 C209 H20D 118.8 . .
C211 C210 C207 122.3(16) . .
C211 C210 H21A 118.9 . .
C207 C210 H21A 118.9 . .
C213 C211 C210 117.8(17) . .
C213 C211 H21B 121.1 . .
C210 C211 H21B 121.1 . .
C206 C212 C213 117.8(12) . .
C206 C212 C217 126.0(11) . .
C213 C212 C217 115.9(12) . .
C211 C213 C214 119.4(16) . .
C211 C213 C212 121.6(19) . .
C214 C213 C212 119.1(14) . .
C215 C214 C213 124.9(14) . .
C215 C214 H21C 117.6 . .
C213 C214 H21C 117.6 . .
C214 C215 C216 118.1(15) . .
C214 C215 H21D 121.0 . .
C216 C215 H21D 121.0 . .
C217 C216 C215 120.6(13) . .
C217 C216 C221 120.4(10) . .
C215 C216 C221 118.8(12) . .
C216 C217 C218 118.5(10) . .
C216 C217 C212 119.9(10) . .
C218 C217 C212 121.4(11) . .
C219 C218 C217 120.9(11) . .
C219 C218 H21E 119.5 . .
C217 C218 H21E 119.5 . .
C218 C219 C220 122.0(11) . .
C218 C219 H21F 119.0 . .
C220 C219 H21F 119.0 . .
C221 C220 C219 118.4(11) . .
C221 C220 H22B 120.8 . .
C219 C220 H22B 120.8 . .
C220 C221 C222 120.3(12) . .
C220 C221 C216 119.4(10) . .
C222 C221 C216 120.3(11) . .
C223 C222 C221 175.1(15) . .
C222 C223 C224 176.7(15) . .
C229 C224 C225 118.3(10) . .
C229 C224 C223 121.7(9) . .
C225 C224 C223 119.8(10) . .
C226 C225 C224 123.9(10) . .
C226 C225 H22C 118.0 . .
C224 C225 H22C 118.0 . .
C225 C226 C227 117.9(8) . .
C225 C226 C230 121.3(9) . .
C227 C226 C230 120.8(9) . .
O8 C227 C226 121.9(8) . .
O8 C227 C228 119.6(9) . .
C226 C227 C228 118.6(9) . .
C229 C228 C227 120.6(9) . .
C229 C228 C234 118.8(9) . .
C227 C228 C234 120.4(9) . .
C224 C229 C228 120.6(9) . .
C224 C229 H22D 119.7 . .
C228 C229 H22D 119.7 . .
C233 C230 C231 114.2(15) . .
C233 C230 C226 108.6(10) . .
C231 C230 C226 110.3(9) . .
C233 C230 C232 107.1(11) . .
C231 C230 C232 105.6(13) . .
C226 C230 C232 111.0(9) . .
C230 C231 H23B 109.5 . .
C230 C231 H23C 109.5 . .
H23B C231 H23C 109.5 . .
C230 C231 H23D 109.5 . .
H23B C231 H23D 109.5 . .
H23C C231 H23D 109.5 . .
C230 C232 H23E 109.5 . .
C230 C232 H23F 109.5 . .
H23E C232 H23F 109.5 . .
C230 C232 H23G 109.5 . .
H23E C232 H23G 109.5 . .
H23F C232 H23G 109.5 . .
C230 C233 H23H 109.5 . .
C230 C233 H23I 109.5 . .
H23H C233 H23I 109.5 . .
C230 C233 H23J 109.5 . .
H23H C233 H23J 109.5 . .
H23I C233 H23J 109.5 . .
N12 C234 C228 123.0(10) . .
N12 C234 H23K 118.5 . .
C228 C234 H23K 118.5 . .
N12 C235 C236 113.0(11) . .
N12 C235 H23L 109.0 . .
C236 C235 H23L 109.0 . .
N12 C235 H23M 109.0 . .
C236 C235 H23M 109.0 . .
H23L C235 H23M 107.8 . .
N9 C236 C235 113.2(10) 2_656 .
N9 C236 H23N 108.9 2_656 .
C235 C236 H23N 108.9 . .
N9 C236 H23O 108.9 2_656 .
C235 C236 H23O 108.9 . .
H23N C236 H23O 107.7 . .
N9 C241 C242 112.9(9) . .
N9 C241 H24A 109.0 . .
C242 C241 H24A 109.0 . .
N9 C241 H24B 109.0 . .
C242 C241 H24B 109.0 . .
H24A C241 H24B 107.8 . .
N13 C242 C241 108.4(10) . .
N13 C242 H24C 110.0 . .
C241 C242 H24C 110.0 . .
N13 C242 H24D 110.0 . .
C241 C242 H24D 110.0 . .
H24C C242 H24D 108.4 . .
N13 C243 C244 123.8(12) . .
N13 C243 H24E 118.1 . .
C244 C243 H24E 118.1 . .
C245 C244 C249 118.6(9) . .
C245 C244 C243 121.5(10) . .
C249 C244 C243 119.7(10) . .
O9 C245 C244 119.0(10) . .
O9 C245 C246 119.3(10) . .
C244 C245 C246 121.7(10) . .
C247 C246 C245 116.1(10) . .
C247 C246 C250 123.2(10) . .
C245 C246 C250 120.6(10) . .
C246 C247 C248 124.1(10) . .
C246 C247 H24F 118.0 . .
C248 C247 H24F 118.0 . .
C249 C248 C247 119.0(10) . .
C249 C248 C254 121.7(10) . .
C247 C248 C254 119.2(9) . .
C248 C249 C244 120.6(9) . .
C248 C249 H24G 119.7 . .
C244 C249 H24G 119.7 . .
C251 C250 C253 110.8(12) . .
C251 C250 C246 110.0(11) . .
C253 C250 C246 110.9(11) . .
C251 C250 C252 106.2(11) . .
C253 C250 C252 107.6(12) . .
C246 C250 C252 111.3(10) . .
C250 C251 H25A 109.5 . .
C250 C251 H25B 109.5 . .
H25A C251 H25B 109.5 . .
C250 C251 H25C 109.5 . .
H25A C251 H25C 109.5 . .
H25B C251 H25C 109.5 . .
C250 C252 H25D 109.5 . .
C250 C252 H25E 109.5 . .
H25D C252 H25E 109.5 . .
C250 C252 H25F 109.5 . .
H25D C252 H25F 109.5 . .
H25E C252 H25F 109.5 . .
C250 C253 H25G 109.5 . .
C250 C253 H25H 109.5 . .
H25G C253 H25H 109.5 . .
C250 C253 H25I 109.5 . .
H25G C253 H25I 109.5 . .
H25H C253 H25I 109.5 . .
C255 C254 C248 177.3(11) . .
C254 C255 C256 178.6(14) . .
C257 C256 C255 121.2(10) . .
C257 C256 C261 118.9(10) . .
C255 C256 C261 119.8(10) . .
C258 C257 C256 119.3(10) . .
C258 C257 H25J 120.4 . .
C256 C257 H25J 120.4 . .
C259 C258 C257 120.8(11) . .
C259 C258 H25K 119.6 . .
C257 C258 H25K 119.6 . .
C258 C259 C260 123.5(10) . .
C258 C259 H25L 118.2 . .
C260 C259 H25L 118.2 . .
C259 C260 C261 117.0(9) . .
C259 C260 C265 124.4(10) . .
C261 C260 C265 118.4(10) . .
C260 C261 C256 120.1(10) . .
