#------------------------------------------------------------------------------
#$Date: 2022-04-19 17:22:03 +0300 (Tue, 19 Apr 2022) $
#$Revision: 274567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560135.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_1560135
loop_
_publ_author_name
'Mateus, Pedro'
'Jacquet, Antoine'
'Méndez-Ardoy, Alejandro'
'Boulloy, Alice'
'Kauffmann, Brice'
'Pecastaings, Gilles'
'Buffeteau, Thierry'
'Ferrand, Yann'
'Bassani, Dario M.'
'Huc, Ivan'
_publ_section_title
;
 Sensing a binding event through charge transport variations using an
 aromatic oligoamide capsule
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3743
_journal_page_last               3750
_journal_paper_doi               10.1039/D0SC06060G
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety
'C H Cl3, C4 H F4 O4, C162 H152 N34 O26'
_chemical_formula_sum            'C167 H154 Cl3 F4 N34 O30'
_chemical_formula_weight         3299.58
_chemical_name_systematic        tetrasucc
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-15 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.990(5)
_cell_length_b                   45.820(9)
_cell_length_c                   40.800(8)
_cell_measurement_reflns_used    117148
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.129
_cell_measurement_theta_min      1.015
_cell_volume                     42973(15)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7227
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            117148
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        20.129
_diffrn_reflns_theta_max         20.129
_diffrn_reflns_theta_min         1.015
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_description       block
_exptl_crystal_F_000             13764
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.00201(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.524
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4116
_refine_ls_number_reflns         38600
_refine_ls_number_restraints     561
_refine_ls_restrained_S_all      1.561
_refine_ls_R_factor_all          0.1869
_refine_ls_R_factor_gt           0.1398
_refine_ls_shift/su_max          3.557
_refine_ls_shift/su_mean         0.027
_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          0.3874
_refine_ls_wR_factor_ref         0.4165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22640
_reflns_number_total             38600
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06060g2.cif
_cod_data_source_block           suc_sq
_cod_depositor_comments
;
   Adding full bibliography for 1560135.cif.

2022-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C334 H307 Cl6 F8 N68 O60'
_cod_original_formula_weight         6598.16
_cod_original_formula_moiety
'2(C H Cl3), C4 H F4 O4, C4 F4 O4, 2(C162 H152 N34 O26)'
_cod_original_formula_units_Z            4
_cod_database_code               1560135
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1_1-C8A_1 = C2_1-C3_1 = N4_1-C4A_1 = C4A_1-C8A_1 = C4A_1-C5_1 = C6_1-C7_1 =
 C8_1-C8A_1
 1.42 with sigma of 0.02
 C3_1-N4_1 = C7_1-C8_1
 1.38 with sigma of 0.02
 C1_1-C2_1 = C5_1-C6_1
 1.37 with sigma of 0.02
 O356-C54
 1.54 with sigma of 0.02
 C54-C53
 1.54 with sigma of 0.02
 C466-C319
 2.8 with sigma of 0.02
 C455-C435 = C466-C435 = C435-C319 = O120-C319
 1.54 with sigma of 0.02
 C55-C22 = C39-C22 = C39-C24 = O240-C22
 1.54 with sigma of 0.02
 C466-C455
 2.8 with sigma of 0.02
 C14-C11
 2.8 with sigma of 0.02
 C54-C53 = C53-C11 = C53-C14 = O356-C54
 1.54 with sigma of 0.02
 C55-C39
 1.54 with sigma of 0.02
 C55-C22
 2.8 with sigma of 0.02
 C7-C66
 2.8 with sigma of 0.02
 C79-C66 = C79-C7
 1.54 with sigma of 0.02
 C53-C14 = C53-C11 = C54-C53
 1.54 with sigma of 0.02
 C34-C19
 1.54 with sigma of 0.02
 O369-C366
 1.45 with sigma of 0.02
 C427-C366 = C427-C25 = N233-C25 = N233-C371 = C77-C371 = C77-C366
 1.39 with sigma of 0.02
 O074-C420
 1.45 with sigma of 0.02
 C61-C2 = C61-C4
 1.54 with sigma of 0.02
 C445-C420
 1.45 with sigma of 0.02
 C4-C2
 2.8 with sigma of 0.02
 C469-C445
 1.54 with sigma of 0.02
 C61-C449
 1.54 with sigma of 0.02
 O162-C347 = O024-C180
 1.25 with sigma of 0.02
 O162-C347
 1.25 with sigma of 0.02
 O029-C347
 1.35 with sigma of 0.02
 O012-C198
 1.35 with sigma of 0.02
 O041-C225
 1.35 with sigma of 0.02
 O018-C180
 1.35 with sigma of 0.02
 C1_1-C3_1 = C2_1-N4_1 = C5_1-C7_1 = C6_1-C8_1
 2.42 with sigma of 0.04
 C1_1-C4A_1 = N4_1-C8A_1 = C4A_1-C8_1
 2.45 with sigma of 0.04
 C1_1-C8_1 = N4_1-C5_1
 2.48 with sigma of 0.04
 C3_1-C4A_1 = C4A_1-C6_1 = C7_1-C8A_1
 2.43 with sigma of 0.04
 C5_1-C7_1 \\sim C4A_1-C6_1 \\sim C6_1-C8_1 \\sim N4_1-C5_1 \\sim C7_1-C8A_1
\\sim C3_1-C4A_1 ~
 C2_1-N4_1 \\sim C1_1-C8_1 \\sim C1_1-C3_1 \\sim C2_1-C8A_1
 with sigma of 0.04
 C1_1-C2_1 \\sim C2_1-C3_1 \\sim C3_1-N4_1 \\sim N4_1-C4A_1 \\sim C1_1-C8A_1
\\sim C4A_1-C5_1 ~
 C5_1-C6_1 \\sim C6_1-C7_1 \\sim C8_1-C8A_1 \\sim C7_1-C8_1 \\sim C4A_1-C8A_1
 with sigma of 0.02
 C1_1-C4A_1 \\sim N4_1-C8A_1 \\sim C5_1-C8A_1 \\sim C4A_1-C8_1
 with sigma of 0.04
3. Restrained planarity
 C1_1, C2_1, C3_1, N4_1, C4A_1, C5_1, C6_1, C7_1, C8_1, C8A_1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Uanis(C7) = Uanis(C79) = Uanis(C66) = Uanis(C44) = Uanis(O369) = Uanis(C366)
Uanis(C14) = Uanis(C53) = Uanis(C11) = Uanis(C54) = Uanis(O356) = Uanis(C388)
Uanis(C24) = Uanis(C55) = Uanis(C39) = Uanis(C22) = Uanis(O240) = Uanis(C376)
Uanis(C61) = Uanis(C449) = Uanis(O443) = Uanis(C1_1)
Uanis(O137) = Uanis(C374) = Uanis(C8) = Uanis(C430) = Uanis(C440)
Uanis(C34) = Uanis(C3) = Uanis(C19) = Uanis(C432) = Uanis(O276)
Uanis(C370) = Uanis(O305) = Uanis(C363) = Uanis(C17) = Uanis(C433) = Uanis(C15)
Uanis(C10) = Uanis(C429) = Uanis(C461) = Uanis(C396) = Uanis(O112)
5. Rigid body (RIGU) restrains
 C1_1, C2_1, C3_1, N4_1, C4A_1, C5_1, C6_1, C7_1, C8_1, C8A_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C463, C93, C434, C453, O391, C423
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C54, C53, O356, C388, C360
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C34, C19, C432, O276, C379
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34, C19, C3, C432, O276, C379
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C14, C11, C53, C54, O356, C388
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C455, C466, C435, C319, O120, C301
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C99, C85, C62, C407, O187, C288
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C468, C421, C457, C352, O178
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C4, C2, C61, C449, O443
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C38, C456, C444, C448
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C320, O312
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C228, C326, C306
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C388, C196, C265, N154, C346, C360
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C410, C392, C425, C261, C263, N149
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C415(H415), C373(H373), C17(H17), C19(H19), C344(H344), C382(H382),
 C421(H421), C434(H434), C456(H456), C39(H39), C62(H62), C166(H166), C246(H246),
  C400(H400), C435(H435), C445(H445), C461(H461), C465(H465), C430(H430),
 C53(H53), C79(H79), C61(H61)
6.b Secondary CH2 refined with riding coordinates:
 C283(H28A,H28B), C352(H35A,H35B), C406(H40A,H40B), C432(H43A,H43B), C448(H44D,
 H44E), C453(H45A,H45B), C22(H22A,H22B), C173(H17A,H17B), C250(H25A,H25B),
 C299(H29A,H29B), C319(H31A,H31B), C396(H39A,H39B), C407(H40F,H40G), C417(H41G,
 H41H), C54(H54A,H54B), C44(H44F,H44G), C374(H37A,H37B), C449(H44K,H44L)
6.c Aromatic/amide H refined with riding coordinates:
 N037(H037), N064(H064), N072(H072), N084(H084), N091(H091), N103(H103),
 N129(H129), N159(H159), N163(H163), N219(H219), N303(H303), C127(H127),
 C135(H135), C165(H165), C171(H171), C190(H190), C191(H191), C192(H192),
 C234(H234), C242(H242), C247(H247), C249(H249), C258(H258), C275(H275),
 C298(H298), C311(H311), C317(H317), C323(H323), C326(H326), C327(H327),
 C333(H333), C339(H339), C342(H342), C353(H353), C355(H355), C363(H363),
 C368(H368), C372(H372), C383(H383), C399(H399), C403(H403), C404(H404),
 C408(H408), C410(H410), C411(H411), C413(H413), C425(H425), C431(H431),
 C439(H439), C447(H447), N016(H016), N026(H026), N038(H038), N046(H046),
 N050(H050), N055(H055), N077(H077), N081(H081), N082(H082), N098(H098),
 N104(H104), N133(H133), N221(H221), C079(H079), C080(H080), C100(H100),
 C114(H114), C122(H122), C128(H128), C140(H140), C144(H144), C170(H170),
 C174(H174), C184(H184), C188(H188), C199(H199), C206(H206), C215(H215),
 C217(H217), C218(H218), C224(H224), C226(H226), C232(H232), C254(H254),
 C266(H266), C271(H271), C278(H278), C280(H280), C281(H281), C285(H285),
 C289(H289), C294(H294), C295(H295), C296(H296), C300(H300), C304(H304),
 C307(H307), C310(H310), C315(H315), C322(H322), C330(H330), C334(H334),
 C336(H336), C341(H341), C350(H350), C357(H357), C359(H359), C360(H360),
 C362(H362), C364(H364), C381(H381), C405(H405), C419(H419), C420(H420),
 N152(H152), N257(H257), C41(H41), C77(H77), C183(H183), C238(H238), C272(H272),
  C324(H324), C375(H375), C446(H446), C2(H2), C6(H6), C7(H7), C8(H8)
6.d Tetrahedral OH refined with riding coordinates:
 O012(H012)
6.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C15(H15A,H15B,H15C), C34(H34A,H34B,H34C), C38(H38A,H38B,
 H38C), C93(H93A,H93B,H93C), C409(H40C,H40D,H40E), C414(H41A,H41B,H41C),
 C418(H41D,H41E,H41F), C433(H43C,H43D,H43E), C444(H44A,H44B,H44C), C454(H45C,
 H45D,H45E), C457(H45F,H45G,H45H), C463(H46A,H46B,H46C), C468(H46D,H46E,H46F),
 C6(H6A,H6B,H6C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C43(H43F,H43G,H43H),
  C55(H55A,H55B,H55C), C85(H85A,H85B,H85C), C99(H99A,H99B,H99C), C273(H27A,H27B,
 H27C), C349(H34D,H34E,H34F), C367(H36A,H36B,H36C), C429(H42A,H42B,H42C),
 C438(H43I,H43J,H43K), C442(H44M,H44N,H44O), C455(H45I,H45J,H45K), C464(H46G,
 H46H,H46I), C466(H46J,H46K,H46L), C469(H46M,H46N,H46O), C440(H44H,H44I,H44J),
 C66(H66A,H66B,H66C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C)
;
_olex2_submission_original_sample_id succ
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cl2 Cl 0.8205(4) 0.51458(16) 0.41518(19) 0.241(3) Uani 1 1 d . . . . .
Cl3 Cl 0.8782(3) 0.50323(11) 0.35609(17) 0.193(2) Uani 1 1 d . . . . .
Cl4 Cl 0.7959(2) 0.46260(11) 0.38098(17) 0.182(2) Uani 1 1 d . . . . .
C415 C 0.8181(8) 0.4989(4) 0.3797(5) 0.152(7) Uani 1 1 d . . . . .
H415 H 0.786877 0.509001 0.367656 0.183 Uiso 1 1 calc R U . . .
Cl5 Cl 0.55366(19) 0.60073(9) 0.47585(11) 0.1267(14) Uani 1 1 d . . . . .
Cl6 Cl 0.5463(3) 0.65946(10) 0.45129(14) 0.195(3) Uani 1 1 d . . . . .
Cl7 Cl 0.4444(3) 0.62450(10) 0.45296(12) 0.1546(18) Uani 1 1 d . . . . .
C373 C 0.5188(7) 0.6245(3) 0.4468(4) 0.125(6) Uani 1 1 d . . . . .
H373 H 0.526502 0.617488 0.424572 0.150 Uiso 1 1 calc R U . . .
F004 F 0.4684(2) 0.51292(10) 0.27310(15) 0.0613(15) Uani 1 1 d . . . . .
F006 F 0.4846(2) 0.47940(11) 0.23645(14) 0.0662(16) Uani 1 1 d . . . . .
F007 F 0.5787(2) 0.51361(12) 0.21510(16) 0.0693(16) Uani 1 1 d . . . . .
F008 F 0.5644(2) 0.54181(11) 0.25710(14) 0.0648(16) Uani 1 1 d . . . . .
O012 O 0.6104(3) 0.47124(14) 0.25393(17) 0.0648(19) Uani 1 1 d D . . . .
H012 H 0.608498 0.456785 0.265704 0.097 Uiso 1 1 calc R U . . .
O018 O 0.4409(3) 0.55137(16) 0.22520(19) 0.071(2) Uani 1 1 d D . . . .
O022 O 0.5901(3) 0.49736(13) 0.2983(2) 0.062(2) Uani 1 1 d . . . . .
O024 O 0.4538(3) 0.51410(17) 0.1887(2) 0.079(2) Uani 1 1 d D . . . .
C039 C 0.4914(5) 0.50868(19) 0.2432(3) 0.057(3) Uani 1 1 d . . . . .
C043 C 0.5590(5) 0.5145(2) 0.2457(3) 0.056(3) Uani 1 1 d . . . . .
C180 C 0.4583(5) 0.5263(3) 0.2162(3) 0.072(4) Uani 1 1 d D . . . .
C198 C 0.5890(4) 0.49354(19) 0.2691(3) 0.047(3) Uani 1 1 d D . . . .
F009 F 0.5805(3) 0.79860(13) 0.78977(19) 0.0789(18) Uani 1 1 d . . . . .
F010 F 0.5640(2) 0.82964(12) 0.74895(16) 0.0765(18) Uani 1 1 d . . . . .
F013 F 0.4680(3) 0.80088(13) 0.73211(18) 0.0770(18) Uani 1 1 d . . . . .
F014 F 0.4857(3) 0.76626(13) 0.76570(17) 0.086(2) Uani 1 1 d . . . . .
O029 O 0.4434(3) 0.8369(2) 0.7824(2) 0.091(3) Uani 1 1 d D . . . .
O041 O 0.6110(3) 0.75901(17) 0.7471(2) 0.096(3) Uani 1 1 d D . . . .
O117 O 0.5858(4) 0.78707(19) 0.7049(3) 0.096(3) Uani 1 1 d . . . . .
O162 O 0.4616(4) 0.7964(2) 0.8160(3) 0.107(3) Uani 1 1 d D . . . .
C175 C 0.4905(4) 0.7947(2) 0.7621(4) 0.066(3) Uani 1 1 d . . . . .
C201 C 0.5597(5) 0.8009(2) 0.7594(3) 0.069(3) Uani 1 1 d . . . . .
C225 C 0.5873(5) 0.7819(2) 0.7342(5) 0.076(4) Uani 1 1 d D . . . .
C347 C 0.4617(5) 0.8104(3) 0.7893(4) 0.094(4) Uani 1 1 d D . . . .
O017 O 0.3140(3) 0.84416(15) 0.75279(19) 0.068(2) Uani 1 1 d . . . . .
O066 O 0.2379(3) 0.80797(19) 0.6440(2) 0.097(3) Uani 1 1 d . . . . .
O069 O 0.3888(3) 0.67312(16) 0.7013(2) 0.097(3) Uani 1 1 d . . . . .
O078 O 0.3154(4) 0.77134(18) 0.8497(3) 0.093(3) Uani 1 1 d . . . . .
O085 O 0.5692(3) 0.65687(17) 0.7678(2) 0.094(3) Uani 1 1 d . . . . .
O094 O 0.4744(4) 0.7483(2) 0.6074(3) 0.104(3) Uani 1 1 d . . . . .
O107 O 0.5236(4) 0.9426(2) 0.7582(3) 0.107(3) Uani 1 1 d . . . . .
O178 O 0.7518(4) 0.63259(19) 0.7047(3) 0.134(3) Uani 1 1 d . . . . .
O216 O 0.3393(4) 0.9458(2) 0.7750(3) 0.110(3) Uani 1 1 d . . . . .
O236 O 0.2311(5) 0.7667(2) 0.6711(3) 0.111(3) Uani 1 1 d . . . . .
O259 O 0.7025(4) 0.6642(2) 0.8220(3) 0.141(4) Uani 1 1 d . . . . .
O260 O 0.3298(5) 0.8975(3) 0.9315(3) 0.152(4) Uani 1 1 d . . . . .
O276 O 0.3802(8) 0.8440(4) 0.5693(3) 0.230(5) Uani 1 1 d . . . . .
O305 O 0.5597(5) 0.6626(2) 0.8940(3) 0.156(3) Uani 1 1 d . . . . .
O312 O 0.3746(5) 0.6838(2) 0.5777(3) 0.141(4) Uani 1 1 d . . . . .
O358 O 0.5442(5) 0.8447(3) 0.9196(3) 0.139(4) Uani 1 1 d . . . . .
O389 O 0.4298(6) 0.7942(3) 0.9379(4) 0.151(5) Uani 1 1 d . . . . .
O391 O 0.6478(7) 0.7518(3) 0.9608(3) 0.187(6) Uani 1 1 d . . . . .
O398 O 0.6443(6) 0.7366(3) 0.5999(3) 0.172(5) Uani 1 1 d . . . . .
N035 N 0.3991(4) 0.79656(17) 0.6562(3) 0.065(3) Uani 1 1 d . . . . .
N036 N 0.3426(3) 0.7688(2) 0.7491(3) 0.070(3) Uani 1 1 d . . . . .
N037 N 0.3441(4) 0.81527(19) 0.7114(3) 0.074(3) Uani 1 1 d . . . . .
H037 H 0.358639 0.798330 0.707656 0.088 Uiso 1 1 calc R U . . .
N052 N 0.3861(4) 0.8703(3) 0.8245(3) 0.088(3) Uani 1 1 d . . . . .
N063 N 0.4107(4) 0.9050(2) 0.7165(4) 0.086(3) Uani 1 1 d . . . . .
N064 N 0.3589(4) 0.7187(2) 0.7179(4) 0.080(3) Uani 1 1 d . . . . .
H064 H 0.350230 0.735587 0.710150 0.096 Uiso 1 1 calc R U . . .
N072 N 0.3777(4) 0.9001(2) 0.7785(4) 0.082(3) Uani 1 1 d . . . . .
H072 H 0.392893 0.885898 0.767833 0.099 Uiso 1 1 calc R U . . .
N084 N 0.5562(4) 0.8404(2) 0.8654(3) 0.084(3) Uani 1 1 d . . . . .
H084 H 0.567254 0.828166 0.850815 0.101 Uiso 1 1 calc R U . . .
N086 N 0.5499(4) 0.8705(2) 0.8194(3) 0.073(3) Uani 1 1 d . . . . .
N091 N 0.5493(4) 0.8962(2) 0.7731(3) 0.079(3) Uani 1 1 d . . . . .
H091 H 0.562628 0.880259 0.764900 0.095 Uiso 1 1 calc R U . . .
N103 N 0.4683(4) 0.7508(2) 0.6630(3) 0.074(3) Uani 1 1 d . . . . .
H103 H 0.456411 0.761726 0.678742 0.089 Uiso 1 1 calc R U . . .
N111 N 0.6557(4) 0.7255(2) 0.6982(4) 0.093(3) Uani 1 1 d . . . . .
N129 N 0.3243(5) 0.7316(3) 0.6581(4) 0.101(4) Uani 1 1 d . . . . .
H129 H 0.313121 0.741607 0.674697 0.122 Uiso 1 1 calc R U . . .
N141 N 0.4985(4) 0.72377(19) 0.7034(4) 0.089(4) Uani 1 1 d . . . . .
N143 N 0.6743(4) 0.7032(2) 0.7515(4) 0.093(4) Uani 1 1 d . . . . .
N145 N 0.5103(4) 0.7145(2) 0.8146(3) 0.091(3) Uani 1 1 d . . . . .
N149 N 0.4819(4) 0.7503(2) 0.8514(3) 0.091(3) Uani 1 1 d . . . . .
N156 N 0.5973(5) 0.7875(3) 0.8714(3) 0.087(3) Uani 1 1 d . . . . .
N157 N 0.5801(4) 0.8004(3) 0.6265(3) 0.086(3) Uani 1 1 d . . . . .
N159 N 0.5226(4) 0.7000(2) 0.7522(4) 0.081(3) Uani 1 1 d . . . . .
H159 H 0.506803 0.715293 0.760404 0.097 Uiso 1 1 calc R U . . .
N163 N 0.6678(4) 0.7110(2) 0.8120(4) 0.091(3) Uani 1 1 d . . . . .
H163 H 0.657904 0.722896 0.796567 0.109 Uiso 1 1 calc R U . . .
N176 N 0.4064(4) 0.8380(3) 0.8677(4) 0.097(3) Uani 1 1 d . . . . .
N177 N 0.6330(4) 0.7477(2) 0.8449(4) 0.086(3) Uani 1 1 d . . . . .
N182 N 0.2462(5) 0.7813(3) 0.6485(4) 0.096(4) Uani 1 1 d . . . . .
N186 N 0.5034(6) 0.8687(3) 0.6210(3) 0.106(4) Uani 1 1 d . . . . .
N219 N 0.4471(5) 0.7865(3) 0.8827(3) 0.100(3) Uani 1 1 d . . . . .
H219 H 0.442568 0.795519 0.864386 0.120 Uiso 1 1 calc R U . . .
N243 N 0.4726(5) 0.8873(3) 0.6368(4) 0.100(4) Uani 1 1 d . . . . .
N303 N 0.6353(5) 0.7498(2) 0.6516(4) 0.089(4) Uani 1 1 d . . . . .
H303 H 0.624574 0.763656 0.664344 0.107 Uiso 1 1 calc R U . . .
C3 C 0.4235(12) 0.8432(5) 0.4833(5) 0.230(5) Uani 1 1 d . . . . .
H3A H 0.464050 0.841682 0.489034 0.346 Uiso 1 1 calc R U . . .
H3B H 0.418689 0.856577 0.465310 0.346 Uiso 1 1 calc R U . . .
H3C H 0.408908 0.824376 0.476980 0.346 Uiso 1 1 calc R U . . .
C15 C 0.6497(8) 0.6444(3) 0.9453(5) 0.156(3) Uani 1 1 d . . . . .
H15A H 0.630653 0.662959 0.946620 0.234 Uiso 1 1 calc R U . . .
H15B H 0.687567 0.646856 0.936133 0.234 Uiso 1 1 calc R U . . .
H15C H 0.653565 0.636130 0.966876 0.234 Uiso 1 1 calc R U . . .
C17 C 0.6106(8) 0.6222(4) 0.9217(5) 0.156(3) Uani 1 1 d . . . . .
H17 H 0.574363 0.617562 0.932903 0.187 Uiso 1 1 calc R U . . .
C19 C 0.3908(11) 0.8541(5) 0.5120(5) 0.230(5) Uani 1 1 d D . . . .
H19 H 0.403113 0.874151 0.516867 0.277 Uiso 1 1 calc R U . . .
C34 C 0.3229(10) 0.8532(5) 0.5090(5) 0.230(5) Uani 1 1 d D . . . .
H34A H 0.309858 0.833341 0.509948 0.346 Uiso 1 1 calc R U . . .
H34B H 0.310762 0.861688 0.488447 0.346 Uiso 1 1 calc R U . . .
H34C H 0.306375 0.864088 0.526656 0.346 Uiso 1 1 calc R U . . .
C38 C 0.3081(11) 0.9109(6) 1.0168(4) 0.262(12) Uani 1 1 d . . . . .
H38A H 0.285575 0.924453 1.029252 0.393 Uiso 1 1 calc R U . . .
H38B H 0.348396 0.912549 1.023122 0.393 Uiso 1 1 calc R U . . .
H38C H 0.294912 0.891365 1.021100 0.393 Uiso 1 1 calc R U . . .
C083 C 0.3439(5) 0.7451(3) 0.8037(4) 0.072(4) Uani 1 1 d . . . . .
C93 C 0.6619(14) 0.7726(7) 1.0514(6) 0.287(15) Uani 1 1 d . . . . .
H93A H 0.667383 0.761156 1.070895 0.431 Uiso 1 1 calc R U . . .
H93B H 0.623408 0.780699 1.050981 0.431 Uiso 1 1 calc R U . . .
H93C H 0.689965 0.788153 1.051219 0.431 Uiso 1 1 calc R U . . .
C097 C 0.3504(4) 0.7448(2) 0.7702(5) 0.082(4) Uani 1 1 d . . . . .
C106 C 0.5340(4) 0.8940(3) 0.8069(4) 0.071(4) Uani 1 1 d . . . . .
C115 C 0.3300(5) 0.7936(2) 0.7632(4) 0.067(3) Uani 1 1 d . . . . .
C118 C 0.3411(5) 0.8346(3) 0.6821(4) 0.080(4) Uani 1 1 d . . . . .
C123 C 0.3250(5) 0.7712(3) 0.8167(4) 0.074(4) Uani 1 1 d . . . . .
C127 C 0.3184(5) 0.7957(3) 0.7969(4) 0.077(3) Uani 1 1 d . . . . .
H127 H 0.306458 0.813296 0.805882 0.093 Uiso 1 1 calc R U . . .
C135 C 0.3115(5) 0.8607(2) 0.6823(3) 0.072(3) Uani 1 1 d . . . . .
H135 H 0.293866 0.867735 0.701127 0.087 Uiso 1 1 calc R U . . .
C139 C 0.3668(5) 0.8228(3) 0.6542(3) 0.072(4) Uani 1 1 d . . . . .
C146 C 0.3807(5) 0.9274(2) 0.7276(5) 0.076(4) Uani 1 1 d . . . . .
C164 C 0.4279(6) 0.9067(2) 0.6835(5) 0.088(4) Uani 1 1 d . . . . .
C165 C 0.5070(5) 0.9190(3) 0.8226(4) 0.079(4) Uani 1 1 d . . . . .
H165 H 0.498001 0.936317 0.811867 0.095 Uiso 1 1 calc R U . . .
C171 C 0.4814(5) 0.8600(3) 0.6850(3) 0.074(4) Uani 1 1 d . . . . .
H171 H 0.472905 0.857558 0.707002 0.089 Uiso 1 1 calc R U . . .
C190 C 0.3529(5) 0.7192(3) 0.8210(4) 0.085(4) Uani 1 1 d . . . . .
H190 H 0.347755 0.718898 0.843549 0.102 Uiso 1 1 calc R U . . .
C191 C 0.4959(5) 0.9139(3) 0.8558(4) 0.086(4) Uani 1 1 d . . . . .
H191 H 0.477610 0.928730 0.867419 0.104 Uiso 1 1 calc R U . . .
C192 C 0.5149(5) 0.8390(3) 0.6694(4) 0.084(4) Uani 1 1 d . . . . .
H192 H 0.529611 0.822667 0.680121 0.100 Uiso 1 1 calc R U . . .
C193 C 0.4612(5) 0.8836(2) 0.6693(5) 0.078(4) Uani 1 1 d . . . . .
C200 C 0.3288(5) 0.8193(3) 0.7418(4) 0.071(4) Uani 1 1 d . . . . .
C204 C 0.5249(6) 0.8447(4) 0.6351(4) 0.088(4) Uani 1 1 d . . . . .
C211 C 0.4227(5) 0.7886(3) 0.6286(4) 0.074(3) Uani 1 1 d . . . . .
C213 C 0.6563(6) 0.7249(3) 0.6663(5) 0.090(4) Uani 1 1 d . . . . .
C214 C 0.5377(5) 0.8681(2) 0.8522(5) 0.090(5) Uani 1 1 d . . . . .
C228 C 0.7020(5) 0.6767(3) 0.7016(5) 0.099(4) Uani 1 1 d . . . . .
C230 C 0.2761(6) 0.7674(3) 0.6192(5) 0.090(4) Uani 1 1 d . . . . .
C234 C 0.4221(6) 0.8015(3) 0.5984(4) 0.099(4) Uani 1 1 d . . . . .
H234 H 0.441099 0.794070 0.580237 0.119 Uiso 1 1 calc R U . . .
C235 C 0.3839(5) 0.8633(3) 0.8579(5) 0.081(4) Uani 1 1 d . . . . .
C242 C 0.4106(7) 0.9303(3) 0.6640(5) 0.125(6) Uani 1 1 d . . . . .
H242 H 0.420879 0.931363 0.642050 0.150 Uiso 1 1 calc R U . . .
C244 C 0.5439(5) 0.6801(3) 0.7746(5) 0.079(4) Uani 1 1 d . . . . .
C247 C 0.3691(6) 0.6944(3) 0.8056(5) 0.098(5) Uani 1 1 d . . . . .
H247 H 0.376576 0.677679 0.817869 0.117 Uiso 1 1 calc R U . . .
C248 C 0.3622(5) 0.8400(3) 0.6254(3) 0.072(3) Uani 1 1 d . . . . .
C249 C 0.3746(5) 0.6934(2) 0.7717(5) 0.092(5) Uani 1 1 d . . . . .
H249 H 0.386709 0.676076 0.762219 0.110 Uiso 1 1 calc R U . . .
C253 C 0.3628(5) 0.7175(3) 0.7511(5) 0.092(4) Uani 1 1 d . . . . .
C255 C 0.6813(6) 0.7010(3) 0.7163(6) 0.108(5) Uani 1 1 d . . . . .
C258 C 0.5098(5) 0.8893(3) 0.8723(4) 0.086(4) Uani 1 1 d . . . . .
H258 H 0.501998 0.886362 0.894384 0.103 Uiso 1 1 calc R U . . .
C261 C 0.5178(6) 0.7036(3) 0.8733(4) 0.108(4) Uani 1 1 d . . . . .
C262 C 0.6892(6) 0.6853(3) 0.8013(7) 0.109(6) Uani 1 1 d . . . . .
C263 C 0.5038(5) 0.7228(3) 0.8458(4) 0.085(4) Uani 1 1 d . . . . .
C270 C 0.6584(5) 0.7225(4) 0.8451(6) 0.101(5) Uani 1 1 d . . . . .
C275 C 0.3312(5) 0.8676(2) 0.6257(4) 0.083(4) Uani 1 1 d . . . . .
H275 H 0.327444 0.878706 0.606713 0.099 Uiso 1 1 calc R U . . .
C282 C 0.5585(6) 0.8244(4) 0.6149(4) 0.086(4) Uani 1 1 d . . . . .
C283 C 0.2796(6) 0.7918(3) 0.8641(4) 0.101(5) Uani 1 1 d . . . . .
H28A H 0.242510 0.792151 0.852431 0.121 Uiso 1 1 calc R U . . .
