#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:29:56 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132995.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_7132995
loop_
_publ_author_name
'Shields, C. E.'
'Fellowes, T.'
'Slater, A. G.'
'Cooper, A. I.'
'Andrews, K. G.'
'Szczypiński, F T'
_publ_section_title
;
 Exploration of the polymorphic solid-state landscape of an amide-linked
 organic cage using computation and automation.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6023
_journal_page_last               6026
_journal_paper_doi               10.1039/d4cc01407c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'C126 H109 N6 O10.01, C126 H104 N6 O10, 30[C3H6O2]'
_chemical_formula_sum            'C342 H393 N12 O80.01'
_chemical_formula_weight         5951.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-27 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.133(4)
_cell_angle_beta                 108.263(4)
_cell_angle_gamma                112.968(4)
_cell_formula_units_Z            2
_cell_length_a                   21.4803(10)
_cell_length_b                   27.0745(12)
_cell_length_c                   29.3858(17)
_cell_measurement_reflns_used    16637
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      20.375303161585347
_cell_measurement_theta_min      0.8054977627845308
_cell_volume                     14568.6(15)
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 3.12.1-2-g1c07bc2b3-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 3.12.0 (Winter, G., 2010)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            116593
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.148
_diffrn_reflns_theta_max         20.148
_diffrn_reflns_theta_min         0.812
_diffrn_source_details           'Allan et al. (2017)'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9706066084980762
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 8.0.007: AIMLESS, version 0.7.9 : 10/06/22
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       needle
_exptl_crystal_F_000             6338
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.406
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2569
_refine_ls_number_reflns         30461
_refine_ls_number_restraints     542
_refine_ls_restrained_S_all      1.424
_refine_ls_R_factor_all          0.1763
_refine_ls_R_factor_gt           0.1324
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_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          0.3782
_refine_ls_wR_factor_ref         0.4083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17438
_reflns_number_total             30461
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01407c3.cif
_cod_data_source_block           KA1_DMF_THP
_cod_depositor_comments
'Adding full bibliography for 7132990--7132997.cif.'
_cod_original_cell_volume        14568.5(14)
_cod_database_code               7132995
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.999
_shelx_estimated_absorpt_t_min   0.988
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O16-C219
 1.38 with sigma of 0.02
 C35-C38 \\sim C35-C39 \\sim C35-C37 \\sim C38-C39 \\sim C38-C37 \\sim C39-C37
 with sigma of 0.04
 C60-C62 \\sim C60-C64 \\sim C60-C63 \\sim C62-C64 \\sim C62-C63 \\sim C64-C63
 with sigma of 0.04
 C61-C60 \\sim C61-C62 \\sim C61-C64 \\sim C61-C63
 with sigma of 0.02
 C134-C132 \\sim C134-C130 \\sim C133-C132 \\sim C133-C130
 with sigma of 0.04
 C151-C150 \\sim C151-C152 \\sim C151-C154 \\sim C151-C153
 with sigma of 0.03
 C176-C180 \\sim C176-C181 \\sim C176-C179 \\sim C180-C181 \\sim C180-C179
\\sim C181-C179
 with sigma of 0.03
 C150-C152 \\sim C150-C154 \\sim C150-C153 \\sim C152-C154 \\sim C152-C153
\\sim C154-C153
 with sigma of 0.03
 C131-C134 \\sim C131-C133 \\sim C131-C132 \\sim C131-C130
 with sigma of 0.02
 C178-C176 \\sim C178-C180 \\sim C178-C181 \\sim C178-C179
 with sigma of 0.02
 C79-C82 \\sim C79-C83 \\sim C82-C83
 with sigma of 0.04
 C52-C51 \\sim C52-C53 \\sim C52-C55 \\sim C52-C54
 with sigma of 0.03
 C80-C79 \\sim C80-C81 \\sim C80-C82 \\sim C80-C83
 with sigma of 0.02
 C51-C53 \\sim C51-C55 \\sim C51-C54 \\sim C53-C55 \\sim C53-C54 \\sim C55-C54
 with sigma of 0.1
 C36-C35 \\sim C36-C38 \\sim C36-C39 \\sim C36-C37
 with sigma of 0.02
 C204-C207 \\sim C204-C209 \\sim C204-C208 \\sim C207-C209 \\sim C207-C208
\\sim C209-C208
 with sigma of 0.04
 C162-C161 \\sim C162-C160 \\sim C162-C158 \\sim C161-C160 \\sim C161-C158
\\sim C160-C158
 with sigma of 0.04
 C187-C186 \\sim C187-C190 \\sim C187-C188 \\sim C187-C189
 with sigma of 0.02
 C206-C204 \\sim C206-C207 \\sim C206-C209 \\sim C206-C208
 with sigma of 0.02
 C27-C26 \\sim C26-C25
 with sigma of 0.04
 C24-C27 \\sim C24-C26 \\sim C24-C25 \\sim C24-C23
 with sigma of 0.02
 C8-C6 \\sim C8-C7 \\sim C8-C4 \\sim C6-C7 \\sim C6-C4 \\sim C7-C4
 with sigma of 0.04
 C5-C8 \\sim C5-C6 \\sim C5-C7 \\sim C5-C4
 with sigma of 0.02
 C159-C162 \\sim C159-C161 \\sim C159-C160 \\sim C159-C158
 with sigma of 0.02
 C186-C190 \\sim C186-C188 \\sim C186-C189 \\sim C190-C188
 with sigma of 0.04
 O7A-O7C \\sim O7A-O7B \\sim O7C-O7B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C181) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(C180) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C62) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C153) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C151) \\sim Ueq,
Uanis(C154) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.08
Uanis(C196) \\sim Ueq, Uanis(C197) \\sim Ueq, Uanis(C199) \\sim Ueq,
Uanis(C198) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C83) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C80)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C142) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O10) \\sim Ueq, Uanis(C210) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O7C) \\sim Ueq, Uanis(O7B) \\sim Ueq, Uanis(O7A) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C133) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C134) \\sim Ueq,
Uanis(C132) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O18) \\sim Ueq, Uanis(O19) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O17) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C38) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C37)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O11) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O12) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C160) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C161) \\sim Ueq,
Uanis(C162) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C170) \\sim Ueq, Uanis(C168) \\sim Ueq, Uanis(C169) \\sim Ueq,
Uanis(C167) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: O7A(0.67) O7B(0.67) O7C(0.67)
5.a Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C81(H81A,H81B,H81C), C132(H13A,H13B,
 H13C), C133(H13D,H13E,H13F), C134(H13G,H13H,H13I), C152(H15A,H15B,H15C),
 C153(H15D,H15E,H15F), C154(H15G,H15H,H15I), C160(H16B,H16C,H16D), C161(H16E,
 H16F,H16G), C162(H16H,H16I,H16J), C179(H17A,H17B,H17C), C180(H18A,H18B,H18C),
 C181(H18D,H18E,H18F), C188(H18G,H18H,H18I), C189(H18J,H18K,H18L), C190(H19B,
 H19C,H19D), C207(H20A,H20B,H20C), C208(H20D,H20E,H20F), C209(H20G,H20H,H20I)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), C3(H3A), C9(H9A), C10(H10),
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C22(H22), C31(H31),
  C33(H33), C34(H34), C41(H41), C42(H42), C43(H43), C44(H44), C47(H47),
 C49(H49), C50(H50), C59(H59), C65(H65), C66(H66), C69(H69), C70(H70), C71(H71),
  C72(H72), C75(H75), C76(H76), C78(H78), C86(H86), C87(H87), C88(H88),
 C96(H96), C97(H97), C99(H99), C102(H102), C103(H103), C105(H105), C107(H107),
 C108(H108), C109(H109), C117(H117), C118(H118), C119(H119), C123(H123),
 C124(H124), C125(H125), N7(H7), N8(H8), N9(H9B), N10(H10A), N11(H11), N12(H12),
  C139(H139), C140(H140), C141(H141), C142(H142), C157(H157), C163(H163),
 C164(H164), C167(H167), C168(H168), C169(H169), C170(H170), C173(H173),
 C174(H174), C177(H177), C185(H185), C191(H191), C192(H192), C196(H196),
 C197(H197), C198(H198), C199(H199), C201(H201), C202(H202), C205(H205),
 C212(H212), C213(H213), C215(H215), C222(H222), C223(H223), C225(H225),
 C228(H228), C229(H229), C231(H231), C233(H233), C234(H234), C235(H235),
 C243(H243), C244(H244), C245(H245), C249(H249), C250(H250), C251(H251)
5.c Idealised tetrahedral OH refined as rotating group:
 O9(H9), O16(H16A), O19(H19A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6182(7) 0.3275(4) -0.1056(5) 0.210(5) Uani 1 1 d . U . . .
O2 O 0.7677(3) -0.0348(3) -0.0378(2) 0.0864(17) Uani 1 1 d . . . . .
O3 O 0.4935(3) 0.0883(2) 0.16851(18) 0.0628(13) Uani 1 1 d . . . . .
O4 O 1.0747(3) 0.6017(2) 0.4882(3) 0.111(2) Uani 1 1 d . U . . .
O5 O 1.2000(3) 0.3351(2) 0.29178(19) 0.0760(15) Uani 1 1 d . . . . .
O6 O 1.3157(4) 0.7306(3) 0.2213(3) 0.128(2) Uani 1 1 d . . . . .
O7A O 1.1312(5) 0.4663(4) 0.2483(4) 0.103(3) Uani 0.67 1 d D U P . .
O7B O 1.0757(7) 0.4934(7) 0.2754(5) 0.190(7) Uani 0.67 1 d D U P . .
O7C O 1.0953(6) 0.4364(5) 0.2983(5) 0.154(5) Uani 0.67 1 d D U P . .
O8 O 0.8010(7) 0.2504(5) 0.0798(4) 0.236(7) Uani 1 1 d . U . . .
O9 O 0.7940(5) 0.1869(4) 0.1137(3) 0.145(3) Uani 1 1 d . U . . .
H9 H 0.825244 0.209424 0.140016 0.217 Uiso 1 1 calc R U . . .
N1 N 1.0516(3) 0.5294(2) 0.4304(2) 0.0783(19) Uani 1 1 d . . . . .
H1 H 1.018289 0.496482 0.413067 0.094 Uiso 1 1 calc R U . . .
N2 N 0.5828(3) 0.1651(2) 0.1638(2) 0.0621(16) Uani 1 1 d . . . . .
H2 H 0.615346 0.198778 0.179699 0.075 Uiso 1 1 calc R U . . .
N3 N 0.8100(3) 0.0450(3) 0.0160(2) 0.0692(17) Uani 1 1 d . . . . .
H3 H 0.849616 0.069713 0.039650 0.083 Uiso 1 1 calc R U . . .
N4 N 0.7102(4) 0.3150(3) -0.0665(3) 0.089(2) Uani 1 1 d . . . . .
H4 H 0.758037 0.330173 -0.052610 0.107 Uiso 1 1 calc R U . . .
N5 N 1.2188(4) 0.6531(3) 0.2169(3) 0.084(2) Uani 1 1 d . . . . .
H5 H 1.173487 0.629515 0.199395 0.101 Uiso 1 1 calc R U . . .
N6 N 1.3186(3) 0.3952(2) 0.3211(2) 0.0618(16) Uani 1 1 d . . . . .
H6 H 1.361773 0.399239 0.322267 0.074 Uiso 1 1 calc R U . . .
C1 C 1.2652(5) 0.3457(3) 0.3003(3) 0.062(2) Uani 1 1 d . . . . .
C2 C 1.2837(4) 0.2997(3) 0.2846(3) 0.0603(19) Uani 1 1 d . . . . .
C3 C 1.3537(5) 0.3052(3) 0.3018(3) 0.066(2) Uani 1 1 d . . . . .
H3A H 1.390959 0.337782 0.324856 0.079 Uiso 1 1 calc R U . . .
C4 C 1.3721(4) 0.2643(3) 0.2866(3) 0.066(2) Uani 1 1 d D . . . .
C5 C 1.4491(4) 0.2689(3) 0.3042(3) 0.074(2) Uani 1 1 d D . . . .
C6 C 1.4547(5) 0.2310(4) 0.3393(4) 0.135(5) Uani 1 1 d D . . . .
H6A H 1.442179 0.241080 0.366790 0.203 Uiso 1 1 calc R U . . .
H6B H 1.420991 0.192870 0.321927 0.203 Uiso 1 1 calc R U . . .
H6C H 1.504629 0.234616 0.351911 0.203 Uiso 1 1 calc R U . . .
C7 C 1.4673(5) 0.2564(6) 0.2612(3) 0.149(5) Uani 1 1 d D . . . .
H7A H 1.432118 0.219370 0.241691 0.224 Uiso 1 1 calc R U . . .
H7B H 1.465319 0.283317 0.240817 0.224 Uiso 1 1 calc R U . . .
H7C H 1.516427 0.258440 0.272727 0.224 Uiso 1 1 calc R U . . .
C8 C 1.5050(4) 0.3265(3) 0.3329(4) 0.103(3) Uani 1 1 d D . . . .
H8A H 1.494754 0.336185 0.361629 0.155 Uiso 1 1 calc R U . . .
H8B H 1.553834 0.327850 0.343762 0.155 Uiso 1 1 calc R U . . .
H8C H 1.502726 0.352727 0.311852 0.155 Uiso 1 1 calc R U . . .
C9 C 1.2288(4) 0.2529(3) 0.2532(3) 0.065(2) Uani 1 1 d . . . . .
H9A H 1.180250 0.249199 0.242444 0.078 Uiso 1 1 calc R U . . .
C10 C 1.3132(4) 0.2166(3) 0.2533(3) 0.065(2) Uani 1 1 d . . . . .
H10 H 1.322859 0.187611 0.242066 0.078 Uiso 1 1 calc R U . . .
C11 C 1.2425(4) 0.2102(3) 0.2364(3) 0.0598(19) Uani 1 1 d . . . . .
C12 C 1.1832(4) 0.1604(3) 0.2009(3) 0.066(2) Uani 1 1 d . . . . .
C13 C 1.1130(5) 0.1370(4) 0.2032(3) 0.086(3) Uani 1 1 d . . . . .
H13 H 1.104943 0.152024 0.229806 0.103 Uiso 1 1 calc R U . . .
C14 C 1.1918(4) 0.1354(3) 0.1611(3) 0.067(2) Uani 1 1 d . . . . .
H14 H 1.237810 0.149722 0.157836 0.081 Uiso 1 1 calc R U . . .
C15 C 1.0560(5) 0.0929(4) 0.1673(3) 0.088(3) Uani 1 1 d . . . . .
H15 H 1.009212 0.078858 0.169368 0.106 Uiso 1 1 calc R U . . .
C16 C 1.1349(5) 0.0911(3) 0.1273(3) 0.071(2) Uani 1 1 d . . . . .
H16 H 1.143638 0.074885 0.101591 0.086 Uiso 1 1 calc R U . . .
C17 C 1.0654(5) 0.0680(3) 0.1276(3) 0.079(2) Uani 1 1 d . . . . .
C18 C 1.0028(5) 0.0247(3) 0.0888(3) 0.075(2) Uani 1 1 d . . . . .
C19 C 0.9413(5) 0.0318(4) 0.0658(3) 0.084(2) Uani 1 1 d . . . . .
H19 H 0.939368 0.064727 0.077192 0.100 Uiso 1 1 calc R U . . .
C20 C 1.0016(5) -0.0248(4) 0.0729(3) 0.085(3) Uani 1 1 d . . . . .
H20 H 1.044404 -0.029695 0.087559 0.102 Uiso 1 1 calc R U . . .
C21 C 0.8824(4) -0.0072(3) 0.0269(3) 0.067(2) Uani 1 1 d . . . . .
C22 C 0.8828(5) -0.0568(4) 0.0142(3) 0.079(2) Uani 1 1 d . . . . .
H22 H 0.840800 -0.084607 -0.011095 0.095 Uiso 1 1 calc R U . . .
C23 C 0.9420(5) -0.0685(3) 0.0367(3) 0.074(2) Uani 1 1 d D . . . .
C24 C 0.9424(5) -0.1241(3) 0.0258(3) 0.088(3) Uani 1 1 d D . . . .
C25 C 0.9378(7) -0.1509(4) 0.0691(4) 0.141(4) Uani 1 1 d D . . . .
H25A H 0.892508 -0.156101 0.073596 0.211 Uiso 1 1 calc R U . . .
H25B H 0.938534 -0.186668 0.062773 0.211 Uiso 1 1 calc R U . . .
H25C H 0.979494 -0.127161 0.098962 0.211 Uiso 1 1 calc R U . . .
C26 C 1.0129(6) -0.1167(4) 0.0200(5) 0.153(5) Uani 1 1 d D . . . .
H26A H 1.017012 -0.099480 -0.007801 0.229 Uiso 1 1 calc R U . . .
H26B H 1.054155 -0.093171 0.050093 0.229 Uiso 1 1 calc R U . . .
H26C H 1.013195 -0.152678 0.013904 0.229 Uiso 1 1 calc R U . . .
C27 C 0.8778(5) -0.1626(4) -0.0200(4) 0.104(3) Uani 1 1 d D . . . .
H27A H 0.832391 -0.167273 -0.015949 0.157 Uiso 1 1 calc R U . . .
H27B H 0.880726 -0.146913 -0.048660 0.157 Uiso 1 1 calc R U . . .
H27C H 0.878770 -0.198501 -0.024736 0.157 Uiso 1 1 calc R U . . .
C28 C 0.8147(5) -0.0004(4) -0.0020(4) 0.075(2) Uani 1 1 d . . . . .
C29 C 1.2482(6) 0.6922(5) 0.1984(4) 0.097(3) Uani 1 1 d . . . . .
C30 C 1.2028(5) 0.6967(4) 0.1511(4) 0.087(3) Uani 1 1 d . . . . .
C31 C 1.1458(6) 0.6508(4) 0.1158(4) 0.086(3) Uani 1 1 d . . . . .
H31 H 1.136100 0.615475 0.122890 0.103 Uiso 1 1 calc R U . . .
C32 C 1.1031(5) 0.6541(3) 0.0713(4) 0.073(2) Uani 1 1 d . . . . .
C33 C 1.2173(6) 0.7499(4) 0.1424(4) 0.098(3) Uani 1 1 d . . . . .
H33 H 1.255746 0.781802 0.165828 0.118 Uiso 1 1 calc R U . . .
C34 C 1.1171(5) 0.7072(4) 0.0618(4) 0.081(2) Uani 1 1 d . . . . .
H34 H 1.088871 0.710505 0.031008 0.097 Uiso 1 1 calc R U . . .
C35 C 1.1701(5) 0.7537(3) 0.0955(4) 0.080(2) Uani 1 1 d D . . . .
C36 C 1.1822(4) 0.8111(3) 0.0888(3) 0.075(2) Uani 1 1 d D U . . .
C37 C 1.1550(7) 0.8341(4) 0.1245(5) 0.148(5) Uani 1 1 d D U . . .
H37A H 1.182167 0.834176 0.158283 0.222 Uiso 1 1 calc R U . . .
H37B H 1.162759 0.871783 0.121923 0.222 Uiso 1 1 calc R U . . .
H37C H 1.102982 0.810923 0.115979 0.222 Uiso 1 1 calc R U . . .
C38 C 1.1411(5) 0.8109(3) 0.0375(4) 0.100(3) Uani 1 1 d D U . . .
H38A H 1.150246 0.848732 0.034483 0.150 Uiso 1 1 calc R U . . .
H38B H 1.157241 0.795178 0.014865 0.150 Uiso 1 1 calc R U . . .
H38C H 1.088926 0.788779 0.029214 0.150 Uiso 1 1 calc R U . . .
C39 C 1.2635(5) 0.8497(4) 0.1009(4) 0.112(3) Uani 1 1 d D U . . .
H39A H 1.292254 0.850764 0.134614 0.168 Uiso 1 1 calc R U . . .
H39B H 1.280679 0.835770 0.077977 0.168 Uiso 1 1 calc R U . . .
H39C H 1.268975 0.886800 0.097886 0.168 Uiso 1 1 calc R U . . .
C40 C 1.0424(6) 0.6064(4) 0.0345(4) 0.081(3) Uani 1 1 d . . . . .
C41 C 0.9996(6) 0.5613(4) 0.0478(4) 0.081(2) Uani 1 1 d . . . . .
H41 H 1.014190 0.557843 0.080949 0.097 Uiso 1 1 calc R U . . .