C260 C261 C262 120.7(10) . .
C256 C261 C262 119.2(10) . .
C263 C262 C261 119.6(13) . .
C263 C262 H26A 120.2 . .
C261 C262 H26A 120.2 . .
C262 C263 C264 122.0(12) . .
C262 C263 H26B 119.0 . .
C264 C263 H26B 119.0 . .
C265 C264 C263 120.5(10) . .
C265 C264 C269 118.5(15) . .
C263 C264 C269 120.9(13) . .
C264 C265 C266 119.7(10) . .
C264 C265 C260 116.7(11) . .
C266 C265 C260 123.4(11) . .
C267 C266 C265 116.4(7) . 2_656
C267 C266 C265 116.4(7) . .
C265 C266 C265 127.2(13) 2_656 .
C268 C267 C268 119.3(17) . 2_656
C268 C267 C266 120.3(9) . .
C268 C267 C266 120.3(9) 2_656 .
C269 C268 C267 121.3(11) . .
C269 C268 H26C 119.3 . .
C267 C268 H26C 119.3 . .
C268 C269 C264 120.3(14) . .
C268 C269 H26D 119.8 . .
C264 C269 H26D 119.8 . .
Cl1 C301 Cl2 118.0(11) . .
Cl1 C301 H30D 107.8 . .
Cl2 C301 H30D 107.8 . .
Cl1 C301 H30E 107.8 . .
Cl2 C301 H30E 107.8 . .
H30D C301 H30E 107.1 . .
Cl4 C302 Cl3 104.2(13) . .
Cl4 C302 H30B 110.9 . .
Cl3 C302 H30B 110.9 . .
Cl4 C302 H30C 110.9 . .
Cl3 C302 H30C 110.9 . .
H30B C302 H30C 108.9 . .
Cl6 C303 Cl5 109.9(9) . .
Cl6 C303 H30F 109.7 . .
Cl5 C303 H30F 109.7 . .
Cl6 C303 H30G 109.7 . .
Cl5 C303 H30G 109.7 . .
H30F C303 H30G 108.2 . .
C61 N1 C1 112.2(9) . .
C61 N1 C121 112.4(9) . .
C1 N1 C121 110.8(9) . .
C176 N2 C116 109.9(13) . .
C176 N2 C56 110.4(13) . .
C116 N2 C56 112.3(11) . .
C3 N3 C2 119.3(11) . .
C54 N4 C55 120.0(13) . .
C63 N5 C62 121.7(11) . .
C114 N6 C115 121.3(12) . .
C123 N7 C122 118.8(9) . .
C174 N8 C175 119.3(13) . .
C241 N9 C181 111.7(9) . .
C241 N9 C236 111.7(9) . 2_656
C181 N9 C236 112.2(9) . 2_656
C183 N11 C182 119.8(10) . .
C234 N12 C235 119.7(10) . .
C243 N13 C242 119.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C5 1.334(12) .
O2 C47 1.356(14) .
O3 C65 1.344(13) .
O4 C107 1.354(12) .
O5 C125 1.327(11) .
O6 C167 1.348(13) .
O7 C185 1.333(13) .
O8 C227 1.304(12) .
O9 C245 1.367(13) .
C1 N1 1.458(16) .
C1 C2 1.527(19) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N3 1.475(14) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N3 1.270(14) .
C3 C4 1.470(13) .
C3 H3A 0.9500 .
C4 C9 1.394(15) .
C4 C5 1.423(15) .
C5 C6 1.414(13) .
C6 C7 1.386(15) .
C6 C10 1.535(16) .
C7 C8 1.422(16) .
C7 H7A 0.9500 .
C8 C9 1.378(14) .
C8 C14 1.418(15) .
C9 H9A 0.9500 .
C10 C12 1.50(2) .
C10 C11 1.543(19) .
C10 C13 1.545(19) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.216(16) .
C15 C16 1.422(17) .
C16 C17 1.354(16) .
C16 C21 1.409(15) .
C17 C18 1.407(17) .
C17 H17A 0.9500 .
C18 C19 1.336(15) .
C18 H18A 0.9500 .
C19 C20 1.436(15) .
C19 H19A 0.9500 .
C20 C21 1.408(16) .
C20 C25 1.445(15) .
C21 C22 1.431(16) .
C22 C23 1.306(19) .
C22 H22A 0.9500 .
C23 C24 1.48(2) .
C23 H23A 0.9500 .
C24 C29 1.38(2) .
C24 C25 1.395(18) .
C25 C26 1.507(18) .
C26 C27 1.388(17) .
C26 C32 1.401(16) .
C27 C28 1.45(2) .
C27 C30 1.46(2) .
C28 C29 1.38(3) .
C28 H28A 0.9500 .
C29 H29A 0.9500 .
C30 C31 1.31(2) .
C30 H30A 0.9500 .
C31 C33 1.451(18) .
C31 H31A 0.9500 .
C32 C33 1.413(17) .
C32 C37 1.472(15) .
C33 C34 1.353(19) .
C34 C35 1.360(18) .
C34 H34A 0.9500 .
C35 C36 1.449(17) .
C35 H35A 0.9500 .
C36 C37 1.409(14) .
C36 C41 1.433(15) .
C37 C38 1.428(16) .
C38 C39 1.394(16) .
C38 H38A 0.9500 .
C39 C40 1.397(17) .
C39 H39A 0.9500 .
C40 C41 1.346(17) .
C40 H40A 0.9500 .
C41 C42 1.436(16) .
C42 C43 1.201(16) .
C43 C44 1.438(14) .
C44 C49 1.386(16) .
C44 C45 1.418(19) .
C45 C46 1.365(15) .
C45 H45A 0.9500 .
C46 C47 1.437(18) .
C46 C50 1.58(2) .
C47 C48 1.37(2) .
C48 C49 1.395(15) .
C48 C54 1.439(17) .
C49 H49A 0.9500 .
C50 C52 1.51(2) .
C50 C53 1.55(2) .
C50 C51 1.566(19) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 N4 1.283(15) .
C54 H54A 0.9500 .
C55 N4 1.476(18) .
C55 C56 1.50(2) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 N2 1.47(2) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C61 N1 1.448(16) .
C61 C62 1.506(19) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 N5 1.428(15) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 N5 1.245(14) .
C63 C64 1.469(15) .
C63 H63A 0.9500 .
C64 C69 1.369(14) .
C64 C65 1.386(16) .
C65 C66 1.436(17) .
C66 C67 1.424(14) .
C66 C70 1.503(17) .
C67 C68 1.396(14) .
C67 H67A 0.9500 .
C68 C69 1.382(14) .
C68 C74 1.442(13) .
C69 H69A 0.9500 .
C70 C72 1.54(2) .
C70 C73 1.57(3) .
C70 C71 1.59(3) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C75 1.176(13) .
C75 C76 1.448(13) .
C76 C77 1.394(14) .
C76 C81 1.429(13) .
C77 C78 1.372(14) .
C77 H77A 0.9500 .
C78 C79 1.369(14) .
C78 H78A 0.9500 .
C79 C80 1.411(13) .
C79 H79A 0.9500 .
C80 C81 1.412(13) .
C80 C85 1.454(13) .
C81 C82 1.440(14) .
C82 C83 1.320(14) .
C82 H82A 0.9500 .
C83 C84 1.429(14) .
C83 H83A 0.9500 .
C84 C85 1.413(13) .
C84 C89 1.440(15) .
C85 C86 1.447(12) .
