#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:29:56 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132996.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_7132996
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
'0.5(C126 H112 N6 O10), 0.5(C126 H108 N6 O10), 9.5[C3H7ON]'
_chemical_formula_sum            'C154.5 H176.5 N15.5 O19.5'
_chemical_formula_weight         2562.60
_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                93.8640(10)
_cell_angle_beta                 111.2560(10)
_cell_angle_gamma                110.4410(10)
_cell_formula_units_Z            4
_cell_length_a                   21.6013(2)
_cell_length_b                   27.1502(2)
_cell_length_c                   28.3933(3)
_cell_measurement_reflns_used    30624
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      23.558893619502395
_cell_measurement_theta_min      0.7914217364191166
_cell_volume                     14178.7(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            122084
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        20.148
_diffrn_reflns_theta_max         20.148
_diffrn_reflns_theta_min         0.796
_diffrn_source_details           'Allan et al. (2017)'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9905318412049627
_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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       needle
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.404
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2598
_refine_ls_number_reflns         29682
_refine_ls_number_restraints     503
_refine_ls_restrained_S_all      1.460
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.000
_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          0.3365
_refine_ls_wR_factor_ref         0.3610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20603
_reflns_number_total             29682
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01407c3.cif
_cod_data_source_block           KA1_DMF_TFE
_cod_depositor_comments
'Adding full bibliography for 7132990--7132997.cif.'
_cod_original_cell_volume        14178.6(3)
_cod_original_formula_sum        'C154.50 H176.50 N15.50 O19.50'
_cod_database_code               7132996
_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   0.985
_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
 O7-C240
 1.38 with sigma of 0.02
 C15-C158 \\sim C15-C160 \\sim C15-C161 \\sim C15-C162
 with sigma of 0.02
 C17-C13 \\sim C17-C13A
 with sigma of 0.04
 C17-C16 \\sim C17-C16A
 with sigma of 0.02
 C178-C176 \\sim C178-C179 \\sim C178-C181 \\sim C178-C180
 with sigma of 0.01
 C16-C14 \\sim C16A-C14A
 with sigma of 0.04
 C131-C133 \\sim C131-C134 \\sim C131-C135 \\sim C133-C134 \\sim C133-C135
\\sim C134-C135
 with sigma of 0.04
 C17-C14 \\sim C17-C14A
 with sigma of 0.04
 C132-C131 \\sim C132-C133 \\sim C132-C134 \\sim C132-C135
 with sigma of 0.02
 C159-C14 \\sim C253-C14A
 with sigma of 0.02
 C158-C160 \\sim C158-C161 \\sim C158-C162 \\sim C160-C161 \\sim C160-C162
\\sim C161-C162
 with sigma of 0.04
 C159-C13 \\sim C253-C13A
 with sigma of 0.04
 C16-C13 \\sim C16A-C13A
 with sigma of 0.02
 C14-C13 \\sim C14A-C13A
 with sigma of 0.02
 C176-C179 \\sim C176-C181 \\sim C176-C180 \\sim C179-C181 \\sim C179-C180
\\sim C181-C180
 with sigma of 0.01
 C12-C14 \\sim C12-C14A
 with sigma of 0.02
 C12-C13 \\sim C12-C13A
 with sigma of 0.02
 C61-C60 \\sim C61-C64 \\sim C61-C62 \\sim C61-C63
 with sigma of 0.02
 C17-C159 \\sim C17-C253
 with sigma of 0.02
 C12-C159 \\sim C12-C253
 with sigma of 0.04
 C12-C16 \\sim C12-C16A
 with sigma of 0.04
 C60-C64 \\sim C60-C62 \\sim C60-C63 \\sim C64-C62 \\sim C64-C63 \\sim C62-C63
 with sigma of 0.04
 C80-C77 \\sim C80-C81 \\sim C80-C82 \\sim C80-C83
 with sigma of 0.02
 C77-C81 \\sim C77-C82 \\sim C77-C83 \\sim C81-C82 \\sim C81-C83 \\sim C82-C83
 with sigma of 0.04
 C190-C189 \\sim C190-C188 \\sim C190-C186 \\sim C189-C188 \\sim C189-C186
\\sim C188-C186
 with sigma of 0.04
 C187-C190 \\sim C187-C189 \\sim C187-C188 \\sim C187-C186
 with sigma of 0.02
 C204-C209 \\sim C204-C208 \\sim C204-C207 \\sim C209-C208 \\sim C209-C207
\\sim C208-C207
 with sigma of 0.04
 C206-C204 \\sim C206-C209 \\sim C206-C208 \\sim C206-C207
 with sigma of 0.02
 C36-C35 \\sim C36-C34 \\sim C36-C32 \\sim C35-C34 \\sim C35-C32 \\sim C34-C32
 with sigma of 0.04
 C33-C36 \\sim C33-C35 \\sim C33-C34 \\sim C33-C32
 with sigma of 0.02
 C54-C53 \\sim C54-C55 \\sim C54-C50 \\sim C53-C55 \\sim C53-C50 \\sim C55-C50
 with sigma of 0.04
 C52-C54 \\sim C52-C53 \\sim C52-C55 \\sim C52-C50
 with sigma of 0.02
 C4-C8 \\sim C4-C6 \\sim C4-C7 \\sim C8-C6 \\sim C8-C7 \\sim C6-C7
 with sigma of 0.04
 C5-C4 \\sim C5-C8 \\sim C5-C6 \\sim C5-C7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C134) \\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C135) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C161) \\sim Ueq, Uanis(C160) \\sim Ueq, Uanis(C162) \\sim Ueq,
Uanis(C158) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C61) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C62)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C180) \\sim Ueq, Uanis(C181) \\sim Ueq, Uanis(C179) \\sim Ueq,
Uanis(C178) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C139) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C143) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C138) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C174) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C177) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C81) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C82)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim
Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O13) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O15) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C71) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C70)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(C13A)=Sof(H13A)=Sof(C14)=Sof(H14)=Sof(C16A)=Sof(H16A)=Sof(C159)=Sof(H159)=
 1-FVAR(1)
 Sof(C13)=Sof(H13)=Sof(C14A)=Sof(H14A)=Sof(C16)=Sof(H16B)=Sof(C253)=Sof(H253)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C217(H217), C238(H238), C91(H91)
5.b Me refined with riding coordinates:
 C133(H13B,H13C,H13D), C134(H13E,H13F,H13G), C135(H13H,H13I,H13J), C151(H15A,
 H15B,H15C), C152(H15D,H15E,H15F), C153(H15G,H15H,H15I), C160(H16C,H16D,H16E),
 C161(H16F,H16G,H16H), C162(H16I,H16J,H16K), C179(H17A,H17B,H17C), C180(H18A,
 H18B,H18C), C181(H18D,H18E,H18F), C188(H18G,H18H,H18I), C189(H18J,H18K,H18L),
 C190(H19A,H19B,H19C), C207(H20A,H20B,H20C), C208(H20D,H20E,H20F), C209(H20G,
 H20H,H20I), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3A), N4(H4A), N5(H5), N6(H6), C129(H129), C130(H130),
 C136(H136), C139(H139), C140(H140), C141(H141), C142(H142), C145(H145),
 C146(H146), C148(H148), 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), C195(H195), C196(H196), C197(H197),
 C198(H198), C201(H201), C202(H202), C205(H205), C212(H212), C213(H213),
 C214(H214), 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), N7(H7), N8(H8), N9(H9),
 N10(H10), N11(H11), N12(H12), C3(H3), C9(H9A), C10(H10A), C19(H19), C20(H20),
 C23(H23), C41(H41), C42(H42), C43(H43), C44(H44), C47(H47), C48(H48), C51(H51),
  C59(H59), C65(H65), C66(H66), C69(H69), C70(H70), C71(H71), C72(H72),
 C75(H75), C76(H76), C79(H79), C86(H86), C87(H87), C88(H88), C96(H96), C97(H97),
  C98(H98), C102(H102), C103(H103), C105(H105), C107(H107), C108(H108),
 C109(H109), C117(H117), C118(H118), C120(H120), C123(H123), C124(H124),
 C126(H126), C13A(H13A), C14(H14), C16A(H16A), C159(H159), C13(H13), C14A(H14A),
  C16(H16B), C253(H253)
5.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O7(H7D), O15(H15), O16(H16)
;
_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 1.2473(2) 1.04712(16) 0.53932(16) 0.0780(11) Uani 1 1 d . . . . .
O2 O 1.2539(4) 0.64697(18) 0.5083(2) 0.153(3) Uani 1 1 d . . . . .
O3 O 1.50231(19) 0.91099(14) 0.32920(13) 0.0643(9) Uani 1 1 d . . . . .
O4 O 1.2207(3) 0.8215(2) 0.3873(2) 0.141(2) Uani 1 1 d . U . . .
H4 H 1.181620 0.799876 0.363265 0.212 Uiso 1 1 calc R U . . .
O5 O 1.2242(5) 0.7541(3) 0.4206(3) 0.232(5) Uani 1 1 d . U . . .
O6 O 0.8689(4) 0.5272(3) 0.2662(3) 0.190(3) Uani 1 1 d . U . . .
O7 O 0.9013(4) 0.5643(3) 0.2166(3) 0.164(2) Uani 1 1 d D U . . .
H7D H 0.925061 0.588706 0.243843 0.245 Uiso 1 1 calc R U . . .
O8 O 0.7954(2) 0.66805(15) 0.21709(17) 0.0851(12) Uani 1 1 d . . . . .
O9 O 0.6751(3) 0.2810(2) 0.2927(2) 0.1238(18) Uani 1 1 d . . . . .