H28B H 0.297130 0.810997 0.861910 0.121 Uiso 1 1 calc R U . . .
C284 C 0.3132(6) 0.7405(3) 0.6243(6) 0.106(5) Uani 1 1 d . . . . .
C286 C 0.3675(6) 0.8966(3) 0.8119(6) 0.097(5) Uani 1 1 d . . . . .
C291 C 0.4584(6) 0.7594(3) 0.6341(5) 0.087(5) Uani 1 1 d . . . . .
C293 C 0.3642(5) 0.9258(3) 0.7621(5) 0.089(5) Uani 1 1 d . . . . .
C297 C 0.3663(5) 0.6981(3) 0.6951(5) 0.092(4) Uani 1 1 d . . . . .
C298 C 0.3095(5) 0.8762(3) 0.6524(4) 0.085(4) Uani 1 1 d . . . . .
H298 H 0.290639 0.894163 0.652253 0.102 Uiso 1 1 calc R U . . .
C306 C 0.7251(6) 0.6549(3) 0.7206(6) 0.105(5) Uani 1 1 d . . . . .
C311 C 0.3389(6) 0.9160(3) 0.8348(5) 0.091(4) Uani 1 1 d . . . . .
H311 H 0.324152 0.933512 0.826520 0.109 Uiso 1 1 calc R U . . .
C316 C 0.5231(5) 0.6988(3) 0.7186(5) 0.084(4) Uani 1 1 d . . . . .
C317 C 0.5432(5) 0.6766(2) 0.6988(5) 0.077(4) Uani 1 1 d . . . . .
H317 H 0.557739 0.659572 0.708275 0.092 Uiso 1 1 calc R U . . .
C320 C 0.3596(7) 0.6979(3) 0.6062(5) 0.108(5) Uani 1 1 d . . . . .
C323 C 0.7207(6) 0.6560(3) 0.7558(6) 0.123(6) Uani 1 1 d . . . . .
H323 H 0.733289 0.641094 0.769579 0.147 Uiso 1 1 calc R U . . .
C326 C 0.7050(6) 0.6774(3) 0.6651(5) 0.102(4) Uani 1 1 d . . . . .
H326 H 0.721372 0.661969 0.653645 0.123 Uiso 1 1 calc R U . . .
C327 C 0.3782(7) 0.9519(3) 0.6779(6) 0.119(6) Uani 1 1 d . . . . .
H327 H 0.367382 0.968148 0.665588 0.143 Uiso 1 1 calc R U . . .
C333 C 0.5183(5) 0.7053(3) 0.6516(4) 0.086(4) Uani 1 1 d . . . . .
H333 H 0.518636 0.707623 0.629008 0.103 Uiso 1 1 calc R U . . .
C337 C 0.3342(7) 0.7259(3) 0.6011(5) 0.105(5) Uani 1 1 d . . . . .
C338 C 0.4964(6) 0.7255(3) 0.6713(4) 0.072(4) Uani 1 1 d . . . . .
C339 C 0.5499(5) 0.6700(3) 0.8351(4) 0.101(5) Uani 1 1 d . . . . .
H339 H 0.567458 0.652249 0.830218 0.121 Uiso 1 1 calc R U . . .
C342 C 0.6832(5) 0.7010(3) 0.6490(4) 0.109(5) Uani 1 1 d . . . . .
H342 H 0.685650 0.701876 0.626321 0.131 Uiso 1 1 calc R U . . .
C343 C 0.6236(6) 0.7613(4) 0.8735(4) 0.077(4) Uani 1 1 d . . . . .
C344 C 0.2695(7) 0.7859(3) 0.8992(4) 0.117(5) Uani 1 1 d . . . . .
H344 H 0.306688 0.786011 0.911240 0.140 Uiso 1 1 calc R U . . .
C348 C 0.5465(6) 0.9185(3) 0.7519(4) 0.087(4) Uani 1 1 d . . . . .
C352 C 0.7777(7) 0.6093(3) 0.7217(5) 0.137(4) Uani 1 1 d . . . . .
H35A H 0.748293 0.599059 0.734048 0.165 Uiso 1 1 calc R U . . .
H35B H 0.806506 0.616817 0.737132 0.165 Uiso 1 1 calc R U . . .
C353 C 0.3681(7) 0.6899(3) 0.6364(5) 0.107(5) Uani 1 1 d . . . . .
H353 H 0.385253 0.671930 0.640721 0.129 Uiso 1 1 calc R U . . .
C354 C 0.3555(7) 0.8851(5) 0.8765(5) 0.120(7) Uani 1 1 d . . . . .
C355 C 0.3609(6) 0.9498(3) 0.7108(5) 0.098(5) Uani 1 1 d . . . . .
H355 H 0.336657 0.963584 0.720197 0.117 Uiso 1 1 calc R U . . .
C363 C 0.5953(8) 0.6363(4) 0.8881(5) 0.156(3) Uani 1 1 d . . . . .
H363 H 0.606641 0.629395 0.867734 0.187 Uiso 1 1 calc R U . . .
C365 C 0.3532(5) 0.7065(3) 0.6611(4) 0.078(4) Uani 1 1 d . . . . .
C368 C 0.5418(6) 0.6794(3) 0.6675(5) 0.098(5) Uani 1 1 d . . . . .
H368 H 0.556277 0.664367 0.654621 0.117 Uiso 1 1 calc R U . . .
C370 C 0.5405(9) 0.6770(5) 0.8686(6) 0.156(3) Uani 1 1 d . . . . .
C372 C 0.3327(6) 0.9111(3) 0.8647(5) 0.088(4) Uani 1 1 d . . . . .
H372 H 0.313685 0.924169 0.878308 0.105 Uiso 1 1 calc R U . . .
C377 C 0.6963(6) 0.6810(3) 0.7666(6) 0.101(5) Uani 1 1 d . . . . .
C379 C 0.3875(6) 0.8287(3) 0.5980(4) 0.103(4) Uani 1 1 d . . . . .
C380 C 0.6375(7) 0.7489(4) 0.9021(5) 0.106(5) Uani 1 1 d . . . . .
C382 C 0.4135(9) 0.6416(3) 0.5507(5) 0.145(7) Uani 1 1 d . . . . .
H382 H 0.437865 0.654592 0.537710 0.174 Uiso 1 1 calc R U . . .
C383 C 0.3785(7) 0.8501(4) 0.9240(4) 0.112(5) Uani 1 1 d . . . . .
H383 H 0.378385 0.845394 0.946131 0.134 Uiso 1 1 calc R U . . .
C384 C 0.4302(6) 0.8023(4) 0.9095(6) 0.101(5) Uani 1 1 d . . . . .
C385 C 0.5854(6) 0.8019(4) 0.8990(4) 0.095(4) Uani 1 1 d . . . . .
C386 C 0.5343(5) 0.6879(3) 0.8100(5) 0.085(4) Uani 1 1 d . . . . .
C390 C 0.5595(7) 0.8304(4) 0.8952(4) 0.096(5) Uani 1 1 d . . . . .
C392 C 0.4683(6) 0.7611(3) 0.8801(4) 0.096(4) Uani 1 1 d . . . . .
C393 C 0.6083(9) 0.7843(3) 0.6067(5) 0.122(6) Uani 1 1 d . . . . .
C394 C 0.4015(6) 0.8323(4) 0.8988(5) 0.106(5) Uani 1 1 d . . . . .
C399 C 0.5678(9) 0.8332(4) 0.5831(6) 0.141(7) Uani 1 1 d . . . . .
H399 H 0.552421 0.850255 0.574180 0.169 Uiso 1 1 calc R U . . .
C403 C 0.2957(7) 0.7647(4) 0.5638(4) 0.104(4) Uani 1 1 d . . . . .
H403 H 0.293304 0.772874 0.543021 0.125 Uiso 1 1 calc R U . . .
C404 C 0.6791(7) 0.7078(3) 0.8733(5) 0.107(5) Uani 1 1 d . . . . .
H404 H 0.699335 0.690227 0.872392 0.129 Uiso 1 1 calc R U . . .
C406 C 0.4026(11) 0.6553(4) 0.5821(5) 0.209(12) Uani 1 1 d . . . . .
H40A H 0.439175 0.657845 0.594041 0.250 Uiso 1 1 calc R U . . .
H40B H 0.377867 0.642817 0.595050 0.250 Uiso 1 1 calc R U . . .
C408 C 0.6677(7) 0.7207(4) 0.9004(5) 0.120(5) Uani 1 1 d . . . . .
H408 H 0.679184 0.711780 0.919975 0.144 Uiso 1 1 calc R U . . .
C409 C 0.2301(9) 0.8102(3) 0.9124(4) 0.157(8) Uani 1 1 d . . . . .
H40C H 0.195908 0.811884 0.898728 0.236 Uiso 1 1 calc R U . . .
H40D H 0.250826 0.828438 0.912394 0.236 Uiso 1 1 calc R U . . .
H40E H 0.219023 0.805584 0.934388 0.236 Uiso 1 1 calc R U . . .
C410 C 0.4837(6) 0.7409(3) 0.9099(4) 0.119(5) Uani 1 1 d . . . . .
H410 H 0.477612 0.747566 0.931148 0.143 Uiso 1 1 calc R U . . .
C411 C 0.2715(7) 0.7786(3) 0.5896(4) 0.100(5) Uani 1 1 d . . . . .
H411 H 0.251830 0.796135 0.586382 0.120 Uiso 1 1 calc R U . . .
C413 C 0.6248(9) 0.7900(4) 0.5753(5) 0.129(6) Uani 1 1 d . . . . .
H413 H 0.648822 0.777800 0.563423 0.155 Uiso 1 1 calc R U . . .
C414 C 0.2410(11) 0.7551(3) 0.9015(6) 0.228(13) Uani 1 1 d . . . . .
H41A H 0.270004 0.740374 0.898240 0.342 Uiso 1 1 calc R U . . .
H41B H 0.210964 0.753252 0.885026 0.342 Uiso 1 1 calc R U . . .
H41C H 0.224370 0.752672 0.922816 0.342 Uiso 1 1 calc R U . . .
C418 C 0.4472(10) 0.6139(3) 0.5578(5) 0.170(8) Uani 1 1 d . . . . .
H41D H 0.424343 0.601252 0.571191 0.256 Uiso 1 1 calc R U . . .
H41E H 0.482868 0.618656 0.569059 0.256 Uiso 1 1 calc R U . . .
H41F H 0.455651 0.604262 0.537508 0.256 Uiso 1 1 calc R U . . .
C421 C 0.8056(7) 0.5888(3) 0.6991(5) 0.144(5) Uani 1 1 d . . . . .
H421 H 0.777073 0.584452 0.681740 0.173 Uiso 1 1 calc R U . . .
C422 C 0.3557(6) 0.8764(4) 0.9101(7) 0.138(7) Uani 1 1 d . . . . .
C423 C 0.6250(8) 0.7649(5) 0.9320(4) 0.132(6) Uani 1 1 d . . . . .
C425 C 0.5055(7) 0.7144(4) 0.9053(5) 0.126(5) Uani 1 1 d . . . . .
H425 H 0.513011 0.702517 0.923351 0.151 Uiso 1 1 calc R U . . .
C431 C 0.3229(7) 0.7391(4) 0.5683(6) 0.136(7) Uani 1 1 d . . . . .
H431 H 0.335404 0.729093 0.549910 0.164 Uiso 1 1 calc R U . . .
C432 C 0.4132(12) 0.8341(5) 0.5388(5) 0.230(5) Uani 1 1 d . . . . .
H43A H 0.454802 0.836408 0.542079 0.277 Uiso 1 1 calc R U . . .
H43B H 0.404730 0.813900 0.533689 0.277 Uiso 1 1 calc R U . . .
C433 C 0.6433(8) 0.5911(3) 0.9117(4) 0.156(3) Uani 1 1 d . . . . .
H43C H 0.645209 0.578488 0.930532 0.234 Uiso 1 1 calc R U . . .
H43D H 0.682026 0.595144 0.904481 0.234 Uiso 1 1 calc R U . . .
H43E H 0.621663 0.581654 0.894433 0.234 Uiso 1 1 calc R U . . .
C434 C 0.6703(10) 0.7526(7) 1.0202(5) 0.210(10) Uani 1 1 d . . . . .
H434 H 0.711293 0.748083 1.016379 0.253 Uiso 1 1 calc R U . . .
C439 C 0.6006(8) 0.7917(4) 0.9314(5) 0.137(7) Uani 1 1 d . . . . .
H439 H 0.594222 0.802599 0.950206 0.165 Uiso 1 1 calc R U . . .
C444 C 0.2398(10) 0.9191(6) 0.9743(4) 0.247(10) Uani 1 1 d . . . . .
H44A H 0.218988 0.930386 0.990149 0.370 Uiso 1 1 calc R U . . .
H44B H 0.223061 0.899971 0.972741 0.370 Uiso 1 1 calc R U . . .
H44C H 0.237251 0.928568 0.953352 0.370 Uiso 1 1 calc R U . . .
C447 C 0.6050(8) 0.8127(6) 0.5645(5) 0.150(7) Uani 1 1 d . . . . .
H447 H 0.613786 0.817632 0.543049 0.180 Uiso 1 1 calc R U . . .
C448 C 0.3301(10) 0.8906(6) 0.9686(5) 0.224(10) Uani 1 1 d . . . . .
H44D H 0.308129 0.872935 0.972814 0.268 Uiso 1 1 calc R U . . .
H44E H 0.369550 0.887962 0.976783 0.268 Uiso 1 1 calc R U . . .
C453 C 0.6422(15) 0.7708(6) 0.9917(5) 0.266(16) Uani 1 1 d . . . . .
H45A H 0.601677 0.774844 0.996065 0.319 Uiso 1 1 calc R U . . .
H45B H 0.662588 0.789145 0.989008 0.319 Uiso 1 1 calc R U . . .
C454 C 0.3541(7) 0.6367(4) 0.5318(5) 0.149(7) Uani 1 1 d . . . . .
H45C H 0.330397 0.653831 0.533863 0.224 Uiso 1 1 calc R U . . .
H45D H 0.334319 0.620271 0.541041 0.224 Uiso 1 1 calc R U . . .
H45E H 0.361448 0.633079 0.509103 0.224 Uiso 1 1 calc R U . . .
C456 C 0.3018(11) 0.9167(6) 0.9848(5) 0.235(8) Uani 1 1 d . . . . .
H456 H 0.322733 0.934646 0.979256 0.282 Uiso 1 1 calc R U . . .
C457 C 0.8563(7) 0.5997(3) 0.6835(5) 0.172(7) Uani 1 1 d . . . . .
H45F H 0.878413 0.583611 0.675072 0.257 Uiso 1 1 calc R U . . .
H45G H 0.879736 0.610335 0.699065 0.257 Uiso 1 1 calc R U . . .
H45H H 0.844993 0.612337 0.665763 0.257 Uiso 1 1 calc R U . . .
C460 C 0.6304(7) 0.7541(5) 0.6226(7) 0.142(9) Uani 1 1 d . . . . .
C463 C 0.629(3) 0.7218(10) 1.0259(10) 0.54(5) Uani 1 1 d . . . . .
H46A H 0.653255 0.706535 1.034872 0.809 Uiso 1 1 calc R U . . .
H46B H 0.612769 0.715562 1.005293 0.809 Uiso 1 1 calc R U . . .
H46C H 0.598354 0.725998 1.040841 0.809 Uiso 1 1 calc R U . . .
C468 C 0.8181(7) 0.5599(3) 0.7173(5) 0.162(6) Uani 1 1 d . . . . .
H46D H 0.828624 0.563985 0.739688 0.243 Uiso 1 1 calc R U . . .
H46E H 0.849493 0.549922 0.706883 0.243 Uiso 1 1 calc R U . . .
H46F H 0.783910 0.547901 0.716578 0.243 Uiso 1 1 calc R U . . .
O020 O 0.3187(3) 0.55748(16) 0.26125(18) 0.070(2) Uani 1 1 d . . . . .
O027 O 0.4108(3) 0.54467(14) 0.4424(2) 0.074(2) Uani 1 1 d . . . . .
O028 O 0.4901(3) 0.45021(14) 0.39391(19) 0.0632(19) Uani 1 1 d . . . . .
O032 O 0.3818(4) 0.38211(16) 0.3056(2) 0.094(3) Uani 1 1 d . . . . .
O033 O 0.7371(3) 0.60812(18) 0.2790(2) 0.085(3) Uani 1 1 d . . . . .
O034 O 0.5617(3) 0.36911(15) 0.22403(18) 0.070(2) Uani 1 1 d . . . . .
O040 O 0.2493(3) 0.5162(2) 0.3741(2) 0.094(3) Uani 1 1 d . . . . .
O045 O 0.6578(4) 0.43879(18) 0.3992(2) 0.095(3) Uani 1 1 d . . . . .
O049 O 0.7447(3) 0.64063(17) 0.3168(3) 0.081(2) Uani 1 1 d . . . . .
O071 O 0.7456(3) 0.33907(16) 0.2864(2) 0.084(2) Uani 1 1 d . . . . .
O073 O 0.5585(4) 0.6738(2) 0.3645(2) 0.102(3) Uani 1 1 d . . . . .
O074 O 0.3135(4) 0.48693(17) 0.1618(2) 0.091(3) Uani 1 1 d D . . . .
O109 O 0.4987(3) 0.65398(18) 0.2481(2) 0.087(3) Uani 1 1 d . . . . .
O112 O 0.6043(5) 0.6861(2) 0.1694(3) 0.145(3) Uani 1 1 d . . . . .
O113 O 0.3400(3) 0.65974(18) 0.2442(3) 0.101(3) Uani 1 1 d . . . . .
O120 O 0.5611(4) 0.38617(16) 0.1008(2) 0.101(3) Uani 1 1 d D . . . .
O148 O 0.6780(4) 0.5808(2) 0.1477(3) 0.111(3) Uani 1 1 d . . . . .
O187 O 0.7889(4) 0.45599(18) 0.2589(4) 0.139(4) Uani 1 1 d . . . . .
O195 O 0.6996(4) 0.37944(18) 0.1705(2) 0.101(3) Uani 1 1 d . . . . .
O210 O 0.3841(4) 0.38610(19) 0.4312(3) 0.113(3) Uani 1 1 d . . . . .
O227 O 0.2419(5) 0.4784(3) 0.3441(3) 0.119(4) Uani 1 1 d . . . . .
O240 O 0.6703(8) 0.4810(3) 0.0411(3) 0.201(4) Uani 1 1 d D . . . .
O245 O 0.7187(4) 0.5292(2) 0.3434(3) 0.111(4) Uani 1 1 d . . . . .
O279 O 0.4226(5) 0.5210(3) 0.0678(3) 0.128(4) Uani 1 1 d . . . . .
O321 O 0.5403(5) 0.5640(2) 0.0835(3) 0.131(4) Uani 1 1 d . . . . .
O356 O 0.3112(10) 0.6209(4) 0.0837(4) 0.284(7) Uani 1 1 d D . . . .
N5 N 0.2589(5) 0.4897(2) 0.3682(4) 0.084(4) Uani 1 1 d . . . . .
N016 N 0.3453(4) 0.52484(17) 0.3019(2) 0.057(2) Uani 1 1 d . . . . .
H016 H 0.354309 0.506825 0.304980 0.068 Uiso 1 1 calc R U . . .
N019 N 0.4083(3) 0.50369(16) 0.3512(2) 0.045(2) Uani 1 1 d . . . . .
N026 N 0.6376(4) 0.45406(16) 0.3470(3) 0.064(2) Uani 1 1 d . . . . .
H026 H 0.622627 0.468385 0.336144 0.077 Uiso 1 1 calc R U . . .
N030 N 0.6535(4) 0.43187(17) 0.2969(3) 0.062(2) Uani 1 1 d . . . . .
N031 N 0.5006(4) 0.43261(17) 0.2927(3) 0.059(2) Uani 1 1 d . . . . .
N038 N 0.5191(4) 0.41231(17) 0.2441(3) 0.065(2) Uani 1 1 d . . . . .
H038 H 0.504270 0.428397 0.237072 0.078 Uiso 1 1 calc R U . . .
N046 N 0.3791(4) 0.5868(2) 0.1865(4) 0.088(4) Uani 1 1 d . . . . .
H046 H 0.394500 0.573406 0.198486 0.105 Uiso 1 1 calc R U . . .
N047 N 0.5925(4) 0.5058(2) 0.3761(2) 0.064(3) Uani 1 1 d . . . . .
N048 N 0.3441(3) 0.4804(2) 0.2619(2) 0.057(2) Uani 1 1 d . . . . .
N050 N 0.3555(3) 0.4288(2) 0.2916(3) 0.065(2) Uani 1 1 d . . . . .
H050 H 0.345488 0.445255 0.300045 0.079 Uiso 1 1 calc R U . . .
N053 N 0.4876(5) 0.5943(2) 0.3741(4) 0.084(3) Uani 1 1 d . . . . .
N055 N 0.4751(3) 0.45681(17) 0.3392(2) 0.059(2) Uani 1 1 d . . . . .
H055 H 0.461235 0.469518 0.325709 0.070 Uiso 1 1 calc R U . . .
N056 N 0.5408(4) 0.5856(2) 0.1858(3) 0.068(3) Uani 1 1 d . . . . .
N057 N 0.3306(4) 0.4408(2) 0.3527(3) 0.073(3) Uani 1 1 d . . . . .
N059 N 0.5910(4) 0.60719(18) 0.2952(3) 0.065(3) Uani 1 1 d . . . . .
N062 N 0.4143(4) 0.61430(19) 0.2989(4) 0.078(3) Uani 1 1 d . . . . .
N067 N 0.5088(4) 0.4331(2) 0.1825(2) 0.064(2) Uani 1 1 d . . . . .
N075 N 0.6702(4) 0.41371(18) 0.2451(3) 0.065(2) Uani 1 1 d . . . . .
N077 N 0.3725(4) 0.6136(2) 0.2335(4) 0.086(3) Uani 1 1 d . . . . .
H077 H 0.388631 0.598862 0.242937 0.103 Uiso 1 1 calc R U . . .
N081 N 0.6695(3) 0.42603(19) 0.1826(3) 0.070(3) Uani 1 1 d . . . . .
H081 H 0.661625 0.437055 0.198991 0.084 Uiso 1 1 calc R U . . .
N082 N 0.5373(4) 0.61014(19) 0.2322(3) 0.073(3) Uani 1 1 d . . . . .
H082 H 0.554639 0.594869 0.239754 0.088 Uiso 1 1 calc R U . . .
N088 N 0.6843(4) 0.6182(2) 0.2224(4) 0.078(3) Uani 1 1 d . . . . .
N096 N 0.7274(4) 0.6331(2) 0.2893(3) 0.075(3) Uani 1 1 d . . . . .
N098 N 0.6675(4) 0.56305(19) 0.3111(3) 0.073(3) Uani 1 1 d . . . . .
H098 H 0.654632 0.566104 0.291433 0.088 Uiso 1 1 calc R U . . .
N104 N 0.4437(4) 0.5109(2) 0.1235(2) 0.077(3) Uani 1 1 d . . . . .
H104 H 0.445576 0.519255 0.142323 0.092 Uiso 1 1 calc R U . . .
N121 N 0.6322(4) 0.4640(3) 0.1550(2) 0.070(3) Uani 1 1 d . . . . .
N125 N 0.5238(5) 0.5752(2) 0.3872(2) 0.086(3) Uani 1 1 d . . . . .
N133 N 0.5512(4) 0.5575(2) 0.1395(3) 0.077(3) Uani 1 1 d . . . . .
H133 H 0.560052 0.544278 0.153660 0.092 Uiso 1 1 calc R U . . .
N150 N 0.4767(4) 0.4706(2) 0.1488(3) 0.072(3) Uani 1 1 d . . . . .
N154 N 0.3979(4) 0.5574(2) 0.1415(3) 0.085(3) Uani 1 1 d . . . . .
N160 N 0.5976(5) 0.5055(3) 0.1297(3) 0.091(3) Uani 1 1 d . . . . .
N168 N 0.7046(4) 0.5361(2) 0.2564(5) 0.104(4) Uani 1 1 d . . . . .
N221 N 0.6948(4) 0.5664(2) 0.2020(3) 0.082(3) Uani 1 1 d . . . . .
H221 H 0.690931 0.571999 0.221945 0.098 Uiso 1 1 calc R U . . .
C6 C 0.3543(12) 0.3420(5) 0.4733(5) 0.216(13) Uani 1 1 d . . . . .
H6A H 0.346481 0.361919 0.479060 0.324 Uiso 1 1 calc R U . . .
H6B H 0.360271 0.330714 0.492894 0.324 Uiso 1 1 calc R U . . .
H6C H 0.321869 0.334225 0.461038 0.324 Uiso 1 1 calc R U . . .
C20 C 0.2173(12) 0.4774(5) 0.1170(6) 0.220(11) Uani 1 1 d . . . . .
H20A H 0.243958 0.461506 0.114600 0.330 Uiso 1 1 calc R U . . .
H20B H 0.191434 0.478139 0.098258 0.330 Uiso 1 1 calc R U . . .
H20C H 0.195069 0.474710 0.136466 0.330 Uiso 1 1 calc R U . . .
C22 C 0.6743(10) 0.4997(4) 0.0116(4) 0.201(4) Uani 1 1 d D . . . .
H22A H 0.669732 0.519910 0.018283 0.241 Uiso 1 1 calc R U . . .
H22B H 0.642134 0.495000 -0.003090 0.241 Uiso 1 1 calc R U . . .
C24 C 0.7203(11) 0.5188(4) -0.0345(4) 0.201(4) Uani 1 1 d D . . . .
H24A H 0.689934 0.532059 -0.028430 0.302 Uiso 1 1 calc R U . . .
H24B H 0.709000 0.508693 -0.054186 0.302 Uiso 1 1 calc R U . . .
H24C H 0.755406 0.529604 -0.038231 0.302 Uiso 1 1 calc R U . . .
C39 C 0.7307(10) 0.4969(4) -0.0071(4) 0.201(4) Uani 1 1 d D . . . .
H39 H 0.766164 0.500243 0.006032 0.241 Uiso 1 1 calc R U . . .
C43 C 0.5762(11) 0.7339(5) 0.3894(8) 0.274(17) Uani 1 1 d . . . . .
H43F H 0.570794 0.754538 0.392010 0.411 Uiso 1 1 calc R U . . .
H43G H 0.600057 0.730327 0.370707 0.411 Uiso 1 1 calc R U . . .
H43H H 0.594959 0.726094 0.408680 0.411 Uiso 1 1 calc R U . . .
C051 C 0.4384(5) 0.4929(2) 0.3762(3) 0.055(3) Uani 1 1 d . . . . .
C054 C 0.3310(4) 0.5053(2) 0.2485(3) 0.057(3) Uani 1 1 d . . . . .
C55 C 0.7177(11) 0.4651(4) -0.0148(4) 0.201(4) Uani 1 1 d D . . . .
H55A H 0.737442 0.452825 0.000853 0.302 Uiso 1 1 calc R U . . .
H55B H 0.730786 0.460553 -0.036450 0.302 Uiso 1 1 calc R U . . .
H55C H 0.676498 0.461760 -0.013726 0.302 Uiso 1 1 calc R U . . .
C058 C 0.3795(5) 0.5439(2) 0.3881(3) 0.063(3) Uani 1 1 d . . . . .
C060 C 0.4721(5) 0.5904(3) 0.3433(4) 0.082(4) Uani 1 1 d . . . . .
C62 C 0.8360(8) 0.4129(4) 0.2779(6) 0.188(6) Uani 1 1 d . . . . .
H62 H 0.807322 0.400960 0.265967 0.225 Uiso 1 1 calc R U . . .
C065 C 0.3481(5) 0.5416(2) 0.3303(3) 0.062(3) Uani 1 1 d . . . . .
C070 C 0.3786(5) 0.5287(3) 0.3570(3) 0.061(3) Uani 1 1 d . . . . .
C076 C 0.6973(5) 0.3844(2) 0.2923(4) 0.063(3) Uani 1 1 d . . . . .
C079 C 0.3494(5) 0.5713(2) 0.3911(3) 0.058(3) Uani 1 1 d . . . . .
H079 H 0.351171 0.581964 0.410520 0.070 Uiso 1 1 calc R U . . .
C080 C 0.3181(5) 0.5689(2) 0.3347(3) 0.065(3) Uani 1 1 d . . . . .
H080 H 0.299092 0.577923 0.317139 0.078 Uiso 1 1 calc R U . . .
C85 C 0.8918(10) 0.4214(4) 0.2552(7) 0.247(10) Uani 1 1 d . . . . .
H85A H 0.909588 0.438891 0.263518 0.371 Uiso 1 1 calc R U . . .
H85B H 0.878786 0.424470 0.233024 0.371 Uiso 1 1 calc R U . . .
H85C H 0.919544 0.405745 0.255908 0.371 Uiso 1 1 calc R U . . .
C087 C 0.6553(5) 0.4292(2) 0.3287(3) 0.064(3) Uani 1 1 d . . . . .
C089 C 0.6737(5) 0.6451(3) 0.2374(4) 0.083(4) Uani 1 1 d . . . . .
C090 C 0.4989(4) 0.4318(2) 0.3245(3) 0.055(3) Uani 1 1 d . . . . .
C093 C 0.3316(5) 0.5311(2) 0.2712(3) 0.060(3) Uani 1 1 d . . . . .
C095 C 0.5215(5) 0.6101(3) 0.1988(3) 0.062(3) Uani 1 1 d . . . . .
C99 C 0.8582(8) 0.3980(3) 0.3097(6) 0.180(6) Uani 1 1 d . . . . .
H99A H 0.832157 0.382522 0.315448 0.270 Uiso 1 1 calc R U . . .
H99B H 0.859784 0.412105 0.327114 0.270 Uiso 1 1 calc R U . . .
H99C H 0.896345 0.390191 0.306319 0.270 Uiso 1 1 calc R U . . .
C100 C 0.4852(5) 0.5664(2) 0.3241(3) 0.061(3) Uani 1 1 d . . . . .
H100 H 0.469497 0.563913 0.303158 0.074 Uiso 1 1 calc R U . . .
C108 C 0.7202(5) 0.3632(3) 0.2726(4) 0.073(3) Uani 1 1 d . . . . .
C110 C 0.6757(5) 0.4082(2) 0.2784(3) 0.056(3) Uani 1 1 d . . . . .
C114 C 0.4107(5) 0.6358(2) 0.3537(3) 0.078(4) Uani 1 1 d . . . . .
H114 H 0.422389 0.635145 0.375644 0.093 Uiso 1 1 calc R U . . .
C116 C 0.3205(5) 0.4486(3) 0.3856(4) 0.081(4) Uani 1 1 d . . . . .
C119 C 0.5300(5) 0.4064(3) 0.1859(3) 0.064(3) Uani 1 1 d . . . . .
C122 C 0.4423(5) 0.5050(3) 0.4089(3) 0.072(3) Uani 1 1 d . . . . .
H122 H 0.463594 0.496022 0.425674 0.087 Uiso 1 1 calc R U . . .
C124 C 0.5823(5) 0.5314(3) 0.3887(3) 0.060(3) Uani 1 1 d . . . . .
C128 C 0.7169(5) 0.3666(2) 0.2389(4) 0.071(4) Uani 1 1 d . . . . .
H128 H 0.731328 0.352407 0.224918 0.085 Uiso 1 1 calc R U . . .
C131 C 0.5550(5) 0.6286(3) 0.2883(4) 0.076(4) Uani 1 1 d . . . . .
C134 C 0.3609(5) 0.6105(3) 0.2009(4) 0.072(4) Uani 1 1 d . . . . .
C136 C 0.5152(5) 0.4262(3) 0.1234(3) 0.077(4) Uani 1 1 d . . . . .
C138 C 0.6281(5) 0.4873(2) 0.3925(3) 0.063(3) Uani 1 1 d . . . . .
C140 C 0.5194(4) 0.4081(3) 0.3440(3) 0.068(3) Uani 1 1 d . . . . .