C86 C87 1.422(14) .
C86 C92 1.467(14) .
C87 C90 1.410(15) .
C87 C88 1.436(16) .
C88 C89 1.324(16) .
C88 H88A 0.9500 .
C89 H89A 0.9500 .
C90 C91 1.338(17) .
C90 H90A 0.9500 .
C91 C93 1.423(16) .
C91 H91A 0.9500 .
C92 C93 1.387(14) .
C92 C97 1.444(14) .
C93 C94 1.452(16) .
C94 C95 1.330(17) .
C94 H94A 0.9500 .
C95 C96 1.452(14) .
C95 H95A 0.9500 .
C96 C101 1.407(15) .
C96 C97 1.434(13) .
C97 C98 1.388(13) .
C98 C99 1.364(15) .
C98 H98A 0.9500 .
C99 C100 1.406(14) .
C99 H99A 0.9500 .
C100 C101 1.398(15) .
C100 H10A 0.9500 .
C101 C102 1.415(14) .
C102 C103 1.222(14) .
C103 C104 1.418(14) .
C104 C109 1.379(14) .
C104 C105 1.412(15) .
C105 C106 1.379(13) .
C105 H10B 0.9500 .
C106 C107 1.408(16) .
C106 C110 1.532(15) .
C107 C108 1.442(16) .
C108 C109 1.399(14) .
C108 C114 1.467(17) .
C109 H10C 0.9500 .
C110 C113 1.498(19) .
C110 C111 1.52(2) .
C110 C112 1.58(2) .
C111 H11D 0.9800 .
C111 H11E 0.9800 .
C111 H11F 0.9800 .
C112 H11G 0.9800 .
C112 H11H 0.9800 .
C112 H11I 0.9800 .
C113 H11J 0.9800 .
C113 H11K 0.9800 .
C113 H11L 0.9800 .
C114 N6 1.244(14) .
C114 H11M 0.9500 .
C115 N6 1.465(17) .
C115 C116 1.493(19) .
C115 H11N 0.9900 .
C115 H11O 0.9900 .
C116 N2 1.464(19) .
C116 H11P 0.9900 .
C116 H11Q 0.9900 .
C121 N1 1.465(16) .
C121 C122 1.535(15) .
C121 H12D 0.9900 .
C121 H12E 0.9900 .
C122 N7 1.445(13) .
C122 H12F 0.9900 .
C122 H12G 0.9900 .
C123 N7 1.260(12) .
C123 C124 1.483(12) .
C123 H12H 0.9500 .
C124 C129 1.377(12) .
C124 C125 1.390(13) .
C125 C126 1.450(13) .
C126 C127 1.395(13) .
C126 C130 1.526(14) .
C127 C128 1.386(13) .
C127 H12I 0.9500 .
C128 C129 1.408(12) .
C128 C134 1.443(12) .
C129 H12J 0.9500 .
C130 C132 1.541(18) .
C130 C131 1.543(17) .
C130 C133 1.551(16) .
C131 H13D 0.9800 .
C131 H13E 0.9800 .
C131 H13F 0.9800 .
C132 H13G 0.9800 .
C132 H13H 0.9800 .
C132 H13I 0.9800 .
C133 H13J 0.9800 .
C133 H13K 0.9800 .
C133 H13L 0.9800 .
C134 C135 1.181(13) .
C135 C136 1.432(12) .
C136 C137 1.403(13) .
C136 C141 1.414(13) .
C137 C138 1.388(13) .
C137 H13M 0.9500 .
C138 C139 1.373(13) .
C138 H13N 0.9500 .
C139 C140 1.391(13) .
C139 H13O 0.9500 .
C140 C141 1.435(12) .
C140 C145 1.460(13) .
C141 C142 1.416(13) .
C142 C143 1.348(15) .
C142 H14A 0.9500 .
C143 C144 1.443(15) .
C143 H14B 0.9500 .
C144 C145 1.383(14) .
C144 C149 1.442(15) .
C145 C146 1.458(14) .
C146 C147 1.424(14) .
C146 C152 1.462(16) .
C147 C150 1.396(19) .
C147 C148 1.462(19) .
C148 C149 1.33(2) .
C148 H14C 0.9500 .
C149 H14D 0.9500 .
C150 C151 1.34(2) .
C150 H15A 0.9500 .
C151 C153 1.444(18) .
C151 H15B 0.9500 .
C152 C153 1.395(14) .
C152 C157 1.455(14) .
C153 C154 1.419(18) .
C154 C155 1.389(18) .
C154 H15C 0.9500 .
C155 C156 1.444(14) .
C155 H15D 0.9500 .
C156 C157 1.391(14) .
C156 C161 1.431(15) .
C157 C158 1.431(13) .
C158 C159 1.376(14) .
C158 H15E 0.9500 .
C159 C160 1.376(14) .
C159 H15F 0.9500 .
C160 C161 1.374(14) .
C160 H16A 0.9500 .
C161 C162 1.431(15) .
C162 C163 1.194(15) .
C163 C164 1.445(15) .
C164 C165 1.370(16) .
C164 C169 1.398(15) .
C165 C166 1.388(16) .
C165 H16B 0.9500 .
C166 C167 1.447(16) .
C166 C170 1.500(17) .
C167 C168 1.399(18) .
C168 C169 1.424(16) .
C168 C174 1.463(17) .
C169 H16C 0.9500 .
C170 C171 1.52(2) .
C170 C172 1.54(3) .
C170 C173 1.55(3) .
C171 H17B 0.9800 .
C171 H17C 0.9800 .
C171 H17D 0.9800 .
C172 H17E 0.9800 .
C172 H17F 0.9800 .
C172 H17G 0.9800 .
C173 H17H 0.9800 .
C173 H17I 0.9800 .
C173 H17J 0.9800 .
C174 N8 1.309(16) .
C174 H17K 0.9500 .
C175 C176 1.45(3) .
C175 N8 1.454(18) .
C175 H17L 0.9900 .
C175 H17M 0.9900 .
C176 N2 1.459(19) .
C176 H17N 0.9900 .
C176 H17O 0.9900 .
C181 N9 1.451(13) .
C181 C182 1.508(18) .
C181 H18B 0.9900 .
C181 H18C 0.9900 .
C182 N11 1.472(14) .
C182 H18D 0.9900 .
C182 H18E 0.9900 .
C183 N11 1.266(15) .
C183 C184 1.452(14) .
C183 H18F 0.9500 .
C184 C189 1.407(15) .
C184 C185 1.407(15) .
C185 C186 1.430(15) .
C186 C187 1.390(15) .
C186 C190 1.532(15) .
C187 C188 1.428(15) .
C187 H18G 0.9500 .
C188 C189 1.359(15) .
C188 C194 1.461(16) .
C189 H18H 0.9500 .
C190 C192 1.47(2) .
C190 C191 1.49(2) .
C190 C193 1.512(15) .
C191 H19B 0.9800 .
C191 H19C 0.9800 .
C191 H19D 0.9800 .
C192 H19E 0.9800 .
C192 H19F 0.9800 .
C192 H19G 0.9800 .
C193 H19H 0.9800 .
C193 H19I 0.9800 .
C193 H19J 0.9800 .
C194 C195 1.166(15) .
C195 C196 1.437(16) .
C196 C197 1.392(16) .
C196 C201 1.446(16) .
C197 C198 1.400(16) .
C197 H19K 0.9500 .
C198 C199 1.359(16) .
C198 H19L 0.9500 .