O10 O 0.9206(3) 0.4075(2) 0.0139(3) 0.135(2) Uani 1 1 d . . . . .
N1 N 1.4190(2) 0.83796(16) 0.33707(17) 0.0626(11) Uani 1 1 d . . . . .
H1 H 1.386116 0.805153 0.321024 0.075 Uiso 1 1 calc R U . . .
N2 N 1.2029(2) 0.96524(17) 0.48535(17) 0.0638(11) Uani 1 1 d . . . . .
H2 H 1.163406 0.940427 0.460693 0.077 Uiso 1 1 calc R U . . .
N3 N 1.3217(3) 0.70089(18) 0.5878(2) 0.0767(13) Uani 1 1 d . . . . .
H3A H 1.334331 0.702170 0.621172 0.092 Uiso 1 1 calc R U . . .
N4 N 0.7738(3) 0.3436(2) 0.2881(2) 0.0889(15) Uani 1 1 d . . . . .
H4A H 0.821064 0.360657 0.305331 0.107 Uiso 1 1 calc R U . . .
N5 N 0.6783(2) 0.61077(17) 0.18903(19) 0.0718(13) Uani 1 1 d . . . . .
H5 H 0.635960 0.607710 0.188117 0.086 Uiso 1 1 calc R U . . .
N6 N 0.9488(2) 0.4710(2) 0.0835(2) 0.0850(15) Uani 1 1 d . . . . .
H6 H 0.985316 0.497680 0.108479 0.102 Uiso 1 1 calc R U . . .
C15 C 1.4396(3) 0.8932(2) 0.1343(2) 0.0657(14) Uani 1 1 d D . . . .
C127 C 1.2789(4) 0.6531(3) 0.5568(3) 0.096(2) Uani 1 1 d . . . . .
C128 C 1.2583(4) 0.6051(2) 0.5779(3) 0.0818(17) Uani 1 1 d . . . . .
C129 C 1.1898(4) 0.5637(2) 0.5511(3) 0.0871(18) Uani 1 1 d . . . . .
H129 H 1.157347 0.567474 0.519809 0.105 Uiso 1 1 calc R U . . .
C130 C 1.3056(4) 0.6005(2) 0.6236(3) 0.0861(19) Uani 1 1 d . . . . .
H130 H 1.351224 0.629756 0.642545 0.103 Uiso 1 1 calc R U . . .
C131 C 1.2878(4) 0.5522(3) 0.6436(3) 0.0905(19) Uani 1 1 d D . . . .
C132 C 1.3426(4) 0.5444(3) 0.6883(3) 0.106(2) Uani 1 1 d D U . . .
C133 C 1.3958(6) 0.5324(4) 0.6712(5) 0.181(5) Uani 1 1 d D U . . .
H13B H 1.432440 0.527237 0.700674 0.272 Uiso 1 1 calc R U . . .
H13C H 1.369700 0.499584 0.643572 0.272 Uiso 1 1 calc R U . . .
H13D H 1.419698 0.562690 0.658146 0.272 Uiso 1 1 calc R U . . .
C134 C 1.3830(6) 0.5945(4) 0.7318(4) 0.166(4) Uani 1 1 d D U . . .
H13E H 1.419112 0.588704 0.761088 0.249 Uiso 1 1 calc R U . . .
H13F H 1.407350 0.625209 0.719443 0.249 Uiso 1 1 calc R U . . .
H13G H 1.348524 0.602009 0.742822 0.249 Uiso 1 1 calc R U . . .
C135 C 1.3120(6) 0.4971(4) 0.7106(4) 0.169(4) Uani 1 1 d D U . . .
H13H H 1.351507 0.494647 0.739979 0.253 Uiso 1 1 calc R U . . .
H13I H 1.276902 0.502466 0.722341 0.253 Uiso 1 1 calc R U . . .
H13J H 1.287809 0.463734 0.683842 0.253 Uiso 1 1 calc R U . . .
C136 C 1.2169(5) 0.5130(3) 0.6139(3) 0.096(2) Uani 1 1 d . . . . .
H136 H 1.201739 0.480881 0.625853 0.115 Uiso 1 1 calc R U . . .
C137 C 1.1679(4) 0.5177(2) 0.5689(3) 0.0857(18) Uani 1 1 d . . . . .
C138 C 1.0954(4) 0.4728(3) 0.5388(3) 0.102(2) Uani 1 1 d . U . . .
C139 C 1.0600(5) 0.4687(3) 0.4838(4) 0.139(3) Uani 1 1 d . U . . .
H139 H 1.081772 0.495892 0.468580 0.166 Uiso 1 1 calc R U . . .
C140 C 1.0592(5) 0.4344(3) 0.5574(3) 0.108(2) Uani 1 1 d . U . . .
H140 H 1.078481 0.435865 0.593599 0.130 Uiso 1 1 calc R U . . .
C141 C 0.9942(5) 0.4255(3) 0.4524(4) 0.124(3) Uani 1 1 d . U . . .
H141 H 0.970596 0.424839 0.416763 0.148 Uiso 1 1 calc R U . . .
C142 C 0.9928(5) 0.3914(3) 0.5244(3) 0.118(2) Uani 1 1 d . U . . .
H142 H 0.967565 0.366381 0.539779 0.142 Uiso 1 1 calc R U . . .
C143 C 0.9636(4) 0.3840(3) 0.4729(3) 0.0883(18) Uani 1 1 d . U . . .
C144 C 0.9000(4) 0.3377(2) 0.4390(3) 0.0853(18) Uani 1 1 d . . . . .
C145 C 0.8520(4) 0.3443(3) 0.3943(3) 0.0881(19) Uani 1 1 d . . . . .
H145 H 0.860316 0.379321 0.387567 0.106 Uiso 1 1 calc R U . . .
C146 C 0.8860(4) 0.2853(2) 0.4464(3) 0.0776(16) Uani 1 1 d . . . . .
H146 H 0.918573 0.280243 0.476762 0.093 Uiso 1 1 calc R U . . .
C147 C 0.7910(4) 0.2994(2) 0.3585(3) 0.0801(17) Uani 1 1 d . . . . .
C148 C 0.7788(3) 0.2489(2) 0.3679(3) 0.0751(16) Uani 1 1 d . . . . .
H148 H 0.736828 0.219020 0.344180 0.090 Uiso 1 1 calc R U . . .
C149 C 0.8273(3) 0.2404(2) 0.4120(2) 0.0697(15) Uani 1 1 d . . . . .
C150 C 0.8183(3) 0.1837(2) 0.4167(2) 0.0768(16) Uani 1 1 d . . . . .
C151 C 0.8525(5) 0.1653(3) 0.3840(4) 0.134(3) Uani 1 1 d . . . . .
H15A H 0.847816 0.128343 0.386004 0.201 Uiso 1 1 calc R U . . .
H15B H 0.827631 0.166452 0.347795 0.201 Uiso 1 1 calc R U . . .
H15C H 0.903998 0.189313 0.397133 0.201 Uiso 1 1 calc R U . . .
C152 C 0.7381(3) 0.1451(2) 0.3976(3) 0.0844(17) Uani 1 1 d . . . . .
H15D H 0.734591 0.108765 0.401332 0.127 Uiso 1 1 calc R U . . .
H15E H 0.716363 0.157639 0.418193 0.127 Uiso 1 1 calc R U . . .
H15F H 0.712094 0.144473 0.361027 0.127 Uiso 1 1 calc R U . . .
C153 C 0.8562(4) 0.1807(3) 0.4730(3) 0.111(2) Uani 1 1 d . . . . .
H15G H 0.849188 0.143349 0.474627 0.166 Uiso 1 1 calc R U . . .
H15H H 0.908123 0.203408 0.486274 0.166 Uiso 1 1 calc R U . . .
H15I H 0.835362 0.193615 0.494130 0.166 Uiso 1 1 calc R U . . .
C154 C 0.7393(4) 0.3056(3) 0.3096(3) 0.0890(19) Uani 1 1 d . . . . .
C155 C 1.4514(3) 0.8663(2) 0.3092(2) 0.0564(13) Uani 1 1 d . . . . .
C156 C 1.4207(3) 0.84213(19) 0.2520(2) 0.0579(13) Uani 1 1 d . . . . .
C157 C 1.4424(3) 0.8753(2) 0.2206(2) 0.0578(13) Uani 1 1 d . . . . .
H157 H 1.475490 0.911692 0.236076 0.069 Uiso 1 1 calc R U . . .
C158 C 1.4175(3) 0.8570(2) 0.1675(2) 0.0598(13) Uani 1 1 d D U . . .
C160 C 1.4266(8) 0.9426(4) 0.1423(4) 0.206(5) Uani 1 1 d D U . . .
H16C H 1.447633 0.958454 0.179434 0.309 Uiso 1 1 calc R U . . .
H16D H 1.449335 0.968659 0.124973 0.309 Uiso 1 1 calc R U . . .
H16E H 1.374300 0.933430 0.127578 0.309 Uiso 1 1 calc R U . . .
C161 C 1.4114(8) 0.8687(4) 0.0828(4) 0.252(7) Uani 1 1 d D U . . .
H16F H 1.421292 0.836393 0.079613 0.378 Uiso 1 1 calc R U . . .
H16G H 1.358837 0.858608 0.067329 0.378 Uiso 1 1 calc R U . . .
H16H H 1.433872 0.893837 0.064725 0.378 Uiso 1 1 calc R U . . .
C162 C 1.5211(6) 0.9216(5) 0.1575(4) 0.228(7) Uani 1 1 d D U . . .
H16I H 1.538692 0.938351 0.194112 0.341 Uiso 1 1 calc R U . . .
