#------------------------------------------------------------------------------
#$Date: 2019-11-26 00:11:51 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/20/4132089.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_4132089
loop_
_publ_author_name
'Zhang, Wenyao'
'Yang, Dong'
'Zhao, Jie'
'Hou, Lekai'
'Sessler, Jonathan L.'
'Yang, Xiao-Juan'
'Wu, Biao'
_publ_section_title
;
 Controlling the Recognition and Reactivity of Alkyl Ammonium Guests Using
 an Anion Coordination-Based Tetrahedral Cage.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5248
_journal_page_last               5256
_journal_paper_doi               10.1021/jacs.8b01488
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'8(O4 P), 8(C63 H48 N18 O12), 9(C16 N), 6(C2 N), 8.18(C11 N), 4(C8 N), 2(C5 N), 2(C2 H3 N), 12(O), C2 N2'
_chemical_formula_sum            'C700 H862 N173 O140 P8'
_chemical_formula_weight         14187.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-12-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.821(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   64.9220(17)
_cell_length_b                   38.8988(9)
_cell_length_c                   43.3302(12)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.74
_cell_measurement_theta_min      2.61
_cell_volume                     109182(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0597
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       77
_diffrn_reflns_limit_h_min       -77
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            235270
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.731
_diffrn_reflns_theta_max         66.731
_diffrn_reflns_theta_min         1.325
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5662
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.863
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             30052
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_platon_squeeze_details
;
;
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     5056
_refine_ls_number_reflns         95076
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.1827
_refine_ls_R_factor_gt           0.1355
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3429
_refine_ls_wR_factor_ref         0.3901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                45335
_reflns_number_total             95076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b01488_si_002.cif
_cod_data_source_block           Cage3-CH3CN
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4132089
_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.
;
_shelx_estimated_absorpt_t_max   0.838
_shelx_estimated_absorpt_t_min   0.814
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C254-C253
 1.47 with sigma of 0.02
 N84-C410
 1.47 with sigma of 0.02
 N84-C406
 1.47 with sigma of 0.02
 N84-C418
 1.5 with sigma of 0.02
 N84-C414
 1.47 with sigma of 0.02
 N85-C423
 1.47 with sigma of 0.02
 N85-C427
 1.47 with sigma of 0.02
 N82-C382
 1.47 with sigma of 0.02
 C351-C352
 1.53 with sigma of 0.02
 C331-C332
 1.53 with sigma of 0.02
 C395-C396
 1.53 with sigma of 0.02
 C308-C309
 1.53 with sigma of 0.02
 C323-C324
 1.53 with sigma of 0.02
 C410-C411
 1.53 with sigma of 0.02
 C423-C424
 1.53 with sigma of 0.02
 C420-C421
 1.53 with sigma of 0.02
 C3AA-C2AA
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C424) \\sim Ueq, Uanis(C352) \\sim Ueq, Uanis(C179) \\sim Ueq,
Uanis(C395) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Aromatic/amide H refined with riding coordinates:
 N14(H14), N68(H68A), N32(H32), N4(H4), N33(H33), N40(H40A), N9(H9), N58(H58),
 N63(H63A), N15(H15), N17(H17), N34(H34), N11(H11), N22(H22), N45(H45A),
 N16(H16), N41(H41), N27(H27), N12(H12), N50(H50), N10(H10), N35(H35), N5(H5),
 N30(H30), N28(H28), N42(H42A), N60(H60A), N43(H43A), N64(H64), N29(H29),
 N69(H69A), N6(H6), N61(H61), N59(H59A), N23(H23), N66(H66), N7(H7), N65(H65),
 C214(H214), N46(H46A), C215(H215), N70(H70), N25(H25), C218(H218), C217(H217),
 C88(H88), N24(H24), C109(H109), C108(H108), C238(H238), C237(H237), N47(H47),
 C6(H6A), C46(H46), C89(H89), C194(H194), C71(H71), C197(H197), C5(H5A),
 C198(H198), C195(H195), C45(H45), C26(H26), C72(H72), C111(H111), N48(H48A),
 C234(H234), C138(H138), C106(H106), C91(H91), C135(H135), C48(H48), C29(H29A),
 C28(H28A), C134(H134), C25(H25A), C63(H63), C235(H235), N53(H53A), C49(H49),
 C59(H59), C35(H35A), C52(H52), C175(H175), C139(H139), C132(H132), C152(H152),
 N52(H52A), C131(H131), C43(H43), C92(H92), C112(H112), C55(H55), C151(H151),
 C174(H174), C232(H232), C39(H39), C141(H141), C105(H105), C69(H69), C32(H32A),
 C140(H140), C23(H23A), C60(H60), C68(H68), C12(H12A), C9(H9A), C54(H54),
 C40(H40), C172(H172), C53(H53), C8(H8), C42(H42), C171(H171), C102(H102),
 C34(H34A), C33(H33A), C118(H118), C98(H98), C149(H149), C115(H115), C122(H122),
  C212(H212), C15(H15A), C154(H154), C117(H117), C145(H145), C103(H103),
 C155(H155), C209(H209), C62(H62), C208(H208), C78(H78), C116(H116), C201(H201),
  C126(H126), C204(H204), C211(H211), C123(H123), N71(H71A), N51(H51),
 C224(H224), C22(H22A), C13(H13), C75(H75), C169(H169), C228(H228), C14(H14A),
 C146(H146), C158(H158), C244(H244), C97(H97), C229(H229), C148(H148),
 C231(H231), C77(H77), C125(H125), C203(H203), C161(H161), C241(H241), C76(H76),
  C243(H243), C82(H82), C83(H83), C19(H19), C202(H202), C95(H95), C160(H160),
 C189(H189), C223(H223), C221(H221), C185(H185), C159(H159), C242(H242),
 C188(H188), C86(H86), C20(H20), C96(H96), C186(H186), C168(H168), C222(H222),
 C165(H165), C85(H85), C166(H166), C181(H181), C252(H252), C251(H251),
 C178(H178), C180(H180), C248(H248), C179(H179), C249(H249)
4.b Idealised Me refined as rotating group:
 C254(H25B,H25C,H25D)
;
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P4 P 0.59372(2) 0.48594(2) 0.67082(2) 0.052 Uani 1 1 d . . . . .
P1 P 0.42824(2) 0.19998(2) 0.51118(2) 0.055 Uani 1 1 d . . . . .
P3 P 0.65748(2) 0.25692(2) 0.36494(2) 0.061 Uani 1 1 d . . . . .
P2 P 0.64091(2) 0.05852(2) 0.70670(2) 0.065 Uani 1 1 d . . . . .
O61 O 0.57288(3) 0.50499(4) 0.66621(4) 0.056 Uani 1 1 d . . . . .
O62 O 0.59211(3) 0.45026(4) 0.65585(4) 0.056 Uani 1 1 d . . . . .
O63 O 0.61046(3) 0.50734(4) 0.65596(4) 0.056 Uani 1 1 d . . . . .
O60 O 0.64652(3) 0.25485(5) 0.39475(4) 0.059 Uani 1 1 d . . . . .
O64 O 0.59973(3) 0.48284(4) 0.70564(4) 0.061 Uani 1 1 d . . . . .
O52 O 0.42316(3) 0.20391(4) 0.47614(5) 0.057 Uani 1 1 d . . . . .
O51 O 0.45107(3) 0.20725(5) 0.51938(5) 0.061 Uani 1 1 d . . . . .
O49 O 0.42264(3) 0.16310(4) 0.52052(5) 0.060 Uani 1 1 d . . . . .
O50 O 0.41471(3) 0.22548(5) 0.52842(5) 0.064 Uani 1 1 d . . . . .
O59 O 0.66515(3) 0.29397(5) 0.36017(5) 0.067 Uani 1 1 d . . . . .
O57 O 0.64269(3) 0.24715(5) 0.33701(5) 0.065 Uani 1 1 d . . . . .
O56 O 0.63269(3) 0.08783(4) 0.68580(5) 0.062 Uani 1 1 d . . . . .
O53 O 0.65316(3) 0.07344(5) 0.73554(5) 0.066 Uani 1 1 d . . . . .
O54 O 0.65548(3) 0.03560(5) 0.68892(6) 0.074 Uani 1 1 d . . . . .
O21 O 0.63837(4) 0.37456(5) 0.43161(5) 0.073 Uani 1 1 d . . . . .
O55 O 0.62309(3) 0.03646(5) 0.71722(6) 0.074 Uani 1 1 d . . . . .
O5 O 0.48496(3) 0.10293(5) 0.56105(6) 0.079 Uani 1 1 d . . . . .
O1 O 0.65860(4) 0.19761(5) 0.73026(6) 0.080 Uani 1 1 d . . . . .
O10 O 0.57540(4) 0.57968(6) 0.57659(6) 0.082 Uani 1 1 d . . . . .
O58 O 0.67625(4) 0.23231(6) 0.36573(6) 0.082 Uani 1 1 d . . . . .
N14 N 0.54926(4) 0.42569(5) 0.64066(5) 0.055 Uani 1 1 d . . . . .
H14 H 0.558026 0.436170 0.653873 0.066 Uiso 1 1 calc R . . . .
N68 N 0.60120(4) 0.24299(6) 0.38383(6) 0.060 Uani 1 1 d . . . . .
H68A H 0.613485 0.251206 0.380525 0.072 Uiso 1 1 calc R . . . .
N32 N 0.64956(3) 0.31870(5) 0.43241(5) 0.054 Uani 1 1 d . . . . .
H32 H 0.654499 0.302343 0.420980 0.065 Uiso 1 1 calc R . . . .
N4 N 0.63474(3) 0.15613(5) 0.71484(5) 0.056 Uani 1 1 d . . . . .
H4 H 0.632591 0.133794 0.714864 0.067 Uiso 1 1 calc R . . . .
N56 N 0.54787(3) 0.34042(6) 0.53113(6) 0.057 Uani 1 1 d . . . . .
O22 O 0.61356(4) 0.34798(5) 0.28419(5) 0.085 Uani 1 1 d . . . . .
N33 N 0.64763(4) 0.34852(6) 0.38701(5) 0.060 Uani 1 1 d . . . . .
H33 H 0.651435 0.328839 0.379145 0.072 Uiso 1 1 calc R . . . .
N40 N 0.47674(4) 0.20558(6) 0.46377(6) 0.061 Uani 1 1 d . . . . .
H40A H 0.466924 0.197981 0.475055 0.073 Uiso 1 1 calc R . . . .
N57 N 0.54521(4) 0.30002(6) 0.49016(6) 0.060 Uani 1 1 d . . . . .
N9 N 0.47215(4) 0.15763(5) 0.56225(6) 0.058 Uani 1 1 d . . . . .
H9 H 0.461545 0.170559 0.556059 0.070 Uiso 1 1 calc R . . . .
O37 O 0.64428(3) 0.44585(7) 0.57582(6) 0.089 Uani 1 1 d . . . . .
O6 O 0.42497(4) 0.09002(5) 0.42960(6) 0.089 Uani 1 1 d . . . . .
N58 N 0.61235(4) 0.44658(6) 0.59553(6) 0.061 Uani 1 1 d . . . . .
H58 H 0.605048 0.456987 0.609159 0.073 Uiso 1 1 calc R . . . .
N63 N 0.45849(4) 0.27556(6) 0.54877(6) 0.060 Uani 1 1 d . . . . .
H63A H 0.452520 0.260393 0.536036 0.072 Uiso 1 1 calc R . . . .
N15 N 0.54363(4) 0.47930(5) 0.62150(6) 0.063 Uani 1 1 d . . . . .
H15 H 0.554604 0.484585 0.633577 0.076 Uiso 1 1 calc R . . . .
N1 N 0.56602(4) 0.26471(5) 0.66220(6) 0.062 Uani 1 1 d . . . . .
N17 N 0.59814(4) 0.55977(6) 0.61535(6) 0.061 Uani 1 1 d . . . . .
H17 H 0.600088 0.543451 0.629310 0.073 Uiso 1 1 calc R . . . .
N34 N 0.63730(4) 0.33700(6) 0.32483(6) 0.066 Uani 1 1 d . . . . .
H34 H 0.644570 0.320759 0.334584 0.079 Uiso 1 1 calc R . . . .
N11 N 0.42987(4) 0.11123(6) 0.47888(6) 0.065 Uani 1 1 d . . . . .
H11 H 0.428855 0.129824 0.490251 0.078 Uiso 1 1 calc R . . . .
N3 N 0.53396(4) 0.26323(6) 0.63306(6) 0.068 Uani 1 1 d . . . . .
N22 N 0.65273(4) 0.09840(5) 0.62733(6) 0.064 Uani 1 1 d . . . . .
H22 H 0.651663 0.094679 0.647193 0.077 Uiso 1 1 calc R . . . .
O18 O 0.53348(4) 0.46720(7) 0.75284(6) 0.097 Uani 1 1 d . . . . .
N45 N 0.58857(4) 0.07924(6) 0.66549(6) 0.065 Uani 1 1 d . . . . .
H45A H 0.601196 0.071824 0.670159 0.078 Uiso 1 1 calc R . . . .
N16 N 0.56501(4) 0.54014(6) 0.61130(6) 0.064 Uani 1 1 d . . . . .
H16 H 0.569193 0.527326 0.627240 0.077 Uiso 1 1 calc R . . . .
N41 N 0.45035(4) 0.23479(6) 0.43840(6) 0.059 Uani 1 1 d . . . . .
H41 H 0.443135 0.226625 0.453247 0.071 Uiso 1 1 calc R . . . .
N55 N 0.57527(3) 0.33417(6) 0.49745(6) 0.058 Uani 1 1 d . . . . .
O9 O 0.52399(4) 0.43491(5) 0.60251(7) 0.096 Uani 1 1 d . . . . .
O17 O 0.61166(5) 0.36408(5) 0.73785(5) 0.099 Uani 1 1 d . . . . .
O45 O 0.57768(4) 0.20221(6) 0.36753(6) 0.094 Uani 1 1 d . . . . .
N27 N 0.61155(4) 0.39374(6) 0.69239(5) 0.062 Uani 1 1 d . . . . .
H27 H 0.610150 0.414490 0.684422 0.074 Uiso 1 1 calc R . . . .
N12 N 0.41653(4) 0.14596(6) 0.43999(6) 0.068 Uani 1 1 d . . . . .
H12 H 0.418180 0.162492 0.453791 0.081 Uiso 1 1 calc R . . . .
O25 O 0.48240(4) 0.23492(8) 0.41920(6) 0.102 Uani 1 1 d . . . . .
O26 O 0.40137(4) 0.32426(5) 0.46106(7) 0.093 Uani 1 1 d . . . . .
N50 N 0.66065(3) 0.19851(7) 0.43686(6) 0.066 Uani 1 1 d . . . . .
H50 H 0.657277 0.210586 0.420104 0.080 Uiso 1 1 calc R . . . .
N39 N 0.59494(4) 0.14802(7) 0.53241(7) 0.072 Uani 1 1 d . . . . .
O38 O 0.67504(4) 0.48427(6) 0.71900(7) 0.099 Uani 1 1 d . . . . .
N20 N 0.63785(4) 0.26063(6) 0.61574(6) 0.069 Uani 1 1 d . . . . .
N10 N 0.45502(4) 0.11629(6) 0.53333(6) 0.063 Uani 1 1 d . . . . .
H10 H 0.446600 0.133333 0.528025 0.075 Uiso 1 1 calc R . . . .
N2 N 0.55135(4) 0.21111(5) 0.64630(6) 0.064 Uani 1 1 d . . . . .
N35 N 0.62325(5) 0.29298(6) 0.29643(6) 0.073 Uani 1 1 d . . . . .
H35 H 0.631135 0.280490 0.309372 0.088 Uiso 1 1 calc R . . . .
O13 O 0.65863(5) 0.07194(6) 0.58159(6) 0.103 Uani 1 1 d . . . . .
N5 N 0.66666(4) 0.14069(6) 0.73429(6) 0.063 Uani 1 1 d . . . . .
H5 H 0.662284 0.119998 0.728876 0.075 Uiso 1 1 calc R . . . .
O2 O 0.72590(4) 0.07696(7) 0.70768(8) 0.104 Uani 1 1 d . . . . .
N30 N 0.54425(4) 0.49632(6) 0.71072(6) 0.068 Uani 1 1 d . . . . .
H30 H 0.555186 0.500945 0.700505 0.082 Uiso 1 1 calc R . . . .
N75 N 0.40368(4) 0.39021(6) 0.29436(6) 0.069 Uani 1 1 d . . . . .
N28 N 0.59708(5) 0.41752(6) 0.73372(6) 0.089 Uani 1 1 d . . . . .
H28 H 0.595676 0.435469 0.721395 0.107 Uiso 1 1 calc R . . . .
N37 N 0.57308(4) 0.17223(7) 0.49166(6) 0.069 Uani 1 1 d . . . . .
N42 N 0.41584(4) 0.27117(6) 0.45518(7) 0.070 Uani 1 1 d . . . . .
H42A H 0.418744 0.251700 0.464855 0.085 Uiso 1 1 calc R . . . .
N60 N 0.65080(4) 0.49504(6) 0.67926(7) 0.072 Uani 1 1 d . . . . .
H60A H 0.637467 0.495609 0.674108 0.087 Uiso 1 1 calc R . . . .
N38 N 0.55868(4) 0.15067(7) 0.53657(7) 0.073 Uani 1 1 d . . . . .
N43 N 0.39851(4) 0.28287(6) 0.49800(7) 0.077 Uani 1 1 d . . . . .
H43A H 0.404503 0.264052 0.505441 0.092 Uiso 1 1 calc R . . . .
N64 N 0.43185(4) 0.26281(8) 0.57805(7) 0.086 Uani 1 1 d . . . . .
H64 H 0.430118 0.245647 0.564897 0.103 Uiso 1 1 calc R . . . .
N29 N 0.56730(4) 0.46689(6) 0.74236(6) 0.068 Uani 1 1 d . . . . .
H29 H 0.576380 0.474443 0.729769 0.081 Uiso 1 1 calc R . . . .
N69 N 0.60861(5) 0.20762(7) 0.34469(6) 0.077 Uani 1 1 d . . . . .
H69A H 0.620474 0.218637 0.346150 0.093 Uiso 1 1 calc R . . . .
N6 N 0.69479(4) 0.08848(7) 0.72642(7) 0.076 Uani 1 1 d . . . . .
H6 H 0.681679 0.082579 0.725099 0.091 Uiso 1 1 calc R . . . .
N21 N 0.63735(5) 0.30461(6) 0.57780(6) 0.076 Uani 1 1 d . . . . .
C113 C 0.64445(4) 0.34946(7) 0.41810(7) 0.056 Uani 1 1 d . . . . .
C191 C 0.53773(4) 0.31589(7) 0.51431(7) 0.057 Uani 1 1 d . . . . .
N61 N 0.64092(5) 0.48795(7) 0.72796(7) 0.078 Uani 1 1 d . . . . .
H61 H 0.628497 0.489883 0.718697 0.094 Uiso 1 1 calc R . . . .
N59 N 0.63858(4) 0.47691(7) 0.61956(7) 0.074 Uani 1 1 d . . . . .
H59A H 0.629175 0.481818 0.632596 0.089 Uiso 1 1 calc R . . . .
C7 C 0.61840(4) 0.17674(7) 0.70258(7) 0.057 Uani 1 1 d . . . . .
N23 N 0.65638(5) 0.04048(6) 0.62550(7) 0.080 Uani 1 1 d . . . . .
H23 H 0.654446 0.041867 0.645372 0.096 Uiso 1 1 calc R . . . .
C192 C 0.56389(4) 0.31001(7) 0.48277(7) 0.057 Uani 1 1 d . . . . .
N66 N 0.40573(4) 0.15014(7) 0.57646(7) 0.077 Uani 1 1 d . . . . .
H66 H 0.409074 0.157581 0.558278 0.093 Uiso 1 1 calc R . . . .
N19 N 0.64427(5) 0.24703(6) 0.56377(6) 0.081 Uani 1 1 d . . . . .
O42 O 0.40064(5) 0.16795(8) 0.62568(6) 0.106 Uani 1 1 d . . . . .
N7 N 0.69797(4) 0.04204(7) 0.69565(8) 0.081 Uani 1 1 d . . . . .
H7 H 0.684549 0.040710 0.697207 0.098 Uiso 1 1 calc R . . . .
C3 C 0.54941(5) 0.27993(7) 0.64816(7) 0.064 Uani 1 1 d . . . . .
C216 C 0.47773(4) 0.28762(7) 0.54111(7) 0.055 Uani 1 1 d . . . . .
C2 C 0.53550(5) 0.22908(7) 0.63277(7) 0.060 Uani 1 1 d . . . . .
C193 C 0.57882(4) 0.37434(7) 0.54009(7) 0.057 Uani 1 1 d . . . . .
N65 N 0.40599(4) 0.20716(8) 0.58789(7) 0.084 Uani 1 1 d . . . . .
H65 H 0.408474 0.209602 0.568291 0.100 Uiso 1 1 calc R . . . .
C27 C 0.48809(4) 0.17338(7) 0.58081(7) 0.055 Uani 1 1 d . . . . .
C214 C 0.50752(4) 0.32425(7) 0.54644(7) 0.057 Uani 1 1 d . . . . .
H214 H 0.514514 0.343131 0.556308 0.068 Uiso 1 1 calc R . . . .
N46 N 0.58363(4) 0.06441(8) 0.71519(7) 0.081 Uani 1 1 d . . . . .
H46A H 0.597189 0.062915 0.716696 0.097 Uiso 1 1 calc R . . . .
C236 C 0.59065(4) 0.25873(7) 0.40759(7) 0.056 Uani 1 1 d . . . . .
C196 C 0.60187(4) 0.42252(7) 0.57587(7) 0.059 Uani 1 1 d . . . . .
O41 O 0.45321(4) 0.30838(8) 0.59089(7) 0.129 Uani 1 1 d . . . . .
C213 C 0.51695(4) 0.30676(7) 0.52342(7) 0.058 Uani 1 1 d . . . . .
C30 C 0.47168(4) 0.12351(7) 0.55287(8) 0.061 Uani 1 1 d . . . . .
C24 C 0.51902(4) 0.20978(6) 0.61532(7) 0.059 Uani 1 1 d . . . . .
C190 C 0.56673(4) 0.34850(7) 0.52185(7) 0.056 Uani 1 1 d . . . . .
C1 C 0.56631(4) 0.23025(7) 0.66108(7) 0.059 Uani 1 1 d . . . . .
C233 C 0.57296(4) 0.29235(7) 0.45641(7) 0.058 Uani 1 1 d . . . . .
C90 C 0.61823(5) 0.36730(6) 0.67317(6) 0.057 Uani 1 1 d . . . . .
C215 C 0.48819(4) 0.31512(7) 0.55560(7) 0.058 Uani 1 1 d . . . . .
H215 H 0.482146 0.327488 0.571595 0.070 Uiso 1 1 calc R . . . .
C51 C 0.53348(5) 0.50630(7) 0.60515(7) 0.065 Uani 1 1 d . . . . .
C50 C 0.53789(5) 0.44584(7) 0.62017(8) 0.065 Uani 1 1 d . . . . .
C153 C 0.58457(5) 0.09435(8) 0.63648(8) 0.064 Uani 1 1 d . . . . .
C110 C 0.64753(4) 0.31144(7) 0.46364(6) 0.055 Uani 1 1 d . . . . .
C44 C 0.54859(5) 0.31763(7) 0.64742(8) 0.063 Uani 1 1 d . . . . .
C58 C 0.61462(5) 0.58211(7) 0.61122(7) 0.066 Uani 1 1 d . . . . .
C133 C 0.49668(4) 0.19602(7) 0.47298(7) 0.059 Uani 1 1 d . . . . .
N70 N 0.64289(5) 0.17930(7) 0.31857(8) 0.094 Uani 1 1 d . . . . .
H70 H 0.644031 0.199916 0.326863 0.112 Uiso 1 1 calc R . . . .
O14 O 0.61576(6) -0.06139(6) 0.64445(8) 0.125 Uani 1 1 d . . . . .
C47 C 0.54821(4) 0.38955(6) 0.64257(7) 0.056 Uani 1 1 d . . . . .
C137 C 0.44006(4) 0.25635(7) 0.41587(7) 0.060 Uani 1 1 d . . . . .
C70 C 0.65068(5) 0.13249(7) 0.61733(7) 0.062 Uani 1 1 d . . . . .
C4 C 0.58402(4) 0.21198(7) 0.67541(7) 0.060 Uani 1 1 d . . . . .
N25 N 0.61336(5) -0.02588(7) 0.68665(8) 0.098 Uani 1 1 d . . . . .
H25 H 0.618124 -0.006868 0.695522 0.118 Uiso 1 1 calc R . . . .
O8 O 0.37549(6) 0.21835(7) 0.32207(7) 0.133 Uani 1 1 d . . . . .
C87 C 0.63004(5) 0.31918(7) 0.62948(7) 0.067 Uani 1 1 d . . . . .
C129 C 0.59157(5) 0.16350(8) 0.50508(8) 0.069 Uani 1 1 d . . . . .
C37 C 0.42398(5) 0.11349(7) 0.44833(8) 0.072 Uani 1 1 d . . . . .
C57 C 0.57924(5) 0.56124(7) 0.59944(7) 0.066 Uani 1 1 d . . . . .
C107 C 0.64356(6) 0.29071(8) 0.52467(7) 0.073 Uani 1 1 d . . . . .
C136 C 0.47060(5) 0.22593(8) 0.43853(7) 0.067 Uani 1 1 d . . . . .
C36 C 0.43750(5) 0.08122(7) 0.49359(9) 0.070 Uani 1 1 d . . . . .
C128 C 0.57768(5) 0.14229(8) 0.54743(8) 0.070 Uani 1 1 d . . . . .
C119 C 0.64017(5) 0.37094(7) 0.33518(7) 0.066 Uani 1 1 d . . . . .
C56 C 0.54406(5) 0.53699(7) 0.60023(8) 0.067 Uani 1 1 d . . . . .
C218 C 0.50632(5) 0.27969(8) 0.50865(8) 0.065 Uani 1 1 d . . . . .
H218 H 0.512313 0.267525 0.492477 0.078 Uiso 1 1 calc R . . . .