C199 C200 1.393(16) .
C199 H19M 0.9500 .
C200 C201 1.392(16) .
C200 C205 1.473(16) .
C201 C202 1.419(17) .
C202 C203 1.38(2) .
C202 H20A 0.9500 .
C203 C204 1.35(2) .
C203 H20B 0.9500 .
C204 C209 1.41(2) .
C204 C205 1.427(19) .
C205 C206 1.472(19) .
C206 C207 1.400(18) .
C206 C212 1.419(19) .
C207 C210 1.41(3) .
C207 C208 1.42(3) .
C208 C209 1.32(3) .
C208 H20C 0.9500 .
C209 H20D 0.9500 .
C210 C211 1.38(3) .
C210 H21A 0.9500 .
C211 C213 1.37(2) .
C211 H21B 0.9500 .
C212 C213 1.431(19) .
C212 C217 1.475(17) .
C213 C214 1.40(3) .
C214 C215 1.34(2) .
C214 H21C 0.9500 .
C215 C216 1.425(18) .
C215 H21D 0.9500 .
C216 C217 1.399(17) .
C216 C221 1.444(19) .
C217 C218 1.405(16) .
C218 C219 1.359(16) .
C218 H21E 0.9500 .
C219 C220 1.421(16) .
C219 H21F 0.9500 .
C220 C221 1.390(17) .
C220 H22B 0.9500 .
C221 C222 1.420(17) .
C222 C223 1.217(17) .
C223 C224 1.433(17) .
C224 C229 1.378(16) .
C224 C225 1.401(15) .
C225 C226 1.368(15) .
C225 H22C 0.9500 .
C226 C227 1.422(14) .
C226 C230 1.536(12) .
C227 C228 1.433(14) .
C228 C229 1.384(15) .
C228 C234 1.461(16) .
C229 H22D 0.9500 .
C230 C233 1.500(19) .
C230 C231 1.51(2) .
C230 C232 1.552(17) .
C231 H23B 0.9800 .
C231 H23C 0.9800 .
C231 H23D 0.9800 .
C232 H23E 0.9800 .
C232 H23F 0.9800 .
C232 H23G 0.9800 .
C233 H23H 0.9800 .
C233 H23I 0.9800 .
C233 H23J 0.9800 .
C234 N12 1.273(15) .
C234 H23K 0.9500 .
C235 N12 1.476(15) .
C235 C236 1.49(2) .
C235 H23L 0.9900 .
C235 H23M 0.9900 .
C236 N9 1.471(16) 2_656
C236 H23N 0.9900 .
C236 H23O 0.9900 .
C241 N9 1.437(15) .
C241 C242 1.542(17) .
C241 H24A 0.9900 .
C241 H24B 0.9900 .
C242 N13 1.458(17) .
C242 H24C 0.9900 .
C242 H24D 0.9900 .
C243 N13 1.281(16) .
C243 C244 1.429(16) .
C243 H24E 0.9500 .
C244 C245 1.399(16) .
C244 C249 1.406(16) .
C245 C246 1.427(16) .
C246 C247 1.363(15) .
C246 C250 1.531(16) .
C247 C248 1.390(15) .
C247 H24F 0.9500 .
C248 C249 1.372(15) .
C248 C254 1.467(16) .
C249 H24G 0.9500 .
C250 C251 1.494(19) .
C250 C253 1.52(2) .
C250 C252 1.550(19) .
C251 H25A 0.9800 .
C251 H25B 0.9800 .
C251 H25C 0.9800 .
C252 H25D 0.9800 .
C252 H25E 0.9800 .
C252 H25F 0.9800 .
C253 H25G 0.9800 .
C253 H25H 0.9800 .
C253 H25I 0.9800 .
C254 C255 1.195(16) .
C255 C256 1.427(16) .
C256 C257 1.398(17) .
C256 C261 1.427(15) .
C257 C258 1.366(16) .
C257 H25J 0.9500 .
C258 C259 1.342(16) .
C258 H25K 0.9500 .
C259 C260 1.376(16) .
C259 H25L 0.9500 .
C260 C261 1.394(16) .
C260 C265 1.490(15) .
C261 C262 1.454(16) .
C262 C263 1.32(2) .
C262 H26A 0.9500 .
C263 C264 1.43(2) .
C263 H26B 0.9500 .
C264 C265 1.399(18) .
C264 C269 1.442(19) .
C265 C266 1.444(13) .
C266 C267 1.43(2) .
C266 C265 1.444(13) 2_656
C267 C268 1.391(18) .
C267 C268 1.391(18) 2_656
C268 C269 1.35(2) .
C268 H26C 0.9500 .
C269 H26D 0.9500 .
C301 Cl1 1.735(12) .
C301 Cl2 1.741(12) .
C301 H30D 0.9900 .
C301 H30E 0.9900 .
C302 Cl4 1.737(13) .
C302 Cl3 1.763(13) .
C302 H30B 0.9900 .
C302 H30C 0.9900 .
C303 Cl6 1.733(13) .
C303 Cl5 1.734(13) .
C303 H30F 0.9900 .
C303 H30G 0.9900 .
N9 C236 1.471(16) 2_656
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_4
N1 C1 C2 N3 -77.1(13) . .
N3 C3 C4 C9 -175.5(10) . .
N3 C3 C4 C5 4.3(15) . .
C9 C4 C5 O1 -179.8(9) . .
C3 C4 C5 O1 0.4(14) . .
C9 C4 C5 C6 -0.2(14) . .
C3 C4 C5 C6 -180.0(9) . .
O1 C5 C6 C7 -179.7(9) . .
C4 C5 C6 C7 0.7(13) . .
O1 C5 C6 C10 1.6(14) . .
C4 C5 C6 C10 -178.0(9) . .
C5 C6 C7 C8 -0.2(14) . .
C10 C6 C7 C8 178.5(9) . .
C6 C7 C8 C9 -0.9(15) . .
C6 C7 C8 C14 175.0(10) . .
C14 C8 C9 C4 -174.6(10) . .
C7 C8 C9 C4 1.4(15) . .
C5 C4 C9 C8 -0.9(16) . .
C3 C4 C9 C8 178.9(10) . .
C7 C6 C10 C12 -120.6(12) . .
C5 C6 C10 C12 58.1(14) . .
C7 C6 C10 C11 1.0(14) . .
C5 C6 C10 C11 179.7(10) . .
C7 C6 C10 C13 114.8(13) . .
C5 C6 C10 C13 -66.5(14) . .
C21 C16 C17 C18 -2.6(16) . .
C15 C16 C17 C18 176.1(10) . .
C16 C17 C18 C19 2.3(16) . .
C17 C18 C19 C20 2.9(15) . .
C18 C19 C20 C21 -7.3(14) . .
C18 C19 C20 C25 177.0(10) . .
C19 C20 C21 C16 6.9(14) . .
C25 C20 C21 C16 -177.2(10) . .
C19 C20 C21 C22 -171.1(10) . .
C25 C20 C21 C22 4.8(15) . .
C17 C16 C21 C20 -2.2(16) . .
C15 C16 C21 C20 179.0(10) . .
C17 C16 C21 C22 175.7(11) . .
C15 C16 C21 C22 -3.1(17) . .
C20 C21 C22 C23 3(2) . .
C16 C21 C22 C23 -174.7(14) . .
C21 C22 C23 C24 -2(2) . .
C22 C23 C24 C29 169.9(18) . .
C22 C23 C24 C25 -7(2) . .