H16J H 1.542213 0.895552 0.154624 0.341 Uiso 1 1 calc R U . . .
H16K H 1.535494 0.949545 0.138832 0.341 Uiso 1 1 calc R U . . .
C163 C 1.3698(3) 0.8015(2) 0.1475(2) 0.0603(13) Uani 1 1 d . . . . .
H163 H 1.352463 0.786979 0.111548 0.072 Uiso 1 1 calc R U . . .
C164 C 1.3732(3) 0.7881(2) 0.2305(2) 0.0581(13) Uani 1 1 d . . . . .
H164 H 1.358577 0.765423 0.251939 0.070 Uiso 1 1 calc R U . . .
C165 C 1.3476(2) 0.76777(18) 0.1780(2) 0.0513(12) Uani 1 1 d . . . . .
C166 C 1.3004(3) 0.70956(19) 0.1553(2) 0.0579(13) Uani 1 1 d . . . . .
C167 C 1.2452(3) 0.6821(2) 0.1709(2) 0.0728(16) Uani 1 1 d . . . . .
H167 H 1.238665 0.700649 0.197096 0.087 Uiso 1 1 calc R U . . .
C168 C 1.3097(3) 0.6808(2) 0.1187(2) 0.0597(13) Uani 1 1 d . . . . .
H168 H 1.346598 0.698301 0.107475 0.072 Uiso 1 1 calc R U . . .
C169 C 1.2013(3) 0.6294(2) 0.1489(2) 0.0760(16) Uani 1 1 d . . . . .
H169 H 1.162592 0.612489 0.158680 0.091 Uiso 1 1 calc R U . . .
C170 C 1.2658(3) 0.6265(2) 0.0980(2) 0.0670(15) Uani 1 1 d . . . . .
H170 H 1.273749 0.607480 0.072911 0.080 Uiso 1 1 calc R U . . .
C171 C 1.2109(3) 0.5990(2) 0.1124(2) 0.0704(15) Uani 1 1 d . . . . .
C172 C 1.1615(3) 0.5422(2) 0.0882(3) 0.0785(17) Uani 1 1 d . . . . .
C173 C 1.0898(3) 0.5218(2) 0.0816(3) 0.0809(17) Uani 1 1 d . . . . .
H173 H 1.072198 0.545084 0.094010 0.097 Uiso 1 1 calc R U . . .
C174 C 1.1841(4) 0.5068(3) 0.0692(3) 0.115(2) Uani 1 1 d . U . . .
H174 H 1.233766 0.518878 0.075011 0.138 Uiso 1 1 calc R U . . .
C175 C 1.0430(3) 0.4691(2) 0.0577(3) 0.092(2) Uani 1 1 d . . . . .
C176 C 1.1357(4) 0.4525(3) 0.0408(3) 0.125(3) Uani 1 1 d D U . . .
C177 C 1.0680(4) 0.4367(3) 0.0383(4) 0.119(3) Uani 1 1 d . U . . .
H177 H 1.035294 0.400361 0.021879 0.143 Uiso 1 1 calc R U . . .
C178 C 1.1654(4) 0.4163(3) 0.0221(4) 0.166(4) Uani 1 1 d D U . . .
C179 C 1.1090(5) 0.3600(3) 0.0001(5) 0.226(6) Uani 1 1 d D U . . .
H17A H 1.092884 0.346440 0.026613 0.339 Uiso 1 1 calc R U . . .
H17B H 1.067506 0.359629 -0.029664 0.339 Uiso 1 1 calc R U . . .
H17C H 1.129476 0.336877 -0.011136 0.339 Uiso 1 1 calc R U . . .
C180 C 1.2291(6) 0.4157(5) 0.0675(5) 0.259(8) Uani 1 1 d D U . . .
H18A H 1.266615 0.452446 0.082393 0.388 Uiso 1 1 calc R U . . .
H18B H 1.212979 0.401823 0.093904 0.388 Uiso 1 1 calc R U . . .
H18C H 1.248986 0.392501 0.055659 0.388 Uiso 1 1 calc R U . . .
C181 C 1.1913(8) 0.4383(4) -0.0173(5) 0.299(10) Uani 1 1 d D U . . .
H18D H 1.228151 0.475193 -0.002021 0.449 Uiso 1 1 calc R U . . .
H18E H 1.212266 0.415679 -0.028679 0.449 Uiso 1 1 calc R U . . .
H18F H 1.150296 0.438431 -0.047207 0.449 Uiso 1 1 calc R U . . .
C182 C 0.9646(4) 0.4464(3) 0.0492(3) 0.100(2) Uani 1 1 d . . . . .
C183 C 1.1972(3) 1.0107(2) 0.5020(2) 0.0664(14) Uani 1 1 d . . . . .
C184 C 1.1291(3) 1.0173(2) 0.4740(2) 0.0646(14) Uani 1 1 d . . . . .
C185 C 1.1256(3) 1.0660(2) 0.4864(2) 0.0726(15) Uani 1 1 d . . . . .
H185 H 1.167833 1.094192 0.511952 0.087 Uiso 1 1 calc R U . . .
C186 C 1.0643(3) 1.0761(2) 0.4639(2) 0.0746(16) Uani 1 1 d D . . . .
C187 C 1.0597(3) 1.1307(2) 0.4764(2) 0.0807(17) Uani 1 1 d D . . . .
C188 C 1.0422(4) 1.1523(3) 0.4269(3) 0.108(2) Uani 1 1 d D . . . .
H18G H 1.081196 1.158129 0.415234 0.162 Uiso 1 1 calc R U . . .
H18H H 0.996343 1.126090 0.399809 0.162 Uiso 1 1 calc R U . . .
H18I H 1.037847 1.186490 0.433942 0.162 Uiso 1 1 calc R U . . .
C189 C 0.9993(4) 1.1216(3) 0.4946(3) 0.111(2) Uani 1 1 d D . . . .
H18J H 0.953574 1.094866 0.467812 0.167 Uiso 1 1 calc R U . . .
H18K H 1.010984 1.108427 0.526660 0.167 Uiso 1 1 calc R U . . .
H18L H 0.994283 1.155641 0.501036 0.167 Uiso 1 1 calc R U . . .
C190 C 1.1309(4) 1.1722(2) 0.5179(3) 0.106(2) Uani 1 1 d D . . . .
H19A H 1.169723 1.177907 0.506043 0.159 Uiso 1 1 calc R U . . .
H19B H 1.126110 1.206296 0.524372 0.159 Uiso 1 1 calc R U . . .
H19C H 1.142810 1.159082 0.549996 0.159 Uiso 1 1 calc R U . . .
C191 C 1.0031(3) 1.0326(2) 0.4277(3) 0.0807(17) Uani 1 1 d . . . . .
H191 H 0.959198 1.037438 0.412010 0.097 Uiso 1 1 calc R U . . .
C192 C 1.0677(3) 0.9758(2) 0.4357(2) 0.0719(16) Uani 1 1 d . . . . .
H192 H 1.069335 0.942685 0.424632 0.086 Uiso 1 1 calc R U . . .
C193 C 1.0034(3) 0.9841(2) 0.4141(2) 0.0742(16) Uani 1 1 d . . . . .
C194 C 0.9380(3) 0.9378(2) 0.3737(3) 0.0708(16) Uani 1 1 d . . . . .
C195 C 0.9401(3) 0.9125(2) 0.3319(3) 0.0805(17) Uani 1 1 d . . . . .
H195 H 0.982864 0.925892 0.325867 0.097 Uiso 1 1 calc R U . . .
C196 C 0.8745(3) 0.9192(2) 0.3827(3) 0.0785(17) Uani 1 1 d . . . . .
H196 H 0.871338 0.936852 0.411212 0.094 Uiso 1 1 calc R U . . .
C197 C 0.8158(3) 0.8728(2) 0.3471(3) 0.0754(16) Uani 1 1 d . . . . .
H197 H 0.772350 0.859690 0.352238 0.090 Uiso 1 1 calc R U . . .
C198 C 0.8807(3) 0.8672(2) 0.2975(3) 0.0842(18) Uani 1 1 d . . . . .
H198 H 0.882952 0.850622 0.267920 0.101 Uiso 1 1 calc R U . . .
C199 C 0.8180(3) 0.8460(2) 0.3061(2) 0.0681(15) Uani 1 1 d . . . . .
C200 C 0.7565(3) 0.7955(2) 0.2724(2) 0.0700(15) Uani 1 1 d . . . . .
C201 C 0.7692(3) 0.7534(2) 0.2553(2) 0.0671(15) Uani 1 1 d . . . . .
H201 H 0.817769 0.757777 0.263337 0.081 Uiso 1 1 calc R U . . .
C202 C 0.6857(3) 0.7896(2) 0.2585(2) 0.0750(16) Uani 1 1 d . . . . .
H202 H 0.676863 0.819272 0.269526 0.090 Uiso 1 1 calc R U . . .
C203 C 0.7131(3) 0.7047(2) 0.2265(2) 0.0678(15) Uani 1 1 d . . . . .
C204 C 0.6267(3) 0.7416(2) 0.2288(2) 0.0729(16) Uani 1 1 d D . . . .
C205 C 0.6417(3) 0.6997(2) 0.2125(2) 0.0714(15) Uani 1 1 d . . . . .
H205 H 0.602769 0.666841 0.191341 0.086 Uiso 1 1 calc R U . . .
C206 C 0.5493(3) 0.7370(2) 0.2137(3) 0.0870(19) Uani 1 1 d D . . . .
C207 C 0.5400(4) 0.7534(5) 0.2624(4) 0.170(4) Uani 1 1 d D . . . .