C217 C 0.48694(5) 0.27053(8) 0.51761(8) 0.066 Uani 1 1 d . . . . .
H217 H 0.479805 0.252043 0.507340 0.079 Uiso 1 1 calc R . . . .
C170 C 0.60986(5) 0.17141(8) 0.48790(8) 0.069 Uani 1 1 d . . . . .
C239 C 0.59420(5) 0.21616(8) 0.36539(8) 0.072 Uani 1 1 d . . . . .
C10 C 0.65373(5) 0.16725(7) 0.72681(7) 0.063 Uani 1 1 d . . . . .
C88 C 0.62674(6) 0.30980(7) 0.65966(7) 0.073 Uani 1 1 d . . . . .
H88 H 0.628569 0.286503 0.665814 0.088 Uiso 1 1 calc R . . . .
N24 N 0.63851(5) -0.01644(6) 0.65233(8) 0.097 Uani 1 1 d . . . . .
H24 H 0.641960 0.000948 0.664599 0.116 Uiso 1 1 calc R . . . .
C109 C 0.64285(5) 0.33521(7) 0.48587(7) 0.066 Uani 1 1 d . . . . .
H109 H 0.640989 0.358716 0.480423 0.080 Uiso 1 1 calc R . . . .
O29 O 0.55610(4) 0.07939(11) 0.68220(8) 0.140 Uani 1 1 d . . . . .
C173 C 0.64426(5) 0.18837(8) 0.45469(7) 0.064 Uani 1 1 d . . . . .
C108 C 0.64090(5) 0.32472(7) 0.51599(7) 0.070 Uani 1 1 d . . . . .
H108 H 0.637658 0.341236 0.531075 0.084 Uiso 1 1 calc R . . . .
C130 C 0.53642(5) 0.17583(8) 0.49648(8) 0.068 Uani 1 1 d . . . . .
C142 C 0.42265(5) 0.27493(7) 0.42481(8) 0.067 Uani 1 1 d . . . . .
C114 C 0.64519(5) 0.37713(7) 0.36681(7) 0.064 Uani 1 1 d . . . . .
C238 C 0.59273(5) 0.30036(8) 0.44865(8) 0.069 Uani 1 1 d . . . . .
H238 H 0.600425 0.317578 0.459887 0.083 Uiso 1 1 calc R . . . .
C120 C 0.62394(5) 0.32746(7) 0.30056(7) 0.067 Uani 1 1 d . . . . .
C93 C 0.60706(6) 0.38937(7) 0.72278(7) 0.078 Uani 1 1 d . . . . .
C237 C 0.60125(4) 0.28353(7) 0.42479(8) 0.065 Uani 1 1 d . . . . .
H237 H 0.614906 0.289180 0.419977 0.078 Uiso 1 1 calc R . . . .
N47 N 0.60589(5) 0.05590(9) 0.77156(7) 0.098 Uani 1 1 d . . . . .
H47 H 0.612459 0.052609 0.754678 0.118 Uiso 1 1 calc R . . . .
C6 C 0.61724(5) 0.21198(7) 0.70341(8) 0.071 Uani 1 1 d . . . . .
H6A H 0.628306 0.224751 0.713202 0.085 Uiso 1 1 calc R . . . .
C199 C 0.63279(5) 0.45536(8) 0.59550(8) 0.068 Uani 1 1 d . . . . .
C100 C 0.54751(6) 0.47573(8) 0.73696(8) 0.074 Uani 1 1 d . . . . .
C73 C 0.65626(5) 0.06983(7) 0.60925(8) 0.074 Uani 1 1 d . . . . .
C46 C 0.53260(5) 0.37018(7) 0.62745(8) 0.063 Uani 1 1 d . . . . .
H46 H 0.521704 0.381235 0.615561 0.076 Uiso 1 1 calc R . . . .
C89 C 0.62088(6) 0.33358(7) 0.68079(7) 0.080 Uani 1 1 d . . . . .
H89 H 0.618622 0.326311 0.701227 0.096 Uiso 1 1 calc R . . . .
C67 C 0.64509(6) 0.20197(7) 0.60209(7) 0.070 Uani 1 1 d . . . . .
C194 C 0.59735(4) 0.38680(8) 0.53074(7) 0.064 Uani 1 1 d . . . . .
H194 H 0.602288 0.378484 0.511989 0.076 Uiso 1 1 calc R . . . .
C71 C 0.64691(5) 0.15670(7) 0.63950(8) 0.070 Uani 1 1 d . . . . .
H71 H 0.646262 0.149694 0.660416 0.083 Uiso 1 1 calc R . . . .
C197 C 0.58325(5) 0.41079(8) 0.58463(8) 0.070 Uani 1 1 d . . . . .
H197 H 0.578127 0.419301 0.603186 0.084 Uiso 1 1 calc R . . . .
O30 O 0.61010(5) 0.07378(11) 0.82226(7) 0.137 Uani 1 1 d . . . . .
C38 C 0.40661(5) 0.15431(7) 0.41128(8) 0.069 Uani 1 1 d . . . . .
C5 C 0.60049(5) 0.22886(7) 0.69045(8) 0.072 Uani 1 1 d . . . . .
H5A H 0.600097 0.253222 0.691784 0.086 Uiso 1 1 calc R . . . .
C156 C 0.57437(5) 0.07500(10) 0.68735(9) 0.080 Uani 1 1 d . . . . .
C198 C 0.57166(5) 0.38697(9) 0.56734(8) 0.075 Uani 1 1 d . . . . .
H198 H 0.558831 0.379258 0.574109 0.089 Uiso 1 1 calc R . . . .
C195 C 0.60899(5) 0.41096(8) 0.54768(8) 0.067 Uani 1 1 d . . . . .
H195 H 0.621497 0.419541 0.540450 0.081 Uiso 1 1 calc R . . . .
C31 C 0.45021(5) 0.08357(7) 0.52092(8) 0.065 Uani 1 1 d . . . . .
C45 C 0.53305(5) 0.33428(7) 0.62986(8) 0.067 Uani 1 1 d . . . . .
H45 H 0.522481 0.321114 0.619245 0.081 Uiso 1 1 calc R . . . .
C11 C 0.68639(5) 0.14286(8) 0.74984(8) 0.069 Uani 1 1 d . . . . .
C26 C 0.50274(5) 0.15610(7) 0.59911(8) 0.072 Uani 1 1 d . . . . .
H26 H 0.502309 0.131714 0.600160 0.086 Uiso 1 1 calc R . . . .
C65 C 0.63559(5) 0.29326(8) 0.60645(7) 0.071 Uani 1 1 d . . . . .
C72 C 0.64408(5) 0.19069(8) 0.63196(7) 0.071 Uani 1 1 d . . . . .
H72 H 0.641372 0.206737 0.647718 0.085 Uiso 1 1 calc R . . . .
C111 C 0.65016(5) 0.27742(7) 0.47235(7) 0.072 Uani 1 1 d . . . . .
H111 H 0.653299 0.260726 0.457360 0.087 Uiso 1 1 calc R . . . .
C64 C 0.64227(6) 0.23844(7) 0.59367(7) 0.071 Uani 1 1 d . . . . .
N48 N 0.63823(5) 0.06923(10) 0.79320(8) 0.107 Uani 1 1 d . . . . .
H48A H 0.642214 0.065684 0.774445 0.129 Uiso 1 1 calc R . . . .
C234 C 0.56192(5) 0.26788(8) 0.43883(8) 0.069 Uani 1 1 d . . . . .
H234 H 0.548120 0.262723 0.443231 0.082 Uiso 1 1 calc R . . . .
C138 C 0.44599(5) 0.25906(8) 0.38641(8) 0.070 Uani 1 1 d . . . . .
H138 H 0.457390 0.245914 0.380430 0.084 Uiso 1 1 calc R . . . .
C219 C 0.44777(5) 0.28455(10) 0.57380(9) 0.084 Uani 1 1 d . . . . .
C106 C 0.52706(5) 0.53489(8) 0.67566(8) 0.071 Uani 1 1 d . . . . .
H106 H 0.540236 0.541489 0.669393 0.085 Uiso 1 1 calc R . . . .
C206 C 0.65703(5) 0.48856(8) 0.70933(9) 0.080 Uani 1 1 d . . . . .
C127 C 0.55696(5) 0.16568(8) 0.50899(8) 0.069 Uani 1 1 d . . . . .
C91 C 0.62162(6) 0.37727(8) 0.64303(8) 0.077 Uani 1 1 d . . . . .
H91 H 0.620040 0.400705 0.637167 0.093 Uiso 1 1 calc R . . . .
C135 C 0.51937(5) 0.17127(9) 0.51361(8) 0.076 Uani 1 1 d . . . . .
H135 H 0.520986 0.161462 0.533706 0.091 Uiso 1 1 calc R . . . .
O20 O 0.47380(5) 0.57826(11) 0.63731(12) 0.169 Uani 1 1 d . . . . .
C48 C 0.56343(5) 0.37288(7) 0.66016(9) 0.074 Uani 1 1 d . . . . .
H48 H 0.573948 0.386031 0.670912 0.089 Uiso 1 1 calc R . . . .
C66 C 0.64173(6) 0.28019(8) 0.55704(8) 0.082 Uani 1 1 d . . . . .
C29 C 0.50390(5) 0.22687(7) 0.59674(9) 0.077 Uani 1 1 d . . . . .
H29A H 0.504083 0.251254 0.595533 0.092 Uiso 1 1 calc R . . . .
C28 C 0.48886(5) 0.20879(7) 0.58030(8) 0.069 Uani 1 1 d . . . . .
H28A H 0.478592 0.221006 0.568116 0.083 Uiso 1 1 calc R . . . .
C134 C 0.50024(5) 0.18084(9) 0.50163(8) 0.076 Uani 1 1 d . . . . .
H134 H 0.488774 0.176848 0.513671 0.092 Uiso 1 1 calc R . . . .
C25 C 0.51805(5) 0.17374(7) 0.61593(9) 0.072 Uani 1 1 d . . . . .
H25A H 0.528160 0.161287 0.628217 0.086 Uiso 1 1 calc R . . . .
N31 N 0.47239(5) 0.55601(13) 0.65702(10) 0.125 Uani 1 1 d . . . . .
O33 O 0.68801(4) 0.17452(11) 0.46439(8) 0.151 Uani 1 1 d . . . . .
C280 C 0.36938(6) 0.41515(8) 0.27107(8) 0.075 Uani 1 1 d . . . . .
C63 C 0.63380(5) 0.57306(8) 0.62537(8) 0.073 Uani 1 1 d . . . . .
H63 H 0.634998 0.552171 0.636706 0.087 Uiso 1 1 calc R . . . .
C235 C 0.57081(5) 0.25087(8) 0.41494(8) 0.069 Uani 1 1 d . . . . .
H235 H 0.563201 0.233679 0.403539 0.083 Uiso 1 1 calc R . . . .
N53 N 0.70699(5) 0.31068(11) 0.37311(9) 0.111 Uani 1 1 d . . . . .
H53A H 0.695185 0.301010 0.366866 0.134 Uiso 1 1 calc R . . . .
C279 C 0.38594(6) 0.41558(8) 0.29837(8) 0.079 Uani 1 1 d . . . . .
C17 C 0.70794(5) 0.06983(9) 0.70934(10) 0.083 Uani 1 1 d . . . . .
C283 C 0.41425(6) 0.39730(8) 0.26452(8) 0.076 Uani 1 1 d . . . . .
C101 C 0.52566(5) 0.51035(8) 0.69886(8) 0.071 Uani 1 1 d . . . . .
C207 C 0.64196(6) 0.48454(8) 0.76075(8) 0.082 Uani 1 1 d . . . . .
C49 C 0.56392(5) 0.33717(7) 0.66272(9) 0.076 Uani 1 1 d . . . . .
H49 H 0.574731 0.326256 0.674914 0.091 Uiso 1 1 calc R . . . .
C143 C 0.40506(5) 0.29560(8) 0.47070(9) 0.077 Uani 1 1 d . . . . .
C59 C 0.61283(6) 0.61324(8) 0.59423(8) 0.075 Uani 1 1 d . . . . .
H59 H 0.600028 0.620033 0.584158 0.090 Uiso 1 1 calc R . . . .
C271 C 0.41851(6) 0.39441(8) 0.32308(8) 0.076 Uani 1 1 d . . . . .
N62 N 0.64062(7) 0.47081(10) 0.85683(9) 0.121 Uani 1 1 d . . . . .
C150 C 0.58011(5) 0.12562(8) 0.57780(8) 0.069 Uani 1 1 d . . . . .
C275 C 0.39579(6) 0.35364(7) 0.29157(8) 0.077 Uani 1 1 d . . . . .
C276 C 0.37985(6) 0.34424(8) 0.31505(8) 0.080 Uani 1 1 d . . . . .
C35 C 0.43188(6) 0.04814(8) 0.48261(9) 0.081 Uani 1 1 d . . . . .
H35A H 0.422892 0.046006 0.464491 0.098 Uiso 1 1 calc R . . . .
C16 C 0.70070(5) 0.11651(8) 0.74603(8) 0.070 Uani 1 1 d . . . . .
N74 N 0.64498(5) 0.83289(9) 0.52743(10) 0.101 Uani 1 1 d . . . . .
C52 C 0.51248(5) 0.50411(8) 0.59432(9) 0.078 Uani 1 1 d . . . . .
H52 H 0.504942 0.483737 0.597980 0.093 Uiso 1 1 calc R . . . .
O40 O 0.62348(7) 0.47059(12) 0.86820(8) 0.157 Uani 1 1 d . . . . .
C205 C 0.66462(5) 0.50092(9) 0.65576(10) 0.082 Uani 1 1 d . . . . .
C175 C 0.60774(5) 0.19025(9) 0.46012(10) 0.085 Uani 1 1 d . . . . .
H175 H 0.594472 0.197858 0.452436 0.103 Uiso 1 1 calc R . . . .
C144 C 0.38303(6) 0.29749(8) 0.51493(10) 0.085 Uani 1 1 d . . . . .
C139 C 0.43571(6) 0.28068(9) 0.36480(9) 0.086 Uani 1 1 d . . . . .
H139 H 0.440166 0.282723 0.344434 0.103 Uiso 1 1 calc R . . . .
C132 C 0.51390(5) 0.20080(9) 0.45553(8) 0.077 Uani 1 1 d . . . . .
H132 H 0.512271 0.210554 0.435415 0.093 Uiso 1 1 calc R . . . .
C227 C 0.40279(6) 0.11416(10) 0.57939(9) 0.084 Uani 1 1 d . . . . .
C152 C 0.56547(5) 0.10465(9) 0.62403(9) 0.081 Uani 1 1 d . . . . .
H152 H 0.553554 0.101137 0.635224 0.097 Uiso 1 1 calc R . . . .
N52 N 0.71382(5) 0.25664(12) 0.39117(9) 0.117 Uani 1 1 d . . . . .
H52A H 0.701081 0.252366 0.383956 0.140 Uiso 1 1 calc R . . . .
C131 C 0.53339(5) 0.19115(10) 0.46788(9) 0.082 Uani 1 1 d . . . . .
H131 H 0.545003 0.195282 0.456177 0.098 Uiso 1 1 calc R . . . .
C43 C 0.40545(6) 0.18956(7) 0.40394(8) 0.074 Uani 1 1 d . . . . .
H43 H 0.411216 0.206026 0.418226 0.089 Uiso 1 1 calc R . . . .
N13 N 0.37697(7) 0.18831(9) 0.32744(8) 0.119 Uani 1 1 d . . . . .
C121 C 0.61114(6) 0.27508(8) 0.27346(8) 0.081 Uani 1 1 d . . . . .
C94 C 0.58889(7) 0.42024(9) 0.76287(8) 0.098 Uani 1 1 d . . . . .
C92 C 0.62729(6) 0.35318(8) 0.62151(8) 0.083 Uani 1 1 d . . . . .
H92 H 0.629306 0.360296 0.600959 0.099 Uiso 1 1 calc R . . . .
C112 C 0.64825(6) 0.26751(8) 0.50259(8) 0.082 Uani 1 1 d . . . . .
H112 H 0.650242 0.244067 0.508158 0.098 Uiso 1 1 calc R . . . .
C41 C 0.38786(7) 0.17626(9) 0.35589(8) 0.086 Uani 1 1 d . . . . .
C55 C 0.53341(6) 0.56428(8) 0.58522(9) 0.082 Uani 1 1 d . . . . .
H55 H 0.540366 0.585459 0.582616 0.098 Uiso 1 1 calc R . . . .
C151 C 0.56367(6) 0.12001(10) 0.59541(9) 0.084 Uani 1 1 d . . . . .
H151 H 0.550354 0.127085 0.587440 0.101 Uiso 1 1 calc R . . . .
C174 C 0.62477(5) 0.19774(9) 0.44400(9) 0.076 Uani 1 1 d . . . . .
H174 H 0.622928 0.209751 0.424921 0.092 Uiso 1 1 calc R . . . .
C200 C 0.65803(5) 0.49181(10) 0.62527(9) 0.086 Uani 1 1 d . . . . .
C232 C 0.40517(6) 0.09400(9) 0.55397(9) 0.083 Uani 1 1 d . . . . .
H232 H 0.408091 0.104683 0.535030 0.100 Uiso 1 1 calc R . . . .
O39 O 0.65612(7) 0.46812(11) 0.87251(8) 0.156 Uani 1 1 d . . . . .
C39 C 0.39758(6) 0.13078(8) 0.39059(8) 0.078 Uani 1 1 d . . . . .
H39 H 0.398067 0.106942 0.395336 0.094 Uiso 1 1 calc R . . . .
C141 C 0.41213(6) 0.29589(9) 0.40322(10) 0.084 Uani 1 1 d . . . . .
H141 H 0.400236 0.308129 0.408665 0.101 Uiso 1 1 calc R . . . .
C105 C 0.50969(5) 0.54957(9) 0.66184(9) 0.081 Uani 1 1 d . . . . .
H105 H 0.510664 0.565968 0.645752 0.098 Uiso 1 1 calc R . . . .
C99 C 0.57420(6) 0.44579(8) 0.76760(8) 0.085 Uani 1 1 d . . . . .
C18 C 0.70715(6) 0.01578(9) 0.67954(11) 0.090 Uani 1 1 d . . . . .
C69 C 0.65288(7) 0.14363(8) 0.58710(9) 0.090 Uani 1 1 d . . . . .
H69 H 0.656135 0.127703 0.571532 0.108 Uiso 1 1 calc R . . . .
O7 O 0.37017(7) 0.16552(8) 0.30877(8) 0.163 Uani 1 1 d . . . . .
C32 C 0.45659(6) 0.05379(8) 0.53608(10) 0.083 Uani 1 1 d . . . . .
H32A H 0.464389 0.055237 0.555385 0.100 Uiso 1 1 calc R . . . .
C140 C 0.41892(6) 0.29904(10) 0.37373(10) 0.088 Uani 1 1 d . . . . .
H140 H 0.411887 0.314125 0.359370 0.106 Uiso 1 1 calc R . . . .
C272 C 0.43848(6) 0.37464(9) 0.32253(9) 0.089 Uani 1 1 d . . . . .
C23 C 0.69452(6) -0.01257(9) 0.67105(10) 0.088 Uani 1 1 d . . . . .
H23A H 0.680613 -0.012744 0.676607 0.106 Uiso 1 1 calc R . . . .
C245 C 0.62322(7) 0.16822(9) 0.30843(9) 0.092 Uani 1 1 d . . . . .
O46 O 0.66116(6) 0.13167(8) 0.30617(11) 0.180 Uani 1 1 d . . . . .
C277 C 0.37489(7) 0.30536(9) 0.31209(10) 0.092 Uani 1 1 d . . . . .
C225 C 0.40445(5) 0.23694(11) 0.60566(9) 0.091 Uani 1 1 d . . . . .
N76 N 0.56246(7) 0.60576(8) 0.48897(9) 0.126 Uani 1 1 d . . . . .
C226 C 0.40391(6) 0.17453(10) 0.59893(9) 0.087 Uani 1 1 d . . . . .
C60 C 0.63011(6) 0.63320(9) 0.59279(10) 0.087 Uani 1 1 d . . . . .
H60 H 0.628991 0.654758 0.582505 0.104 Uiso 1 1 calc R . . . .
O19 O 0.45522(5) 0.54681(16) 0.66502(10) 0.176 Uani 1 1 d . . . . .
C68 C 0.65029(7) 0.17797(8) 0.58007(8) 0.095 Uani 1 1 d . . . . .
H68 H 0.652114 0.185507 0.559576 0.113 Uiso 1 1 calc R . . . .
N77 N 0.58186(7) 0.42647(9) 0.41564(8) 0.121 Uani 1 1 d . . . . .
C12 C 0.69192(6) 0.17003(10) 0.76988(9) 0.085 Uani 1 1 d . . . . .
H12A H 0.682408 0.188173 0.772551 0.102 Uiso 1 1 calc R . . . .
C9 C 0.58499(6) 0.17712(8) 0.67515(10) 0.090 Uani 1 1 d . . . . .
H9A H 0.573774 0.164427 0.665672 0.108 Uiso 1 1 calc R . . . .
C240 C 0.60567(7) 0.18242(10) 0.32129(9) 0.093 Uani 1 1 d . . . . .
C54 C 0.51322(7) 0.56113(9) 0.57424(11) 0.101 Uani 1 1 d . . . . .
H54 H 0.506485 0.579810 0.563651 0.121 Uiso 1 1 calc R . . . .
C281 C 0.34828(6) 0.42295(9) 0.28320(9) 0.087 Uani 1 1 d . . . . .
C40 C 0.38793(7) 0.14182(9) 0.36325(9) 0.088 Uani 1 1 d . . . . .
H40 H 0.381299 0.125727 0.349408 0.106 Uiso 1 1 calc R . . . .
C81 C 0.59759(7) -0.04279(9) 0.70037(13) 0.107 Uani 1 1 d . . . . .
C172 C 0.64647(5) 0.17042(10) 0.48257(9) 0.086 Uani 1 1 d . . . . .
H172 H 0.659832 0.163498 0.490472 0.103 Uiso 1 1 calc R . . . .
C284 C 0.42466(7) 0.43240(9) 0.26402(8) 0.085 Uani 1 1 d . . . . .
C53 C 0.50268(6) 0.53107(9) 0.57847(10) 0.090 Uani 1 1 d . . . . .
H53 H 0.488747 0.528786 0.570570 0.107 Uiso 1 1 calc R . . . .
C8 C 0.60178(6) 0.15978(8) 0.68824(11) 0.097 Uani 1 1 d . . . . .
H8 H 0.601944 0.135377 0.687392 0.117 Uiso 1 1 calc R . . . .
C42 C 0.39614(7) 0.20020(8) 0.37655(9) 0.089 Uani 1 1 d . . . . .
H42 H 0.395362 0.224001 0.371705 0.107 Uiso 1 1 calc R . . . .
C74 C 0.65942(7) 0.00710(9) 0.61278(10) 0.096 Uani 1 1 d . . . . .
C171 C 0.62946(5) 0.16255(10) 0.49891(8) 0.078 Uani 1 1 d . . . . .
H171 H 0.631395 0.150788 0.518101 0.094 Uiso 1 1 calc R . . . .
C102 C 0.50623(5) 0.50047(11) 0.70842(9) 0.090 Uani 1 1 d . . . . .
H102 H 0.505183 0.483728 0.724201 0.108 Uiso 1 1 calc R . . . .
C34 C 0.43904(6) 0.01922(9) 0.49742(11) 0.096 Uani 1 1 d . . . . .
H34A H 0.435078 -0.002707 0.489399 0.115 Uiso 1 1 calc R . . . .
O11 O 0.66542(6) 0.66977(9) 0.58716(13) 0.177 Uani 1 1 d . . . . .
C79 C 0.65027(7) -0.02140(8) 0.62612(10) 0.101 Uani 1 1 d . . . . .
C104 C 0.49016(6) 0.53989(11) 0.67194(10) 0.094 Uani 1 1 d . . . . .
C33 C 0.45166(7) 0.02130(9) 0.52327(11) 0.097 Uani 1 1 d . . . . .
H33A H 0.457210 0.001024 0.532802 0.117 Uiso 1 1 calc R . . . .
C118 C 0.63843(7) 0.39867(8) 0.31507(9) 0.087 Uani 1 1 d . . . . .
H118 H 0.635053 0.394888 0.293665 0.105 Uiso 1 1 calc R . . . .
C98 C 0.56700(7) 0.45004(10) 0.79693(8) 0.099 Uani 1 1 d . . . . .
H98 H 0.557213 0.467581 0.800259 0.119 Uiso 1 1 calc R . . . .
C61 C 0.64874(6) 0.62319(10) 0.60556(11) 0.095 Uani 1 1 d . . . . .
C149 C 0.37944(6) 0.28135(11) 0.54257(11) 0.097 Uani 1 1 d . . . . .
H149 H 0.387387 0.261789 0.548945 0.116 Uiso 1 1 calc R . . . .
N78 N 0.500000 0.37823(13) 0.750000 0.129 Uani 1 2 d S T P . .
C285 C 0.43260(7) 0.43874(9) 0.23125(9) 0.086 Uani 1 1 d . . . . .
O24 O 0.58309(9) 0.18458(11) 0.20319(10) 0.200 Uani 1 1 d . . . . .
C115 C 0.64820(7) 0.41055(8) 0.37680(9) 0.086 Uani 1 1 d . . . . .
H115 H 0.652048 0.414907 0.397980 0.103 Uiso 1 1 calc R . . . .
C273 C 0.45073(6) 0.37866(9) 0.35407(9) 0.091 Uani 1 1 d . . . . .
C122 C 0.59304(7) 0.28848(10) 0.25947(9) 0.094 Uani 1 1 d . . . . .
H122 H 0.588451 0.310854 0.264524 0.113 Uiso 1 1 calc R . . . .
C80 C 0.62224(7) -0.03649(8) 0.66011(11) 0.102 Uani 1 1 d . . . . .
C157 C 0.57288(6) 0.05559(12) 0.74201(10) 0.095 Uani 1 1 d . . . . .
N36 N 0.57613(9) 0.21537(12) 0.20798(10) 0.171 Uani 1 1 d . . . . .