C29 C24 C25 C20 -162.1(15) . .
C23 C24 C25 C20 15(2) . .
C29 C24 C25 C26 13(2) . .
C23 C24 C25 C26 -170.6(12) . .
C21 C20 C25 C24 -14.0(17) . .
C19 C20 C25 C24 161.5(12) . .
C21 C20 C25 C26 171.5(10) . .
C19 C20 C25 C26 -13.0(16) . .
C24 C25 C26 C27 -22.0(17) . .
C20 C25 C26 C27 152.6(12) . .
C24 C25 C26 C32 157.8(13) . .
C20 C25 C26 C32 -27.6(17) . .
C32 C26 C27 C28 -164.0(13) . .
C25 C26 C27 C28 15.9(19) . .
C32 C26 C27 C30 17.6(19) . .
C25 C26 C27 C30 -162.5(12) . .
C26 C27 C28 C29 0(2) . .
C30 C27 C28 C29 178.5(16) . .
C27 C28 C29 C24 -11(3) . .
C25 C24 C29 C28 4(3) . .
C23 C24 C29 C28 -172.7(17) . .
C26 C27 C30 C31 -4(2) . .
C28 C27 C30 C31 177.9(15) . .
C27 C30 C31 C33 -7(2) . .
C27 C26 C32 C33 -21.5(16) . .
C25 C26 C32 C33 158.7(11) . .
C27 C26 C32 C37 153.4(11) . .
C25 C26 C32 C37 -26.4(17) . .
C26 C32 C33 C34 -169.5(12) . .
C37 C32 C33 C34 15.0(16) . .
C26 C32 C33 C31 11.7(15) . .
C37 C32 C33 C31 -163.7(10) . .
C30 C31 C33 C34 -176.0(14) . .
C30 C31 C33 C32 3(2) . .
C32 C33 C34 C35 -5(2) . .
C31 C33 C34 C35 173.5(13) . .
C33 C34 C35 C36 -4(2) . .
C34 C35 C36 C37 3.2(17) . .
C34 C35 C36 C41 -173.4(12) . .
C41 C36 C37 C38 7.7(14) . .
C35 C36 C37 C38 -169.0(10) . .
C41 C36 C37 C32 -176.2(9) . .
C35 C36 C37 C32 7.1(14) . .
C26 C32 C37 C36 169.2(10) . .
C33 C32 C37 C36 -15.7(13) . .
C26 C32 C37 C38 -14.9(15) . .
C33 C32 C37 C38 160.2(10) . .
C36 C37 C38 C39 -8.6(15) . .
C32 C37 C38 C39 175.4(10) . .
C37 C38 C39 C40 3.8(18) . .
C38 C39 C40 C41 2(2) . .
C39 C40 C41 C36 -3.0(19) . .
C39 C40 C41 C42 178.1(12) . .
C37 C36 C41 C40 -2.1(16) . .
C35 C36 C41 C40 174.5(12) . .
C37 C36 C41 C42 176.9(10) . .
C35 C36 C41 C42 -6.5(16) . .
C49 C44 C45 C46 -0.2(16) . .
C43 C44 C45 C46 177.0(10) . .
C44 C45 C46 C47 2.8(16) . .
C44 C45 C46 C50 175.4(10) . .
C45 C46 C47 O2 178.4(11) . .
C50 C46 C47 O2 5.7(17) . .
C45 C46 C47 C48 -4.7(17) . .
C50 C46 C47 C48 -177.3(11) . .
O2 C47 C48 C49 -179.2(10) . .
C46 C47 C48 C49 3.8(17) . .
O2 C47 C48 C54 0.7(18) . .
C46 C47 C48 C54 -176.3(11) . .
C45 C44 C49 C48 -0.8(16) . .
C43 C44 C49 C48 -178.0(11) . .
C47 C48 C49 C44 -1.0(17) . .
C54 C48 C49 C44 179.1(11) . .
C45 C46 C50 C52 -111.3(12) . .
C47 C46 C50 C52 61.0(15) . .
C45 C46 C50 C53 125.8(13) . .
C47 C46 C50 C53 -61.8(16) . .
C45 C46 C50 C51 9.9(17) . .
C47 C46 C50 C51 -177.8(11) . .
C47 C48 C54 N4 0(2) . .
C49 C48 C54 N4 179.9(13) . .
N4 C55 C56 N2 -71.5(19) . .
N1 C61 C62 N5 -71.6(13) . .
N5 C63 C64 C69 -177.1(11) . .
N5 C63 C64 C65 1.5(17) . .
C69 C64 C65 O3 -178.4(11) . .
C63 C64 C65 O3 3.0(17) . .
C69 C64 C65 C66 0.0(17) . .
C63 C64 C65 C66 -178.6(10) . .
O3 C65 C66 C67 177.7(11) . .
C64 C65 C66 C67 -0.8(16) . .
O3 C65 C66 C70 -0.3(18) . .
C64 C65 C66 C70 -178.8(12) . .
C65 C66 C67 C68 1.9(15) . .
C70 C66 C67 C68 180.0(11) . .
C66 C67 C68 C69 -2.3(14) . .
C66 C67 C68 C74 176.3(9) . .
C65 C64 C69 C68 -0.3(16) . .
C63 C64 C69 C68 178.2(9) . .
C67 C68 C69 C64 1.5(14) . .
C74 C68 C69 C64 -177.1(9) . .
C67 C66 C70 C72 0.8(18) . .
C65 C66 C70 C72 178.7(12) . .
C67 C66 C70 C73 -119.2(16) . .
C65 C66 C70 C73 59(2) . .
C67 C66 C70 C71 115.3(15) . .
C65 C66 C70 C71 -66.8(17) . .
C81 C76 C77 C78 -2.9(14) . .
C75 C76 C77 C78 177.1(9) . .
C76 C77 C78 C79 5.1(16) . .
C77 C78 C79 C80 -0.5(16) . .
C78 C79 C80 C81 -6.0(13) . .
C78 C79 C80 C85 176.2(9) . .
C79 C80 C81 C76 7.9(12) . .
C85 C80 C81 C76 -174.2(8) . .
C79 C80 C81 C82 -167.9(8) . .
C85 C80 C81 C82 10.0(12) . .
C77 C76 C81 C80 -3.5(13) . .
C75 C76 C81 C80 176.4(8) . .
C77 C76 C81 C82 172.1(9) . .
C75 C76 C81 C82 -7.9(12) . .
C80 C81 C82 C83 1.7(13) . .
C76 C81 C82 C83 -174.0(9) . .
C81 C82 C83 C84 -4.9(14) . .
C82 C83 C84 C85 -4.0(14) . .
C82 C83 C84 C89 175.6(9) . .
C83 C84 C85 C86 -169.1(8) . .
C89 C84 C85 C86 11.2(13) . .
C83 C84 C85 C80 15.4(12) . .
C89 C84 C85 C80 -164.2(8) . .
C79 C80 C85 C84 159.5(8) . .
C81 C80 C85 C84 -18.3(12) . .
C79 C80 C85 C86 -15.7(13) . .
C81 C80 C85 C86 166.5(8) . .
C84 C85 C86 C87 -21.2(12) . .
C80 C85 C86 C87 154.0(8) . .
C84 C85 C86 C92 159.7(8) . .
C80 C85 C86 C92 -25.1(13) . .
C85 C86 C87 C90 -163.1(9) . .
C92 C86 C87 C90 16.1(13) . .
C85 C86 C87 C88 16.1(13) . .