C42 C 1.0212(6) 0.6041(4) -0.0168(5) 0.096(3) Uani 1 1 d . . . . .
H42 H 1.051606 0.632932 -0.027585 0.115 Uiso 1 1 calc R U . . .
C43 C 0.9361(6) 0.5215(4) 0.0132(4) 0.085(3) Uani 1 1 d . . . . .
H43 H 0.905719 0.492693 0.024014 0.102 Uiso 1 1 calc R U . . .
C44 C 0.9599(6) 0.5632(4) -0.0517(4) 0.087(3) Uani 1 1 d . . . . .
H44 H 0.948839 0.563461 -0.085563 0.105 Uiso 1 1 calc R U . . .
C45 C 0.9137(5) 0.5209(3) -0.0366(4) 0.077(2) Uani 1 1 d . . . . .
C46 C 0.8383(5) 0.4828(4) -0.0722(3) 0.079(2) Uani 1 1 d . . . . .
C47 C 0.8004(6) 0.4298(3) -0.0672(4) 0.093(3) Uani 1 1 d . . . . .
H47 H 0.822648 0.415697 -0.041473 0.112 Uiso 1 1 calc R U . . .
C48 C 0.7316(6) 0.3986(4) -0.0993(4) 0.100(3) Uani 1 1 d . . . . .
C49 C 0.6972(6) 0.4164(5) -0.1378(5) 0.122(4) Uani 1 1 d . . . . .
H49 H 0.648812 0.393138 -0.159726 0.147 Uiso 1 1 calc R U . . .
C50 C 0.8065(6) 0.5017(4) -0.1104(4) 0.091(3) Uani 1 1 d . . . . .
H50 H 0.833715 0.537474 -0.114011 0.109 Uiso 1 1 calc R U . . .
C51 C 0.7350(7) 0.4704(5) -0.1447(4) 0.103(3) Uani 1 1 d D . . . .
C52 C 0.6935(6) 0.4914(5) -0.1865(4) 0.122(4) Uani 1 1 d D U . . .
C53 C 0.6720(11) 0.4567(7) -0.2362(6) 0.214(8) Uani 1 1 d D U . . .
H53A H 0.715642 0.457108 -0.240528 0.322 Uiso 1 1 calc R U . . .
H53B H 0.638387 0.418815 -0.238483 0.322 Uiso 1 1 calc R U . . .
H53C H 0.648128 0.471605 -0.261947 0.322 Uiso 1 1 calc R U . . .
C54 C 0.6294(7) 0.4934(6) -0.1763(5) 0.174(6) Uani 1 1 d D U . . .
H54A H 0.646941 0.516569 -0.143569 0.261 Uiso 1 1 calc R U . . .
H54B H 0.604866 0.508931 -0.201067 0.261 Uiso 1 1 calc R U . . .
H54C H 0.595125 0.456141 -0.177603 0.261 Uiso 1 1 calc R U . . .
C55 C 0.7411(8) 0.5496(6) -0.1881(6) 0.200(7) Uani 1 1 d D U . . .
H55A H 0.757078 0.574495 -0.156573 0.301 Uiso 1 1 calc R U . . .
H55B H 0.783780 0.550264 -0.194097 0.301 Uiso 1 1 calc R U . . .
H55C H 0.713208 0.561386 -0.214536 0.301 Uiso 1 1 calc R U . . .
C56 C 0.6855(7) 0.3439(6) -0.0892(6) 0.154(6) Uani 1 1 d . . . . .
C57 C 1.0308(5) 0.5579(4) 0.4585(4) 0.084(3) Uani 1 1 d . . . . .
C58 C 0.9513(4) 0.5306(3) 0.4508(3) 0.064(2) Uani 1 1 d . . . . .
C59 C 0.9269(5) 0.5636(3) 0.4730(3) 0.086(3) Uani 1 1 d . . . . .
H59 H 0.960216 0.599720 0.491847 0.104 Uiso 1 1 calc R U . . .
C60 C 0.8537(5) 0.5430(3) 0.4674(3) 0.091(3) Uani 1 1 d D . . . .
C61 C 0.8248(5) 0.5776(4) 0.4897(4) 0.110(3) Uani 1 1 d D U . . .
C62 C 0.7742(6) 0.5905(5) 0.4497(5) 0.156(5) Uani 1 1 d D U . . .
H62A H 0.800468 0.611166 0.430280 0.234 Uiso 1 1 calc R U . . .
H62B H 0.733407 0.556155 0.428429 0.234 Uiso 1 1 calc R U . . .
H62C H 0.755559 0.612622 0.464315 0.234 Uiso 1 1 calc R U . . .
C63 C 0.7828(7) 0.5459(5) 0.5187(4) 0.157(5) Uani 1 1 d D U . . .
H63A H 0.814866 0.536984 0.545158 0.235 Uiso 1 1 calc R U . . .
H63B H 0.764078 0.568335 0.532865 0.235 Uiso 1 1 calc R U . . .
H63C H 0.741926 0.511869 0.496979 0.235 Uiso 1 1 calc R U . . .
C64 C 0.8863(6) 0.6318(5) 0.5215(6) 0.184(6) Uani 1 1 d D U . . .
H64A H 0.920648 0.624964 0.548143 0.277 Uiso 1 1 calc R U . . .
H64B H 0.911559 0.652272 0.501417 0.277 Uiso 1 1 calc R U . . .
H64C H 0.866435 0.653458 0.535360 0.277 Uiso 1 1 calc R U . . .
C65 C 0.8074(5) 0.4897(3) 0.4419(3) 0.085(3) Uani 1 1 d . . . . .
H65 H 0.758168 0.474855 0.439393 0.102 Uiso 1 1 calc R U . . .
C66 C 0.9054(4) 0.4790(3) 0.4263(3) 0.070(2) Uani 1 1 d . . . . .
H66 H 0.923434 0.456743 0.413159 0.084 Uiso 1 1 calc R U . . .
C67 C 0.8307(4) 0.4563(3) 0.4193(3) 0.069(2) Uani 1 1 d . . . . .
C68 C 0.7793(4) 0.3978(3) 0.3902(3) 0.065(2) Uani 1 1 d . . . . .
C69 C 0.7237(4) 0.3671(3) 0.4042(3) 0.062(2) Uani 1 1 d . . . . .
H69 H 0.715850 0.383331 0.430349 0.074 Uiso 1 1 calc R U . . .
C70 C 0.7892(4) 0.3741(3) 0.3528(3) 0.063(2) Uani 1 1 d . . . . .
H70 H 0.828300 0.394968 0.343252 0.076 Uiso 1 1 calc R U . . .
C71 C 0.6783(4) 0.3122(3) 0.3803(3) 0.0571(18) Uani 1 1 d . . . . .
H71 H 0.641250 0.290865 0.391349 0.069 Uiso 1 1 calc R U . . .
C72 C 0.7437(4) 0.3201(3) 0.3282(3) 0.069(2) Uani 1 1 d . . . . .
H72 H 0.751780 0.304483 0.301886 0.083 Uiso 1 1 calc R U . . .
C73 C 0.6865(4) 0.2885(3) 0.3411(3) 0.0545(18) Uani 1 1 d . . . . .
C74 C 0.6376(4) 0.2288(3) 0.3163(3) 0.0524(18) Uani 1 1 d . . . . .
C75 C 0.6121(4) 0.1924(3) 0.3433(3) 0.0584(19) Uani 1 1 d . . . . .
H75 H 0.627785 0.205304 0.377730 0.070 Uiso 1 1 calc R U . . .
C76 C 0.6177(4) 0.2110(3) 0.2663(3) 0.0552(18) Uani 1 1 d . . . . .
H76 H 0.635896 0.236005 0.247473 0.066 Uiso 1 1 calc R U . . .
C77 C 0.5701(4) 0.1553(3) 0.2436(3) 0.0536(18) Uani 1 1 d . . . . .
C78 C 0.5444(4) 0.1201(3) 0.2713(3) 0.0577(19) Uani 1 1 d . . . . .
H78 H 0.512213 0.082757 0.255251 0.069 Uiso 1 1 calc R U . . .
C79 C 0.5628(4) 0.1356(3) 0.3221(3) 0.0571(19) Uani 1 1 d D . . . .
C80 C 0.5346(4) 0.0962(3) 0.3515(3) 0.068(2) Uani 1 1 d D U . . .
C82 C 0.4508(6) 0.0752(6) 0.3332(5) 0.176(6) Uani 1 1 d D U . . .
H82A H 0.429661 0.061183 0.297506 0.264 Uiso 1 1 calc R U . . .
H82B H 0.430578 0.045586 0.349140 0.264 Uiso 1 1 calc R U . . .
H82C H 0.439324 0.105504 0.341393 0.264 Uiso 1 1 calc R U . . .
C83 C 0.5376(8) 0.0430(4) 0.3380(4) 0.163(5) Uani 1 1 d D U . . .
H83A H 0.511639 0.028074 0.302533 0.244 Uiso 1 1 calc R U . . .
H83B H 0.588518 0.049429 0.346972 0.244 Uiso 1 1 calc R U . . .
H83C H 0.514607 0.016702 0.355690 0.244 Uiso 1 1 calc R U . . .
C84 C 0.5461(5) 0.1339(3) 0.1890(3) 0.057(2) Uani 1 1 d . . . . .
C85 C 1.1214(5) 0.5472(3) 0.4261(3) 0.071(2) Uani 1 1 d . . . . .
C86 C 1.1204(5) 0.5239(3) 0.3824(3) 0.071(2) Uani 1 1 d . . . . .
H86 H 1.076110 0.497676 0.357723 0.086 Uiso 1 1 calc R U . . .
C87 C 1.1846(5) 0.5869(3) 0.4640(3) 0.078(2) Uani 1 1 d . . . . .
H87 H 1.183399 0.603053 0.493339 0.094 Uiso 1 1 calc R U . . .
C88 C 1.2494(4) 0.6011(3) 0.4556(3) 0.075(2) Uani 1 1 d . . . . .
H88 H 1.293732 0.627175 0.480419 0.090 Uiso 1 1 calc R U . . .
C89 C 1.1874(4) 0.5401(3) 0.3753(3) 0.065(2) Uani 1 1 d . . . . .
C90 C 1.2514(4) 0.5786(3) 0.4127(3) 0.0607(19) Uani 1 1 d . . . . .
C91 C 1.3177(4) 0.5933(3) 0.4001(3) 0.075(2) Uani 1 1 d . . . . .
C92 C 1.1996(4) 0.5228(3) 0.3301(3) 0.0559(18) Uani 1 1 d . . . . .
C93 C 1.1240(5) 0.4782(4) 0.2851(4) 0.064(2) Uani 1 1 d . . . . .
C94 C 1.2334(4) 0.5757(3) 0.3145(3) 0.0570(19) Uani 1 1 d . . . . .
C95 C 1.3002(4) 0.6141(3) 0.3527(3) 0.066(2) Uani 1 1 d . . . . .
C96 C 1.2108(4) 0.5907(3) 0.2707(3) 0.068(2) Uani 1 1 d . . . . .
H96 H 1.166995 0.565744 0.244862 0.081 Uiso 1 1 calc R U . . .
C97 C 1.3397(5) 0.6654(3) 0.3451(4) 0.076(2) Uani 1 1 d . . . . .
H97 H 1.383680 0.691104 0.370355 0.091 Uiso 1 1 calc R U . . .
C98 C 1.2525(5) 0.6435(3) 0.2638(4) 0.074(2) Uani 1 1 d . . . . .
C99 C 1.3140(5) 0.6787(3) 0.3000(4) 0.079(2) Uani 1 1 d . . . . .
H99 H 1.341191 0.713726 0.295098 0.095 Uiso 1 1 calc R U . . .
C100 C 1.2574(4) 0.5022(3) 0.3450(3) 0.0581(19) Uani 1 1 d . . . . .
C101 C 1.3212(4) 0.5406(3) 0.3823(3) 0.063(2) Uani 1 1 d . . . . .
C102 C 1.2547(4) 0.4523(3) 0.3248(3) 0.064(2) Uani 1 1 d . . . . .
H102 H 1.211516 0.425170 0.299801 0.077 Uiso 1 1 calc R U . . .
C103 C 1.3824(4) 0.5307(3) 0.3999(3) 0.065(2) Uani 1 1 d . . . . .
H103 H 1.425589 0.556879 0.425505 0.078 Uiso 1 1 calc R U . . .
C104 C 1.3159(4) 0.4439(3) 0.3422(3) 0.063(2) Uani 1 1 d . . . . .
C105 C 1.3785(4) 0.4822(3) 0.3793(3) 0.066(2) Uani 1 1 d . . . . .
H105 H 1.419721 0.474674 0.390832 0.079 Uiso 1 1 calc R U . . .
C106 C 0.6750(6) 0.2610(3) -0.0587(4) 0.082(2) Uani 1 1 d . . . . .
C107 C 0.6089(5) 0.2244(4) -0.0953(3) 0.084(3) Uani 1 1 d . . . . .
H107 H 0.588108 0.234225 -0.124731 0.101 Uiso 1 1 calc R U . . .
C108 C 0.7070(5) 0.2487(3) -0.0162(3) 0.072(2) Uani 1 1 d . . . . .
H108 H 0.753369 0.274563 0.006674 0.086 Uiso 1 1 calc R U . . .
C109 C 0.5736(4) 0.1704(3) -0.0860(3) 0.070(2) Uani 1 1 d . . . . .
H109 H 0.529077 0.143783 -0.110159 0.084 Uiso 1 1 calc R U . . .
C110 C 0.6713(5) 0.1980(3) -0.0067(3) 0.070(2) Uani 1 1 d . . . . .
C111 C 0.6037(4) 0.1574(3) -0.0429(3) 0.061(2) Uani 1 1 d . . . . .
C112 C 0.5719(4) 0.1034(3) -0.0291(3) 0.061(2) Uani 1 1 d . . . . .
C113 C 0.6974(4) 0.1733(3) 0.0384(3) 0.062(2) Uani 1 1 d . . . . .
C114 C 0.7753(8) 0.2147(4) 0.0796(4) 0.101(4) Uani 1 1 d . . . . .
C115 C 0.5682(4) 0.1177(3) 0.0207(3) 0.0578(19) Uani 1 1 d . . . . .
C116 C 0.6341(4) 0.1545(3) 0.0562(3) 0.0585(19) Uani 1 1 d . . . . .
C117 C 0.5057(4) 0.0999(3) 0.0315(3) 0.062(2) Uani 1 1 d . . . . .
H117 H 0.460329 0.076005 0.006312 0.074 Uiso 1 1 calc R U . . .
C118 C 0.6385(4) 0.1697(3) 0.1036(3) 0.066(2) Uani 1 1 d . . . . .
H118 H 0.684261 0.193602 0.128455 0.079 Uiso 1 1 calc R U . . .
C119 C 0.5074(4) 0.1156(3) 0.0774(3) 0.0579(19) Uani 1 1 d . . . . .
H119 H 0.463613 0.103649 0.083641 0.069 Uiso 1 1 calc R U . . .
C120 C 0.5745(4) 0.1496(3) 0.1151(3) 0.0582(19) Uani 1 1 d . . . . .
C121 C 0.6317(4) 0.0838(3) -0.0193(3) 0.0552(18) Uani 1 1 d . . . . .
C122 C 0.6978(4) 0.1204(3) 0.0162(3) 0.0585(19) Uani 1 1 d . . . . .
C123 C 0.6231(4) 0.0359(3) -0.0433(3) 0.067(2) Uani 1 1 d . . . . .
H123 H 0.576562 0.011082 -0.066698 0.080 Uiso 1 1 calc R U . . .
C124 C 0.7565(4) 0.1072(3) 0.0269(3) 0.067(2) Uani 1 1 d . . . . .
H124 H 0.801869 0.131986 0.051522 0.080 Uiso 1 1 calc R U . . .
C125 C 0.6826(4) 0.0218(3) -0.0344(3) 0.065(2) Uani 1 1 d . . . . .
H125 H 0.676601 -0.011283 -0.052679 0.078 Uiso 1 1 calc R U . . .
C126 C 0.7501(4) 0.0577(3) 0.0018(3) 0.0617(19) Uani 1 1 d . . . . .
C81 C 0.5730(10) 0.1181(6) 0.4040(5) 0.224(8) Uani 1 1 d D U . A 1
H81A H 0.552360 0.090612 0.421573 0.336 Uiso 1 1 calc R U . A 1
H81B H 0.624674 0.127161 0.412500 0.336 Uiso 1 1 calc R U . A 1
H81C H 0.567873 0.151416 0.413281 0.336 Uiso 1 1 calc R U . A 1
O10 O 1.0586(4) 0.0203(4) 0.6964(3) 0.160(3) Uani 1 1 d . U . . .
O11 O 1.2744(4) 0.2275(3) 0.9953(3) 0.104(2) Uani 1 1 d . U . . .
O12 O 1.5236(3) 0.0979(2) 0.7975(2) 0.0810(16) Uani 1 1 d . U . . .
O13 O 1.5349(3) 0.5637(2) 0.68005(19) 0.0739(15) Uani 1 1 d . . . . .
O14 O 1.6018(3) 0.2797(3) 0.4565(2) 0.0912(18) Uani 1 1 d . . . . .
O15 O 1.0472(3) 0.1868(3) 0.3398(3) 0.111(2) Uani 1 1 d . . . . .
O16 O 1.3110(8) 0.2861(3) 0.5930(4) 0.212(6) Uani 1 1 d D U . . .
H16A H 1.313482 0.266766 0.614017 0.319 Uiso 1 1 calc R U . . .
O17 O 1.3385(6) 0.2366(4) 0.5567(4) 0.177(4) Uani 1 1 d . U . . .
O18 O 1.2809(5) 0.0865(4) 0.7505(4) 0.163(4) Uani 1 1 d . U . . .
O19 O 1.3730(4) 0.1409(3) 0.8107(2) 0.0988(18) Uani 1 1 d . U . . .
H19A H 1.377473 0.164381 0.793313 0.148 Uiso 1 1 calc R U . . .
N7 N 1.5006(3) 0.0168(2) 0.8198(2) 0.0616(16) Uani 1 1 d . . . . .
H7 H 1.512166 -0.011053 0.820783 0.074 Uiso 1 1 calc R U . . .
N8 N 1.0354(4) -0.0632(3) 0.7140(3) 0.079(2) Uani 1 1 d . . . . .
H8 H 1.005132 -0.098365 0.703430 0.095 Uiso 1 1 calc R U . . .
N9 N 1.3061(4) 0.2226(3) 0.9292(3) 0.088(2) Uani 1 1 d . . . . .
H9B H 1.321190 0.241751 0.908669 0.106 Uiso 1 1 calc R U . . .
N10 N 1.5547(3) 0.2688(2) 0.5158(2) 0.0596(15) Uani 1 1 d . . . . .
H10A H 1.552281 0.252675 0.540559 0.072 Uiso 1 1 calc R U . . .
N11 N 1.0950(4) 0.2115(3) 0.4232(3) 0.0690(17) Uani 1 1 d . . . . .
H11 H 1.086669 0.201455 0.449374 0.083 Uiso 1 1 calc R U . . .
N12 N 1.4397(4) 0.4838(3) 0.6691(2) 0.0746(18) Uani 1 1 d . . . . .
H12 H 1.410288 0.464478 0.682981 0.089 Uiso 1 1 calc R U . . .
C127 C 1.4965(5) 0.5326(4) 0.6979(3) 0.066(2) Uani 1 1 d . . . . .
C128 C 1.5036(4) 0.5460(3) 0.7498(3) 0.068(2) Uani 1 1 d . . . . .
C129 C 1.5651(5) 0.5973(3) 0.7787(3) 0.078(2) Uani 1 1 d . . . . .
C130 C 1.5767(5) 0.6127(3) 0.8288(3) 0.081(2) Uani 1 1 d D . . . .
C131 C 1.6403(5) 0.6660(3) 0.8620(3) 0.104(3) Uani 1 1 d D U . . .
C132 C 1.6844(7) 0.6549(5) 0.9098(4) 0.154(5) Uani 1 1 d D U . . .
H13A H 1.724872 0.689636 0.930617 0.231 Uiso 1 1 calc R U . . .
H13B H 1.652491 0.638455 0.927642 0.231 Uiso 1 1 calc R U . . .
H13C H 1.703527 0.629568 0.901434 0.231 Uiso 1 1 calc R U . . .