C212 C 0.62264(7) 0.48295(10) 0.77463(9) 0.092 Uani 1 1 d . . . . .
H212 H 0.610015 0.484913 0.762355 0.110 Uiso 1 1 calc R . . . .
C15 C 0.71978(6) 0.11748(10) 0.76194(10) 0.088 Uani 1 1 d . . . . .
H15A H 0.729432 0.099527 0.759342 0.106 Uiso 1 1 calc R . . . .
C220 C 0.41763(6) 0.26502(12) 0.60176(10) 0.111 Uani 1 1 d . . . . .
C154 C 0.60123(5) 0.09822(13) 0.61807(9) 0.098 Uani 1 1 d . . . . .
H154 H 0.614378 0.089523 0.625181 0.118 Uiso 1 1 calc R . . . .
C117 C 0.64157(8) 0.43157(9) 0.32591(9) 0.103 Uani 1 1 d . . . . .
H117 H 0.640818 0.450241 0.311746 0.123 Uiso 1 1 calc R . . . .
C210 C 0.64078(8) 0.47565(10) 0.82382(10) 0.104 Uani 1 1 d . . . . .
C286 C 0.41482(7) 0.44338(12) 0.20636(9) 0.099 Uani 1 1 d . . . . .
O23 O 0.56030(8) 0.22742(13) 0.19653(10) 0.239 Uani 1 1 d . . . . .
C145 C 0.37075(6) 0.32590(10) 0.50502(12) 0.099 Uani 1 1 d . . . . .
H145 H 0.372677 0.336808 0.485808 0.119 Uiso 1 1 calc R . . . .
C103 C 0.48883(6) 0.51536(12) 0.69460(10) 0.103 Uani 1 1 d . . . . .
H103 H 0.475655 0.508631 0.700770 0.123 Uiso 1 1 calc R . . . .
O15 O 0.54258(6) -0.11376(10) 0.73822(15) 0.196 Uani 1 1 d . . . . .
N67 N 0.39741(8) 0.00561(10) 0.58232(12) 0.160 Uani 1 1 d . . . . .
C274 C 0.47205(7) 0.36126(10) 0.35400(13) 0.109 Uani 1 1 d . . . . .
C155 C 0.59901(5) 0.11437(12) 0.58983(9) 0.093 Uani 1 1 d . . . . .
H155 H 0.610824 0.117817 0.578387 0.112 Uiso 1 1 calc R . . . .
N18 N 0.66756(7) 0.64480(10) 0.60374(13) 0.146 Uani 1 1 d . . . . .
C209 C 0.65923(8) 0.47884(11) 0.81088(10) 0.110 Uani 1 1 d . . . . .
H209 H 0.671732 0.477611 0.823541 0.132 Uiso 1 1 calc R . . . .
C62 C 0.65097(6) 0.59327(9) 0.62346(11) 0.095 Uani 1 1 d . . . . .
H62 H 0.663815 0.587247 0.633831 0.114 Uiso 1 1 calc R . . . .
C208 C 0.65982(7) 0.48389(10) 0.77921(11) 0.099 Uani 1 1 d . . . . .
H208 H 0.672702 0.486906 0.770373 0.119 Uiso 1 1 calc R . . . .
C282 C 0.33185(7) 0.42699(11) 0.25664(10) 0.097 Uani 1 1 d . . . . .
C78 C 0.65372(8) -0.05328(10) 0.61344(11) 0.116 Uani 1 1 d . . . . .
H78 H 0.647241 -0.072852 0.621632 0.139 Uiso 1 1 calc R . . . .
C116 C 0.64570(8) 0.43782(9) 0.35635(10) 0.107 Uani 1 1 d . . . . .
H116 H 0.646873 0.460794 0.363687 0.128 Uiso 1 1 calc R . . . .
C201 C 0.67130(6) 0.49884(13) 0.60223(12) 0.124 Uani 1 1 d . . . . .
H201 H 0.667256 0.492803 0.581456 0.149 Uiso 1 1 calc R . . . .
C126 C 0.61777(9) 0.24235(10) 0.26652(9) 0.108 Uani 1 1 d . . . . .
H126 H 0.630051 0.233551 0.276741 0.130 Uiso 1 1 calc R . . . .
C162 C 0.58450(7) 0.05049(13) 0.76995(11) 0.107 Uani 1 1 d . . . . .
C204 C 0.68329(6) 0.51811(11) 0.66145(12) 0.105 Uani 1 1 d . . . . .
H204 H 0.687303 0.525965 0.681719 0.126 Uiso 1 1 calc R . . . .
C263 C 0.63364(7) 0.80067(11) 0.53690(14) 0.111 Uani 1 1 d . . . . .
C255 C 0.62930(7) 0.86255(11) 0.52747(13) 0.108 Uani 1 1 d . . . . .
C211 C 0.62267(8) 0.47855(11) 0.80590(9) 0.104 Uani 1 1 d . . . . .
H211 H 0.609909 0.477488 0.815391 0.124 Uiso 1 1 calc R . . . .
C164 C 0.65300(7) 0.07762(15) 0.81634(10) 0.116 Uani 1 1 d . . . . .
C123 C 0.58161(8) 0.26800(12) 0.23753(10) 0.116 Uani 1 1 d . . . . .
H123 H 0.569229 0.276403 0.227267 0.139 Uiso 1 1 calc R . . . .
C184 C 0.70874(7) 0.34584(14) 0.36670(14) 0.123 Uani 1 1 d . . . . .
N71 N 0.67746(6) 0.17950(9) 0.32509(12) 0.146 Uani 1 1 d . . . . .
H71A H 0.675380 0.198717 0.335142 0.175 Uiso 1 1 calc R . . . .
N51 N 0.69227(5) 0.20566(13) 0.42019(10) 0.156 Uani 1 1 d . . . . .
H51 H 0.685685 0.218410 0.405952 0.187 Uiso 1 1 calc R . . . .
O44 O 0.39889(10) -0.01097(11) 0.55936(12) 0.223 Uani 1 1 d . . . . .
C224 C 0.38974(6) 0.23923(12) 0.62765(10) 0.106 Uani 1 1 d . . . . .
H224 H 0.380623 0.220447 0.629963 0.127 Uiso 1 1 calc R . . . .
C22 C 0.70177(7) -0.04004(10) 0.65492(13) 0.108 Uani 1 1 d . . . . .
H22A H 0.693053 -0.058805 0.648837 0.129 Uiso 1 1 calc R . . . .
C13 C 0.71109(6) 0.17074(10) 0.78586(10) 0.095 Uani 1 1 d . . . . .
H13 H 0.714712 0.189132 0.799585 0.114 Uiso 1 1 calc R . . . .
C176 C 0.68064(6) 0.19178(14) 0.44264(11) 0.114 Uani 1 1 d . . . . .
C75 C 0.67182(8) 0.00306(9) 0.58824(10) 0.104 Uani 1 1 d . . . . .
H75 H 0.678196 0.022410 0.579494 0.124 Uiso 1 1 calc R . . . .
C163 C 0.61729(7) 0.06608(13) 0.79807(12) 0.121 Uani 1 1 d . . . . .
C246 C 0.66060(8) 0.16062(11) 0.31662(14) 0.137 Uani 1 1 d . . . . .
C169 C 0.67289(7) 0.08402(13) 0.80687(11) 0.107 Uani 1 1 d . . . . .
H169 H 0.675397 0.082516 0.785564 0.128 Uiso 1 1 calc R . . . .
O4 O 0.71855(6) -0.09305(9) 0.62515(12) 0.183 Uani 1 1 d . . . . .
C228 C 0.39812(8) 0.09765(12) 0.60711(11) 0.113 Uani 1 1 d . . . . .
H228 H 0.396327 0.110580 0.625336 0.135 Uiso 1 1 calc R . . . .
C14 C 0.72491(7) 0.14445(12) 0.78164(10) 0.102 Uani 1 1 d . . . . .
H14A H 0.738128 0.144938 0.792446 0.123 Uiso 1 1 calc R . . . .
C146 C 0.35596(7) 0.33743(12) 0.52378(14) 0.123 Uani 1 1 d . . . . .
H146 H 0.348051 0.357177 0.517834 0.148 Uiso 1 1 calc R . . . .
C124 C 0.58879(9) 0.23566(11) 0.23136(10) 0.124 Uani 1 1 d . . . . .
C158 C 0.55177(6) 0.05000(14) 0.74037(12) 0.113 Uani 1 1 d . . . . .
H158 H 0.543879 0.053007 0.721298 0.136 Uiso 1 1 calc R . . . .
C295 C 0.55532(8) 0.62671(11) 0.52161(11) 0.113 Uani 1 1 d . . . . .
C244 C 0.61964(9) 0.14572(10) 0.28353(12) 0.124 Uani 1 1 d . . . . .
H244 H 0.631262 0.136841 0.273952 0.149 Uiso 1 1 calc R . . . .
C97 C 0.57372(10) 0.42963(12) 0.82068(10) 0.144 Uani 1 1 d . . . . .
H97 H 0.568236 0.432332 0.840322 0.172 Uiso 1 1 calc R . . . .
C230 C 0.39868(9) 0.04294(12) 0.58174(12) 0.128 Uani 1 1 d . . . . .
N26 N 0.54943(7) -0.08654(12) 0.7489(2) 0.221 Uani 1 1 d . . . . .
C229 C 0.39622(9) 0.06241(12) 0.60713(13) 0.132 Uani 1 1 d . . . . .
H229 H 0.393049 0.051272 0.625743 0.159 Uiso 1 1 calc R . . . .
O43 O 0.39290(10) -0.00667(11) 0.60886(12) 0.220 Uani 1 1 d . . . . .
C148 C 0.36421(8) 0.29359(13) 0.56120(13) 0.123 Uani 1 1 d . . . . .
H148 H 0.362027 0.283233 0.580570 0.147 Uiso 1 1 calc R . . . .
C231 C 0.40349(7) 0.05928(10) 0.55495(11) 0.102 Uani 1 1 d . . . . .
H231 H 0.405648 0.046098 0.536998 0.122 Uiso 1 1 calc R . . . .
C183 C 0.72075(6) 0.29030(18) 0.38728(12) 0.130 Uani 1 1 d . . . . .
C77 C 0.66597(10) -0.05753(10) 0.58982(14) 0.149 Uani 1 1 d . . . . .
H77 H 0.668464 -0.080009 0.582361 0.178 Uiso 1 1 calc R . . . .
N86 N 0.55419(10) 0.48866(13) 0.48268(12) 0.171 Uani 1 1 d . . . . .
C319 C 0.50352(8) 0.40113(11) 0.77819(12) 0.116 Uani 1 1 d . . . . .
O34 O 0.73845(5) 0.29887(16) 0.39623(12) 0.197 Uani 1 1 d . . . . .
C125 C 0.60664(9) 0.22214(13) 0.24471(10) 0.128 Uani 1 1 d . . . . .
H125 H 0.611282 0.199899 0.239354 0.153 Uiso 1 1 calc R . . . .
O12 O 0.68341(6) 0.63690(12) 0.61768(15) 0.224 Uani 1 1 d . . . . .
C304 C 0.58651(10) 0.37199(14) 0.38390(14) 0.138 Uani 1 1 d . . . . .
C203 C 0.69587(7) 0.52368(15) 0.63781(14) 0.134 Uani 1 1 d . . . . .
H203 H 0.708908 0.534381 0.642016 0.161 Uiso 1 1 calc R . . . .
C161 C 0.57512(8) 0.03915(16) 0.79514(13) 0.145 Uani 1 1 d . . . . .
H161 H 0.583247 0.034039 0.813607 0.174 Uiso 1 1 calc R . . . .
C84 C 0.56589(8) -0.07097(12) 0.73079(18) 0.144 Uani 1 1 d . . . . .
C147 C 0.35244(8) 0.32133(14) 0.55038(15) 0.132 Uani 1 1 d . . . . .
C278 C 0.35848(11) 0.29639(14) 0.33476(17) 0.154 Uani 1 1 d . . . . .
C259 C 0.66369(6) 0.83940(11) 0.55012(12) 0.100 Uani 1 1 d . . . . .
C241 C 0.58587(8) 0.17212(12) 0.31015(12) 0.116 Uani 1 1 d . . . . .
H241 H 0.574041 0.180741 0.319366 0.139 Uiso 1 1 calc R . . . .
C256 C 0.63782(8) 0.89698(12) 0.51768(16) 0.133 Uani 1 1 d . . . . .
C21 C 0.72206(8) -0.03922(11) 0.64798(14) 0.131 Uani 1 1 d . . . . .
C76 C 0.67481(10) -0.03000(11) 0.57652(13) 0.139 Uani 1 1 d . . . . .
H76 H 0.682983 -0.033186 0.559358 0.167 Uiso 1 1 calc R . . . .
C243 C 0.60137(9) 0.13616(13) 0.27262(12) 0.138 Uani 1 1 d . . . . .
H243 H 0.600079 0.120329 0.255906 0.165 Uiso 1 1 calc R . . . .
N8 N 0.72960(7) -0.06915(11) 0.63104(16) 0.186 Uani 1 1 d . . . . .
N44 N 0.33605(8) 0.33271(16) 0.56870(15) 0.181 Uani 1 1 d . . . . .
C264 C 0.64612(9) 0.76711(13) 0.53390(15) 0.126 Uani 1 1 d . . . . .
C82 C 0.58988(8) -0.07586(12) 0.69454(17) 0.144 Uani 1 1 d . . . . .
H82 H 0.595437 -0.089716 0.679060 0.173 Uiso 1 1 calc R . . . .
C83 C 0.57397(7) -0.08849(12) 0.71158(17) 0.149 Uani 1 1 d . . . . .
H83 H 0.569305 -0.111397 0.708099 0.179 Uiso 1 1 calc R . . . .
C299 C 0.54042(11) 0.59434(15) 0.47301(15) 0.157 Uani 1 1 d . . . . .
C297 C 0.53312(10) 0.66423(13) 0.55354(18) 0.172 Uani 1 1 d . . . . .
C260 C 0.65828(8) 0.84550(12) 0.58296(13) 0.117 Uani 1 1 d . . . . .
C267 C 0.65410(8) 0.82944(16) 0.49557(13) 0.124 Uani 1 1 d . . . . .
C19 C 0.72730(7) 0.01495(11) 0.67147(14) 0.122 Uani 1 1 d . . . . .
H19 H 0.736183 0.033686 0.676962 0.147 Uiso 1 1 calc R . . . .
C346 C 0.40778(14) 0.15702(14) 0.71772(12) 0.169 Uani 1 1 d . . . . .
C202 C 0.68996(8) 0.51416(16) 0.60864(13) 0.146 Uani 1 1 d . . . . .
H202 H 0.698853 0.518156 0.592471 0.175 Uiso 1 1 calc R . . . .
O27 O 0.32595(8) 0.35813(14) 0.55932(15) 0.229 Uani 1 1 d . . . . .
C95 C 0.59615(11) 0.40063(11) 0.78805(10) 0.167 Uani 1 1 d . . . . .
H95 H 0.606606 0.383965 0.785539 0.201 Uiso 1 1 calc R . . . .
C160 C 0.55345(8) 0.03481(19) 0.79435(13) 0.153 Uani 1 1 d . . . . .
H160 H 0.546948 0.028504 0.812511 0.184 Uiso 1 1 calc R . . . .
O28 O 0.33286(8) 0.31860(18) 0.59140(14) 0.273 Uani 1 1 d . . . . .
C268 C 0.63703(9) 0.82147(19) 0.47000(14) 0.141 Uani 1 1 d . . . . .
C189 C 0.69331(7) 0.36083(14) 0.34851(14) 0.127 Uani 1 1 d . . . . .
H189 H 0.682143 0.347144 0.340238 0.153 Uiso 1 1 calc R . . . .
C223 C 0.38804(8) 0.26694(16) 0.64559(14) 0.153 Uani 1 1 d . . . . .
H223 H 0.377479 0.267798 0.659727 0.184 Uiso 1 1 calc R . . . .
C428 C 0.55689(10) 0.48172(13) 0.50851(13) 0.154 Uani 1 1 d . . . . .
C265 C 0.63940(10) 0.74112(14) 0.55910(16) 0.147 Uani 1 1 d . . . . .
C221 C 0.41683(8) 0.29192(14) 0.62200(13) 0.159 Uani 1 1 d . . . . .
H221 H 0.426870 0.309645 0.621519 0.191 Uiso 1 1 calc R . . . .
N54 N 0.71063(8) 0.45214(13) 0.3450(2) 0.264 Uani 1 1 d . . . . .
C320 C 0.51088(9) 0.38187(13) 0.80805(13) 0.127 Uani 1 1 d . . . . .
C305 C 0.58474(11) 0.35825(17) 0.35111(16) 0.159 Uani 1 1 d . . . . .
C288 C 0.57588(10) 0.61636(15) 0.44281(14) 0.144 Uani 1 1 d . . . . .
C185 C 0.72619(8) 0.36630(18) 0.37801(19) 0.171 Uani 1 1 d . . . . .
H185 H 0.737573 0.356544 0.389837 0.205 Uiso 1 1 calc R . . . .
C159 C 0.54197(8) 0.03985(18) 0.76697(14) 0.145 Uani 1 1 d . . . . .
H159 H 0.527445 0.036497 0.765945 0.174 Uiso 1 1 calc R . . . .
C182 C 0.72457(7) 0.2289(2) 0.40509(15) 0.174 Uani 1 1 d . . . . .
N80 N 0.42843(11) 0.17266(19) 0.71531(14) 0.207 Uani 1 1 d . . . . .
C261 C 0.67846(9) 0.84755(14) 0.60302(15) 0.143 Uani 1 1 d . . . . .
O3 O 0.74735(8) -0.06610(12) 0.62196(17) 0.304 Uani 1 1 d . . . . .
C242 C 0.58363(10) 0.14890(14) 0.28519(14) 0.151 Uani 1 1 d . . . . .
H242 H 0.570304 0.142031 0.277074 0.181 Uiso 1 1 calc R . . . .
C188 C 0.69362(7) 0.39570(13) 0.34188(18) 0.164 Uani 1 1 d . . . . .
H188 H 0.682297 0.406055 0.330368 0.197 Uiso 1 1 calc R . . . .
C86 C 0.58990(9) -0.02580(11) 0.72421(16) 0.147 Uani 1 1 d . . . . .
H86 H 0.595155 -0.003837 0.730243 0.177 Uiso 1 1 calc R . . . .
C312 C 0.58001(9) 0.48820(14) 0.39498(13) 0.135 Uani 1 1 d . . . . .
N81 N 0.67707(10) 0.37487(14) 0.7543(2) 0.199 Uani 1 1 d . . . . .
C321 C 0.51195(10) 0.40849(14) 0.83504(14) 0.140 Uani 1 1 d . . . . .
C20 C 0.73485(9) -0.01250(14) 0.65557(18) 0.161 Uani 1 1 d . . . . .
H20 H 0.748762 -0.012716 0.650031 0.193 Uiso 1 1 calc R . . . .
C296 C 0.54095(12) 0.65852(18) 0.52193(18) 0.188 Uani 1 1 d . . . . .
C257 C 0.62222(9) 0.92495(13) 0.52694(18) 0.148 Uani 1 1 d . . . . .
C96 C 0.58843(11) 0.40498(13) 0.81662(11) 0.185 Uani 1 1 d . . . . .
H96 H 0.593280 0.390943 0.833514 0.222 Uiso 1 1 calc R . . . .
C186 C 0.72544(9) 0.40003(17) 0.3708(2) 0.190 Uani 1 1 d . . . . .
H186 H 0.736143 0.414509 0.379359 0.228 Uiso 1 1 calc R . . . .
C303 C 0.58082(10) 0.40884(16) 0.38367(13) 0.141 Uani 1 1 d . . . . .
N82 N 0.45419(9) 0.02529(16) 0.37968(18) 0.226 Uani 1 1 d D . . . .
C307 C 0.56763(13) 0.40267(17) 0.43874(16) 0.179 Uani 1 1 d . . . . .
C168 C 0.68816(8) 0.09212(18) 0.82724(13) 0.137 Uani 1 1 d . . . . .
H168 H 0.701317 0.097667 0.820230 0.164 Uiso 1 1 calc R . . . .
C315 C 0.60333(11) 0.4290(2) 0.42894(19) 0.210 Uani 1 1 d . . . . .
C309 C 0.52951(12) 0.37412(16) 0.44441(17) 0.186 Uani 1 1 d D . . . .
C291 C 0.57373(10) 0.57550(15) 0.49961(14) 0.141 Uani 1 1 d . . . . .
C311 C 0.57005(10) 0.45976(13) 0.41302(14) 0.145 Uani 1 1 d . . . . .
C322 C 0.52227(10) 0.3904(2) 0.86604(15) 0.163 Uani 1 1 d . . . . .
O32 O 0.71948(8) 0.1075(3) 0.87136(14) 0.352 Uani 1 1 d . . . . .
C348 C 0.37140(15) 0.15769(17) 0.69625(16) 0.209 Uani 1 1 d . . . . .
C222 C 0.40136(10) 0.29412(18) 0.64380(14) 0.196 Uani 1 1 d . . . . .
H222 H 0.400314 0.313754 0.656648 0.236 Uiso 1 1 calc R . . . .
C323 C 0.48088(9) 0.35539(13) 0.75435(16) 0.150 Uani 1 1 d D . . . .
C165 C 0.64973(10) 0.0787(3) 0.84830(13) 0.193 Uani 1 1 d . . . . .
H165 H 0.636509 0.074198 0.855598 0.231 Uiso 1 1 calc R . . . .
C287 C 0.57053(15) 0.63293(16) 0.47181(15) 0.208 Uani 1 1 d . . . . .
C306 C 0.58568(12) 0.32238(17) 0.34708(17) 0.167 Uani 1 1 d . . . . .
C324 C 0.46145(9) 0.37556(18) 0.76104(18) 0.161 Uani 1 1 d D . . . .
N49 N 0.70354(11) 0.1029(3) 0.87963(13) 0.290 Uani 1 1 d . . . . .
C262 C 0.67314(12) 0.8530(2) 0.63839(16) 0.170 Uani 1 1 d . . . . .
C292 C 0.59558(9) 0.5812(3) 0.50939(15) 0.193 Uani 1 1 d . . . . .
C187 C 0.70993(9) 0.41469(18) 0.3518(3) 0.196 Uani 1 1 d . . . . .
C362 C 0.66734(11) 0.39326(18) 0.7283(2) 0.189 Uani 1 1 d . . . . .
C327 C 0.35049(15) 0.02617(17) 0.20577(18) 0.226 Uani 1 1 d . . . . .
C247 C 0.69855(9) 0.17142(14) 0.31935(19) 0.180 Uani 1 1 d . . . . .
C266 C 0.64852(14) 0.74997(19) 0.59082(17) 0.174 Uani 1 1 d . . . . .
C329 C 0.38520(17) 0.0329(2) 0.1891(2) 0.233 Uani 1 1 d . . . . .
C85 C 0.57478(12) -0.04032(13) 0.7392(2) 0.172 Uani 1 1 d . . . . .
H85 H 0.570003 -0.028695 0.756666 0.206 Uiso 1 1 calc R . . . .
C316 C 0.60546(14) 0.44687(16) 0.45764(19) 0.197 Uani 1 1 d . . . . .
C300 C 0.52604(12) 0.5758(2) 0.4898(2) 0.199 Uani 1 1 d . . . . .
C177 C 0.71342(7) 0.2014(2) 0.41789(16) 0.223 Uani 1 1 d . . . . .
N72 N 0.76052(10) 0.1533(2) 0.3022(3) 0.336 Uani 1 1 d . . . . .
C293 C 0.60493(11) 0.5475(3) 0.52341(19) 0.233 Uani 1 1 d . . . . .
C325 C 0.44270(12) 0.3501(2) 0.75517(17) 0.203 Uani 1 1 d . . . . .
C167 C 0.68530(10) 0.0927(3) 0.85900(13) 0.181 Uani 1 1 d . . . . .
O31 O 0.69952(10) 0.1016(4) 0.90756(13) 0.365 Uani 1 1 d . . . . .
C269 C 0.64797(13) 0.8138(3) 0.4383(2) 0.198 Uani 1 1 d . . . . .
C378 C 0.43141(12) 0.0182(2) 0.3800(2) 0.205 Uani 1 1 d . . . . .
O48 O 0.77319(9) 0.1711(2) 0.3140(2) 0.301 Uani 1 1 d . . . . .
C289 C 0.59170(13) 0.64126(19) 0.42747(18) 0.184 Uani 1 1 d . . . . .
N79 N 0.33063(17) 0.0307(2) 0.2118(2) 0.331 Uani 1 1 d . . . . .
C364 C 0.67123(12) 0.40807(18) 0.6698(2) 0.202 Uani 1 1 d . . . . .
C358 C 0.69836(11) 0.38668(19) 0.7656(2) 0.196 Uani 1 1 d . . . . .
C347 C 0.39124(12) 0.1789(2) 0.6974(2) 0.205 Uani 1 1 d . . . . .
C166 C 0.66645(12) 0.0864(3) 0.86848(16) 0.217 Uani 1 1 d . . . . .
H166 H 0.664502 0.087259 0.890004 0.261 Uiso 1 1 calc R . . . .
C181 C 0.74631(9) 0.2248(3) 0.40287(19) 0.246 Uani 1 1 d . . . . .
H181 H 0.754144 0.241482 0.392794 0.296 Uiso 1 1 calc R . . . .
O35 O 0.72623(8) 0.46762(15) 0.3545(3) 0.307 Uani 1 1 d . . . . .
C314 C 0.54847(16) 0.5264(2) 0.3906(3) 0.242 Uani 1 1 d . . . . .
C258 C 0.62896(11) 0.96129(16) 0.5164(3) 0.233 Uani 1 1 d . . . . .
C349 C 0.35144(11) 0.1733(3) 0.6760(2) 0.268 Uani 1 1 d . . . . .
C252 C 0.71357(9) 0.19083(18) 0.3328(2) 0.248 Uani 1 1 d . . . . .
H252 H 0.709809 0.209140 0.345794 0.298 Uiso 1 1 calc R . . . .
C317 C 0.62839(17) 0.4498(2) 0.4698(2) 0.245 Uani 1 1 d . . . . .