H20A H 0.575585 0.790221 0.280490 0.254 Uiso 1 1 calc R U . . .
H20B H 0.490930 0.752036 0.252608 0.254 Uiso 1 1 calc R U . . .
H20C H 0.547638 0.728648 0.285212 0.254 Uiso 1 1 calc R U . . .
C208 C 0.5336(4) 0.7746(3) 0.1763(4) 0.149(4) Uani 1 1 d D . . . .
H20D H 0.569427 0.811670 0.192847 0.223 Uiso 1 1 calc R U . . .
H20E H 0.536666 0.762733 0.144201 0.223 Uiso 1 1 calc R U . . .
H20F H 0.484843 0.773190 0.168431 0.223 Uiso 1 1 calc R U . . .
C209 C 0.4935(3) 0.6804(3) 0.1874(4) 0.124(3) Uani 1 1 d D . . . .
H20G H 0.444841 0.679566 0.178489 0.186 Uiso 1 1 calc R U . . .
H20H H 0.497716 0.668500 0.155731 0.186 Uiso 1 1 calc R U . . .
H20I H 0.501706 0.656181 0.210846 0.186 Uiso 1 1 calc R U . . .
C210 C 0.7319(3) 0.6590(2) 0.2104(2) 0.0688(15) Uani 1 1 d . . . . .
C211 C 1.2659(3) 0.9525(2) 0.5031(2) 0.0604(13) Uani 1 1 d . . . . .
C212 C 1.3320(3) 0.98667(19) 0.5407(2) 0.0592(13) Uani 1 1 d . . . . .
H212 H 1.337811 1.020166 0.558184 0.071 Uiso 1 1 calc R U . . .
C213 C 1.2578(3) 0.9030(2) 0.4778(2) 0.0596(13) Uani 1 1 d . . . . .
H213 H 1.212101 0.879553 0.451418 0.071 Uiso 1 1 calc R U . . .
C214 C 1.3902(3) 0.97194(19) 0.55310(19) 0.0581(13) Uani 1 1 d . . . . .
H214 H 1.436173 0.995805 0.578933 0.070 Uiso 1 1 calc R U . . .
C215 C 1.3154(3) 0.88824(19) 0.49085(18) 0.0551(13) Uani 1 1 d . . . . .
C216 C 1.3827(3) 0.9236(2) 0.52879(19) 0.0572(13) Uani 1 1 d . . . . .
C217 C 1.4427(3) 0.90277(19) 0.53983(19) 0.0565(13) Uani 1 1 d . . . . .
H217 H 1.490779 0.928878 0.566581 0.068 Uiso 1 1 calc R U . . .
C218 C 1.3165(3) 0.83502(18) 0.46918(19) 0.0572(13) Uani 1 1 d . . . . .
C219 C 1.2433(3) 0.7952(2) 0.4262(2) 0.0680(15) Uani 1 1 d . . . . .
C220 C 1.4134(3) 0.8502(2) 0.5553(2) 0.0568(13) Uani 1 1 d . . . . .
C221 C 1.3471(3) 0.8129(2) 0.5182(2) 0.0599(13) Uani 1 1 d . . . . .
C222 C 1.3136(3) 0.7624(2) 0.5278(2) 0.0653(14) Uani 1 1 d . . . . .
H222 H 1.267514 0.737157 0.503282 0.078 Uiso 1 1 calc R U . . .
C223 C 1.4469(3) 0.8380(2) 0.6014(2) 0.0726(15) Uani 1 1 d . . . . .
H223 H 1.491616 0.864265 0.626715 0.087 Uiso 1 1 calc R U . . .
C224 C 1.3499(3) 0.7502(2) 0.5743(2) 0.0673(15) Uani 1 1 d . . . . .
C225 C 1.4168(3) 0.7883(2) 0.6118(2) 0.0752(16) Uani 1 1 d . . . . .
H225 H 1.440719 0.779941 0.643527 0.090 Uiso 1 1 calc R U . . .
C226 C 1.3776(3) 0.85188(19) 0.4504(2) 0.0559(13) Uani 1 1 d . . . . .
C227 C 1.4439(3) 0.88735(19) 0.4878(2) 0.0574(13) Uani 1 1 d . . . . .
C228 C 1.3706(3) 0.83613(19) 0.4010(2) 0.0606(13) Uani 1 1 d . . . . .
H228 H 1.324559 0.812636 0.375008 0.073 Uiso 1 1 calc R U . . .
C229 C 1.5047(3) 0.9053(2) 0.4766(2) 0.0630(14) Uani 1 1 d . . . . .
H229 H 1.550443 0.929060 0.502721 0.076 Uiso 1 1 calc R U . . .
C230 C 1.4317(3) 0.85475(19) 0.3887(2) 0.0603(13) Uani 1 1 d . . . . .
C231 C 1.4982(3) 0.8885(2) 0.4271(2) 0.0610(13) Uani 1 1 d . . . . .
H231 H 1.539871 0.900287 0.419622 0.073 Uiso 1 1 calc R U . . .
C232 C 0.8781(3) 0.4580(2) 0.0832(3) 0.0797(17) Uani 1 1 d . . . . .
C233 C 0.8146(3) 0.4245(2) 0.0426(3) 0.0824(17) Uani 1 1 d . . . . .
H233 H 0.815479 0.410383 0.011404 0.099 Uiso 1 1 calc R U . . .
C234 C 0.8768(3) 0.4788(2) 0.1291(2) 0.0706(15) Uani 1 1 d . . . . .
H234 H 0.920750 0.501563 0.157573 0.085 Uiso 1 1 calc R U . . .
C235 C 0.7498(3) 0.4115(2) 0.0467(2) 0.0802(17) Uani 1 1 d . . . . .
H235 H 0.706113 0.388232 0.018364 0.096 Uiso 1 1 calc R U . . .
C236 C 0.8108(3) 0.4661(2) 0.1329(2) 0.0642(14) Uani 1 1 d . . . . .
C237 C 0.7472(3) 0.4315(2) 0.0914(2) 0.0658(14) Uani 1 1 d . . . . .
C238 C 0.6797(3) 0.4166(2) 0.1030(2) 0.0638(14) Uani 1 1 d . . . . .
H238 H 0.634153 0.391579 0.073071 0.077 Uiso 1 1 calc R U . . .
C239 C 0.7989(2) 0.48260(19) 0.1806(2) 0.0596(14) Uani 1 1 d . . . . .
C240 C 0.8684(3) 0.5226(3) 0.2262(3) 0.0700(16) Uani 1 1 d D . . . .
C241 C 0.6976(3) 0.3932(2) 0.1503(2) 0.0642(14) Uani 1 1 d . . . . .
C242 C 0.7610(3) 0.4275(2) 0.1925(2) 0.0626(14) Uani 1 1 d . . . . .
C243 C 0.6553(3) 0.3433(2) 0.1549(3) 0.0703(16) Uani 1 1 d . . . . .
H243 H 0.610087 0.321234 0.127116 0.084 Uiso 1 1 calc R U . . .
C244 C 0.7832(3) 0.4102(2) 0.2382(2) 0.0682(15) Uani 1 1 d . . . . .
H244 H 0.826049 0.433114 0.267331 0.082 Uiso 1 1 calc R U . . .
C245 C 0.6798(3) 0.3257(2) 0.2010(3) 0.0759(16) Uani 1 1 d . . . . .
H245 H 0.652778 0.290845 0.203964 0.091 Uiso 1 1 calc R U . . .
C246 C 0.7422(3) 0.3589(2) 0.2409(3) 0.0760(16) Uani 1 1 d . . . . .
C247 C 0.6763(3) 0.4685(2) 0.1214(2) 0.0613(14) Uani 1 1 d . . . . .
C248 C 0.7391(3) 0.5035(2) 0.1622(2) 0.0606(14) Uani 1 1 d . . . . .
C249 C 0.6149(3) 0.4796(2) 0.1046(2) 0.0648(14) Uani 1 1 d . . . . .
H249 H 0.571353 0.454526 0.077304 0.078 Uiso 1 1 calc R U . . .
C250 C 0.7415(3) 0.5523(2) 0.1848(2) 0.0596(13) Uani 1 1 d . . . . .
H250 H 0.784965 0.577527 0.212132 0.072 Uiso 1 1 calc R U . . .
C251 C 0.6168(3) 0.5264(2) 0.1271(2) 0.0693(15) Uani 1 1 d . . . . .
H251 H 0.574702 0.533997 0.115555 0.083 Uiso 1 1 calc R U . . .
C252 C 0.6811(3) 0.5631(2) 0.1672(2) 0.0636(14) Uani 1 1 d . . . . .
O11 O 1.4672(2) 0.42894(15) 0.81416(16) 0.0796(11) Uani 1 1 d . . . . .
O12 O 1.3815(2) 0.70093(19) 1.04166(17) 0.0899(12) Uani 1 1 d . . . . .
O13 O 1.8865(3) 0.7920(3) 1.0005(3) 0.148(2) Uani 1 1 d . U . . .
O14 O 1.6605(4) 0.7036(2) 0.8976(3) 0.152(2) Uani 1 1 d . U . . .
O15 O 1.6439(4) 0.7550(3) 0.9445(3) 0.149(2) Uani 1 1 d . U . . .
H15 H 1.648599 0.774716 0.923458 0.224 Uiso 1 1 calc R U . . .
O16 O 1.6548(4) 0.8705(2) 0.7167(3) 0.142(2) Uani 1 1 d . U . . .
H16 H 1.656674 0.840275 0.712081 0.213 Uiso 1 1 calc R U . . .
O17 O 1.7605(6) 0.9085(5) 0.7591(4) 0.327(8) Uani 1 1 d . U . . .