H140 H 0.519993 0.408532 0.366780 0.081 Uiso 1 1 calc R U . . .
C142 C 0.5202(5) 0.4095(2) 0.2772(3) 0.060(3) Uani 1 1 d . . . . .
C144 C 0.6771(4) 0.6781(3) 0.2838(3) 0.071(3) Uani 1 1 d . . . . .
H144 H 0.689077 0.681874 0.305281 0.085 Uiso 1 1 calc R U . . .
C147 C 0.3588(4) 0.4286(2) 0.2566(4) 0.069(3) Uani 1 1 d . . . . .
C151 C 0.6686(6) 0.6162(3) 0.1906(4) 0.077(4) Uani 1 1 d . . . . .
C153 C 0.6437(5) 0.6686(2) 0.2152(5) 0.096(5) Uani 1 1 d . . . . .
C155 C 0.3222(5) 0.4849(3) 0.1946(3) 0.070(3) Uani 1 1 d . . . . .
C161 C 0.3656(5) 0.4077(3) 0.3129(4) 0.069(3) Uani 1 1 d . . . . .
C166 C 0.4281(7) 0.5496(3) 0.4989(3) 0.097(4) Uani 1 1 d . . . . .
H166 H 0.438621 0.570102 0.495346 0.116 Uiso 1 1 calc R U . . .
C167 C 0.4125(5) 0.5309(2) 0.4138(3) 0.059(3) Uani 1 1 d . . . . .
C170 C 0.3182(5) 0.5810(2) 0.3648(3) 0.068(3) Uani 1 1 d . . . . .
H170 H 0.295005 0.597419 0.367748 0.082 Uiso 1 1 calc R U . . .
C172 C 0.6901(5) 0.6526(3) 0.2705(4) 0.076(4) Uani 1 1 d . . . . .
C173 C 0.4440(6) 0.5329(2) 0.4694(3) 0.073(3) Uani 1 1 d . . . . .
H17A H 0.485324 0.534897 0.465326 0.088 Uiso 1 1 calc R U . . .
H17B H 0.435188 0.512418 0.472267 0.088 Uiso 1 1 calc R U . . .
C174 C 0.5424(5) 0.3837(2) 0.2937(3) 0.068(3) Uani 1 1 d . . . . .
H174 H 0.558246 0.367927 0.282500 0.081 Uiso 1 1 calc R U . . .
C179 C 0.3451(4) 0.4573(3) 0.2424(4) 0.074(4) Uani 1 1 d . . . . .
C181 C 0.6155(6) 0.6071(2) 0.3264(4) 0.079(4) Uani 1 1 d . . . . .
C184 C 0.4937(4) 0.6327(2) 0.1838(4) 0.070(4) Uani 1 1 d . . . . .
H184 H 0.480762 0.649210 0.194715 0.084 Uiso 1 1 calc R U . . .
C185 C 0.3388(5) 0.4579(3) 0.2063(4) 0.069(3) Uani 1 1 d . . . . .
C188 C 0.6445(6) 0.5222(3) 0.4352(3) 0.083(4) Uani 1 1 d . . . . .
H188 H 0.662869 0.528499 0.454373 0.100 Uiso 1 1 calc R U . . .
C189 C 0.6883(5) 0.3987(3) 0.1903(3) 0.071(3) Uani 1 1 d . . . . .
C194 C 0.3561(4) 0.4141(2) 0.3471(4) 0.058(3) Uani 1 1 d . . . . .
C196 C 0.3461(5) 0.6040(3) 0.1323(5) 0.105(4) Uani 1 1 d . . . . .
C197 C 0.2904(5) 0.4742(3) 0.3932(5) 0.088(5) Uani 1 1 d . . . . .
C199 C 0.5225(5) 0.5469(2) 0.3379(3) 0.054(3) Uani 1 1 d . . . . .
H199 H 0.536440 0.531091 0.326074 0.065 Uiso 1 1 calc R U . . .
C202 C 0.7200(5) 0.5239(3) 0.2247(6) 0.084(4) Uani 1 1 d . . . . .
C203 C 0.6069(6) 0.6296(3) 0.3493(4) 0.071(3) Uani 1 1 d . . . . .
C205 C 0.6424(6) 0.4571(3) 0.3803(4) 0.075(3) Uani 1 1 d . . . . .
C206 C 0.5381(5) 0.3845(2) 0.3264(3) 0.063(3) Uani 1 1 d . . . . .
H206 H 0.548651 0.367804 0.338030 0.076 Uiso 1 1 calc R U . . .
C207 C 0.3613(5) 0.6386(3) 0.2545(5) 0.098(6) Uani 1 1 d . . . . .
C208 C 0.6916(5) 0.3919(2) 0.2265(3) 0.070(3) Uani 1 1 d . . . . .
C209 C 0.6283(6) 0.4783(3) 0.1288(4) 0.085(4) Uani 1 1 d . . . . .
C212 C 0.5275(5) 0.6325(3) 0.2536(3) 0.070(3) Uani 1 1 d . . . . .
C215 C 0.3190(4) 0.5101(3) 0.2136(3) 0.067(3) Uani 1 1 d . . . . .
H215 H 0.310071 0.528305 0.204813 0.080 Uiso 1 1 calc R U . . .
C217 C 0.5422(6) 0.6521(3) 0.3091(5) 0.095(4) Uani 1 1 d . . . . .
H217 H 0.517465 0.666991 0.302176 0.114 Uiso 1 1 calc R U . . .
C218 C 0.3675(5) 0.4060(3) 0.2391(4) 0.077(4) Uani 1 1 d . . . . .
H218 H 0.377140 0.388291 0.248878 0.092 Uiso 1 1 calc R U . . .
C222 C 0.5387(5) 0.3930(3) 0.2187(3) 0.067(3) Uani 1 1 d . . . . .
C223 C 0.4704(5) 0.4642(3) 0.3718(3) 0.062(3) Uani 1 1 d . . . . .
C224 C 0.5496(5) 0.3892(2) 0.1603(4) 0.081(4) Uani 1 1 d . . . . .
H224 H 0.566003 0.371085 0.165123 0.097 Uiso 1 1 calc R U . . .
C226 C 0.6451(5) 0.6367(4) 0.1710(4) 0.083(4) Uani 1 1 d . . . . .
H226 H 0.638381 0.632661 0.148886 0.100 Uiso 1 1 calc R U . . .
C229 C 0.5884(6) 0.5223(3) 0.1032(4) 0.087(4) Uani 1 1 d . . . . .
C232 C 0.6049(6) 0.5402(2) 0.4179(4) 0.083(4) Uani 1 1 d . . . . .
H232 H 0.594145 0.558121 0.426626 0.099 Uiso 1 1 calc R U . . .
C237 C 0.4296(5) 0.6148(2) 0.3310(5) 0.073(4) Uani 1 1 d . . . . .
C241 C 0.6543(5) 0.5833(3) 0.3342(4) 0.079(4) Uani 1 1 d . . . . .
C246 C 0.7987(8) 0.2956(3) 0.2859(5) 0.122(6) Uani 1 1 d . . . . .
H246 H 0.767518 0.288548 0.300037 0.147 Uiso 1 1 calc R U . . .
C250 C 0.7755(5) 0.3171(2) 0.2676(3) 0.083(4) Uani 1 1 d . . . . .
H25A H 0.748321 0.308681 0.251854 0.099 Uiso 1 1 calc R U . . .
H25B H 0.806274 0.326437 0.255472 0.099 Uiso 1 1 calc R U . . .
C251 C 0.5316(5) 0.5827(2) 0.1528(4) 0.079(4) Uani 1 1 d . . . . .
C252 C 0.5683(6) 0.6526(3) 0.3413(5) 0.092(4) Uani 1 1 d . . . . .
C254 C 0.3474(6) 0.4324(3) 0.1894(4) 0.093(4) Uani 1 1 d . . . . .
H254 H 0.342499 0.432439 0.166740 0.111 Uiso 1 1 calc R U . . .
C256 C 0.6610(6) 0.4386(3) 0.1519(3) 0.078(4) Uani 1 1 d . . . . .
C265 C 0.3747(5) 0.5818(3) 0.1516(4) 0.084(3) Uani 1 1 d . . . . .
C266 C 0.6780(5) 0.4037(3) 0.3453(3) 0.076(3) Uani 1 1 d . . . . .
H266 H 0.679123 0.402435 0.368030 0.091 Uiso 1 1 calc R U . . .
C267 C 0.7148(5) 0.5226(3) 0.2862(5) 0.084(4) Uani 1 1 d . . . . .
C268 C 0.7146(5) 0.5375(3) 0.1978(6) 0.093(5) Uani 1 1 d . . . . .
C271 C 0.6864(5) 0.4272(3) 0.1245(4) 0.075(3) Uani 1 1 d . . . . .
H271 H 0.706392 0.409526 0.125274 0.090 Uiso 1 1 calc R U . . .
C273 C 0.4681(6) 0.5373(3) 0.5290(3) 0.101(5) Uani 1 1 d . . . . .
H27A H 0.456618 0.517670 0.533999 0.152 Uiso 1 1 calc R U . . .
H27B H 0.463026 0.549410 0.547940 0.152 Uiso 1 1 calc R U . . .
H27C H 0.508195 0.537519 0.522848 0.152 Uiso 1 1 calc R U . . .
C274 C 0.7485(6) 0.4933(3) 0.2273(6) 0.104(5) Uani 1 1 d . . . . .
C277 C 0.7008(6) 0.5371(3) 0.3166(5) 0.089(4) Uani 1 1 d . . . . .
C278 C 0.5036(5) 0.6045(3) 0.1335(3) 0.082(4) Uani 1 1 d . . . . .
H278 H 0.497690 0.602227 0.111057 0.098 Uiso 1 1 calc R U . . .
C280 C 0.3621(5) 0.4084(3) 0.2041(5) 0.094(5) Uani 1 1 d . . . . .
H280 H 0.369576 0.391997 0.191386 0.113 Uiso 1 1 calc R U . . .
C281 C 0.6808(7) 0.4430(4) 0.0958(5) 0.113(5) Uani 1 1 d . . . . .
H281 H 0.697607 0.436312 0.076622 0.135 Uiso 1 1 calc R U . . .
C285 C 0.4864(5) 0.6283(3) 0.1489(5) 0.100(5) Uani 1 1 d . . . . .
H285 H 0.468551 0.642957 0.136662 0.120 Uiso 1 1 calc R U . . .
C287 C 0.3437(6) 0.4304(3) 0.4110(4) 0.082(4) Uani 1 1 d . . . . .
C288 C 0.7590(6) 0.4821(3) 0.2585(7) 0.118(5) Uani 1 1 d . . . . .
C289 C 0.6146(7) 0.5143(4) 0.0721(4) 0.121(6) Uani 1 1 d . . . . .
H289 H 0.612906 0.527093 0.054401 0.145 Uiso 1 1 calc R U . . .
C292 C 0.6477(6) 0.4708(3) 0.0961(4) 0.099(4) Uani 1 1 d . . . . .
C294 C 0.7436(5) 0.4948(2) 0.2883(4) 0.088(4) Uani 1 1 d . . . . .
H294 H 0.751490 0.485746 0.308244 0.106 Uiso 1 1 calc R U . . .
C295 C 0.2893(7) 0.4837(3) 0.4259(4) 0.101(5) Uani 1 1 d . . . . .
H295 H 0.270599 0.500887 0.431538 0.121 Uiso 1 1 calc R U . . .
C296 C 0.3752(7) 0.6566(3) 0.3424(5) 0.102(5) Uani 1 1 d . . . . .
H296 H 0.360584 0.670262 0.356935 0.122 Uiso 1 1 calc R U . . .
C299 C 0.5187(7) 0.6989(2) 0.3542(5) 0.147(7) Uani 1 1 d . . . . .
H29A H 0.535992 0.710062 0.336705 0.176 Uiso 1 1 calc R U . . .
H29B H 0.481381 0.691457 0.346564 0.176 Uiso 1 1 calc R U . . .
C300 C 0.6470(5) 0.6987(2) 0.2670(5) 0.099(5) Uani 1 1 d . . . . .
H300 H 0.635934 0.715525 0.278064 0.119 Uiso 1 1 calc R U . . .
C301 C 0.5455(6) 0.3980(3) 0.1273(4) 0.085(3) Uani 1 1 d . . . . .
C304 C 0.6973(5) 0.3820(3) 0.3264(4) 0.077(3) Uani 1 1 d . . . . .
H304 H 0.711012 0.364926 0.336249 0.092 Uiso 1 1 calc R U . . .
C307 C 0.3342(5) 0.6329(3) 0.1831(5) 0.090(4) Uani 1 1 d . . . . .
H307 H 0.322194 0.649658 0.193835 0.108 Uiso 1 1 calc R U . . .
C308 C 0.6311(6) 0.6634(4) 0.1832(4) 0.088(5) Uani 1 1 d . . . . .
C309 C 0.3808(6) 0.6359(3) 0.2905(4) 0.085(4) Uani 1 1 d . . . . .
C310 C 0.4791(7) 0.4692(3) 0.0915(4) 0.105(5) Uani 1 1 d . . . . .
H310 H 0.471612 0.477957 0.071301 0.126 Uiso 1 1 calc R U . . .
C313 C 0.4993(5) 0.4429(3) 0.1519(3) 0.072(3) Uani 1 1 d . . . . .
C315 C 0.3740(6) 0.3957(3) 0.3718(4) 0.093(4) Uani 1 1 d . . . . .
H315 H 0.390541 0.377826 0.366683 0.112 Uiso 1 1 calc R U . . .
C319 C 0.5940(7) 0.3577(3) 0.1059(3) 0.121(4) Uani 1 1 d D . . . .
H31A H 0.568829 0.342751 0.114740 0.145 Uiso 1 1 calc R U . . .
H31B H 0.627071 0.360395 0.120653 0.145 Uiso 1 1 calc R U . . .
C322 C 0.6320(6) 0.6960(3) 0.2347(4) 0.091(4) Uani 1 1 d . . . . .
H322 H 0.613912 0.711634 0.224166 0.109 Uiso 1 1 calc R U . . .
C325 C 0.5389(5) 0.5513(2) 0.3701(4) 0.073(4) Uani 1 1 d . . . . .
C328 C 0.6814(6) 0.5863(4) 0.1791(5) 0.109(5) Uani 1 1 d . . . . .
C330 C 0.5042(7) 0.4432(4) 0.0933(3) 0.108(5) Uani 1 1 d . . . . .
H330 H 0.515910 0.434863 0.073712 0.130 Uiso 1 1 calc R U . . .
C331 C 0.4640(5) 0.4833(3) 0.1206(3) 0.073(3) Uani 1 1 d . . . . .
C332 C 0.3679(5) 0.4032(3) 0.4036(4) 0.074(3) Uani 1 1 d . . . . .
C334 C 0.6810(5) 0.5839(3) 0.3668(4) 0.083(4) Uani 1 1 d . . . . .
H334 H 0.706194 0.568866 0.372841 0.100 Uiso 1 1 calc R U . . .
C335 C 0.5592(7) 0.5496(3) 0.1088(5) 0.095(4) Uani 1 1 d . . . . .
C336 C 0.6547(6) 0.4955(3) 0.4225(4) 0.083(4) Uani 1 1 d . . . . .
H336 H 0.679230 0.482497 0.433543 0.100 Uiso 1 1 calc R U . . .
C341 C 0.6327(6) 0.6297(3) 0.3801(4) 0.094(4) Uani 1 1 d . . . . .
H341 H 0.626219 0.644729 0.394945 0.113 Uiso 1 1 calc R U . . .
C346 C 0.3953(6) 0.5548(3) 0.1092(4) 0.101(4) Uani 1 1 d . . . . .
C349 C 0.3624(6) 0.5483(3) 0.5060(3) 0.093(4) Uani 1 1 d . . . . .
H34D H 0.340942 0.556165 0.487634 0.139 Uiso 1 1 calc R U . . .
H34E H 0.354433 0.559629 0.525219 0.139 Uiso 1 1 calc R U . . .
H34F H 0.351100 0.528441 0.509503 0.139 Uiso 1 1 calc R U . . .
C350 C 0.7282(5) 0.5253(3) 0.1664(5) 0.102(5) Uani 1 1 d . . . . .
H350 H 0.722085 0.534672 0.146372 0.122 Uiso 1 1 calc R U . . .
C357 C 0.7642(6) 0.4821(4) 0.1999(6) 0.101(5) Uani 1 1 d . . . . .
H357 H 0.783672 0.464306 0.200821 0.121 Uiso 1 1 calc R U . . .
C359 C 0.3172(6) 0.4665(3) 0.4498(4) 0.093(4) Uani 1 1 d . . . . .
H359 H 0.318540 0.473789 0.471046 0.111 Uiso 1 1 calc R U . . .
C360 C 0.3682(6) 0.5760(4) 0.0881(4) 0.129(5) Uani 1 1 d . . . . .
H360 H 0.365608 0.572443 0.065689 0.155 Uiso 1 1 calc R U . . .
C362 C 0.6706(6) 0.6052(3) 0.3884(4) 0.092(4) Uani 1 1 d . . . . .
H362 H 0.687992 0.604364 0.409100 0.110 Uiso 1 1 calc R U . . .
C364 C 0.3252(6) 0.6304(4) 0.1495(6) 0.117(6) Uani 1 1 d . . . . .
H364 H 0.306301 0.645223 0.137875 0.140 Uiso 1 1 calc R U . . .
C367 C 0.8247(6) 0.2694(3) 0.2710(4) 0.112(5) Uani 1 1 d . . . . .
H36A H 0.800029 0.262554 0.253420 0.169 Uiso 1 1 calc R U . . .
H36B H 0.828826 0.254334 0.287266 0.169 Uiso 1 1 calc R U . . .
H36C H 0.862312 0.274188 0.262606 0.169 Uiso 1 1 calc R U . . .
C376 C 0.6410(14) 0.4883(6) 0.0690(6) 0.201(4) Uani 1 1 d . . . . .
C381 C 0.7550(7) 0.4936(4) 0.1707(6) 0.121(7) Uani 1 1 d . . . . .
H381 H 0.764559 0.482960 0.152131 0.146 Uiso 1 1 calc R U . . .
C388 C 0.3461(17) 0.6015(7) 0.1003(7) 0.284(7) Uani 1 1 d . . . . .
C396 C 0.5960(8) 0.6851(3) 0.1346(5) 0.145(3) Uani 1 1 d . . . . .
H39A H 0.575320 0.667475 0.128165 0.174 Uiso 1 1 calc R U . . .
H39B H 0.633071 0.685543 0.123606 0.174 Uiso 1 1 calc R U . . .
C397 C 0.4199(6) 0.5261(3) 0.0972(6) 0.105(5) Uani 1 1 d . . . . .
C400 C 0.5110(8) 0.7176(4) 0.3837(5) 0.152(8) Uani 1 1 d . . . . .
H400 H 0.499986 0.706104 0.402899 0.183 Uiso 1 1 calc R U . . .
C405 C 0.3596(7) 0.6585(3) 0.3099(6) 0.117(6) Uani 1 1 d . . . . .
H405 H 0.336729 0.673584 0.301508 0.140 Uiso 1 1 calc R U . . .
C407 C 0.8105(7) 0.4429(3) 0.2888(6) 0.164(5) Uani 1 1 d . . . . .
H40F H 0.779303 0.440135 0.304254 0.196 Uiso 1 1 calc R U . . .
H40G H 0.840417 0.454959 0.298972 0.196 Uiso 1 1 calc R U . . .
C417 C 0.3970(8) 0.3541(3) 0.4240(5) 0.138(7) Uani 1 1 d . . . . .
H41G H 0.364050 0.345113 0.412765 0.166 Uiso 1 1 calc R U . . .
H41H H 0.430766 0.352404 0.410248 0.166 Uiso 1 1 calc R U . . .
C419 C 0.3415(6) 0.4411(3) 0.4447(4) 0.106(5) Uani 1 1 d . . . . .
H419 H 0.356772 0.430170 0.462054 0.127 Uiso 1 1 calc R U . . .
C420 C 0.2770(9) 0.5116(3) 0.1494(3) 0.133(7) Uani 1 1 d D . . . .
H420 H 0.271764 0.528780 0.161182 0.159 Uiso 1 1 calc R U . . .
C429 C 0.6040(7) 0.7402(3) 0.1285(4) 0.145(3) Uani 1 1 d . . . . .
H42A H 0.613456 0.743902 0.151093 0.217 Uiso 1 1 calc R U . . .
H42B H 0.587459 0.757441 0.118752 0.217 Uiso 1 1 calc R U . . .
H42C H 0.638711 0.734950 0.117076 0.217 Uiso 1 1 calc R U . . .
C435 C 0.6143(9) 0.3494(3) 0.0707(4) 0.172(6) Uani 1 1 d D . . . .
H435 H 0.580132 0.346634 0.056335 0.206 Uiso 1 1 calc R U . . .
C438 C 0.8469(11) 0.3081(4) 0.3094(6) 0.200(10) Uani 1 1 d . . . . .
H43I H 0.871935 0.320759 0.297245 0.300 Uiso 1 1 calc R U . . .
H43J H 0.869284 0.292327 0.318543 0.300 Uiso 1 1 calc R U . . .
H43K H 0.829086 0.318910 0.326675 0.300 Uiso 1 1 calc R U . . .
C442 C 0.4661(11) 0.7394(5) 0.3750(5) 0.196(9) Uani 1 1 d . . . . .
H44M H 0.473130 0.757068 0.387065 0.294 Uiso 1 1 calc R U . . .
H44N H 0.428386 0.731893 0.380216 0.294 Uiso 1 1 calc R U . . .
H44O H 0.467505 0.743460 0.351903 0.294 Uiso 1 1 calc R U . . .
C445 C 0.2523(8) 0.5071(4) 0.1196(6) 0.180(10) Uani 1 1 d D . . . .
H445 H 0.285743 0.503756 0.105440 0.216 Uiso 1 1 calc R U . . .
C455 C 0.6409(9) 0.3182(3) 0.0803(4) 0.175(7) Uani 1 1 d D . . . .
H45I H 0.682060 0.319993 0.084166 0.262 Uiso 1 1 calc R U . . .
H45J H 0.633872 0.304644 0.062701 0.262 Uiso 1 1 calc R U . . .
H45K H 0.622769 0.311141 0.099802 0.262 Uiso 1 1 calc R U . . .
C461 C 0.5579(8) 0.7139(3) 0.1259(5) 0.145(3) Uani 1 1 d . . . . .
H461 H 0.528024 0.716525 0.142541 0.174 Uiso 1 1 calc R U . . .
C464 C 0.4383(10) 0.3132(4) 0.4493(5) 0.189(9) Uani 1 1 d . . . . .
H46G H 0.423022 0.298967 0.464093 0.284 Uiso 1 1 calc R U . . .
H46H H 0.478872 0.316226 0.454086 0.284 Uiso 1 1 calc R U . . .
H46I H 0.433524 0.306440 0.427163 0.284 Uiso 1 1 calc R U . . .
C465 C 0.4070(9) 0.3407(3) 0.4532(5) 0.137(6) Uani 1 1 d . . . . .
H465 H 0.434905 0.353481 0.464606 0.164 Uiso 1 1 calc R U . . .
C466 C 0.6581(10) 0.3725(3) 0.0539(5) 0.211(8) Uani 1 1 d D . . . .
H46J H 0.642935 0.391907 0.056366 0.317 Uiso 1 1 calc R U . . .
H46K H 0.661577 0.368068 0.031054 0.317 Uiso 1 1 calc R U . . .
H46L H 0.695641 0.371278 0.064455 0.317 Uiso 1 1 calc R U . . .
C469 C 0.2226(9) 0.5341(3) 0.1043(5) 0.187(9) Uani 1 1 d D . . . .
H46M H 0.187891 0.528271 0.092653 0.280 Uiso 1 1 calc R U . . .
H46N H 0.248705 0.543370 0.089349 0.280 Uiso 1 1 calc R U . . .
H46O H 0.212707 0.547636 0.121303 0.280 Uiso 1 1 calc R U . . .
C54 C 0.2959(11) 0.6138(5) 0.0471(5) 0.284(7) Uani 1 1 d D . . . .
H54A H 0.299088 0.592855 0.044087 0.341 Uiso 1 1 calc R U . . .
H54B H 0.324898 0.622907 0.033483 0.341 Uiso 1 1 calc R U . . .
O042 O 0.7411(3) 0.89411(18) 0.7404(2) 0.086(3) Uani 1 1 d . . . . .
O102 O 0.7357(4) 0.9257(2) 0.6995(2) 0.095(3) Uani 1 1 d . . . . .
O137 O 0.6206(5) 0.9726(2) 0.8513(3) 0.156(3) Uani 1 1 d . . . . .
O169 O 0.6833(5) 0.8659(2) 0.8724(3) 0.120(4) Uani 1 1 d . . . . .
O369 O 0.7989(5) 0.7374(2) 0.7736(7) 0.331(9) Uani 1 1 d D . . . .
O441 O 0.7245(6) 0.8050(3) 0.6806(4) 0.196(7) Uani 1 1 d . . . . .
N061 N 0.6887(4) 0.9038(2) 0.7959(3) 0.066(3) Uani 1 1 d . . . . .
N130 N 0.7274(4) 0.9180(2) 0.7272(4) 0.077(3) Uani 1 1 d . . . . .
N152 N 0.6980(4) 0.8502(2) 0.8191(4) 0.106(4) Uani 1 1 d . . . . .
H152 H 0.692826 0.855589 0.799110 0.127 Uiso 1 1 calc R U . . .
N233 N 0.7116(5) 0.8171(3) 0.7654(5) 0.118(5) Uani 1 1 d D . . . .
N257 N 0.6761(5) 0.8423(4) 0.7059(4) 0.129(5) Uani 1 1 d . . . . .
H257 H 0.665982 0.848760 0.724690 0.155 Uiso 1 1 calc R U . . .
C1 C 0.7061(10) 0.8161(6) 0.7064(9) 0.175(13) Uani 1 1 d . . . . .
C25 C 0.7258(6) 0.8052(4) 0.7958(7) 0.121(7) Uani 1 1 d D . . . .
C41 C 0.7625(7) 0.7801(4) 0.8536(7) 0.148(10) Uani 1 1 d . . . . .
H41 H 0.774148 0.771217 0.873122 0.177 Uiso 1 1 calc R U . . .
C44 C 0.8237(8) 0.7248(4) 0.7433(10) 0.331(9) Uani 1 1 d . . . . .
H44F H 0.852356 0.737637 0.733731 0.397 Uiso 1 1 calc R U . . .
H44G H 0.793703 0.720344 0.727070 0.397 Uiso 1 1 calc R U . . .
C044 C 0.6818(5) 0.9306(3) 0.7847(4) 0.069(3) Uani 1 1 d . . . . .
C77 C 0.7519(7) 0.7751(4) 0.7403(6) 0.239(17) Uani 1 1 d D . . . .
H77 H 0.756679 0.763514 0.721785 0.287 Uiso 1 1 calc R U . . .
C092 C 0.6935(5) 0.9367(2) 0.7518(4) 0.072(4) Uani 1 1 d . . . . .
C099 C 0.6553(5) 0.9551(3) 0.8010(4) 0.081(4) Uani 1 1 d . . . . .
C158 C 0.6764(5) 0.9010(2) 0.8263(4) 0.072(4) Uani 1 1 d . . . . .
C183 C 0.6460(5) 0.9832(2) 0.7853(6) 0.108(6) Uani 1 1 d . . . . .
H183 H 0.630984 0.998636 0.797284 0.130 Uiso 1 1 calc R U . . .
C238 C 0.6534(5) 0.9227(3) 0.8499(3) 0.087(4) Uani 1 1 d . . . . .
H238 H 0.646725 0.918717 0.871845 0.104 Uiso 1 1 calc R U . . .
C269 C 0.6437(5) 0.9483(3) 0.8359(5) 0.099(5) Uani 1 1 d . . . . .
C272 C 0.6830(5) 0.9644(3) 0.7363(4) 0.088(4) Uani 1 1 d . . . . .
H272 H 0.692648 0.967200 0.714469 0.105 Uiso 1 1 calc R U . . .
C302 C 0.7186(6) 0.8212(3) 0.8243(8) 0.121(7) Uani 1 1 d . . . . .
C324 C 0.6586(6) 0.9870(3) 0.7540(5) 0.100(5) Uani 1 1 d . . . . .
H324 H 0.651101 1.004845 0.743902 0.120 Uiso 1 1 calc R U . . .
C345 C 0.6851(6) 0.8709(3) 0.8435(6) 0.102(5) Uani 1 1 d . . . . .
C366 C 0.7714(12) 0.7653(4) 0.7698(7) 0.331(9) Uani 1 1 d D . . . .
C371 C 0.7247(8) 0.8025(4) 0.7370(8) 0.161(12) Uani 1 1 d D . . . .
C374 C 0.6119(8) 0.9690(4) 0.8865(5) 0.156(3) Uani 1 1 d . . . . .
H37A H 0.648760 0.965272 0.897663 0.188 Uiso 1 1 calc R U . . .
H37B H 0.586074 0.952669 0.890576 0.188 Uiso 1 1 calc R U . . .
C375 C 0.7302(7) 0.8113(4) 0.8548(7) 0.146(8) Uani 1 1 d . . . . .
H375 H 0.720848 0.821071 0.873962 0.176 Uiso 1 1 calc R U . . .
C427 C 0.7563(7) 0.7790(4) 0.7982(8) 0.164(13) Uani 1 1 d D . . . .
C430 C 0.5845(8) 0.9980(4) 0.8993(5) 0.156(3) Uani 1 1 d . . . . .
H430 H 0.579832 0.995542 0.922991 0.188 Uiso 1 1 calc R U . . .
C440 C 0.6202(7) 1.0247(3) 0.8949(5) 0.156(3) Uani 1 1 d . . . . .
H44H H 0.615191 1.031751 0.872889 0.234 Uiso 1 1 calc R U . . .
H44I H 0.660479 1.020071 0.898861 0.234 Uiso 1 1 calc R U . . .
H44J H 0.608142 1.039383 0.910069 0.234 Uiso 1 1 calc R U . . .
C446 C 0.7729(13) 0.7668(6) 0.8257(10) 0.185(15) Uani 1 1 d . . . . .
H446 H 0.791902 0.748891 0.825592 0.222 Uiso 1 1 calc R U . . .
O443 O 0.5753(7) 0.9485(4) 0.6387(4) 0.212(4) Uani 1 1 d . . . . .
C449 C 0.5401(10) 0.9765(5) 0.6447(5) 0.212(4) Uani 1 1 d D . . . .
H44K H 0.562000 0.988567 0.660086 0.255 Uiso 1 1 calc R U . . .
H44L H 0.504193 0.971070 0.655239 0.255 Uiso 1 1 calc R U . . .
C53 C 0.2344(10) 0.6236(5) 0.0346(5) 0.284(7) Uani 1 1 d D . . . .
H53 H 0.220795 0.640204 0.047545 0.341 Uiso 1 1 calc R U . . .
C66 C 0.8974(8) 0.7024(4) 0.7871(6) 0.331(9) Uani 1 1 d D . . . .
H66A H 0.893463 0.722693 0.792671 0.497 Uiso 1 1 calc R U . . .
H66B H 0.936585 0.698718 0.780371 0.497 Uiso 1 1 calc R U . . .
H66C H 0.888815 0.690643 0.805816 0.497 Uiso 1 1 calc R U . . .
C7 C 0.8764(8) 0.6787(4) 0.7259(6) 0.331(9) Uani 1 1 d D . . . .
H7A H 0.877184 0.692337 0.708074 0.497 Uiso 1 1 calc R U . . .
H7B H 0.850537 0.662894 0.720386 0.497 Uiso 1 1 calc R U . . .
H7C H 0.914833 0.671125 0.729839 0.497 Uiso 1 1 calc R U . . .
C79 C 0.8541(8) 0.6948(4) 0.7582(7) 0.331(9) Uani 1 1 d D . . . .