C133 C 1.6098(8) 0.7044(5) 0.8770(5) 0.173(6) Uani 1 1 d D U . . .
H13D H 1.650074 0.738894 0.898416 0.260 Uiso 1 1 calc R U . . .
H13E H 1.581406 0.712159 0.847580 0.260 Uiso 1 1 calc R U . . .
H13F H 1.578294 0.686648 0.894728 0.260 Uiso 1 1 calc R U . . .
C134 C 1.6915(6) 0.6956(4) 0.8365(4) 0.141(5) Uani 1 1 d D U . . .
H13G H 1.731357 0.729546 0.859189 0.211 Uiso 1 1 calc R U . . .
H13H H 1.711583 0.671669 0.826628 0.211 Uiso 1 1 calc R U . . .
H13I H 1.664541 0.704700 0.807356 0.211 Uiso 1 1 calc R U . . .
C135 C 1.4587(4) 0.5105(3) 0.7717(3) 0.070(2) Uani 1 1 d . . . . .
C136 C 1.5293(6) 0.5769(4) 0.8483(3) 0.091(3) Uani 1 1 d . . . . .
C137 C 1.4741(5) 0.5278(4) 0.8210(4) 0.079(2) Uani 1 1 d . . . . .
C138 C 1.4283(6) 0.4884(4) 0.8454(3) 0.095(3) Uani 1 1 d . . . . .
C139 C 1.4080(8) 0.4335(5) 0.8342(4) 0.137(4) Uani 1 1 d . . . . .
H139 H 1.420420 0.418966 0.809734 0.164 Uiso 1 1 calc R U . . .
C140 C 1.4004(8) 0.5067(5) 0.8788(4) 0.142(5) Uani 1 1 d . . . . .
H140 H 1.409303 0.544117 0.886396 0.170 Uiso 1 1 calc R U . . .
C141 C 1.3679(7) 0.3968(5) 0.8589(5) 0.136(4) Uani 1 1 d . . . . .
H141 H 1.355441 0.358536 0.851966 0.164 Uiso 1 1 calc R U . . .
C142 C 1.3619(8) 0.4693(6) 0.8983(5) 0.143(5) Uani 1 1 d . U . . .
H142 H 1.342062 0.481223 0.919081 0.172 Uiso 1 1 calc R U . . .
C143 C 1.3492(6) 0.4179(4) 0.8913(4) 0.098(3) Uani 1 1 d . . . . .
C144 C 1.3028(5) 0.3761(4) 0.9156(3) 0.086(3) Uani 1 1 d . . . . .
C145 C 1.2487(7) 0.3854(4) 0.9272(4) 0.116(4) Uani 1 1 d . . . . .
C146 C 1.3144(5) 0.3314(3) 0.9254(3) 0.082(2) Uani 1 1 d . . . . .
C147 C 1.2760(5) 0.2965(3) 0.9486(3) 0.072(2) Uani 1 1 d . . . . .
C148 C 1.2870(5) 0.2471(3) 0.9608(4) 0.075(2) Uani 1 1 d . . . . .
C149 C 1.2224(5) 0.3034(4) 0.9600(3) 0.090(3) Uani 1 1 d . . . . .
C150 C 1.2070(6) 0.3466(4) 0.9492(4) 0.111(3) Uani 1 1 d D . . . .
C151 C 1.1483(8) 0.3567(5) 0.9623(6) 0.161(5) Uani 1 1 d D U . . .
C152 C 1.1088(10) 0.3113(8) 0.9848(9) 0.294(13) Uani 1 1 d D U . . .
H15A H 1.144108 0.309132 1.014353 0.441 Uiso 1 1 calc R U . . .
H15B H 1.072924 0.319459 0.993695 0.441 Uiso 1 1 calc R U . . .
H15C H 1.083852 0.275977 0.960947 0.441 Uiso 1 1 calc R U . . .
C153 C 1.0945(9) 0.3606(9) 0.9166(6) 0.263(11) Uani 1 1 d D U . . .
H15D H 1.120512 0.389867 0.902476 0.394 Uiso 1 1 calc R U . . .
H15E H 1.069587 0.325450 0.892539 0.394 Uiso 1 1 calc R U . . .
H15F H 1.058659 0.368933 0.925286 0.394 Uiso 1 1 calc R U . . .
C154 C 1.1874(9) 0.4099(7) 1.0034(6) 0.246(10) Uani 1 1 d D U . . .
H15G H 1.221549 0.405312 1.032009 0.369 Uiso 1 1 calc R U . . .
H15H H 1.214198 0.441019 0.991257 0.369 Uiso 1 1 calc R U . . .
H15I H 1.151255 0.416958 1.012791 0.369 Uiso 1 1 calc R U . . .
C155 C 1.6000(4) 0.2638(3) 0.4929(3) 0.064(2) Uani 1 1 d . . . . .
C156 C 1.6501(4) 0.2389(3) 0.5171(3) 0.060(2) Uani 1 1 d . . . . .
C157 C 1.7022(4) 0.2428(3) 0.4983(3) 0.065(2) Uani 1 1 d . . . . .
H157 H 1.704896 0.261081 0.472088 0.078 Uiso 1 1 calc R U . . .
C158 C 1.7518(4) 0.2205(3) 0.5164(3) 0.072(2) Uani 1 1 d D . . . .
C159 C 1.8126(4) 0.2261(3) 0.4977(3) 0.082(2) Uani 1 1 d D U . . .
C160 C 1.8061(6) 0.1686(4) 0.4825(4) 0.125(4) Uani 1 1 d D U . . .
H16B H 1.809224 0.151070 0.510658 0.187 Uiso 1 1 calc R U . . .
H16C H 1.759150 0.146416 0.455648 0.187 Uiso 1 1 calc R U . . .
H16D H 1.845695 0.171386 0.471491 0.187 Uiso 1 1 calc R U . . .
C161 C 1.8876(5) 0.2625(5) 0.5386(4) 0.121(4) Uani 1 1 d D U . . .
H16E H 1.892567 0.246258 0.567511 0.182 Uiso 1 1 calc R U . . .
H16F H 1.926294 0.264718 0.526702 0.182 Uiso 1 1 calc R U . . .
H16G H 1.891616 0.299470 0.547456 0.182 Uiso 1 1 calc R U . . .
C162 C 1.8077(5) 0.2528(4) 0.4540(3) 0.109(3) Uani 1 1 d D U . . .
H16H H 1.811846 0.289770 0.463473 0.163 Uiso 1 1 calc R U . . .
H16I H 1.847307 0.255494 0.443014 0.163 Uiso 1 1 calc R U . . .
H16J H 1.760762 0.230524 0.427170 0.163 Uiso 1 1 calc R U . . .
C163 C 1.6458(4) 0.2129(3) 0.5571(3) 0.065(2) Uani 1 1 d . . . . .
H163 H 1.609674 0.210148 0.570215 0.078 Uiso 1 1 calc R U . . .
C164 C 1.7452(5) 0.1948(3) 0.5559(3) 0.079(2) Uani 1 1 d . . . . .
H164 H 1.777543 0.178847 0.568803 0.094 Uiso 1 1 calc R U . . .
C165 C 1.6956(5) 0.1912(3) 0.5768(3) 0.071(2) Uani 1 1 d . . . . .
C166 C 1.6894(5) 0.1630(3) 0.6169(3) 0.075(2) Uani 1 1 d . . . . .
C167 C 1.6807(5) 0.1864(4) 0.6584(4) 0.086(3) Uani 1 1 d . U . . .
H167 H 1.678728 0.220882 0.659881 0.104 Uiso 1 1 calc R U . . .
C168 C 1.6950(6) 0.1124(4) 0.6186(4) 0.102(3) Uani 1 1 d . U . . .
H168 H 1.703840 0.095606 0.593268 0.122 Uiso 1 1 calc R U . . .
C169 C 1.6753(5) 0.1613(4) 0.6945(3) 0.080(2) Uani 1 1 d . U . . .
H169 H 1.668913 0.178655 0.720841 0.096 Uiso 1 1 calc R U . . .
C170 C 1.6873(6) 0.0880(4) 0.6573(4) 0.100(3) Uani 1 1 d . U . . .
H170 H 1.688239 0.053172 0.656936 0.120 Uiso 1 1 calc R U . . .
C171 C 1.6782(4) 0.1117(3) 0.6969(3) 0.071(2) Uani 1 1 d . . . . .
C172 C 1.6651(4) 0.0813(3) 0.7357(3) 0.063(2) Uani 1 1 d . . . . .
C173 C 1.6131(4) 0.0840(3) 0.7538(3) 0.066(2) Uani 1 1 d . . . . .
H173 H 1.590795 0.107509 0.743289 0.079 Uiso 1 1 calc R U . . .
C174 C 1.6992(4) 0.0495(3) 0.7546(3) 0.062(2) Uani 1 1 d . . . . .
H174 H 1.736478 0.049477 0.743820 0.075 Uiso 1 1 calc R U . . .
C175 C 1.5938(4) 0.0529(3) 0.7869(3) 0.0559(18) Uani 1 1 d . . . . .
C176 C 1.6840(4) 0.0177(3) 0.7879(3) 0.0586(19) Uani 1 1 d D . . . .
C177 C 1.6305(4) 0.0200(3) 0.8038(3) 0.060(2) Uani 1 1 d . . . . .
H177 H 1.618088 -0.001010 0.826820 0.072 Uiso 1 1 calc R U . . .
C178 C 1.7218(4) -0.0170(3) 0.8067(3) 0.074(2) Uani 1 1 d D . . . .
C179 C 1.6724(7) -0.0684(5) 0.8168(6) 0.194(6) Uani 1 1 d D U . . .
H17A H 1.650731 -0.058646 0.838663 0.290 Uiso 1 1 calc R U . . .
H17B H 1.633741 -0.092288 0.785753 0.290 Uiso 1 1 calc R U . . .
H17C H 1.700593 -0.087727 0.832424 0.290 Uiso 1 1 calc R U . . .
C180 C 1.7804(7) 0.0125(5) 0.8553(5) 0.187(7) Uani 1 1 d D U . . .
H18A H 1.759995 0.022765 0.877831 0.281 Uiso 1 1 calc R U . . .
H18B H 1.802579 -0.011544 0.868408 0.281 Uiso 1 1 calc R U . . .
H18C H 1.817598 0.045712 0.851840 0.281 Uiso 1 1 calc R U . . .
C181 C 1.7536(8) -0.0315(6) 0.7744(5) 0.184(6) Uani 1 1 d D U . . .
H18D H 1.715577 -0.051092 0.741917 0.276 Uiso 1 1 calc R U . . .
H18E H 1.790890 0.001986 0.771431 0.276 Uiso 1 1 calc R U . . .
H18F H 1.775871 -0.055270 0.787999 0.276 Uiso 1 1 calc R U . . .
C182 C 1.5366(4) 0.0578(3) 0.8012(3) 0.064(2) Uani 1 1 d . . . . .
C183 C 1.0416(6) 0.1846(5) 0.3817(5) 0.097(3) Uani 1 1 d . . . . .
C184 C 0.9670(5) 0.1440(4) 0.3802(4) 0.088(3) Uani 1 1 d . . . . .
C185 C 0.9055(6) 0.1393(4) 0.3442(4) 0.100(3) Uani 1 1 d . . . . .
H185 H 0.910879 0.160640 0.320135 0.120 Uiso 1 1 calc R U . . .
C186 C 0.8338(5) 0.1046(4) 0.3404(3) 0.077(2) Uani 1 1 d D . . . .
C187 C 0.7667(4) 0.1051(3) 0.3039(3) 0.080(2) Uani 1 1 d D . . . .
C188 C 0.7752(6) 0.1127(5) 0.2555(3) 0.121(4) Uani 1 1 d D . . . .
H18G H 0.731048 0.112938 0.232509 0.181 Uiso 1 1 calc R U . . .
H18H H 0.817138 0.147732 0.260686 0.181 Uiso 1 1 calc R U . . .
H18I H 0.782967 0.082429 0.241990 0.181 Uiso 1 1 calc R U . . .
C189 C 0.7515(5) 0.1498(4) 0.3253(4) 0.137(5) Uani 1 1 d D . . . .
H18J H 0.746291 0.143754 0.356682 0.206 Uiso 1 1 calc R U . . .
H18K H 0.792067 0.185799 0.330800 0.206 Uiso 1 1 calc R U . . .
H18L H 0.706450 0.148840 0.302435 0.206 Uiso 1 1 calc R U . . .
C190 C 0.7027(5) 0.0490(4) 0.2939(4) 0.132(4) Uani 1 1 d D . . . .
H19B H 0.695490 0.042586 0.324694 0.198 Uiso 1 1 calc R U . . .
H19C H 0.658501 0.048303 0.270110 0.198 Uiso 1 1 calc R U . . .
H19D H 0.713204 0.020172 0.280684 0.198 Uiso 1 1 calc R U . . .
C191 C 0.9629(5) 0.1156(4) 0.4157(4) 0.086(3) Uani 1 1 d . . . . .
H191 H 1.005970 0.120224 0.441479 0.103 Uiso 1 1 calc R U . . .
C192 C 0.8317(4) 0.0758(4) 0.3758(4) 0.079(2) Uani 1 1 d . . . . .
H192 H 0.785374 0.051470 0.375281 0.095 Uiso 1 1 calc R U . . .
C193 C 0.8951(5) 0.0797(4) 0.4142(3) 0.080(2) Uani 1 1 d . . . . .
C194 C 0.8903(5) 0.0471(4) 0.4518(4) 0.087(3) Uani 1 1 d . . . . .
C195 C 0.8811(5) -0.0162(4) 0.5269(4) 0.088(3) Uani 1 1 d . . . . .
C196 C 0.9413(8) 0.0428(8) 0.4832(7) 0.239(10) Uani 1 1 d . U . . .
H196 H 0.987486 0.057221 0.480150 0.287 Uiso 1 1 calc R U . . .
C197 C 0.9351(7) 0.0180(10) 0.5230(9) 0.319(15) Uani 1 1 d . U . . .
H197 H 0.979102 0.029695 0.550676 0.383 Uiso 1 1 calc R U . . .
C198 C 0.8276(7) -0.0055(8) 0.4982(7) 0.257(11) Uani 1 1 d . U . . .
H198 H 0.784073 -0.016952 0.504727 0.308 Uiso 1 1 calc R U . . .
C199 C 0.8307(7) 0.0206(9) 0.4604(6) 0.262(11) Uani 1 1 d . U . . .
H199 H 0.786577 0.019499 0.438630 0.314 Uiso 1 1 calc R U . . .
C200 C 0.8792(5) -0.0467(4) 0.5667(4) 0.084(2) Uani 1 1 d . . . . .
C201 C 0.9434(5) -0.0314(4) 0.6036(4) 0.095(3) Uani 1 1 d . . . . .
H201 H 0.987050 -0.004547 0.602300 0.114 Uiso 1 1 calc R U . . .
C202 C 0.8133(5) -0.0846(4) 0.5696(3) 0.079(2) Uani 1 1 d . . . . .
H202 H 0.768589 -0.093476 0.543407 0.095 Uiso 1 1 calc R U . . .
C203 C 0.9447(5) -0.0548(4) 0.6423(5) 0.103(3) Uani 1 1 d . . . . .
C204 C 0.8119(5) -0.1081(3) 0.6079(3) 0.079(2) Uani 1 1 d D . . . .
C205 C 0.8806(7) -0.0933(4) 0.6448(3) 0.098(3) Uani 1 1 d . . . . .
H205 H 0.883227 -0.110090 0.672260 0.117 Uiso 1 1 calc R U . . .
C206 C 0.7406(5) -0.1441(3) 0.6133(3) 0.092(3) Uani 1 1 d D . . . .
C207 C 0.7290(6) -0.1125(4) 0.6536(4) 0.133(4) Uani 1 1 d D . . . .
H20A H 0.771197 -0.100322 0.684423 0.200 Uiso 1 1 calc R U . . .
H20B H 0.723354 -0.080343 0.643257 0.200 Uiso 1 1 calc R U . . .
H20C H 0.685037 -0.136728 0.658573 0.200 Uiso 1 1 calc R U . . .
C208 C 0.7434(7) -0.1967(4) 0.6294(4) 0.135(4) Uani 1 1 d D . . . .
H20D H 0.785529 -0.186289 0.659932 0.202 Uiso 1 1 calc R U . . .
H20E H 0.698647 -0.218268 0.634766 0.202 Uiso 1 1 calc R U . . .
H20F H 0.747692 -0.218716 0.603611 0.202 Uiso 1 1 calc R U . . .
C209 C 0.6744(5) -0.1625(4) 0.5659(4) 0.128(4) Uani 1 1 d D . . . .
H20G H 0.630444 -0.185405 0.571533 0.192 Uiso 1 1 calc R U . . .
H20H H 0.670093 -0.130121 0.555197 0.192 Uiso 1 1 calc R U . . .
H20I H 0.680066 -0.183826 0.540334 0.192 Uiso 1 1 calc R U . . .
C210 C 1.0190(6) -0.0317(5) 0.6877(4) 0.116(4) Uani 1 1 d . U . . .
C211 C 1.4234(4) 0.4617(3) 0.6204(3) 0.062(2) Uani 1 1 d . . . . .
C212 C 1.4004(4) 0.4052(3) 0.6061(3) 0.0590(19) Uani 1 1 d . . . . .
H212 H 1.395579 0.382477 0.629132 0.071 Uiso 1 1 calc R U . . .
C213 C 1.4298(4) 0.4942(3) 0.5861(3) 0.0574(19) Uani 1 1 d . . . . .
H213 H 1.443342 0.532349 0.595495 0.069 Uiso 1 1 calc R U . . .
C214 C 1.3846(4) 0.3827(3) 0.5573(3) 0.0555(18) Uani 1 1 d . . . . .
C215 C 1.4170(3) 0.4722(3) 0.5395(3) 0.0519(18) Uani 1 1 d . . . . .
H215 H 1.423651 0.495438 0.516944 0.062 Uiso 1 1 calc R U . . .
C216 C 1.3939(4) 0.4151(3) 0.5236(3) 0.0577(19) Uani 1 1 d . . . . .
C217 C 1.3781(4) 0.3855(3) 0.4735(3) 0.0560(18) Uani 1 1 d . . . . .
C218 C 1.3579(4) 0.3202(3) 0.5347(3) 0.0551(19) Uani 1 1 d . . . . .
C219 C 1.3457(5) 0.2811(4) 0.5676(4) 0.075(3) Uani 1 1 d D . . . .
C220 C 1.4191(4) 0.3206(3) 0.5134(3) 0.0581(19) Uani 1 1 d . . . . .
C221 C 1.4286(4) 0.3569(3) 0.4815(3) 0.0570(19) Uani 1 1 d . . . . .
C222 C 1.4596(4) 0.2919(3) 0.5237(2) 0.0554(18) Uani 1 1 d . . . . .
H222 H 1.452964 0.267635 0.545456 0.067 Uiso 1 1 calc R U . . .
C223 C 1.4775(4) 0.3618(3) 0.4603(3) 0.0569(18) Uani 1 1 d . . . . .
H223 H 1.483106 0.385576 0.438125 0.068 Uiso 1 1 calc R U . . .
C224 C 1.5113(4) 0.2983(3) 0.5020(2) 0.0519(18) Uani 1 1 d . . . . .
C225 C 1.5196(4) 0.3334(3) 0.4700(3) 0.064(2) Uani 1 1 d . . . . .
H225 H 1.553969 0.337879 0.454852 0.077 Uiso 1 1 calc R U . . .
C226 C 1.2891(4) 0.3044(3) 0.4879(3) 0.0550(19) Uani 1 1 d . . . . .
C227 C 1.3014(4) 0.3400(3) 0.4551(3) 0.0556(19) Uani 1 1 d . . . . .
C228 C 1.2206(4) 0.2628(3) 0.4759(3) 0.0596(19) Uani 1 1 d . . . . .
H228 H 1.211646 0.239184 0.497788 0.071 Uiso 1 1 calc R U . . .
C229 C 1.2458(4) 0.3328(3) 0.4123(3) 0.065(2) Uani 1 1 d . . . . .
H229 H 1.254264 0.357338 0.391056 0.078 Uiso 1 1 calc R U . . .
C230 C 1.1648(5) 0.2546(3) 0.4330(3) 0.066(2) Uani 1 1 d . . . . .
C231 C 1.1760(4) 0.2890(3) 0.4000(3) 0.068(2) Uani 1 1 d . . . . .