O18 O 2.0441(2) 1.1527(2) 0.8064(2) 0.1117(15) Uani 1 1 d . . . . .
O19 O 1.7476(5) 0.7783(3) 0.5260(3) 0.184(3) Uani 1 1 d . U . . .
O20 O 1.5016(2) 0.91092(17) 0.72257(18) 0.0874(12) Uani 1 1 d . . . . .
N7 N 1.5196(2) 0.98953(16) 0.69561(17) 0.0647(11) Uani 1 1 d . . . . .
H7 H 1.507851 1.017492 0.694861 0.078 Uiso 1 1 calc R U . . .
N8 N 1.9827(3) 1.0631(2) 0.79776(19) 0.0817(14) Uani 1 1 d . . . . .
H8 H 1.985156 1.036371 0.813222 0.098 Uiso 1 1 calc R U . . .
N9 N 1.6944(4) 0.7748(2) 0.5797(3) 0.113(2) Uani 1 1 d . . . . .
H9 H 1.669937 0.753684 0.594750 0.136 Uiso 1 1 calc R U . . .
N10 N 1.8958(2) 0.77805(19) 1.0786(2) 0.0801(14) Uani 1 1 d . . . . .
H10 H 1.924388 0.789425 1.111848 0.096 Uiso 1 1 calc R U . . .
N11 N 1.5527(3) 0.50986(18) 0.8235(2) 0.0789(13) Uani 1 1 d . . . . .
H11 H 1.577948 0.530361 0.808550 0.095 Uiso 1 1 calc R U . . .
N12 N 1.4343(2) 0.71992(16) 0.98614(16) 0.0608(11) Uani 1 1 d . . . . .
H12 H 1.438759 0.739168 0.962920 0.073 Uiso 1 1 calc R U . . .
C1 C 1.9225(4) 0.8011(3) 1.0481(3) 0.094(2) Uani 1 1 d . . . . .
C2 C 2.0009(3) 0.8406(3) 1.0704(3) 0.0859(18) Uani 1 1 d . . . . .
C3 C 2.0527(4) 0.8364(3) 1.1143(3) 0.092(2) Uani 1 1 d . . . . .
H3 H 2.038160 0.809244 1.132055 0.111 Uiso 1 1 calc R U . . .
C4 C 2.1286(3) 0.8724(3) 1.1338(2) 0.0833(17) Uani 1 1 d D . . . .
C5 C 2.1862(3) 0.8650(3) 1.1788(3) 0.0913(19) Uani 1 1 d D U . . .
C6 C 2.2052(6) 0.8216(5) 1.1623(4) 0.204(6) Uani 1 1 d D U . . .
H6A H 2.218310 0.828605 1.133036 0.306 Uiso 1 1 calc R U . . .
H6B H 2.246405 0.820385 1.191176 0.306 Uiso 1 1 calc R U . . .
H6C H 2.163502 0.786901 1.151650 0.306 Uiso 1 1 calc R U . . .
C7 C 2.2563(6) 0.9166(5) 1.2015(5) 0.252(8) Uani 1 1 d D U . . .
H7A H 2.246160 0.946644 1.212998 0.379 Uiso 1 1 calc R U . . .
H7B H 2.292719 0.911298 1.230989 0.379 Uiso 1 1 calc R U . . .
H7C H 2.274740 0.924857 1.174804 0.379 Uiso 1 1 calc R U . . .
C8 C 2.1655(6) 0.8568(6) 1.2234(4) 0.202(6) Uani 1 1 d D U . . .
H8A H 2.153414 0.886471 1.232950 0.304 Uiso 1 1 calc R U . . .
H8B H 2.123393 0.822574 1.213447 0.304 Uiso 1 1 calc R U . . .
H8C H 2.206295 0.856059 1.252972 0.304 Uiso 1 1 calc R U . . .
C9 C 2.0211(3) 0.8797(3) 1.0447(3) 0.095(2) Uani 1 1 d . . . . .
H9A H 1.985372 0.881243 1.013869 0.114 Uiso 1 1 calc R U . . .
C10 C 2.1444(3) 0.9120(3) 1.1069(3) 0.0875(18) Uani 1 1 d . . . . .
H10A H 2.193171 0.937291 1.118735 0.105 Uiso 1 1 calc R U . . .
C11 C 2.0909(3) 0.9167(3) 1.0619(3) 0.0887(18) Uani 1 1 d . . . . .
C12 C 2.1108(4) 0.9584(3) 1.0332(3) 0.096(2) Uani 1 1 d D . . . .
C17 C 2.1392(4) 1.0343(3) 0.9706(3) 0.0897(19) Uani 1 1 d D . . . .
C18 C 2.1529(3) 1.0720(3) 0.9379(3) 0.0851(18) Uani 1 1 d . . . . .
C19 C 2.0929(3) 1.0755(3) 0.8991(3) 0.0905(19) Uani 1 1 d . . . . .
H19 H 2.045434 1.055544 0.896549 0.109 Uiso 1 1 calc R U . . .
C20 C 2.2210(3) 1.1019(2) 0.9398(2) 0.0800(17) Uani 1 1 d . . . . .
H20 H 2.262089 1.100601 0.966494 0.096 Uiso 1 1 calc R U . . .
C21 C 2.1021(3) 1.1077(2) 0.8647(2) 0.0800(17) Uani 1 1 d . . . . .
C22 C 2.2321(3) 1.1325(2) 0.9060(3) 0.0784(17) Uani 1 1 d . . . . .
C23 C 2.1719(3) 1.1375(2) 0.8682(2) 0.0816(17) Uani 1 1 d . . . . .
H23 H 2.178669 1.160715 0.845246 0.098 Uiso 1 1 calc R U . . .
C24 C 2.3073(3) 1.1615(2) 0.9041(3) 0.0804(17) Uani 1 1 d . . . . .
C25 C 2.3074(4) 1.1289(3) 0.8586(4) 0.122(3) Uani 1 1 d . . . . .
H25A H 2.268383 1.127586 0.826505 0.183 Uiso 1 1 calc R U . . .
H25B H 2.354173 1.145897 0.856410 0.183 Uiso 1 1 calc R U . . .
H25C H 2.299781 1.092195 0.863495 0.183 Uiso 1 1 calc R U . . .
C26 C 2.3215(3) 1.2190(2) 0.8968(3) 0.0922(19) Uani 1 1 d . . . . .
H26A H 2.321556 1.240351 0.926079 0.138 Uiso 1 1 calc R U . . .
H26B H 2.368733 1.235188 0.895155 0.138 Uiso 1 1 calc R U . . .
H26C H 2.283360 1.218364 0.864529 0.138 Uiso 1 1 calc R U . . .
C27 C 2.3678(4) 1.1640(3) 0.9545(4) 0.126(3) Uani 1 1 d . . . . .
H27A H 2.367223 1.185145 0.983605 0.189 Uiso 1 1 calc R U . . .
H27B H 2.360362 1.127412 0.959697 0.189 Uiso 1 1 calc R U . . .
H27C H 2.414753 1.181114 0.952613 0.189 Uiso 1 1 calc R U . . .
C28 C 2.0401(3) 1.1100(3) 0.8202(3) 0.0816(17) Uani 1 1 d . . . . .
C29 C 1.3855(3) 0.7207(2) 1.0046(2) 0.0668(14) Uani 1 1 d . . . . .
C30 C 1.3333(3) 0.7455(2) 0.9787(2) 0.0616(14) Uani 1 1 d . . . . .
C31 C 1.2757(3) 0.7384(2) 0.9937(2) 0.0640(14) Uani 1 1 d . . . . .
C32 C 1.2274(3) 0.7613(2) 0.9721(2) 0.0673(14) Uani 1 1 d D . . . .
C33 C 1.1618(3) 0.7543(2) 0.9861(2) 0.0776(16) Uani 1 1 d D . . . .
C34 C 1.0925(3) 0.7186(4) 0.9396(3) 0.130(3) Uani 1 1 d D . . . .
H34A H 1.093436 0.683327 0.931278 0.195 Uiso 1 1 calc R U . . .
H34B H 1.050647 0.713926 0.947759 0.195 Uiso 1 1 calc R U . . .
H34C H 1.088526 0.735477 0.909830 0.195 Uiso 1 1 calc R U . . .
C35 C 1.1621(5) 0.8103(3) 1.0004(4) 0.131(3) Uani 1 1 d D . . . .
H35A H 1.207212 0.832666 1.030389 0.197 Uiso 1 1 calc R U . . .
H35B H 1.158505 0.827692 0.970881 0.197 Uiso 1 1 calc R U . . .
H35C H 1.120626 0.806141 1.008810 0.197 Uiso 1 1 calc R U . . .
C36 C 1.1671(3) 0.7270(3) 1.0333(2) 0.0886(19) Uani 1 1 d D . . . .
H36A H 1.211780 0.749771 1.063479 0.133 Uiso 1 1 calc R U . . .
H36B H 1.125142 0.722445 1.041110 0.133 Uiso 1 1 calc R U . . .
H36C H 1.167856 0.691677 1.024766 0.133 Uiso 1 1 calc R U . . .
C37 C 1.2341(3) 0.7905(2) 0.9335(2) 0.0789(16) Uani 1 1 d . . . . .
C38 C 1.3410(3) 0.7741(2) 0.9407(2) 0.0716(15) Uani 1 1 d . . . . .
C39 C 1.2901(3) 0.7968(2) 0.9184(2) 0.0741(16) Uani 1 1 d . . . . .
C40 C 1.2989(3) 0.8273(2) 0.8773(2) 0.0784(17) Uani 1 1 d . . . . .