C363 C 0.67868(15) 0.3833(3) 0.6968(3) 0.237 Uani 1 1 d . . . . .
C313 C 0.57071(18) 0.52299(18) 0.3994(2) 0.215 Uani 1 1 d . . . . .
C366 C 0.66181(10) 0.38121(19) 0.7854(3) 0.322 Uani 1 1 d . . . . .
C380 C 0.40207(19) -0.0054(4) 0.4034(3) 0.263 Uani 1 1 d . . . . .
C290 C 0.59798(16) 0.6243(2) 0.39587(16) 0.232 Uani 1 1 d . . . . .
C270 C 0.65401(14) 0.8468(3) 0.4243(2) 0.215 Uani 1 1 d . . . . .
C429 C 0.55829(14) 0.4765(3) 0.54081(16) 0.226 Uani 1 1 d . . . . .
C328 C 0.3651(2) 0.0504(4) 0.1967(4) 0.311 Uani 1 1 d . . . . .
C301 C 0.50876(13) 0.5624(3) 0.4671(2) 0.326 Uani 1 1 d . . . . .
C250 C 0.73836(12) 0.1576(2) 0.3082(3) 0.271 Uani 1 1 d . . . . .
C354 C 0.4385(2) 0.1546(3) 0.7449(2) 0.290 Uani 1 1 d . . . . .
O47 O 0.76407(11) 0.1296(2) 0.2838(3) 0.458 Uani 1 1 d . . . . .
C342 C 0.42694(12) 0.2056(2) 0.7126(2) 0.273 Uani 1 1 d . . . . .
C251 C 0.73454(11) 0.1856(2) 0.3287(3) 0.286 Uani 1 1 d . . . . .
H251 H 0.745208 0.199223 0.338585 0.343 Uiso 1 1 calc R . . . .
C379 C 0.4213(2) 0.0006(4) 0.4016(3) 0.289 Uani 1 1 d . . . . .
C359 C 0.69963(14) 0.4249(2) 0.7694(3) 0.219 Uani 1 1 d . . . . .
C338 C 0.3340(2) 0.06311(16) 0.23386(18) 0.273 Uani 1 1 d . . . . .
C310 C 0.53203(19) 0.3933(2) 0.4678(3) 0.348 Uani 1 1 d . . . . .
C308 C 0.54701(16) 0.3907(3) 0.4252(2) 0.285 Uani 1 1 d D . . . .
C339 C 0.34754(19) 0.0534(2) 0.26362(18) 0.295 Uani 1 1 d . . . . .
O36 O 0.69607(9) 0.46426(15) 0.3289(2) 0.289 Uani 1 1 d . . . . .
C178 C 0.72364(9) 0.1710(2) 0.4295(2) 0.401 Uani 1 1 d . . . . .
H178 H 0.716070 0.152649 0.437663 0.481 Uiso 1 1 calc R . . . .
C180 C 0.75570(9) 0.1952(3) 0.4161(2) 0.421 Uani 1 1 d . . . . .
H180 H 0.770301 0.193349 0.416349 0.505 Uiso 1 1 calc R . . . .
O16 O 0.54326(11) -0.07080(16) 0.7686(2) 0.332 Uani 1 1 d . . . . .
C248 C 0.70287(10) 0.14530(17) 0.2988(2) 0.297 Uani 1 1 d . . . . .
H248 H 0.692092 0.131709 0.289229 0.357 Uiso 1 1 calc R . . . .
C294 C 0.62756(18) 0.5530(4) 0.5316(3) 0.386 Uani 1 1 d . . . . .
C298 C 0.51974(15) 0.6880(3) 0.5582(2) 0.279 Uani 1 1 d . . . . .
C381 C 0.3933(2) -0.0130(4) 0.4298(4) 0.304 Uani 1 1 d . . . . .
C179 C 0.74499(11) 0.1692(3) 0.4285(3) 0.544 Uani 1 1 d . U . . .
H179 H 0.752154 0.149537 0.436521 0.652 Uiso 1 1 calc R . . . .
C249 C 0.72316(12) 0.1396(2) 0.2926(3) 0.377 Uani 1 1 d . . . . .
H249 H 0.726439 0.123125 0.277508 0.453 Uiso 1 1 calc R . . . .
C330 C 0.4007(3) 0.0554(4) 0.1809(3) 0.314 Uani 1 1 d . . . . .
C332 C 0.29640(18) 0.0081(4) 0.2313(3) 0.370 Uani 1 1 d D . . . .
C331 C 0.31897(18) 0.0038(2) 0.2226(3) 0.322 Uani 1 1 d D . . . .
C335 C 0.3238(2) 0.0465(3) 0.1812(2) 0.393 Uani 1 1 d . . . . .
C382 C 0.4629(2) 0.0230(2) 0.3461(2) 0.331 Uani 1 1 d D . . . .
C351 C 0.44131(15) 0.12750(19) 0.6773(2) 0.266 Uani 1 1 d D . . . .
C352 C 0.45142(14) 0.1223(3) 0.6478(2) 0.396 Uani 1 1 d D U . . .
C353 C 0.45213(12) 0.1007(4) 0.62946(18) 0.291 Uani 1 1 d . . . . .
C343 C 0.42075(19) 0.2221(2) 0.7411(4) 0.507 Uani 1 1 d . . . . .
C350 C 0.43679(16) 0.1654(4) 0.6799(2) 0.302 Uani 1 1 d . . . . .
C360 C 0.72284(14) 0.4403(4) 0.7815(3) 0.326 Uani 1 1 d . . . . .
C365 C 0.68126(19) 0.4001(2) 0.6378(3) 0.253 Uani 1 1 d . . . . .
C370 C 0.67762(15) 0.3361(2) 0.7498(3) 0.270 Uani 1 1 d . . . . .
C326 C 0.43897(19) 0.3424(3) 0.7207(3) 0.263 Uani 1 1 d . . . . .
C318 C 0.63695(19) 0.4744(4) 0.4500(3) 0.295 Uani 1 1 d . . . . .
C418 C 0.4257(3) 0.9040(3) 0.5604(3) 0.545 Uani 1 1 d D . . . .
N84 N 0.43132(14) 0.8900(2) 0.5932(3) 0.557 Uani 1 1 d D . . . .
C410 C 0.44780(16) 0.8664(2) 0.6093(4) 0.438 Uani 1 1 d D . . . .
C411 C 0.4661(2) 0.8443(4) 0.6240(5) 0.423 Uani 1 1 d D . . . .
C372 C 0.65961(19) 0.2778(2) 0.7474(5) 0.482 Uani 1 1 d . . . . .
C371 C 0.65696(19) 0.3173(3) 0.7442(5) 0.381 Uani 1 1 d . . . . .
C375 C 0.45242(17) 0.0920(3) 0.3651(2) 0.319 Uani 1 1 d . . . . .
C374 C 0.46047(16) 0.0586(3) 0.3867(3) 0.274 Uani 1 1 d . . . . .
C302 C 0.4948(3) 0.5431(7) 0.4809(5) 0.602 Uani 1 1 d . . . . .
C408 C 0.3721(2) 0.8761(4) 0.6167(2) 0.337 Uani 1 1 d . . . . .
C406 C 0.4129(2) 0.8980(6) 0.6092(3) 0.463 Uani 1 1 d D . . . .
C407 C 0.39382(17) 0.88192(19) 0.60074(19) 0.356 Uani 1 1 d . . . . .
N83 N 0.77477(14) 0.3075(2) 0.32277(19) 0.265 Uani 1 1 d . . . . .
C390 C 0.75328(13) 0.3116(3) 0.3173(3) 0.259 Uani 1 1 d . . . . .
C402 C 0.77917(17) 0.2848(3) 0.3556(3) 0.432 Uani 1 1 d . . . . .
C401 C 0.78794(18) 0.4131(3) 0.3848(3) 0.304 Uani 1 1 d . . . . .
C398 C 0.79210(14) 0.3325(3) 0.3327(3) 0.246 Uani 1 1 d . . . . .
C400 C 0.79459(15) 0.3886(3) 0.3633(3) 0.258 Uani 1 1 d . . . . .
C399 C 0.7841(2) 0.3576(4) 0.3539(2) 0.303 Uani 1 1 d . . . . .
C423 C 0.36502(17) 0.9363(5) 0.5140(4) 0.591 Uani 1 1 d D . . . .
C424 C 0.3792(2) 0.9419(7) 0.4874(4) 1.006 Uani 1 1 d D U . . .
N85 N 0.3436(2) 0.9348(3) 0.5015(6) 1.016 Uani 1 1 d D . . . .
C420 C 0.3256(2) 0.9172(4) 0.4918(4) 0.618 Uani 1 1 d D . . . .
C391 C 0.7464(3) 0.3365(3) 0.2887(2) 0.360 Uani 1 1 d . . . . .
C394 C 0.78648(17) 0.2899(3) 0.2889(4) 0.326 Uani 1 1 d . . . . .
C414 C 0.4377(3) 0.9262(4) 0.6010(2) 0.787 Uani 1 1 d D . . . .
C333 C 0.2778(2) -0.0166(2) 0.2282(3) 0.305 Uani 1 1 d . . . . .
C336 C 0.3264(5) 0.0150(4) 0.1545(4) 0.510 Uani 1 1 d . . . . .
C421 C 0.30319(17) 0.9052(4) 0.4908(4) 0.325 Uani 1 1 d D . . . .
C395 C 0.77602(13) 0.2533(3) 0.2772(3) 0.567 Uani 1 1 d D U . . .
C427 C 0.3294(3) 0.9644(3) 0.4970(5) 0.550 Uani 1 1 d D . . . .
C254 C 0.5616(2) 0.2432(6) 0.5678(4) 0.635 Uani 1 1 d D . . A 2
H25B H 0.552691 0.236993 0.549533 0.953 Uiso 1 1 calc GR . . A 2
H25C H 0.555857 0.263285 0.577860 0.953 Uiso 1 1 calc GR . . A 2
H25D H 0.562429 0.223855 0.582334 0.953 Uiso 1 1 calc GR . . A 2
C253 C 0.5824(2) 0.2514(7) 0.5584(3) 0.615 Uani 1 1 d D . . A 2
O65 O 0.58199(19) 0.2871(5) 0.5874(3) 0.479 Uani 1 1 d . . . B 3
N73 N 0.5886(2) 0.2525(3) 0.5319(3) 0.495 Uani 1 1 d . . . A 2
C397 C 0.7732(3) 0.2121(3) 0.2316(5) 0.351 Uani 1 1 d . . . . .
C396 C 0.7821(2) 0.2469(3) 0.2439(3) 0.359 Uani 1 1 d D . . . .
C409 C 0.3496(2) 0.8780(2) 0.6112(3) 0.293 Uani 1 1 d . . . . .
C0AA C 0.67220(13) 0.3035(4) 0.2720(2) 0.459 Uani 1 1 d . . . . .
N1AA N 0.6638(2) 0.3276(2) 0.2531(3) 0.327 Uani 1 1 d . . . . .
O2AA O 0.4631(2) 0.9940(4) 0.6179(2) 0.431 Uani 1 1 d . . . . .
O0AA O 0.48955(16) 0.0990(3) 0.4650(3) 0.359 Uani 1 1 d . . . . .
N4AA N 0.49089(12) 0.5886(3) 0.7506(3) 0.290 Uani 1 1 d . . . . .
C5AA C 0.6841(4) 0.2838(4) 0.2765(5) 0.572 Uani 1 1 d . . . . .
C2AA C 0.47386(16) -0.0537(3) 0.4575(4) 0.370 Uani 1 1 d D . . . .
N0AA N 0.48783(15) -0.0293(3) 0.4334(4) 0.411 Uani 1 1 d . . . . .
C3AA C 0.4600(3) -0.0739(3) 0.4825(3) 0.382 Uani 1 1 d D . . . .
C1AA C 0.4794(3) 0.6266(4) 0.7285(7) 0.491 Uani 1 1 d . . . . .
C7AA C 0.46687(13) -0.0034(3) 0.3942(3) 0.236 Uani 1 1 d . . . . .
O1AA O 0.45253(8) 0.15103(16) 0.36011(14) 0.198 Uani 1 1 d . . . . .
O3AA O 0.64851(8) 0.37690(14) 0.83711(14) 0.189 Uani 1 1 d . . . . .
C4AA C 0.35100(8) 0.09242(12) 0.28283(11) 0.107 Uani 1 1 d . . . . .
O4AA O 0.40276(6) 0.27771(9) 0.73827(9) 0.131 Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
P P 0.2955 0.4335 '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
O62 P4 O61 110.22(10) . .
O62 P4 O63 110.00(11) . .
O62 P4 O64 110.49(10) . .
O63 P4 O61 108.83(10) . .
O64 P4 O61 109.10(11) . .
O64 P4 O63 108.15(11) . .
O52 P1 O49 108.21(10) . .
O52 P1 O50 108.72(11) . .
O51 P1 O52 110.60(11) . .
O51 P1 O49 110.70(11) . .
O51 P1 O50 109.99(11) . .
O49 P1 O50 108.55(11) . .
O60 P3 O59 109.69(11) . .
O60 P3 O57 110.62(12) . .
O60 P3 O58 111.17(12) . .
O59 P3 O58 108.68(13) . .
O57 P3 O59 108.35(11) . .
O57 P3 O58 108.25(13) . .
O56 P2 O53 109.79(11) . .
O56 P2 O54 109.65(13) . .
O56 P2 O55 110.64(12) . .
O54 P2 O53 108.70(12) . .
O55 P2 O53 109.07(13) . .
O55 P2 O54 108.94(12) . .
C50 N14 H14 117.1 . .
C50 N14 C47 125.8(2) . .
C47 N14 H14 117.1 . .
C236 N68 H68A 116.7 . .
C239 N68 H68A 116.7 . .
C239 N68 C236 126.6(3) . .
C113 N32 H32 117.4 . .
C113 N32 C110 125.2(2) . .
C110 N32 H32 117.4 . .
C7 N4 H4 116.6 . .
C10 N4 H4 116.6 . .
C10 N4 C7 126.7(2) . .
C191 N56 C190 115.1(2) . .
C113 N33 H33 117.8 . .
C113 N33 C114 124.4(2) . .
C114 N33 H33 117.8 . .
C133 N40 H40A 116.7 . .
C133 N40 C136 126.7(3) . .
C136 N40 H40A 116.7 . .
C192 N57 C191 116.0(2) . .
C27 N9 H9 117.1 . .
C30 N9 H9 117.1 . .
C30 N9 C27 125.8(2) . .
C196 N58 H58 116.8 . .
C199 N58 H58 116.8 . .
C199 N58 C196 126.4(2) . .
C216 N63 H63A 116.1 . .
C219 N63 H63A 116.1 . .
C219 N63 C216 127.7(2) . .
C51 N15 H15 117.3 . .
C50 N15 H15 117.3 . .
C50 N15 C51 125.3(3) . .
C3 N1 C1 115.9(2) . .
C58 N17 H17 117.4 . .
C57 N17 H17 117.4 . .
C57 N17 C58 125.3(2) . .
C119 N34 H34 117.8 . .
C120 N34 H34 117.8 . .
C120 N34 C119 124.4(3) . .
C37 N11 H11 117.8 . .
C37 N11 C36 124.4(3) . .
C36 N11 H11 117.8 . .
C3 N3 C2 115.9(2) . .
C70 N22 H22 116.6 . .
C73 N22 H22 116.6 . .
C73 N22 C70 126.9(3) . .
C153 N45 H45A 117.3 . .
C156 N45 H45A 117.3 . .
C156 N45 C153 125.3(3) . .
C57 N16 H16 117.1 . .
C57 N16 C56 125.8(3) . .
C56 N16 H16 117.1 . .
C137 N41 H41 117.8 . .
C136 N41 H41 117.8 . .
C136 N41 C137 124.3(3) . .
C192 N55 C190 115.0(2) . .
C90 N27 H27 117.7 . .
C93 N27 H27 117.7 . .
C93 N27 C90 124.6(2) . .
C37 N12 H12 117.5 . .
C37 N12 C38 124.9(3) . .
C38 N12 H12 117.5 . .
C173 N50 H50 116.5 . .
C176 N50 H50 116.5 . .
C176 N50 C173 127.1(3) . .
C129 N39 C128 114.2(3) . .
C64 N20 C65 115.0(3) . .
C30 N10 H10 117.6 . .
C30 N10 C31 124.9(2) . .
C31 N10 H10 117.6 . .
C2 N2 C1 115.1(2) . .
C120 N35 H35 116.8 . .
C120 N35 C121 126.5(3) . .
C121 N35 H35 116.8 . .
C10 N5 H5 116.7 . .
C10 N5 C11 126.6(2) . .
C11 N5 H5 116.7 . .
C100 N30 H30 116.3 . .
C101 N30 H30 116.3 . .
C101 N30 C100 127.4(3) . .
C283 N75 C279 111.2(2) . .
C283 N75 C271 112.0(3) . .
C271 N75 C279 106.0(2) . .
C275 N75 C279 111.1(3) . .
C275 N75 C283 105.7(2) . .
C275 N75 C271 110.9(2) . .
C93 N28 H28 117.1 . .
C93 N28 C94 125.8(3) . .
C94 N28 H28 117.1 . .
C129 N37 C127 114.5(3) . .
C142 N42 H42A 117.3 . .
C143 N42 H42A 117.3 . .
C143 N42 C142 125.3(3) . .
C206 N60 H60A 118.2 . .
C206 N60 C205 123.7(3) . .
C205 N60 H60A 118.2 . .
C127 N38 C128 116.5(3) . .
C143 N43 H43A 117.4 . .
C143 N43 C144 125.2(3) . .
C144 N43 H43A 117.4 . .
C219 N64 H64 116.8 . .
C219 N64 C220 126.5(3) . .
C220 N64 H64 116.8 . .
C100 N29 H29 118.8 . .
C100 N29 C99 122.4(3) . .
C99 N29 H29 118.8 . .
C239 N69 H69A 117.7 . .
C239 N69 C240 124.6(3) . .
C240 N69 H69A 117.7 . .
C17 N6 H6 117.4 . .
C17 N6 C16 125.1(3) . .
C16 N6 H6 117.4 . .
C65 N21 C66 115.0(3) . .
O21 C113 N32 123.8(3) . .
O21 C113 N33 124.5(3) . .
N33 C113 N32 111.7(2) . .
N56 C191 C213 116.7(3) . .
N57 C191 N56 124.2(3) . .
N57 C191 C213 119.1(2) . .
C206 N61 H61 116.4 . .
C206 N61 C207 127.3(3) . .
C207 N61 H61 116.4 . .
C199 N59 H59A 117.0 . .
C199 N59 C200 126.0(3) . .
C200 N59 H59A 117.0 . .
C6 C7 N4 126.9(3) . .
C6 C7 C8 116.6(3) . .
C8 C7 N4 116.5(2) . .
C73 N23 H23 117.7 . .
C73 N23 C74 124.5(3) . .
C74 N23 H23 117.7 . .
N57 C192 C233 117.6(2) . .
N55 C192 N57 125.2(3) . .
N55 C192 C233 117.2(2) . .
C227 N66 H66 116.5 . .
C226 N66 H66 116.5 . .
C226 N66 C227 126.9(3) . .
C66 N19 C64 115.6(3) . .
C17 N7 H7 117.0 . .
C17 N7 C18 126.0(3) . .
C18 N7 H7 117.0 . .
N1 C3 C44 118.6(3) . .
N3 C3 N1 124.4(2) . .
N3 C3 C44 116.9(3) . .
C215 C216 N63 124.6(3) . .
C217 C216 N63 116.8(2) . .
C217 C216 C215 118.6(3) . .
N3 C2 N2 124.7(3) . .
N3 C2 C24 117.4(2) . .
N2 C2 C24 117.8(2) . .
C194 C193 C190 121.7(3) . .
C194 C193 C198 118.2(3) . .
C198 C193 C190 120.1(3) . .
C225 N65 H65 117.8 . .
C226 N65 H65 117.8 . .
C226 N65 C225 124.4(3) . .
C26 C27 N9 124.8(2) . .
C26 C27 C28 118.3(3) . .
C28 C27 N9 116.9(2) . .
C213 C214 H214 118.9 . .
C213 C214 C215 122.2(3) . .
C215 C214 H214 118.9 . .
C156 N46 H46A 117.5 . .
C156 N46 C157 125.0(3) . .
C157 N46 H46A 117.5 . .
C237 C236 N68 116.7(3) . .
C237 C236 C235 118.1(3) . .
C235 C236 N68 125.2(3) . .
C197 C196 N58 117.0(3) . .
C197 C196 C195 118.8(3) . .
C195 C196 N58 124.2(3) . .
C214 C213 C191 122.1(3) . .
C214 C213 C218 118.3(3) . .
C218 C213 C191 119.6(3) . .
O5 C30 N9 123.0(3) . .
O5 C30 N10 124.6(3) . .
N10 C30 N9 112.4(2) . .
C29 C24 C2 120.8(2) . .
C29 C24 C25 117.1(3) . .
C25 C24 C2 122.1(3) . .
N56 C190 C193 117.4(3) . .
N55 C190 N56 124.5(2) . .
N55 C190 C193 118.1(2) . .
N1 C1 N2 123.8(3) . .
N1 C1 C4 119.0(2) . .
N2 C1 C4 117.1(2) . .
C238 C233 C192 120.2(3) . .
C238 C233 C234 118.3(3) . .
C234 C233 C192 121.5(3) . .
C89 C90 N27 126.8(3) . .
C89 C90 C91 118.1(3) . .
C91 C90 N27 115.1(2) . .
C216 C215 H215 120.3 . .
C214 C215 C216 119.4(3) . .
C214 C215 H215 120.3 . .
N15 C51 C52 122.1(3) . .
C56 C51 N15 119.7(3) . .
C56 C51 C52 118.2(3) . .
N15 C50 N14 112.9(3) . .
O9 C50 N14 123.6(3) . .
O9 C50 N15 123.5(3) . .
C152 C153 N45 125.7(3) . .
C152 C153 C154 117.2(3) . .
C154 C153 N45 117.1(3) . .
C109 C110 N32 125.3(2) . .
C109 C110 C111 118.6(3) . .
C111 C110 N32 116.1(2) . .
C45 C44 C3 120.3(3) . .
C45 C44 C49 118.7(3) . .
C49 C44 C3 120.9(3) . .
N17 C58 C59 124.0(3) . .
C63 C58 N17 117.0(3) . .
C63 C58 C59 118.9(3) . .
N40 C133 C134 118.3(3) . .
N40 C133 C132 125.0(3) . .
C134 C133 C132 116.7(3) . .
C245 N70 H70 117.5 . .
C246 N70 H70 117.5 . .
C246 N70 C245 125.0(3) . .
C46 C47 N14 123.3(2) . .
C48 C47 N14 117.9(2) . .
C48 C47 C46 118.8(2) . .
C142 C137 N41 117.4(3) . .
C138 C137 N41 122.8(3) . .
C138 C137 C142 119.8(3) . .
C71 C70 N22 116.7(3) . .
C71 C70 C69 118.4(3) . .
C69 C70 N22 124.9(3) . .
C5 C4 C1 122.3(2) . .
C9 C4 C1 121.3(3) . .
C9 C4 C5 116.4(3) . .
C81 N25 H25 117.4 . .
C80 N25 H25 117.4 . .
C80 N25 C81 125.2(3) . .
C88 C87 C65 121.1(2) . .
C92 C87 C88 117.6(3) . .
C92 C87 C65 121.3(3) . .
N39 C129 N37 126.0(3) . .
N39 C129 C170 116.9(3) . .
N37 C129 C170 117.1(3) . .
O6 C37 N11 125.0(3) . .
O6 C37 N12 122.4(3) . .
N11 C37 N12 112.5(3) . .
O10 C57 N17 123.7(3) . .
O10 C57 N16 123.2(3) . .
N16 C57 N17 113.1(3) . .
C108 C107 C66 120.5(3) . .
C112 C107 C108 118.1(3) . .
C112 C107 C66 121.3(3) . .
N41 C136 N40 112.1(3) . .
O25 C136 N40 122.8(3) . .
O25 C136 N41 125.1(3) . .
N11 C36 C35 122.0(3) . .
C31 C36 N11 120.0(3) . .
C31 C36 C35 118.0(3) . .
N39 C128 C150 117.5(3) . .
N38 C128 N39 124.6(3) . .
N38 C128 C150 117.9(3) . .
N34 C119 C114 119.3(3) . .
C118 C119 N34 121.8(3) . .
C118 C119 C114 118.9(3) . .
C51 C56 N16 119.4(3) . .
C51 C56 C55 119.0(3) . .
C55 C56 N16 121.6(3) . .
C213 C218 H218 120.1 . .
C217 C218 C213 119.8(3) . .
C217 C218 H218 120.1 . .
C216 C217 C218 121.8(3) . .
C216 C217 H217 119.1 . .
C218 C217 H217 119.1 . .
C175 C170 C129 120.3(3) . .
C171 C170 C129 122.1(3) . .
C171 C170 C175 117.6(3) . .
N68 C239 N69 110.4(3) . .
O45 C239 N68 123.8(3) . .
O45 C239 N69 125.8(3) . .
O1 C10 N4 124.4(3) . .
O1 C10 N5 123.5(3) . .
N5 C10 N4 112.1(2) . .
C87 C88 H88 119.4 . .
C89 C88 C87 121.2(3) . .
C89 C88 H88 119.4 . .
C79 N24 H24 117.2 . .
C80 N24 H24 117.2 . .
C80 N24 C79 125.5(3) . .
C110 C109 H109 120.0 . .
C108 C109 C110 119.9(3) . .
C108 C109 H109 120.0 . .
C174 C173 N50 117.0(3) . .
C174 C173 C172 117.8(3) . .
C172 C173 N50 125.2(3) . .
C107 C108 H108 119.3 . .
C109 C108 C107 121.5(3) . .
C109 C108 H108 119.3 . .
C135 C130 C127 120.6(3) . .
C131 C130 C127 121.6(3) . .
C131 C130 C135 117.8(3) . .
C137 C142 N42 120.2(3) . .
C141 C142 N42 121.0(3) . .
C141 C142 C137 118.8(3) . .
C119 C114 N33 118.4(2) . .
C115 C114 N33 122.5(3) . .
C115 C114 C119 119.0(3) . .