H79 H 0.822953 0.682765 0.767353 0.397 Uiso 1 1 calc R U . . .
C8 C 0.5269(7) 0.9996(4) 0.8854(5) 0.156(3) Uani 1 1 d . . . . .
H8A H 0.502418 1.010702 0.899612 0.234 Uiso 1 1 calc R U . . .
H8B H 0.511339 0.980280 0.882847 0.234 Uiso 1 1 calc R U . . .
H8C H 0.528263 1.008960 0.864344 0.234 Uiso 1 1 calc R U . . .
C61 C 0.5242(10) 0.9957(5) 0.6141(5) 0.212(4) Uani 1 1 d D . . . .
H61 H 0.562651 0.999756 0.605073 0.255 Uiso 1 1 calc R U . . .
C10 C 0.5276(7) 0.7040(3) 0.0922(4) 0.145(3) Uani 1 1 d . . . . .
H10A H 0.550686 0.710483 0.074226 0.217 Uiso 1 1 calc R U . . .
H10B H 0.489510 0.712477 0.090503 0.217 Uiso 1 1 calc R U . . .
H10C H 0.524496 0.683119 0.091714 0.217 Uiso 1 1 calc R U . . .
C11 C 0.2600(12) 0.6345(5) 0.0025(5) 0.284(7) Uani 1 1 d D . . . .
H11A H 0.289652 0.648701 0.007178 0.426 Uiso 1 1 calc R U . . .
H11B H 0.229820 0.643189 -0.010736 0.426 Uiso 1 1 calc R U . . .
H11C H 0.276640 0.618337 -0.009060 0.426 Uiso 1 1 calc R U . . .
C14 C 0.1929(11) 0.5965(5) 0.0394(5) 0.284(7) Uani 1 1 d D . . . .
H14A H 0.160835 0.597689 0.024104 0.426 Uiso 1 1 calc R U . . .
H14B H 0.178520 0.596518 0.061350 0.426 Uiso 1 1 calc R U . . .
H14C H 0.214217 0.578816 0.035662 0.426 Uiso 1 1 calc R U . . .
C2 C 0.5001(17) 0.9728(6) 0.5899(7) 0.365(17) Uani 1 1 d D . . . .
H2A H 0.508550 0.953614 0.598053 0.548 Uiso 1 1 calc R U . . .
H2B H 0.517911 0.975381 0.568967 0.548 Uiso 1 1 calc R U . . .
H2C H 0.458751 0.975206 0.587543 0.548 Uiso 1 1 calc R U . . .
C4 C 0.5033(17) 1.0265(6) 0.6233(7) 0.340(15) Uani 1 1 d D . . . .
H4A H 0.462648 1.025791 0.628368 0.510 Uiso 1 1 calc R U . . .
H4B H 0.509156 1.039491 0.605274 0.510 Uiso 1 1 calc R U . . .
H4C H 0.524935 1.033267 0.642139 0.510 Uiso 1 1 calc R U . . .
C1_1 C 0.5820(7) 0.9302(4) 0.6639(4) 0.212(4) Uani 1 1 d D . . . .
C2_1 C 0.5606(5) 0.9342(3) 0.6949(4) 0.137(5) Uani 1 1 d D . . . .
H2_1 H 0.538106 0.950641 0.698951 0.165 Uiso 1 1 calc R U . . .
C3_1 C 0.5711(5) 0.9147(2) 0.7203(3) 0.099(4) Uani 1 1 d D . . . .
N4_1 N 0.6042(4) 0.8906(2) 0.7151(2) 0.092(3) Uani 1 1 d D . . . .
C4A_1 C 0.6261(6) 0.8856(3) 0.6840(3) 0.124(5) Uani 1 1 d D . . . .
C5_1 C 0.6589(7) 0.8608(4) 0.6773(4) 0.152(6) Uani 1 1 d D . . . .
C6_1 C 0.6827(7) 0.8555(4) 0.6472(4) 0.198(8) Uani 1 1 d D . . . .
H6_1 H 0.704575 0.838808 0.643637 0.238 Uiso 1 1 calc R U . . .
C7_1 C 0.6733(12) 0.8759(5) 0.6216(5) 0.263(11) Uani 1 1 d D . . . .
H7_1 H 0.690393 0.873226 0.601261 0.315 Uiso 1 1 calc R U . . .
C8_1 C 0.6381(9) 0.9001(5) 0.6273(4) 0.231(9) Uani 1 1 d D . . . .
H8_1 H 0.629443 0.912905 0.610260 0.277 Uiso 1 1 calc R U . . .
C8A_1 C 0.6155(6) 0.9053(3) 0.6586(3) 0.167(5) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0036 0.0017 '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'
Cl Cl 0.1526 0.1656 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0186 0.0107 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0068 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0063 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 C415 Cl3 115.9(11) . . ?
Cl2 C415 Cl4 113.9(10) . . ?
Cl2 C415 H415 104.7 . . ?
Cl3 C415 Cl4 111.6(13) . . ?
Cl3 C415 H415 104.7 . . ?
Cl4 C415 H415 104.7 . . ?
Cl5 C373 H373 109.2 . . ?
Cl6 C373 Cl5 109.5(10) . . ?
Cl6 C373 H373 109.2 . . ?
Cl7 C373 Cl5 109.7(9) . . ?
Cl7 C373 Cl6 110.0(8) . . ?
Cl7 C373 H373 109.2 . . ?
C198 O012 H012 109.5 . . ?
F004 C039 F006 106.0(7) . . ?
F004 C039 C043 108.4(9) . . ?
F004 C039 C180 111.8(9) . . ?
F006 C039 C043 106.7(8) . . ?
F006 C039 C180 108.1(9) . . ?
C180 C039 C043 115.2(8) . . ?
F007 C043 F008 108.9(8) . . ?
F007 C043 C039 106.5(9) . . ?
F007 C043 C198 114.2(9) . . ?
F008 C043 C039 105.5(8) . . ?
F008 C043 C198 109.6(9) . . ?
C198 C043 C039 111.7(8) . . ?
O018 C180 C039 114.7(11) . . ?
O024 C180 O018 129.6(10) . . ?
O024 C180 C039 115.7(10) . . ?
O012 C198 C043 111.9(10) . . ?
O022 C198 O012 125.8(9) . . ?
O022 C198 C043 122.2(9) . . ?
F013 C175 C201 105.3(11) . . ?
F013 C175 C347 113.8(9) . . ?
F014 C175 F013 106.2(10) . . ?
F014 C175 C201 105.5(8) . . ?
F014 C175 C347 110.9(11) . . ?
C347 C175 C201 114.5(10) . . ?
F009 C201 F010 109.7(8) . . ?
F009 C201 C175 105.2(10) . . ?
F009 C201 C225 116.5(11) . . ?
F010 C201 C175 105.3(9) . . ?
F010 C201 C225 107.9(10) . . ?
C225 C201 C175 111.8(9) . . ?
O041 C225 C201 112.0(14) . . ?
O117 C225 O041 124.1(14) . . ?
O117 C225 C201 123.9(11) . . ?
O029 C347 C175 115.7(12) . . ?
O162 C347 O029 130.5(14) . . ?
O162 C347 C175 113.7(13) . . ?
C123 O078 C283 121.8(10) . . ?
C306 O178 C352 121.6(14) . . ?
C422 O260 C448 117.4(17) . . ?
C379 O276 C432 119.0(14) . . ?
C370 O305 C363 117.5(17) . . ?
C320 O312 C406 115.3(14) . . ?
C423 O391 C453 114.0(15) . . ?
C211 N035 C139 114.1(11) . . ?
C115 N036 C097 116.0(11) . . ?
C118 N037 H037 114.0 . . ?
C200 N037 H037 114.0 . . ?
C200 N037 C118 132.0(11) . . ?
C286 N052 C235 123.2(14) . . ?
C146 N063 C164 115.9(13) . . ?
C253 N064 H064 114.4 . . ?
C297 N064 H064 114.3 . . ?
C297 N064 C253 131.3(12) . . ?
C286 N072 H072 119.0 . . ?
C293 N072 H072 119.1 . . ?
C293 N072 C286 121.9(13) . . ?
C214 N084 H084 113.9 . . ?
C390 N084 H084 113.8 . . ?
C390 N084 C214 132.3(14) . . ?
C106 N086 C214 114.0(13) . . ?
C106 N091 H091 114.2 . . ?
C348 N091 H091 114.2 . . ?
C348 N091 C106 131.6(11) . . ?
C291 N103 H103 117.6 . . ?
C291 N103 C338 124.8(13) . . ?
C338 N103 H103 117.6 . . ?
C213 N111 C255 118.8(14) . . ?
C284 N129 H129 122.9 . . ?
C365 N129 H129 123.0 . . ?
C365 N129 C284 114.1(13) . . ?
C338 N141 C316 119.6(13) . . ?
C377 N143 C255 111.9(15) . . ?
C263 N145 C386 115.9(13) . . ?
C392 N149 C263 125.8(14) . . ?
C385 N156 C343 118.8(13) . . ?
C393 N157 C282 117.2(14) . . ?
C244 N159 H159 115.5 . . ?
C316 N159 H159 115.5 . . ?
C316 N159 C244 129.0(12) . . ?
C262 N163 H163 114.0 . . ?
C262 N163 C270 132.0(16) . . ?
C270 N163 H163 114.0 . . ?
C394 N176 C235 115.5(15) . . ?
C270 N177 C343 119.3(15) . . ?
O066 N182 C230 111.3(14) . . ?
O236 N182 O066 127.9(14) . . ?
O236 N182 C230 120.7(11) . . ?
N243 N186 C204 122.2(13) . . ?
C384 N219 H219 114.1 . . ?
C392 N219 H219 114.0 . . ?
C392 N219 C384 131.9(15) . . ?
N186 N243 C193 121.2(12) . . ?
C213 N303 H303 116.8 . . ?
C460 N303 H303 116.8 . . ?
C460 N303 C213 126.3(16) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C19 C3 H3A 109.5 . . ?
C19 C3 H3B 109.4 . . ?
C19 C3 H3C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C15 H15A 109.4 . . ?
C17 C15 H15B 109.5 . . ?
C17 C15 H15C 109.5 . . ?
C15 C17 H17 108.6 . . ?
C15 C17 C433 115.1(14) . . ?
C363 C17 C15 111.8(13) . . ?
C363 C17 H17 108.7 . . ?
C363 C17 C433 103.7(15) . . ?
C433 C17 H17 108.7 . . ?
C3 C19 H19 109.0 . . ?
C3 C19 C34 116(2) . . ?
C3 C19 C432 101.3(16) . . ?
C34 C19 H19 109.1 . . ?
C432 C19 H19 108.9 . . ?
C432 C19 C34 112(2) . . ?
C19 C34 H34A 110.3 . . ?
C19 C34 H34B 110.2 . . ?
C19 C34 H34C 110.2 . . ?
H34A C34 H34B 108.7 . . ?
H34A C34 H34C 108.6 . . ?
H34B C34 H34C 108.7 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C456 C38 H38A 109.5 . . ?
C456 C38 H38B 109.4 . . ?
C456 C38 H38C 109.5 . . ?
C097 C083 C123 115.5(13) . . ?
C097 C083 C190 118.3(13) . . ?
C123 C083 C190 126.0(15) . . ?
H93A C93 H93B 109.4 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C434 C93 H93A 109.3 . . ?
C434 C93 H93B 109.7 . . ?
C434 C93 H93C 109.5 . . ?
N036 C097 C253 111.0(16) . . ?
C083 C097 N036 125.7(11) . . ?
C083 C097 C253 123.1(15) . . ?
N086 C106 N091 112.4(11) . . ?
N086 C106 C165 128.4(16) . . ?
N091 C106 C165 119.0(14) . . ?
N036 C115 C127 122.3(10) . . ?
N036 C115 C200 116.0(13) . . ?
C127 C115 C200 121.7(12) . . ?
C135 C118 N037 121.8(14) . . ?
C135 C118 C139 123.9(14) . . ?
C139 C118 N037 114.2(12) . . ?
O078 C123 C083 116.1(12) . . ?
O078 C123 C127 123.3(12) . . ?
C083 C123 C127 120.6(15) . . ?
C115 C127 H127 120.3 . . ?
C123 C127 C115 119.4(12) . . ?
C123 C127 H127 120.3 . . ?
C118 C135 H135 122.0 . . ?
C118 C135 C298 116.0(13) . . ?
C298 C135 H135 122.0 . . ?
N035 C139 C248 123.6(11) . . ?
C118 C139 N035 120.5(13) . . ?
C118 C139 C248 115.7(12) . . ?
N063 C146 C293 115.7(14) . . ?
C355 C146 N063 127.5(17) . . ?
C355 C146 C293 116.6(14) . . ?
N063 C164 C193 120.1(12) . . ?
C242 C164 N063 120.4(14) . . ?
C242 C164 C193 119.5(17) . . ?
C106 C165 H165 123.7 . . ?
C191 C165 C106 112.6(13) . . ?
C191 C165 H165 123.7 . . ?
C192 C171 H171 119.0 . . ?
C193 C171 H171 119.0 . . ?
C193 C171 C192 122.0(13) . . ?
C083 C190 H190 119.4 . . ?
C247 C190 C083 121.3(14) . . ?
C247 C190 H190 119.3 . . ?
C165 C191 H191 117.5 . . ?
C258 C191 C165 125.0(13) . . ?
C258 C191 H191 117.5 . . ?
C171 C192 H192 122.7 . . ?
C171 C192 C204 114.6(13) . . ?
C204 C192 H192 122.7 . . ?
N243 C193 C164 114.2(14) . . ?
C171 C193 N243 119.7(12) . . ?
C171 C193 C164 126.1(16) . . ?
O017 C200 N037 122.5(12) . . ?
O017 C200 C115 120.8(13) . . ?
N037 C200 C115 116.7(11) . . ?
N186 C204 C192 120.3(14) . . ?
N186 C204 C282 118.3(16) . . ?
C192 C204 C282 121.4(16) . . ?
N035 C211 C234 131.2(12) . . ?
N035 C211 C291 109.4(13) . . ?
C234 C211 C291 119.4(13) . . ?
N111 C213 N303 114.3(14) . . ?
N111 C213 C342 120.8(15) . . ?
N303 C213 C342 124.6(16) . . ?
N086 C214 N084 111.7(14) . . ?
N086 C214 C258 127.2(13) . . ?
C258 C214 N084 121.1(18) . . ?
C255 C228 C306 119.1(18) . . ?
C255 C228 C326 116.4(16) . . ?
C306 C228 C326 123.9(14) . . ?
C284 C230 N182 119.6(16) . . ?
C411 C230 N182 121.7(13) . . ?
C411 C230 C284 118.7(17) . . ?
C211 C234 H234 124.1 . . ?
C211 C234 C379 111.7(14) . . ?
C379 C234 H234 124.1 . . ?
N052 C235 C354 112.5(17) . . ?
N176 C235 N052 118.2(15) . . ?
N176 C235 C354 129.2(19) . . ?
C164 C242 H242 120.8 . . ?
C327 C242 C164 118.3(17) . . ?
C327 C242 H242 120.9 . . ?
O085 C244 N159 125.5(15) . . ?
O085 C244 C386 119.5(14) . . ?
N159 C244 C386 115.0(13) . . ?
C190 C247 H247 119.4 . . ?
C190 C247 C249 121.3(12) . . ?
C249 C247 H247 119.4 . . ?
C139 C248 C275 120.4(12) . . ?
C379 C248 C139 115.9(12) . . ?
C379 C248 C275 123.6(14) . . ?
C247 C249 H249 118.3 . . ?
C247 C249 C253 123.3(14) . . ?
C253 C249 H249 118.4 . . ?
N064 C253 C097 118.3(15) . . ?
N064 C253 C249 129.4(13) . . ?
C249 C253 C097 112.2(16) . . ?
N143 C255 N111 113.5(16) . . ?
C228 C255 N111 123.3(19) . . ?
C228 C255 N143 122.5(16) . . ?
C191 C258 C214 112.8(14) . . ?
C191 C258 H258 123.6 . . ?
C214 C258 H258 123.6 . . ?
C370 C261 C263 121.3(18) . . ?
C370 C261 C425 121.8(19) . . ?
C425 C261 C263 116.9(15) . . ?
O259 C262 N163 121(2) . . ?
O259 C262 C377 120.2(16) . . ?
N163 C262 C377 119.0(17) . . ?
N145 C263 N149 117.4(13) . . ?
N145 C263 C261 122.5(13) . . ?
N149 C263 C261 120.1(15) . . ?
N177 C270 N163 112.8(17) . . ?
N177 C270 C404 125.2(19) . . ?
C404 C270 N163 121.8(15) . . ?
C248 C275 H275 120.7 . . ?
C298 C275 C248 118.6(13) . . ?
C298 C275 H275 120.7 . . ?
N157 C282 C204 122.4(16) . . ?
N157 C282 C399 121.9(15) . . ?
C399 C282 C204 115.6(18) . . ?
O078 C283 H28A 109.0 . . ?
O078 C283 H28B 109.0 . . ?
O078 C283 C344 113.0(13) . . ?
H28A C283 H28B 107.8 . . ?
C344 C283 H28A 109.0 . . ?
C344 C283 H28B 109.0 . . ?
N129 C284 C230 116.6(16) . . ?
C337 C284 N129 119.8(15) . . ?
C337 C284 C230 124(2) . . ?
N052 C286 N072 114.2(14) . . ?
N052 C286 C311 115.9(18) . . ?
N072 C286 C311 129.9(15) . . ?
O094 C291 C211 111.8(16) . . ?
N103 C291 O094 129.4(14) . . ?
N103 C291 C211 118.7(12) . . ?
O216 C293 N072 122.6(17) . . ?
O216 C293 C146 120.8(15) . . ?
N072 C293 C146 116.6(12) . . ?
O069 C297 N064 123.2(16) . . ?
O069 C297 C365 119.9(14) . . ?
N064 C297 C365 116.5(13) . . ?
C135 C298 H298 117.3 . . ?
C275 C298 C135 125.3(12) . . ?
C275 C298 H298 117.4 . . ?
O178 C306 C228 116.7(19) . . ?
O178 C306 C323 122.9(16) . . ?
C228 C306 C323 120.4(15) . . ?
C286 C311 H311 117.5 . . ?
C372 C311 C286 125.1(17) . . ?
C372 C311 H311 117.5 . . ?
N159 C316 N141 113.3(14) . . ?
N159 C316 C317 128.3(13) . . ?
C317 C316 N141 118.3(16) . . ?
C316 C317 H317 119.9 . . ?
C368 C317 C316 120.3(14) . . ?
C368 C317 H317 119.8 . . ?
O312 C320 C337 114.0(18) . . ?
C353 C320 O312 129.4(17) . . ?
C353 C320 C337 116.5(15) . . ?
C306 C323 H323 123.4 . . ?
C377 C323 C306 113.2(19) . . ?
C377 C323 H323 123.5 . . ?
C228 C326 H326 120.8 . . ?
C342 C326 C228 118.5(13) . . ?
C342 C326 H326 120.8 . . ?
C242 C327 H327 119.6 . . ?
C242 C327 C355 120.7(15) . . ?
C355 C327 H327 119.7 . . ?
C338 C333 H333 121.8 . . ?
C338 C333 C368 116.3(14) . . ?
C368 C333 H333 121.8 . . ?
C284 C337 C320 122.1(17) . . ?
C284 C337 C431 113.3(16) . . ?
C320 C337 C431 124.2(17) . . ?
N141 C338 N103 107.9(13) . . ?
N141 C338 C333 123.4(14) . . ?
C333 C338 N103 128.7(15) . . ?
C370 C339 H339 118.4 . . ?
C386 C339 H339 118.4 . . ?
C386 C339 C370 123.2(16) . . ?
C213 C342 H342 119.1 . . ?
C326 C342 C213 121.8(17) . . ?
C326 C342 H342 119.1 . . ?
N177 C343 N156 115.8(14) . . ?
C380 C343 N156 122.6(16) . . ?
C380 C343 N177 121.5(17) . . ?
C283 C344 H344 109.6 . . ?
C283 C344 C409 108.1(13) . . ?
C283 C344 C414 107.3(14) . . ?
C409 C344 H344 109.6 . . ?
C409 C344 C414 112.6(14) . . ?
C414 C344 H344 109.5 . . ?
O107 C348 N091 124.0(14) . . ?
O107 C348 C3_1 117.7(13) . . ?
N091 C348 C3_1 118.4(14) . . ?
O178 C352 H35A 109.4 . . ?
O178 C352 H35B 109.4 . . ?
O178 C352 C421 111.2(15) . . ?
H35A C352 H35B 108.0 . . ?
C421 C352 H35A 109.4 . . ?
C421 C352 H35B 109.4 . . ?
C320 C353 H353 119.0 . . ?
C320 C353 C365 122.1(15) . . ?
C365 C353 H353 119.0 . . ?
C235 C354 C422 109(2) . . ?
C372 C354 C235 126.5(18) . . ?
C372 C354 C422 124.6(19) . . ?
C146 C355 C327 116.8(15) . . ?
C146 C355 H355 121.6 . . ?
C327 C355 H355 121.6 . . ?
O305 C363 C17 108.2(16) . . ?
O305 C363 H363 125.8 . . ?
C17 C363 H363 125.9 . . ?
N129 C365 C297 114.0(14) . . ?
C353 C365 N129 124.4(16) . . ?
C353 C365 C297 121.5(14) . . ?
C317 C368 C333 121.8(14) . . ?
C317 C368 H368 119.1 . . ?
C333 C368 H368 119.1 . . ?
O305 C370 C261 118(2) . . ?
O305 C370 C339 127(2) . . ?
C261 C370 C339 114.0(18) . . ?
C311 C372 C354 116.4(16) . . ?
C311 C372 H372 121.8 . . ?
C354 C372 H372 121.8 . . ?
N143 C377 C262 108.4(15) . . ?
N143 C377 C323 132(2) . . ?
C323 C377 C262 119.4(18) . . ?
O276 C379 C234 119.9(15) . . ?
C248 C379 O276 116.9(14) . . ?
C248 C379 C234 123.2(15) . . ?
C343 C380 C408 116.3(18) . . ?
C343 C380 C423 118.2(17) . . ?
C423 C380 C408 125.4(19) . . ?
C406 C382 H382 108.7 . . ?
C406 C382 C418 106.9(15) . . ?
C406 C382 C454 109.4(18) . . ?
C418 C382 H382 108.6 . . ?
C418 C382 C454 114.4(15) . . ?
C454 C382 H382 108.7 . . ?
C394 C383 H383 125.2 . . ?
C394 C383 C422 109.7(17) . . ?
C422 C383 H383 125.1 . . ?
O389 C384 N219 127.0(17) . . ?
O389 C384 C394 121.3(17) . . ?
N219 C384 C394 111.2(17) . . ?
N156 C385 C390 116.4(14) . . ?
N156 C385 C439 124.4(15) . . ?
C439 C385 C390 119.0(16) . . ?
N145 C386 C244 114.4(13) . . ?
N145 C386 C339 122.9(16) . . ?
C339 C386 C244 122.6(15) . . ?
O358 C390 N084 123.0(15) . . ?
O358 C390 C385 120.9(16) . . ?
N084 C390 C385 115.9(13) . . ?
N149 C392 C410 114.7(14) . . ?
N219 C392 N149 121.3(16) . . ?
N219 C392 C410 123.9(15) . . ?
N157 C393 C413 129.1(16) . . ?
N157 C393 C460 113.8(18) . . ?
C413 C393 C460 117.0(18) . . ?
N176 C394 C383 128.8(17) . . ?
N176 C394 C384 113.7(16) . . ?
C383 C394 C384 117.3(18) . . ?
C282 C399 H399 123.4 . . ?
C282 C399 C447 113.2(17) . . ?
C447 C399 H399 123.4 . . ?
C411 C403 H403 119.9 . . ?
C431 C403 H403 119.9 . . ?
C431 C403 C411 120.2(16) . . ?
C270 C404 H404 122.9 . . ?
C408 C404 C270 114.3(18) . . ?
C408 C404 H404 122.8 . . ?
O312 C406 H40A 109.4 . . ?
O312 C406 H40B 109.5 . . ?
C382 C406 O312 111.0(15) . . ?
C382 C406 H40A 109.4 . . ?
C382 C406 H40B 109.5 . . ?
H40A C406 H40B 108.0 . . ?
C380 C408 H408 118.4 . . ?
C404 C408 C380 123.1(18) . . ?
C404 C408 H408 118.4 . . ?
C344 C409 H40C 109.5 . . ?
C344 C409 H40D 109.5 . . ?
C344 C409 H40E 109.5 . . ?
H40C C409 H40D 109.5 . . ?
H40C C409 H40E 109.5 . . ?
H40D C409 H40E 109.5 . . ?
C392 C410 H410 119.7 . . ?
C425 C410 C392 120.6(17) . . ?
C425 C410 H410 119.7 . . ?
C230 C411 C403 120.0(14) . . ?
C230 C411 H411 120.0 . . ?
C403 C411 H411 120.0 . . ?
C393 C413 H413 123.3 . . ?
C447 C413 C393 113(2) . . ?
C447 C413 H413 123.3 . . ?
C344 C414 H41A 111.7 . . ?
C344 C414 H41B 111.6 . . ?
C344 C414 H41C 111.8 . . ?
H41A C414 H41B 107.2 . . ?
H41A C414 H41C 107.2 . . ?
H41B C414 H41C 107.1 . . ?
C382 C418 H41D 109.5 . . ?
C382 C418 H41E 109.5 . . ?
C382 C418 H41F 109.4 . . ?
H41D C418 H41E 109.5 . . ?
H41D C418 H41F 109.5 . . ?
H41E C418 H41F 109.5 . . ?
C352 C421 H421 106.9 . . ?
C352 C421 C468 109.1(16) . . ?
C457 C421 C352 115.3(14) . . ?
C457 C421 H421 106.8 . . ?
C457 C421 C468 111.5(13) . . ?
C468 C421 H421 106.8 . . ?
C354 C422 O260 113.6(19) . . ?
C354 C422 C383 128(2) . . ?
C383 C422 O260 119(2) . . ?
O391 C423 C380 114.2(18) . . ?
C439 C423 O391 123.4(19) . . ?
C439 C423 C380 121.9(17) . . ?
C261 C425 H425 119.1 . . ?
C410 C425 C261 121.8(18) . . ?
C410 C425 H425 119.1 . . ?
C337 C431 H431 118.2 . . ?
C403 C431 C337 123.6(15) . . ?
C403 C431 H431 118.2 . . ?
O276 C432 H43A 111.1 . . ?
O276 C432 H43B 110.9 . . ?
C19 C432 O276 104.0(15) . . ?
C19 C432 H43A 111.0 . . ?
C19 C432 H43B 110.9 . . ?
H43A C432 H43B 109.0 . . ?
C17 C433 H43C 109.4 . . ?
C17 C433 H43D 109.5 . . ?
C17 C433 H43E 109.4 . . ?
H43C C433 H43D 109.5 . . ?
H43C C433 H43E 109.5 . . ?
H43D C433 H43E 109.5 . . ?
C93 C434 H434 112.2 . . ?
C93 C434 C463 107(3) . . ?
C453 C434 C93 104(2) . . ?
C453 C434 H434 111.9 . . ?
C453 C434 C463 109(3) . . ?
C463 C434 H434 113.0 . . ?
C385 C439 H439 123.0 . . ?
C423 C439 C385 114.0(17) . . ?
C423 C439 H439 123.0 . . ?
H44A C444 H44B 109.5 . . ?
H44A C444 H44C 109.5 . . ?
H44B C444 H44C 109.5 . . ?
C456 C444 H44A 109.5 . . ?
C456 C444 H44B 109.5 . . ?
C456 C444 H44C 109.4 . . ?
C399 C447 H447 117.6 . . ?
C413 C447 C399 125(2) . . ?
C413 C447 H447 117.6 . . ?
O260 C448 H44D 110.6 . . ?
O260 C448 H44E 110.6 . . ?
H44D C448 H44E 108.8 . . ?
C456 C448 O260 105.6(17) . . ?
C456 C448 H44D 110.7 . . ?
C456 C448 H44E 110.6 . . ?
O391 C453 C434 105.7(19) . . ?
O391 C453 H45A 110.4 . . ?
O391 C453 H45B 110.8 . . ?
C434 C453 H45A 110.4 . . ?
C434 C453 H45B 110.8 . . ?
H45A C453 H45B 108.7 . . ?
C382 C454 H45C 109.5 . . ?
C382 C454 H45D 109.5 . . ?
C382 C454 H45E 109.5 . . ?
H45C C454 H45D 109.5 . . ?
H45C C454 H45E 109.5 . . ?
H45D C454 H45E 109.5 . . ?
C38 C456 C444 113(2) . . ?
C38 C456 C448 103(2) . . ?
C38 C456 H456 110.2 . . ?
C444 C456 C448 110(2) . . ?
C444 C456 H456 110.2 . . ?
C448 C456 H456 110.2 . . ?
C421 C457 H45F 109.5 . . ?
C421 C457 H45G 109.5 . . ?
C421 C457 H45H 109.5 . . ?
H45F C457 H45G 109.5 . . ?
H45F C457 H45H 109.5 . . ?
H45G C457 H45H 109.5 . . ?
O398 C460 C393 109(2) . . ?
N303 C460 O398 126(2) . . ?
N303 C460 C393 124.2(14) . . ?
C434 C463 H46A 128.7 . . ?
C434 C463 H46B 131.3 . . ?
C434 C463 H46C 128.5 . . ?
H46A C463 H46B 83.9 . . ?
H46A C463 H46C 84.9 . . ?
H46B C463 H46C 82.9 . . ?
C421 C468 H46D 109.5 . . ?
C421 C468 H46E 109.5 . . ?
C421 C468 H46F 109.5 . . ?
H46D C468 H46E 109.5 . . ?
H46D C468 H46F 109.5 . . ?
H46E C468 H46F 109.5 . . ?
C167 O027 C173 118.3(8) . . ?
C108 O071 C250 123.4(11) . . ?
C252 O073 C299 116.6(13) . . ?
C155 O074 C420 117.4(10) . . ?
C308 O112 C396 116.4(14) . . ?
C301 O120 C319 113.5(10) . . ?
C288 O187 C407 122.5(17) . . ?
C332 O210 C417 115.4(11) . . ?
C376 O240 C22 124.6(17) . . ?
C388 O356 C54 117(2) . . ?
O040 N5 C197 115.7(14) . . ?
O227 N5 O040 121.6(14) . . ?
O227 N5 C197 122.7(12) . . ?
C065 N016 H016 113.6 . . ?
C093 N016 H016 113.6 . . ?
C093 N016 C065 132.7(9) . . ?
C051 N019 C070 116.2(8) . . ?
C087 N026 H026 117.2 . . ?
C205 N026 H026 117.2 . . ?
C205 N026 C087 125.6(10) . . ?
C087 N030 C110 116.8(9) . . ?
C090 N031 C142 118.1(9) . . ?
C142 N038 H038 114.5 . . ?
C142 N038 C222 131.1(10) . . ?
C222 N038 H038 114.5 . . ?
C134 N046 H046 118.0 . . ?
C134 N046 C265 124.0(12) . . ?
C265 N046 H046 118.0 . . ?
C124 N047 C138 118.7(10) . . ?
C054 N048 C179 117.0(10) . . ?
C147 N050 H050 115.1 . . ?
C161 N050 H050 115.1 . . ?
C161 N050 C147 129.8(11) . . ?
C060 N053 N125 117.2(11) . . ?
C090 N055 H055 114.7 . . ?
C223 N055 H055 114.7 . . ?
C223 N055 C090 130.5(9) . . ?
C095 N056 C251 115.5(10) . . ?
C194 N057 C116 117.4(10) . . ?
C131 N059 C181 116.4(11) . . ?
C309 N062 C237 112.6(12) . . ?
C119 N067 C313 117.4(10) . . ?