C41 C 1.3144(4) 0.8074(3) 0.8395(3) 0.0869(18) Uani 1 1 d . . . . .
H41 H 1.315309 0.772592 0.837531 0.104 Uiso 1 1 calc R U . . .
C42 C 1.2910(4) 0.8752(3) 0.8765(3) 0.096(2) Uani 1 1 d . . . . .
H42 H 1.276477 0.888434 0.900755 0.115 Uiso 1 1 calc R U . . .
C43 C 1.3289(4) 0.8368(3) 0.8043(3) 0.094(2) Uani 1 1 d . . . . .
H43 H 1.340913 0.822417 0.779045 0.113 Uiso 1 1 calc R U . . .
C44 C 1.3042(4) 0.9044(3) 0.8407(3) 0.099(2) Uani 1 1 d . . . . .
H44 H 1.297949 0.937320 0.840426 0.119 Uiso 1 1 calc R U . . .
C45 C 1.3261(3) 0.8870(2) 0.8052(2) 0.0744(16) Uani 1 1 d . . . . .
C46 C 1.3459(3) 0.9207(2) 0.7690(2) 0.0707(15) Uani 1 1 d . . . . .
C47 C 1.4015(3) 0.9202(2) 0.7561(2) 0.0640(14) Uani 1 1 d . . . . .
H47 H 1.425616 0.897636 0.769366 0.077 Uiso 1 1 calc R U . . .
C48 C 1.3093(3) 0.9535(2) 0.7481(2) 0.0693(15) Uani 1 1 d . . . . .
H48 H 1.270004 0.953162 0.755974 0.083 Uiso 1 1 calc R U . . .
C49 C 1.4223(3) 0.9519(2) 0.7244(2) 0.0616(14) Uani 1 1 d . . . . .
C50 C 1.3296(3) 0.98610(19) 0.7163(2) 0.0637(14) Uani 1 1 d D . . . .
C51 C 1.3868(3) 0.9851(2) 0.7050(2) 0.0640(14) Uani 1 1 d . . . . .
H51 H 1.402027 1.007477 0.683612 0.077 Uiso 1 1 calc R U . . .
C52 C 1.2906(3) 1.0217(2) 0.6946(2) 0.0692(15) Uani 1 1 d D . . . .
C53 C 1.2268(5) 0.9909(3) 0.6450(3) 0.151(4) Uani 1 1 d D . . . .
H53A H 1.242769 0.977300 0.620652 0.227 Uiso 1 1 calc R U . . .
H53B H 1.192254 0.960548 0.651450 0.227 Uiso 1 1 calc R U . . .
H53C H 1.203257 1.014630 0.630091 0.227 Uiso 1 1 calc R U . . .
C54 C 1.3373(4) 1.0701(3) 0.6798(4) 0.125(3) Uani 1 1 d D . . . .
H54A H 1.381011 1.092680 0.710753 0.188 Uiso 1 1 calc R U . . .
H54B H 1.351270 1.056932 0.653911 0.188 Uiso 1 1 calc R U . . .
H54C H 1.309356 1.091293 0.665446 0.188 Uiso 1 1 calc R U . . .
C55 C 1.2696(7) 1.0438(4) 0.7339(4) 0.197(6) Uani 1 1 d D . . . .
H55A H 1.313050 1.063769 0.765894 0.296 Uiso 1 1 calc R U . . .
H55B H 1.246524 1.068116 0.719942 0.296 Uiso 1 1 calc R U . . .
H55C H 1.235521 1.014034 0.741301 0.296 Uiso 1 1 calc R U . . .
C56 C 1.4848(3) 0.9490(2) 0.7145(2) 0.0633(14) Uani 1 1 d . . . . .
C57 C 1.5008(3) 0.4607(2) 0.7941(3) 0.0680(15) Uani 1 1 d . . . . .
C58 C 1.4868(3) 0.4478(2) 0.7393(2) 0.0709(15) Uani 1 1 d . . . . .
C59 C 1.4234(3) 0.4027(2) 0.7057(3) 0.0790(17) Uani 1 1 d . . . . .
H59 H 1.392920 0.381191 0.720230 0.095 Uiso 1 1 calc R U . . .
C60 C 1.4036(3) 0.3883(2) 0.6533(3) 0.0841(17) Uani 1 1 d D . . . .
C61 C 1.3357(4) 0.3401(3) 0.6180(3) 0.107(2) Uani 1 1 d D U . . .
C62 C 1.2919(6) 0.3551(5) 0.5716(4) 0.197(5) Uani 1 1 d D U . . .
H62A H 1.323386 0.375444 0.555814 0.296 Uiso 1 1 calc R U . . .
H62B H 1.253558 0.322317 0.546300 0.296 Uiso 1 1 calc R U . . .
H62C H 1.269888 0.377368 0.582155 0.296 Uiso 1 1 calc R U . . .
C63 C 1.3594(7) 0.3002(4) 0.5933(5) 0.199(5) Uani 1 1 d D U . . .
H63A H 1.389105 0.319164 0.575752 0.298 Uiso 1 1 calc R U . . .
H63B H 1.387762 0.286682 0.620610 0.298 Uiso 1 1 calc R U . . .
H63C H 1.316221 0.269835 0.568158 0.298 Uiso 1 1 calc R U . . .
C64 C 1.2920(6) 0.3096(4) 0.6434(4) 0.200(5) Uani 1 1 d D U . . .
H64A H 1.322896 0.300693 0.673523 0.300 Uiso 1 1 calc R U . . .
H64B H 1.270038 0.331340 0.654868 0.300 Uiso 1 1 calc R U . . .
H64C H 1.253708 0.276289 0.619013 0.300 Uiso 1 1 calc R U . . .
C65 C 1.5320(3) 0.4788(2) 0.7186(3) 0.0741(16) Uani 1 1 d . . . . .
H65 H 1.575690 0.508523 0.740467 0.089 Uiso 1 1 calc R U . . .
C66 C 1.4501(4) 0.4215(3) 0.6343(3) 0.0883(18) Uani 1 1 d . . . . .
H66 H 1.437779 0.412946 0.598161 0.106 Uiso 1 1 calc R U . . .
C67 C 1.5126(4) 0.4658(3) 0.6644(3) 0.0812(17) Uani 1 1 d . . . . .
C68 C 1.5588(4) 0.5012(3) 0.6428(3) 0.0887(18) Uani 1 1 d . . . . .
C69 C 1.6358(5) 0.5200(3) 0.6678(3) 0.118(2) Uani 1 1 d . U . . .
H69 H 1.656478 0.506754 0.697094 0.142 Uiso 1 1 calc R U . . .
C70 C 1.5330(5) 0.5173(3) 0.5991(4) 0.127(3) Uani 1 1 d . U . . .
H70 H 1.481967 0.502955 0.579652 0.152 Uiso 1 1 calc R U . . .
C71 C 1.6810(5) 0.5565(4) 0.6511(4) 0.130(3) Uani 1 1 d . U . . .
H71 H 1.732149 0.568128 0.668397 0.156 Uiso 1 1 calc R U . . .
C72 C 1.5787(5) 0.5553(4) 0.5795(4) 0.133(3) Uani 1 1 d . U . . .
H72 H 1.557739 0.564603 0.547579 0.159 Uiso 1 1 calc R U . . .
C73 C 1.6500(4) 0.5770(3) 0.6069(3) 0.0935(19) Uani 1 1 d . . . . .
C74 C 1.7010(4) 0.6194(3) 0.5928(3) 0.0866(18) Uani 1 1 d . . . . .
C75 C 1.7624(4) 0.6168(3) 0.5939(3) 0.109(2) Uani 1 1 d . . . . .
H75 H 1.771941 0.586111 0.602184 0.131 Uiso 1 1 calc R U . . .
C76 C 1.6872(4) 0.6636(3) 0.5799(3) 0.0918(19) Uani 1 1 d . . . . .
H76 H 1.643543 0.665645 0.578298 0.110 Uiso 1 1 calc R U . . .
C77 C 1.8133(4) 0.6583(4) 0.5831(3) 0.122(3) Uani 1 1 d D . . . .
C78 C 1.7368(4) 0.7059(3) 0.5691(3) 0.0900(19) Uani 1 1 d . . . . .
C79 C 1.7980(4) 0.7007(3) 0.5708(3) 0.104(2) Uani 1 1 d . . . . .
H79 H 1.831467 0.728577 0.563031 0.124 Uiso 1 1 calc R U . . .
C80 C 1.8896(6) 0.6619(5) 0.5910(5) 0.181(4) Uani 1 1 d D U . . .
C81 C 1.9512(9) 0.7146(7) 0.6320(7) 0.321(10) Uani 1 1 d D U . . .
H81A H 1.950000 0.713029 0.666018 0.482 Uiso 1 1 calc R U . . .
H81B H 1.998578 0.717135 0.634036 0.482 Uiso 1 1 calc R U . . .
H81C H 1.943390 0.746252 0.621272 0.482 Uiso 1 1 calc R U . . .
C82 C 1.8996(7) 0.6712(6) 0.5425(5) 0.221(6) Uani 1 1 d D U . . .
H82A H 1.888280 0.701952 0.532617 0.331 Uiso 1 1 calc R U . . .
H82B H 1.949948 0.678792 0.548527 0.331 Uiso 1 1 calc R U . . .
H82C H 1.867022 0.638946 0.514660 0.331 Uiso 1 1 calc R U . . .
C83 C 1.9038(6) 0.6165(5) 0.6137(5) 0.190(5) Uani 1 1 d D U . . .
H83A H 1.894968 0.615493 0.645210 0.285 Uiso 1 1 calc R U . . .