C92 C86 C87 C88 -164.7(9) . .
C90 C87 C88 C89 178.3(11) . .
C86 C87 C88 C89 -0.8(15) . .
C87 C88 C89 C84 -9.6(16) . .
C85 C84 C89 C88 4.2(15) . .
C83 C84 C89 C88 -175.4(10) . .
C86 C87 C90 C91 -0.2(17) . .
C88 C87 C90 C91 -179.4(11) . .
C87 C90 C91 C93 -8.8(18) . .
C87 C86 C92 C93 -23.0(12) . .
C85 C86 C92 C93 156.1(9) . .
C87 C86 C92 C97 153.9(8) . .
C85 C86 C92 C97 -27.0(13) . .
C97 C92 C93 C91 -162.2(9) . .
C86 C92 C93 C91 14.8(13) . .
C97 C92 C93 C94 15.4(13) . .
C86 C92 C93 C94 -167.5(8) . .
C90 C91 C93 C92 1.0(16) . .
C90 C91 C93 C94 -176.6(11) . .
C92 C93 C94 C95 -4.7(15) . .
C91 C93 C94 C95 173.0(10) . .
C93 C94 C95 C96 -6.4(16) . .
C94 C95 C96 C101 -171.9(9) . .
C94 C95 C96 C97 6.3(14) . .
C101 C96 C97 C98 7.9(12) . .
C95 C96 C97 C98 -170.2(8) . .
C101 C96 C97 C92 -177.3(8) . .
C95 C96 C97 C92 4.6(12) . .
C93 C92 C97 C98 159.2(9) . .
C86 C92 C97 C98 -17.7(13) . .
C93 C92 C97 C96 -15.3(12) . .
C86 C92 C97 C96 167.9(8) . .
C96 C97 C98 C99 -5.6(13) . .
C92 C97 C98 C99 179.8(9) . .
C97 C98 C99 C100 0.0(15) . .
C98 C99 C100 C101 3.5(16) . .
C99 C100 C101 C96 -1.1(14) . .
C99 C100 C101 C102 176.8(9) . .
C97 C96 C101 C100 -4.6(13) . .
C95 C96 C101 C100 173.5(9) . .
C97 C96 C101 C102 177.4(8) . .
C95 C96 C101 C102 -4.5(13) . .
C109 C104 C105 C106 1.0(14) . .
C103 C104 C105 C106 174.8(9) . .
C104 C105 C106 C107 0.6(14) . .
C104 C105 C106 C110 -177.0(9) . .
C105 C106 C107 O4 -180.0(9) . .
C110 C106 C107 O4 -2.5(15) . .
C105 C106 C107 C108 -1.4(14) . .
C110 C106 C107 C108 176.1(9) . .
O4 C107 C108 C109 179.4(9) . .
C106 C107 C108 C109 0.8(14) . .
O4 C107 C108 C114 2.8(14) . .
C106 C107 C108 C114 -175.8(9) . .
C105 C104 C109 C108 -1.7(14) . .
C103 C104 C109 C108 -175.3(9) . .
C107 C108 C109 C104 0.8(15) . .
C114 C108 C109 C104 177.4(9) . .
C105 C106 C110 C113 -5.9(15) . .
C107 C106 C110 C113 176.7(10) . .
C105 C106 C110 C111 116.9(13) . .
C107 C106 C110 C111 -60.5(15) . .
C105 C106 C110 C112 -125.8(12) . .
C107 C106 C110 C112 56.8(14) . .
C109 C108 C114 N6 -176.6(10) . .
C107 C108 C114 N6 0.0(16) . .
N6 C115 C116 N2 -73.0(17) . .
N1 C121 C122 N7 -73.3(11) . .
N7 C123 C124 C129 -175.5(8) . .
N7 C123 C124 C125 -0.4(12) . .
C129 C124 C125 O5 177.7(8) . .
C123 C124 C125 O5 2.8(12) . .
C129 C124 C125 C126 -2.7(12) . .
C123 C124 C125 C126 -177.6(7) . .
O5 C125 C126 C127 -176.8(8) . .
C124 C125 C126 C127 3.6(12) . .
O5 C125 C126 C130 2.2(13) . .
C124 C125 C126 C130 -177.4(8) . .
C125 C126 C127 C128 -2.5(12) . .
C130 C126 C127 C128 178.6(9) . .
C126 C127 C128 C129 0.2(12) . .
C126 C127 C128 C134 173.9(8) . .
C125 C124 C129 C128 0.4(12) . .
C123 C124 C129 C128 175.4(7) . .
C127 C128 C129 C124 0.9(11) . .
C134 C128 C129 C124 -173.0(7) . .
C127 C126 C130 C132 -124.1(10) . .
C125 C126 C130 C132 56.9(12) . .
C127 C126 C130 C131 112.8(10) . .
C125 C126 C130 C131 -66.1(12) . .
C127 C126 C130 C133 -4.5(14) . .
C125 C126 C130 C133 176.6(9) . .
C141 C136 C137 C138 -2.2(13) . .
C135 C136 C137 C138 177.6(8) . .
C136 C137 C138 C139 5.4(14) . .
C137 C138 C139 C140 -1.7(14) . .
C138 C139 C140 C141 -5.1(12) . .
C138 C139 C140 C145 178.3(8) . .
C137 C136 C141 C142 171.2(8) . .
C135 C136 C141 C142 -8.5(12) . .
C137 C136 C141 C140 -4.6(12) . .
C135 C136 C141 C140 175.6(7) . .
C139 C140 C141 C136 8.1(11) . .
C145 C140 C141 C136 -175.0(7) . .
C139 C140 C141 C142 -167.8(8) . .
C145 C140 C141 C142 9.1(11) . .
C136 C141 C142 C143 -172.1(9) . .
C140 C141 C142 C143 3.8(14) . .
C141 C142 C143 C144 -7.6(16) . .
C142 C143 C144 C145 -1.9(16) . .
C142 C143 C144 C149 175.8(11) . .
C149 C144 C145 C146 12.5(14) . .
C143 C144 C145 C146 -169.9(9) . .
C149 C144 C145 C140 -163.1(10) . .
C143 C144 C145 C140 14.5(13) . .
C139 C140 C145 C144 158.7(9) . .
C141 C140 C145 C144 -18.0(12) . .
C139 C140 C145 C146 -16.7(13) . .
C141 C140 C145 C146 166.6(8) . .
C144 C145 C146 C147 -22.9(13) . .
C140 C145 C146 C147 152.4(9) . .
C144 C145 C146 C152 158.3(9) . .
C140 C145 C146 C152 -26.3(14) . .
C145 C146 C147 C150 -165.0(10) . .
C152 C146 C147 C150 13.8(15) . .
C145 C146 C147 C148 16.3(14) . .
C152 C146 C147 C148 -164.8(10) . .
C150 C147 C148 C149 -177.5(13) . .
C146 C147 C148 C149 1.1(18) . .
C147 C148 C149 C144 -12.3(19) . .
C145 C144 C149 C148 5.4(18) . .
C143 C144 C149 C148 -172.2(12) . .
C146 C147 C150 C151 2.2(18) . .
C148 C147 C150 C151 -179.2(12) . .
C147 C150 C151 C153 -10.6(19) . .
C147 C146 C152 C153 -20.8(13) . .
C145 C146 C152 C153 158.0(9) . .
C147 C146 C152 C157 159.0(9) . .
C145 C146 C152 C157 -22.3(14) . .