C208 N075 C110 112.8(10) . . ?
C134 N077 H077 115.6 . . ?
C134 N077 C207 128.7(13) . . ?
C207 N077 H077 115.6 . . ?
C189 N081 H081 115.4 . . ?
C189 N081 C256 129.1(12) . . ?
C256 N081 H081 115.4 . . ?
C095 N082 H082 117.3 . . ?
C212 N082 H082 117.4 . . ?
C212 N082 C095 125.3(11) . . ?
C151 N088 C089 115.7(11) . . ?
O033 N096 C172 119.9(13) . . ?
O049 N096 O033 120.6(10) . . ?
O049 N096 C172 119.2(12) . . ?
C241 N098 H098 117.2 . . ?
C241 N098 C277 125.7(12) . . ?
C277 N098 H098 117.2 . . ?
C331 N104 H104 118.8 . . ?
C331 N104 C397 122.4(12) . . ?
C397 N104 H104 118.8 . . ?
C209 N121 C256 113.7(11) . . ?
N053 N125 C325 119.7(12) . . ?
C251 N133 H133 114.1 . . ?
C335 N133 H133 114.1 . . ?
C335 N133 C251 131.8(12) . . ?
C331 N150 C313 124.3(11) . . ?
C265 N154 C346 112.0(13) . . ?
C229 N160 C209 123.4(12) . . ?
C267 N168 C202 124.8(13) . . ?
C268 N221 H221 115.7 . . ?
C328 N221 H221 115.7 . . ?
C328 N221 C268 128.7(15) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C465 C6 H6A 109.4 . . ?
C465 C6 H6B 109.5 . . ?
C465 C6 H6C 109.6 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C445 C20 H20A 109.4 . . ?
C445 C20 H20B 109.5 . . ?
C445 C20 H20C 109.4 . . ?
O240 C22 H22A 108.5 . . ?
O240 C22 H22B 108.5 . . ?
O240 C22 C39 115.1(15) . . ?
H22A C22 H22B 107.5 . . ?
C39 C22 H22A 108.5 . . ?
C39 C22 H22B 108.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C39 C24 H24A 109.5 . . ?
C39 C24 H24B 109.4 . . ?
C39 C24 H24C 109.5 . . ?
C22 C39 H39 114.9 . . ?
C22 C39 C55 91.0(11) . . ?
C24 C39 C22 100.9(16) . . ?
C24 C39 H39 114.8 . . ?
C24 C39 C55 116.9(17) . . ?
C55 C39 H39 114.9 . . ?
H43F C43 H43G 109.5 . . ?
H43F C43 H43H 109.5 . . ?
H43G C43 H43H 109.5 . . ?
C400 C43 H43F 109.5 . . ?
C400 C43 H43G 109.4 . . ?
C400 C43 H43H 109.6 . . ?
N019 C051 C122 126.4(9) . . ?
N019 C051 C223 118.8(10) . . ?
C122 C051 C223 114.8(11) . . ?
N048 C054 C093 115.5(11) . . ?
N048 C054 C215 125.5(9) . . ?
C215 C054 C093 118.9(11) . . ?
C39 C55 H55A 109.5 . . ?
C39 C55 H55B 109.5 . . ?
C39 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C079 C058 C070 119.6(11) . . ?
C167 C058 C070 116.6(9) . . ?
C167 C058 C079 123.8(11) . . ?
N053 C060 C100 126.3(13) . . ?
N053 C060 C237 111.6(13) . . ?
C100 C060 C237 121.8(15) . . ?
C85 C62 H62 112.5 . . ?
C99 C62 H62 112.2 . . ?
C99 C62 C85 109.2(17) . . ?
C99 C62 C407 105.5(19) . . ?
C407 C62 H62 112.2 . . ?
C407 C62 C85 104.7(14) . . ?
N016 C065 C070 115.2(10) . . ?
N016 C065 C080 124.6(10) . . ?
C070 C065 C080 119.9(11) . . ?
N019 C070 C058 123.9(10) . . ?
N019 C070 C065 117.6(10) . . ?
C065 C070 C058 118.3(11) . . ?
C108 C076 C304 122.2(13) . . ?
C110 C076 C108 118.7(13) . . ?
C110 C076 C304 119.1(11) . . ?
C058 C079 H079 121.1 . . ?
C170 C079 C058 117.9(10) . . ?
C170 C079 H079 121.1 . . ?
C065 C080 H080 120.7 . . ?
C170 C080 C065 118.5(11) . . ?
C170 C080 H080 120.7 . . ?
C62 C85 H85A 111.5 . . ?
C62 C85 H85B 111.0 . . ?
C62 C85 H85C 111.2 . . ?
H85A C85 H85B 107.6 . . ?
H85A C85 H85C 107.7 . . ?
H85B C85 H85C 107.7 . . ?
N026 C087 C266 120.4(12) . . ?
N030 C087 N026 116.1(10) . . ?
N030 C087 C266 123.3(10) . . ?
N088 C089 C153 115.6(14) . . ?
N088 C089 C172 125.1(12) . . ?
C172 C089 C153 119.3(13) . . ?
N031 C090 N055 114.8(9) . . ?
N031 C090 C140 124.6(10) . . ?
N055 C090 C140 120.6(11) . . ?
O020 C093 N016 123.0(10) . . ?
O020 C093 C054 122.5(12) . . ?
N016 C093 C054 114.6(10) . . ?
N056 C095 N082 108.0(12) . . ?
N056 C095 C184 128.5(12) . . ?
C184 C095 N082 123.4(13) . . ?
C62 C99 H99A 109.5 . . ?
C62 C99 H99B 109.5 . . ?
C62 C99 H99C 109.4 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C060 C100 H100 122.3 . . ?
C199 C100 C060 115.5(12) . . ?
C199 C100 H100 122.2 . . ?
O071 C108 C076 120.0(14) . . ?
O071 C108 C128 121.1(12) . . ?
C076 C108 C128 119.0(12) . . ?
N075 C110 N030 110.6(10) . . ?
C076 C110 N030 122.5(12) . . ?
C076 C110 N075 126.9(11) . . ?
C237 C114 H114 121.6 . . ?
C296 C114 H114 121.6 . . ?
C296 C114 C237 116.8(14) . . ?
N057 C116 C287 118.5(12) . . ?
C197 C116 N057 121.0(14) . . ?
C197 C116 C287 120.5(15) . . ?
N067 C119 C222 121.3(10) . . ?
N067 C119 C224 124.7(12) . . ?
C224 C119 C222 113.8(12) . . ?
C051 C122 H122 122.1 . . ?
C167 C122 C051 115.9(10) . . ?
C167 C122 H122 122.0 . . ?
N047 C124 C232 123.2(11) . . ?
N047 C124 C325 117.3(12) . . ?
C232 C124 C325 119.4(12) . . ?
C108 C128 H128 120.9 . . ?
C108 C128 C208 118.2(11) . . ?
C208 C128 H128 120.9 . . ?
N059 C131 C212 122.0(12) . . ?
N059 C131 C217 125.6(15) . . ?
C217 C131 C212 112.0(14) . . ?
N046 C134 N077 118.0(12) . . ?
N046 C134 C307 121.0(15) . . ?
N077 C134 C307 120.8(15) . . ?
C313 C136 C301 120.2(12) . . ?
C313 C136 C330 110.4(13) . . ?
C330 C136 C301 128.9(13) . . ?
N047 C138 C205 123.0(13) . . ?
N047 C138 C336 121.2(10) . . ?
C336 C138 C205 115.8(12) . . ?
C090 C140 H140 122.8 . . ?
C206 C140 C090 114.3(11) . . ?
C206 C140 H140 122.8 . . ?
N031 C142 N038 113.6(10) . . ?
N031 C142 C174 123.8(11) . . ?
N038 C142 C174 122.5(11) . . ?
C172 C144 H144 119.1 . . ?
C172 C144 C300 121.7(14) . . ?
C300 C144 H144 119.1 . . ?
N050 C147 C179 111.9(12) . . ?
C218 C147 N050 125.2(12) . . ?
C218 C147 C179 122.6(14) . . ?
N088 C151 C226 129.1(12) . . ?
N088 C151 C328 108.4(15) . . ?
C226 C151 C328 122.5(17) . . ?
C308 C153 C089 121.8(14) . . ?
C308 C153 C322 127.9(15) . . ?
C322 C153 C089 110.4(16) . . ?
O074 C155 C185 116.0(12) . . ?
O074 C155 C215 119.1(11) . . ?
C185 C155 C215 124.7(12) . . ?
O032 C161 N050 125.2(14) . . ?
O032 C161 C194 117.5(11) . . ?
N050 C161 C194 117.4(11) . . ?
C173 C166 H166 108.0 . . ?
C173 C166 C273 107.0(10) . . ?
C173 C166 C349 112.8(12) . . ?
C273 C166 H166 108.0 . . ?
C349 C166 H166 108.0 . . ?
C349 C166 C273 112.9(11) . . ?
O027 C167 C058 115.4(9) . . ?
O027 C167 C122 123.5(11) . . ?
C122 C167 C058 121.1(10) . . ?
C079 C170 H170 117.3 . . ?
C080 C170 C079 125.4(10) . . ?
C080 C170 H170 117.3 . . ?
C089 C172 N096 119.6(12) . . ?
C144 C172 N096 117.5(14) . . ?
C144 C172 C089 122.5(12) . . ?
O027 C173 C166 107.2(9) . . ?
O027 C173 H17A 110.3 . . ?
O027 C173 H17B 110.3 . . ?
C166 C173 H17A 110.3 . . ?
C166 C173 H17B 110.3 . . ?
H17A C173 H17B 108.5 . . ?
C142 C174 H174 123.0 . . ?
C206 C174 C142 113.9(10) . . ?
C206 C174 H174 123.0 . . ?
N048 C179 C147 118.8(14) . . ?
N048 C179 C185 125.6(10) . . ?
C147 C179 C185 115.3(13) . . ?
N059 C181 C203 123.3(12) . . ?
N059 C181 C241 116.5(13) . . ?
C203 C181 C241 120.0(15) . . ?
C095 C184 H184 123.6 . . ?
C095 C184 C285 112.7(12) . . ?
C285 C184 H184 123.7 . . ?
C155 C185 C179 112.5(11) . . ?
C254 C185 C155 129.1(15) . . ?
C254 C185 C179 118.4(13) . . ?
C232 C188 H188 121.5 . . ?
C336 C188 H188 121.5 . . ?
C336 C188 C232 117.0(12) . . ?
O195 C189 N081 125.4(13) . . ?
O195 C189 C208 119.2(12) . . ?
N081 C189 C208 115.3(11) . . ?
N057 C194 C161 114.3(11) . . ?
C315 C194 N057 123.0(13) . . ?
C315 C194 C161 122.7(11) . . ?
C265 C196 C364 117.8(17) . . ?
C388 C196 C265 118.3(19) . . ?
C388 C196 C364 123.3(18) . . ?
C116 C197 N5 120.2(16) . . ?
C116 C197 C295 119.2(14) . . ?
C295 C197 N5 120.5(14) . . ?
C100 C199 H199 121.3 . . ?
C100 C199 C325 117.4(11) . . ?
C325 C199 H199 121.3 . . ?
N168 C202 C274 113.1(18) . . ?
C268 C202 N168 123.9(14) . . ?
C268 C202 C274 122.8(17) . . ?
C181 C203 C252 119.0(14) . . ?
C341 C203 C181 122.9(14) . . ?
C341 C203 C252 118.1(15) . . ?
O045 C205 N026 126.1(11) . . ?
O045 C205 C138 119.9(12) . . ?
N026 C205 C138 114.1(12) . . ?
C140 C206 H206 117.5 . . ?
C174 C206 C140 124.9(10) . . ?
C174 C206 H206 117.5 . . ?
O113 C207 N077 121.3(18) . . ?
O113 C207 C309 121.8(15) . . ?
N077 C207 C309 116.8(13) . . ?
N075 C208 C128 124.4(12) . . ?
N075 C208 C189 112.7(11) . . ?
C128 C208 C189 122.8(12) . . ?
N121 C209 N160 117.5(13) . . ?
N121 C209 C292 129.7(13) . . ?
N160 C209 C292 112.8(15) . . ?
O109 C212 N082 126.1(13) . . ?
O109 C212 C131 118.7(13) . . ?
N082 C212 C131 115.2(12) . . ?
C054 C215 H215 123.0 . . ?
C155 C215 C054 114.0(11) . . ?
C155 C215 H215 123.0 . . ?
C131 C217 H217 120.8 . . ?
C131 C217 C252 118.4(14) . . ?
C252 C217 H217 120.8 . . ?
C147 C218 H218 120.5 . . ?
C147 C218 C280 119.0(13) . . ?
C280 C218 H218 120.5 . . ?
O034 C222 N038 123.9(11) . . ?
O034 C222 C119 125.2(11) . . ?
N038 C222 C119 110.8(11) . . ?
O028 C223 N055 124.2(11) . . ?
O028 C223 C051 123.8(11) . . ?
N055 C223 C051 112.0(11) . . ?
C119 C224 H224 118.8 . . ?
C119 C224 C301 122.5(12) . . ?
C301 C224 H224 118.7 . . ?
C151 C226 H226 119.8 . . ?
C151 C226 C308 120.3(14) . . ?
C308 C226 H226 119.8 . . ?
N160 C229 C289 119.5(13) . . ?
N160 C229 C335 116.0(14) . . ?
C335 C229 C289 123.9(14) . . ?
C124 C232 C188 120.0(11) . . ?
C124 C232 H232 120.0 . . ?
C188 C232 H232 120.0 . . ?
N062 C237 C060 116.7(13) . . ?
N062 C237 C114 125.0(11) . . ?
C114 C237 C060 118.3(16) . . ?
N098 C241 C181 120.5(14) . . ?
N098 C241 C334 123.3(13) . . ?
C181 C241 C334 116.1(13) . . ?
C250 C246 H246 106.3 . . ?
C250 C246 C367 121.8(15) . . ?
C250 C246 C438 110.0(13) . . ?
C367 C246 H246 106.3 . . ?
C367 C246 C438 105.2(14) . . ?
C438 C246 H246 106.3 . . ?
O071 C250 H25A 108.8 . . ?
O071 C250 H25B 108.8 . . ?
C246 C250 O071 113.9(12) . . ?
C246 C250 H25A 108.7 . . ?
C246 C250 H25B 108.8 . . ?
H25A C250 H25B 107.7 . . ?
N056 C251 C278 122.8(12) . . ?
N133 C251 N056 115.4(12) . . ?
N133 C251 C278 121.8(15) . . ?
O073 C252 C203 118.3(17) . . ?
O073 C252 C217 124.7(14) . . ?
C203 C252 C217 117.0(14) . . ?
C185 C254 H254 119.0 . . ?
C280 C254 C185 121.9(14) . . ?
C280 C254 H254 119.1 . . ?
N121 C256 N081 109.7(12) . . ?
N121 C256 C271 128.5(13) . . ?
C271 C256 N081 121.3(15) . . ?
N154 C265 N046 115.0(11) . . ?
N154 C265 C196 128.2(16) . . ?
C196 C265 N046 116.8(14) . . ?
C087 C266 H266 121.5 . . ?
C304 C266 C087 116.9(11) . . ?
C304 C266 H266 121.5 . . ?
N168 C267 C277 120.8(14) . . ?
N168 C267 C294 121.2(15) . . ?
C294 C267 C277 117.8(16) . . ?
N221 C268 C350 123.3(16) . . ?
C202 C268 N221 112.6(17) . . ?
C202 C268 C350 124.1(15) . . ?
C256 C271 H271 121.5 . . ?
C256 C271 C281 117.0(13) . . ?
C281 C271 H271 121.5 . . ?
C166 C273 H27A 109.5 . . ?
C166 C273 H27B 109.5 . . ?
C166 C273 H27C 109.4 . . ?
H27A C273 H27B 109.5 . . ?
H27A C273 H27C 109.5 . . ?
H27B C273 H27C 109.5 . . ?
C288 C274 C202 117.6(17) . . ?
C357 C274 C202 115(2) . . ?
C357 C274 C288 127(2) . . ?
O245 C277 N098 124.0(14) . . ?
O245 C277 C267 123.9(15) . . ?
N098 C277 C267 111.9(15) . . ?
C251 C278 H278 121.6 . . ?
C285 C278 C251 116.8(13) . . ?
C285 C278 H278 121.5 . . ?
C218 C280 H280 118.6 . . ?
C254 C280 C218 122.8(12) . . ?
C254 C280 H280 118.6 . . ?
C271 C281 H281 120.5 . . ?
C271 C281 C292 119.0(13) . . ?
C292 C281 H281 120.5 . . ?
C184 C285 H285 118.1 . . ?
C278 C285 C184 123.7(11) . . ?
C278 C285 H285 118.2 . . ?
C116 C287 C419 118.0(13) . . ?
C332 C287 C116 120.6(13) . . ?
C332 C287 C419 121.4(14) . . ?
O187 C288 C274 114(2) . . ?
O187 C288 C294 119(2) . . ?
C274 C288 C294 127.0(15) . . ?
C229 C289 H289 120.1 . . ?
C376 C289 C229 119.9(16) . . ?
C376 C289 H289 120.0 . . ?
C209 C292 C281 112.0(14) . . ?
C376 C292 C209 124.7(18) . . ?
C376 C292 C281 123.1(18) . . ?
C267 C294 H294 121.9 . . ?
C288 C294 C267 116.1(15) . . ?
C288 C294 H294 122.0 . . ?
C197 C295 H295 120.8 . . ?
C359 C295 C197 118.3(14) . . ?
C359 C295 H295 120.9 . . ?
C114 C296 H296 118.9 . . ?
C114 C296 C405 122.1(15) . . ?
C405 C296 H296 119.0 . . ?
O073 C299 H29A 110.3 . . ?
O073 C299 H29B 110.4 . . ?
H29A C299 H29B 108.6 . . ?
C400 C299 O073 106.9(15) . . ?
C400 C299 H29A 110.3 . . ?
C400 C299 H29B 110.4 . . ?
C144 C300 H300 118.5 . . ?
C144 C300 C322 123.1(13) . . ?
C322 C300 H300 118.5 . . ?
O120 C301 C136 115.0(13) . . ?
O120 C301 C224 132.6(13) . . ?
C224 C301 C136 112.4(11) . . ?
C076 C304 H304 119.4 . . ?
C266 C304 C076 121.3(11) . . ?
C266 C304 H304 119.3 . . ?
C134 C307 H307 119.5 . . ?
C364 C307 C134 121.0(15) . . ?
C364 C307 H307 119.5 . . ?
O112 C308 C153 111.1(17) . . ?
O112 C308 C226 131.4(16) . . ?
C153 C308 C226 117.4(15) . . ?
N062 C309 C207 118.4(15) . . ?
N062 C309 C405 129.0(16) . . ?
C405 C309 C207 112.6(16) . . ?
C330 C310 H310 120.6 . . ?
C330 C310 C331 118.8(14) . . ?
C331 C310 H310 120.6 . . ?
N067 C313 N150 116.6(11) . . ?
N067 C313 C136 122.1(13) . . ?
N150 C313 C136 121.2(12) . . ?
C194 C315 H315 119.4 . . ?
C332 C315 C194 121.1(13) . . ?
C332 C315 H315 119.5 . . ?
O120 C319 H31A 111.0 . . ?
O120 C319 H31B 111.0 . . ?
O120 C319 C435 103.8(10) . . ?
H31A C319 H31B 109.0 . . ?
C435 C319 H31A 111.0 . . ?
C435 C319 H31B 111.0 . . ?
C153 C322 H322 118.7 . . ?
C300 C322 C153 122.6(13) . . ?
C300 C322 H322 118.7 . . ?
N125 C325 C124 113.2(14) . . ?
N125 C325 C199 123.2(12) . . ?
C199 C325 C124 123.2(11) . . ?
O148 C328 N221 124.4(17) . . ?
O148 C328 C151 118.7(18) . . ?
N221 C328 C151 116.9(16) . . ?
C136 C330 H330 116.9 . . ?
C310 C330 C136 126.2(14) . . ?
C310 C330 H330 116.9 . . ?
N104 C331 C310 126.5(13) . . ?
N150 C331 N104 114.1(12) . . ?
N150 C331 C310 118.8(13) . . ?
C287 C332 O210 115.0(13) . . ?
C315 C332 O210 126.2(12) . . ?
C315 C332 C287 118.8(13) . . ?
C241 C334 H334 118.8 . . ?
C362 C334 C241 122.4(13) . . ?
C362 C334 H334 118.8 . . ?
O321 C335 N133 124.4(14) . . ?
O321 C335 C229 117.9(16) . . ?
N133 C335 C229 117.6(15) . . ?
C138 C336 H336 120.2 . . ?
C188 C336 C138 119.7(12) . . ?
C188 C336 H336 120.1 . . ?
C203 C341 H341 121.5 . . ?
C203 C341 C362 117.1(13) . . ?
C362 C341 H341 121.5 . . ?
N154 C346 C360 123.5(16) . . ?
N154 C346 C397 112.8(14) . . ?
C360 C346 C397 123.6(15) . . ?
C166 C349 H34D 109.5 . . ?
C166 C349 H34E 109.5 . . ?
C166 C349 H34F 109.5 . . ?
H34D C349 H34E 109.5 . . ?
H34D C349 H34F 109.5 . . ?
H34E C349 H34F 109.5 . . ?
C268 C350 H350 124.8 . . ?
C268 C350 C381 110.3(15) . . ?
C381 C350 H350 124.8 . . ?
C274 C357 H357 117.2 . . ?
C274 C357 C381 126(2) . . ?
C381 C357 H357 117.2 . . ?
C295 C359 H359 117.2 . . ?
C419 C359 C295 125.6(15) . . ?
C419 C359 H359 117.2 . . ?
C346 C360 H360 119.5 . . ?
C388 C360 C346 121.1(19) . . ?
C388 C360 H360 119.4 . . ?
C334 C362 C341 121.5(14) . . ?
C334 C362 H362 119.3 . . ?
C341 C362 H362 119.2 . . ?
C196 C364 H364 120.4 . . ?
C307 C364 C196 119.2(15) . . ?
C307 C364 H364 120.4 . . ?
C246 C367 H36A 109.4 . . ?
C246 C367 H36B 109.5 . . ?
C246 C367 H36C 109.5 . . ?
H36A C367 H36B 109.5 . . ?
H36A C367 H36C 109.5 . . ?
H36B C367 H36C 109.5 . . ?
C289 C376 O240 122(2) . . ?
C289 C376 C292 119(2) . . ?
C292 C376 O240 118(2) . . ?
C350 C381 H381 119.2 . . ?
C357 C381 C350 121.6(16) . . ?
C357 C381 H381 119.2 . . ?
C196 C388 O356 115(3) . . ?
C196 C388 C360 116.5(19) . . ?
C360 C388 O356 126(3) . . ?
O112 C396 H39A 110.8 . . ?
O112 C396 H39B 110.8 . . ?
O112 C396 C461 104.6(15) . . ?
H39A C396 H39B 108.9 . . ?
C461 C396 H39A 110.9 . . ?
C461 C396 H39B 110.8 . . ?
O279 C397 N104 129.6(15) . . ?
O279 C397 C346 120.5(16) . . ?
N104 C397 C346 109.3(16) . . ?
C43 C400 H400 111.6 . . ?
C299 C400 C43 104.4(15) . . ?
C299 C400 H400 111.7 . . ?
C442 C400 C43 110.6(18) . . ?
C442 C400 C299 106.6(17) . . ?
C442 C400 H400 111.7 . . ?
C296 C405 C309 114.4(15) . . ?
C296 C405 H405 122.8 . . ?
C309 C405 H405 122.9 . . ?
O187 C407 C62 104.4(18) . . ?
O187 C407 H40F 110.9 . . ?
O187 C407 H40G 110.9 . . ?
C62 C407 H40F 110.9 . . ?
C62 C407 H40G 110.8 . . ?
H40F C407 H40G 108.9 . . ?
O210 C417 H41G 110.2 . . ?
O210 C417 H41H 110.3 . . ?
H41G C417 H41H 108.5 . . ?
C465 C417 O210 107.3(14) . . ?
C465 C417 H41G 110.3 . . ?
C465 C417 H41H 110.2 . . ?
C287 C419 H419 121.1 . . ?
C359 C419 C287 117.8(15) . . ?
C359 C419 H419 121.1 . . ?
O074 C420 H420 122.8 . . ?
C445 C420 O074 114.4(13) . . ?
C445 C420 H420 122.8 . . ?
H42A C429 H42B 109.5 . . ?
H42A C429 H42C 109.5 . . ?
H42B C429 H42C 109.5 . . ?
C461 C429 H42A 109.5 . . ?
C461 C429 H42B 109.5 . . ?
C461 C429 H42C 109.4 . . ?
C319 C435 H435 109.3 . . ?
C319 C435 C455 96.3(11) . . ?
C319 C435 C466 115.1(13) . . ?
C455 C435 H435 109.3 . . ?
C455 C435 C466 116.8(14) . . ?
C466 C435 H435 109.3 . . ?
C246 C438 H43I 109.5 . . ?
C246 C438 H43J 109.5 . . ?
C246 C438 H43K 109.5 . . ?
H43I C438 H43J 109.5 . . ?
H43I C438 H43K 109.5 . . ?
H43J C438 H43K 109.5 . . ?
C400 C442 H44M 109.5 . . ?
C400 C442 H44N 109.5 . . ?
C400 C442 H44O 109.4 . . ?
H44M C442 H44N 109.5 . . ?
H44M C442 H44O 109.5 . . ?
H44N C442 H44O 109.5 . . ?
C20 C445 H445 103.4 . . ?
C420 C445 C20 113.7(18) . . ?
C420 C445 H445 103.4 . . ?
C420 C445 C469 114.6(17) . . ?
C469 C445 C20 116.1(15) . . ?
C469 C445 H445 103.4 . . ?
C435 C455 H45I 109.5 . . ?
C435 C455 H45J 109.5 . . ?
C435 C455 H45K 109.4 . . ?
H45I C455 H45J 109.5 . . ?
H45I C455 H45K 109.5 . . ?
H45J C455 H45K 109.5 . . ?
C396 C461 H461 109.3 . . ?
C429 C461 C396 104.0(12) . . ?
C429 C461 H461 109.3 . . ?
C10 C461 C396 100.6(13) . . ?
C10 C461 C429 123.1(14) . . ?
C10 C461 H461 109.3 . . ?
H46G C464 H46H 109.5 . . ?
H46G C464 H46I 109.5 . . ?
H46H C464 H46I 109.5 . . ?
C465 C464 H46G 109.4 . . ?
C465 C464 H46H 109.5 . . ?
C465 C464 H46I 109.5 . . ?
C6 C465 H465 104.4 . . ?
C417 C465 C6 109.8(17) . . ?
C417 C465 C464 111.8(17) . . ?
C417 C465 H465 104.4 . . ?
C464 C465 C6 120.4(17) . . ?
C464 C465 H465 104.3 . . ?
C435 C466 H46J 109.5 . . ?
C435 C466 H46K 109.5 . . ?
C435 C466 H46L 109.5 . . ?
H46J C466 H46K 109.5 . . ?
H46J C466 H46L 109.5 . . ?
H46K C466 H46L 109.5 . . ?
C445 C469 H46M 109.4 . . ?
C445 C469 H46N 109.5 . . ?
C445 C469 H46O 109.5 . . ?
H46M C469 H46N 109.5 . . ?
H46M C469 H46O 109.5 . . ?
H46N C469 H46O 109.5 . . ?
O356 C54 H54A 108.1 . . ?
O356 C54 H54B 108.3 . . ?
O356 C54 C53 116.2(19) . . ?
H54A C54 H54B 107.4 . . ?
C53 C54 H54A 108.2 . . ?
C53 C54 H54B 108.3 . . ?
C269 O137 C374 114.5(15) . . ?
C366 O369 C44 116(2) . . ?
C158 N061 C044 113.5(11) . . ?
O042 N130 C092 109.2(13) . . ?
O102 N130 O042 128.1(11) . . ?
O102 N130 C092 122.6(11) . . ?
C302 N152 H152 116.8 . . ?
C345 N152 H152 116.7 . . ?
C345 N152 C302 126.6(18) . . ?
C371 N233 C25 121(2) . . ?
C1 N257 H257 115.3 . . ?
C1 N257 C5_1 129(2) . . ?
C5_1 N257 H257 115.4 . . ?
O441 C1 N257 121(3) . . ?
O441 C1 C371 117(3) . . ?
N257 C1 C371 122(2) . . ?
N233 C25 C427 121(2) . . ?
C302 C25 N233 120.9(18) . . ?
C302 C25 C427 118(2) . . ?
C375 C41 H41 119.1 . . ?
C446 C41 H41 119.1 . . ?
C446 C41 C375 122(3) . . ?
O369 C44 H44F 111.7 . . ?
O369 C44 H44G 111.7 . . ?
O369 C44 C79 101(3) . . ?
H44F C44 H44G 109.4 . . ?
C79 C44 H44F 111.6 . . ?
C79 C44 H44G 111.7 . . ?
N061 C044 C092 119.5(11) . . ?
N061 C044 C099 127.7(14) . . ?
C092 C044 C099 112.2(14) . . ?
C366 C77 H77 119.4 . . ?
C366 C77 C371 121(2) . . ?
C371 C77 H77 119.4 . . ?
C044 C092 N130 128.4(11) . . ?
C044 C092 C272 124.3(13) . . ?
C272 C092 N130 106.7(14) . . ?
C044 C099 C183 123.0(15) . . ?
C044 C099 C269 111.4(13) . . ?
C183 C099 C269 125.5(14) . . ?
N061 C158 C238 130.3(11) . . ?
N061 C158 C345 119.6(14) . . ?
C238 C158 C345 110.0(15) . . ?
C099 C183 H183 119.7 . . ?
C324 C183 C099 120.6(14) . . ?
C324 C183 H183 119.7 . . ?
C158 C238 H238 124.1 . . ?
C269 C238 C158 111.9(13) . . ?
C269 C238 H238 124.0 . . ?
O137 C269 C099 110.1(15) . . ?
C238 C269 O137 125.4(19) . . ?
C238 C269 C099 124.4(14) . . ?
C092 C272 H272 120.1 . . ?
C324 C272 C092 119.8(13) . . ?
C324 C272 H272 120.1 . . ?
C25 C302 N152 114(2) . . ?
C375 C302 N152 121(2) . . ?
C375 C302 C25 124.8(18) . . ?
C183 C324 C272 120.0(14) . . ?
C183 C324 H324 120.0 . . ?
C272 C324 H324 120.0 . . ?
O169 C345 N152 125.1(15) . . ?
O169 C345 C158 127.2(18) . . ?
N152 C345 C158 107.7(16) . . ?
C77 C366 O369 122(3) . . ?
C77 C366 C427 121(2) . . ?
C427 C366 O369 116(2) . . ?
N233 C371 C1 116.7(19) . . ?
N233 C371 C77 117(2) . . ?
C77 C371 C1 126(2) . . ?
O137 C374 H37A 110.3 . . ?
O137 C374 H37B 110.3 . . ?
O137 C374 C430 107.1(16) . . ?
H37A C374 H37B 108.5 . . ?
C430 C374 H37A 110.4 . . ?
C430 C374 H37B 110.3 . . ?
C41 C375 H375 124.6 . . ?
C302 C375 C41 111(2) . . ?
C302 C375 H375 124.5 . . ?
C366 C427 C25 118(3) . . ?
C446 C427 C25 125(3) . . ?
C446 C427 C366 117(2) . . ?
C374 C430 H430 106.4 . . ?
C440 C430 C374 115.6(14) . . ?
C440 C430 H430 106.5 . . ?
C8 C430 C374 106.7(14) . . ?
C8 C430 H430 106.4 . . ?
C8 C430 C440 114.7(18) . . ?
C430 C440 H44H 109.5 . . ?
C430 C440 H44I 109.5 . . ?