H231 H 1.137576 0.283049 0.370065 0.082 Uiso 1 1 calc R U . . .
C232 C 1.0949(4) -0.0496(4) 0.7575(3) 0.071(2) Uani 1 1 d . . . . .
C233 C 1.0900(4) -0.0821(3) 0.7913(3) 0.065(2) Uani 1 1 d . . . . .
H233 H 1.047046 -0.115052 0.784304 0.078 Uiso 1 1 calc R U . . .
C234 C 1.1628(4) -0.0015(3) 0.7654(3) 0.063(2) Uani 1 1 d . . . . .
H234 H 1.167878 0.019217 0.740975 0.076 Uiso 1 1 calc R U . . .
C235 C 1.1460(4) -0.0670(3) 0.8341(3) 0.073(2) Uani 1 1 d . . . . .
H235 H 1.141227 -0.089672 0.857246 0.087 Uiso 1 1 calc R U . . .
C236 C 1.2125(4) -0.0185(3) 0.8466(3) 0.062(2) Uani 1 1 d . . . . .
C237 C 1.2185(4) 0.0124(3) 0.8095(3) 0.0545(18) Uani 1 1 d . . . . .
C238 C 1.2786(4) 0.0036(3) 0.8933(3) 0.0604(19) Uani 1 1 d . . . . .
C239 C 1.2943(4) 0.0614(3) 0.8264(3) 0.060(2) Uani 1 1 d . . . . .
C240 C 1.3096(5) 0.0985(4) 0.7891(4) 0.064(2) Uani 1 1 d . . . . .
C241 C 1.2930(4) 0.0629(3) 0.9087(3) 0.061(2) Uani 1 1 d . . . . .
C242 C 1.3010(4) 0.0937(3) 0.8741(3) 0.061(2) Uani 1 1 d . . . . .
C243 C 1.2980(4) 0.0869(3) 0.9549(3) 0.074(2) Uani 1 1 d . . . . .
H243 H 1.298019 0.066760 0.980007 0.088 Uiso 1 1 calc R U . . .
C244 C 1.3063(4) 0.1469(3) 0.8817(3) 0.0600(19) Uani 1 1 d . . . . .
H244 H 1.311171 0.168082 0.857524 0.072 Uiso 1 1 calc R U . . .
C245 C 1.3029(5) 0.1396(3) 0.9639(3) 0.079(2) Uani 1 1 d . . . . .
H245 H 1.305176 0.155760 0.994514 0.094 Uiso 1 1 calc R U . . .
C246 C 1.3044(4) 0.1681(3) 0.9254(3) 0.073(2) Uani 1 1 d . . . . .
C247 C 1.3402(4) 0.0059(3) 0.8775(3) 0.061(2) Uani 1 1 d . . . . .
C248 C 1.3485(4) 0.0363(3) 0.8424(3) 0.0564(18) Uani 1 1 d . . . . .
C249 C 1.3805(4) -0.0242(3) 0.8904(3) 0.062(2) Uani 1 1 d . . . . .
H249 H 1.371475 -0.047976 0.912172 0.075 Uiso 1 1 calc R U . . .
C250 C 1.4025(4) 0.0417(3) 0.8222(3) 0.0574(19) Uani 1 1 d . . . . .
H250 H 1.409276 0.063425 0.798596 0.069 Uiso 1 1 calc R U . . .
C251 C 1.4330(4) -0.0196(3) 0.8716(3) 0.0599(19) Uani 1 1 d . . . . .
H251 H 1.461450 -0.039213 0.881230 0.072 Uiso 1 1 calc R U . . .
C252 C 1.4445(4) 0.0141(3) 0.8385(3) 0.0539(18) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 '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
C114 O9 H9 109.5 . . ?
C57 N1 H1 116.3 . . ?
C57 N1 C85 127.4(7) . . ?
C85 N1 H1 116.3 . . ?
C84 N2 H2 116.6 . . ?
C84 N2 C120 126.8(6) . . ?
C120 N2 H2 116.6 . . ?
C28 N3 H3 115.7 . . ?
C28 N3 C126 128.6(7) . . ?
C126 N3 H3 115.7 . . ?
C56 N4 H4 114.2 . . ?
C56 N4 C106 131.6(10) . . ?
C106 N4 H4 114.2 . . ?
C29 N5 H5 117.0 . . ?
C29 N5 C98 126.0(9) . . ?
C98 N5 H5 117.0 . . ?
C1 N6 H6 115.6 . . ?
C1 N6 C104 128.8(6) . . ?
C104 N6 H6 115.6 . . ?
O5 C1 N6 122.7(6) . . ?
O5 C1 C2 118.9(8) . . ?
N6 C1 C2 118.4(7) . . ?
C3 C2 C1 121.3(7) . . ?
C9 C2 C1 118.1(7) . . ?
C9 C2 C3 120.6(7) . . ?
C2 C3 H3A 118.9 . . ?
C2 C3 C4 122.2(7) . . ?
C4 C3 H3A 118.9 . . ?
C3 C4 C5 124.0(7) . . ?
C3 C4 C10 115.2(6) . . ?
C10 C4 C5 120.8(6) . . ?
C6 C5 C4 108.6(6) . . ?
C7 C5 C4 109.7(6) . . ?
C7 C5 C6 113.1(8) . . ?
C7 C5 C8 107.1(8) . . ?
C8 C5 C4 111.8(6) . . ?
C8 C5 C6 106.4(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 119.6 . . ?
C2 C9 C11 120.7(7) . . ?
C11 C9 H9A 119.6 . . ?
C4 C10 H10 118.4 . . ?
C11 C10 C4 123.2(6) . . ?
C11 C10 H10 118.4 . . ?
C9 C11 C12 120.6(6) . . ?
C10 C11 C9 118.1(7) . . ?
C10 C11 C12 121.3(6) . . ?
C13 C12 C11 121.7(7) . . ?
C14 C12 C11 121.8(7) . . ?
C14 C12 C13 116.4(8) . . ?
C12 C13 H13 119.4 . . ?
C15 C13 C12 121.2(8) . . ?
C15 C13 H13 119.4 . . ?
C12 C14 H14 119.7 . . ?
C16 C14 C12 120.6(7) . . ?
C16 C14 H14 119.7 . . ?
C13 C15 H15 119.1 . . ?
C13 C15 C17 121.8(8) . . ?
C17 C15 H15 119.1 . . ?
C14 C16 H16 117.7 . . ?
C14 C16 C17 124.6(8) . . ?
C17 C16 H16 117.7 . . ?
C15 C17 C18 119.6(8) . . ?
C16 C17 C15 115.3(8) . . ?
C16 C17 C18 124.8(8) . . ?
C19 C18 C17 120.8(7) . . ?
C19 C18 C20 116.9(8) . . ?
C20 C18 C17 122.3(7) . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C21 122.3(8) . . ?
C21 C19 H19 118.9 . . ?
C18 C20 H20 117.6 . . ?
C18 C20 C23 124.7(7) . . ?
C23 C20 H20 117.6 . . ?
C19 C21 C28 124.8(8) . . ?
C22 C21 C19 118.2(7) . . ?
C22 C21 C28 117.0(8) . . ?
C21 C22 H22 118.3 . . ?
C21 C22 C23 123.4(8) . . ?
C23 C22 H22 118.3 . . ?
C20 C23 C22 114.2(7) . . ?
C20 C23 C24 120.9(7) . . ?
C22 C23 C24 124.8(8) . . ?
C23 C24 C27 112.0(7) . . ?
C25 C24 C23 108.6(8) . . ?
C25 C24 C27 108.0(8) . . ?
C26 C24 C23 110.1(7) . . ?
C26 C24 C25 108.1(9) . . ?
C26 C24 C27 109.9(8) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 N3 123.0(8) . . ?
O2 C28 C21 120.9(8) . . ?
N3 C28 C21 116.1(8) . . ?
O6 C29 C30 119.5(11) . . ?
N5 C29 O6 122.7(10) . . ?
N5 C29 C30 117.6(10) . . ?
C31 C30 C29 122.4(9) . . ?
C31 C30 C33 119.9(9) . . ?
C33 C30 C29 117.7(10) . . ?
C30 C31 H31 118.3 . . ?
C32 C31 C30 123.4(8) . . ?
C32 C31 H31 118.3 . . ?
C31 C32 C34 117.6(8) . . ?
C31 C32 C40 123.9(8) . . ?
C34 C32 C40 118.5(8) . . ?
C30 C33 H33 121.5 . . ?
C30 C33 C35 116.9(9) . . ?
C35 C33 H33 121.5 . . ?
C32 C34 H34 119.2 . . ?
C35 C34 C32 121.7(8) . . ?
C35 C34 H34 119.2 . . ?
C33 C35 C36 116.1(8) . . ?
C34 C35 C33 120.4(7) . . ?
C34 C35 C36 123.4(8) . . ?
C35 C36 C37 106.6(6) . . ?
C35 C36 C39 112.4(7) . . ?
C38 C36 C35 111.8(7) . . ?
C38 C36 C37 109.7(7) . . ?
C38 C36 C39 107.3(7) . . ?
C39 C36 C37 109.1(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C32 121.6(9) . . ?
C41 C40 C42 115.4(10) . . ?
C42 C40 C32 122.9(9) . . ?
C40 C41 H41 119.9 . . ?
C43 C41 C40 120.3(9) . . ?
C43 C41 H41 119.9 . . ?
C40 C42 H42 117.9 . . ?
C44 C42 C40 124.2(9) . . ?
C44 C42 H42 117.9 . . ?
C41 C43 H43 118.2 . . ?
C41 C43 C45 123.7(9) . . ?
C45 C43 H43 118.2 . . ?
C42 C44 H44 120.6 . . ?
C42 C44 C45 118.9(9) . . ?
C45 C44 H44 120.6 . . ?
C43 C45 C44 117.0(9) . . ?
C43 C45 C46 122.2(9) . . ?
C44 C45 C46 120.0(9) . . ?
C47 C46 C45 122.4(9) . . ?
C50 C46 C45 118.0(9) . . ?
C50 C46 C47 119.6(9) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.3(9) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 C49 122.8(9) . . ?
C47 C48 C56 119.4(10) . . ?
C49 C48 C56 117.3(10) . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C51 119.5(10) . . ?
C51 C49 H49 120.3 . . ?
C46 C50 H50 118.6 . . ?
C46 C50 C51 122.7(9) . . ?
C51 C50 H50 118.6 . . ?
C49 C51 C52 118.8(12) . . ?
C50 C51 C49 116.0(9) . . ?
C50 C51 C52 125.0(10) . . ?
C53 C52 C51 110.8(9) . . ?
C53 C52 C54 113.5(12) . . ?
C53 C52 C55 105.2(12) . . ?
C54 C52 C51 108.7(9) . . ?
C54 C52 C55 106.7(9) . . ?
C55 C52 C51 111.8(11) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O1 C56 C48 117.4(12) . . ?
N4 C56 O1 117.8(14) . . ?
N4 C56 C48 124.8(10) . . ?
O4 C57 N1 122.0(8) . . ?
O4 C57 C58 123.5(7) . . ?
N1 C57 C58 114.5(8) . . ?
C59 C58 C57 114.8(7) . . ?
C66 C58 C57 124.9(7) . . ?
C66 C58 C59 120.3(7) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.9(7) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 C61 121.6(7) . . ?
C65 C60 C59 118.7(7) . . ?
C65 C60 C61 119.7(8) . . ?
C62 C61 C60 109.8(8) . . ?
C62 C61 C63 108.0(9) . . ?
C62 C61 C64 107.2(9) . . ?
C63 C61 C60 109.9(8) . . ?
C63 C61 C64 111.1(9) . . ?
C64 C61 C60 110.9(8) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 H65 118.9 . . ?
C60 C65 C67 122.1(7) . . ?
C67 C65 H65 118.9 . . ?
C58 C66 H66 119.1 . . ?
C58 C66 C67 121.9(6) . . ?
C67 C66 H66 119.1 . . ?
C65 C67 C66 117.0(7) . . ?
C65 C67 C68 122.2(7) . . ?
C66 C67 C68 120.7(6) . . ?
C69 C68 C67 118.9(7) . . ?
C70 C68 C67 122.2(7) . . ?
C70 C68 C69 118.9(7) . . ?
C68 C69 H69 119.8 . . ?
C68 C69 C71 120.5(7) . . ?
C71 C69 H69 119.8 . . ?
C68 C70 H70 119.4 . . ?
C68 C70 C72 121.2(7) . . ?
C72 C70 H70 119.4 . . ?
C69 C71 H71 119.6 . . ?
C73 C71 C69 120.9(7) . . ?
C73 C71 H71 119.6 . . ?
C70 C72 H72 119.4 . . ?
C73 C72 C70 121.2(7) . . ?
C73 C72 H72 119.4 . . ?
C71 C73 C72 117.4(6) . . ?
C71 C73 C74 120.0(7) . . ?
C72 C73 C74 122.4(6) . . ?
C75 C74 C73 119.6(7) . . ?
C75 C74 C76 120.0(7) . . ?
C76 C74 C73 120.5(7) . . ?
C74 C75 H75 118.5 . . ?
C74 C75 C79 123.0(7) . . ?
C79 C75 H75 118.5 . . ?
C74 C76 H76 120.3 . . ?
C74 C76 C77 119.4(7) . . ?
C77 C76 H76 120.3 . . ?
C76 C77 C84 121.4(7) . . ?
C78 C77 C76 119.4(7) . . ?
C78 C77 C84 119.2(7) . . ?
C77 C78 H78 118.0 . . ?
C77 C78 C79 123.9(7) . . ?
C79 C78 H78 118.0 . . ?
C75 C79 C80 122.9(7) . . ?
C78 C79 C75 114.3(6) . . ?
C78 C79 C80 122.8(6) . . ?
C79 C80 C82 108.4(7) . . ?
C79 C80 C83 111.3(7) . . ?
C83 C80 C82 99.1(9) . . ?
C81 C80 C79 112.8(7) . . ?
C81 C80 C82 115.3(11) . . ?
C81 C80 C83 109.3(10) . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O3 C84 N2 121.7(7) . . ?
O3 C84 C77 119.5(7) . . ?
N2 C84 C77 118.8(7) . . ?
C86 C85 N1 115.2(7) . . ?
C86 C85 C87 124.1(8) . . ?
C87 C85 N1 120.7(8) . . ?
C85 C86 H86 120.9 . . ?
C85 C86 C89 118.3(7) . . ?
C89 C86 H86 120.9 . . ?
C85 C87 H87 122.2 . . ?
C88 C87 C85 115.5(8) . . ?
C88 C87 H87 122.2 . . ?
C87 C88 H88 118.7 . . ?
C90 C88 C87 122.6(7) . . ?
C90 C88 H88 118.7 . . ?
C86 C89 C92 127.9(7) . . ?
C90 C89 C86 119.0(7) . . ?
C90 C89 C92 113.0(7) . . ?
C88 C90 C89 120.5(7) . . ?
C88 C90 C91 125.8(7) . . ?
C89 C90 C91 113.7(7) . . ?
C90 C91 C95 104.7(6) . . ?
C90 C91 C101 108.8(6) . . ?
C101 C91 C95 101.9(6) . . ?
C89 C92 C93 113.6(6) . . ?
C94 C92 C89 104.6(5) . . ?
C94 C92 C93 110.9(6) . . ?
C94 C92 C100 105.8(5) . . ?
C100 C92 C89 108.6(6) . . ?
C100 C92 C93 112.8(6) . . ?
O7A C93 O7B 108.4(11) . . ?
O7A C93 O7C 109.0(11) . . ?
O7A C93 C92 115.0(9) . . ?
O7B C93 C92 112.5(9) . . ?
O7C C93 O7B 100.1(11) . . ?
O7C C93 C92 110.8(9) . . ?
C95 C94 C92 111.4(7) . . ?
C96 C94 C92 130.3(7) . . ?
C96 C94 C95 118.3(7) . . ?
C94 C95 C91 113.1(7) . . ?
C97 C95 C91 127.0(7) . . ?
C97 C95 C94 119.9(8) . . ?
C94 C96 H96 119.6 . . ?
C94 C96 C98 120.8(8) . . ?
C98 C96 H96 119.6 . . ?
C95 C97 H97 120.2 . . ?
C95 C97 C99 119.5(8) . . ?
C99 C97 H97 120.2 . . ?
C96 C98 N5 113.1(8) . . ?
C99 C98 N5 127.1(8) . . ?
C99 C98 C96 119.7(8) . . ?
C97 C99 H99 119.1 . . ?
C98 C99 C97 121.8(8) . . ?
C98 C99 H99 119.1 . . ?
C101 C100 C92 112.2(6) . . ?
C101 C100 C102 119.4(7) . . ?
C102 C100 C92 128.4(7) . . ?
C100 C101 C91 114.2(7) . . ?
C103 C101 C91 124.4(7) . . ?
C103 C101 C100 121.3(7) . . ?
C100 C102 H102 120.9 . . ?
C104 C102 C100 118.2(7) . . ?
C104 C102 H102 120.9 . . ?
C101 C103 H103 121.0 . . ?
C105 C103 C101 118.1(7) . . ?
C105 C103 H103 121.0 . . ?
C102 C104 N6 121.2(7) . . ?
C102 C104 C105 121.7(7) . . ?
C105 C104 N6 117.0(6) . . ?
C103 C105 C104 121.3(7) . . ?
C103 C105 H105 119.4 . . ?
C104 C105 H105 119.4 . . ?
C107 C106 N4 117.5(9) . . ?
C108 C106 N4 118.6(9) . . ?
C108 C106 C107 124.0(8) . . ?
C106 C107 H107 121.8 . . ?
C106 C107 C109 116.4(8) . . ?
C109 C107 H107 121.8 . . ?
C106 C108 H108 120.4 . . ?
C106 C108 C110 119.2(8) . . ?
C110 C108 H108 120.4 . . ?
C107 C109 H109 119.5 . . ?
C111 C109 C107 120.9(8) . . ?
C111 C109 H109 119.5 . . ?
C108 C110 C111 120.3(7) . . ?
C108 C110 C113 129.0(7) . . ?
C111 C110 C113 110.4(6) . . ?
C109 C111 C110 119.1(7) . . ?
C109 C111 C112 125.6(7) . . ?
C110 C111 C112 115.3(6) . . ?
C111 C112 C115 105.5(5) . . ?
C111 C112 C121 103.9(6) . . ?
C115 C112 C121 105.7(6) . . ?
C110 C113 C114 114.0(6) . . ?
C116 C113 C110 103.9(6) . . ?
C116 C113 C114 115.2(6) . . ?
C116 C113 C122 105.6(6) . . ?
C122 C113 C110 105.0(6) . . ?
C122 C113 C114 112.2(6) . . ?
O8 C114 O9 126.8(16) . . ?
O8 C114 C113 125.4(13) . . ?
O9 C114 C113 107.8(9) . . ?
C116 C115 C112 114.2(7) . . ?
C116 C115 C117 119.8(7) . . ?
C117 C115 C112 125.9(7) . . ?
C115 C116 C113 114.3(6) . . ?
C115 C116 C118 119.9(7) . . ?
C118 C116 C113 125.8(7) . . ?
C115 C117 H117 119.0 . . ?
C119 C117 C115 121.9(7) . . ?
C119 C117 H117 119.0 . . ?
C116 C118 H118 120.0 . . ?
C116 C118 C120 120.1(7) . . ?
C120 C118 H118 120.0 . . ?
C117 C119 H119 120.3 . . ?
C117 C119 C120 119.3(7) . . ?
C120 C119 H119 120.3 . . ?
N2 C120 C118 117.4(7) . . ?
N2 C120 C119 123.8(7) . . ?
C119 C120 C118 118.7(7) . . ?
C122 C121 C112 114.3(6) . . ?
C123 C121 C112 124.4(7) . . ?
C123 C121 C122 121.4(7) . . ?
C121 C122 C113 113.8(6) . . ?
C121 C122 C124 118.9(6) . . ?
C124 C122 C113 127.3(7) . . ?
C121 C123 H123 119.3 . . ?
C121 C123 C125 121.4(7) . . ?
C125 C123 H123 119.3 . . ?
C122 C124 H124 119.3 . . ?
C122 C124 C126 121.5(7) . . ?
C126 C124 H124 119.3 . . ?
C123 C125 H125 120.7 . . ?
C126 C125 C123 118.5(7) . . ?
C126 C125 H125 120.7 . . ?
N3 C126 C124 119.2(7) . . ?