C157 C152 C153 C154 11.6(14) . .
C146 C152 C153 C154 -168.7(9) . .
C157 C152 C153 C151 -166.8(10) . .
C146 C152 C153 C151 13.0(14) . .
C150 C151 C153 C152 2.6(17) . .
C150 C151 C153 C154 -175.7(11) . .
C152 C153 C154 C155 -0.3(16) . .
C151 C153 C154 C155 178.1(11) . .
C153 C154 C155 C156 -7.4(16) . .
C154 C155 C156 C157 3.4(14) . .
C154 C155 C156 C161 -174.1(9) . .
C161 C156 C157 C158 8.9(12) . .
C155 C156 C157 C158 -168.6(8) . .
C161 C156 C157 C152 -174.6(8) . .
C155 C156 C157 C152 7.9(12) . .
C153 C152 C157 C156 -15.5(12) . .
C146 C152 C157 C156 164.8(8) . .
C153 C152 C157 C158 160.9(9) . .
C146 C152 C157 C158 -18.8(13) . .
C156 C157 C158 C159 -7.9(12) . .
C152 C157 C158 C159 175.7(8) . .
C157 C158 C159 C160 2.0(13) . .
C158 C159 C160 C161 3.1(14) . .
C159 C160 C161 C156 -2.1(14) . .
C159 C160 C161 C162 177.1(9) . .
C157 C156 C161 C160 -4.1(13) . .
C155 C156 C161 C160 173.4(9) . .
C157 C156 C161 C162 176.7(8) . .
C155 C156 C161 C162 -5.7(13) . .
C169 C164 C165 C166 2(2) . .
C163 C164 C165 C166 176.2(13) . .
C164 C165 C166 C167 -3(2) . .
C164 C165 C166 C170 -175.8(15) . .
C165 C166 C167 O6 -177.5(13) . .
C170 C166 C167 O6 -4(2) . .
C165 C166 C167 C168 3(2) . .
C170 C166 C167 C168 176.4(14) . .
O6 C167 C168 C169 177.9(12) . .
C166 C167 C168 C169 -2(2) . .
O6 C167 C168 C174 4(2) . .
C166 C167 C168 C174 -176.2(12) . .
C165 C164 C169 C168 -0.9(19) . .
C163 C164 C169 C168 -175.6(11) . .
C167 C168 C169 C164 1.3(18) . .
C174 C168 C169 C164 175.6(11) . .
C165 C166 C170 C171 -7(2) . .
C167 C166 C170 C171 -179.6(14) . .
C165 C166 C170 C172 109.6(15) . .
C167 C166 C170 C172 -63.2(18) . .
C165 C166 C170 C173 -127.6(16) . .
C167 C166 C170 C173 60(2) . .
C167 C168 C174 N8 -3(2) . .
C169 C168 C174 N8 -176.5(12) . .
N8 C175 C176 N2 -69.7(18) . .
N9 C181 C182 N11 -74.8(12) . .
N11 C183 C184 C189 -177.8(10) . .
N11 C183 C184 C185 3.2(15) . .
C189 C184 C185 O7 -179.8(9) . .
C183 C184 C185 O7 -0.8(13) . .
C189 C184 C185 C186 1.1(13) . .
C183 C184 C185 C186 -180.0(9) . .
O7 C185 C186 C187 -177.6(8) . .
C184 C185 C186 C187 1.6(13) . .
O7 C185 C186 C190 3.6(13) . .
C184 C185 C186 C190 -177.2(8) . .
C185 C186 C187 C188 -2.1(14) . .
C190 C186 C187 C188 176.7(9) . .
C186 C187 C188 C189 -0.1(14) . .
C186 C187 C188 C194 -176.4(9) . .
C187 C188 C189 C184 3.0(14) . .
C194 C188 C189 C184 179.1(9) . .
C185 C184 C189 C188 -3.5(14) . .
C183 C184 C189 C188 177.6(9) . .
C187 C186 C190 C192 2.8(15) . .
C185 C186 C190 C192 -178.5(11) . .
C187 C186 C190 C191 -116.0(13) . .
C185 C186 C190 C191 62.7(14) . .
C187 C186 C190 C193 121.3(12) . .
C185 C186 C190 C193 -60.0(14) . .
C195 C196 C197 C198 173.5(10) . .
C201 C196 C197 C198 -1.8(15) . .
C196 C197 C198 C199 2.5(17) . .
C197 C198 C199 C200 0.7(17) . .
C198 C199 C200 C201 -4.4(15) . .
C198 C199 C200 C205 -179.5(10) . .
C199 C200 C201 C202 -170.0(10) . .
C205 C200 C201 C202 5.3(14) . .
C199 C200 C201 C196 5.0(14) . .
C205 C200 C201 C196 -179.7(9) . .
C197 C196 C201 C200 -2.1(15) . .
C195 C196 C201 C200 -177.3(9) . .
C197 C196 C201 C202 173.0(10) . .
C195 C196 C201 C202 -2.2(15) . .
C200 C201 C202 C203 3.7(17) . .
C196 C201 C202 C203 -171.4(11) . .
C201 C202 C203 C204 -4(2) . .
C202 C203 C204 C209 171.6(14) . .
C202 C203 C204 C205 -5(2) . .
C203 C204 C205 C206 -170.5(12) . .
C209 C204 C205 C206 13.2(17) . .
C203 C204 C205 C200 13.1(17) . .
C209 C204 C205 C200 -163.2(11) . .
C201 C200 C205 C204 -13.5(14) . .
C199 C200 C205 C204 161.4(10) . .
C201 C200 C205 C206 170.3(9) . .
C199 C200 C205 C206 -14.8(15) . .
C204 C205 C206 C207 -23.1(15) . .
C200 C205 C206 C207 153.0(10) . .
C204 C205 C206 C212 159.0(11) . .
C200 C205 C206 C212 -24.9(16) . .
C212 C206 C207 C210 17.7(15) . .
C205 C206 C207 C210 -160.3(11) . .
C212 C206 C207 C208 -164.4(11) . .
C205 C206 C207 C208 17.6(16) . .
C206 C207 C208 C209 -2(2) . .
C210 C207 C208 C209 176.0(14) . .
C207 C208 C209 C204 -9(2) . .
C203 C204 C209 C208 -173.1(15) . .
C205 C204 C209 C208 3(2) . .
C206 C207 C210 C211 -1.7(19) . .
C208 C207 C210 C211 -179.5(13) . .
C207 C210 C211 C213 -11(2) . .
C207 C206 C212 C213 -20.5(15) . .
C205 C206 C212 C213 157.3(11) . .
C207 C206 C212 C217 152.6(11) . .
C205 C206 C212 C217 -29.5(16) . .
C210 C211 C213 C214 -171.1(13) . .
C210 C211 C213 C212 8.3(19) . .
C206 C212 C213 C211 7.5(17) . .
C217 C212 C213 C211 -166.3(11) . .
C206 C212 C213 C214 -173.1(11) . .
C217 C212 C213 C214 13.0(16) . .
C211 C213 C214 C215 174.8(13) . .
C212 C213 C214 C215 -5(2) . .
C213 C214 C215 C216 -4(2) . .
C214 C215 C216 C217 2.5(17) . .
C214 C215 C216 C221 -173.1(11) . .
C215 C216 C217 C218 -168.4(10) . .
C221 C216 C217 C218 7.1(14) . .
C215 C216 C217 C212 6.5(14) . .
C221 C216 C217 C212 -178.0(9) . .