C430 C440 H44J 109.5 . . ?
H44H C440 H44I 109.5 . . ?
H44H C440 H44J 109.5 . . ?
H44I C440 H44J 109.5 . . ?
C41 C446 H446 120.3 . . ?
C427 C446 C41 119(3) . . ?
C427 C446 H446 120.3 . . ?
C1_1 O443 C449 117.1(18) . . ?
O443 C449 H44K 108.0 . . ?
O443 C449 H44L 108.0 . . ?
O443 C449 C61 117(2) . . ?
H44K C449 H44L 107.2 . . ?
C61 C449 H44K 108.0 . . ?
C61 C449 H44L 108.0 . . ?
C54 C53 H53 109.9 . . ?
C54 C53 C14 106.0(17) . . ?
C11 C53 C54 90.9(15) . . ?
C11 C53 H53 110.0 . . ?
C11 C53 C14 127.2(18) . . ?
C14 C53 H53 110.1 . . ?
H66A C66 H66B 107.7 . . ?
H66A C66 H66C 107.8 . . ?
H66B C66 H66C 107.7 . . ?
C79 C66 H66A 111.1 . . ?
C79 C66 H66B 111.2 . . ?
C79 C66 H66C 111.1 . . ?
H7A C7 H7B 105.1 . . ?
H7A C7 H7C 105.1 . . ?
H7B C7 H7C 105.1 . . ?
C79 C7 H7A 113.5 . . ?
C79 C7 H7B 113.6 . . ?
C79 C7 H7C 113.5 . . ?
C44 C79 H79 107.4 . . ?
C66 C79 C44 110.4(16) . . ?
C66 C79 C7 120.8(13) . . ?
C66 C79 H79 107.5 . . ?
C7 C79 C44 102.6(19) . . ?
C7 C79 H79 107.4 . . ?
C430 C8 H8A 109.5 . . ?
C430 C8 H8B 109.5 . . ?
C430 C8 H8C 109.4 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C449 C61 H61 101.8 . . ?
C2 C61 C449 102.0(19) . . ?
C2 C61 H61 102.0 . . ?
C2 C61 C4 132(2) . . ?
C4 C61 C449 113(2) . . ?
C4 C61 H61 101.8 . . ?
C461 C10 H10A 109.4 . . ?
C461 C10 H10B 109.5 . . ?
C461 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C53 C11 H11A 109.6 . . ?
C53 C11 H11B 109.4 . . ?
C53 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C53 C14 H14A 112.8 . . ?
C53 C14 H14B 112.7 . . ?
C53 C14 H14C 113.0 . . ?
H14A C14 H14B 106.0 . . ?
H14A C14 H14C 106.0 . . ?
H14B C14 H14C 105.9 . . ?
C61 C2 H2A 113.7 . . ?
C61 C2 H2B 113.9 . . ?
C61 C2 H2C 114.0 . . ?
H2A C2 H2B 104.8 . . ?
H2A C2 H2C 104.8 . . ?
H2B C2 H2C 104.7 . . ?
C61 C4 H4A 113.8 . . ?
C61 C4 H4B 113.9 . . ?
C61 C4 H4C 113.9 . . ?
H4A C4 H4B 104.7 . . ?
H4A C4 H4C 104.7 . . ?
H4B C4 H4C 104.7 . . ?
O443 C1_1 C2_1 126.0(16) . . ?
O443 C1_1 C8A_1 116.7(16) . . ?
C2_1 C1_1 C8A_1 117.3(13) . . ?
C1_1 C2_1 H2_1 118.6 . . ?
C1_1 C2_1 C3_1 122.7(13) . . ?
C3_1 C2_1 H2_1 118.6 . . ?
C2_1 C3_1 C348 122.0(13) . . ?
N4_1 C3_1 C348 118.0(12) . . ?
N4_1 C3_1 C2_1 119.9(11) . . ?
C3_1 N4_1 C4A_1 119.1(10) . . ?
N4_1 C4A_1 C5_1 121.2(11) . . ?
N4_1 C4A_1 C8A_1 120.7(10) . . ?
C5_1 C4A_1 C8A_1 118.1(11) . . ?
C4A_1 C5_1 N257 116.8(12) . . ?
C6_1 C5_1 N257 119.7(14) . . ?
C6_1 C5_1 C4A_1 122.8(14) . . ?
C5_1 C6_1 H6_1 120.4 . . ?
C5_1 C6_1 C7_1 119.2(13) . . ?
C7_1 C6_1 H6_1 120.4 . . ?
C6_1 C7_1 H7_1 120.6 . . ?
C8_1 C7_1 C6_1 118.7(13) . . ?
C8_1 C7_1 H7_1 120.6 . . ?
C7_1 C8_1 H8_1 119.6 . . ?
C7_1 C8_1 C8A_1 120.9(13) . . ?
C8A_1 C8_1 H8_1 119.6 . . ?
C1_1 C8A_1 C8_1 119.7(12) . . ?
C4A_1 C8A_1 C1_1 120.2(11) . . ?
C4A_1 C8A_1 C8_1 120.1(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 C415 1.616(19) . ?
Cl3 C415 1.710(19) . ?
Cl4 C415 1.740(18) . ?
C415 H415 0.9800 . ?
Cl5 C373 1.789(17) . ?
Cl6 C373 1.732(15) . ?
Cl7 C373 1.732(16) . ?
C373 H373 0.9800 . ?
F004 C039 1.351(11) . ?
F006 C039 1.378(10) . ?
F007 C043 1.335(12) . ?
F008 C043 1.338(10) . ?
O012 H012 0.8200 . ?
O012 C198 1.296(10) . ?
O018 C180 1.272(12) . ?
O022 C198 1.206(11) . ?
O024 C180 1.255(12) . ?
C039 C043 1.578(14) . ?
C039 C180 1.555(15) . ?
C043 C198 1.514(14) . ?
F009 C201 1.325(12) . ?
F010 C201 1.387(12) . ?
F013 C175 1.351(13) . ?
F014 C175 1.315(11) . ?
O029 C347 1.315(13) . ?
O041 C225 1.292(12) . ?
O117 C225 1.217(15) . ?
O162 C347 1.267(11) . ?
C175 C201 1.621(15) . ?
C175 C347 1.487(17) . ?
C201 C225 1.496(18) . ?
O017 C200 1.274(12) . ?
O066 N182 1.251(12) . ?
O069 C297 1.279(14) . ?
O078 C123 1.368(15) . ?
O078 C283 1.385(14) . ?
O085 C244 1.245(14) . ?
O094 C291 1.263(14) . ?
O107 C348 1.253(15) . ?
O178 C306 1.364(17) . ?
O178 C352 1.402(17) . ?
O216 C293 1.205(13) . ?
O236 N182 1.195(14) . ?
O259 C262 1.316(19) . ?
O260 C422 1.439(19) . ?
O260 C448 1.55(2) . ?
O276 C379 1.374(18) . ?
O276 C432 1.53(2) . ?
O305 C363 1.48(2) . ?
O305 C370 1.30(2) . ?
O312 C320 1.378(17) . ?
O312 C406 1.467(17) . ?
O358 C390 1.246(14) . ?
O389 C384 1.216(18) . ?
O391 C423 1.41(2) . ?
O391 C453 1.54(2) . ?
O398 C460 1.271(16) . ?
N035 C139 1.415(15) . ?
N035 C211 1.310(14) . ?
N036 C097 1.405(16) . ?
N036 C115 1.306(13) . ?
N037 H037 0.8600 . ?
N037 C118 1.489(15) . ?
N037 C200 1.307(14) . ?
N052 C235 1.400(17) . ?
N052 C286 1.377(17) . ?
N063 C146 1.320(14) . ?
N063 C164 1.413(16) . ?
N064 H064 0.8600 . ?
N064 C253 1.358(17) . ?
N064 C297 1.337(16) . ?
N072 H072 0.8600 . ?
N072 C286 1.393(18) . ?
N072 C293 1.388(17) . ?
N084 H084 0.8600 . ?
N084 C214 1.440(16) . ?
N084 C390 1.301(16) . ?
N086 C106 1.245(14) . ?
N086 C214 1.377(18) . ?
N091 H091 0.8600 . ?
N091 C106 1.431(16) . ?
N091 C348 1.339(15) . ?
N103 H103 0.8600 . ?
N103 C291 1.260(17) . ?
N103 C338 1.368(15) . ?
N111 C213 1.303(16) . ?
N111 C255 1.461(18) . ?
N129 H129 0.8600 . ?
N129 C284 1.459(19) . ?
N129 C365 1.333(14) . ?
N141 C316 1.415(16) . ?
N141 C338 1.312(14) . ?
N143 C255 1.449(19) . ?
N143 C377 1.288(17) . ?
N145 C263 1.340(16) . ?
N145 C386 1.354(16) . ?
N149 C263 1.378(16) . ?
N149 C392 1.314(17) . ?
N156 C343 1.347(17) . ?
N156 C385 1.337(16) . ?
N157 C282 1.292(17) . ?
N157 C393 1.278(18) . ?
N159 H159 0.8600 . ?
N159 C244 1.376(16) . ?
N159 C316 1.373(16) . ?
N163 H163 0.8600 . ?
N163 C262 1.354(18) . ?
N163 C270 1.468(18) . ?
N176 C235 1.327(16) . ?
N176 C394 1.303(17) . ?
N177 C270 1.294(16) . ?
N177 C343 1.342(15) . ?
N182 C230 1.527(19) . ?
N186 N243 1.287(14) . ?
N186 C204 1.333(16) . ?
N219 H219 0.8600 . ?
N219 C384 1.372(19) . ?
N219 C392 1.269(17) . ?
N243 C193 1.369(16) . ?
N303 H303 0.8600 . ?
N303 C213 1.371(17) . ?
N303 C460 1.20(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C19 1.49(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C17 1.65(2) . ?
C17 H17 0.9800 . ?
C17 C363 1.55(2) . ?
C17 C433 1.67(2) . ?
C19 H19 0.9800 . ?
C19 C34 1.564(19) . ?
C19 C432 1.51(2) . ?
C34 H34A 0.9684 . ?
C34 H34B 0.9683 . ?
C34 H34C 0.9684 . ?
C38 H38A 0.9601 . ?
C38 H38B 0.9601 . ?
C38 H38C 0.9601 . ?
C38 C456 1.34(2) . ?
C083 C097 1.378(17) . ?
C083 C123 1.379(16) . ?
C083 C190 1.397(16) . ?
C93 H93A 0.9602 . ?
C93 H93B 0.9602 . ?
C93 H93C 0.9602 . ?
C93 C434 1.58(3) . ?
C097 C253 1.504(18) . ?
C106 C165 1.457(15) . ?
C115 C127 1.410(15) . ?
C115 C200 1.466(16) . ?
C118 C135 1.376(15) . ?
C118 C139 1.400(16) . ?
C123 C127 1.389(16) . ?
C127 H127 0.9300 . ?
C135 H135 0.9300 . ?
C135 C298 1.413(16) . ?
C139 C248 1.417(16) . ?
C146 C293 1.467(18) . ?
C146 C355 1.309(17) . ?
C164 C193 1.436(18) . ?
C164 C242 1.396(18) . ?
C165 H165 0.9300 . ?
C165 C191 1.401(17) . ?
C171 H171 0.9300 . ?
C171 C192 1.393(16) . ?
C171 C193 1.335(16) . ?
C190 H190 0.9300 . ?
C190 C247 1.352(17) . ?
C191 H191 0.9300 . ?
C191 C258 1.351(17) . ?
C192 H192 0.9300 . ?
C192 C204 1.443(17) . ?
C204 C282 1.472(19) . ?
C211 C234 1.367(17) . ?
C211 C291 1.587(19) . ?
C213 C342 1.445(19) . ?
C214 C258 1.428(19) . ?
C228 C255 1.36(2) . ?
C228 C306 1.37(2) . ?
C228 C326 1.49(2) . ?
C230 C284 1.509(19) . ?
C230 C411 1.315(17) . ?
C234 H234 0.9300 . ?
C234 C379 1.476(19) . ?
C235 C354 1.42(2) . ?
C242 H242 0.9300 . ?
C242 C327 1.37(2) . ?
C244 C386 1.505(18) . ?
C247 H247 0.9300 . ?
C247 C249 1.389(18) . ?
C248 C275 1.450(15) . ?
C248 C379 1.369(17) . ?
C249 H249 0.9300 . ?
C249 C253 1.411(19) . ?
C258 H258 0.9300 . ?
C261 C263 1.454(19) . ?
C261 C370 1.34(2) . ?
C261 C425 1.43(2) . ?
C262 C377 1.44(2) . ?
C270 C404 1.41(2) . ?
C275 H275 0.9300 . ?
C275 C298 1.271(15) . ?
C282 C399 1.38(2) . ?
C283 H28A 0.9700 . ?
C283 H28B 0.9700 . ?
C283 C344 1.480(17) . ?
C284 C337 1.261(18) . ?
C286 C311 1.46(2) . ?
C297 C365 1.465(18) . ?
C298 H298 0.9300 . ?
C306 C323 1.44(2) . ?
C311 H311 0.9300 . ?
C311 C372 1.254(17) . ?
C316 C317 1.382(18) . ?
C317 H317 0.9300 . ?
C317 C368 1.285(17) . ?
C320 C337 1.42(2) . ?
C320 C353 1.300(19) . ?
C323 H323 0.9300 . ?
C323 C377 1.35(2) . ?
C326 H326 0.9300 . ?
C326 C342 1.359(19) . ?
C327 H327 0.9300 . ?
C327 C355 1.41(2) . ?
C333 H333 0.9300 . ?
C333 C338 1.330(16) . ?
C333 C368 1.453(19) . ?
C337 C431 1.49(2) . ?
C339 H339 0.9300 . ?
C339 C370 1.42(2) . ?
C339 C386 1.358(17) . ?
C342 H342 0.9300 . ?
C343 C380 1.330(18) . ?
C344 H344 0.9800 . ?
C344 C409 1.54(2) . ?
C344 C414 1.56(2) . ?
C348 C3_1 1.428(17) . ?
C352 H35A 0.9700 . ?
C352 H35B 0.9700 . ?
C352 C421 1.47(2) . ?
C353 H353 0.9300 . ?
C353 C365 1.309(18) . ?
C354 C372 1.38(2) . ?
C354 C422 1.43(3) . ?
C355 H355 0.9300 . ?
C363 H363 0.9300 . ?
C368 H368 0.9300 . ?
C372 H372 0.9300 . ?
C380 C408 1.47(2) . ?
C380 C423 1.46(2) . ?
C382 H382 0.9800 . ?
C382 C406 1.46(2) . ?
C382 C418 1.51(2) . ?
C382 C454 1.57(2) . ?
C383 H383 0.9300 . ?
C383 C394 1.42(2) . ?
C383 C422 1.43(2) . ?
C384 C394 1.58(2) . ?
C385 C390 1.443(19) . ?
C385 C439 1.44(2) . ?
C392 C410 1.57(2) . ?
C393 C413 1.37(2) . ?
C393 C460 1.61(3) . ?
C399 H399 0.9300 . ?
C399 C447 1.48(2) . ?
C403 H403 0.9300 . ?
C403 C411 1.358(18) . ?
C403 C431 1.34(2) . ?
C404 H404 0.9300 . ?
C404 C408 1.286(19) . ?
C406 H40A 0.9700 . ?
C406 H40B 0.9700 . ?
C408 H408 0.9300 . ?
C409 H40C 0.9600 . ?
C409 H40D 0.9600 . ?
C409 H40E 0.9600 . ?
C410 H410 0.9300 . ?
C410 C425 1.33(2) . ?
C411 H411 0.9300 . ?
C413 H413 0.9300 . ?
C413 C447 1.21(2) . ?
C414 H41A 0.9831 . ?
C414 H41B 0.9830 . ?
C414 H41C 0.9834 . ?
C418 H41D 0.9600 . ?
C418 H41E 0.9600 . ?
C418 H41F 0.9600 . ?
C421 H421 0.9800 . ?
C421 C457 1.43(2) . ?
C421 C468 1.54(2) . ?
C423 C439 1.35(2) . ?
C425 H425 0.9300 . ?
C431 H431 0.9300 . ?
C432 H43A 0.9700 . ?
C432 H43B 0.9700 . ?
C433 H43C 0.9600 . ?
C433 H43D 0.9600 . ?
C433 H43E 0.9600 . ?
C434 H434 0.9800 . ?
C434 C453 1.56(3) . ?
C434 C463 1.72(5) . ?
C439 H439 0.9300 . ?
C444 H44A 0.9600 . ?
C444 H44B 0.9600 . ?
C444 H44C 0.9600 . ?
C444 C456 1.48(3) . ?
C447 H447 0.9300 . ?
C448 H44D 0.9700 . ?
C448 H44E 0.9700 . ?
C448 C456 1.52(3) . ?
C453 H45A 0.9700 . ?
C453 H45B 0.9700 . ?
C454 H45C 0.9600 . ?
C454 H45D 0.9600 . ?
C454 H45E 0.9600 . ?
C456 H456 0.9800 . ?
C457 H45F 0.9600 . ?
C457 H45G 0.9600 . ?
C457 H45H 0.9600 . ?
C463 H46A 1.1826 . ?
C463 H46B 1.2195 . ?
C463 H46C 1.1795 . ?
C468 H46D 0.9600 . ?
C468 H46E 0.9600 . ?
C468 H46F 0.9600 . ?
O020 C093 1.307(11) . ?
O027 C167 1.329(11) . ?
O027 C173 1.434(12) . ?
O028 C223 1.191(12) . ?
O032 C161 1.267(12) . ?
O033 N096 1.241(11) . ?
O034 C222 1.232(13) . ?
O040 N5 1.258(12) . ?
O045 C205 1.189(13) . ?
O049 N096 1.234(12) . ?
O071 C108 1.365(14) . ?
O071 C250 1.444(12) . ?
O073 C252 1.379(16) . ?
O073 C299 1.524(16) . ?
O074 C155 1.355(13) . ?
O074 C420 1.493(14) . ?
O109 C212 1.204(13) . ?
O112 C308 1.328(18) . ?
O112 C396 1.431(19) . ?
O113 C207 1.162(14) . ?
O120 C301 1.267(14) . ?
O120 C319 1.520(13) . ?
O148 C328 1.304(16) . ?
O187 C288 1.382(17) . ?
O187 C407 1.44(2) . ?
O195 C189 1.229(12) . ?
O210 C332 1.419(14) . ?
O210 C417 1.526(14) . ?
O227 N5 1.174(13) . ?
O240 C22 1.482(15) . ?
O240 C376 1.37(2) . ?
O245 C277 1.216(17) . ?
O279 C397 1.224(19) . ?
O321 C335 1.294(16) . ?
O356 C388 1.37(3) . ?
O356 C54 1.561(14) . ?
N5 C197 1.429(17) . ?
N016 H016 0.8600 . ?
N016 C065 1.391(13) . ?
N016 C093 1.319(13) . ?
N019 C051 1.321(12) . ?
N019 C070 1.358(13) . ?
N026 H026 0.8600 . ?
N026 C087 1.426(13) . ?
N026 C205 1.369(14) . ?
N030 C087 1.303(13) . ?
N030 C110 1.423(13) . ?
N031 C090 1.298(12) . ?
N031 C142 1.315(12) . ?
N038 H038 0.8600 . ?
N038 C142 1.358(13) . ?
N038 C222 1.440(14) . ?
N046 H046 0.8600 . ?
N046 C134 1.307(15) . ?
N046 C265 1.445(16) . ?
N047 C124 1.303(13) . ?
N047 C138 1.346(13) . ?
N048 C054 1.301(13) . ?
N048 C179 1.324(15) . ?
N050 H050 0.8600 . ?
N050 C147 1.430(15) . ?
N050 C161 1.318(13) . ?
N053 N125 1.319(13) . ?
N053 C060 1.313(15) . ?
N055 H055 0.8600 . ?
N055 C090 1.412(12) . ?
N055 C223 1.377(13) . ?
N056 C095 1.323(13) . ?
N056 C251 1.364(16) . ?
N057 C116 1.411(15) . ?
N057 C194 1.380(13) . ?
N059 C131 1.310(15) . ?
N059 C181 1.385(15) . ?
N062 C237 1.352(15) . ?
N062 C309 1.297(16) . ?
N067 C119 1.324(13) . ?
N067 C313 1.343(14) . ?
N075 C110 1.384(13) . ?
N075 C208 1.352(13) . ?
N077 H077 0.8600 . ?
N077 C134 1.358(15) . ?
N077 C207 1.455(17) . ?
N081 H081 0.8600 . ?
N081 C189 1.359(14) . ?
N081 C256 1.389(14) . ?
N082 H082 0.8600 . ?
N082 C095 1.401(14) . ?
N082 C212 1.369(15) . ?
N088 C089 1.402(16) . ?
N088 C151 1.342(15) . ?
N096 C172 1.447(15) . ?
N098 H098 0.8600 . ?
N098 C241 1.362(15) . ?
N098 C277 1.432(18) . ?
N104 H104 0.8600 . ?
N104 C331 1.351(15) . ?
N104 C397 1.383(19) . ?
N121 C209 1.254(16) . ?
N121 C256 1.344(16) . ?
N125 C325 1.345(13) . ?
N133 H133 0.8600 . ?
N133 C251 1.357(14) . ?
N133 C335 1.320(16) . ?
N150 C313 1.378(15) . ?
N150 C331 1.319(14) . ?
N154 C265 1.310(16) . ?
N154 C346 1.321(16) . ?
N160 C209 1.433(16) . ?
N160 C229 1.344(15) . ?
N168 C202 1.458(18) . ?
N168 C267 1.381(17) . ?
N221 H221 0.8600 . ?
N221 C268 1.410(17) . ?
N221 C328 1.336(19) . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9601 . ?
C6 H6C 0.9601 . ?
C6 C465 1.48(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C445 1.58(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C39 1.521(17) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C39 1.518(16) . ?
C39 H39 0.9800 . ?
C39 C55 1.523(16) . ?
C43 H43F 0.9601 . ?
C43 H43G 0.9601 . ?
C43 H43H 0.9601 . ?
C43 C400 1.69(3) . ?
C051 C122 1.447(15) . ?
C051 C223 1.517(15) . ?
C054 C093 1.500(14) . ?
C054 C215 1.462(15) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C058 C070 1.449(14) . ?
C058 C079 1.438(14) . ?
C058 C167 1.414(14) . ?
C060 C100 1.385(16) . ?
C060 C237 1.564(18) . ?
C62 H62 0.9800 . ?
C62 C85 1.64(3) . ?
C62 C99 1.55(3) . ?
C62 C407 1.56(2) . ?
C065 C070 1.414(14) . ?
C065 C080 1.439(14) . ?
C076 C108 1.370(15) . ?
C076 C110 1.321(14) . ?
C076 C304 1.399(15) . ?
C079 H079 0.9300 . ?
C079 C170 1.358(14) . ?
C080 H080 0.9300 . ?
C080 C170 1.349(14) . ?
C85 H85A 0.9802 . ?
C85 H85B 0.9791 . ?
C85 H85C 0.9794 . ?
C087 C266 1.443(15) . ?
C089 C153 1.559(19) . ?
C089 C172 1.437(17) . ?
C090 C140 1.422(14) . ?
C095 C184 1.359(15) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H100 0.9300 . ?
C100 C199 1.356(14) . ?
C108 C128 1.387(16) . ?
C114 H114 0.9300 . ?
C114 C237 1.408(17) . ?
C114 C296 1.333(19) . ?
C116 C197 1.398(17) . ?
C116 C287 1.429(17) . ?
C119 C222 1.485(16) . ?
C119 C224 1.390(15) . ?
C122 H122 0.9300 . ?
C122 C167 1.387(14) . ?
C124 C232 1.354(15) . ?
C124 C325 1.545(17) . ?
C128 H128 0.9300 . ?
C128 C208 1.389(15) . ?
C131 C212 1.552(17) . ?
C131 C217 1.406(17) . ?
C134 C307 1.393(17) . ?
C136 C301 1.474(17) . ?
C136 C313 1.442(16) . ?
C136 C330 1.473(18) . ?
C138 C205 1.509(16) . ?
C138 C336 1.410(16) . ?
C140 H140 0.9300 . ?
C140 C206 1.370(14) . ?
C142 C174 1.450(14) . ?
C144 H144 0.9300 . ?
C144 C172 1.324(15) . ?
C144 C300 1.352(17) . ?
C147 C179 1.469(16) . ?
C147 C218 1.275(15) . ?
C151 C226 1.344(18) . ?
C151 C328 1.48(2) . ?
C153 C308 1.356(19) . ?
C153 C322 1.513(19) . ?
C155 C185 1.381(16) . ?
C155 C215 1.389(15) . ?
C161 C194 1.445(15) . ?
C166 H166 0.9800 . ?
C166 C173 1.479(15) . ?
C166 C273 1.622(17) . ?
C166 C349 1.543(18) . ?
C170 H170 0.9300 . ?
C173 H17A 0.9700 . ?
C173 H17B 0.9700 . ?
C174 H174 0.9300 . ?
C174 C206 1.341(14) . ?
C179 C185 1.476(17) . ?
C181 C203 1.410(17) . ?
C181 C241 1.439(17) . ?
C184 H184 0.9300 . ?
C184 C285 1.443(19) . ?
C185 C254 1.370(16) . ?
C188 H188 0.9300 . ?
C188 C232 1.407(16) . ?
C188 C336 1.353(15) . ?
C189 C208 1.509(16) . ?
C194 C315 1.373(16) . ?
C196 C265 1.438(17) . ?
C196 C364 1.48(2) . ?
C196 C388 1.31(3) . ?
C197 C295 1.403(18) . ?
C199 H199 0.9300 . ?
C199 C325 1.374(15) . ?
C202 C268 1.268(18) . ?
C202 C274 1.55(2) . ?
C203 C252 1.412(18) . ?
C203 C341 1.380(17) . ?
C206 H206 0.9300 . ?
C207 C309 1.53(2) . ?
C209 C292 1.455(18) . ?
C215 H215 0.9300 . ?
C217 H217 0.9300 . ?
C217 C252 1.433(19) . ?
C218 H218 0.9300 . ?
C218 C280 1.438(18) . ?
C224 H224 0.9300 . ?
C224 C301 1.406(17) . ?
C226 H226 0.9300 . ?
C226 C308 1.361(19) . ?
C229 C289 1.462(19) . ?
C229 C335 1.438(18) . ?
C232 H232 0.9300 . ?
C241 C334 1.457(17) . ?
C246 H246 0.9800 . ?
C246 C250 1.343(18) . ?
C246 C367 1.478(16) . ?
C246 C438 1.56(2) . ?
C250 H25A 0.9700 . ?
C250 H25B 0.9700 . ?
C251 C278 1.420(17) . ?
C254 H254 0.9300 . ?
C254 C280 1.296(17) . ?
C256 C271 1.373(16) . ?
C266 H266 0.9300 . ?
C266 C304 1.338(15) . ?
C267 C277 1.447(19) . ?
C267 C294 1.437(16) . ?
C268 C350 1.44(2) . ?
C271 H271 0.9300 . ?
C271 C281 1.382(18) . ?
C273 H27A 0.9600 . ?
C273 H27B 0.9600 . ?
C273 H27C 0.9600 . ?
C274 C288 1.39(2) . ?
C274 C357 1.29(2) . ?
C278 H278 0.9300 . ?
C278 C285 1.320(18) . ?
C280 H280 0.9300 . ?
C281 H281 0.9300 . ?
C281 C292 1.49(2) . ?
C285 H285 0.9300 . ?
C287 C332 1.398(16) . ?
C287 C419 1.463(18) . ?
C288 C294 1.40(2) . ?
C289 H289 0.9300 . ?
C289 C376 1.34(3) . ?
C292 C376 1.37(2) . ?
C294 H294 0.9300 . ?
C295 H295 0.9300 . ?
C295 C359 1.398(18) . ?
C296 H296 0.9300 . ?
C296 C405 1.37(2) . ?
C299 H29A 0.9700 . ?
C299 H29B 0.9700 . ?
C299 C400 1.49(2) . ?
C300 H300 0.9300 . ?
C300 C322 1.365(18) . ?
C304 H304 0.9300 . ?
C307 H307 0.9300 . ?
C307 C364 1.387(19) . ?
C309 C405 1.396(19) . ?
C310 H310 0.9300 . ?
C310 C330 1.328(19) . ?
C310 C331 1.400(18) . ?
C315 H315 0.9300 . ?
C315 C332 1.350(16) . ?
C319 H31A 0.9700 . ?
C319 H31B 0.9700 . ?
C319 C435 1.566(14) . ?
C322 H322 0.9300 . ?
C330 H330 0.9300 . ?
C334 H334 0.9300 . ?
C334 C362 1.340(16) . ?
C336 H336 0.9300 . ?
C341 H341 0.9300 . ?
C341 C362 1.457(18) . ?
C346 C360 1.435(19) . ?
C346 C397 1.52(2) . ?
C349 H34D 0.9600 . ?
C349 H34E 0.9600 . ?
C349 H34F 0.9600 . ?
C350 H350 0.9300 . ?
C350 C381 1.59(2) . ?
C357 H357 0.9300 . ?
C357 C381 1.32(2) . ?
C359 H359 0.9300 . ?
C359 C419 1.310(16) . ?
C360 H360 0.9300 . ?
C360 C388 1.37(3) . ?
C362 H362 0.9300 . ?
C364 H364 0.9300 . ?
C367 H36A 0.9600 . ?
C367 H36B 0.9600 . ?
C367 H36C 0.9600 . ?
C381 H381 0.9300 . ?
C396 H39A 0.9700 . ?
C396 H39B 0.9700 . ?
C396 C461 1.62(2) . ?
C400 H400 0.9800 . ?
C400 C442 1.48(3) . ?
C405 H405 0.9300 . ?
C407 H40F 0.9700 . ?
C407 H40G 0.9700 . ?
C417 H41G 0.9700 . ?
C417 H41H 0.9700 . ?
C417 C465 1.35(2) . ?
C419 H419 0.9300 . ?
C420 H420 0.9300 . ?
C420 C445 1.350(16) . ?
C429 H42A 0.9600 . ?
C429 H42B 0.9600 . ?
C429 H42C 0.9600 . ?
C429 C461 1.61(2) . ?
C435 H435 0.9800 . ?
C435 C455 1.603(15) . ?
C435 C466 1.619(16) . ?
C438 H43I 0.9600 . ?
C438 H43J 0.9600 . ?
C438 H43K 0.9600 . ?
C442 H44M 0.9600 . ?
C442 H44N 0.9600 . ?
C442 H44O 0.9600 . ?
C445 H445 0.9800 . ?
C445 C469 1.544(16) . ?
C455 H45I 0.9600 . ?
C455 H45J 0.9600 . ?
C455 H45K 0.9600 . ?
C461 H461 0.9800 . ?
C461 C10 1.60(2) . ?
C464 H46G 0.9600 . ?
C464 H46H 0.9600 . ?
C464 H46I 0.9600 . ?
C464 C465 1.46(2) . ?
C465 H465 0.9800 . ?
C466 H46J 0.9600 . ?
C466 H46K 0.9600 . ?
C466 H46L 0.9600 . ?
C469 H46M 0.9600 . ?
C469 H46N 0.9600 . ?
C469 H46O 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.562(12) . ?
O042 N130 1.256(12) . ?
O102 N130 1.203(13) . ?
O137 C269 1.386(15) . ?
O137 C374 1.46(2) . ?
O169 C345 1.201(18) . ?
O369 C44 1.49(4) . ?
O369 C366 1.432(18) . ?
O441 C1 1.25(3) . ?
N061 C044 1.320(15) . ?
N061 C158 1.283(15) . ?
N130 C092 1.541(17) . ?
N152 H152 0.8600 . ?
N152 C302 1.423(18) . ?
N152 C345 1.411(19) . ?
N233 C25 1.390(15) . ?
N233 C371 1.373(17) . ?
N257 H257 0.8600 . ?