C233 C238 H238 119.9 . .
C237 C238 C233 120.2(3) . .
C237 C238 H238 119.9 . .
O22 C120 N34 124.0(3) . .
O22 C120 N35 123.5(3) . .
N35 C120 N34 112.6(3) . .
O17 C93 N27 123.9(3) . .
O17 C93 N28 124.7(3) . .
N28 C93 N27 111.5(2) . .
C236 C237 H237 119.0 . .
C238 C237 C236 122.1(3) . .
C238 C237 H237 119.0 . .
C162 N47 H47 118.0 . .
C163 N47 H47 118.0 . .
C163 N47 C162 123.9(4) . .
C7 C6 H6A 119.5 . .
C5 C6 C7 121.0(3) . .
C5 C6 H6A 119.5 . .
O37 C199 N58 124.0(3) . .
O37 C199 N59 124.4(3) . .
N58 C199 N59 111.6(3) . .
O18 C100 N30 122.4(3) . .
O18 C100 N29 125.1(3) . .
N29 C100 N30 112.5(3) . .
O13 C73 N22 122.5(3) . .
O13 C73 N23 125.2(3) . .
N23 C73 N22 112.4(3) . .
C47 C46 H46 120.2 . .
C47 C46 C45 119.6(3) . .
C45 C46 H46 120.2 . .
C90 C89 C88 121.6(3) . .
C90 C89 H89 119.2 . .
C88 C89 H89 119.2 . .
C72 C67 C64 121.9(3) . .
C72 C67 C68 117.5(3) . .
C68 C67 C64 120.5(3) . .
C193 C194 H194 118.7 . .
C193 C194 C195 122.5(3) . .
C195 C194 H194 118.7 . .
C70 C71 H71 119.3 . .
C72 C71 C70 121.3(3) . .
C72 C71 H71 119.3 . .
C196 C197 H197 118.9 . .
C196 C197 C198 122.1(3) . .
C198 C197 H197 118.9 . .
N12 C38 C43 116.2(3) . .
C39 C38 N12 124.9(3) . .
C39 C38 C43 118.9(3) . .
C4 C5 H5A 118.7 . .
C6 C5 C4 122.6(3) . .
C6 C5 H5A 118.7 . .
N46 C156 N45 111.5(3) . .
O29 C156 N45 123.5(3) . .
O29 C156 N46 125.0(4) . .
C193 C198 H198 120.1 . .
C197 C198 C193 119.8(3) . .
C197 C198 H198 120.1 . .
C196 C195 H195 120.8 . .
C194 C195 C196 118.5(3) . .
C194 C195 H195 120.8 . .
C36 C31 N10 119.0(3) . .
C32 C31 N10 121.6(3) . .
C32 C31 C36 119.2(3) . .
C44 C45 C46 121.2(3) . .
C44 C45 H45 119.4 . .
C46 C45 H45 119.4 . .
C16 C11 N5 119.2(3) . .
C12 C11 N5 121.9(3) . .
C12 C11 C16 118.8(3) . .
C27 C26 H26 119.7 . .
C27 C26 C25 120.6(3) . .
C25 C26 H26 119.7 . .
N20 C65 C87 118.1(3) . .
N21 C65 N20 125.6(3) . .
N21 C65 C87 116.3(3) . .
C67 C72 H72 119.4 . .
C71 C72 C67 121.3(3) . .
C71 C72 H72 119.4 . .
C110 C111 H111 119.7 . .
C112 C111 C110 120.6(3) . .
C112 C111 H111 119.7 . .
N20 C64 N19 124.5(3) . .
N20 C64 C67 118.3(3) . .
N19 C64 C67 117.2(3) . .
C164 N48 H48A 118.4 . .
C164 N48 C163 123.2(4) . .
C163 N48 H48A 118.4 . .
C233 C234 H234 119.6 . .
C235 C234 C233 120.8(3) . .
C235 C234 H234 119.6 . .
C137 C138 H138 119.2 . .
C137 C138 C139 121.6(3) . .
C139 C138 H138 119.2 . .
N64 C219 N63 112.3(3) . .
O41 C219 N63 122.0(3) . .
O41 C219 N64 125.6(3) . .
C101 C106 H106 119.6 . .
C105 C106 H106 119.6 . .
C105 C106 C101 120.7(3) . .
O38 C206 N60 124.6(4) . .
O38 C206 N61 123.1(4) . .
N60 C206 N61 112.3(3) . .
N37 C127 C130 117.7(3) . .
N38 C127 N37 124.1(3) . .
N38 C127 C130 118.2(3) . .
C90 C91 H91 119.8 . .
C92 C91 C90 120.4(3) . .
C92 C91 H91 119.8 . .
C130 C135 H135 120.0 . .
C134 C135 C130 120.0(3) . .
C134 C135 H135 120.0 . .
C47 C48 H48 119.1 . .
C47 C48 C49 121.8(3) . .
C49 C48 H48 119.1 . .
N21 C66 C107 118.2(3) . .
N19 C66 N21 124.3(3) . .
N19 C66 C107 117.5(3) . .
C24 C29 H29A 119.8 . .
C28 C29 C24 120.4(3) . .
C28 C29 H29A 119.8 . .
C27 C28 H28A 118.9 . .
C29 C28 C27 122.1(3) . .
C29 C28 H28A 118.9 . .
C133 C134 H134 118.2 . .
C135 C134 C133 123.5(3) . .
C135 C134 H134 118.2 . .
C24 C25 H25A 119.3 . .
C26 C25 C24 121.3(3) . .
C26 C25 H25A 119.3 . .
O20 N31 O19 120.6(4) . .
O20 N31 C104 122.1(4) . .
O19 N31 C104 117.4(4) . .
C281 C280 C279 109.2(3) . .
C58 C63 H63 118.9 . .
C62 C63 C58 122.3(3) . .
C62 C63 H63 118.9 . .
C236 C235 C234 120.5(3) . .
C236 C235 H235 119.8 . .
C234 C235 H235 119.8 . .
C184 N53 H53A 115.9 . .
C183 N53 H53A 115.9 . .
C183 N53 C184 128.2(4) . .
N75 C279 C280 113.3(3) . .
O2 C17 N6 123.3(3) . .
O2 C17 N7 125.8(4) . .
N6 C17 N7 110.9(3) . .
C284 C283 N75 113.5(3) . .
N30 C101 C106 116.0(3) . .
N30 C101 C102 123.8(3) . .
C106 C101 C102 120.1(3) . .
N61 C207 C212 116.1(3) . .
C208 C207 N61 124.6(4) . .
C208 C207 C212 119.2(4) . .
C44 C49 C48 119.8(3) . .
C44 C49 H49 120.1 . .
C48 C49 H49 120.1 . .
O26 C143 N42 124.1(4) . .
O26 C143 N43 124.3(3) . .
N43 C143 N42 111.5(3) . .
C58 C59 H59 121.0 . .
C60 C59 C58 118.0(3) . .
C60 C59 H59 121.0 . .
C272 C271 N75 115.3(3) . .
O40 N62 C210 117.3(4) . .
O39 N62 O40 121.4(4) . .
O39 N62 C210 121.3(5) . .
C151 C150 C128 121.9(3) . .
C151 C150 C155 116.6(3) . .
C155 C150 C128 121.5(3) . .
N75 C275 C276 114.1(3) . .
C275 C276 C277 108.7(3) . .
C36 C35 H35A 119.3 . .
C34 C35 C36 121.5(3) . .
C34 C35 H35A 119.3 . .
C11 C16 N6 118.6(3) . .
C15 C16 N6 121.2(3) . .
C15 C16 C11 120.1(3) . .
C263 N74 C255 106.6(3) . .
C263 N74 C259 109.9(3) . .
C263 N74 C267 113.0(4) . .
C255 N74 C267 111.1(4) . .
C259 N74 C255 111.8(3) . .
C259 N74 C267 104.7(3) . .
C51 C52 H52 119.4 . .
C53 C52 C51 121.3(3) . .
C53 C52 H52 119.4 . .
C200 C205 N60 117.8(3) . .
C204 C205 N60 122.3(4) . .
C204 C205 C200 119.6(4) . .
C170 C175 H175 119.7 . .
C174 C175 C170 120.5(3) . .
C174 C175 H175 119.7 . .
N43 C144 C145 124.6(4) . .
C149 C144 N43 115.8(3) . .
C149 C144 C145 119.5(4) . .
C138 C139 H139 120.8 . .
C140 C139 C138 118.4(4) . .
C140 C139 H139 120.8 . .
C133 C132 H132 120.2 . .
C131 C132 C133 119.6(3) . .
C131 C132 H132 120.2 . .
C232 C227 N66 118.0(3) . .
C232 C227 C228 117.8(4) . .
C228 C227 N66 124.2(4) . .
C153 C152 H152 120.0 . .
C151 C152 C153 120.0(3) . .
C151 C152 H152 120.0 . .
C183 N52 H52A 115.9 . .
C183 N52 C182 128.2(4) . .
C182 N52 H52A 115.9 . .
C130 C131 C132 122.3(3) . .
C130 C131 H131 118.9 . .
C132 C131 H131 118.9 . .
C38 C43 H43 119.8 . .
C42 C43 C38 120.5(3) . .
C42 C43 H43 119.8 . .
O8 N13 C41 120.5(3) . .
O8 N13 O7 122.9(4) . .
O7 N13 C41 116.5(3) . .
C122 C121 N35 122.6(3) . .
C126 C121 N35 116.2(3) . .
C126 C121 C122 121.2(3) . .
C99 C94 N28 119.1(3) . .
C95 C94 N28 122.4(4) . .
C95 C94 C99 118.3(4) . .
C87 C92 C91 121.1(3) . .
C87 C92 H92 119.5 . .
C91 C92 H92 119.5 . .
C107 C112 C111 121.3(3) . .
C107 C112 H112 119.3 . .
C111 C112 H112 119.3 . .
C40 C41 N13 120.2(3) . .
C42 C41 N13 118.6(3) . .
C42 C41 C40 120.8(3) . .
C56 C55 H55 119.2 . .
C54 C55 C56 121.6(3) . .
C54 C55 H55 119.2 . .
C150 C151 C152 123.3(3) . .
C150 C151 H151 118.3 . .
C152 C151 H151 118.3 . .
C173 C174 C175 121.8(3) . .
C173 C174 H174 119.1 . .
C175 C174 H174 119.1 . .
N59 C200 C205 119.1(3) . .
C201 C200 N59 123.4(3) . .
C201 C200 C205 117.5(3) . .
C227 C232 H232 119.0 . .
C231 C232 C227 122.1(4) . .
C231 C232 H232 119.0 . .
C38 C39 H39 119.9 . .
C40 C39 C38 120.1(3) . .
C40 C39 H39 119.9 . .
C142 C141 H141 119.9 . .
C140 C141 C142 120.1(3) . .
C140 C141 H141 119.9 . .
C106 C105 H105 120.6 . .
C106 C105 C104 118.8(4) . .
C104 C105 H105 120.6 . .
C94 C99 N29 118.8(3) . .
C98 C99 N29 121.9(3) . .
C98 C99 C94 119.4(3) . .
N7 C18 C23 116.3(3) . .
C19 C18 N7 126.1(3) . .
C19 C18 C23 117.5(4) . .
C70 C69 H69 120.3 . .
C68 C69 C70 119.3(3) . .
C68 C69 H69 120.3 . .
C31 C32 H32A 119.6 . .
C31 C32 C33 120.8(4) . .
C33 C32 H32A 119.6 . .
C139 C140 C141 121.3(3) . .
C139 C140 H140 119.4 . .
C141 C140 H140 119.4 . .
C271 C272 C273 109.1(3) . .
C18 C23 H23A 119.1 . .
C22 C23 C18 121.8(4) . .
C22 C23 H23A 119.1 . .
N70 C245 C240 120.1(3) . .
N70 C245 C244 122.7(4) . .
C244 C245 C240 116.9(4) . .
C278 C277 C276 108.5(4) . .
N65 C225 C220 120.8(3) . .
C224 C225 N65 120.4(3) . .
C224 C225 C220 118.8(4) . .
C299 N76 C295 101.7(4) . .
C291 N76 C295 106.4(3) . .
C291 N76 C299 109.2(4) . .
C287 N76 C295 102.0(4) . .
C287 N76 C299 109.3(5) . .
C287 N76 C291 125.4(6) . .
O42 C226 N66 124.0(4) . .
O42 C226 N65 123.7(4) . .
N65 C226 N66 112.3(3) . .
C59 C60 H60 119.0 . .
C61 C60 C59 122.0(3) . .
C61 C60 H60 119.0 . .
C67 C68 H68 119.0 . .
C69 C68 C67 122.0(3) . .
C69 C68 H68 119.0 . .
C303 N77 C307 107.2(4) . .
C315 N77 C303 111.3(5) . .
C315 N77 C307 110.2(5) . .
C315 N77 C311 115.8(5) . .
C311 N77 C303 108.8(4) . .
C311 N77 C307 102.8(4) . .
C11 C12 H12A 119.7 . .
C13 C12 C11 120.7(3) . .
C13 C12 H12A 119.7 . .
C4 C9 H9A 119.2 . .
C4 C9 C8 121.6(3) . .
C8 C9 H9A 119.2 . .
C245 C240 N69 118.7(3) . .
C241 C240 N69 121.5(4) . .
C241 C240 C245 119.8(4) . .
C55 C54 H54 119.9 . .
C55 C54 C53 120.2(3) . .
C53 C54 H54 119.9 . .
C282 C281 C280 111.0(3) . .
C41 C40 H40 120.0 . .
C39 C40 C41 119.9(3) . .
C39 C40 H40 120.0 . .
N25 C81 C82 128.8(5) . .
C86 C81 N25 114.7(3) . .
C86 C81 C82 116.3(5) . .
C173 C172 H172 119.5 . .
C171 C172 C173 120.9(3) . .
C171 C172 H172 119.5 . .
C283 C284 C285 109.1(3) . .
C52 C53 H53 120.2 . .
C54 C53 C52 119.7(4) . .
C54 C53 H53 120.2 . .
C7 C8 H8 119.1 . .
C9 C8 C7 121.9(3) . .
C9 C8 H8 119.1 . .
C43 C42 C41 119.6(3) . .
C43 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
C79 C74 N23 119.1(4) . .
C75 C74 N23 120.1(4) . .
C75 C74 C79 120.8(3) . .
C170 C171 C172 121.3(3) . .
C170 C171 H171 119.4 . .
C172 C171 H171 119.4 . .
C101 C102 H102 120.5 . .
C103 C102 C101 119.0(4) . .
C103 C102 H102 120.5 . .
C35 C34 H34A 119.6 . .
C33 C34 C35 120.8(3) . .
C33 C34 H34A 119.6 . .
C74 C79 N24 119.2(3) . .
C78 C79 N24 123.3(4) . .
C78 C79 C74 117.5(4) . .
C105 C104 N31 117.0(4) . .
C103 C104 N31 122.7(4) . .
C103 C104 C105 120.2(4) . .
C32 C33 H33A 120.3 . .
C34 C33 C32 119.5(3) . .
C34 C33 H33A 120.3 . .
C119 C118 H118 119.8 . .
C117 C118 C119 120.4(3) . .
C117 C118 H118 119.8 . .
C99 C98 H98 119.5 . .
C97 C98 C99 121.0(4) . .
C97 C98 H98 119.5 . .
C60 C61 N18 122.0(4) . .
C60 C61 C62 121.5(4) . .
C62 C61 N18 116.3(4) . .
C144 C149 H149 119.7 . .
C144 C149 C148 120.7(4) . .
C148 C149 H149 119.7 . .
C319 N78 C319 108.1(5) . 2_656
C319 N78 C323 110.9(3) 2_656 .
C319 N78 C323 110.9(3) . 2_656
C319 N78 C323 108.5(3) . .
C319 N78 C323 108.5(3) 2_656 2_656
C323 N78 C323 109.9(5) . 2_656
C286 C285 C284 112.2(3) . .
C114 C115 H115 119.6 . .
C114 C115 C116 120.8(3) . .
C116 C115 H115 119.6 . .
C274 C273 C272 111.3(4) . .
C121 C122 H122 120.9 . .
C121 C122 C123 118.3(4) . .
C123 C122 H122 120.9 . .
O14 C80 N25 122.9(4) . .
O14 C80 N24 123.2(4) . .
N24 C80 N25 113.9(3) . .
C162 C157 N46 118.1(3) . .
C158 C157 N46 121.9(4) . .
C158 C157 C162 119.8(4) . .
O24 N36 C124 114.5(5) . .
O23 N36 O24 126.0(4) . .
O23 N36 C124 119.4(5) . .
C207 C212 H212 120.7 . .
C211 C212 C207 118.7(4) . .
C211 C212 H212 120.7 . .
C16 C15 H15A 119.9 . .
C16 C15 C14 120.2(4) . .
C14 C15 H15A 119.9 . .
C225 C220 N64 117.9(3) . .
C221 C220 N64 124.1(4) . .
C221 C220 C225 117.9(4) . .
C153 C154 H154 119.4 . .
C155 C154 C153 121.3(3) . .
C155 C154 H154 119.4 . .
C118 C117 H117 119.4 . .
C116 C117 C118 121.1(3) . .
C116 C117 H117 119.4 . .
C209 C210 N62 119.0(4) . .
C209 C210 C211 120.3(4) . .
C211 C210 N62 120.6(5) . .
C144 C145 H145 120.7 . .
C146 C145 C144 118.6(5) . .
C146 C145 H145 120.7 . .
C102 C103 C104 121.1(4) . .
C102 C103 H103 119.5 . .
C104 C103 H103 119.5 . .
O44 N67 C230 121.1(5) . .
O44 N67 O43 125.1(4) . .
O43 N67 C230 113.6(5) . .
C150 C155 C154 121.5(3) . .
C150 C155 H155 119.3 . .
C154 C155 H155 119.3 . .
O11 N18 C61 115.0(4) . .
O12 N18 O11 124.5(4) . .
O12 N18 C61 120.6(4) . .
C210 C209 H209 119.9 . .
C210 C209 C208 120.2(4) . .
C208 C209 H209 119.9 . .
C63 C62 C61 117.1(4) . .
C63 C62 H62 121.5 . .
C61 C62 H62 121.5 . .
C207 C208 C209 120.2(4) . .
C207 C208 H208 119.9 . .
C209 C208 H208 119.9 . .
C79 C78 H78 118.9 . .
C77 C78 C79 122.1(4) . .
C77 C78 H78 118.9 . .
C115 C116 H116 120.2 . .
C117 C116 C115 119.6(3) . .
C117 C116 H116 120.2 . .
C200 C201 H201 119.2 . .
C202 C201 C200 121.7(5) . .
C202 C201 H201 119.2 . .
C121 C126 H126 119.6 . .
C121 C126 C125 120.8(5) . .
C125 C126 H126 119.6 . .
C157 C162 N47 119.8(4) . .
C161 C162 N47 120.3(4) . .
C161 C162 C157 119.8(4) . .
C205 C204 H204 120.0 . .
C203 C204 C205 120.0(4) . .
C203 C204 H204 120.0 . .
N74 C263 C264 114.0(4) . .
C256 C255 N74 114.0(4) . .
C212 C211 C210 121.1(5) . .
C212 C211 H211 119.4 . .
C210 C211 H211 119.4 . .
N48 C164 C169 116.0(4) . .
N48 C164 C165 125.1(5) . .
C169 C164 C165 118.8(5) . .
C122 C123 H123 120.7 . .
C124 C123 C122 118.5(4) . .
C124 C123 H123 120.7 . .
N53 C184 C185 122.9(5) . .
C189 C184 N53 117.8(4) . .
C189 C184 C185 119.4(5) . .
C246 N71 H71A 116.7 . .
C246 N71 C247 126.7(4) . .
C247 N71 H71A 116.7 . .
C176 N51 H51 116.8 . .
C176 N51 C177 126.3(4) . .
C177 N51 H51 116.8 . .
C225 C224 H224 118.8 . .
C223 C224 C225 122.3(4) . .
C223 C224 H224 118.8 . .
C23 C22 H22A 121.3 . .
C21 C22 C23 117.3(4) . .
C21 C22 H22A 121.3 . .
C12 C13 H13 120.3 . .
C14 C13 C12 119.3(4) . .
C14 C13 H13 120.3 . .
N50 C176 N51 111.3(4) . .
O33 C176 N50 125.2(4) . .
O33 C176 N51 123.4(4) . .
C74 C75 H75 120.5 . .
C74 C75 C76 119.0(4) . .
C76 C75 H75 120.5 . .
N47 C163 N48 111.9(4) . .
O30 C163 N47 125.0(4) . .
O30 C163 N48 123.0(4) . .
O46 C246 N70 124.2(5) . .
O46 C246 N71 124.2(5) . .
N71 C246 N70 111.4(3) . .
C164 C169 H169 119.6 . .
C168 C169 C164 120.8(5) . .
C168 C169 H169 119.6 . .
C227 C228 H228 120.7 . .
C229 C228 C227 118.5(5) . .
C229 C228 H228 120.7 . .
C15 C14 C13 120.9(4) . .
C15 C14 H14A 119.6 . .
C13 C14 H14A 119.6 . .
C145 C146 H146 119.3 . .
C147 C146 C145 121.4(5) . .
C147 C146 H146 119.3 . .
C123 C124 N36 116.1(5) . .
C125 C124 N36 119.9(4) . .
C125 C124 C123 124.0(4) . .
C157 C158 H158 120.0 . .
C157 C158 C159 120.1(5) . .
C159 C158 H158 120.0 . .
C296 C295 N76 125.5(4) . .
C245 C244 H244 118.0 . .
C243 C244 C245 124.1(5) . .
C243 C244 H244 118.0 . .
C98 C97 H97 119.8 . .
C98 C97 C96 120.4(4) . .
C96 C97 H97 119.8 . .
C229 C230 N67 122.3(5) . .
C229 C230 C231 118.2(4) . .
C231 C230 N67 119.5(5) . .
O15 N26 C84 113.9(7) . .
O16 N26 O15 127.4(7) . .
O16 N26 C84 118.2(6) . .
C228 C229 H229 118.6 . .
C230 C229 C228 122.8(5) . .
C230 C229 H229 118.6 . .
C149 C148 H148 121.2 . .
C147 C148 C149 117.6(5) . .
C147 C148 H148 121.2 . .
C232 C231 C230 120.6(4) . .
C232 C231 H231 119.7 . .
C230 C231 H231 119.7 . .
N53 C183 N52 114.0(4) . .
O34 C183 N53 125.0(6) . .
O34 C183 N52 121.0(5) . .
C78 C77 H77 119.6 . .
C78 C77 C76 120.8(4) . .
C76 C77 H77 119.6 . .
N78 C319 C320 114.3(4) . .
C126 C125 H125 121.4 . .
C124 C125 C126 117.2(5) . .
C124 C125 H125 121.4 . .
C303 C304 C305 109.4(5) . .
C204 C203 H203 119.6 . .
C202 C203 C204 120.7(4) . .
C202 C203 H203 119.6 . .
C162 C161 H161 119.4 . .
C162 C161 C160 121.2(5) . .
C160 C161 H161 119.4 . .
C83 C84 N26 119.1(5) . .
C83 C84 C85 118.5(6) . .
C85 C84 N26 121.2(7) . .
C146 C147 C148 122.1(5) . .
C146 C147 N44 120.2(5) . .
C148 C147 N44 117.7(5) . .
C260 C259 N74 114.0(4) . .
C240 C241 H241 120.2 . .
C240 C241 C242 119.6(5) . .
C242 C241 H241 120.2 . .
C255 C256 C257 106.8(5) . .
C22 C21 N8 116.5(4) . .
C20 C21 C22 123.1(5) . .
C20 C21 N8 120.4(5) . .
C75 C76 H76 120.1 . .
C77 C76 C75 119.7(5) . .
C77 C76 H76 120.1 . .
C244 C243 H243 119.6 . .
C244 C243 C242 120.8(5) . .
C242 C243 H243 119.6 . .
O4 N8 C21 120.4(5) . .
O4 N8 O3 124.2(5) . .
O3 N8 C21 115.2(4) . .
O27 N44 C147 117.3(6) . .
O28 N44 C147 120.2(6) . .
O28 N44 O27 122.4(6) . .
C263 C264 C265 108.2(5) . .
C81 C82 H82 120.1 . .
C81 C82 C83 119.7(6) . .
C83 C82 H82 120.1 . .
C84 C83 C82 122.0(5) . .
C84 C83 H83 119.0 . .
C82 C83 H83 119.0 . .
C300 C299 N76 121.2(6) . .
C298 C297 C296 121.2(7) . .
C259 C260 C261 107.5(5) . .
N74 C267 C268 111.0(4) . .
C18 C19 H19 119.3 . .
C18 C19 C20 121.4(4) . .
C20 C19 H19 119.3 . .
N80 C346 C347 108.8(6) . .
C201 C202 H202 119.8 . .
C203 C202 C201 120.3(5) . .
C203 C202 H202 119.8 . .
C94 C95 H95 119.5 . .
C96 C95 C94 121.0(5) . .
C96 C95 H95 119.5 . .
C161 C160 H160 120.5 . .
C159 C160 C161 119.1(5) . .
C159 C160 H160 120.5 . .
C267 C268 C269 108.1(5) . .
C184 C189 H189 119.4 . .
C184 C189 C188 121.2(5) . .
C188 C189 H189 119.4 . .
C224 C223 H223 119.6 . .
C224 C223 C222 120.8(5) . .
C222 C223 H223 119.6 . .
N86 C428 C429 172.6(7) . .
C266 C265 C264 112.2(5) . .
C220 C221 H221 119.0 . .
C220 C221 C222 121.9(5) . .
C222 C221 H221 119.0 . .
O35 N54 C187 116.8(7) . .
O35 N54 O36 126.0(6) . .
O36 N54 C187 117.0(6) . .
C319 C320 C321 107.6(4) . .
C306 C305 C304 117.7(6) . .
C287 C288 C289 106.6(5) . .
C184 C185 H185 121.9 . .
C186 C185 C184 116.3(6) . .
C186 C185 H185 121.9 . .
C158 C159 H159 120.1 . .
C160 C159 C158 119.9(5) . .
C160 C159 H159 120.1 . .
N52 C182 C177 119.7(4) . .