H83B H 1.871435 0.582222 0.588445 0.285 Uiso 1 1 calc R U . . .
H83C H 1.954361 0.622068 0.622312 0.285 Uiso 1 1 calc R U . . .
C84 C 1.7244(5) 0.7552(3) 0.5587(4) 0.126(3) Uani 1 1 d . . . . .
C85 C 1.9183(3) 1.0502(2) 0.7524(3) 0.0770(16) Uani 1 1 d . . . . .
C86 C 1.9172(3) 1.0797(2) 0.7140(3) 0.0762(16) Uani 1 1 d . . . . .
H86 H 1.957937 1.111558 0.719168 0.091 Uiso 1 1 calc R U . . .
C87 C 1.8545(3) 1.0610(2) 0.6677(2) 0.0710(15) Uani 1 1 d . . . . .
H87 H 1.853298 1.080132 0.640786 0.085 Uiso 1 1 calc R U . . .
C88 C 1.8574(3) 1.0056(2) 0.7461(2) 0.0696(15) Uani 1 1 d . . . . .
H88 H 1.858109 0.986909 0.773327 0.084 Uiso 1 1 calc R U . . .
C89 C 1.7941(3) 1.0151(2) 0.6603(2) 0.0669(15) Uani 1 1 d . . . . .
C90 C 1.7960(3) 0.9882(2) 0.7009(2) 0.0671(15) Uani 1 1 d . . . . .
C91 C 1.7249(3) 0.9928(2) 0.6143(2) 0.0670(14) Uani 1 1 d . . . . .
H91 H 1.725607 1.012867 0.586086 0.080 Uiso 1 1 calc R U . . .
C92 C 1.7217(3) 0.9406(2) 0.6867(2) 0.0637(14) Uani 1 1 d . . . . .
C93 C 1.7168(4) 0.9070(3) 0.7300(3) 0.086(2) Uani 1 1 d . . . . .
C94 C 1.6685(3) 0.9937(2) 0.6335(2) 0.0607(13) Uani 1 1 d . . . . .
C95 C 1.6647(3) 0.9651(2) 0.6716(2) 0.0628(14) Uani 1 1 d . . . . .
C96 C 1.6267(3) 1.0239(2) 0.6189(2) 0.0650(14) Uani 1 1 d . . . . .
H96 H 1.630540 1.044855 0.593825 0.078 Uiso 1 1 calc R U . . .
C97 C 1.6169(3) 0.9635(2) 0.6937(2) 0.0608(13) Uani 1 1 d . . . . .
H97 H 1.614418 0.943805 0.719799 0.073 Uiso 1 1 calc R U . . .
C98 C 1.5802(3) 1.0226(2) 0.6414(2) 0.0646(14) Uani 1 1 d . . . . .
H98 H 1.552448 1.043794 0.632358 0.078 Uiso 1 1 calc R U . . .
C99 C 1.5723(3) 0.9911(2) 0.6773(2) 0.0572(13) Uani 1 1 d . . . . .
C100 C 1.7076(3) 0.9330(2) 0.5970(2) 0.0721(16) Uani 1 1 d . . . . .
C101 C 1.7091(3) 0.9052(2) 0.6376(2) 0.0743(16) Uani 1 1 d . . . . .
C102 C 1.6974(3) 0.9074(3) 0.5491(2) 0.0776(16) Uani 1 1 d . . . . .
H102 H 1.694436 0.925733 0.521628 0.093 Uiso 1 1 calc R U . . .
C103 C 1.7012(3) 0.8522(2) 0.6292(3) 0.0829(18) Uani 1 1 d . . . . .
H103 H 1.700219 0.832623 0.655665 0.099 Uiso 1 1 calc R U . . .
C104 C 1.6949(3) 0.8274(3) 0.5822(3) 0.0847(18) Uani 1 1 d . . . . .
C105 C 1.6914(4) 0.8544(3) 0.5420(3) 0.0891(18) Uani 1 1 d . . . . .
H105 H 1.684831 0.836579 0.509458 0.107 Uiso 1 1 calc R U . . .
C106 C 1.5696(3) 0.5307(2) 0.8749(2) 0.0679(15) Uani 1 1 d . . . . .
C107 C 1.5722(3) 0.4999(2) 0.9118(2) 0.0691(15) Uani 1 1 d . . . . .
H107 H 1.562616 0.462822 0.902668 0.083 Uiso 1 1 calc R U . . .
C108 C 1.5873(3) 0.5870(2) 0.8893(3) 0.0689(15) Uani 1 1 d . . . . .
H108 H 1.586757 0.608721 0.864369 0.083 Uiso 1 1 calc R U . . .
C109 C 1.5889(3) 0.5232(2) 0.9621(2) 0.0678(15) Uani 1 1 d . . . . .
H109 H 1.590289 0.501977 0.987428 0.081 Uiso 1 1 calc R U . . .
C110 C 1.6052(3) 0.6091(2) 0.9398(2) 0.0616(14) Uani 1 1 d . . . . .
C111 C 1.6034(3) 0.5770(2) 0.9757(2) 0.0609(14) Uani 1 1 d . . . . .
C112 C 1.6210(3) 0.6067(2) 1.0292(2) 0.0645(14) Uani 1 1 d . . . . .
C113 C 1.6274(3) 0.66906(19) 0.9635(2) 0.0601(13) Uani 1 1 d . . . . .
C114 C 1.6340(3) 0.7080(2) 0.9254(3) 0.0710(17) Uani 1 1 d . . . . .
C115 C 1.5713(3) 0.66866(19) 0.9861(2) 0.0582(13) Uani 1 1 d . . . . .
C116 C 1.5700(3) 0.6355(2) 1.0216(2) 0.0615(14) Uani 1 1 d . . . . .
C117 C 1.5272(3) 0.69534(19) 0.9748(2) 0.0620(14) Uani 1 1 d . . . . .
H117 H 1.527663 0.717019 0.949942 0.074 Uiso 1 1 calc R U . . .
C118 C 1.5241(3) 0.6305(2) 1.0460(2) 0.0639(14) Uani 1 1 d . . . . .
H118 H 1.522878 0.607498 1.069800 0.077 Uiso 1 1 calc R U . . .
C119 C 1.4795(3) 0.6910(2) 1.0004(2) 0.0579(13) Uani 1 1 d . . . . .
C120 C 1.4792(3) 0.6588(2) 1.0362(2) 0.0653(14) Uani 1 1 d . . . . .
H120 H 1.448772 0.655871 1.054005 0.078 Uiso 1 1 calc R U . . .
C121 C 1.7005(3) 0.6857(2) 1.0111(2) 0.0622(14) Uani 1 1 d . . . . .
C122 C 1.6964(3) 0.6526(2) 1.0464(2) 0.0691(15) Uani 1 1 d . . . . .
C123 C 1.7661(3) 0.7273(2) 1.0207(2) 0.0660(14) Uani 1 1 d . . . . .
H123 H 1.770033 0.749366 0.996510 0.079 Uiso 1 1 calc R U . . .
C124 C 1.7549(3) 0.6615(2) 1.0904(2) 0.0733(15) Uani 1 1 d . . . . .
H124 H 1.751535 0.638491 1.113915 0.088 Uiso 1 1 calc R U . . .
C125 C 1.8253(3) 0.7362(2) 1.0655(3) 0.0730(16) Uani 1 1 d . . . . .
C126 C 1.8204(3) 0.7046(3) 1.1012(3) 0.0820(17) Uani 1 1 d . . . . .
H126 H 1.861341 0.712156 1.132789 0.098 Uiso 1 1 calc R U . . .
C13A C 2.0670(7) 0.9904(5) 1.0172(5) 0.095(5) Uani 0.508(10) 1 d D . P A 1
H13A H 2.028896 0.987006 1.027694 0.114 Uiso 0.508(10) 1 calc R U P A 1
C14 C 2.1727(7) 0.9742(7) 1.0247(6) 0.105(5) Uani 0.508(10) 1 d D . P A 1
H14 H 2.206176 0.958229 1.038672 0.126 Uiso 0.508(10) 1 calc R U P A 1
C16A C 2.0832(6) 1.0254(5) 0.9864(5) 0.090(4) Uani 0.508(10) 1 d D . P A 1
H16A H 2.053852 1.045055 0.975105 0.109 Uiso 0.508(10) 1 calc R U P A 1
C159 C 2.1882(6) 1.0130(6) 0.9961(6) 0.099(5) Uani 0.508(10) 1 d D . P A 1
H159 H 2.233989 1.025223 0.994184 0.119 Uiso 0.508(10) 1 calc R U P A 1
C13 C 2.0689(7) 0.9409(6) 0.9748(6) 0.111(6) Uani 0.492(10) 1 d D . P A 2
H13 H 2.034955 0.904905 0.958016 0.134 Uiso 0.492(10) 1 calc R U P A 2
C14A C 2.1636(9) 1.0074(6) 1.0540(7) 0.115(6) Uani 0.492(10) 1 d D . P A 2
H14A H 2.194526 1.017103 1.089875 0.138 Uiso 0.492(10) 1 calc R U P A 2
C16 C 2.0833(6) 0.9805(6) 0.9476(6) 0.109(6) Uani 0.492(10) 1 d D . P A 2
H16B H 2.054505 0.971854 0.911352 0.131 Uiso 0.492(10) 1 calc R U P A 2
C253 C 2.1737(10) 1.0445(6) 1.0228(6) 0.123(6) Uani 0.492(10) 1 d D . P A 2
H253 H 2.207948 1.080305 1.039965 0.147 Uiso 0.492(10) 1 calc R U P A 2
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
C219 O4 H4 109.5 . . ?