N257 C1 1.38(3) . ?
N257 C5_1 1.49(2) . ?
C1 C371 1.45(3) . ?
C25 C302 1.39(3) . ?
C25 C427 1.394(17) . ?
C41 H41 0.9300 . ?
C41 C375 1.61(3) . ?
C41 C446 1.31(3) . ?
C44 H44F 0.9700 . ?
C44 H44G 0.9700 . ?
C44 C79 1.65(3) . ?
C044 C092 1.399(16) . ?
C044 C099 1.445(16) . ?
C77 H77 0.9300 . ?
C77 C366 1.357(19) . ?
C77 C371 1.409(18) . ?
C092 C272 1.440(16) . ?
C099 C183 1.454(19) . ?
C099 C269 1.485(19) . ?
C158 C238 1.486(18) . ?
C158 C345 1.56(2) . ?
C183 H183 0.9300 . ?
C183 C324 1.33(2) . ?
C238 H238 0.9300 . ?
C238 C269 1.323(18) . ?
C272 H272 0.9300 . ?
C272 C324 1.385(18) . ?
C302 C375 1.35(2) . ?
C324 H324 0.9300 . ?
C366 C427 1.369(19) . ?
C374 H37A 0.9700 . ?
C374 H37B 0.9700 . ?
C374 C430 1.56(2) . ?
C375 H375 0.9300 . ?
C427 C446 1.30(4) . ?
C430 H430 0.9800 . ?
C430 C440 1.49(2) . ?
C430 C8 1.43(2) . ?
C440 H44H 0.9600 . ?
C440 H44I 0.9600 . ?
C440 H44J 0.9600 . ?
C446 H446 0.9300 . ?
O443 C449 1.54(3) . ?
O443 C1_1 1.333(19) . ?
C449 H44K 0.9700 . ?
C449 H44L 0.9700 . ?
C449 C61 1.565(17) . ?
C53 H53 0.9800 . ?
C53 C11 1.525(13) . ?
C53 C14 1.582(14) . ?
C66 H66A 0.9777 . ?
C66 H66B 0.9779 . ?
C66 H66C 0.9776 . ?
C66 C79 1.570(18) . ?
C7 H7A 1.0041 . ?
C7 H7B 1.0044 . ?
C7 H7C 1.0038 . ?
C7 C79 1.603(17) . ?
C79 H79 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C61 H61 0.9800 . ?
C61 C2 1.538(17) . ?
C61 C4 1.538(18) . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9601 . ?
C10 H10C 0.9601 . ?
C11 H11A 0.9601 . ?
C11 H11B 0.9601 . ?
C11 H11C 0.9601 . ?
C14 H14A 0.9954 . ?
C14 H14B 0.9951 . ?
C14 H14C 0.9962 . ?
C2 H2A 1.0043 . ?
C2 H2B 1.0052 . ?
C2 H2C 1.0057 . ?
C4 H4A 1.0053 . ?
C4 H4B 1.0055 . ?
C4 H4C 1.0055 . ?
C1_1 C2_1 1.374(11) . ?
C1_1 C8A_1 1.397(11) . ?
C2_1 H2_1 0.9300 . ?
C2_1 C3_1 1.386(10) . ?
C3_1 N4_1 1.360(10) . ?
N4_1 C4A_1 1.391(9) . ?
C4A_1 C5_1 1.393(11) . ?
C4A_1 C8A_1 1.395(11) . ?
C5_1 C6_1 1.376(11) . ?
C6_1 H6_1 0.9300 . ?
C6_1 C7_1 1.414(11) . ?
C7_1 H7_1 0.9300 . ?
C7_1 C8_1 1.395(11) . ?
C8_1 H8_1 0.9300 . ?
C8_1 C8A_1 1.405(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F004 C039 C043 F007 -172.7(7) . . . . ?
F004 C039 C043 F008 -57.0(10) . . . . ?
F004 C039 C043 C198 62.0(10) . . . . ?
F004 C039 C180 O018 36.9(12) . . . . ?
F004 C039 C180 O024 -144.5(9) . . . . ?
F006 C039 C043 F007 73.5(9) . . . . ?
F006 C039 C043 F008 -170.8(8) . . . . ?
F006 C039 C043 C198 -51.8(12) . . . . ?
F006 C039 C180 O018 153.2(9) . . . . ?
F006 C039 C180 O024 -28.2(13) . . . . ?
F007 C043 C198 O012 -25.8(11) . . . . ?
F007 C043 C198 O022 156.7(9) . . . . ?
F008 C043 C198 O012 -148.2(8) . . . . ?
F008 C043 C198 O022 34.3(13) . . . . ?
C039 C043 C198 O012 95.2(10) . . . . ?
C039 C043 C198 O022 -82.3(12) . . . . ?
C043 C039 C180 O018 -87.5(12) . . . . ?
C043 C039 C180 O024 91.1(11) . . . . ?
C180 C039 C043 F007 -46.5(11) . . . . ?
C180 C039 C043 F008 69.1(12) . . . . ?
C180 C039 C043 C198 -171.9(10) . . . . ?
F009 C201 C225 O041 24.3(13) . . . . ?
F009 C201 C225 O117 -157.9(12) . . . . ?
F010 C201 C225 O041 148.1(9) . . . . ?
F010 C201 C225 O117 -34.1(16) . . . . ?
F013 C175 C201 F009 172.0(8) . . . . ?
F013 C175 C201 F010 56.1(11) . . . . ?
F013 C175 C201 C225 -60.8(12) . . . . ?
F013 C175 C347 O029 -34.5(13) . . . . ?
F013 C175 C347 O162 149.1(10) . . . . ?
F014 C175 C201 F009 -76.0(12) . . . . ?
F014 C175 C201 F010 168.1(10) . . . . ?
F014 C175 C201 C225 51.3(15) . . . . ?
F014 C175 C347 O029 -154.1(10) . . . . ?
F014 C175 C347 O162 29.5(14) . . . . ?
C175 C201 C225 O041 -96.6(12) . . . . ?
C175 C201 C225 O117 81.2(15) . . . . ?
C201 C175 C347 O029 86.7(13) . . . . ?
C201 C175 C347 O162 -89.7(13) . . . . ?
C347 C175 C201 F009 46.2(13) . . . . ?
C347 C175 C201 F010 -69.7(14) . . . . ?
C347 C175 C201 C225 173.5(12) . . . . ?
O066 N182 C230 C284 153.0(11) . . . . ?
O066 N182 C230 C411 -25.2(17) . . . . ?
O069 C297 C365 N129 173.2(10) . . . . ?
O069 C297 C365 C353 -5.4(19) . . . . ?
O078 C123 C127 C115 179.3(10) . . . . ?
O078 C283 C344 C409 179.3(13) . . . . ?
O078 C283 C344 C414 -59.1(17) . . . . ?
O085 C244 C386 N145 175.4(9) . . . . ?
O085 C244 C386 C339 -3.1(16) . . . . ?
O107 C348 C3_1 C2_1 -12.7(17) . . . . ?
O107 C348 C3_1 N4_1 169.3(10) . . . . ?
O178 C306 C323 C377 175.5(11) . . . . ?
O178 C352 C421 C457 69(2) . . . . ?
O178 C352 C421 C468 -164.3(13) . . . . ?
O236 N182 C230 C284 -30.9(17) . . . . ?
O236 N182 C230 C411 150.9(14) . . . . ?
O259 C262 C377 N143 172.6(10) . . . . ?
O259 C262 C377 C323 -5(2) . . . . ?
O260 C448 C456 C38 -174(2) . . . . ?
O260 C448 C456 C444 65(3) . . . . ?
O312 C320 C337 C284 173.5(15) . . . . ?
O312 C320 C337 C431 1(2) . . . . ?
O312 C320 C353 C365 177.2(14) . . . . ?
O389 C384 C394 N176 179.0(15) . . . . ?
O389 C384 C394 C383 4(2) . . . . ?
O391 C423 C439 C385 174.3(15) . . . . ?
N035 C139 C248 C275 -176.2(10) . . . . ?
N035 C139 C248 C379 4.9(16) . . . . ?
N035 C211 C234 C379 -1(2) . . . . ?
N035 C211 C291 O094 169.6(10) . . . . ?
N035 C211 C291 N103 -12.1(16) . . . . ?
N036 C097 C253 N064 -6.5(14) . . . . ?
N036 C097 C253 C249 176.2(9) . . . . ?
N036 C115 C127 C123 5.3(16) . . . . ?
N036 C115 C200 O017 176.3(9) . . . . ?
N036 C115 C200 N037 -4.4(15) . . . . ?
N037 C118 C135 C298 -176.8(10) . . . . ?
N037 C118 C139 N035 -8.0(13) . . . . ?
N037 C118 C139 C248 177.0(9) . . . . ?
N052 C235 C354 C372 -1(2) . . . . ?
N052 C235 C354 C422 -179.4(12) . . . . ?
N052 C286 C311 C372 3(2) . . . . ?
N063 C146 C293 O216 176.3(10) . . . . ?
N063 C146 C293 N072 -5.1(15) . . . . ?
N063 C146 C355 C327 -7(2) . . . . ?
N063 C164 C193 N243 177.2(11) . . . . ?
N063 C164 C193 C171 -3.8(18) . . . . ?
N063 C164 C242 C327 2(2) . . . . ?
N064 C297 C365 N129 -13.2(16) . . . . ?
N064 C297 C365 C353 168.2(12) . . . . ?
N072 C286 C311 C372 -178.7(14) . . . . ?
N084 C214 C258 C191 179.5(10) . . . . ?
N086 C106 C165 C191 -3.5(16) . . . . ?
N086 C214 C258 C191 -1.1(17) . . . . ?
N091 C106 C165 C191 -178.4(9) . . . . ?
N091 C348 C3_1 C2_1 167.4(10) . . . . ?
N091 C348 C3_1 N4_1 -10.6(17) . . . . ?
N111 C213 C342 C326 5(2) . . . . ?
N129 C284 C337 C320 12(2) . . . . ?
N129 C284 C337 C431 -175.5(13) . . . . ?
N141 C316 C317 C368 3.2(18) . . . . ?
N149 C392 C410 C425 -4.0(19) . . . . ?
N156 C343 C380 C408 -178.1(12) . . . . ?
N156 C343 C380 C423 -2(2) . . . . ?
N156 C385 C390 O358 176.3(13) . . . . ?
N156 C385 C390 N084 -7(2) . . . . ?
N156 C385 C439 C423 -4(2) . . . . ?
N157 C282 C399 C447 -1(2) . . . . ?
N157 C393 C413 C447 -7(3) . . . . ?
N157 C393 C460 O398 163.6(14) . . . . ?
N157 C393 C460 N303 -20(3) . . . . ?
N159 C244 C386 N145 -5.0(14) . . . . ?
N159 C244 C386 C339 176.5(9) . . . . ?
N159 C316 C317 C368 -178.1(13) . . . . ?
N163 C262 C377 N143 -6.2(18) . . . . ?
N163 C262 C377 C323 176.4(11) . . . . ?
N163 C270 C404 C408 179.5(13) . . . . ?
N176 C235 C354 C372 -179.8(14) . . . . ?
N176 C235 C354 C422 2(2) . . . . ?
N177 C270 C404 C408 4(2) . . . . ?
N177 C343 C380 C408 4.7(19) . . . . ?
N177 C343 C380 C423 -178.9(13) . . . . ?
N182 C230 C284 N129 -7.5(17) . . . . ?
N182 C230 C284 C337 172.0(14) . . . . ?
N182 C230 C411 C403 -175.9(12) . . . . ?
N186 N243 C193 C164 178.1(11) . . . . ?
N186 N243 C193 C171 -1.0(18) . . . . ?
N186 C204 C282 N157 -179.0(12) . . . . ?
N186 C204 C282 C399 3.9(19) . . . . ?
N219 C384 C394 N176 -8.7(17) . . . . ?
N219 C384 C394 C383 176.1(12) . . . . ?
N219 C392 C410 C425 179.6(14) . . . . ?
N243 N186 C204 C192 -1.2(19) . . . . ?
N243 N186 C204 C282 178.7(12) . . . . ?
N303 C213 C342 C326 177.8(12) . . . . ?
C3 C19 C432 O276 -179(2) . . . . ?
C15 C17 C363 O305 -62.0(18) . . . . ?
C34 C19 C432 O276 -55(3) . . . . ?
C083 C097 C253 N064 169.2(11) . . . . ?
C083 C097 C253 C249 -8.1(16) . . . . ?
C083 C123 C127 C115 1.3(16) . . . . ?
C083 C190 C247 C249 -3(2) . . . . ?
C93 C434 C453 O391 -178(2) . . . . ?
C097 N036 C115 C127 -6.9(14) . . . . ?
C097 N036 C115 C200 172.9(9) . . . . ?
C097 C083 C123 O078 176.7(10) . . . . ?
C097 C083 C123 C127 -5.2(16) . . . . ?
C097 C083 C190 C247 1.5(17) . . . . ?
C106 N086 C214 N084 179.2(9) . . . . ?
C106 N086 C214 C258 -0.2(17) . . . . ?
C106 N091 C348 O107 -7(2) . . . . ?
C106 N091 C348 C3_1 173.3(10) . . . . ?
C106 C165 C191 C258 1.8(17) . . . . ?
C115 N036 C097 C083 2.6(15) . . . . ?
C115 N036 C097 C253 178.2(9) . . . . ?
C118 N037 C200 O017 -9.9(18) . . . . ?
C118 N037 C200 C115 170.9(9) . . . . ?
C118 C135 C298 C275 1.8(19) . . . . ?
C118 C139 C248 C275 -1.4(15) . . . . ?
C118 C139 C248 C379 179.7(10) . . . . ?
C123 O078 C283 C344 173.0(11) . . . . ?
C123 C083 C097 N036 3.5(17) . . . . ?
C123 C083 C097 C253 -171.6(10) . . . . ?
C123 C083 C190 C247 177.0(12) . . . . ?
C127 C115 C200 O017 -3.9(16) . . . . ?
C127 C115 C200 N037 175.4(10) . . . . ?
C135 C118 C139 N035 176.7(9) . . . . ?
C135 C118 C139 C248 1.7(15) . . . . ?
C139 N035 C211 C234 1.0(18) . . . . ?
C139 N035 C211 C291 179.0(8) . . . . ?
C139 C118 C135 C298 -1.9(16) . . . . ?
C139 C248 C275 C298 1.4(18) . . . . ?
C139 C248 C379 O276 175.7(14) . . . . ?
C139 C248 C379 C234 -5.1(18) . . . . ?
C146 N063 C164 C193 179.4(10) . . . . ?
C146 N063 C164 C242 -3.3(17) . . . . ?
C164 N063 C146 C293 -178.6(10) . . . . ?
C164 N063 C146 C355 6.2(18) . . . . ?
C164 C242 C327 C355 -2(2) . . . . ?
C165 C191 C258 C214 0.1(17) . . . . ?
C171 C192 C204 N186 1.0(16) . . . . ?
C171 C192 C204 C282 -178.9(10) . . . . ?
C190 C083 C097 N036 179.5(9) . . . . ?
C190 C083 C097 C253 4.4(17) . . . . ?
C190 C083 C123 O078 1.0(17) . . . . ?
C190 C083 C123 C127 179.2(11) . . . . ?
C190 C247 C249 C253 -2(2) . . . . ?
C192 C171 C193 N243 0.8(16) . . . . ?
C192 C171 C193 C164 -178.1(10) . . . . ?
C192 C204 C282 N157 0.8(18) . . . . ?
C192 C204 C282 C399 -176.2(13) . . . . ?
C193 C164 C242 C327 179.0(12) . . . . ?
C193 C171 C192 C204 -0.8(15) . . . . ?
C200 N037 C118 C135 -9.6(17) . . . . ?
C200 N037 C118 C139 175.0(11) . . . . ?
C200 C115 C127 C123 -174.5(10) . . . . ?
C204 N186 N243 C193 1(2) . . . . ?
C204 C282 C399 C447 176.4(13) . . . . ?
C211 N035 C139 C118 -177.4(10) . . . . ?
C211 N035 C139 C248 -2.9(14) . . . . ?
C211 C234 C379 O276 -177.5(15) . . . . ?
C211 C234 C379 C248 3.3(18) . . . . ?
C213 N111 C255 N143 -175.9(12) . . . . ?
C213 N111 C255 C228 -5.0(19) . . . . ?
C213 N303 C460 O398 -1(3) . . . . ?
C213 N303 C460 C393 -176.9(14) . . . . ?
C214 N084 C390 O358 2(2) . . . . ?
C214 N084 C390 C385 -174.8(11) . . . . ?
C214 N086 C106 N091 177.9(9) . . . . ?
C214 N086 C106 C165 2.7(16) . . . . ?
C228 C306 C323 C377 -4.7(19) . . . . ?
C228 C326 C342 C213 -1.4(19) . . . . ?
C230 C284 C337 C320 -168.0(13) . . . . ?
C230 C284 C337 C431 5(2) . . . . ?
C234 C211 C291 O094 -12.1(16) . . . . ?
C234 C211 C291 N103 166.2(12) . . . . ?
C235 N052 C286 N072 175.1(10) . . . . ?
C235 N052 C286 C311 -6.6(17) . . . . ?
C235 N176 C394 C383 -4(2) . . . . ?
C235 N176 C394 C384 -178.7(10) . . . . ?
C235 C354 C372 C311 -2(2) . . . . ?
C235 C354 C422 O260 177.8(11) . . . . ?
C235 C354 C422 C383 -2(2) . . . . ?
C242 C164 C193 N243 -0.2(17) . . . . ?
C242 C164 C193 C171 178.8(12) . . . . ?
C242 C327 C355 C146 4(2) . . . . ?
C244 N159 C316 N141 -178.4(9) . . . . ?
C244 N159 C316 C317 3(2) . . . . ?
C247 C249 C253 N064 -170.4(13) . . . . ?
C247 C249 C253 C097 6.6(17) . . . . ?
C248 C275 C298 C135 -2(2) . . . . ?
C253 N064 C297 O069 -12(2) . . . . ?
C253 N064 C297 C365 174.3(12) . . . . ?
C255 N111 C213 N303 -175.4(10) . . . . ?
C255 N111 C213 C342 -1.7(19) . . . . ?
C255 N143 C377 C262 178.2(11) . . . . ?
C255 N143 C377 C323 -5(2) . . . . ?
C255 C228 C306 O178 -172.1(11) . . . . ?
C255 C228 C306 C323 8(2) . . . . ?
C255 C228 C326 C342 -4.7(18) . . . . ?
C262 N163 C270 N177 -175.5(11) . . . . ?
C262 N163 C270 C404 9(2) . . . . ?
C263 N145 C386 C244 -176.8(10) . . . . ?
C263 N145 C386 C339 1.7(16) . . . . ?
C263 N149 C392 N219 -178.4(11) . . . . ?
C263 N149 C392 C410 5.1(18) . . . . ?
C263 C261 C370 O305 170.3(14) . . . . ?
C263 C261 C370 C339 1(2) . . . . ?
C263 C261 C425 C410 -2(2) . . . . ?
C270 N163 C262 O259 5(2) . . . . ?
C270 N163 C262 C377 -176.5(12) . . . . ?
C270 N177 C343 N156 179.6(10) . . . . ?
C270 N177 C343 C380 -3.0(18) . . . . ?
C270 C404 C408 C380 -2(2) . . . . ?
C275 C248 C379 O276 -3(2) . . . . ?
C275 C248 C379 C234 176.0(12) . . . . ?
C282 N157 C393 C413 8(3) . . . . ?
C282 N157 C393 C460 -176.6(12) . . . . ?
C282 C399 C447 C413 1(3) . . . . ?
C283 O078 C123 C083 -158.6(11) . . . . ?
C283 O078 C123 C127 23.3(17) . . . . ?
C284 N129 C365 C297 177.7(11) . . . . ?
C284 N129 C365 C353 -3.8(19) . . . . ?
C284 C230 C411 C403 6(2) . . . . ?
C284 C337 C431 C403 3(2) . . . . ?
C286 N052 C235 N176 -175.8(11) . . . . ?
C286 N052 C235 C354 5.5(16) . . . . ?
C286 N072 C293 O216 -5.3(17) . . . . ?
C286 N072 C293 C146 176.1(11) . . . . ?
C286 C311 C372 C354 1(2) . . . . ?
C291 N103 C338 N141 -179.8(12) . . . . ?
C291 N103 C338 C333 0(2) . . . . ?
C291 C211 C234 C379 -179.0(10) . . . . ?
C293 N072 C286 N052 -177.0(9) . . . . ?
C293 N072 C286 C311 5(2) . . . . ?
C293 C146 C355 C327 178.0(12) . . . . ?
C297 N064 C253 C097 -178.6(11) . . . . ?
C297 N064 C253 C249 -2(2) . . . . ?
C306 O178 C352 C421 -177.4(12) . . . . ?
C306 C228 C255 N111 -179.9(12) . . . . ?
C306 C228 C255 N143 -9.8(19) . . . . ?
C306 C228 C326 C342 -176.3(11) . . . . ?
C306 C323 C377 N143 4(2) . . . . ?
C306 C323 C377 C262 -179.8(13) . . . . ?
C316 N141 C338 N103 177.1(9) . . . . ?
C316 N141 C338 C333 -2.5(18) . . . . ?
C316 N159 C244 O085 1.4(18) . . . . ?
C316 N159 C244 C386 -178.1(11) . . . . ?
C316 C317 C368 C333 -1(2) . . . . ?
C320 O312 C406 C382 176.6(17) . . . . ?
C320 C337 C431 C403 175.7(15) . . . . ?
C320 C353 C365 N129 6(2) . . . . ?
C320 C353 C365 C297 -176.1(15) . . . . ?
C326 C228 C255 N111 8.0(19) . . . . ?
C326 C228 C255 N143 178.1(12) . . . . ?
C326 C228 C306 O178 -0.7(19) . . . . ?
C326 C228 C306 C323 179.5(12) . . . . ?
C337 C320 C353 C365 1(3) . . . . ?
C338 N103 C291 O094 -5(2) . . . . ?
C338 N103 C291 C211 177.2(10) . . . . ?
C338 N141 C316 N159 179.7(11) . . . . ?
C338 N141 C316 C317 -1.4(16) . . . . ?
C338 C333 C368 C317 -2.4(19) . . . . ?
C343 N156 C385 C390 177.5(12) . . . . ?
C343 N156 C385 C439 2(2) . . . . ?
C343 N177 C270 N163 -177.5(10) . . . . ?
C343 N177 C270 C404 -1.7(19) . . . . ?
C343 C380 C408 C404 -2(2) . . . . ?
C343 C380 C423 O391 -172.3(14) . . . . ?
C343 C380 C423 C439 -1(2) . . . . ?
C348 N091 C106 N086 -171.3(11) . . . . ?
C348 N091 C106 C165 4.5(17) . . . . ?
C348 C3_1 N4_1 C4A_1 176.7(11) . . . . ?
C352 O178 C306 C228 179.1(12) . . . . ?
C352 O178 C306 C323 -1.1(19) . . . . ?
C353 C320 C337 C284 -10(3) . . . . ?
C353 C320 C337 C431 178.0(16) . . . . ?
C355 C146 C293 O216 -7.9(17) . . . . ?
C355 C146 C293 N072 170.7(11) . . . . ?
C363 O305 C370 C261 -167.6(15) . . . . ?
C363 O305 C370 C339 0(3) . . . . ?
C365 N129 C284 C230 174.8(10) . . . . ?
C365 N129 C284 C337 -4.8(19) . . . . ?
C368 C333 C338 N103 -175.2(12) . . . . ?
C368 C333 C338 N141 4.3(18) . . . . ?
C370 O305 C363 C17 -177.5(15) . . . . ?
C370 C261 C263 N145 3(2) . . . . ?
C370 C261 C263 N149 -178.3(14) . . . . ?
C370 C261 C425 C410 179.1(16) . . . . ?
C370 C339 C386 N145 2.3(19) . . . . ?
C370 C339 C386 C244 -179.3(13) . . . . ?
C372 C354 C422 O260 0(2) . . . . ?
C372 C354 C422 C383 -179.7(14) . . . . ?
C377 N143 C255 N111 178.8(10) . . . . ?
C377 N143 C255 C228 7.8(18) . . . . ?
C379 O276 C432 C19 175(2) . . . . ?
C379 C248 C275 C298 -179.8(13) . . . . ?
C380 C423 C439 C385 3(3) . . . . ?
C384 N219 C392 N149 -179.4(13) . . . . ?
C384 N219 C392 C410 -3(2) . . . . ?
C385 N156 C343 N177 178.3(11) . . . . ?
C385 N156 C343 C380 1.0(18) . . . . ?
C386 N145 C263 N149 177.1(9) . . . . ?
C386 N145 C263 C261 -4.3(18) . . . . ?
C386 C339 C370 O305 -171.9(15) . . . . ?
C386 C339 C370 C261 -3(2) . . . . ?
C390 N084 C214 N086 170.9(13) . . . . ?
C390 N084 C214 C258 -9.7(19) . . . . ?
C390 C385 C439 C423 -179.5(15) . . . . ?
C392 N149 C263 N145 174.0(12) . . . . ?
C392 N149 C263 C261 -4.6(18) . . . . ?
C392 N219 C384 O389 -3(3) . . . . ?
C392 N219 C384 C394 -175.2(13) . . . . ?
C392 C410 C425 C261 2(2) . . . . ?
C393 N157 C282 C204 179.6(13) . . . . ?
C393 N157 C282 C399 -3(2) . . . . ?
C393 C413 C447 C399 2(3) . . . . ?
C394 N176 C235 N052 -178.0(11) . . . . ?
C394 N176 C235 C354 0(2) . . . . ?
C394 C383 C422 O260 179.6(12) . . . . ?
C394 C383 C422 C354 -1(2) . . . . ?
C406 O312 C320 C337 178.1(16) . . . . ?
C406 O312 C320 C353 2(3) . . . . ?
C408 C380 C423 O391 4(2) . . . . ?
C408 C380 C423 C439 175.2(16) . . . . ?
C411 C230 C284 N129 170.7(12) . . . . ?
C411 C230 C284 C337 -10(2) . . . . ?
C411 C403 C431 C337 -7(2) . . . . ?
C413 C393 C460 O398 -20(2) . . . . ?
C413 C393 C460 N303 156.3(18) . . . . ?
C418 C382 C406 O312 174.9(17) . . . . ?
C422 O260 C448 C456 178.6(17) . . . . ?
C422 C354 C372 C311 176.2(15) . . . . ?
C422 C383 C394 N176 4(2) . . . . ?
C422 C383 C394 C384 178.7(12) . . . . ?
C423 O391 C453 C434 -179.4(19) . . . . ?
C423 C380 C408 C404 -178.1(16) . . . . ?
C425 C261 C263 N145 -176.2(13) . . . . ?
C425 C261 C263 N149 2.3(18) . . . . ?
C425 C261 C370 O305 -10(3) . . . . ?
C425 C261 C370 C339 -179.9(14) . . . . ?
C431 C403 C411 C230 2(2) . . . . ?
C432 O276 C379 C234 -6(3) . . . . ?
C432 O276 C379 C248 173.3(18) . . . . ?
C433 C17 C363 O305 173.4(13) . . . . ?
C439 C385 C390 O358 -8(2) . . . . ?
C439 C385 C390 N084 168.3(14) . . . . ?
C448 O260 C422 C354 -177.7(16) . . . . ?
C448 O260 C422 C383 2(2) . . . . ?
C453 O391 C423 C380 171.7(19) . . . . ?
C453 O391 C423 C439 0(3) . . . . ?
C454 C382 C406 O312 -61(2) . . . . ?
C460 N303 C213 N111 -178.2(16) . . . . ?
C460 N303 C213 C342 8(2) . . . . ?
C460 C393 C413 C447 177.7(18) . . . . ?
C463 C434 C453 O391 -65(3) . . . . ?
O032 C161 C194 N057 -171.2(9) . . . . ?
O032 C161 C194 C315 12.5(16) . . . . ?
O033 N096 C172 C089 -12.1(15) . . . . ?
O033 N096 C172 C144 174.5(10) . . . . ?
O040 N5 C197 C116 -157.9(10) . . . . ?
O040 N5 C197 C295 24.9(16) . . . . ?
O049 N096 C172 C089 174.7(10) . . . . ?
O049 N096 C172 C144 1.3(15) . . . . ?
O071 C108 C128 C208 -178.7(9) . . . . ?
O073 C299 C400 C43 70.7(18) . . . . ?
O073 C299 C400 C442 -172.2(15) . . . . ?
O074 C155 C185 C179 -177.7(9) . . . . ?
O074 C155 C185 C254 -0.5(18) . . . . ?
O074 C155 C215 C054 -178.1(9) . . . . ?
O074 C420 C445 C20 52(3) . . . . ?
O074 C420 C445 C469 -170.9(15) . . . . ?
O112 C396 C461 C429 75.9(17) . . . . ?
O112 C396 C461 C10 -155.8(13) . . . . ?
O113 C207 C309 N062 -166.5(10) . . . . ?
O113 C207 C309 C405 12.5(17) . . . . ?
O120 C319 C435 C455 -174.2(13) . . . . ?
O120 C319 C435 C466 62.3(17) . . . . ?
O187 C288 C294 C267 177.4(9) . . . . ?
O195 C189 C208 N075 -171.0(10) . . . . ?
O195 C189 C208 C128 12.2(16) . . . . ?
O210 C417 C465 C6 62.9(19) . . . . ?
O210 C417 C465 C464 -160.8(15) . . . . ?
O227 N5 C197 C116 23.6(18) . . . . ?
O227 N5 C197 C295 -153.5(14) . . . . ?
O240 C22 C39 C24 -179.2(17) . . . . ?
O240 C22 C39 C55 63.1(19) . . . . ?
O356 C54 C53 C11 137(2) . . . . ?
O356 C54 C53 C14 -93(2) . . . . ?
N5 C197 C295 C359 175.2(11) . . . . ?
N016 C065 C070 N019 8.7(14) . . . . ?
N016 C065 C070 C058 -175.4(9) . . . . ?
N016 C065 C080 C170 171.3(10) . . . . ?
N019 C051 C122 C167 -1.6(15) . . . . ?
N019 C051 C223 O028 -166.6(10) . . . . ?
N019 C051 C223 N055 14.9(13) . . . . ?
N026 C087 C266 C304 -175.7(10) . . . . ?
N030 C087 C266 C304 -0.6(17) . . . . ?
N031 C090 C140 C206 -4.4(15) . . . . ?
N031 C142 C174 C206 3.8(16) . . . . ?
N038 C142 C174 C206 -177.9(10) . . . . ?
N046 C134 C307 C364 1.0(18) . . . . ?
N047 C124 C232 C188 4.6(17) . . . . ?
N047 C124 C325 N125 169.9(9) . . . . ?
N047 C124 C325 C199 -16.9(14) . . . . ?
N047 C138 C205 O045 -156.2(11) . . . . ?
N047 C138 C205 N026 25.7(15) . . . . ?
N047 C138 C336 C188 0.1(17) . . . . ?
N048 C054 C093 O020 -179.2(9) . . . . ?
N048 C054 C093 N016 0.0(13) . . . . ?
N048 C054 C215 C155 0.5(15) . . . . ?
N048 C179 C185 C155 -9.8(15) . . . . ?
N048 C179 C185 C254 172.7(10) . . . . ?
N050 C147 C179 N048 14.3(13) . . . . ?
N050 C147 C179 C185 -171.2(8) . . . . ?
N050 C147 C218 C280 171.9(10) . . . . ?
N050 C161 C194 N057 7.4(14) . . . . ?
N050 C161 C194 C315 -168.9(10) . . . . ?
N053 N125 C325 C124 179.2(9) . . . . ?
N053 N125 C325 C199 6.0(16) . . . . ?
N053 C060 C100 C199 -7.1(16) . . . . ?
N053 C060 C237 N062 175.0(10) . . . . ?
N053 C060 C237 C114 -4.3(14) . . . . ?