N52 C182 C181 121.5(6) . .
C177 C182 C181 118.2(6) . .
C346 N80 C354 95.1(7) . .
C346 N80 C350 110.0(6) . .
C354 N80 C350 121.8(8) . .
C342 N80 C346 110.6(6) . .
C342 N80 C354 122.9(7) . .
C342 N80 C350 96.4(8) . .
C260 C261 C262 108.6(5) . .
C241 C242 H242 120.6 . .
C243 C242 C241 118.7(5) . .
C243 C242 H242 120.6 . .
C189 C188 H188 120.1 . .
C187 C188 C189 119.7(6) . .
C187 C188 H188 120.1 . .
C81 C86 H86 120.5 . .
C85 C86 C81 119.1(5) . .
C85 C86 H86 120.5 . .
C313 C312 C311 113.7(6) . .
C362 N81 C358 116.5(7) . .
C362 N81 C366 107.0(6) . .
C362 N81 C370 113.8(8) . .
C358 N81 C366 105.2(7) . .
C358 N81 C370 108.3(6) . .
C370 N81 C366 105.0(7) . .
C320 C321 C322 109.2(5) . .
C21 C20 C19 118.8(5) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
C297 C296 C295 111.4(5) . .
C258 C257 C256 111.0(6) . .
C97 C96 C95 119.9(4) . .
C97 C96 H96 120.0 . .
C95 C96 H96 120.0 . .
C185 C186 H186 118.2 . .
C185 C186 C187 123.6(6) . .
C187 C186 H186 118.2 . .
C304 C303 N77 115.4(5) . .
C378 N82 C382 114.1(8) . .
C374 N82 C378 116.4(7) . .
C374 N82 C382 97.6(7) . .
C374 N82 C7AA 117.3(8) . .
C7AA N82 C378 111.8(7) . .
C7AA N82 C382 97.1(7) . .
C308 C307 N77 116.8(6) . .
C169 C168 H168 119.4 . .
C169 C168 C167 121.1(5) . .
C167 C168 H168 119.4 . .
C316 C315 N77 114.1(6) . .
C310 C309 C308 97.0(9) . .
N76 C291 C292 115.3(6) . .
N77 C311 C312 115.6(5) . .
C347 C348 C349 117.0(7) . .
C223 C222 C221 117.7(5) . .
C223 C222 H222 121.1 . .
C221 C222 H222 121.1 . .
C324 C323 N78 114.0(4) . .
C164 C165 H165 121.2 . .
C166 C165 C164 117.6(6) . .
C166 C165 H165 121.2 . .
N76 C287 C288 103.8(5) . .
C323 C324 C325 106.6(6) . .
O32 N49 C167 124.0(6) . .
O32 N49 O31 124.4(6) . .
O31 N49 C167 111.0(7) . .
C291 C292 C293 109.3(7) . .
C188 C187 N54 120.8(6) . .
C188 C187 C186 119.5(7) . .
C186 C187 N54 119.4(6) . .
N81 C362 C363 109.6(6) . .
N79 C327 C328 129.8(9) . .
C252 C247 N71 118.4(5) . .
C252 C247 C248 121.3(6) . .
C248 C247 N71 120.2(5) . .
C330 C329 C328 114.5(11) . .
C84 C85 H85 118.3 . .
C86 C85 C84 123.3(7) . .
C86 C85 H85 118.3 . .
C315 C316 C317 111.5(7) . .
C299 C300 C301 108.9(8) . .
N51 C177 C182 118.0(6) . .
N51 C177 C178 120.6(6) . .
C182 C177 C178 121.4(5) . .
O48 N72 C250 121.1(9) . .
O48 N72 O47 124.3(8) . .
O47 N72 C250 114.6(8) . .
C294 C293 C292 108.7(10) . .
C326 C325 C324 110.5(7) . .
C168 C167 N49 116.2(6) . .
C166 C167 C168 118.8(5) . .
C166 C167 N49 124.8(6) . .
C270 C269 C268 109.3(8) . .
C379 C378 N82 128.0(9) . .
C288 C289 C290 108.4(5) . .
C327 N79 C338 97.2(8) . .
C327 N79 C331 121.3(10) . .
C327 N79 C335 96.4(9) . .
C331 N79 C338 116.9(9) . .
C331 N79 C335 118.0(10) . .
C335 N79 C338 103.0(8) . .
C363 C364 C365 114.0(7) . .
C359 C358 N81 112.4(6) . .
C348 C347 C346 105.4(7) . .
C165 C166 H166 118.6 . .
C167 C166 C165 122.8(6) . .
C167 C166 H166 118.6 . .
C182 C181 H181 121.1 . .
C180 C181 C182 117.9(7) . .
C180 C181 H181 121.1 . .
C247 C252 H252 118.3 . .
C247 C252 C251 123.5(7) . .
C251 C252 H252 118.3 . .
C318 C317 C316 104.4(9) . .
C364 C363 C362 110.1(8) . .
C314 C313 C312 116.4(8) . .
C379 C380 C381 124.3(13) . .
C327 C328 C329 111.3(11) . .
C302 C301 C300 113.0(12) . .
C251 C250 N72 113.7(8) . .
C249 C250 N72 122.4(9) . .
C249 C250 C251 123.4(7) . .
N80 C342 C343 112.3(8) . .
C252 C251 C250 113.4(7) . .
C252 C251 H251 123.3 . .
C250 C251 H251 123.3 . .
C380 C379 C378 130.5(13) . .
C358 C359 C360 115.6(8) . .
C339 C338 N79 110.6(6) . .
C307 C308 C309 125.0(8) . .
C338 C339 C4AA 103.5(5) . .
C177 C178 H178 121.0 . .
C179 C178 C177 118.1(7) . .
C179 C178 H178 121.0 . .
C181 C180 H180 118.3 . .
C179 C180 C181 123.4(6) . .
C179 C180 H180 118.3 . .
C247 C248 H248 120.7 . .
C249 C248 C247 118.5(7) . .
C249 C248 H248 120.7 . .
C178 C179 H179 119.6 . .
C180 C179 C178 120.8(8) . .
C180 C179 H179 119.6 . .
C250 C249 C248 119.6(8) . .
C250 C249 H249 120.2 . .
C248 C249 H249 120.2 . .
C333 C332 C331 131.4(12) . .
N79 C331 C332 123.2(10) . .
N79 C335 C336 105.5(11) . .
C352 C351 C350 107.2(8) . .
C353 C352 C351 136.7(13) . .
C351 C350 N80 108.0(9) . .
N81 C370 C371 117.6(7) . .
C410 N84 C418 137.9(13) . .
C406 N84 C418 102.1(10) . .
C406 N84 C410 118.7(12) . .
C406 N84 C414 85.3(12) . .
C414 N84 C418 85.4(8) . .
C414 N84 C410 106.5(9) . .
N84 C410 C411 174.7(14) . .
C370 C371 C372 111.5(9) . .
N82 C374 C375 121.9(9) . .
C409 C408 C407 143.8(10) . .
N84 C406 C414 48.2(7) . .
C407 C406 N84 121.1(14) . .
C407 C406 C414 153.9(10) . .
C406 C407 C408 136.1(9) . .
C390 N83 C402 108.2(7) . .
C390 N83 C398 132.6(9) . .
C390 N83 C394 111.5(9) . .
C402 N83 C394 115.2(8) . .
C398 N83 C402 90.9(8) . .
C398 N83 C394 97.3(7) . .
N83 C390 C391 114.7(9) . .
C399 C398 N83 108.5(9) . .
C401 C400 C399 126.3(11) . .
C400 C399 C398 124.0(12) . .
N85 C423 C424 109.4(16) . .
C423 N85 C427 125.9(13) . .
C420 N85 C423 153.0(13) . .
C420 N85 C427 80.8(11) . .
N85 C420 C421 159.6(18) . .
N85 C420 C427 51.6(8) . .
C421 C420 C427 115.1(12) . .
C395 C394 N83 112.7(8) . .
N84 C414 C406 46.4(7) . .
C396 C395 C394 107.6(9) . .
N85 C427 C420 47.6(8) . .
H25B C254 H25C 109.5 . .
H25B C254 H25D 109.5 . .
H25C C254 H25D 109.5 . .
C253 C254 H25B 109.5 . .
C253 C254 H25C 109.5 . .
C253 C254 H25D 109.5 . .
N73 C253 C254 128.6(15) . .
C395 C396 C397 110.5(11) . .
C5AA C0AA N1AA 148.5(18) . .
N4AA N4AA C1AA 109.9(11) 2_656 .
C3AA C2AA N0AA 174.6(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P4 O61 1.544(2) .
P4 O62 1.5325(18) .
P4 O63 1.543(2) .
P4 O64 1.538(2) .
P1 O52 1.540(2) .
P1 O51 1.527(2) .
P1 O49 1.5407(19) .
P1 O50 1.549(2) .
P3 O60 1.518(2) .
P3 O59 1.543(2) .
P3 O57 1.542(2) .
P3 O58 1.548(2) .
P2 O56 1.530(2) .
P2 O53 1.548(2) .
P2 O54 1.543(2) .
P2 O55 1.534(2) .
O21 C113 1.218(3) .
O5 C30 1.212(3) .
O1 C10 1.229(3) .
O10 C57 1.235(4) .
N14 H14 0.8800 .
N14 C50 1.364(4) .
N14 C47 1.410(3) .
N68 H68A 0.8800 .
N68 C236 1.414(4) .
N68 C239 1.373(4) .
N32 H32 0.8800 .
N32 C113 1.378(3) .
N32 C110 1.397(4) .
N4 H4 0.8800 .
N4 C7 1.405(4) .
N4 C10 1.375(4) .
N56 C191 1.346(3) .
N56 C190 1.351(4) .
O22 C120 1.237(4) .
N33 H33 0.8800 .
N33 C113 1.377(4) .
N33 C114 1.418(4) .
N40 H40A 0.8800 .
N40 C133 1.380(4) .
N40 C136 1.387(4) .
N57 C191 1.334(4) .
N57 C192 1.333(4) .
N9 H9 0.8800 .
N9 C27 1.408(4) .
N9 C30 1.388(4) .
O37 C199 1.227(4) .
O6 C37 1.226(4) .
N58 H58 0.8800 .
N58 C196 1.410(4) .
N58 C199 1.370(4) .
N63 H63A 0.8800 .
N63 C216 1.395(4) .
N63 C219 1.373(4) .
N15 H15 0.8800 .
N15 C51 1.406(4) .
N15 C50 1.354(4) .
N1 C3 1.340(4) .
N1 C1 1.342(3) .
N17 H17 0.8800 .
N17 C58 1.400(4) .
N17 C57 1.368(4) .
N34 H34 0.8800 .
N34 C119 1.403(4) .
N34 C120 1.369(4) .
N11 H11 0.8800 .
N11 C37 1.356(4) .
N11 C36 1.405(4) .
N3 C3 1.330(4) .
N3 C2 1.332(3) .
N22 H22 0.8800 .
N22 C70 1.399(4) .
N22 C73 1.388(4) .
O18 C100 1.223(4) .
N45 H45A 0.8800 .
N45 C153 1.396(4) .
N45 C156 1.375(4) .
N16 H16 0.8800 .
N16 C57 1.362(4) .
N16 C56 1.417(4) .
N41 H41 0.8800 .
N41 C137 1.419(4) .
N41 C136 1.359(4) .
N55 C192 1.331(3) .
N55 C190 1.347(4) .
O9 C50 1.220(4) .
O17 C93 1.207(4) .
O45 C239 1.211(4) .
N27 H27 0.8800 .
N27 C90 1.410(3) .
N27 C93 1.378(4) .
N12 H12 0.8800 .
N12 C37 1.391(4) .
N12 C38 1.400(4) .
O25 C136 1.223(4) .
O26 C143 1.209(4) .
N50 H50 0.8800 .
N50 C173 1.412(4) .
N50 C176 1.331(5) .
N39 C129 1.334(4) .
N39 C128 1.351(4) .
O38 C206 1.227(4) .
N20 C65 1.337(4) .
N20 C64 1.334(4) .
N10 H10 0.8800 .
N10 C30 1.358(4) .
N10 C31 1.409(4) .
N2 C2 1.346(4) .
N2 C1 1.351(4) .
N35 H35 0.8800 .
N35 C120 1.353(4) .
N35 C121 1.410(4) .
O13 C73 1.221(4) .
N5 H5 0.8800 .
N5 C10 1.357(4) .
N5 C11 1.410(4) .
O2 C17 1.205(4) .
N30 H30 0.8800 .
N30 C100 1.395(4) .
N30 C101 1.391(4) .
N75 C279 1.535(4) .
N75 C283 1.529(4) .
N75 C271 1.530(4) .
N75 C275 1.514(4) .
N28 H28 0.8800 .
N28 C93 1.373(4) .
N28 C94 1.406(4) .
N37 C129 1.342(4) .
N37 C127 1.352(4) .
N42 H42A 0.8800 .
N42 C142 1.423(4) .
N42 C143 1.382(4) .
N60 H60A 0.8800 .
N60 C206 1.361(5) .
N60 C205 1.420(5) .
N38 C128 1.331(4) .
N38 C127 1.328(4) .
N43 H43A 0.8800 .
N43 C143 1.376(5) .
N43 C144 1.403(5) .
N64 H64 0.8800 .
N64 C219 1.357(4) .
N64 C220 1.429(5) .
N29 H29 0.8800 .
N29 C100 1.336(4) .
N29 C99 1.416(4) .
N69 H69A 0.8800 .
N69 C239 1.379(4) .
N69 C240 1.414(4) .
N6 H6 0.8800 .
N6 C17 1.374(5) .
N6 C16 1.419(4) .
N21 C65 1.329(4) .
N21 C66 1.351(4) .
C191 C213 1.474(4) .
N61 H61 0.8800 .
N61 C206 1.363(5) .
N61 C207 1.424(5) .
N59 H59A 0.8800 .
N59 C199 1.371(4) .
N59 C200 1.397(4) .
C7 C6 1.373(4) .
C7 C8 1.377(4) .
N23 H23 0.8800 .
N23 C73 1.341(4) .
N23 C74 1.430(4) .
C192 C233 1.488(4) .
N66 H66 0.8800 .
N66 C227 1.419(5) .
N66 C226 1.370(5) .
N19 C64 1.353(4) .
N19 C66 1.330(4) .
O42 C226 1.219(5) .
N7 H7 0.8800 .
N7 C17 1.374(5) .
N7 C18 1.394(5) .
C3 C44 1.468(4) .
C216 C215 1.394(4) .
C216 C217 1.385(4) .
C2 C24 1.474(4) .
C193 C190 1.472(4) .
C193 C194 1.383(4) .
C193 C198 1.387(4) .
N65 H65 0.8800 .
N65 C225 1.398(5) .
N65 C226 1.367(5) .
C27 C26 1.373(4) .
C27 C28 1.378(4) .
C214 H214 0.9500 .
C214 C213 1.383(4) .
C214 C215 1.387(4) .
N46 H46A 0.8800 .
N46 C156 1.375(5) .
N46 C157 1.437(5) .
C236 C237 1.375(4) .
C236 C235 1.382(4) .
C196 C197 1.369(4) .
C196 C195 1.408(4) .
O41 C219 1.224(4) .
C213 C218 1.391(4) .
C24 C29 1.395(4) .
C24 C25 1.404(4) .
C1 C4 1.455(4) .
C233 C238 1.384(4) .
C233 C234 1.388(4) .
C90 C89 1.361(4) .
C90 C91 1.394(4) .
C215 H215 0.9500 .
C51 C56 1.401(4) .
C51 C52 1.415(5) .
C153 C152 1.379(5) .
C153 C154 1.395(5) .
C110 C109 1.383(4) .
C110 C111 1.384(4) .
C44 C45 1.383(4) .
C44 C49 1.386(4) .
C58 C63 1.396(5) .
C58 C59 1.417(4) .
C133 C134 1.380(5) .
C133 C132 1.403(4) .
N70 H70 0.8800 .
N70 C245 1.391(5) .
N70 C246 1.367(6) .
O14 C80 1.240(4) .
C47 C46 1.391(4) .
C47 C48 1.370(4) .
C137 C142 1.417(4) .
C137 C138 1.362(5) .
C70 C71 1.379(4) .
C70 C69 1.396(5) .
C4 C5 1.380(4) .
C4 C9 1.358(4) .
N25 H25 0.8800 .
N25 C81 1.384(6) .
N25 C80 1.383(6) .
O8 N13 1.194(4) .
C87 C88 1.388(4) .
C87 C65 1.480(4) .
C87 C92 1.376(4) .
C129 C170 1.475(5) .
C107 C108 1.383(4) .
C107 C66 1.473(4) .
C107 C112 1.364(4) .
C36 C31 1.400(5) .
C36 C35 1.412(4) .
C128 C150 1.466(5) .
C119 C114 1.408(4) .
C119 C118 1.387(4) .
C56 C55 1.403(4) .
C218 H218 0.9500 .
C218 C217 1.388(4) .
C217 H217 0.9500 .
C170 C175 1.408(5) .
C170 C171 1.373(4) .
C88 H88 0.9500 .
C88 C89 1.373(4) .
N24 H24 0.8800 .
N24 C79 1.423(6) .
N24 C80 1.373(5) .
C109 H109 0.9500 .
C109 C108 1.381(4) .
O29 C156 1.205(4) .
C173 C174 1.367(4) .
C173 C172 1.394(5) .
C108 H108 0.9500 .
C130 C127 1.460(4) .
C130 C135 1.385(5) .
C130 C131 1.377(5) .
C142 C141 1.386(5) .
C114 C115 1.380(4) .
C238 H238 0.9500 .
C238 C237 1.371(4) .
C237 H237 0.9500 .
N47 H47 0.8800 .
N47 C162 1.402(5) .
N47 C163 1.382(6) .
C6 H6A 0.9500 .
C6 C5 1.359(4) .
C46 H46 0.9500 .
C46 C45 1.400(4) .
C89 H89 0.9500 .
C67 C72 1.372(4) .
C67 C64 1.473(4) .
C67 C68 1.393(5) .
C194 H194 0.9500 .
C194 C195 1.385(4) .
C71 H71 0.9500 .
C71 C72 1.371(4) .
C197 H197 0.9500 .
C197 C198 1.382(4) .
O30 C163 1.213(6) .
C38 C43 1.409(4) .
C38 C39 1.383(4) .
C5 H5A 0.9500 .
C198 H198 0.9500 .
C195 H195 0.9500 .
C31 C32 1.382(4) .
C45 H45 0.9500 .
C11 C16 1.400(5) .
C11 C12 1.399(5) .
C26 H26 0.9500 .
C26 C25 1.376(4) .
C72 H72 0.9500 .
C111 H111 0.9500 .
C111 C112 1.380(4) .
N48 H48A 0.8800 .
N48 C164 1.380(5) .
N48 C163 1.395(6) .
C234 H234 0.9500 .
C234 C235 1.386(5) .
C138 H138 0.9500 .
C138 C139 1.395(5) .
C106 H106 0.9500 .
C106 C101 1.394(5) .
C106 C105 1.366(5) .
C91 H91 0.9500 .
C91 C92 1.389(4) .
C135 H135 0.9500 .
C135 C134 1.365(5) .
O20 N31 1.223(6) .
C48 H48 0.9500 .
C48 C49 1.394(4) .
C29 H29A 0.9500 .
C29 C28 1.365(4) .
C28 H28A 0.9500 .
C134 H134 0.9500 .
C25 H25A 0.9500 .
N31 O19 1.243(5) .
N31 C104 1.429(6) .
O33 C176 1.228(5) .
C280 C279 1.545(5) .
C280 C281 1.530(6) .
C63 H63 0.9500 .
C63 C62 1.371(5) .
C235 H235 0.9500 .
N53 H53A 0.8800 .
N53 C184 1.402(7) .
N53 C183 1.316(7) .
C283 C284 1.524(5) .
C101 C102 1.407(5) .
C207 C212 1.428(6) .
C207 C208 1.364(5) .
C49 H49 0.9500 .
C59 H59 0.9500 .
C59 C60 1.370(5) .
C271 C272 1.509(5) .
N62 O40 1.246(6) .
N62 O39 1.181(5) .
N62 C210 1.444(6) .
C150 C151 1.371(5) .
C150 C155 1.373(5) .
C275 C276 1.543(5) .
C276 C277 1.550(5) .
C35 H35A 0.9500 .
C35 C34 1.362(5) .
C16 C15 1.378(5) .
N74 C263 1.524(5) .
N74 C255 1.539(6) .
N74 C259 1.532(6) .
N74 C267 1.544(7) .
C52 H52 0.9500 .
C52 C53 1.385(5) .
C205 C200 1.407(5) .
C205 C204 1.391(5) .
C175 H175 0.9500 .
C175 C174 1.378(5) .
C144 C149 1.386(6) .
C144 C145 1.413(5) .
C139 H139 0.9500 .
C139 C140 1.380(5) .
C132 H132 0.9500 .
C132 C131 1.392(5) .
C227 C232 1.369(5) .
C227 C228 1.413(6) .
C152 H152 0.9500 .
C152 C151 1.374(5) .
N52 H52A 0.8800 .
N52 C183 1.399(8) .
N52 C182 1.401(8) .
C131 H131 0.9500 .
C43 H43 0.9500 .
C43 C42 1.360(5) .
N13 C41 1.457(5) .
N13 O7 1.260(5) .
C121 C122 1.387(5) .
C121 C126 1.383(6) .
C94 C99 1.402(5) .
C94 C95 1.388(6) .
C92 H92 0.9500 .
C112 H112 0.9500 .
C41 C40 1.377(5) .
C41 C42 1.376(5) .
C55 H55 0.9500 .
C55 C54 1.370(5) .
C151 H151 0.9500 .
C174 H174 0.9500 .
C200 C201 1.389(6) .
C232 H232 0.9500 .
C232 C231 1.356(5) .
C39 H39 0.9500 .
C39 C40 1.372(5) .
C141 H141 0.9500 .
C141 C140 1.385(6) .
C105 H105 0.9500 .
C105 C104 1.420(5) .
C99 C98 1.393(5) .
C18 C23 1.408(5) .
C18 C19 1.376(6) .
C69 H69 0.9500 .
C69 C68 1.378(5) .
C32 H32A 0.9500 .
C32 C33 1.408(5) .
C140 H140 0.9500 .
C272 C273 1.543(5) .
C23 H23A 0.9500 .
C23 C22 1.376(6) .
C245 C240 1.414(6) .
C245 C244 1.397(6) .
O46 C246 1.215(5) .
C277 C278 1.537(8) .
C225 C220 1.405(6) .
C225 C224 1.396(5) .
N76 C295 1.722(6) .
N76 C299 1.609(7) .
N76 C291 1.445(7) .
N76 C287 1.413(7) .
C60 H60 0.9500 .
C60 C61 1.353(5) .
C68 H68 0.9500 .
N77 C303 1.543(7) .
N77 C307 1.684(8) .
N77 C315 1.476(8) .
N77 C311 1.505(6) .
C12 H12A 0.9500 .
C12 C13 1.383(5) .
C9 H9A 0.9500 .
C9 C8 1.372(5) .
C240 C241 1.401(6) .
C54 H54 0.9500 .
C54 C53 1.373(5) .
C281 C282 1.524(5) .
C40 H40 0.9500 .
C81 C82 1.397(6) .
C81 C86 1.349(8) .
C172 H172 0.9500 .
C172 C171 1.385(5) .
C284 C285 1.562(5) .
C53 H53 0.9500 .
C8 H8 0.9500 .
C42 H42 0.9500 .
C74 C79 1.400(6) .
C74 C75 1.385(6) .
C171 H171 0.9500 .
C102 H102 0.9500 .
C102 C103 1.371(6) .
C34 H34A 0.9500 .
C34 C33 1.346(6) .
O11 N18 1.211(6) .
C79 C78 1.381(5) .
C104 C103 1.376(6) .
C33 H33A 0.9500 .
C118 H118 0.9500 .
C118 C117 1.374(5) .
C98 H98 0.9500 .
C98 C97 1.349(6) .
C61 N18 1.490(6) .
C61 C62 1.401(6) .
C149 H149 0.9500 .
C149 C148 1.401(6) .
N78 C319 1.516(6) .
N78 C319 1.517(6) 2_656
N78 C323 1.549(6) 2_656
N78 C323 1.549(6) .
C285 C286 1.537(6) .
O24 N36 1.301(7) .
C115 H115 0.9500 .
C115 C116 1.385(5) .
C273 C274 1.541(6) .
C122 H122 0.9500 .
C122 C123 1.413(6) .
C157 C162 1.397(6) .
C157 C158 1.385(6) .
N36 O23 1.206(7) .
N36 C124 1.488(6) .
C212 H212 0.9500 .
C212 C211 1.365(6) .
C15 H15A 0.9500 .
C15 C14 1.379(6) .
C220 C221 1.368(6) .
C154 H154 0.9500 .
C154 C155 1.374(6) .
C117 H117 0.9500 .
C117 C116 1.350(6) .
C210 C209 1.361(7) .
C210 C211 1.370(6) .
C145 H145 0.9500 .
C145 C146 1.374(7) .
C103 H103 0.9500 .
O15 N26 1.227(7) .
N67 O44 1.195(7) .
N67 C230 1.455(6) .
N67 O43 1.297(6) .
C155 H155 0.9500 .
N18 O12 1.198(6) .
C209 H209 0.9500 .
C209 C208 1.390(6) .
C62 H62 0.9500 .
C208 H208 0.9500 .
C78 H78 0.9500 .
C78 C77 1.348(8) .
C116 H116 0.9500 .
C201 H201 0.9500 .
C201 C202 1.362(6) .
C126 H126 0.9500 .
C126 C125 1.393(6) .
C162 C161 1.358(7) .
C204 H204 0.9500 .
C204 C203 1.369(7) .
C263 C264 1.547(7) .
C255 C256 1.520(7) .
C211 H211 0.9500 .
C164 C169 1.403(6) .
C164 C165 1.416(7) .
C123 H123 0.9500 .
C123 C124 1.374(7) .
C184 C189 1.364(7) .
C184 C185 1.443(7) .
N71 H71A 0.8800 .
N71 C246 1.349(6) .
N71 C247 1.443(7) .
N51 H51 0.8800 .