C125 C126 N3 122.4(7) . . ?
C125 C126 C124 118.3(7) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C219 O16 H16A 109.5 . . ?
C240 O19 H19A 109.5 . . ?
C182 N7 H7 116.9 . . ?
C182 N7 C252 126.1(6) . . ?
C252 N7 H7 116.9 . . ?
C210 N8 H8 115.6 . . ?
C210 N8 C232 128.8(8) . . ?
C232 N8 H8 115.6 . . ?
C148 N9 H9B 116.4 . . ?
C148 N9 C246 127.2(7) . . ?
C246 N9 H9B 116.4 . . ?
C155 N10 H10A 117.6 . . ?
C155 N10 C224 124.8(6) . . ?
C224 N10 H10A 117.6 . . ?
C183 N11 H11 115.1 . . ?
C183 N11 C230 129.9(8) . . ?
C230 N11 H11 115.1 . . ?
C127 N12 H12 116.4 . . ?
C127 N12 C211 127.2(7) . . ?
C211 N12 H12 116.4 . . ?
O13 C127 N12 120.0(7) . . ?
O13 C127 C128 123.3(8) . . ?
N12 C127 C128 116.6(8) . . ?
C129 C128 C127 114.2(8) . . ?
C135 C128 C127 124.5(8) . . ?
C135 C128 C129 121.1(7) . . ?
C130 C129 C128 117.9(8) . . ?
C129 C130 C131 121.4(8) . . ?
C136 C130 C129 118.7(8) . . ?
C136 C130 C131 119.9(8) . . ?
C130 C131 C132 110.8(8) . . ?
C130 C131 C133 108.6(8) . . ?
C130 C131 C134 112.4(7) . . ?
C133 C131 C132 107.4(9) . . ?
C134 C131 C132 109.2(9) . . ?
C134 C131 C133 108.3(9) . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C133 H13D 109.5 . . ?
C131 C133 H13E 109.5 . . ?
C131 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C131 C134 H13G 109.5 . . ?
C131 C134 H13H 109.5 . . ?
C131 C134 H13I 109.5 . . ?
H13G C134 H13H 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C137 C135 C128 117.6(8) . . ?
C137 C136 C130 122.2(8) . . ?
C135 C137 C138 117.8(9) . . ?
C136 C137 C135 122.4(8) . . ?
C136 C137 C138 119.8(9) . . ?
C139 C138 C137 121.1(8) . . ?
C139 C138 C140 116.4(10) . . ?
C140 C138 C137 122.3(9) . . ?
C138 C139 H139 119.5 . . ?
C138 C139 C141 121.0(9) . . ?
C141 C139 H139 119.5 . . ?
C138 C140 H140 121.2 . . ?
C142 C140 C138 117.6(11) . . ?
C142 C140 H140 121.2 . . ?
C139 C141 H141 121.0 . . ?
C143 C141 C139 118.0(10) . . ?
C143 C141 H141 121.0 . . ?
C140 C142 H142 117.3 . . ?
C143 C142 C140 125.4(12) . . ?
C143 C142 H142 117.3 . . ?
C141 C143 C144 116.3(9) . . ?
C142 C143 C141 121.0(10) . . ?
C142 C143 C144 122.3(9) . . ?
C145 C144 C143 119.2(8) . . ?
C146 C144 C143 120.5(8) . . ?
C146 C144 C145 120.3(9) . . ?
C144 C145 C150 118.1(9) . . ?
C144 C146 C147 120.3(8) . . ?
C146 C147 C148 122.8(8) . . ?
C146 C147 C149 121.4(8) . . ?
C149 C147 C148 115.7(8) . . ?
O11 C148 N9 121.9(8) . . ?
O11 C148 C147 122.3(8) . . ?
N9 C148 C147 115.6(8) . . ?
C150 C149 C147 120.3(9) . . ?
C145 C150 C151 118.5(9) . . ?
C149 C150 C145 119.4(8) . . ?
C149 C150 C151 122.1(10) . . ?
C150 C151 C154 107.8(10) . . ?
C152 C151 C150 111.5(9) . . ?
C152 C151 C154 105.2(12) . . ?
C153 C151 C150 109.5(11) . . ?
C153 C151 C152 110.2(12) . . ?
C153 C151 C154 112.7(11) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15B 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15E 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
C151 C154 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
H15G C154 H15H 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
O14 C155 N10 122.3(7) . . ?
O14 C155 C156 120.3(7) . . ?
N10 C155 C156 117.4(8) . . ?
C157 C156 C155 115.8(7) . . ?
C157 C156 C163 120.3(7) . . ?
C163 C156 C155 123.9(7) . . ?
C156 C157 H157 118.9 . . ?
C156 C157 C158 122.2(7) . . ?
C158 C157 H157 118.9 . . ?
C157 C158 C159 123.5(7) . . ?
C157 C158 C164 115.6(7) . . ?
C164 C158 C159 120.8(7) . . ?
C158 C159 C161 110.0(6) . . ?
C160 C159 C158 108.1(7) . . ?
C160 C159 C161 110.2(7) . . ?
C162 C159 C158 112.0(6) . . ?
C162 C159 C160 109.1(7) . . ?
C162 C159 C161 107.4(7) . . ?
C159 C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
C159 C160 H16D 109.5 . . ?
H16B C160 H16C 109.5 . . ?
H16B C160 H16D 109.5 . . ?
H16C C160 H16D 109.5 . . ?
C159 C161 H16E 109.5 . . ?
C159 C161 H16F 109.5 . . ?
C159 C161 H16G 109.5 . . ?
H16E C161 H16F 109.5 . . ?
H16E C161 H16G 109.5 . . ?
H16F C161 H16G 109.5 . . ?
C159 C162 H16H 109.5 . . ?
C159 C162 H16I 109.5 . . ?
C159 C162 H16J 109.5 . . ?
H16H C162 H16I 109.5 . . ?
H16H C162 H16J 109.5 . . ?
H16I C162 H16J 109.5 . . ?
C156 C163 H163 120.5 . . ?
C165 C163 C156 119.0(7) . . ?
C165 C163 H163 120.5 . . ?
C158 C164 H164 117.8 . . ?
C165 C164 C158 124.4(7) . . ?
C165 C164 H164 117.8 . . ?
C163 C165 C166 118.7(7) . . ?
C164 C165 C163 118.5(7) . . ?
C164 C165 C166 122.7(7) . . ?
C167 C166 C165 121.4(7) . . ?
C168 C166 C165 122.9(8) . . ?
C168 C166 C167 115.7(8) . . ?
C166 C167 H167 119.2 . . ?
C169 C167 C166 121.6(8) . . ?
C169 C167 H167 119.2 . . ?
C166 C168 H168 120.4 . . ?
C170 C168 C166 119.2(8) . . ?
C170 C168 H168 120.4 . . ?
C167 C169 H169 117.7 . . ?
C167 C169 C171 124.6(8) . . ?
C171 C169 H169 117.7 . . ?
C168 C170 H170 118.3 . . ?
C168 C170 C171 123.4(8) . . ?
C171 C170 H170 118.3 . . ?
C169 C171 C170 115.3(8) . . ?
C169 C171 C172 123.9(7) . . ?
C170 C171 C172 120.4(7) . . ?
C173 C172 C171 118.0(6) . . ?
C174 C172 C171 124.8(7) . . ?
C174 C172 C173 117.2(7) . . ?
C172 C173 H173 119.6 . . ?
C175 C173 C172 120.8(7) . . ?
C175 C173 H173 119.6 . . ?
C172 C174 H174 117.1 . . ?
C172 C174 C176 125.8(7) . . ?
C176 C174 H174 117.1 . . ?
C173 C175 C177 118.5(7) . . ?
C173 C175 C182 115.2(6) . . ?
C177 C175 C182 126.3(7) . . ?
C174 C176 C177 115.4(6) . . ?
C174 C176 C178 123.7(6) . . ?
C177 C176 C178 120.8(7) . . ?
C175 C177 H177 118.9 . . ?
C176 C177 C175 122.2(7) . . ?
C176 C177 H177 118.9 . . ?
C176 C178 C179 112.1(7) . . ?
C180 C178 C176 110.0(6) . . ?
C180 C178 C179 103.6(9) . . ?
C181 C178 C176 113.2(7) . . ?
C181 C178 C179 109.2(8) . . ?
C181 C178 C180 108.1(9) . . ?
C178 C179 H17A 109.5 . . ?
C178 C179 H17B 109.5 . . ?
C178 C179 H17C 109.5 . . ?
H17A C179 H17B 109.5 . . ?
H17A C179 H17C 109.5 . . ?
H17B C179 H17C 109.5 . . ?
C178 C180 H18A 109.5 . . ?
C178 C180 H18B 109.5 . . ?
C178 C180 H18C 109.5 . . ?
H18A C180 H18B 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C178 C181 H18D 109.5 . . ?
C178 C181 H18E 109.5 . . ?
C178 C181 H18F 109.5 . . ?
H18D C181 H18E 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
O12 C182 N7 121.9(7) . . ?
O12 C182 C175 121.5(7) . . ?
N7 C182 C175 116.5(7) . . ?
O15 C183 N11 124.0(9) . . ?
O15 C183 C184 115.0(11) . . ?
N11 C183 C184 120.9(10) . . ?
C185 C184 C183 119.3(10) . . ?
C191 C184 C183 119.8(9) . . ?
C191 C184 C185 120.8(9) . . ?
C184 C185 H185 118.0 . . ?
C184 C185 C186 124.0(10) . . ?
C186 C185 H185 118.0 . . ?
C185 C186 C187 122.9(9) . . ?
C192 C186 C185 113.6(8) . . ?
C192 C186 C187 123.1(8) . . ?
C186 C187 C189 109.4(7) . . ?
C186 C187 C190 108.0(7) . . ?
C188 C187 C186 111.0(7) . . ?
C188 C187 C189 111.5(8) . . ?
C188 C187 C190 107.1(8) . . ?
C189 C187 C190 109.8(8) . . ?
C187 C188 H18G 109.5 . . ?
C187 C188 H18H 109.5 . . ?
C187 C188 H18I 109.5 . . ?
H18G C188 H18H 109.5 . . ?
H18G C188 H18I 109.5 . . ?
H18H C188 H18I 109.5 . . ?
C187 C189 H18J 109.5 . . ?
C187 C189 H18K 109.5 . . ?
C187 C189 H18L 109.5 . . ?
H18J C189 H18K 109.5 . . ?
H18J C189 H18L 109.5 . . ?
H18K C189 H18L 109.5 . . ?
C187 C190 H19B 109.5 . . ?
C187 C190 H19C 109.5 . . ?
C187 C190 H19D 109.5 . . ?
H19B C190 H19C 109.5 . . ?
H19B C190 H19D 109.5 . . ?
H19C C190 H19D 109.5 . . ?
C184 C191 H191 120.4 . . ?
C184 C191 C193 119.1(9) . . ?
C193 C191 H191 120.4 . . ?
C186 C192 H192 118.1 . . ?
C186 C192 C193 123.9(8) . . ?
C193 C192 H192 118.1 . . ?
C191 C193 C192 118.5(9) . . ?
C191 C193 C194 119.4(9) . . ?
C192 C193 C194 122.0(8) . . ?
C196 C194 C193 127.1(11) . . ?
C196 C194 C199 107.9(13) . . ?
C199 C194 C193 124.8(11) . . ?
C197 C195 C198 102.6(12) . . ?
C197 C195 C200 126.5(11) . . ?
C198 C195 C200 127.4(10) . . ?
C194 C196 H196 117.9 . . ?
C194 C196 C197 124.2(14) . . ?
C197 C196 H196 117.9 . . ?
C195 C197 C196 128.9(14) . . ?
C195 C197 H197 115.5 . . ?
C196 C197 H197 115.5 . . ?
C195 C198 H198 117.3 . . ?
C195 C198 C199 125.3(15) . . ?
C199 C198 H198 117.3 . . ?
C194 C199 C198 124.7(14) . . ?
C194 C199 H199 117.6 . . ?
C198 C199 H199 117.6 . . ?
C201 C200 C195 115.6(9) . . ?
C201 C200 C202 120.9(9) . . ?
C202 C200 C195 123.0(8) . . ?
C200 C201 H201 120.7 . . ?
C203 C201 C200 118.6(10) . . ?
C203 C201 H201 120.7 . . ?
C200 C202 H202 118.8 . . ?
C204 C202 C200 122.4(8) . . ?
C204 C202 H202 118.8 . . ?
C201 C203 C205 120.9(10) . . ?
C201 C203 C210 117.8(10) . . ?
C205 C203 C210 120.9(11) . . ?
C202 C204 C205 115.2(8) . . ?
C202 C204 C206 122.1(8) . . ?
C205 C204 C206 122.5(9) . . ?
C203 C205 C204 121.9(9) . . ?
C203 C205 H205 119.0 . . ?
C204 C205 H205 119.0 . . ?
C204 C206 C207 109.9(7) . . ?
C204 C206 C208 110.3(7) . . ?
C208 C206 C207 107.6(7) . . ?
C209 C206 C204 113.1(7) . . ?
C209 C206 C207 108.4(8) . . ?
C209 C206 C208 107.3(8) . . ?
C206 C207 H20A 109.5 . . ?
C206 C207 H20B 109.5 . . ?
C206 C207 H20C 109.5 . . ?
H20A C207 H20B 109.5 . . ?
H20A C207 H20C 109.5 . . ?
H20B C207 H20C 109.5 . . ?
C206 C208 H20D 109.5 . . ?
C206 C208 H20E 109.5 . . ?
C206 C208 H20F 109.5 . . ?
H20D C208 H20E 109.5 . . ?
H20D C208 H20F 109.5 . . ?
H20E C208 H20F 109.5 . . ?
C206 C209 H20G 109.5 . . ?
C206 C209 H20H 109.5 . . ?
C206 C209 H20I 109.5 . . ?
H20G C209 H20H 109.5 . . ?
H20G C209 H20I 109.5 . . ?
H20H C209 H20I 109.5 . . ?
O10 C210 C203 115.3(11) . . ?
N8 C210 O10 123.9(10) . . ?
N8 C210 C203 120.7(10) . . ?
N12 C211 C212 118.5(7) . . ?
C213 C211 N12 121.8(7) . . ?
C213 C211 C212 119.7(7) . . ?
C211 C212 H212 120.6 . . ?
C211 C212 C214 118.8(7) . . ?
C214 C212 H212 120.6 . . ?
C211 C213 H213 119.6 . . ?
C215 C213 C211 120.8(6) . . ?
C215 C213 H213 119.6 . . ?
C212 C214 C218 125.8(6) . . ?
C216 C214 C212 121.8(6) . . ?
C216 C214 C218 112.4(6) . . ?
C213 C215 H215 119.4 . . ?
C213 C215 C216 121.1(6) . . ?
C216 C215 H215 119.4 . . ?
C214 C216 C215 117.7(7) . . ?
C214 C216 C217 115.6(6) . . ?
C215 C216 C217 126.7(6) . . ?
C216 C217 C221 105.2(6) . . ?
C216 C217 C227 107.7(6) . . ?
C227 C217 C221 105.9(5) . . ?
C214 C218 C220 103.6(5) . . ?
C219 C218 C214 117.3(6) . . ?
C219 C218 C220 112.3(6) . . ?
C219 C218 C226 112.5(6) . . ?
C226 C218 C214 106.0(5) . . ?
C226 C218 C220 103.9(5) . . ?
O16 C219 C218 116.2(8) . . ?
O17 C219 O16 114.7(9) . . ?
O17 C219 C218 121.3(9) . . ?
C221 C220 C218 111.4(6) . . ?
C222 C220 C218 127.8(6) . . ?
C222 C220 C221 120.8(7) . . ?
C220 C221 C217 114.0(6) . . ?
C223 C221 C217 127.1(6) . . ?
C223 C221 C220 118.9(6) . . ?
C220 C222 H222 120.3 . . ?
C220 C222 C224 119.5(6) . . ?
C224 C222 H222 120.3 . . ?
C221 C223 H223 119.1 . . ?
C221 C223 C225 121.9(7) . . ?
C225 C223 H223 119.1 . . ?
C222 C224 N10 117.2(6) . . ?
C225 C224 N10 123.4(6) . . ?
C225 C224 C222 119.4(6) . . ?
C223 C225 C224 119.5(7) . . ?
C223 C225 H225 120.3 . . ?
C224 C225 H225 120.3 . . ?
C227 C226 C218 112.8(6) . . ?
C228 C226 C218 128.5(6) . . ?
C228 C226 C227 118.7(7) . . ?
C226 C227 C217 113.5(7) . . ?
C229 C227 C217 125.9(7) . . ?
C229 C227 C226 120.6(7) . . ?
C226 C228 H228 119.3 . . ?
C230 C228 C226 121.5(7) . . ?
C230 C228 H228 119.3 . . ?
C227 C229 H229 120.0 . . ?
C227 C229 C231 120.1(7) . . ?
C231 C229 H229 120.0 . . ?
C228 C230 N11 118.6(8) . . ?
C228 C230 C231 120.7(8) . . ?
C231 C230 N11 120.6(8) . . ?
C229 C231 H231 120.8 . . ?
C230 C231 C229 118.5(7) . . ?
C230 C231 H231 120.8 . . ?
N8 C232 C234 118.7(8) . . ?
C233 C232 N8 120.2(8) . . ?
C233 C232 C234 121.0(7) . . ?
C232 C233 H233 120.1 . . ?
C235 C233 C232 119.8(8) . . ?
C235 C233 H233 120.1 . . ?
C232 C234 H234 121.5 . . ?
C237 C234 C232 117.1(7) . . ?
C237 C234 H234 121.5 . . ?
C233 C235 H235 118.5 . . ?
C233 C235 C236 123.0(8) . . ?
C236 C235 H235 118.5 . . ?
C235 C236 C238 128.4(7) . . ?
C237 C236 C235 116.3(7) . . ?
C237 C236 C238 115.2(7) . . ?
C234 C237 C236 122.6(7) . . ?
C234 C237 C239 126.3(7) . . ?
C236 C237 C239 111.1(6) . . ?
C236 C238 C241 103.9(6) . . ?
C236 C238 C247 105.0(6) . . ?
C241 C238 C247 105.8(6) . . ?
C237 C239 C240 117.1(6) . . ?
C242 C239 C237 103.6(6) . . ?
C242 C239 C240 112.3(6) . . ?
C242 C239 C248 105.3(6) . . ?
C248 C239 C237 105.0(5) . . ?
C248 C239 C240 112.5(6) . . ?
O18 C240 O19 123.8(10) . . ?
O18 C240 C239 125.4(10) . . ?
O19 C240 C239 109.1(7) . . ?
C242 C241 C238 115.3(7) . . ?
C242 C241 C243 119.9(7) . . ?
C243 C241 C238 124.8(7) . . ?
C241 C242 C239 113.2(6) . . ?
C241 C242 C244 120.8(7) . . ?
C244 C242 C239 125.7(7) . . ?
C241 C243 H243 119.5 . . ?
C245 C243 C241 120.9(7) . . ?
C245 C243 H243 119.5 . . ?
C242 C244 H244 120.8 . . ?
C246 C244 C242 118.3(7) . . ?
C246 C244 H244 120.8 . . ?
C243 C245 H245 121.6 . . ?
C243 C245 C246 116.9(7) . . ?
C246 C245 H245 121.6 . . ?
C244 C246 N9 114.8(7) . . ?
C244 C246 C245 122.6(7) . . ?
C245 C246 N9 122.5(7) . . ?
C248 C247 C238 113.3(6) . . ?
C248 C247 C249 119.7(7) . . ?
C249 C247 C238 126.5(7) . . ?
C247 C248 C239 114.9(6) . . ?
C247 C248 C250 121.1(6) . . ?
C250 C248 C239 124.0(6) . . ?
C247 C249 H249 119.9 . . ?
C251 C249 C247 120.2(7) . . ?
C251 C249 H249 119.9 . . ?
C248 C250 H250 121.4 . . ?
C252 C250 C248 117.1(7) . . ?
C252 C250 H250 121.4 . . ?
C249 C251 H251 120.1 . . ?
C249 C251 C252 119.7(6) . . ?
C252 C251 H251 120.1 . . ?
C250 C252 N7 121.3(7) . . ?
C250 C252 C251 121.9(7) . . ?
C251 C252 N7 116.8(6) . . ?
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
O1 C56 1.245(13) . ?
O2 C28 1.204(9) . ?