N055 C090 C140 C206 176.3(9) . . . . ?
N056 C095 C184 C285 -1.1(16) . . . . ?
N056 C251 C278 C285 -0.1(17) . . . . ?
N057 C116 C197 N5 13.1(16) . . . . ?
N057 C116 C197 C295 -169.6(11) . . . . ?
N057 C116 C287 C332 -10.0(17) . . . . ?
N057 C116 C287 C419 170.0(11) . . . . ?
N057 C194 C315 C332 -0.6(17) . . . . ?
N059 C131 C212 O109 -173.7(9) . . . . ?
N059 C131 C212 N082 8.2(14) . . . . ?
N059 C131 C217 C252 -2.9(17) . . . . ?
N059 C181 C203 C252 4.6(17) . . . . ?
N059 C181 C203 C341 -178.2(11) . . . . ?
N059 C181 C241 N098 2.9(15) . . . . ?
N059 C181 C241 C334 178.4(10) . . . . ?
N062 C309 C405 C296 -2(2) . . . . ?
N067 C119 C222 O034 -174.8(10) . . . . ?
N067 C119 C222 N038 2.1(14) . . . . ?
N067 C119 C224 C301 -3.9(17) . . . . ?
N077 C134 C307 C364 176.4(12) . . . . ?
N077 C207 C309 N062 11.3(15) . . . . ?
N077 C207 C309 C405 -169.6(10) . . . . ?
N081 C189 C208 N075 5.3(13) . . . . ?
N081 C189 C208 C128 -171.4(9) . . . . ?
N081 C256 C271 C281 -173.0(11) . . . . ?
N082 C095 C184 C285 175.4(10) . . . . ?
N088 C089 C153 C308 -2.6(16) . . . . ?
N088 C089 C153 C322 177.2(10) . . . . ?
N088 C089 C172 N096 9.3(17) . . . . ?
N088 C089 C172 C144 -177.6(10) . . . . ?
N088 C151 C226 C308 -4(2) . . . . ?
N088 C151 C328 O148 -169.3(12) . . . . ?
N088 C151 C328 N221 11.6(16) . . . . ?
N098 C241 C334 C362 175.1(10) . . . . ?
N121 C209 C292 C281 -5.3(19) . . . . ?
N121 C209 C292 C376 180.0(19) . . . . ?
N121 C256 C271 C281 -1.9(19) . . . . ?
N125 N053 C060 C100 7.2(17) . . . . ?
N125 N053 C060 C237 -179.5(9) . . . . ?
N133 C251 C278 C285 -179.8(10) . . . . ?
N154 C346 C360 C388 4(3) . . . . ?
N154 C346 C397 O279 -177.2(13) . . . . ?
N154 C346 C397 N104 -5.2(16) . . . . ?
N160 C209 C292 C281 178.3(10) . . . . ?
N160 C209 C292 C376 4(2) . . . . ?
N160 C229 C289 C376 9(2) . . . . ?
N160 C229 C335 O321 -168.1(12) . . . . ?
N160 C229 C335 N133 9.1(18) . . . . ?
N168 C202 C268 N221 3.0(18) . . . . ?
N168 C202 C268 C350 -178.3(10) . . . . ?
N168 C202 C274 C288 -3.5(16) . . . . ?
N168 C202 C274 C357 -178.2(11) . . . . ?
N168 C267 C277 O245 -164.9(12) . . . . ?
N168 C267 C277 N098 10.4(15) . . . . ?
N168 C267 C294 C288 -1.7(16) . . . . ?
N221 C268 C350 C381 174.3(10) . . . . ?
C22 O240 C376 C289 -2(4) . . . . ?
C22 O240 C376 C292 -171(2) . . . . ?
C051 N019 C070 C058 1.5(14) . . . . ?
C051 N019 C070 C065 177.2(9) . . . . ?
C051 C122 C167 O027 178.7(9) . . . . ?
C051 C122 C167 C058 1.3(15) . . . . ?
C054 N048 C179 C147 -179.1(9) . . . . ?
C054 N048 C179 C185 6.9(15) . . . . ?
C058 C079 C170 C080 -7.8(16) . . . . ?
C060 N053 N125 C325 -6.2(16) . . . . ?
C060 C100 C199 C325 5.8(14) . . . . ?
C065 N016 C093 O020 2.6(17) . . . . ?
C065 N016 C093 C054 -176.5(10) . . . . ?
C065 C080 C170 C079 7.1(17) . . . . ?
C070 N019 C051 C122 0.3(14) . . . . ?
C070 N019 C051 C223 177.4(8) . . . . ?
C070 C058 C079 C170 3.7(14) . . . . ?
C070 C058 C167 O027 -177.4(9) . . . . ?
C070 C058 C167 C122 0.2(15) . . . . ?
C070 C065 C080 C170 -2.3(15) . . . . ?
C076 C108 C128 C208 1.5(16) . . . . ?
C079 C058 C070 N019 176.2(9) . . . . ?
C079 C058 C070 C065 0.5(14) . . . . ?
C079 C058 C167 O027 4.8(15) . . . . ?
C079 C058 C167 C122 -177.6(10) . . . . ?
C080 C065 C070 N019 -177.1(9) . . . . ?
C080 C065 C070 C058 -1.2(15) . . . . ?
C85 C62 C407 O187 66(2) . . . . ?
C087 N026 C205 O045 -6.2(19) . . . . ?
C087 N026 C205 C138 171.8(9) . . . . ?
C087 N030 C110 N075 179.0(9) . . . . ?
C087 N030 C110 C076 0.0(15) . . . . ?
C087 C266 C304 C076 2.1(17) . . . . ?
C089 N088 C151 C226 1.6(19) . . . . ?
C089 N088 C151 C328 -178.5(9) . . . . ?
C089 C153 C308 O112 178.3(10) . . . . ?
C089 C153 C308 C226 0.6(18) . . . . ?
C089 C153 C322 C300 0.4(17) . . . . ?
C090 N031 C142 N038 178.7(9) . . . . ?
C090 N031 C142 C174 -2.9(15) . . . . ?
C090 N055 C223 O028 4.7(17) . . . . ?
C090 N055 C223 C051 -176.9(9) . . . . ?
C090 C140 C206 C174 5.6(16) . . . . ?
C093 N016 C065 C070 -164.7(10) . . . . ?
C093 N016 C065 C080 21.4(18) . . . . ?
C093 C054 C215 C155 177.2(9) . . . . ?
C095 N056 C251 N133 -179.7(9) . . . . ?
C095 N056 C251 C278 0.5(16) . . . . ?
C095 N082 C212 O109 8.4(17) . . . . ?
C095 N082 C212 C131 -173.7(9) . . . . ?
C095 C184 C285 C278 1.6(17) . . . . ?
C99 C62 C407 O187 -178.6(13) . . . . ?
C100 C060 C237 N062 -11.4(15) . . . . ?
C100 C060 C237 C114 169.4(9) . . . . ?
C100 C199 C325 N125 -5.8(15) . . . . ?
C100 C199 C325 C124 -178.4(9) . . . . ?
C108 O071 C250 C246 178.3(12) . . . . ?
C108 C076 C110 N030 -177.0(9) . . . . ?
C108 C076 C110 N075 4.2(16) . . . . ?
C108 C076 C304 C266 175.8(11) . . . . ?
C108 C128 C208 N075 0.6(16) . . . . ?
C108 C128 C208 C189 176.9(10) . . . . ?
C110 N030 C087 N026 174.8(8) . . . . ?
C110 N030 C087 C266 -0.4(16) . . . . ?
C110 N075 C208 C128 -0.4(14) . . . . ?
C110 N075 C208 C189 -177.0(9) . . . . ?
C110 C076 C108 O071 176.5(10) . . . . ?
C110 C076 C108 C128 -3.7(16) . . . . ?
C110 C076 C304 C266 -2.6(17) . . . . ?
C114 C296 C405 C309 4(2) . . . . ?
C116 N057 C194 C161 -179.5(9) . . . . ?
C116 N057 C194 C315 -3.1(15) . . . . ?
C116 C197 C295 C359 -2.0(19) . . . . ?
C116 C287 C332 O210 -174.0(10) . . . . ?
C116 C287 C332 C315 6.4(18) . . . . ?
C116 C287 C419 C359 1.3(18) . . . . ?
C119 N067 C313 N150 179.4(9) . . . . ?
C119 N067 C313 C136 -4.3(15) . . . . ?
C119 C224 C301 O120 178.7(12) . . . . ?
C119 C224 C301 C136 -3.7(16) . . . . ?
C122 C051 C223 O028 10.8(15) . . . . ?
C122 C051 C223 N055 -167.7(9) . . . . ?
C124 N047 C138 C205 179.5(9) . . . . ?
C124 N047 C138 C336 -1.0(15) . . . . ?
C131 N059 C181 C203 -5.0(15) . . . . ?
C131 N059 C181 C241 178.9(9) . . . . ?
C131 C217 C252 O073 -178.2(9) . . . . ?
C131 C217 C252 C203 2.1(16) . . . . ?
C134 N046 C265 N154 176.8(10) . . . . ?
C134 N046 C265 C196 -3.0(16) . . . . ?
C134 N077 C207 O113 -0.5(18) . . . . ?
C134 N077 C207 C309 -178.4(11) . . . . ?
C134 C307 C364 C196 -1.9(19) . . . . ?
C138 N047 C124 C232 -1.4(15) . . . . ?
C138 N047 C124 C325 -177.0(8) . . . . ?
C142 N031 C090 N055 -177.4(8) . . . . ?
C142 N031 C090 C140 3.2(15) . . . . ?
C142 N038 C222 O034 -0.9(17) . . . . ?
C142 N038 C222 C119 -177.9(10) . . . . ?
C142 C174 C206 C140 -5.4(16) . . . . ?
C144 C300 C322 C153 5(2) . . . . ?
C147 N050 C161 O032 1.3(17) . . . . ?
C147 N050 C161 C194 -177.2(9) . . . . ?
C147 C179 C185 C155 176.0(9) . . . . ?
C147 C179 C185 C254 -1.5(15) . . . . ?
C147 C218 C280 C254 -1.8(19) . . . . ?
C151 N088 C089 C153 1.5(14) . . . . ?
C151 N088 C089 C172 -176.3(11) . . . . ?
C151 C226 C308 O112 -174.8(13) . . . . ?
C151 C226 C308 C153 2.4(18) . . . . ?
C153 C089 C172 N096 -168.4(9) . . . . ?
C153 C089 C172 C144 4.7(17) . . . . ?
C155 O074 C420 C445 -156.8(16) . . . . ?
C155 C185 C254 C280 -178.8(13) . . . . ?
C161 N050 C147 C179 -178.9(10) . . . . ?
C161 N050 C147 C218 6.9(18) . . . . ?
C161 C194 C315 C332 175.5(11) . . . . ?
C167 O027 C173 C166 -172.2(10) . . . . ?
C167 C058 C070 N019 -1.7(15) . . . . ?
C167 C058 C070 C065 -177.4(9) . . . . ?
C167 C058 C079 C170 -178.6(10) . . . . ?
C172 C089 C153 C308 175.3(11) . . . . ?
C172 C089 C153 C322 -4.9(14) . . . . ?
C172 C144 C300 C322 -5.7(18) . . . . ?
C173 O027 C167 C058 -179.0(9) . . . . ?
C173 O027 C167 C122 3.5(15) . . . . ?
C179 N048 C054 C093 -178.8(8) . . . . ?
C179 N048 C054 C215 -1.9(14) . . . . ?
C179 C147 C218 C280 -1.7(17) . . . . ?
C179 C185 C254 C280 -1.8(18) . . . . ?
C181 N059 C131 C212 176.1(9) . . . . ?
C181 N059 C131 C217 4.2(15) . . . . ?
C181 C203 C252 O073 177.4(10) . . . . ?
C181 C203 C252 C217 -2.9(16) . . . . ?
C181 C203 C341 C362 0.5(17) . . . . ?
C181 C241 C334 C362 -0.3(17) . . . . ?
C185 C155 C215 C054 -4.2(16) . . . . ?
C185 C254 C280 C218 4(2) . . . . ?
C189 N081 C256 N121 169.0(10) . . . . ?
C189 N081 C256 C271 -18.5(17) . . . . ?
C194 N057 C116 C197 -174.4(9) . . . . ?
C194 N057 C116 C287 8.2(15) . . . . ?
C194 C315 C332 O210 179.4(10) . . . . ?
C194 C315 C332 C287 -1.0(19) . . . . ?
C197 C116 C287 C332 172.5(11) . . . . ?
C197 C116 C287 C419 -7.5(17) . . . . ?
C197 C295 C359 C419 -5(2) . . . . ?
C202 N168 C267 C277 176.6(10) . . . . ?
C202 N168 C267 C294 1.6(17) . . . . ?
C202 C268 C350 C381 -4.3(18) . . . . ?
C202 C274 C288 O187 -174.8(9) . . . . ?
C202 C274 C288 C294 4(2) . . . . ?
C202 C274 C357 C381 -4(2) . . . . ?
C203 C181 C241 N098 -173.3(10) . . . . ?
C203 C181 C241 C334 2.2(15) . . . . ?
C203 C341 C362 C334 1.5(17) . . . . ?
C205 N026 C087 N030 -172.1(10) . . . . ?
C205 N026 C087 C266 3.3(16) . . . . ?
C205 C138 C336 C188 179.6(11) . . . . ?
C207 N077 C134 N046 174.8(10) . . . . ?
C207 N077 C134 C307 -0.8(18) . . . . ?
C207 C309 C405 C296 178.8(12) . . . . ?
C208 N075 C110 N030 179.0(8) . . . . ?
C208 N075 C110 C076 -2.1(15) . . . . ?
C209 N121 C256 N081 172.8(10) . . . . ?
C209 N121 C256 C271 1.0(18) . . . . ?
C209 N160 C229 C289 -5.3(18) . . . . ?
C209 N160 C229 C335 -177.3(11) . . . . ?
C209 C292 C376 O240 168.5(17) . . . . ?
C209 C292 C376 C289 0(4) . . . . ?
C212 N082 C095 N056 176.7(9) . . . . ?
C212 N082 C095 C184 -0.4(16) . . . . ?
C212 C131 C217 C252 -175.5(10) . . . . ?
C215 C054 C093 O020 3.7(14) . . . . ?
C215 C054 C093 N016 -177.1(9) . . . . ?
C215 C155 C185 C179 8.1(16) . . . . ?
C215 C155 C185 C254 -174.7(11) . . . . ?
C217 C131 C212 O109 -0.9(14) . . . . ?
C217 C131 C212 N082 -178.9(9) . . . . ?
C218 C147 C179 N048 -171.3(10) . . . . ?
C218 C147 C179 C185 3.2(15) . . . . ?
C222 N038 C142 N031 177.1(9) . . . . ?
C222 N038 C142 C174 -1.4(17) . . . . ?
C222 C119 C224 C301 -179.8(10) . . . . ?
C223 N055 C090 N031 -174.8(10) . . . . ?
C223 N055 C090 C140 4.7(15) . . . . ?
C223 C051 C122 C167 -178.8(9) . . . . ?
C224 C119 C222 O034 1.2(15) . . . . ?
C224 C119 C222 N038 178.2(9) . . . . ?
C226 C151 C328 O148 10.6(19) . . . . ?
C226 C151 C328 N221 -168.4(12) . . . . ?
C229 N160 C209 N121 -177.5(11) . . . . ?
C229 N160 C209 C292 -0.6(16) . . . . ?
C229 C289 C376 O240 -174.3(19) . . . . ?
C229 C289 C376 C292 -6(3) . . . . ?
C232 C124 C325 N125 -5.9(14) . . . . ?
C232 C124 C325 C199 167.3(11) . . . . ?
C232 C188 C336 C138 2.9(18) . . . . ?
C237 N062 C309 C207 178.5(10) . . . . ?
C237 N062 C309 C405 -0.4(18) . . . . ?
C237 C060 C100 C199 -179.8(9) . . . . ?
C237 C114 C296 C405 -3(2) . . . . ?
C241 N098 C277 O245 4.4(19) . . . . ?
C241 N098 C277 C267 -170.9(10) . . . . ?
C241 C181 C203 C252 -179.5(10) . . . . ?
C241 C181 C203 C341 -2.3(17) . . . . ?
C241 C334 C362 C341 -1.5(18) . . . . ?
C250 O071 C108 C076 -174.0(10) . . . . ?
C250 O071 C108 C128 6.2(16) . . . . ?
C251 N056 C095 N082 -176.8(9) . . . . ?
C251 N056 C095 C184 0.1(16) . . . . ?
C251 N133 C335 O321 -11(2) . . . . ?
C251 N133 C335 C229 171.6(12) . . . . ?
C251 C278 C285 C184 -1.0(18) . . . . ?
C252 O073 C299 C400 175.7(12) . . . . ?
C252 C203 C341 C362 177.7(10) . . . . ?
C256 N081 C189 O195 -2.9(18) . . . . ?
C256 N081 C189 C208 -179.0(10) . . . . ?
C256 N121 C209 N160 179.3(10) . . . . ?
C256 N121 C209 C292 3.0(19) . . . . ?
C256 C271 C281 C292 -0.8(18) . . . . ?
C265 N046 C134 N077 -174.0(10) . . . . ?
C265 N046 C134 C307 1.6(17) . . . . ?
C265 N154 C346 C360 -2.1(19) . . . . ?
C265 N154 C346 C397 -177.8(10) . . . . ?
C265 C196 C364 C307 0.4(18) . . . . ?
C265 C196 C388 O356 171(2) . . . . ?
C265 C196 C388 C360 7(4) . . . . ?
C267 N168 C202 C268 -174.2(12) . . . . ?
C267 N168 C202 C274 1.0(15) . . . . ?
C268 N221 C328 O148 8(2) . . . . ?
C268 N221 C328 C151 -172.7(11) . . . . ?
C268 C202 C274 C288 171.7(13) . . . . ?
C268 C202 C274 C357 -2.9(19) . . . . ?
C268 C350 C381 C357 -2.2(19) . . . . ?
C271 C281 C292 C209 3.7(17) . . . . ?
C271 C281 C292 C376 178.5(18) . . . . ?
C273 C166 C173 O027 -177.4(10) . . . . ?
C274 C202 C268 N221 -171.7(9) . . . . ?
C274 C202 C268 C350 7(2) . . . . ?
C274 C288 C294 C267 -1.2(19) . . . . ?
C274 C357 C381 C350 6(2) . . . . ?
C277 N098 C241 C181 -173.8(10) . . . . ?
C277 N098 C241 C334 11.0(16) . . . . ?
C277 C267 C294 C288 -176.8(11) . . . . ?
C281 C292 C376 O240 -6(3) . . . . ?
C281 C292 C376 C289 -174.4(18) . . . . ?
C287 C116 C197 N5 -169.5(10) . . . . ?
C287 C116 C197 C295 7.8(17) . . . . ?
C288 O187 C407 C62 175.3(11) . . . . ?
C288 C274 C357 C381 -178.0(15) . . . . ?
C289 C229 C335 O321 20(2) . . . . ?
C289 C229 C335 N133 -162.5(12) . . . . ?
C294 C267 C277 O245 10.3(18) . . . . ?
C294 C267 C277 N098 -174.4(9) . . . . ?
C295 C359 C419 C287 5(2) . . . . ?
C296 C114 C237 N062 -0.2(17) . . . . ?
C296 C114 C237 C060 179.0(10) . . . . ?
C299 O073 C252 C203 177.4(11) . . . . ?
C299 O073 C252 C217 -2.3(17) . . . . ?
C300 C144 C172 N096 174.0(10) . . . . ?
C300 C144 C172 C089 0.7(17) . . . . ?
C301 O120 C319 C435 -173.8(12) . . . . ?
C301 C136 C313 N067 -3.2(16) . . . . ?
C301 C136 C313 N150 172.9(10) . . . . ?
C301 C136 C330 C310 -176.4(13) . . . . ?
C304 C076 C108 O071 -1.9(17) . . . . ?
C304 C076 C108 C128 178.0(11) . . . . ?
C304 C076 C110 N030 1.4(16) . . . . ?
C304 C076 C110 N075 -177.3(10) . . . . ?
C308 O112 C396 C461 175.1(11) . . . . ?
C308 C153 C322 C300 -179.8(13) . . . . ?
C309 N062 C237 C060 -177.5(9) . . . . ?
C309 N062 C237 C114 1.7(16) . . . . ?
C313 N067 C119 C222 -176.3(9) . . . . ?
C313 N067 C119 C224 8.0(16) . . . . ?
C313 N150 C331 N104 -178.4(10) . . . . ?
C313 N150 C331 C310 -6.3(17) . . . . ?
C313 C136 C301 O120 -175.1(10) . . . . ?
C313 C136 C301 C224 6.9(15) . . . . ?
C313 C136 C330 C310 -5.0(18) . . . . ?
C319 O120 C301 C136 178.1(10) . . . . ?
C319 O120 C301 C224 -4.4(19) . . . . ?
C322 C153 C308 O112 -1.4(19) . . . . ?
C322 C153 C308 C226 -179.1(11) . . . . ?
C325 C124 C232 C188 -179.9(10) . . . . ?
C328 N221 C268 C202 -175.9(13) . . . . ?
C328 N221 C268 C350 5.3(19) . . . . ?
C328 C151 C226 C308 176.3(12) . . . . ?
C330 C136 C301 O120 -4.5(18) . . . . ?
C330 C136 C301 C224 177.5(11) . . . . ?
C330 C136 C313 N067 -175.4(10) . . . . ?
C330 C136 C313 N150 0.7(14) . . . . ?
C330 C310 C331 N104 172.9(12) . . . . ?
C330 C310 C331 N150 2(2) . . . . ?
C331 N104 C397 O279 -15(2) . . . . ?
C331 N104 C397 C346 173.7(11) . . . . ?
C331 N150 C313 N067 -178.8(10) . . . . ?
C331 N150 C313 C136 4.9(16) . . . . ?
C331 C310 C330 C136 4(2) . . . . ?
C332 O210 C417 C465 -175.2(14) . . . . ?
C332 C287 C419 C359 -178.7(12) . . . . ?
C335 N133 C251 N056 -166.2(12) . . . . ?
C335 N133 C251 C278 13(2) . . . . ?
C335 C229 C289 C376 -179.9(19) . . . . ?
C336 C138 C205 O045 24.2(16) . . . . ?
C336 C138 C205 N026 -153.9(10) . . . . ?
C336 C188 C232 C124 -5.2(18) . . . . ?
C341 C203 C252 O073 0.0(16) . . . . ?
C341 C203 C252 C217 179.7(11) . . . . ?
C346 N154 C265 N046 -176.6(10) . . . . ?
C346 N154 C265 C196 3.1(18) . . . . ?
C346 C360 C388 O356 -168(3) . . . . ?
C346 C360 C388 C196 -6(4) . . . . ?
C349 C166 C173 O027 57.8(12) . . . . ?
C357 C274 C288 O187 -1(2) . . . . ?
C357 C274 C288 C294 177.8(13) . . . . ?
C360 C346 C397 O279 7(2) . . . . ?
C360 C346 C397 N104 179.1(12) . . . . ?
C364 C196 C265 N046 1.9(16) . . . . ?
C364 C196 C265 N154 -177.8(12) . . . . ?
C364 C196 C388 O356 -18(4) . . . . ?
C364 C196 C388 C360 178(2) . . . . ?
C367 C246 C250 O071 172.5(13) . . . . ?
C376 O240 C22 C39 148(2) . . . . ?
C388 O356 C54 C53 147(3) . . . . ?
C388 C196 C265 N046 174(2) . . . . ?
C388 C196 C265 N154 -6(3) . . . . ?
C388 C196 C364 C307 -171(2) . . . . ?
C396 O112 C308 C153 171.5(12) . . . . ?
C396 O112 C308 C226 -11(2) . . . . ?
C397 N104 C331 N150 -170.1(10) . . . . ?
C397 N104 C331 C310 18.5(19) . . . . ?
C397 C346 C360 C388 179(2) . . . . ?
C407 O187 C288 C274 171.7(12) . . . . ?
C407 O187 C288 C294 -7.1(18) . . . . ?
C417 O210 C332 C287 166.2(11) . . . . ?
C417 O210 C332 C315 -14.2(18) . . . . ?
C419 C287 C332 O210 6.0(17) . . . . ?
C419 C287 C332 C315 -173.6(12) . . . . ?
C420 O074 C155 C185 159.6(12) . . . . ?
C420 O074 C155 C215 -25.9(16) . . . . ?
C438 C246 C250 O071 -63.8(18) . . . . ?
C54 O356 C388 C196 -164(3) . . . . ?
C54 O356 C388 C360 -1(5) . . . . ?
O042 N130 C092 C044 4.5(13) . . . . ?
O042 N130 C092 C272 175.7(8) . . . . ?
O102 N130 C092 C044 -178.7(11) . . . . ?
O102 N130 C092 C272 -7.5(13) . . . . ?
O137 C374 C430 C440 -61(2) . . . . ?
O137 C374 C430 C8 68.2(19) . . . . ?
O369 C44 C79 C66 -55.2(17) . . . . ?
O369 C44 C79 C7 174.8(12) . . . . ?
O369 C366 C427 C25 -175.5(16) . . . . ?
O369 C366 C427 C446 6(4) . . . . ?
O441 C1 C371 N233 170.8(12) . . . . ?
O441 C1 C371 C77 -13(3) . . . . ?
N061 C044 C092 N130 -15.4(16) . . . . ?
N061 C044 C092 C272 174.8(10) . . . . ?
N061 C044 C099 C183 -175.2(11) . . . . ?
N061 C044 C099 C269 9.2(16) . . . . ?
N061 C158 C238 C269 1.7(18) . . . . ?
N061 C158 C345 O169 168.9(15) . . . . ?
N061 C158 C345 N152 -8.9(15) . . . . ?
N130 C092 C272 C324 -173.1(11) . . . . ?
N152 C302 C375 C41 -170.8(11) . . . . ?
N233 C25 C302 N152 -2(2) . . . . ?
N233 C25 C302 C375 178.7(15) . . . . ?
N233 C25 C427 C366 0(3) . . . . ?
N233 C25 C427 C446 178(2) . . . . ?
N257 C1 C371 N233 -1(3) . . . . ?
N257 C1 C371 C77 175.6(13) . . . . ?
N257 C5_1 C6_1 C7_1 -170(2) . . . . ?
C1 N257 C5_1 C4A_1 176.9(14) . . . . ?
C1 N257 C5_1 C6_1 -13(2) . . . . ?
C25 N233 C371 C1 177.7(17) . . . . ?
C25 N233 C371 C77 1(2) . . . . ?
C25 C302 C375 C41 8(2) . . . . ?
C25 C427 C446 C41 -2(4) . . . . ?
C44 O369 C366 C77 21(3) . . . . ?
C44 O369 C366 C427 -170.5(19) . . . . ?
C044 N061 C158 C238 3.0(17) . . . . ?
C044 N061 C158 C345 -177.3(10) . . . . ?
C044 C092 C272 C324 -1.5(17) . . . . ?
C044 C099 C183 C324 4.0(19) . . . . ?
C044 C099 C269 O137 177.6(9) . . . . ?
C044 C099 C269 C238 -3.3(16) . . . . ?
C77 C366 C427 C25 -7(4) . . . . ?
C77 C366 C427 C446 174(3) . . . . ?
C092 C044 C099 C183 -3.8(15) . . . . ?
C092 C044 C099 C269 -179.4(9) . . . . ?
C092 C272 C324 C183 1(2) . . . . ?
C099 C044 C092 N130 172.4(9) . . . . ?
C099 C044 C092 C272 2.6(15) . . . . ?
C099 C183 C324 C272 -2(2) . . . . ?
C158 N061 C044 C092 -179.8(10) . . . . ?
C158 N061 C044 C099 -9.0(16) . . . . ?
C158 C238 C269 O137 177.8(10) . . . . ?
C158 C238 C269 C099 -1.2(16) . . . . ?
C183 C099 C269 O137 2.1(16) . . . . ?
C183 C099 C269 C238 -178.8(11) . . . . ?
C238 C158 C345 O169 -11(2) . . . . ?
C238 C158 C345 N152 170.9(9) . . . . ?
C269 O137 C374 C430 -178.7(11) . . . . ?
C269 C099 C183 C324 179.0(13) . . . . ?
C302 N152 C345 O169 -9(2) . . . . ?
C302 N152 C345 C158 168.6(10) . . . . ?
C302 C25 C427 C366 -170(2) . . . . ?
C302 C25 C427 C446 8(3) . . . . ?
C345 N152 C302 C25 178.0(12) . . . . ?
C345 N152 C302 C375 -3(2) . . . . ?
C345 C158 C238 C269 -178.0(10) . . . . ?
C366 O369 C44 C79 176.5(16) . . . . ?
C366 C77 C371 N233 -9(3) . . . . ?
C366 C77 C371 C1 175(3) . . . . ?
C366 C427 C446 C41 176(2) . . . . ?
C371 N233 C25 C302 172.7(14) . . . . ?
C371 N233 C25 C427 3(2) . . . . ?
C371 C77 C366 O369 179.6(16) . . . . ?
C371 C77 C366 C427 12(4) . . . . ?
C374 O137 C269 C099 -175.3(12) . . . . ?
C374 O137 C269 C238 5.6(18) . . . . ?
C375 C41 C446 C427 -1(4) . . . . ?
C427 C25 C302 N152 167.6(13) . . . . ?
C427 C25 C302 C375 -12(2) . . . . ?
C446 C41 C375 C302 -2(3) . . . . ?
O443 C449 C61 C2 48(3) . . . . ?
O443 C449 C61 C4 -165(2) . . . . ?
O443 C1_1 C2_1 C3_1 -177.6(15) . . . . ?
O443 C1_1 C8A_1 C4A_1 177.9(13) . . . . ?
O443 C1_1 C8A_1 C8_1 -3(2) . . . . ?
C449 O443 C1_1 C2_1 0(2) . . . . ?
C449 O443 C1_1 C8A_1 -178.1(15) . . . . ?
C1_1 O443 C449 C61 -171.1(15) . . . . ?
C1_1 C2_1 C3_1 C348 -177.3(11) . . . . ?
C1_1 C2_1 C3_1 N4_1 0.6(9) . . . . ?
C2_1 C1_1 C8A_1 C4A_1 0.0(19) . . . . ?
C2_1 C1_1 C8A_1 C8_1 179.5(14) . . . . ?
C2_1 C3_1 N4_1 C4A_1 -1.3(15) . . . . ?
C3_1 N4_1 C4A_1 C5_1 -178.2(13) . . . . ?
C3_1 N4_1 C4A_1 C8A_1 1.4(18) . . . . ?
N4_1 C4A_1 C5_1 N257 -8(2) . . . . ?
N4_1 C4A_1 C5_1 C6_1 -178.1(13) . . . . ?
N4_1 C4A_1 C8A_1 C1_1 -1(2) . . . . ?
N4_1 C4A_1 C8A_1 C8_1 179.7(15) . . . . ?
C4A_1 C5_1 C6_1 C7_1 -1(3) . . . . ?
C5_1 N257 C1 O441 2(3) . . . . ?
C5_1 N257 C1 C371 173.2(18) . . . . ?
C5_1 C4A_1 C8A_1 C1_1 178.9(15) . . . . ?
C5_1 C4A_1 C8A_1 C8_1 -1(2) . . . . ?
C5_1 C6_1 C7_1 C8_1 -3(4) . . . . ?
C6_1 C7_1 C8_1 C8A_1 4(5) . . . . ?
C7_1 C8_1 C8A_1 C1_1 178(3) . . . . ?
C7_1 C8_1 C8A_1 C4A_1 -3(4) . . . . ?
C8A_1 C1_1 C2_1 C3_1 0.1(11) . . . . ?
C8A_1 C4A_1 C5_1 N257 172.1(12) . . . . ?
C8A_1 C4A_1 C5_1 C6_1 2(2) . . . . ?