C206 C212 C217 C216 172.7(10) . .
C213 C212 C217 C216 -14.1(14) . .
C206 C212 C217 C218 -12.6(15) . .
C213 C212 C217 C218 160.7(10) . .
C216 C217 C218 C219 -5.9(15) . .
C212 C217 C218 C219 179.3(10) . .
C217 C218 C219 C220 1.3(16) . .
C218 C219 C220 C221 2.0(17) . .
C219 C220 C221 C222 176.6(10) . .
C219 C220 C221 C216 -0.6(15) . .
C217 C216 C221 C220 -3.9(14) . .
C215 C216 C221 C220 171.6(10) . .
C217 C216 C221 C222 178.8(9) . .
C215 C216 C221 C222 -5.6(14) . .
C229 C224 C225 C226 -1.1(18) . .
C223 C224 C225 C226 174.8(12) . .
C224 C225 C226 C227 0.3(17) . .
C224 C225 C226 C230 -178.6(11) . .
C225 C226 C227 O8 178.6(10) . .
C230 C226 C227 O8 -2.6(16) . .
C225 C226 C227 C228 0.1(15) . .
C230 C226 C227 C228 179.0(10) . .
O8 C227 C228 C229 -178.1(10) . .
C226 C227 C228 C229 0.3(15) . .
O8 C227 C228 C234 6.8(15) . .
C226 C227 C228 C234 -174.8(10) . .
C225 C224 C229 C228 1.5(17) . .
C223 C224 C229 C228 -174.3(11) . .
C227 C228 C229 C224 -1.2(17) . .
C234 C228 C229 C224 174.0(10) . .
C225 C226 C230 C233 115.3(13) . .
C227 C226 C230 C233 -63.5(14) . .
C225 C226 C230 C231 -118.9(16) . .
C227 C226 C230 C231 62.3(18) . .
C225 C226 C230 C232 -2.2(16) . .
C227 C226 C230 C232 179.0(11) . .
C229 C228 C234 N12 179.6(11) . .
C227 C228 C234 N12 -5.2(17) . .
N12 C235 C236 N9 -76.9(14) . 2_656
N9 C241 C242 N13 -75.0(14) . .
N13 C243 C244 C245 -2.0(16) . .
N13 C243 C244 C249 -177.0(10) . .
C249 C244 C245 O9 -180.0(9) . .
C243 C244 C245 O9 4.9(14) . .
C249 C244 C245 C246 -0.2(14) . .
C243 C244 C245 C246 -175.3(9) . .
O9 C245 C246 C247 178.2(9) . .
C244 C245 C246 C247 -1.6(14) . .
O9 C245 C246 C250 0.1(15) . .
C244 C245 C246 C250 -179.7(10) . .
C245 C246 C247 C248 2.7(15) . .
C250 C246 C247 C248 -179.3(10) . .
C246 C247 C248 C249 -1.9(16) . .
C246 C247 C248 C254 175.4(10) . .
C247 C248 C249 C244 -0.1(15) . .
C254 C248 C249 C244 -177.4(10) . .
C245 C244 C249 C248 1.1(15) . .
C243 C244 C249 C248 176.3(9) . .
C247 C246 C250 C251 121.0(13) . .
C245 C246 C250 C251 -61.1(15) . .
C247 C246 C250 C253 -116.1(13) . .
C245 C246 C250 C253 61.8(14) . .
C247 C246 C250 C252 3.6(15) . .
C245 C246 C250 C252 -178.5(10) . .
C255 C256 C257 C258 174.9(10) . .
C261 C256 C257 C258 -0.2(15) . .
C256 C257 C258 C259 3.5(16) . .
C257 C258 C259 C260 -1.5(16) . .
C258 C259 C260 C261 -3.9(15) . .
C258 C259 C260 C265 -179.3(10) . .
C259 C260 C261 C256 7.1(14) . .
C265 C260 C261 C256 -177.2(9) . .
C259 C260 C261 C262 -172.2(9) . .
C265 C260 C261 C262 3.5(14) . .
C257 C256 C261 C260 -5.2(14) . .
C255 C256 C261 C260 179.7(9) . .
C257 C256 C261 C262 174.1(10) . .
C255 C256 C261 C262 -1.0(14) . .
C260 C261 C262 C263 5.7(16) . .
C256 C261 C262 C263 -173.6(10) . .
C261 C262 C263 C264 -3.9(17) . .
C262 C263 C264 C265 -7.5(17) . .
C262 C263 C264 C269 170.0(12) . .
C263 C264 C265 C266 -168.0(9) . .
C269 C264 C265 C266 14.5(14) . .
C263 C264 C265 C260 16.2(15) . .
C269 C264 C265 C260 -161.3(10) . .
C259 C260 C265 C264 161.2(10) . .
C261 C260 C265 C264 -14.1(13) . .
C259 C260 C265 C266 -14.4(14) . .
C261 C260 C265 C266 170.3(8) . .
C264 C265 C266 C267 -21.4(10) . .
C260 C265 C266 C267 154.1(7) . .
C264 C265 C266 C265 158.6(10) . 2_656
C260 C265 C266 C265 -25.9(7) . 2_656
C265 C266 C267 C268 -167.1(7) 2_656 .
C265 C266 C267 C268 12.9(7) . .
C265 C266 C267 C268 12.9(7) 2_656 2_656
C265 C266 C267 C268 -167.1(7) . 2_656
C268 C267 C268 C269 -177.3(13) 2_656 .
C266 C267 C268 C269 2.7(13) . .
C267 C268 C269 C264 -10.3(17) . .
C265 C264 C269 C268 1.6(17) . .
C263 C264 C269 C268 -175.9(11) . .
C62 C61 N1 C1 151.0(10) . .
C62 C61 N1 C121 -83.3(11) . .
C2 C1 N1 C61 -80.5(11) . .
C2 C1 N1 C121 152.9(10) . .
C122 C121 N1 C61 149.8(9) . .
C122 C121 N1 C1 -83.8(10) . .
C175 C176 N2 C116 -82.9(16) . .
C175 C176 N2 C56 152.7(14) . .
C115 C116 N2 C176 154.8(13) . .
C115 C116 N2 C56 -81.9(14) . .
C55 C56 N2 C176 -86.5(14) . .
C55 C56 N2 C116 150.5(12) . .
C4 C3 N3 C2 177.4(10) . .
C1 C2 N3 C3 122.1(12) . .
C48 C54 N4 C55 176.7(13) . .
C56 C55 N4 C54 126.0(16) . .
C64 C63 N5 C62 177.2(10) . .
C61 C62 N5 C63 123.4(12) . .
C108 C114 N6 C115 177.0(10) . .
C116 C115 N6 C114 115.4(14) . .
C124 C123 N7 C122 176.3(8) . .
C121 C122 N7 C123 121.4(10) . .
C168 C174 N8 C175 -177.3(13) . .
C176 C175 N8 C174 121.8(16) . .
C242 C241 N9 C181 159.1(10) . .
C242 C241 N9 C236 -74.3(12) . 2_656
C182 C181 N9 C241 -78.0(11) . .
C182 C181 N9 C236 155.7(10) . 2_656
C184 C183 N11 C182 177.8(9) . .
C181 C182 N11 C183 121.0(11) . .
C228 C234 N12 C235 175.5(10) . .
C236 C235 N12 C234 115.3(14) . .
C244 C243 N13 C242 176.5(9) . .
C241 C242 N13 C243 118.3(12) . .