O3 C84 1.241(8) . ?
O4 C57 1.233(10) . ?
O5 C1 1.250(9) . ?
O6 C29 1.322(11) . ?
O7A C93 1.178(11) . ?
O7B C93 1.220(16) . ?
O7C C93 1.216(14) . ?
O8 C114 0.907(10) . ?
O9 H9 0.8400 . ?
O9 C114 1.350(12) . ?
N1 H1 0.8800 . ?
N1 C57 1.372(10) . ?
N1 C85 1.435(10) . ?
N2 H2 0.8800 . ?
N2 C84 1.348(9) . ?
N2 C120 1.396(9) . ?
N3 H3 0.8800 . ?
N3 C28 1.354(10) . ?
N3 C126 1.407(9) . ?
N4 H4 0.8800 . ?
N4 C56 1.232(13) . ?
N4 C106 1.435(10) . ?
N5 H5 0.8800 . ?
N5 C29 1.260(12) . ?
N5 C98 1.437(11) . ?
N6 H6 0.8800 . ?
N6 C1 1.314(9) . ?
N6 C104 1.446(9) . ?
C1 C2 1.531(10) . ?
C2 C3 1.369(10) . ?
C2 C9 1.352(10) . ?
C3 H3A 0.9500 . ?
C3 C4 1.401(9) . ?
C4 C5 1.520(9) . ?
C4 C10 1.410(10) . ?
C5 C6 1.517(9) . ?
C5 C7 1.489(9) . ?
C5 C8 1.517(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9500 . ?
C9 C11 1.395(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(9) . ?
C11 C12 1.467(10) . ?
C12 C13 1.414(11) . ?
C12 C14 1.407(10) . ?
C13 H13 0.9500 . ?
C13 C15 1.381(11) . ?
C14 H14 0.9500 . ?
C14 C16 1.357(10) . ?
C15 H15 0.9500 . ?
C15 C17 1.413(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(11) . ?
C17 C18 1.450(11) . ?
C18 C19 1.377(11) . ?
C18 C20 1.376(11) . ?
C19 H19 0.9500 . ?
C19 C21 1.378(11) . ?
C20 H20 0.9500 . ?
C20 C23 1.397(11) . ?
C21 C22 1.370(10) . ?
C21 C28 1.527(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.406(11) . ?
C23 C24 1.520(9) . ?
C24 C25 1.520(10) . ?
C24 C26 1.514(10) . ?
C24 C27 1.524(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.473(13) . ?
C30 C31 1.397(12) . ?
C30 C33 1.409(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(12) . ?
C32 C34 1.420(11) . ?
C32 C40 1.462(12) . ?
C33 H33 0.9500 . ?
C33 C35 1.471(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.363(11) . ?
C35 C36 1.512(9) . ?
C36 C37 1.551(10) . ?
C36 C38 1.488(9) . ?
C36 C39 1.549(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.379(12) . ?
C40 C42 1.423(12) . ?
C41 H41 0.9500 . ?
C41 C43 1.371(12) . ?
C42 H42 0.9500 . ?
C42 C44 1.364(12) . ?
C43 H43 0.9500 . ?
C43 C45 1.389(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.397(12) . ?
C45 C46 1.503(12) . ?
C46 C47 1.393(12) . ?
C46 C50 1.365(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.350(12) . ?
C48 C49 1.378(14) . ?
C48 C56 1.537(17) . ?
C49 H49 0.9500 . ?
C49 C51 1.432(14) . ?
C50 H50 0.9500 . ?
C50 C51 1.409(14) . ?
C51 C52 1.563(12) . ?
C52 C53 1.507(14) . ?
C52 C54 1.516(13) . ?
C52 C55 1.519(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 C58 1.505(11) . ?
C58 C59 1.414(10) . ?
C58 C66 1.333(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.395(11) . ?
C60 C61 1.520(10) . ?
C60 C65 1.376(11) . ?
C61 C62 1.497(11) . ?
C61 C63 1.503(11) . ?
C61 C64 1.513(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C67 1.405(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.415(10) . ?
C67 C68 1.520(10) . ?
C68 C69 1.368(10) . ?
C68 C70 1.346(9) . ?
C69 H69 0.9500 . ?
C69 C71 1.395(9) . ?
C70 H70 0.9500 . ?
C70 C72 1.381(10) . ?
C71 H71 0.9500 . ?
C71 C73 1.370(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.380(10) . ?
C73 C74 1.507(10) . ?
C74 C75 1.367(9) . ?
C74 C76 1.384(9) . ?
C75 H75 0.9500 . ?
C75 C79 1.432(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.409(9) . ?
C77 C78 1.363(9) . ?
C77 C84 1.515(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.406(9) . ?
C79 C80 1.486(9) . ?
C80 C82 1.549(11) . ?
C80 C83 1.497(10) . ?
C80 C81 1.448(12) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 C86 1.381(11) . ?
C85 C87 1.407(11) . ?
C86 H86 0.9500 . ?
C86 C89 1.419(10) . ?
C87 H87 0.9500 . ?
C87 C88 1.399(11) . ?
C88 H88 0.9500 . ?
C88 C90 1.381(10) . ?
C89 C90 1.397(10) . ?
C89 C92 1.511(10) . ?
C90 C91 1.495(11) . ?
C91 C95 1.534(11) . ?
C91 C101 1.522(10) . ?
C92 C93 1.655(11) . ?
C92 C94 1.510(10) . ?
C92 C100 1.511(9) . ?
C94 C95 1.435(10) . ?
C94 C96 1.375(10) . ?
C95 C97 1.392(10) . ?
C96 H96 0.9500 . ?
C96 C98 1.430(11) . ?
C97 H97 0.9500 . ?
C97 C99 1.397(11) . ?
C98 C99 1.333(11) . ?
C99 H99 0.9500 . ?
C100 C101 1.394(10) . ?
C100 C102 1.408(9) . ?
C101 C103 1.390(10) . ?
C102 H102 0.9500 . ?
C102 C104 1.367(10) . ?
C103 H103 0.9500 . ?
C103 C105 1.365(10) . ?
C104 C105 1.380(10) . ?
C105 H105 0.9500 . ?
C106 C107 1.395(12) . ?
C106 C108 1.356(11) . ?
C107 H107 0.9500 . ?
C107 C109 1.450(11) . ?
C108 H108 0.9500 . ?
C108 C110 1.386(10) . ?
C109 H109 0.9500 . ?
C109 C111 1.369(10) . ?
C110 C111 1.437(10) . ?
C110 C113 1.573(11) . ?
C111 C112 1.501(10) . ?
C112 C115 1.520(10) . ?
C112 C121 1.529(10) . ?
C113 C114 1.609(14) . ?
C113 C116 1.525(10) . ?
C113 C122 1.536(10) . ?
C115 C116 1.381(9) . ?
C115 C117 1.385(10) . ?
C116 C118 1.387(10) . ?
C117 H117 0.9500 . ?
C117 C119 1.370(10) . ?
C118 H118 0.9500 . ?
C118 C120 1.426(10) . ?
C119 H119 0.9500 . ?
C119 C120 1.404(10) . ?
C121 C122 1.382(9) . ?
C121 C123 1.347(10) . ?
C122 C124 1.390(10) . ?
C123 H123 0.9500 . ?
C123 C125 1.426(10) . ?
C124 H124 0.9500 . ?
C124 C126 1.417(10) . ?
C125 H125 0.9500 . ?
C125 C126 1.402(10) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O10 C210 1.286(12) . ?
O11 C148 1.233(9) . ?
O12 C182 1.225(8) . ?
O13 C127 1.208(9) . ?
O14 C155 1.188(9) . ?
O15 C183 1.277(11) . ?
O16 H16A 0.8400 . ?
O16 C219 1.242(10) . ?
O17 C219 1.163(10) . ?
O18 C240 1.060(9) . ?
O19 H19A 0.8400 . ?
O19 C240 1.307(10) . ?
N7 H7 0.8800 . ?
N7 C182 1.346(9) . ?
N7 C252 1.452(9) . ?
N8 H8 0.8800 . ?
N8 C210 1.267(13) . ?
N8 C232 1.393(10) . ?
N9 H9B 0.8800 . ?
N9 C148 1.353(10) . ?
N9 C246 1.459(10) . ?
N10 H10A 0.8800 . ?
N10 C155 1.384(9) . ?
N10 C224 1.437(8) . ?
N11 H11 0.8800 . ?
N11 C183 1.295(12) . ?
N11 C230 1.418(10) . ?
N12 H12 0.8800 . ?
N12 C127 1.373(10) . ?
N12 C211 1.389(9) . ?
C127 C128 1.486(11) . ?
C128 C129 1.446(11) . ?
C128 C135 1.423(11) . ?
C129 C130 1.417(11) . ?
C130 C131 1.524(10) . ?
C130 C136 1.406(12) . ?
C131 C132 1.553(10) . ?
C131 C133 1.533(10) . ?
C131 C134 1.527(10) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C135 C137 1.382(11) . ?
C136 C137 1.353(12) . ?
C137 C138 1.535(12) . ?
C138 C139 1.357(13) . ?
C138 C140 1.448(13) . ?
C139 H139 0.9500 . ?
C139 C141 1.443(14) . ?
C140 H140 0.9500 . ?
C140 C142 1.329(15) . ?
C141 H141 0.9500 . ?
C141 C143 1.318(12) . ?
C142 H142 0.9500 . ?
C142 C143 1.297(14) . ?
C143 C144 1.571(13) . ?
C144 C145 1.411(13) . ?
C144 C146 1.359(11) . ?
C145 C150 1.433(13) . ?
C146 C147 1.369(11) . ?
C147 C148 1.495(11) . ?
C147 C149 1.370(11) . ?
C149 C150 1.368(12) . ?
C150 C151 1.538(14) . ?
C151 C152 1.527(15) . ?
C151 C153 1.513(15) . ?
C151 C154 1.551(16) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C155 C156 1.507(10) . ?
C156 C157 1.369(10) . ?
C156 C163 1.422(10) . ?
C157 H157 0.9500 . ?
C157 C158 1.405(10) . ?
C158 C159 1.529(9) . ?
C158 C164 1.413(11) . ?
C159 C160 1.529(10) . ?
C159 C161 1.545(10) . ?
C159 C162 1.513(9) . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C160 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C161 H16G 0.9800 . ?
C162 H16H 0.9800 . ?
C162 H16I 0.9800 . ?
C162 H16J 0.9800 . ?
C163 H163 0.9500 . ?
C163 C165 1.406(10) . ?
C164 H164 0.9500 . ?
C164 C165 1.364(11) . ?
C165 C166 1.462(11) . ?
C166 C167 1.432(11) . ?
C166 C168 1.425(11) . ?
C167 H167 0.9500 . ?
C167 C169 1.310(11) . ?
C168 H168 0.9500 . ?
C168 C170 1.378(12) . ?
C169 H169 0.9500 . ?
C169 C171 1.375(10) . ?
C170 H170 0.9500 . ?
C170 C171 1.393(11) . ?
C171 C172 1.488(11) . ?
C172 C173 1.403(10) . ?
C172 C174 1.373(10) . ?
C173 H173 0.9500 . ?
C173 C175 1.388(10) . ?
C174 H174 0.9500 . ?
C174 C176 1.381(10) . ?
C175 C177 1.423(9) . ?
C175 C182 1.467(10) . ?
C176 C177 1.390(10) . ?
C176 C178 1.494(9) . ?
C177 H177 0.9500 . ?
C178 C179 1.501(11) . ?
C178 C180 1.479(10) . ?
C178 C181 1.443(10) . ?
C179 H17A 0.9800 . ?
C179 H17B 0.9800 . ?
C179 H17C 0.9800 . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C183 C184 1.533(13) . ?
C184 C185 1.363(12) . ?
C184 C191 1.344(12) . ?
C185 H185 0.9500 . ?
C185 C186 1.420(12) . ?
C186 C187 1.509(10) . ?
C186 C192 1.346(11) . ?
C187 C188 1.506(10) . ?
C187 C189 1.515(9) . ?
C187 C190 1.529(10) . ?
C188 H18G 0.9800 . ?
C188 H18H 0.9800 . ?
C188 H18I 0.9800 . ?
C189 H18J 0.9800 . ?
C189 H18K 0.9800 . ?
C189 H18L 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C190 H19D 0.9800 . ?
C191 H191 0.9500 . ?
C191 C193 1.384(12) . ?
C192 H192 0.9500 . ?
C192 C193 1.431(12) . ?
C193 C194 1.467(12) . ?
C194 C196 1.245(15) . ?
C194 C199 1.315(15) . ?
C195 C197 1.215(16) . ?
C195 C198 1.346(17) . ?
C195 C200 1.479(13) . ?
C196 H196 0.9500 . ?
C196 C197 1.41(2) . ?
C197 H197 0.9500 . ?
C198 H198 0.9500 . ?
C198 C199 1.363(17) . ?
C199 H199 0.9500 . ?
C200 C201 1.343(11) . ?
C200 C202 1.422(12) . ?
C201 H201 0.9500 . ?
C201 C203 1.339(13) . ?
C202 H202 0.9500 . ?
C202 C204 1.335(11) . ?
C203 C205 1.395(13) . ?
C203 C210 1.576(15) . ?
C204 C205 1.410(12) . ?
C204 C206 1.525(10) . ?
C205 H205 0.9500 . ?
C206 C207 1.551(10) . ?
C206 C208 1.548(10) . ?
C206 C209 1.523(10) . ?
C207 H20A 0.9800 . ?
C207 H20B 0.9800 . ?
C207 H20C 0.9800 . ?
C208 H20D 0.9800 . ?
C208 H20E 0.9800 . ?
C208 H20F 0.9800 . ?
C209 H20G 0.9800 . ?
C209 H20H 0.9800 . ?
C209 H20I 0.9800 . ?
C211 C212 1.395(9) . ?
C211 C213 1.390(10) . ?
C212 H212 0.9500 . ?
C212 C214 1.397(9) . ?
C213 H213 0.9500 . ?
C213 C215 1.351(9) . ?
C214 C216 1.379(9) . ?
C214 C218 1.572(9) . ?
C215 H215 0.9500 . ?
C215 C216 1.417(9) . ?
C216 C217 1.491(9) . ?
C217 C221 1.536(10) . ?
C217 C227 1.511(10) . ?
C218 C219 1.490(11) . ?
C218 C220 1.620(10) . ?
C218 C226 1.551(10) . ?
C220 C221 1.408(9) . ?
C220 C222 1.360(9) . ?
C221 C223 1.348(9) . ?
C222 H222 0.9500 . ?
C222 C224 1.409(9) . ?
C223 H223 0.9500 . ?
C223 C225 1.380(9) . ?
C224 C225 1.385(9) . ?
C225 H225 0.9500 . ?
C226 C227 1.421(9) . ?
C226 C228 1.372(10) . ?
C227 C229 1.373(10) . ?
C228 H228 0.9500 . ?
C228 C230 1.371(10) . ?
C229 H229 0.9500 . ?
C229 C231 1.412(10) . ?
C230 C231 1.403(10) . ?
C231 H231 0.9500 . ?
C232 C233 1.375(11) . ?
C232 C234 1.463(11) . ?
C233 H233 0.9500 . ?
C233 C235 1.338(10) . ?
C234 H234 0.9500 . ?
C234 C237 1.363(10) . ?
C235 H235 0.9500 . ?
C235 C236 1.429(10) . ?
C236 C237 1.427(10) . ?
C236 C238 1.500(10) . ?
C237 C239 1.541(10) . ?
C238 C241 1.515(10) . ?
C238 C247 1.515(10) . ?
C239 C240 1.564(11) . ?
C239 C242 1.533(10) . ?
C239 C248 1.538(9) . ?
C241 C242 1.371(10) . ?
C241 C243 1.416(11) . ?
C242 C244 1.395(9) . ?
C243 H243 0.9500 . ?
C243 C245 1.387(10) . ?
C244 H244 0.9500 . ?
C244 C246 1.388(10) . ?
C245 H245 0.9500 . ?
C245 C246 1.417(11) . ?
C247 C248 1.376(10) . ?
C247 C249 1.396(10) . ?
C248 C250 1.423(10) . ?
C249 H249 0.9500 . ?
C249 C251 1.371(10) . ?
C250 H250 0.9500 . ?
C250 C252 1.383(9) . ?
C251 H251 0.9500 . ?
C251 C252 1.396(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
O4 C57 C58 C59 11.5(12) . . . . ?
O4 C57 C58 C66 -166.7(9) . . . . ?
O5 C1 C2 C3 -165.9(7) . . . . ?
O5 C1 C2 C9 13.7(10) . . . . ?
O6 C29 C30 C31 153.1(9) . . . . ?
O6 C29 C30 C33 -28.3(13) . . . . ?
N1 C57 C58 C59 -169.7(7) . . . . ?
N1 C57 C58 C66 12.0(12) . . . . ?
N1 C85 C86 C89 179.2(6) . . . . ?
N1 C85 C87 C88 -179.8(7) . . . . ?
N4 C106 C107 C109 -178.7(7) . . . . ?
N4 C106 C108 C110 175.8(7) . . . . ?
N5 C29 C30 C31 -31.4(13) . . . . ?
N5 C29 C30 C33 147.2(9) . . . . ?
N5 C98 C99 C97 176.9(7) . . . . ?
N6 C1 C2 C3 16.0(10) . . . . ?
N6 C1 C2 C9 -164.4(7) . . . . ?
N6 C104 C105 C103 176.8(6) . . . . ?
C1 N6 C104 C102 -30.0(11) . . . . ?
C1 N6 C104 C105 152.1(7) . . . . ?
C1 C2 C3 C4 -177.8(6) . . . . ?
C1 C2 C9 C11 178.2(6) . . . . ?
C2 C3 C4 C5 179.2(7) . . . . ?
C2 C3 C4 C10 -1.6(10) . . . . ?
C2 C9 C11 C10 1.0(11) . . . . ?
C2 C9 C11 C12 -177.6(7) . . . . ?
C3 C2 C9 C11 -2.2(11) . . . . ?
C3 C4 C5 C6 107.1(9) . . . . ?
C3 C4 C5 C7 -128.8(9) . . . . ?
C3 C4 C5 C8 -10.1(10) . . . . ?
C3 C4 C10 C11 0.4(11) . . . . ?
C4 C10 C11 C9 -0.1(11) . . . . ?
C4 C10 C11 C12 178.6(7) . . . . ?
C5 C4 C10 C11 179.6(7) . . . . ?
C9 C2 C3 C4 2.6(11) . . . . ?
C9 C11 C12 C13 -38.1(11) . . . . ?
C9 C11 C12 C14 137.8(7) . . . . ?
C10 C4 C5 C6 -72.1(9) . . . . ?
C10 C4 C5 C7 52.0(10) . . . . ?
C10 C4 C5 C8 170.7(7) . . . . ?
C10 C11 C12 C13 143.3(8) . . . . ?
C10 C11 C12 C14 -40.8(10) . . . . ?
C11 C12 C13 C15 174.7(8) . . . . ?
C11 C12 C14 C16 -176.5(7) . . . . ?
C12 C13 C15 C17 1.8(13) . . . . ?
C12 C14 C16 C17 1.9(12) . . . . ?
C13 C12 C14 C16 -0.4(10) . . . . ?
C13 C15 C17 C16 -0.4(12) . . . . ?
C13 C15 C17 C18 -175.0(8) . . . . ?
C14 C12 C13 C15 -1.4(12) . . . . ?
C14 C16 C17 C15 -1.5(12) . . . . ?
C14 C16 C17 C18 172.8(8) . . . . ?
C15 C17 C18 C19 50.7(12) . . . . ?
C15 C17 C18 C20 -129.9(9) . . . . ?
C16 C17 C18 C19 -123.4(9) . . . . ?
C16 C17 C18 C20 56.1(13) . . . . ?
C17 C18 C19 C21 176.1(8) . . . . ?
C17 C18 C20 C23 178.1(8) . . . . ?
C18 C19 C21 C22 6.6(13) . . . . ?
C18 C19 C21 C28 -176.2(8) . . . . ?
C18 C20 C23 C22 4.4(13) . . . . ?
C18 C20 C23 C24 -172.4(8) . . . . ?
C19 C18 C20 C23 -2.4(13) . . . . ?
C19 C21 C22 C23 -4.3(12) . . . . ?
C19 C21 C28 O2 174.8(8) . . . . ?
C19 C21 C28 N3 -7.6(12) . . . . ?