N51 C176 1.381(6) .
N51 C177 1.393(6) .
C224 H224 0.9500 .
C224 C223 1.338(7) .
C22 H22A 0.9500 .
C22 C21 1.371(7) .
C13 H13 0.9500 .
C13 C14 1.381(6) .
C75 H75 0.9500 .
C75 C76 1.401(6) .
C169 H169 0.9500 .
C169 C168 1.321(6) .
O4 N8 1.192(5) .
C228 H228 0.9500 .
C228 C229 1.376(7) .
C14 H14A 0.9500 .
C146 H146 0.9500 .
C146 C147 1.344(8) .
C124 C125 1.366(7) .
C158 H158 0.9500 .
C158 C159 1.409(7) .
C295 C296 1.551(8) .
C244 H244 0.9500 .
C244 C243 1.301(8) .
C97 H97 0.9500 .
C97 C96 1.373(7) .
C230 C229 1.354(7) .
C230 C231 1.377(6) .
N26 C84 1.496(8) .
N26 O16 1.145(11) .
C229 H229 0.9500 .
C148 H148 0.9500 .
C148 C147 1.386(7) .
C231 H231 0.9500 .
C183 O34 1.234(6) .
C77 H77 0.9500 .
C77 C76 1.361(8) .
N86 C428 1.153(7) .
C319 C320 1.543(7) .
C125 H125 0.9500 .
C304 C305 1.515(9) .
C304 C303 1.480(8) .
C203 H203 0.9500 .
C203 C202 1.348(7) .
C161 H161 0.9500 .
C161 C160 1.415(7) .
C84 C83 1.221(9) .
C84 C85 1.364(8) .
C147 N44 1.439(7) .
C259 C260 1.507(7) .
C241 H241 0.9500 .
C241 C242 1.409(7) .
C256 C257 1.557(8) .
C21 N8 1.477(6) .
C21 C20 1.357(7) .
C76 H76 0.9500 .
C243 H243 0.9500 .
C243 C242 1.398(8) .
N8 O3 1.248(7) .
N44 O27 1.239(7) .
N44 O28 1.157(8) .
C264 C265 1.571(8) .
C82 H82 0.9500 .
C82 C83 1.398(8) .
C83 H83 0.9500 .
C299 C300 1.418(10) .
C297 C296 1.508(10) .
C297 C298 1.295(12) .
C260 C261 1.525(7) .
C267 C268 1.545(8) .
C19 H19 0.9500 .
C19 C20 1.378(7) .
C346 N80 1.482(10) .
C346 C347 1.589(11) .
C202 H202 0.9500 .
C95 H95 0.9500 .
C95 C96 1.377(7) .
C160 H160 0.9500 .
C160 C159 1.373(8) .
C268 C269 1.616(10) .
C189 H189 0.9500 .
C189 C188 1.387(7) .
C223 H223 0.9500 .
C223 C222 1.371(8) .
C428 C429 1.411(9) .
C265 C266 1.500(10) .
C221 H221 0.9500 .
C221 C222 1.427(7) .
N54 C187 1.487(9) .
N54 O35 1.225(8) .
N54 O36 1.232(10) .
C320 C321 1.560(8) .
C305 C306 1.408(9) .
C288 C287 1.474(9) .
C288 C289 1.589(9) .
C185 H185 0.9500 .
C185 C186 1.349(10) .
C159 H159 0.9500 .
C182 C177 1.422(9) .
C182 C181 1.430(7) .
N80 C354 1.568(11) .
N80 C342 1.291(10) .
N80 C350 1.685(11) .
C261 C262 1.607(10) .
C242 H242 0.9500 .
C188 H188 0.9500 .
C188 C187 1.338(8) .
C86 H86 0.9500 .
C86 C85 1.339(9) .
C312 C311 1.523(7) .
C312 C313 1.499(10) .
N81 C362 1.445(11) .
N81 C358 1.507(9) .
N81 C366 1.743(12) .
N81 C370 1.522(9) .
C321 C322 1.621(9) .
C20 H20 0.9500 .
C257 C258 1.557(9) .
C96 H96 0.9500 .
C186 H186 0.9500 .
C186 C187 1.382(11) .
N82 C378 1.505(10) .
N82 C382 1.599(11) .
N82 C374 1.387(12) .
N82 C7AA 1.500(11) .
C307 C308 1.499(13) .
C168 H168 0.9500 .
C168 C167 1.401(8) .
C315 C316 1.423(10) .
C309 C310 1.260(12) .
C309 C308 1.588(10) .
C291 C292 1.470(9) .
O32 N49 1.132(8) .
C348 C347 1.527(11) .
C348 C349 1.634(12) .
C222 H222 0.9500 .
C323 C324 1.529(8) .
C165 H165 0.9500 .
C165 C166 1.381(9) .
C324 C325 1.577(10) .
N49 C167 1.490(9) .
N49 O31 1.256(8) .
C292 C293 1.553(13) .
C362 C363 1.637(14) .
C327 N79 1.344(14) .
C327 C328 1.413(15) .
C247 C252 1.336(9) .
C247 C248 1.392(9) .
C329 C328 1.524(16) .
C329 C330 1.399(17) .
C85 H85 0.9500 .
C316 C317 1.550(13) .
C300 C301 1.531(11) .
C177 C178 1.430(10) .
N72 O48 1.168(10) .
N72 C250 1.488(10) .
N72 O47 1.249(11) .
C293 C294 1.504(14) .
C325 C326 1.527(14) .
C167 C166 1.339(9) .
C269 C270 1.483(13) .
C378 C379 1.361(14) .
C289 C290 1.597(10) .
N79 C338 1.589(11) .
N79 C331 1.389(11) .
N79 C335 1.502(13) .
C364 C363 1.566(14) .
C364 C365 1.602(15) .
C358 C359 1.497(11) .
C166 H166 0.9500 .
C181 H181 0.9500 .
C181 C180 1.404(12) .
C314 C313 1.474(14) .
C252 H252 0.9500 .
C252 C251 1.399(9) .
C317 C318 1.424(18) .
C380 C379 1.281(16) .
C380 C381 1.344(17) .
C301 C302 1.35(2) .
C250 C251 1.439(12) .
C250 C249 1.354(12) .
C342 C343 1.470(16) .
C251 H251 0.9500 .
C359 C360 1.672(14) .
C338 C339 1.557(11) .
C339 C4AA 1.738(10) .
C178 H178 0.9500 .
C178 C179 1.391(9) .
C180 H180 0.9500 .
C180 C179 1.359(12) .
C248 H248 0.9500 .
C248 C249 1.379(9) .
C179 H179 0.9500 .
C249 H249 0.9500 .
C332 C331 1.546(14) .
C332 C333 1.543(16) .
C335 C336 1.703(19) .
C351 C352 1.491(11) .
C351 C350 1.507(18) .
C352 C353 1.157(16) .
C370 C371 1.532(14) .
C418 N84 1.544(14) .
N84 C410 1.540(12) .
N84 C406 1.457(13) .
N84 C414 1.499(15) .
C410 C411 1.569(14) .
C372 C371 1.551(14) .
C375 C374 1.663(16) .
C408 C407 1.624(16) .
C408 C409 1.471(19) .
C406 C407 1.412(19) .
C406 C414 2.00(2) .
N83 C390 1.409(12) .
N83 C402 1.681(14) .
N83 C398 1.529(12) .
N83 C394 1.830(17) .
C390 C391 1.609(16) .
C401 C400 1.417(18) .
C398 C399 1.461(17) .
C400 C399 1.432(17) .
C423 C424 1.536(16) .
C423 N85 1.460(15) .
N85 C420 1.39(2) .
N85 C427 1.480(15) .
C420 C421 1.524(14) .
C420 C427 1.86(2) .
C394 C395 1.642(17) .
C395 C396 1.543(14) .
C254 H25B 0.9800 .
C254 H25C 0.9800 .
C254 H25D 0.9800 .
C254 C253 1.469(14) .
C253 N73 1.242(19) .
C397 C396 1.554(18) .
C0AA N1AA 1.338(19) .
C0AA C5AA 1.10(3) .
N4AA N4AA 1.187(16) 2_656
N4AA C1AA 1.89(2) .
C2AA N0AA 1.719(18) .
C2AA C3AA 1.648(14) .
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
N14 C47 C46 C45 178.2(3) .
N14 C47 C48 C49 -178.3(3) .
N68 C236 C237 C238 -179.3(3) .
N68 C236 C235 C234 179.8(3) .
N32 C110 C109 C108 178.8(3) .
N32 C110 C111 C112 -179.3(3) .
N4 C7 C6 C5 179.6(3) .
N4 C7 C8 C9 -179.4(4) .
N56 C191 C213 C214 5.1(4) .
N56 C191 C213 C218 -174.8(3) .
N33 C114 C115 C116 179.9(4) .
N40 C133 C134 C135 -178.0(3) .
N40 C133 C132 C131 177.7(3) .
N57 C191 C213 C214 -174.2(3) .
N57 C191 C213 C218 5.9(4) .
N57 C192 C233 C238 -176.7(3) .
N57 C192 C233 C234 4.0(4) .
N9 C27 C26 C25 178.5(3) .
N9 C27 C28 C29 -178.4(3) .
N58 C196 C197 C198 -179.5(3) .
N58 C196 C195 C194 179.0(3) .
N63 C216 C215 C214 178.4(3) .
N63 C216 C217 C218 -178.2(3) .
N15 C51 C56 N16 1.2(5) .
N15 C51 C56 C55 -176.9(3) .
N15 C51 C52 C53 179.5(3) .
N1 C3 C44 C45 171.8(3) .
N1 C3 C44 C49 -4.5(5) .
N1 C1 C4 C5 0.7(5) .
N1 C1 C4 C9 179.4(3) .
N17 C58 C63 C62 -178.7(3) .
N17 C58 C59 C60 178.1(3) .
N34 C119 C114 N33 1.4(5) .
N34 C119 C114 C115 179.3(3) .
N34 C119 C118 C117 -179.3(4) .
N11 C36 C31 N10 0.4(5) .
N11 C36 C31 C32 176.2(3) .
N11 C36 C35 C34 -178.7(4) .
N3 C3 C44 C45 -4.3(5) .
N3 C3 C44 C49 179.4(3) .
N3 C2 C24 C29 7.9(5) .
N3 C2 C24 C25 -173.7(3) .
N22 C70 C71 C72 -178.2(3) .
N22 C70 C69 C68 179.4(4) .
N45 C153 C152 C151 178.4(3) .
N45 C153 C154 C155 -176.7(4) .
N16 C56 C55 C54 179.3(4) .
N41 C137 C142 N42 -1.1(4) .
N41 C137 C142 C141 -179.3(3) .
N41 C137 C138 C139 -179.4(3) .
N55 C192 C233 C238 2.2(4) .
N55 C192 C233 C234 -177.2(3) .
N27 C90 C89 C88 177.5(3) .
N27 C90 C91 C92 -177.0(3) .
N12 C38 C43 C42 179.9(4) .
N12 C38 C39 C40 178.9(4) .
N50 C173 C174 C175 -177.7(3) .
N50 C173 C172 C171 178.0(3) .
N39 C129 C170 C175 -174.7(3) .
N39 C129 C170 C171 1.7(5) .
N39 C128 C150 C151 177.2(3) .
N39 C128 C150 C155 -3.8(5) .
N10 C31 C32 C33 -179.9(4) .
N2 C2 C24 C29 -169.8(3) .
N2 C2 C24 C25 8.6(5) .
N2 C1 C4 C5 178.3(3) .
N2 C1 C4 C9 -3.0(5) .
N35 C121 C122 C123 -177.7(3) .
N35 C121 C126 C125 178.4(4) .
N5 C11 C16 N6 0.3(5) .
N5 C11 C16 C15 -177.5(3) .
N5 C11 C12 C13 177.2(4) .
N30 C101 C102 C103 -178.3(4) .
N75 C283 C284 C285 -173.3(3) .
N75 C271 C272 C273 -174.6(3) .
N75 C275 C276 C277 -173.9(3) .
N28 C94 C99 N29 3.2(6) .
N28 C94 C99 C98 -176.0(4) .
N28 C94 C95 C96 177.1(5) .
N37 C129 C170 C175 5.9(5) .
N37 C129 C170 C171 -177.7(3) .
N42 C142 C141 C140 -179.6(3) .
N60 C205 C200 N59 -1.2(5) .
N60 C205 C200 C201 177.6(4) .
N60 C205 C204 C203 -178.7(4) .
N38 C128 C150 C151 -2.9(5) .
N38 C128 C150 C155 176.2(3) .
N43 C144 C149 C148 -179.4(4) .
N43 C144 C145 C146 179.3(4) .
N64 C220 C221 C222 175.3(5) .
N29 C99 C98 C97 179.8(4) .
N69 C240 C241 C242 175.1(4) .
N6 C16 C15 C14 -177.9(4) .
C113 N32 C110 C109 -9.5(4) .
C113 N32 C110 C111 169.4(3) .
C113 N33 C114 C119 -153.2(3) .
C113 N33 C114 C115 28.9(5) .
C191 N56 C190 N55 1.0(4) .
C191 N56 C190 C193 -177.9(2) .
C191 N57 C192 N55 -0.1(4) .
C191 N57 C192 C233 178.6(2) .
C191 C213 C218 C217 178.6(3) .
N61 C207 C212 C211 177.9(3) .
N61 C207 C208 C209 -177.0(3) .
N59 C200 C201 C202 178.4(5) .
C7 N4 C10 O1 5.0(5) .
C7 N4 C10 N5 -174.7(3) .
C7 C6 C5 C4 -1.1(6) .
N23 C74 C79 N24 -1.2(6) .
N23 C74 C79 C78 -179.3(4) .
N23 C74 C75 C76 179.0(4) .
C192 N57 C191 N56 -0.6(4) .
C192 N57 C191 C213 178.6(2) .
C192 N55 C190 N56 -1.6(4) .
C192 N55 C190 C193 177.3(2) .
C192 C233 C238 C237 178.6(3) .
C192 C233 C234 C235 -178.0(3) .
N66 C227 C232 C231 177.3(4) .
N66 C227 C228 C229 -178.2(4) .
N7 C18 C23 C22 179.6(4) .
N7 C18 C19 C20 179.7(5) .
C3 N1 C1 N2 1.6(5) .
C3 N1 C1 C4 179.0(3) .
C3 N3 C2 N2 -0.4(5) .
C3 N3 C2 C24 -177.9(3) .
C3 C44 C45 C46 -176.4(3) .
C3 C44 C49 C48 176.2(3) .
C216 N63 C219 N64 -166.5(3) .
C216 N63 C219 O41 9.4(6) .
C2 N3 C3 N1 1.0(5) .
C2 N3 C3 C44 176.9(3) .
C2 N2 C1 N1 -1.1(5) .
C2 N2 C1 C4 -178.5(3) .
C2 C24 C29 C28 179.0(3) .
C2 C24 C25 C26 -178.9(3) .
C193 C194 C195 C196 1.7(5) .
N65 C225 C220 N64 3.2(6) .
N65 C225 C220 C221 -173.3(4) .
N65 C225 C224 C223 178.5(5) .
C27 N9 C30 O5 3.3(5) .
C27 N9 C30 N10 -175.6(3) .
C27 C26 C25 C24 0.9(6) .
C214 C213 C218 C217 -1.2(4) .
N46 C157 C162 N47 3.5(7) .
N46 C157 C162 C161 -174.1(5) .
N46 C157 C158 C159 177.1(5) .
C236 N68 C239 O45 -0.6(5) .
C236 N68 C239 N69 179.8(3) .
C196 N58 C199 O37 8.1(5) .
C196 N58 C199 N59 -173.8(3) .
C196 C197 C198 C193 -0.3(5) .
C213 C214 C215 C216 -0.5(4) .
C213 C218 C217 C216 -0.1(5) .
C30 N9 C27 C26 -18.3(5) .
C30 N9 C27 C28 161.6(3) .
C30 N10 C31 C36 -157.6(3) .
C30 N10 C31 C32 26.7(5) .
C24 C29 C28 C27 -1.1(6) .
C190 N56 C191 N57 0.2(4) .
C190 N56 C191 C213 -179.1(2) .
C190 N55 C192 N57 1.1(4) .
C190 N55 C192 C233 -177.6(2) .
C190 C193 C194 C195 -179.6(3) .
C190 C193 C198 C197 178.9(3) .
C1 N1 C3 N3 -1.6(5) .
C1 N1 C3 C44 -177.4(3) .
C1 N2 C2 N3 0.4(5) .
C1 N2 C2 C24 177.9(3) .
C1 C4 C5 C6 -178.8(3) .
C1 C4 C9 C8 179.1(4) .
C233 C238 C237 C236 0.8(5) .
C233 C234 C235 C236 -1.9(5) .
C90 N27 C93 O17 13.2(6) .
C90 N27 C93 N28 -167.8(3) .
C90 C91 C92 C87 -1.1(6) .
C215 C216 C217 C218 1.2(5) .
C215 C214 C213 C191 -178.3(3) .
C215 C214 C213 C218 1.6(4) .
C51 N15 C50 N14 -173.9(3) .
C51 N15 C50 O9 6.0(5) .
C51 C56 C55 C54 -2.6(6) .
C51 C52 C53 C54 -2.8(6) .
C50 N14 C47 C46 -12.5(5) .
C50 N14 C47 C48 167.3(3) .
C50 N15 C51 C56 -159.2(3) .
C50 N15 C51 C52 23.2(5) .
C153 N45 C156 N46 -170.3(3) .
C153 N45 C156 O29 11.2(6) .
C153 C152 C151 C150 0.6(6) .
C153 C154 C155 C150 -3.7(7) .
C110 N32 C113 O21 3.5(4) .
C110 N32 C113 N33 -178.3(2) .
C110 C109 C108 C107 0.1(5) .
C110 C111 C112 C107 0.6(6) .
C58 N17 C57 O10 10.2(5) .
C58 N17 C57 N16 -170.1(3) .
C58 C63 C62 C61 -2.4(6) .
C58 C59 C60 C61 3.6(6) .
C133 N40 C136 N41 -170.8(3) .
C133 N40 C136 O25 8.2(5) .
C133 C132 C131 C130 2.3(6) .
N70 C245 C240 N69 -0.7(6) .
N70 C245 C240 C241 177.5(4) .
N70 C245 C244 C243 -176.7(5) .
C47 N14 C50 N15 -173.5(3) .
C47 N14 C50 O9 6.6(5) .
C47 C46 C45 C44 1.0(5) .
C47 C48 C49 C44 -0.6(6) .
C137 N41 C136 N40 177.9(2) .
C137 N41 C136 O25 -1.1(5) .
C137 C142 C141 C140 -1.4(5) .
C137 C138 C139 C140 -1.3(5) .
C70 N22 C73 O13 2.3(5) .
C70 N22 C73 N23 -176.7(3) .
C70 C71 C72 C67 -0.6(6) .
C70 C69 C68 C67 -1.4(7) .
C4 C9 C8 C7 0.7(7) .
N25 C81 C82 C83 178.7(5) .
N25 C81 C86 C85 -179.1(6) .
O8 N13 C41 C40 174.2(5) .
O8 N13 C41 C42 0.8(7) .
C87 C88 C89 C90 -0.6(6) .
C129 N39 C128 N38 0.6(5) .
C129 N39 C128 C150 -179.5(3) .
C129 N37 C127 N38 -2.5(5) .
C129 N37 C127 C130 177.4(3) .
C129 C170 C175 C174 179.9(3) .
C129 C170 C171 C172 -179.5(3) .
C37 N11 C36 C31 155.6(3) .
C37 N11 C36 C35 -27.9(5) .
C37 N12 C38 C43 -162.6(3) .
C37 N12 C38 C39 19.3(5) .
C57 N17 C58 C63 -168.8(3) .
C57 N17 C58 C59 12.5(5) .
C57 N16 C56 C51 154.1(3) .
C57 N16 C56 C55 -27.8(5) .
C136 N40 C133 C134 168.7(3) .
C136 N40 C133 C132 -10.7(5) .
C136 N41 C137 C142 -153.8(3) .
C136 N41 C137 C138 27.8(4) .
C36 N11 C37 O6 -1.7(5) .
C36 N11 C37 N12 178.5(3) .
C36 C31 C32 C33 4.5(6) .
C36 C35 C34 C33 0.5(7) .
C128 N39 C129 N37 -2.4(5) .
C128 N39 C129 C170 178.3(3) .
C128 N38 C127 N37 1.0(5) .
C128 N38 C127 C130 -179.0(3) .
C128 C150 C151 C152 -179.6(4) .
C128 C150 C155 C154 -178.9(4) .
C119 N34 C120 O22 3.3(5) .
C119 N34 C120 N35 -176.5(3) .
C119 C114 C115 C116 2.1(6) .
C119 C118 C117 C116 -2.3(7) .
C56 N16 C57 O10 -2.2(5) .
C56 N16 C57 N17 178.1(3) .
C56 C51 C52 C53 1.8(5) .
C56 C55 C54 C53 1.7(7) .
C217 C216 C215 C214 -0.9(4) .
C170 C175 C174 C173 -2.3(6) .
C239 N68 C236 C237 175.1(3) .
C239 N68 C236 C235 -4.1(5) .
C239 N69 C240 C245 -159.8(3) .
C239 N69 C240 C241 22.1(6) .
C10 N4 C7 C6 -8.3(5) .
C10 N4 C7 C8 171.8(3) .
C10 N5 C11 C16 -156.6(3) .
C10 N5 C11 C12 25.7(5) .
C88 C87 C65 N20 -1.6(5) .
C88 C87 C65 N21 176.6(3) .
C88 C87 C92 C91 0.6(6) .
N24 C79 C78 C77 -175.8(5) .
C109 C110 C111 C112 -0.3(5) .
C173 N50 C176 O33 2.2(8) .
C173 N50 C176 N51 179.8(4) .
C173 C172 C171 C170 1.5(6) .
C108 C107 C66 N21 0.2(6) .
C108 C107 C66 N19 179.4(3) .
C108 C107 C112 C111 -0.5(6) .
C130 C135 C134 C133 -1.7(6) .
C142 N42 C143 O26 -5.5(5) .
C142 N42 C143 N43 172.6(3) .
C142 C137 C138 C139 2.1(5) .
C142 C141 C140 C139 2.3(6) .
C114 N33 C113 O21 3.1(5) .
C114 N33 C113 N32 -175.1(3) .
C114 C119 C118 C117 0.0(6) .
C114 C115 C116 C117 -4.3(7) .
C238 C233 C234 C235 2.7(5) .
C120 N34 C119 C114 148.1(3) .
C120 N34 C119 C118 -32.6(5) .
C120 N35 C121 C122 -24.8(6) .
C120 N35 C121 C126 158.3(4) .
C93 N27 C90 C89 1.6(5) .
C93 N27 C90 C91 179.1(3) .
C93 N28 C94 C99 -161.7(4) .
C93 N28 C94 C95 24.3(7) .
C237 C236 C235 C234 0.6(5) .
N47 C162 C161 C160 177.5(5) .
C6 C7 C8 C9 0.7(6) .
C199 N58 C196 C197 163.3(3) .
C199 N58 C196 C195 -19.0(5) .
C199 N59 C200 C205 -153.7(3) .
C199 N59 C200 C201 27.6(6) .
C100 N30 C101 C106 169.0(3) .
C100 N30 C101 C102 -12.7(5) .
C100 N29 C99 C94 138.6(4) .
C100 N29 C99 C98 -42.2(5) .
C73 N22 C70 C71 179.1(3) .
C73 N22 C70 C69 -3.2(5) .
C73 N23 C74 C79 -150.6(4) .
C73 N23 C74 C75 31.5(6) .
C46 C47 C48 C49 1.5(5) .
C89 C90 C91 C92 0.8(5) .
C194 C193 C190 N56 -173.5(3) .
C194 C193 C190 N55 7.5(4) .
C194 C193 C198 C197 -1.4(5) .
C71 C70 C69 C68 -3.0(6) .
C197 C196 C195 C194 -3.3(4) .
C38 N12 C37 O6 10.1(5) .
C38 N12 C37 N11 -170.1(3) .
C38 C43 C42 C41 -0.2(6) .
C38 C39 C40 C41 2.3(6) .
C5 C4 C9 C8 -2.1(6) .
C156 N45 C153 C152 -6.1(5) .
C156 N45 C153 C154 176.4(4) .
C156 N46 C157 C162 -170.2(4) .
C156 N46 C157 C158 14.0(7) .
C198 C193 C190 N56 6.2(4) .
C198 C193 C190 N55 -172.8(3) .
C198 C193 C194 C195 0.7(5) .
C195 C196 C197 C198 2.7(5) .
C31 N10 C30 O5 3.2(5) .
C31 N10 C30 N9 -177.9(3) .
C31 C36 C35 C34 -2.1(6) .
C31 C32 C33 C34 -6.1(7) .
C45 C44 C49 C48 -0.1(5) .
C11 N5 C10 O1 7.2(5) .
C11 N5 C10 N4 -173.1(3) .
C11 C16 C15 C14 -0.2(6) .
C11 C12 C13 C14 0.6(7) .
C26 C27 C28 C29 1.6(5) .
C65 N20 C64 N19 -0.7(5) .
C65 N20 C64 C67 179.8(3) .
C65 N21 C66 N19 -0.2(6) .
C65 N21 C66 C107 179.0(3) .
C65 C87 C88 C89 -177.7(3) .
C65 C87 C92 C91 178.5(3) .
C72 C67 C64 N20 -2.6(5) .
C72 C67 C64 N19 177.8(3) .
C72 C67 C68 C69 4.7(6) .
C111 C110 C109 C108 0.0(5) .
C64 N20 C65 N21 0.1(5) .
C64 N20 C65 C87 178.2(3) .
C64 N19 C66 N21 -0.3(6) .
C64 N19 C66 C107 -179.4(3) .
C64 C67 C72 C71 -179.4(3) .
C64 C67 C68 C69 -179.5(4) .
N48 C164 C169 C168 -179.7(5) .
N48 C164 C165 C166 177.7(8) .
C234 C233 C238 C237 -2.1(5) .
C138 C137 C142 N42 177.4(3) .
C138 C137 C142 C141 -0.7(4) .
C138 C139 C140 C141 -0.9(6) .