C20 C18 C19 C21 -3.4(13) . . . . ?
C20 C23 C24 C25 69.8(11) . . . . ?
C20 C23 C24 C26 -48.4(12) . . . . ?
C20 C23 C24 C27 -171.0(8) . . . . ?
C21 C22 C23 C20 -0.9(12) . . . . ?
C21 C22 C23 C24 175.8(8) . . . . ?
C22 C21 C28 O2 -8.1(12) . . . . ?
C22 C21 C28 N3 169.6(7) . . . . ?
C22 C23 C24 C25 -106.8(10) . . . . ?
C22 C23 C24 C26 135.1(9) . . . . ?
C22 C23 C24 C27 12.5(12) . . . . ?
C28 N3 C126 C124 178.1(7) . . . . ?
C28 N3 C126 C125 1.7(11) . . . . ?
C28 C21 C22 C23 178.3(7) . . . . ?
C29 N5 C98 C96 -169.0(8) . . . . ?
C29 N5 C98 C99 14.3(13) . . . . ?
C29 C30 C31 C32 -179.6(8) . . . . ?
C29 C30 C33 C35 -178.5(8) . . . . ?
C30 C31 C32 C34 -1.5(12) . . . . ?
C30 C31 C32 C40 -178.7(8) . . . . ?
C30 C33 C35 C34 -2.6(12) . . . . ?
C30 C33 C35 C36 174.8(7) . . . . ?
C31 C30 C33 C35 0.1(12) . . . . ?
C31 C32 C34 C35 -1.1(12) . . . . ?
C31 C32 C40 C41 33.8(12) . . . . ?
C31 C32 C40 C42 -149.3(8) . . . . ?
C32 C34 C35 C33 3.1(12) . . . . ?
C32 C34 C35 C36 -174.0(7) . . . . ?
C32 C40 C41 C43 168.9(7) . . . . ?
C32 C40 C42 C44 -171.9(8) . . . . ?
C33 C30 C31 C32 1.9(13) . . . . ?
C33 C35 C36 C37 -69.9(10) . . . . ?
C33 C35 C36 C38 170.3(7) . . . . ?
C33 C35 C36 C39 49.6(10) . . . . ?
C34 C32 C40 C41 -143.4(8) . . . . ?
C34 C32 C40 C42 33.5(11) . . . . ?
C34 C35 C36 C37 107.4(10) . . . . ?
C34 C35 C36 C38 -12.4(11) . . . . ?
C34 C35 C36 C39 -133.1(8) . . . . ?
C40 C32 C34 C35 176.3(7) . . . . ?
C40 C41 C43 C45 5.5(12) . . . . ?
C40 C42 C44 C45 1.1(13) . . . . ?
C41 C40 C42 C44 5.1(12) . . . . ?
C41 C43 C45 C44 1.1(12) . . . . ?
C41 C43 C45 C46 -168.9(7) . . . . ?
C42 C40 C41 C43 -8.2(11) . . . . ?
C42 C44 C45 C43 -4.2(12) . . . . ?
C42 C44 C45 C46 166.0(7) . . . . ?
C43 C45 C46 C47 -35.0(11) . . . . ?
C43 C45 C46 C50 144.5(8) . . . . ?
C44 C45 C46 C47 155.3(8) . . . . ?
C44 C45 C46 C50 -25.2(11) . . . . ?
C45 C46 C47 C48 177.2(8) . . . . ?
C45 C46 C50 C51 -177.3(8) . . . . ?
C46 C47 C48 C49 1.4(16) . . . . ?
C46 C47 C48 C56 -170.5(9) . . . . ?
C46 C50 C51 C49 -1.1(13) . . . . ?
C46 C50 C51 C52 174.8(8) . . . . ?
C47 C46 C50 C51 2.3(13) . . . . ?
C47 C48 C49 C51 -0.3(17) . . . . ?
C47 C48 C56 O1 151.4(13) . . . . ?
C47 C48 C56 N4 -29(2) . . . . ?
C48 C49 C51 C50 0.1(14) . . . . ?
C48 C49 C51 C52 -176.1(9) . . . . ?
C49 C48 C56 O1 -21(2) . . . . ?
C49 C48 C56 N4 158.6(13) . . . . ?
C49 C51 C52 C53 -63.8(14) . . . . ?
C49 C51 C52 C54 61.5(13) . . . . ?
C49 C51 C52 C55 179.1(10) . . . . ?
C50 C46 C47 C48 -2.3(13) . . . . ?
C50 C51 C52 C53 120.3(13) . . . . ?
C50 C51 C52 C54 -114.3(12) . . . . ?
C50 C51 C52 C55 3.3(14) . . . . ?
C56 N4 C106 C107 30.1(16) . . . . ?
C56 N4 C106 C108 -149.1(13) . . . . ?
C56 C48 C49 C51 171.7(10) . . . . ?
C57 N1 C85 C86 -153.4(8) . . . . ?
C57 N1 C85 C87 24.6(12) . . . . ?
C57 C58 C59 C60 178.5(8) . . . . ?
C57 C58 C66 C67 -178.4(8) . . . . ?
C58 C59 C60 C61 -178.6(8) . . . . ?
C58 C59 C60 C65 3.0(14) . . . . ?
C58 C66 C67 C65 -3.6(12) . . . . ?
C58 C66 C67 C68 178.4(8) . . . . ?
C59 C58 C66 C67 3.5(13) . . . . ?
C59 C60 C61 C62 112.5(11) . . . . ?
C59 C60 C61 C63 -128.9(10) . . . . ?
C59 C60 C61 C64 -5.7(14) . . . . ?
C59 C60 C65 C67 -3.3(14) . . . . ?
C60 C65 C67 C66 3.5(13) . . . . ?
C60 C65 C67 C68 -178.5(8) . . . . ?
C61 C60 C65 C67 178.3(9) . . . . ?
C65 C60 C61 C62 -69.2(12) . . . . ?
C65 C60 C61 C63 49.4(13) . . . . ?
C65 C60 C61 C64 172.6(10) . . . . ?
C65 C67 C68 C69 -32.7(11) . . . . ?
C65 C67 C68 C70 151.3(8) . . . . ?
C66 C58 C59 C60 -3.1(13) . . . . ?
C66 C67 C68 C69 145.2(8) . . . . ?
C66 C67 C68 C70 -30.8(11) . . . . ?
C67 C68 C69 C71 -175.8(6) . . . . ?
C67 C68 C70 C72 177.1(7) . . . . ?
C68 C69 C71 C73 -2.7(11) . . . . ?
C68 C70 C72 C73 -0.3(12) . . . . ?
C69 C68 C70 C72 1.2(11) . . . . ?
C69 C71 C73 C72 3.5(10) . . . . ?
C69 C71 C73 C74 179.2(6) . . . . ?
C70 C68 C69 C71 0.3(11) . . . . ?
C70 C72 C73 C71 -2.1(11) . . . . ?
C70 C72 C73 C74 -177.6(7) . . . . ?
C71 C73 C74 C75 -32.0(9) . . . . ?
C71 C73 C74 C76 147.1(6) . . . . ?
C72 C73 C74 C75 143.5(7) . . . . ?
C72 C73 C74 C76 -37.4(10) . . . . ?
C73 C74 C75 C79 177.1(6) . . . . ?
C73 C74 C76 C77 -178.1(6) . . . . ?
C74 C75 C79 C78 1.8(9) . . . . ?
C74 C75 C79 C80 -179.4(6) . . . . ?
C74 C76 C77 C78 0.2(9) . . . . ?
C74 C76 C77 C84 179.3(6) . . . . ?
C75 C74 C76 C77 1.0(9) . . . . ?
C75 C79 C80 C82 117.1(9) . . . . ?
C75 C79 C80 C83 -135.0(8) . . . . ?
C75 C79 C80 C81 -11.7(13) . . . . ?
C76 C74 C75 C79 -2.1(9) . . . . ?
C76 C77 C78 C79 -0.3(10) . . . . ?
C76 C77 C84 O3 -165.4(6) . . . . ?
C76 C77 C84 N2 14.9(9) . . . . ?
C77 C78 C79 C75 -0.6(9) . . . . ?
C77 C78 C79 C80 -179.3(6) . . . . ?
C78 C77 C84 O3 13.8(9) . . . . ?
C78 C77 C84 N2 -166.0(6) . . . . ?
C78 C79 C80 C82 -64.2(10) . . . . ?
C78 C79 C80 C83 43.7(11) . . . . ?
C78 C79 C80 C81 167.0(11) . . . . ?
C84 N2 C120 C118 -143.2(7) . . . . ?
C84 N2 C120 C119 36.7(10) . . . . ?
C84 C77 C78 C79 -179.5(6) . . . . ?
C85 N1 C57 O4 -7.7(13) . . . . ?
C85 N1 C57 C58 173.5(7) . . . . ?
C85 C86 C89 C90 0.3(10) . . . . ?
C85 C86 C89 C92 -176.6(7) . . . . ?
C85 C87 C88 C90 1.3(11) . . . . ?
C86 C85 C87 C88 -1.9(11) . . . . ?
C86 C89 C90 C88 -0.9(10) . . . . ?
C86 C89 C90 C91 -178.5(6) . . . . ?
C86 C89 C92 C93 -1.8(10) . . . . ?
C86 C89 C92 C94 119.2(8) . . . . ?
C86 C89 C92 C100 -128.1(7) . . . . ?
C87 C85 C86 C89 1.2(11) . . . . ?
C87 C88 C90 C89 0.0(12) . . . . ?
C87 C88 C90 C91 177.3(7) . . . . ?
C88 C90 C91 C95 -120.6(8) . . . . ?
C88 C90 C91 C101 131.0(8) . . . . ?
C89 C90 C91 C95 56.8(8) . . . . ?
C89 C90 C91 C101 -51.5(8) . . . . ?
C89 C92 C93 O7A 175.8(8) . . . . ?
C89 C92 C93 O7B 51.1(13) . . . . ?
C89 C92 C93 O7C -60.0(11) . . . . ?
C89 C92 C94 C95 59.0(7) . . . . ?
C89 C92 C94 C96 -122.4(7) . . . . ?
C89 C92 C100 C101 -54.2(8) . . . . ?
C89 C92 C100 C102 128.7(7) . . . . ?
C90 C89 C92 C93 -178.8(6) . . . . ?
C90 C89 C92 C94 -57.8(7) . . . . ?
C90 C89 C92 C100 54.8(8) . . . . ?
C90 C91 C95 C94 -54.2(7) . . . . ?
C90 C91 C95 C97 122.3(8) . . . . ?
C90 C91 C101 C100 51.9(9) . . . . ?
C90 C91 C101 C103 -129.9(7) . . . . ?
C91 C95 C97 C99 -177.0(7) . . . . ?
C91 C101 C103 C105 -177.7(7) . . . . ?
C92 C89 C90 C88 176.5(6) . . . . ?
C92 C89 C90 C91 -1.1(9) . . . . ?
C92 C94 C95 C91 -3.4(8) . . . . ?
C92 C94 C95 C97 179.8(6) . . . . ?
C92 C94 C96 C98 -179.2(6) . . . . ?
C92 C100 C101 C91 1.2(9) . . . . ?
C92 C100 C101 C103 -177.1(6) . . . . ?
C92 C100 C102 C104 175.6(7) . . . . ?
C93 C92 C94 C95 -178.2(6) . . . . ?
C93 C92 C94 C96 0.4(10) . . . . ?
C93 C92 C100 C101 178.9(6) . . . . ?
C93 C92 C100 C102 1.9(10) . . . . ?
C94 C92 C93 O7A 58.4(10) . . . . ?
C94 C92 C93 O7B -66.3(12) . . . . ?
C94 C92 C93 O7C -177.4(9) . . . . ?
C94 C92 C100 C101 57.6(7) . . . . ?
C94 C92 C100 C102 -119.4(8) . . . . ?
C94 C95 C97 C99 -0.7(10) . . . . ?
C94 C96 C98 N5 -177.0(6) . . . . ?
C94 C96 C98 C99 0.0(11) . . . . ?
C95 C91 C101 C100 -58.4(8) . . . . ?
C95 C91 C101 C103 119.9(8) . . . . ?
C95 C94 C96 C98 -0.7(9) . . . . ?
C95 C97 C99 C98 0.0(12) . . . . ?
C96 C94 C95 C91 177.8(6) . . . . ?
C96 C94 C95 C97 1.0(10) . . . . ?
C96 C98 C99 C97 0.4(12) . . . . ?
C98 N5 C29 O6 -0.8(14) . . . . ?
C98 N5 C29 C30 -176.2(7) . . . . ?
C100 C92 C93 O7A -60.0(10) . . . . ?
C100 C92 C93 O7B 175.3(11) . . . . ?
C100 C92 C93 O7C 64.2(11) . . . . ?
C100 C92 C94 C95 -55.6(7) . . . . ?
C100 C92 C94 C96 123.0(7) . . . . ?
C100 C101 C103 C105 0.4(11) . . . . ?
C100 C102 C104 N6 -176.1(6) . . . . ?
C100 C102 C104 C105 1.7(10) . . . . ?
C101 C91 C95 C94 59.2(7) . . . . ?
C101 C91 C95 C97 -124.3(8) . . . . ?
C101 C100 C102 C104 -1.3(10) . . . . ?
C101 C103 C105 C104 0.0(11) . . . . ?
C102 C100 C101 C91 178.5(6) . . . . ?
C102 C100 C101 C103 0.2(10) . . . . ?
C102 C104 C105 C103 -1.0(11) . . . . ?
C104 N6 C1 O5 7.0(12) . . . . ?
C104 N6 C1 C2 -175.0(6) . . . . ?
C106 N4 C56 O1 7(2) . . . . ?
C106 N4 C56 C48 -172.3(10) . . . . ?
C106 C107 C109 C111 1.4(11) . . . . ?
C106 C108 C110 C111 4.4(11) . . . . ?
C106 C108 C110 C113 178.0(7) . . . . ?
C107 C106 C108 C110 -3.3(12) . . . . ?
C107 C109 C111 C110 -0.3(11) . . . . ?
C107 C109 C111 C112 179.3(7) . . . . ?
C108 C106 C107 C109 0.4(12) . . . . ?
C108 C110 C111 C109 -2.7(11) . . . . ?
C108 C110 C111 C112 177.7(6) . . . . ?
C108 C110 C113 C114 2.5(11) . . . . ?
C108 C110 C113 C116 128.7(8) . . . . ?
C108 C110 C113 C122 -120.6(8) . . . . ?
C109 C111 C112 C115 -126.6(7) . . . . ?
C109 C111 C112 C121 122.4(7) . . . . ?
C110 C111 C112 C115 53.0(8) . . . . ?
C110 C111 C112 C121 -57.9(7) . . . . ?
C110 C113 C114 O8 7(2) . . . . ?
C110 C113 C114 O9 -174.6(7) . . . . ?
C110 C113 C116 C115 56.6(7) . . . . ?
C110 C113 C116 C118 -125.5(7) . . . . ?
C110 C113 C122 C121 -55.8(8) . . . . ?
C110 C113 C122 C124 122.2(8) . . . . ?
C111 C110 C113 C114 176.6(6) . . . . ?
C111 C110 C113 C116 -57.3(7) . . . . ?
C111 C110 C113 C122 53.4(7) . . . . ?
C111 C112 C115 C116 -55.6(8) . . . . ?
C111 C112 C115 C117 120.3(7) . . . . ?
C111 C112 C121 C122 56.9(7) . . . . ?
C111 C112 C121 C123 -121.4(7) . . . . ?
C112 C115 C116 C113 -0.2(8) . . . . ?
C112 C115 C116 C118 -178.2(6) . . . . ?
C112 C115 C117 C119 -178.9(6) . . . . ?
C112 C121 C122 C113 0.0(9) . . . . ?
C112 C121 C122 C124 -178.2(6) . . . . ?
C112 C121 C123 C125 176.0(6) . . . . ?
C113 C110 C111 C109 -177.3(6) . . . . ?
C113 C110 C111 C112 3.0(8) . . . . ?
C113 C116 C118 C120 179.1(6) . . . . ?
C113 C122 C124 C126 -177.1(7) . . . . ?
C114 C113 C116 C115 -178.1(7) . . . . ?
C114 C113 C116 C118 -0.2(10) . . . . ?
C114 C113 C122 C121 179.9(6) . . . . ?
C114 C113 C122 C124 -2.1(11) . . . . ?
C115 C112 C121 C122 -53.9(8) . . . . ?
C115 C112 C121 C123 127.8(7) . . . . ?
C115 C116 C118 C120 -3.1(10) . . . . ?
C115 C117 C119 C120 -1.8(10) . . . . ?
C116 C113 C114 O8 -113.0(19) . . . . ?
C116 C113 C114 O9 65.4(10) . . . . ?
C116 C113 C122 C121 53.6(8) . . . . ?
C116 C113 C122 C124 -128.4(7) . . . . ?
C116 C115 C117 C119 -3.2(10) . . . . ?
C116 C118 C120 N2 178.2(6) . . . . ?
C116 C118 C120 C119 -1.7(9) . . . . ?
C117 C115 C116 C113 -176.4(6) . . . . ?
C117 C115 C116 C118 5.6(10) . . . . ?
C117 C119 C120 N2 -175.8(6) . . . . ?
C117 C119 C120 C118 4.2(9) . . . . ?
C120 N2 C84 O3 -8.3(10) . . . . ?
C120 N2 C84 C77 171.5(6) . . . . ?
C121 C112 C115 C116 54.1(7) . . . . ?
C121 C112 C115 C117 -130.0(7) . . . . ?
C121 C122 C124 C126 0.9(10) . . . . ?
C121 C123 C125 C126 3.0(10) . . . . ?
C122 C113 C114 O8 126.1(18) . . . . ?
C122 C113 C114 O9 -55.5(9) . . . . ?
C122 C113 C116 C115 -53.7(8) . . . . ?
C122 C113 C116 C118 124.2(7) . . . . ?
C122 C121 C123 C125 -2.1(11) . . . . ?
C122 C124 C126 N3 -176.5(6) . . . . ?
C122 C124 C126 C125 0.0(10) . . . . ?
C123 C121 C122 C113 178.4(6) . . . . ?
C123 C121 C122 C124 0.2(10) . . . . ?
C123 C125 C126 N3 174.5(6) . . . . ?
C123 C125 C126 C124 -1.9(10) . . . . ?
C126 N3 C28 O2 8.2(13) . . . . ?
C126 N3 C28 C21 -169.5(7) . . . . ?
O13 C127 C128 C129 -5.8(10) . . . . ?
O13 C127 C128 C135 179.3(7) . . . . ?
O14 C155 C156 C157 8.0(10) . . . . ?
O14 C155 C156 C163 -172.1(7) . . . . ?
O15 C183 C184 C185 -39.8(13) . . . . ?
O15 C183 C184 C191 143.7(9) . . . . ?
N8 C232 C233 C235 -176.2(7) . . . . ?
N8 C232 C234 C237 176.3(6) . . . . ?
N10 C155 C156 C157 -169.7(6) . . . . ?
N10 C155 C156 C163 10.1(10) . . . . ?
N10 C224 C225 C223 -177.4(6) . . . . ?
N11 C183 C184 C185 144.2(9) . . . . ?
N11 C183 C184 C191 -32.2(13) . . . . ?
N11 C230 C231 C229 177.3(6) . . . . ?
N12 C127 C128 C129 178.9(6) . . . . ?
N12 C127 C128 C135 4.0(10) . . . . ?
N12 C211 C212 C214 -179.4(6) . . . . ?
N12 C211 C213 C215 176.8(7) . . . . ?
C127 N12 C211 C212 139.4(7) . . . . ?
C127 N12 C211 C213 -40.3(11) . . . . ?
C127 C128 C129 C130 -178.8(7) . . . . ?
C127 C128 C135 C137 177.2(7) . . . . ?
C128 C129 C130 C131 179.9(7) . . . . ?
C128 C129 C130 C136 1.6(11) . . . . ?
C128 C135 C137 C136 0.6(12) . . . . ?
C128 C135 C137 C138 -176.9(7) . . . . ?
C129 C128 C135 C137 2.6(11) . . . . ?
C129 C130 C131 C132 -128.5(9) . . . . ?
C129 C130 C131 C133 113.8(10) . . . . ?
C129 C130 C131 C134 -6.1(12) . . . . ?
C129 C130 C136 C137 1.5(13) . . . . ?
C130 C136 C137 C135 -2.7(14) . . . . ?
C130 C136 C137 C138 174.7(8) . . . . ?
C131 C130 C136 C137 -176.9(8) . . . . ?
C135 C128 C129 C130 -3.6(11) . . . . ?
C135 C137 C138 C139 39.2(14) . . . . ?
C135 C137 C138 C140 -136.5(10) . . . . ?
C136 C130 C131 C132 49.8(11) . . . . ?
C136 C130 C131 C133 -68.0(11) . . . . ?
C136 C130 C131 C134 172.2(9) . . . . ?
C136 C137 C138 C139 -138.3(11) . . . . ?
C136 C137 C138 C140 46.0(14) . . . . ?
C137 C138 C139 C141 177.1(11) . . . . ?
C137 C138 C140 C142 -179.4(12) . . . . ?
C138 C139 C141 C143 3(2) . . . . ?
C138 C140 C142 C143 2(2) . . . . ?
C139 C138 C140 C142 4.7(18) . . . . ?
C139 C141 C143 C142 5(2) . . . . ?
C139 C141 C143 C144 177.5(11) . . . . ?
C140 C138 C139 C141 -7.0(18) . . . . ?
C140 C142 C143 C141 -7(2) . . . . ?
C140 C142 C143 C144 -179.8(13) . . . . ?
C141 C143 C144 C145 -144.9(11) . . . . ?
C141 C143 C144 C146 35.1(15) . . . . ?
C142 C143 C144 C145 27.8(16) . . . . ?
C142 C143 C144 C146 -152.2(12) . . . . ?
C143 C144 C145 C150 179.8(9) . . . . ?
C143 C144 C146 C147 177.2(8) . . . . ?
C144 C145 C150 C149 2.5(16) . . . . ?
C144 C145 C150 C151 179.6(10) . . . . ?
C144 C146 C147 C148 -179.3(8) . . . . ?
C144 C146 C147 C149 3.7(14) . . . . ?
C145 C144 C146 C147 -2.9(14) . . . . ?
C145 C150 C151 C152 179.4(13) . . . . ?
C145 C150 C151 C153 57.2(16) . . . . ?
C145 C150 C151 C154 -65.7(14) . . . . ?
C146 C144 C145 C150 -0.1(16) . . . . ?
C146 C147 C148 O11 153.2(9) . . . . ?
C146 C147 C148 N9 -31.8(12) . . . . ?
C146 C147 C149 C150 -1.4(14) . . . . ?
C147 C149 C150 C145 -1.7(15) . . . . ?
C147 C149 C150 C151 -178.7(10) . . . . ?
C148 N9 C246 C244 162.2(8) . . . . ?
C148 N9 C246 C245 -19.4(13) . . . . ?
C148 C147 C149 C150 -178.5(9) . . . . ?
C149 C147 C148 O11 -29.7(12) . . . . ?
C149 C147 C148 N9 145.3(8) . . . . ?
C149 C150 C151 C152 -3.6(17) . . . . ?
C149 C150 C151 C153 -125.7(13) . . . . ?
C149 C150 C151 C154 111.3(12) . . . . ?
C155 N10 C224 C222 170.0(6) . . . . ?
C155 N10 C224 C225 -12.0(10) . . . . ?
C155 C156 C157 C158 -178.7(6) . . . . ?
C155 C156 C163 C165 -179.9(7) . . . . ?
C156 C157 C158 C159 -177.3(7) . . . . ?
C156 C157 C158 C164 -1.1(11) . . . . ?
C156 C163 C165 C164 -1.8(11) . . . . ?
C156 C163 C165 C166 -178.1(7) . . . . ?
C157 C156 C163 C165 0.0(10) . . . . ?
C157 C158 C159 C160 -126.5(8) . . . . ?
C157 C158 C159 C161 113.1(9) . . . . ?
C157 C158 C159 C162 -6.3(11) . . . . ?
C157 C158 C164 C165 -0.8(12) . . . . ?
C158 C164 C165 C163 2.2(13) . . . . ?
C158 C164 C165 C166 178.4(8) . . . . ?
C159 C158 C164 C165 175.6(7) . . . . ?
C163 C156 C157 C158 1.5(11) . . . . ?
C163 C165 C166 C167 -47.2(12) . . . . ?
C163 C165 C166 C168 135.9(9) . . . . ?
C164 C158 C159 C160 57.5(10) . . . . ?
C164 C158 C159 C161 -62.9(10) . . . . ?
C164 C158 C159 C162 177.7(8) . . . . ?
C164 C165 C166 C167 136.6(9) . . . . ?
C164 C165 C166 C168 -40.3(13) . . . . ?
C165 C166 C167 C169 -179.8(8) . . . . ?
C165 C166 C168 C170 -179.0(9) . . . . ?
C166 C167 C169 C171 0.9(14) . . . . ?
C166 C168 C170 C171 -3.7(16) . . . . ?
C167 C166 C168 C170 3.9(14) . . . . ?
C167 C169 C171 C170 -0.3(13) . . . . ?
C167 C169 C171 C172 -174.0(8) . . . . ?
C168 C166 C167 C169 -2.6(13) . . . . ?
C168 C170 C171 C169 1.8(14) . . . . ?
C168 C170 C171 C172 175.7(9) . . . . ?
C169 C171 C172 C173 34.8(12) . . . . ?
C169 C171 C172 C174 -146.6(8) . . . . ?
C170 C171 C172 C173 -138.6(8) . . . . ?
C170 C171 C172 C174 40.0(12) . . . . ?
C171 C172 C173 C175 174.5(7) . . . . ?
C171 C172 C174 C176 -174.9(7) . . . . ?
C172 C173 C175 C177 3.0(10) . . . . ?
C172 C173 C175 C182 -177.4(7) . . . . ?
C172 C174 C176 C177 -1.7(11) . . . . ?
C172 C174 C176 C178 178.8(7) . . . . ?
C173 C172 C174 C176 3.7(11) . . . . ?
C173 C175 C177 C176 -0.8(10) . . . . ?
C173 C175 C182 O12 -22.4(10) . . . . ?
C173 C175 C182 N7 159.6(7) . . . . ?
C174 C172 C173 C175 -4.3(11) . . . . ?
C174 C176 C177 C175 0.1(10) . . . . ?
C174 C176 C178 C179 -146.9(9) . . . . ?
C174 C176 C178 C180 98.3(10) . . . . ?
C174 C176 C178 C181 -22.8(12) . . . . ?
C177 C175 C182 O12 157.2(7) . . . . ?
C177 C175 C182 N7 -20.8(11) . . . . ?
C177 C176 C178 C179 33.6(11) . . . . ?
C177 C176 C178 C180 -81.2(10) . . . . ?
C177 C176 C178 C181 157.8(9) . . . . ?
C178 C176 C177 C175 179.7(7) . . . . ?
C182 N7 C252 C250 25.7(10) . . . . ?
C182 N7 C252 C251 -157.2(7) . . . . ?
C182 C175 C177 C176 179.6(7) . . . . ?
C183 N11 C230 C228 -156.0(8) . . . . ?
C183 N11 C230 C231 25.8(12) . . . . ?
C183 C184 C185 C186 -177.6(9) . . . . ?
C183 C184 C191 C193 179.1(9) . . . . ?
C184 C185 C186 C187 172.5(8) . . . . ?
C184 C185 C186 C192 -0.5(13) . . . . ?
C184 C191 C193 C192 -2.6(12) . . . . ?
C184 C191 C193 C194 177.8(8) . . . . ?
C185 C184 C191 C193 2.7(14) . . . . ?
C185 C186 C187 C188 38.2(11) . . . . ?
C185 C186 C187 C189 -85.2(10) . . . . ?
C185 C186 C187 C190 155.3(8) . . . . ?
C185 C186 C192 C193 0.5(12) . . . . ?
C186 C192 C193 C191 0.9(13) . . . . ?
C186 C192 C193 C194 -179.5(8) . . . . ?
C187 C186 C192 C193 -172.5(7) . . . . ?
C191 C184 C185 C186 -1.2(15) . . . . ?
C191 C193 C194 C196 -8.9(19) . . . . ?
C191 C193 C194 C199 165.4(15) . . . . ?
C192 C186 C187 C188 -149.4(9) . . . . ?
C192 C186 C187 C189 87.1(10) . . . . ?
C192 C186 C187 C190 -32.3(10) . . . . ?
C192 C193 C194 C196 171.5(16) . . . . ?
C192 C193 C194 C199 -14.2(18) . . . . ?
C193 C194 C196 C197 169.6(19) . . . . ?
C193 C194 C199 C198 -173.7(19) . . . . ?
C194 C196 C197 C195 24(5) . . . . ?
C195 C198 C199 C194 -12(4) . . . . ?
C195 C200 C201 C203 175.8(9) . . . . ?
C195 C200 C202 C204 -173.9(8) . . . . ?
C196 C194 C199 C198 2(3) . . . . ?
C197 C195 C198 C199 23(3) . . . . ?
C197 C195 C200 C201 5(2) . . . . ?
C197 C195 C200 C202 177(2) . . . . ?
C198 C195 C197 C196 -29(4) . . . . ?
C198 C195 C200 C201 -150.1(15) . . . . ?
C198 C195 C200 C202 22.0(19) . . . . ?
C199 C194 C196 C197 -5(3) . . . . ?
C200 C195 C197 C196 171(2) . . . . ?
C200 C195 C198 C199 -176.8(18) . . . . ?
C200 C201 C203 C205 -1.5(15) . . . . ?
C200 C201 C203 C210 -173.4(9) . . . . ?
C200 C202 C204 C205 -1.0(12) . . . . ?
C200 C202 C204 C206 173.6(8) . . . . ?
C201 C200 C202 C204 -2.3(14) . . . . ?
C201 C203 C205 C204 -1.8(15) . . . . ?
C201 C203 C210 O10 34.4(15) . . . . ?
C201 C203 C210 N8 -148.0(10) . . . . ?
C202 C200 C201 C203 3.5(14) . . . . ?
C202 C204 C205 C203 3.0(13) . . . . ?
C202 C204 C206 C207 -105.9(10) . . . . ?
C202 C204 C206 C208 135.6(9) . . . . ?
C202 C204 C206 C209 15.5(11) . . . . ?
C205 C203 C210 O10 -137.4(11) . . . . ?
C205 C203 C210 N8 40.2(15) . . . . ?
C205 C204 C206 C207 68.3(10) . . . . ?
C205 C204 C206 C208 -50.1(11) . . . . ?
C205 C204 C206 C209 -170.3(8) . . . . ?
C206 C204 C205 C203 -171.6(8) . . . . ?
C210 N8 C232 C233 152.6(10) . . . . ?
C210 N8 C232 C234 -29.3(13) . . . . ?
C210 C203 C205 C204 169.8(9) . . . . ?
C211 N12 C127 O13 6.9(12) . . . . ?
C211 N12 C127 C128 -177.7(7) . . . . ?
C211 C212 C214 C216 2.6(10) . . . . ?
C211 C212 C214 C218 -179.8(6) . . . . ?
C211 C213 C215 C216 2.6(10) . . . . ?
C212 C211 C213 C215 -2.8(11) . . . . ?
C212 C214 C216 C215 -2.9(10) . . . . ?
C212 C214 C216 C217 177.2(6) . . . . ?
C212 C214 C218 C219 2.4(10) . . . . ?
C212 C214 C218 C220 -121.9(7) . . . . ?
C212 C214 C218 C226 129.0(7) . . . . ?
C213 C211 C212 C214 0.3(10) . . . . ?
C213 C215 C216 C214 0.3(10) . . . . ?
C213 C215 C216 C217 -179.9(6) . . . . ?
C214 C216 C217 C221 -57.4(8) . . . . ?
C214 C216 C217 C227 55.3(8) . . . . ?
C214 C218 C219 O16 46.2(12) . . . . ?
C214 C218 C219 O17 -166.3(10) . . . . ?
C214 C218 C220 C221 -53.9(7) . . . . ?
C214 C218 C220 C222 125.0(7) . . . . ?
C214 C218 C226 C227 53.5(7) . . . . ?
C214 C218 C226 C228 -124.7(7) . . . . ?
C215 C216 C217 C221 122.7(7) . . . . ?
C215 C216 C217 C227 -124.6(7) . . . . ?
C216 C214 C218 C219 -179.8(6) . . . . ?
C216 C214 C218 C220 55.8(7) . . . . ?
C216 C214 C218 C226 -53.2(7) . . . . ?
C216 C217 C221 C220 57.8(7) . . . . ?
C216 C217 C221 C223 -124.4(7) . . . . ?
C216 C217 C227 C226 -53.9(7) . . . . ?
C216 C217 C227 C229 123.3(7) . . . . ?
C217 C221 C223 C225 -179.3(6) . . . . ?
C217 C227 C229 C231 -178.6(6) . . . . ?
C218 C214 C216 C215 179.2(6) . . . . ?
C218 C214 C216 C217 -0.6(8) . . . . ?
C218 C220 C221 C217 -1.6(8) . . . . ?
C218 C220 C221 C223 -179.6(6) . . . . ?
C218 C220 C222 C224 -179.1(6) . . . . ?
C218 C226 C227 C217 -1.0(7) . . . . ?
C218 C226 C227 C229 -178.3(6) . . . . ?
C218 C226 C228 C230 179.1(6) . . . . ?
C219 C218 C220 C221 178.6(6) . . . . ?
C219 C218 C220 C222 -2.5(10) . . . . ?
C219 C218 C226 C227 -177.1(6) . . . . ?
C219 C218 C226 C228 4.7(9) . . . . ?
C220 C218 C219 O16 166.0(10) . . . . ?
C220 C218 C219 O17 -46.4(12) . . . . ?
C220 C218 C226 C227 -55.3(6) . . . . ?
C220 C218 C226 C228 126.4(7) . . . . ?
C220 C221 C223 C225 -1.5(10) . . . . ?
C220 C222 C224 N10 177.4(6) . . . . ?
C220 C222 C224 C225 -0.7(10) . . . . ?
C221 C217 C227 C226 58.3(7) . . . . ?
C221 C217 C227 C229 -124.6(7) . . . . ?
C221 C220 C222 C224 -0.3(10) . . . . ?
C221 C223 C225 C224 0.6(11) . . . . ?
C222 C220 C221 C217 179.4(6) . . . . ?
C222 C220 C221 C223 1.4(10) . . . . ?
C222 C224 C225 C223 0.6(10) . . . . ?
C224 N10 C155 O14 -7.0(11) . . . . ?
C224 N10 C155 C156 170.7(6) . . . . ?
C226 C218 C219 O16 -77.1(11) . . . . ?
C226 C218 C219 O17 70.4(12) . . . . ?
C226 C218 C220 C221 56.7(7) . . . . ?
C226 C218 C220 C222 -124.4(7) . . . . ?
C226 C227 C229 C231 -1.6(10) . . . . ?
C226 C228 C230 N11 -178.8(6) . . . . ?
C226 C228 C230 C231 -0.6(10) . . . . ?
C227 C217 C221 C220 -56.2(7) . . . . ?
C227 C217 C221 C223 121.7(8) . . . . ?
C227 C226 C228 C230 1.0(10) . . . . ?
C227 C229 C231 C230 1.9(10) . . . . ?
C228 C226 C227 C217 177.5(6) . . . . ?
C228 C226 C227 C229 0.1(9) . . . . ?
C228 C230 C231 C229 -0.8(10) . . . . ?
C230 N11 C183 O15 11.9(15) . . . . ?
C230 N11 C183 C184 -172.5(7) . . . . ?
C232 N8 C210 O10 3.3(18) . . . . ?
C232 N8 C210 C203 -174.1(8) . . . . ?
C232 C233 C235 C236 -1.1(11) . . . . ?
C232 C234 C237 C236 0.9(9) . . . . ?
C232 C234 C237 C239 -179.3(6) . . . . ?
C233 C232 C234 C237 -5.6(10) . . . . ?
C233 C235 C236 C237 -3.4(10) . . . . ?
C233 C235 C236 C238 178.8(7) . . . . ?
C234 C232 C233 C235 5.7(10) . . . . ?
C234 C237 C239 C240 -1.1(9) . . . . ?
C234 C237 C239 C242 123.1(7) . . . . ?
C234 C237 C239 C248 -126.7(7) . . . . ?
C235 C236 C237 C234 3.4(9) . . . . ?
C235 C236 C237 C239 -176.4(6) . . . . ?
C235 C236 C238 C241 -128.1(7) . . . . ?
C235 C236 C238 C247 120.9(8) . . . . ?
C236 C237 C239 C240 178.7(5) . . . . ?
C236 C237 C239 C242 -57.1(6) . . . . ?
C236 C237 C239 C248 53.1(7) . . . . ?
C236 C238 C241 C242 -55.4(8) . . . . ?
C236 C238 C241 C243 124.3(8) . . . . ?
C236 C238 C247 C248 55.7(8) . . . . ?
C236 C238 C247 C249 -116.0(8) . . . . ?
C237 C236 C238 C241 54.1(7) . . . . ?
C237 C236 C238 C247 -56.8(7) . . . . ?
C237 C239 C240 O18 -21.1(13) . . . . ?
C237 C239 C240 O19 173.7(6) . . . . ?
C237 C239 C242 C241 57.2(7) . . . . ?
C237 C239 C242 C244 -115.7(7) . . . . ?
C237 C239 C248 C247 -55.4(8) . . . . ?
C237 C239 C248 C250 122.9(7) . . . . ?
C238 C236 C237 C234 -178.6(6) . . . . ?
C238 C236 C237 C239 1.6(8) . . . . ?
C238 C241 C242 C239 -0.5(9) . . . . ?
C238 C241 C242 C244 172.8(6) . . . . ?
C238 C241 C243 C245 -172.5(7) . . . . ?
C238 C247 C248 C239 0.0(9) . . . . ?
C238 C247 C248 C250 -178.3(6) . . . . ?
C238 C247 C249 C251 177.3(6) . . . . ?
C239 C242 C244 C246 173.4(7) . . . . ?
C239 C248 C250 C252 -176.5(6) . . . . ?
C240 C239 C242 C241 -175.5(6) . . . . ?
C240 C239 C242 C244 11.6(10) . . . . ?
C240 C239 C248 C247 176.2(6) . . . . ?
C240 C239 C248 C250 -5.5(10) . . . . ?
C241 C238 C247 C248 -53.9(8) . . . . ?
C241 C238 C247 C249 134.5(7) . . . . ?
C241 C242 C244 C246 0.9(10) . . . . ?
C241 C243 C245 C246 -1.5(12) . . . . ?
C242 C239 C240 O18 -140.8(11) . . . . ?
C242 C239 C240 O19 54.0(8) . . . . ?
C242 C239 C248 C247 53.6(8) . . . . ?
C242 C239 C248 C250 -128.1(7) . . . . ?
C242 C241 C243 C245 7.2(11) . . . . ?
C242 C244 C246 N9 -176.6(7) . . . . ?
C242 C244 C246 C245 5.0(12) . . . . ?
C243 C241 C242 C239 179.8(6) . . . . ?
C243 C241 C242 C244 -6.9(11) . . . . ?
C243 C245 C246 N9 177.1(7) . . . . ?
C243 C245 C246 C244 -4.6(12) . . . . ?
C246 N9 C148 O11 9.9(14) . . . . ?
C246 N9 C148 C147 -165.2(8) . . . . ?
C247 C238 C241 C242 54.9(8) . . . . ?
C247 C238 C241 C243 -125.4(8) . . . . ?
C247 C248 C250 C252 1.7(10) . . . . ?
C247 C249 C251 C252 -1.9(10) . . . . ?
C248 C239 C240 O18 100.6(12) . . . . ?
C248 C239 C240 O19 -64.5(8) . . . . ?
C248 C239 C242 C241 -52.8(8) . . . . ?
C248 C239 C242 C244 134.3(7) . . . . ?
C248 C247 C249 C251 6.2(10) . . . . ?
C248 C250 C252 N7 179.5(6) . . . . ?
C248 C250 C252 C251 2.6(10) . . . . ?
C249 C247 C248 C239 172.3(6) . . . . ?
C249 C247 C248 C250 -6.0(10) . . . . ?
C249 C251 C252 N7 -179.5(6) . . . . ?
C249 C251 C252 C250 -2.5(10) . . . . ?
C252 N7 C182 O12 -1.1(12) . . . . ?
C252 N7 C182 C175 176.9(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.292 -0.718 -0.314 6239.6 2538.8 '60 C3H6O2'