C219 N63 C216 C215 -9.9(5) .
C219 N63 C216 C217 169.5(3) .
C219 N64 C220 C225 -169.2(4) .
C219 N64 C220 C221 7.0(7) .
C106 C101 C102 C103 -0.1(6) .
C106 C105 C104 N31 179.6(4) .
C106 C105 C104 C103 -2.0(6) .
C206 N60 C205 C200 151.3(3) .
C206 N60 C205 C204 -34.9(5) .
C206 N61 C207 C212 -177.0(3) .
C206 N61 C207 C208 5.2(5) .
C127 N37 C129 N39 3.3(5) .
C127 N37 C129 C170 -177.4(3) .
C127 N38 C128 N39 0.0(5) .
C127 N38 C128 C150 -179.9(3) .
C127 C130 C135 C134 -180.0(3) .
C127 C130 C131 C132 179.6(3) .
C91 C90 C89 C88 0.1(5) .
C135 C130 C127 N37 -177.1(3) .
C135 C130 C127 N38 2.8(5) .
C135 C130 C131 C132 -2.4(5) .
O20 N31 C104 C105 -3.1(7) .
O20 N31 C104 C103 178.6(5) .
C48 C47 C46 C45 -1.6(5) .
C66 N21 C65 N20 0.2(5) .
C66 N21 C65 C87 -177.8(3) .
C66 N19 C64 N20 0.7(6) .
C66 N19 C64 C67 -179.7(3) .
C66 C107 C108 C109 179.0(3) .
C66 C107 C112 C111 -179.4(4) .
C29 C24 C25 C26 -0.5(5) .
C28 C27 C26 C25 -1.4(5) .
C134 C133 C132 C131 -1.7(5) .
C25 C24 C29 C28 0.6(5) .
N31 C104 C103 C102 -180.0(4) .
C63 C58 C59 C60 -0.6(5) .
C235 C236 C237 C238 0.0(5) .
N53 C184 C189 C188 178.1(5) .
N53 C184 C185 C186 -177.9(6) .
C279 N75 C283 C284 63.5(4) .
C279 N75 C271 C272 -173.4(3) .
C279 N75 C275 C276 -44.2(4) .
C279 C280 C281 C282 173.3(3) .
C17 N6 C16 C11 149.0(4) .
C17 N6 C16 C15 -33.2(5) .
C17 N7 C18 C23 171.6(4) .
C17 N7 C18 C19 -7.9(7) .
C283 N75 C279 C280 57.5(4) .
C283 N75 C271 C272 -52.0(4) .
C283 N75 C275 C276 -165.0(3) .
C283 C284 C285 C286 68.4(4) .
C101 N30 C100 O18 0.9(5) .
C101 N30 C100 N29 -179.0(3) .
C101 C106 C105 C104 1.2(5) .
C101 C102 C103 C104 -0.7(6) .
C207 N61 C206 O38 4.0(5) .
C207 N61 C206 N60 -174.8(3) .
C207 C212 C211 C210 -0.1(6) .
C49 C44 C45 C46 -0.1(5) .
C143 N42 C142 C137 153.7(3) .
C143 N42 C142 C141 -28.1(5) .
C143 N43 C144 C149 -177.3(3) .
C143 N43 C144 C145 5.4(6) .
C59 C58 C63 C62 0.1(5) .
C59 C60 C61 N18 179.5(4) .
C59 C60 C61 C62 -6.1(7) .
C271 N75 C279 C280 179.5(3) .
C271 N75 C283 C284 -54.9(4) .
C271 N75 C275 C276 73.4(4) .
C271 C272 C273 C274 -175.7(3) .
N62 C210 C209 C208 -179.3(4) .
N62 C210 C211 C212 -179.6(4) .
C275 N75 C279 C280 -59.9(4) .
C275 N75 C283 C284 -175.8(3) .
C275 N75 C271 C272 65.8(4) .
C275 C276 C277 C278 -178.1(4) .
C35 C36 C31 N10 -176.2(3) .
C35 C36 C31 C32 -0.4(5) .
C35 C34 C33 C32 3.5(7) .
C16 N6 C17 O2 -5.2(6) .
C16 N6 C17 N7 173.0(3) .
C16 C11 C12 C13 -0.5(6) .
C16 C15 C14 C13 0.3(7) .
N74 C263 C264 C265 149.9(4) .
N74 C255 C256 C257 -166.0(5) .
N74 C259 C260 C261 173.9(4) .
N74 C267 C268 C269 -173.4(6) .
C52 C51 C56 N16 178.9(3) .
C52 C51 C56 C55 0.8(5) .
O40 N62 C210 C209 174.7(4) .
O40 N62 C210 C211 -2.4(6) .
C205 N60 C206 O38 -6.3(5) .
C205 N60 C206 N61 172.6(3) .
C205 C200 C201 C202 -0.4(7) .
C205 C204 C203 C202 3.2(8) .
C175 C170 C171 C172 -3.0(5) .
C144 N43 C143 O26 15.5(6) .
C144 N43 C143 N42 -162.7(3) .
C144 C149 C148 C147 2.5(7) .
C144 C145 C146 C147 -3.0(7) .
C132 C133 C134 C135 1.5(5) .
C227 N66 C226 O42 4.8(6) .
C227 N66 C226 N65 -174.7(3) .
C227 C232 C231 C230 1.9(7) .
C227 C228 C229 C230 0.1(8) .
C152 C153 C154 C155 5.6(6) .
N52 C182 C177 N51 -9.4(10) .
N52 C182 C177 C178 173.6(7) .
N52 C182 C181 C180 -176.7(8) .
C131 C130 C127 N37 0.8(5) .
C131 C130 C127 N38 -179.2(3) .
C131 C130 C135 C134 2.0(5) .
C43 C38 C39 C40 0.8(6) .
N13 C41 C40 C39 -177.7(4) .
N13 C41 C42 C43 176.7(4) .
C121 N35 C120 O22 0.5(6) .
C121 N35 C120 N34 -179.7(3) .
C121 C122 C123 C124 0.8(6) .
C121 C126 C125 C124 -1.8(7) .
C94 N28 C93 O17 -6.5(7) .
C94 N28 C93 N27 174.5(4) .
C94 C99 C98 C97 -1.0(7) .
C94 C95 C96 C97 -1.7(10) .
C92 C87 C88 C89 0.2(6) .
C92 C87 C65 N20 -179.5(3) .
C92 C87 C65 N21 -1.2(5) .
C112 C107 C108 C109 0.1(6) .
C112 C107 C66 N21 179.0(4) .
C112 C107 C66 N19 -1.8(6) .
C55 C54 C53 C52 1.0(7) .
C151 C150 C155 C154 0.2(6) .
C174 C173 C172 C171 -0.3(5) .
C200 N59 C199 O37 1.1(6) .
C200 N59 C199 N58 -176.9(3) .
C200 C205 C204 C203 -5.1(6) .
C200 C201 C202 C203 -1.5(9) .
C232 C227 C228 C229 0.0(7) .
O39 N62 C210 C209 -3.3(6) .
O39 N62 C210 C211 179.7(4) .
C39 C38 C43 C42 -1.9(6) .
C105 C106 C101 N30 178.2(3) .
C105 C106 C101 C102 -0.2(5) .
C105 C104 C103 C102 1.7(7) .
C99 N29 C100 O18 0.7(5) .
C99 N29 C100 N30 -179.4(3) .
C99 C94 C95 C96 3.1(8) .
C99 C98 C97 C96 2.4(8) .
C18 N7 C17 O2 5.5(7) .
C18 N7 C17 N6 -172.7(4) .
C18 C23 C22 C21 1.6(7) .
C18 C19 C20 C21 -0.4(10) .
C69 C70 C71 C72 4.0(5) .
O7 N13 C41 C40 -8.7(7) .
O7 N13 C41 C42 177.9(5) .
C23 C18 C19 C20 0.2(8) .
C23 C22 C21 N8 179.2(5) .
C23 C22 C21 C20 -1.7(9) .
C245 N70 C246 O46 -1.2(9) .
C245 N70 C246 N71 173.1(4) .
C245 C240 C241 C242 -3.0(7) .
C245 C244 C243 C242 1.5(9) .
C225 N65 C226 N66 178.8(3) .
C225 N65 C226 O42 -0.7(6) .
C225 C220 C221 C222 -8.5(8) .
C225 C224 C223 C222 -2.3(9) .
N76 C295 C296 C297 163.9(5) .
N76 C299 C300 C301 -168.6(6) .
N76 C291 C292 C293 174.0(5) .
C226 N66 C227 C232 179.4(4) .
C226 N66 C227 C228 -2.4(6) .
C226 N65 C225 C220 141.0(4) .
C226 N65 C225 C224 -38.9(6) .
C60 C61 N18 O11 -8.0(8) .
C60 C61 N18 O12 172.9(6) .
C60 C61 C62 C63 5.3(7) .
O19 N31 C104 C105 177.6(5) .
O19 N31 C104 C103 -0.7(7) .
C68 C67 C72 C71 -3.7(6) .
C68 C67 C64 N20 -178.2(4) .
C68 C67 C64 N19 2.2(5) .
N77 C307 C308 C309 -168.1(8) .
N77 C315 C316 C317 -178.0(6) .
C12 C11 C16 N6 178.1(3) .
C12 C11 C16 C15 0.3(5) .
C12 C13 C14 C15 -0.5(7) .
C9 C4 C5 C6 2.4(5) .
C240 N69 C239 N68 -176.2(3) .
C240 N69 C239 O45 4.3(6) .
C240 C245 C244 C243 -3.1(7) .
C240 C241 C242 C243 1.3(8) .
C281 C280 C279 N75 147.5(3) .
C40 C41 C42 C43 3.4(7) .
C81 N25 C80 O14 5.5(6) .
C81 N25 C80 N24 -176.0(3) .
C81 C82 C83 C84 3.0(10) .
C81 C86 C85 C84 -3.3(11) .
C172 C173 C174 C175 0.7(5) .
C8 C7 C6 C5 -0.4(5) .
C42 C41 C40 C39 -4.5(7) .
C74 N23 C73 N22 179.3(3) .
C74 N23 C73 O13 0.3(6) .
C74 C79 C78 C77 2.3(7) .
C74 C75 C76 C77 -1.6(8) .
C171 C170 C175 C174 3.3(5) .
C79 N24 C80 O14 -1.0(6) .
C79 N24 C80 N25 -179.5(3) .
C79 C74 C75 C76 1.1(7) .
C79 C78 C77 C76 -2.9(9) .
C118 C119 C114 N33 -177.9(3) .
C118 C119 C114 C115 0.1(5) .
C118 C117 C116 C115 4.4(8) .
C98 C97 C96 C95 -1.1(10) .
C149 C144 C145 C146 2.1(6) .
C149 C148 C147 C146 -3.4(8) .
C149 C148 C147 N44 176.7(5) .
N78 C319 C320 C321 -175.4(4) .
N78 C323 C324 C325 164.0(5) .
O24 N36 C124 C123 -178.5(5) .
O24 N36 C124 C125 3.0(7) .
C122 C121 C126 C125 1.4(7) .
C122 C123 C124 N36 -179.8(4) .
C122 C123 C124 C125 -1.4(7) .
C80 N25 C81 C82 12.5(7) .
C80 N25 C81 C86 -173.3(4) .
C80 N24 C79 C74 151.1(4) .
C80 N24 C79 C78 -30.8(6) .
C157 N46 C156 N45 -175.8(3) .
C157 N46 C156 O29 2.7(6) .
C157 C162 C161 C160 -4.8(9) .
C157 C158 C159 C160 -1.4(10) .
N36 C124 C125 C126 -179.8(4) .
C212 C207 C208 C209 5.4(5) .
C220 N64 C219 N63 -179.5(4) .
C220 N64 C219 O41 4.8(7) .
C220 C225 C224 C223 -1.4(7) .
C220 C221 C222 C223 4.9(10) .
C154 C153 C152 C151 -4.0(5) .
C210 C209 C208 C207 -2.2(6) .
O23 N36 C124 C123 -2.2(7) .
O23 N36 C124 C125 179.4(5) .
C145 C144 C149 C148 -2.0(6) .
C145 C146 C147 C148 3.7(9) .
C145 C146 C147 N44 -176.4(5) .
O15 N26 C84 C83 -14.2(9) .
O15 N26 C84 C85 178.6(6) .
N67 C230 C229 C228 177.6(5) .
N67 C230 C231 C232 -178.7(5) .
C155 C150 C151 C152 1.4(6) .
N18 C61 C62 C63 -179.9(4) .
C209 C210 C211 C212 3.3(6) .
C62 C61 N18 O11 177.2(5) .
C62 C61 N18 O12 -1.8(8) .
C208 C207 C212 C211 -4.2(5) .
C78 C77 C76 C75 2.5(9) .
C126 C121 C122 C123 -0.9(6) .
C162 N47 C163 O30 -5.3(8) .
C162 N47 C163 N48 179.5(4) .
C162 C157 C158 C159 1.3(8) .
C162 C161 C160 C159 4.7(10) .
C204 C205 C200 N59 -175.2(3) .
C204 C205 C200 C201 3.6(6) .
C204 C203 C202 C201 0.1(9) .
C263 N74 C255 C256 -178.5(5) .
C263 N74 C259 C260 -61.5(5) .
C263 N74 C267 C268 58.6(6) .
C263 C264 C265 C266 -76.0(7) .
C255 N74 C263 C264 172.1(4) .
C255 N74 C259 C260 56.6(5) .
C255 N74 C267 C268 -61.1(5) .
C255 C256 C257 C258 -177.2(6) .
C211 C210 C209 C208 -2.2(6) .
C164 N48 C163 N47 -177.1(4) .
C164 N48 C163 O30 7.6(8) .
C164 C169 C168 C167 3.6(10) .
C164 C165 C166 C167 -0.2(16) .
C123 C124 C125 C126 1.9(8) .
C184 N53 C183 N52 177.4(5) .
C184 N53 C183 O34 -3.8(9) .
C184 C189 C188 C187 4.4(11) .
C184 C185 C186 C187 -5.1(12) .
N71 C247 C252 C251 -179.5(9) .
N71 C247 C248 C249 176.4(9) .
N51 C177 C178 C179 -175.7(9) .
O44 N67 C230 C229 177.3(7) .
O44 N67 C230 C231 -5.8(9) .
C224 C225 C220 N64 -176.9(4) .
C224 C225 C220 C221 6.7(7) .
C224 C223 C222 C221 0.7(10) .
C22 C21 N8 O4 -3.1(9) .
C22 C21 N8 O3 172.2(6) .
C22 C21 C20 C19 1.1(10) .
C176 N50 C173 C174 -178.9(4) .
C176 N50 C173 C172 2.8(6) .
C176 N51 C177 C182 -148.5(6) .
C176 N51 C177 C178 28.5(11) .
C75 C74 C79 N24 176.7(4) .
C75 C74 C79 C78 -1.4(6) .
C163 N47 C162 C157 151.0(5) .
C163 N47 C162 C161 -31.3(7) .
C163 N48 C164 C169 -172.2(5) .
C163 N48 C164 C165 10.8(9) .
C246 N70 C245 C240 156.0(5) .
C246 N70 C245 C244 -30.6(7) .
C246 N71 C247 C252 -171.7(7) .
C246 N71 C247 C248 12.2(11) .
C169 C164 C165 C166 0.7(12) .
C169 C168 C167 N49 -178.8(8) .
C169 C168 C167 C166 -3.1(13) .
C228 C227 C232 C231 -1.0(6) .
C146 C147 N44 O27 -1.9(9) .
C146 C147 N44 O28 179.1(7) .
C158 C157 C162 N47 179.5(4) .
C158 C157 C162 C161 1.8(8) .
C295 N76 C299 C300 -52.7(6) .
C295 N76 C291 C292 -82.0(6) .
C295 N76 C287 C288 -177.2(5) .
C244 C245 C240 N69 -174.4(4) .
C244 C245 C240 C241 3.8(6) .
C244 C243 C242 C241 -0.5(9) .
N26 C84 C83 C82 -178.0(6) .
N26 C84 C85 C86 178.3(6) .
C229 C230 C231 C232 -1.7(8) .
O43 N67 C230 C229 2.7(9) .
O43 N67 C230 C231 179.6(6) .
C148 C147 N44 O27 178.0(6) .
C148 C147 N44 O28 -1.0(10) .
C231 C230 C229 C228 0.7(9) .
C183 N53 C184 C189 172.5(5) .
C183 N53 C184 C185 -6.3(9) .
C183 N52 C182 C177 155.1(6) .
C183 N52 C182 C181 -34.1(10) .
C319 N78 C319 C320 -170.4(5) 2_656
C319 N78 C323 C324 54.6(6) .
C319 N78 C323 C324 -63.9(6) 2_656
C319 C320 C321 C322 -173.1(5) .
C161 C160 C159 C158 -1.5(10) .
C259 N74 C263 C264 -66.6(5) .
C259 N74 C255 C256 61.4(6) .
C259 N74 C267 C268 178.1(4) .
C259 C260 C261 C262 -178.4(5) .
N8 C21 C20 C19 -179.8(6) .
C82 C81 C86 C85 -4.2(9) .
C83 C84 C85 C86 11.0(11) .
C299 N76 C295 C296 -58.9(6) .
C299 N76 C291 C292 169.0(5) .
C299 N76 C287 C288 -70.1(7) .
C299 C300 C301 C302 177.3(14) .
C267 N74 C263 C264 49.9(6) .
C267 N74 C255 C256 -55.1(5) .
C267 N74 C259 C260 177.0(4) .
C267 C268 C269 C270 -78.4(8) .
C19 C18 C23 C22 -0.9(7) .
C346 N80 C342 C343 68.8(10) .
C346 N80 C350 C351 -69.0(9) .
C95 C94 C99 N29 177.5(4) .
C95 C94 C99 C98 -1.7(7) .
C189 C184 C185 C186 3.3(10) .
C189 C188 C187 N54 -179.9(8) .
C189 C188 C187 C186 -5.9(13) .
C305 C304 C303 N77 179.9(5) .
C185 C184 C189 C188 -3.0(9) .
C185 C186 C187 N54 -179.4(8) .
C185 C186 C187 C188 6.5(14) .
C182 N52 C183 N53 179.7(5) .
C182 N52 C183 O34 0.9(9) .
C182 C177 C178 C179 1.2(14) .
C182 C181 C180 C179 5.6(17) .
N80 C346 C347 C348 169.8(6) .
C86 C81 C82 C83 4.7(8) .
N81 C362 C363 C364 -169.2(7) .
N81 C358 C359 C360 -179.3(9) .
N81 C370 C371 C372 -167.3(14) .
C20 C21 N8 O4 177.8(7) .
C20 C21 N8 O3 -6.9(10) .
C303 N77 C307 C308 -44.7(8) .
C303 N77 C315 C316 176.5(6) .
C303 N77 C311 C312 -70.6(6) .
C303 C304 C305 C306 -168.1(6) .
N82 C378 C379 C380 177.9(13) .
C307 N77 C303 C304 -53.2(6) .
C307 N77 C315 C316 -64.6(7) .
C307 N77 C311 C312 175.9(5) .
C168 C167 C166 C165 1.3(16) .
C315 N77 C303 C304 67.5(7) .
C315 N77 C307 C308 -166.1(7) .
C315 N77 C311 C312 55.6(7) .
C315 C316 C317 C318 72.6(10) .
C291 N76 C295 C296 -173.2(6) .
C291 N76 C299 C300 59.4(7) .
C291 N76 C287 C288 62.5(7) .
C291 C292 C293 C294 176.8(7) .
C311 N77 C303 C304 -163.7(5) .
C311 N77 C307 C308 70.0(8) .
C311 N77 C315 C316 51.5(8) .
C311 C312 C313 C314 -59.0(10) .
O32 N49 C167 C168 -6.1(18) .
O32 N49 C167 C166 178.4(13) .
C323 N78 C319 C320 69.3(5) .
C323 N78 C319 C320 -51.6(5) 2_656
C323 N78 C323 C324 176.1(7) 2_656
C323 C324 C325 C326 -70.0(9) .
C165 C164 C169 C168 -2.5(9) .
C287 N76 C295 C296 54.0(7) .
C287 N76 C299 C300 -160.1(6) .
C287 N76 C291 C292 36.4(8) .
C287 C288 C289 C290 180.0(7) .
N49 C167 C166 C165 176.6(11) .
C362 N81 C358 C359 47.5(11) .
C362 N81 C370 C371 -59.7(15) .
C327 N79 C338 C339 -63.9(10) .
C327 N79 C331 C332 177.2(10) .
C327 N79 C335 C336 65.6(14) .
C247 N71 C246 N70 -164.7(6) .
C247 N71 C246 O46 9.6(11) .
C247 C252 C251 C250 1.1(16) .
C247 C248 C249 C250 4.7(17) .
C85 C84 C83 C82 -10.4(10) .
C177 N51 C176 N50 -175.1(6) .
C177 N51 C176 O33 2.6(10) .
C177 C182 C181 C180 -5.8(13) .
C177 C178 C179 C180 -1.6(18) .
N72 C250 C251 C252 176.5(10) .
N72 C250 C249 C248 -178.8(11) .
O31 N49 C167 C168 -178.0(11) .
O31 N49 C167 C166 6.5(18) .
C378 N82 C374 C375 -61.9(12) .
O48 N72 C250 C251 1.2(18) .
O48 N72 C250 C249 173.5(13) .
C289 C288 C287 N76 -161.1(6) .
N79 C327 C328 C329 -174.1(10) .
N79 C338 C339 C4AA 175.7(8) .
C358 N81 C362 C363 72.0(9) .
C358 N81 C370 C371 168.9(12) .
C347 C346 N80 C354 161.6(6) .
C347 C346 N80 C342 33.5(8) .
C347 C346 N80 C350 -71.8(9) .
C181 C182 C177 N51 179.5(7) .
C181 C182 C177 C178 2.6(12) .
C181 C180 C179 C178 -2(2) .
O35 N54 C187 C188 -179.0(10) .
O35 N54 C187 C186 7.0(14) .
C349 C348 C347 C346 -178.5(7) .
C252 C247 C248 C249 0.4(15) .
C313 C312 C311 N77 -165.8(6) .
C366 N81 C362 C363 -170.8(6) .
C366 N81 C358 C359 -70.8(10) .
C366 N81 C370 C371 57.0(14) .
C328 C327 N79 C338 -48.0(14) .
C328 C327 N79 C331 -175.6(12) .
C328 C327 N79 C335 56.0(14) .
C354 N80 C342 C343 -42.1(13) .
C354 N80 C350 C351 40.7(12) .
O47 N72 C250 C251 -178.3(11) .
O47 N72 C250 C249 -5.9(18) .
C342 N80 C350 C351 176.3(8) .
C251 C250 C249 C248 -7.2(19) .
C338 N79 C331 C332 59.1(15) .
C338 N79 C335 C336 164.5(14) .
C310 C309 C308 C307 39.0(12) .
O36 N54 C187 C188 -3.2(15) .
O36 N54 C187 C186 -177.2(10) .
O16 N26 C84 C83 173.4(8) .
O16 N26 C84 C85 6.2(11) .
C248 C247 C252 C251 -3.3(15) .
C298 C297 C296 C295 -175.1(7) .
C381 C380 C379 C378 -157.4(16) .
C249 C250 C251 C252 4.3(18) .
C330 C329 C328 C327 -178.1(11) .
C331 N79 C338 C339 66.7(14) .
C331 N79 C335 C336 -65.1(17) .
C335 N79 C338 C339 -162.2(11) .
C335 N79 C331 C332 -64.7(16) .
C382 N82 C378 C379 141.5(12) .
C382 N82 C374 C375 59.8(10) .
C352 C351 C350 N80 -172.2(7) .
C350 N80 C342 C343 -176.9(9) .
C350 C351 C352 C353 -148.7(15) .
C365 C364 C363 C362 -179.3(7) .
C370 N81 C362 C363 -55.3(9) .
C370 N81 C358 C359 177.4(9) .
C418 N84 C406 C407 65.9(17) .
C418 N84 C406 C414 -84.3(9) .
C418 N84 C414 C406 102.6(10) .
N84 C406 C407 C408 161.6(11) .
C410 N84 C406 C407 -103.6(14) .
C410 N84 C406 C414 106.3(12) .
C410 N84 C414 C406 -118.6(13) .
C374 N82 C378 C379 -105.9(13) .
N83 C398 C399 C400 -167.6(10) .
N83 C394 C395 C396 162.9(9) .
C390 N83 C398 C399 34.5(17) .
C390 N83 C394 C395 -56.0(12) .
C402 N83 C390 C391 173.3(9) .
C402 N83 C398 C399 -81.5(11) .
C402 N83 C394 C395 67.9(11) .
C401 C400 C399 C398 -177.2(12) .
C398 N83 C390 C391 64.4(16) .
C398 N83 C394 C395 162.3(9) .
C423 N85 C420 C421 117(5) .
C423 N85 C420 C427 172(6) .
C423 N85 C427 C420 -175(3) .
C424 C423 N85 C420 100(5) .
C424 C423 N85 C427 -90(3) .
C394 N83 C390 C391 -58.9(12) .
C394 N83 C398 C399 162.9(10) .
C394 C395 C396 C397 178.6(11) .
C414 N84 C406 C407 150.2(15) .
C414 C406 C407 C408 -141(2) .
C333 C332 C331 N79 145.7(12) .
C421 C420 C427 N85 162(2) .
C427 N85 C420 C421 -55(5) .
C409 C408 C407 C406 134(2) .
C7AA N82 C378 C379 32.6(15) .
C7AA N82 C374 C375 161.9(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.002 4265 659 ' '
2 0.250 0.939 0.037 12611 1820 ' '
3 0.500 0.000 0.000 4265 659 ' '
4 0.750 0.439 0.037 12611 1820 ' '
5 0.096 0.297 0.106 20 1 ' '
6 0.596 0.797 0.106 20 1 ' '
7 0.404 0.797 0.394 20 3 ' '
8 0.904 0.297 0.394 20 3 ' '
9 0.096 0.703 0.606 20 1 ' '
10 0.596 0.203 0.606 20 1 ' '
11 0.404 0.203 0.894 20 3 ' '
12 0.904 0.703 0.894 20 3 ' '