C240 O7 H7D 109.5 . . ?
C155 N1 H1 116.3 . . ?
C155 N1 C230 127.4(4) . . ?
C230 N1 H1 116.3 . . ?
C183 N2 H2 116.1 . . ?
C183 N2 C211 127.9(5) . . ?
C211 N2 H2 116.1 . . ?
C127 N3 H3A 115.9 . . ?
C127 N3 C224 128.1(5) . . ?
C224 N3 H3A 115.9 . . ?
C154 N4 H4A 116.1 . . ?
C154 N4 C246 127.8(6) . . ?
C246 N4 H4A 116.1 . . ?
C210 N5 H5 116.2 . . ?
C210 N5 C252 127.7(5) . . ?
C252 N5 H5 116.2 . . ?
C182 N6 H6 116.8 . . ?
C182 N6 C232 126.3(5) . . ?
C232 N6 H6 116.8 . . ?
C158 C15 C162 109.4(6) . . ?
C160 C15 C158 110.8(6) . . ?
C160 C15 C162 95.3(8) . . ?
C161 C15 C158 114.8(5) . . ?
C161 C15 C160 112.6(8) . . ?
C161 C15 C162 112.4(8) . . ?
O2 C127 N3 121.5(6) . . ?
O2 C127 C128 117.7(7) . . ?
N3 C127 C128 120.8(7) . . ?
C129 C128 C127 119.2(7) . . ?
C130 C128 C127 121.0(7) . . ?
C130 C128 C129 119.9(6) . . ?
C128 C129 H129 119.2 . . ?
C137 C129 C128 121.6(7) . . ?
C137 C129 H129 119.2 . . ?
C128 C130 H130 119.1 . . ?
C128 C130 C131 121.8(6) . . ?
C131 C130 H130 119.1 . . ?
C130 C131 C132 121.2(7) . . ?
C136 C131 C130 113.8(6) . . ?
C136 C131 C132 124.8(6) . . ?
C131 C132 C133 109.0(6) . . ?
C131 C132 C134 110.5(6) . . ?
C131 C132 C135 114.3(7) . . ?
C134 C132 C133 109.7(8) . . ?
C134 C132 C135 107.5(7) . . ?
C135 C132 C133 105.5(7) . . ?
C132 C133 H13B 109.5 . . ?
C132 C133 H13C 109.5 . . ?
C132 C133 H13D 109.5 . . ?
H13B C133 H13C 109.5 . . ?
H13B C133 H13D 109.5 . . ?
H13C C133 H13D 109.5 . . ?
C132 C134 H13E 109.5 . . ?
C132 C134 H13F 109.5 . . ?
C132 C134 H13G 109.5 . . ?
H13E C134 H13F 109.5 . . ?
H13E C134 H13G 109.5 . . ?
H13F C134 H13G 109.5 . . ?
C132 C135 H13H 109.5 . . ?
C132 C135 H13I 109.5 . . ?
C132 C135 H13J 109.5 . . ?
H13H C135 H13I 109.5 . . ?
H13H C135 H13J 109.5 . . ?
H13I C135 H13J 109.5 . . ?
C131 C136 H136 117.4 . . ?
C137 C136 C131 125.2(6) . . ?
C137 C136 H136 117.4 . . ?
C129 C137 C136 117.7(6) . . ?
C129 C137 C138 121.0(7) . . ?
C136 C137 C138 121.1(6) . . ?
C139 C138 C137 118.4(7) . . ?
C140 C138 C137 126.4(7) . . ?
C140 C138 C139 115.2(7) . . ?
C138 C139 H139 119.2 . . ?
C141 C139 C138 121.6(8) . . ?
C141 C139 H139 119.2 . . ?
C138 C140 H140 119.3 . . ?
C138 C140 C142 121.5(7) . . ?
C142 C140 H140 119.3 . . ?
C139 C141 H141 119.8 . . ?
C143 C141 C139 120.4(8) . . ?
C143 C141 H141 119.8 . . ?
C140 C142 H142 118.2 . . ?
C143 C142 C140 123.7(7) . . ?
C143 C142 H142 118.2 . . ?
C141 C143 C144 119.3(7) . . ?
C142 C143 C141 116.7(7) . . ?
C142 C143 C144 123.8(7) . . ?
C145 C144 C143 118.9(6) . . ?
C145 C144 C146 117.3(6) . . ?
C146 C144 C143 123.7(7) . . ?
C144 C145 H145 119.7 . . ?
C144 C145 C147 120.6(6) . . ?
C147 C145 H145 119.7 . . ?
C144 C146 H146 118.2 . . ?
C149 C146 C144 123.7(6) . . ?
C149 C146 H146 118.2 . . ?
C145 C147 C154 121.3(6) . . ?
C148 C147 C145 120.0(6) . . ?
C148 C147 C154 118.7(6) . . ?
C147 C148 H148 119.5 . . ?
C147 C148 C149 121.1(6) . . ?
C149 C148 H148 119.5 . . ?
C146 C149 C148 117.3(5) . . ?
C146 C149 C150 123.0(6) . . ?
C148 C149 C150 119.4(5) . . ?
C149 C150 C151 106.8(5) . . ?
C149 C150 C152 112.1(5) . . ?
C149 C150 C153 111.7(5) . . ?
C151 C150 C152 110.0(5) . . ?
C153 C150 C151 109.5(6) . . ?
C153 C150 C152 106.7(5) . . ?
C150 C151 H15A 109.5 . . ?
C150 C151 H15B 109.5 . . ?
C150 C151 H15C 109.5 . . ?
H15A C151 H15B 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C150 C152 H15D 109.5 . . ?
C150 C152 H15E 109.5 . . ?
C150 C152 H15F 109.5 . . ?
H15D C152 H15E 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C150 C153 H15G 109.5 . . ?
C150 C153 H15H 109.5 . . ?
C150 C153 H15I 109.5 . . ?
H15G C153 H15H 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
O9 C154 N4 124.6(7) . . ?
O9 C154 C147 122.9(6) . . ?
N4 C154 C147 112.5(6) . . ?
O3 C155 N1 121.4(5) . . ?
O3 C155 C156 121.5(5) . . ?
N1 C155 C156 117.1(5) . . ?
C157 C156 C155 117.9(4) . . ?
C157 C156 C164 120.0(5) . . ?
C164 C156 C155 122.1(5) . . ?
C156 C157 H157 118.7 . . ?
C158 C157 C156 122.5(5) . . ?
C158 C157 H157 118.7 . . ?
C157 C158 C15 121.9(4) . . ?
C157 C158 C163 115.4(5) . . ?
C163 C158 C15 122.7(5) . . ?
C15 C160 H16C 109.5 . . ?
C15 C160 H16D 109.5 . . ?
C15 C160 H16E 109.5 . . ?
H16C C160 H16D 109.5 . . ?
H16C C160 H16E 109.5 . . ?
H16D C160 H16E 109.5 . . ?
C15 C161 H16F 109.5 . . ?
C15 C161 H16G 109.5 . . ?
C15 C161 H16H 109.5 . . ?
H16F C161 H16G 109.5 . . ?
H16F C161 H16H 109.5 . . ?
H16G C161 H16H 109.5 . . ?
C15 C162 H16I 109.5 . . ?
C15 C162 H16J 109.5 . . ?
C15 C162 H16K 109.5 . . ?
H16I C162 H16J 109.5 . . ?
H16I C162 H16K 109.5 . . ?
H16J C162 H16K 109.5 . . ?
C158 C163 H163 118.5 . . ?
C165 C163 C158 123.1(5) . . ?
C165 C163 H163 118.5 . . ?
C156 C164 H164 120.1 . . ?
C165 C164 C156 119.8(5) . . ?
C165 C164 H164 120.1 . . ?
C163 C165 C166 120.6(5) . . ?
C164 C165 C163 119.2(4) . . ?
C164 C165 C166 120.1(5) . . ?
C167 C166 C165 121.2(5) . . ?
C168 C166 C165 120.9(4) . . ?
C168 C166 C167 117.8(4) . . ?
C166 C167 H167 119.7 . . ?
C169 C167 C166 120.7(5) . . ?
C169 C167 H167 119.7 . . ?
C166 C168 H168 119.7 . . ?
C166 C168 C170 120.6(5) . . ?
C170 C168 H168 119.7 . . ?
C167 C169 H169 118.8 . . ?
C167 C169 C171 122.3(5) . . ?
C171 C169 H169 118.8 . . ?
C168 C170 H170 118.8 . . ?
C171 C170 C168 122.3(5) . . ?
C171 C170 H170 118.8 . . ?
C169 C171 C172 121.3(5) . . ?
C170 C171 C169 116.1(5) . . ?
C170 C171 C172 122.4(5) . . ?
C173 C172 C171 122.4(5) . . ?
C174 C172 C171 121.1(5) . . ?
C174 C172 C173 116.5(5) . . ?
C172 C173 H173 118.8 . . ?
C175 C173 C172 122.4(5) . . ?
C175 C173 H173 118.8 . . ?
C172 C174 H174 118.6 . . ?
C172 C174 C176 122.8(6) . . ?
C176 C174 H174 118.6 . . ?
C173 C175 C182 123.2(6) . . ?
C177 C175 C173 118.3(6) . . ?
C177 C175 C182 118.4(6) . . ?
C174 C176 C178 119.2(6) . . ?
C177 C176 C174 115.2(6) . . ?
C177 C176 C178 125.2(6) . . ?
C175 C177 H177 117.7 . . ?
C176 C177 C175 124.7(6) . . ?
C176 C177 H177 117.7 . . ?
C176 C178 C180 108.9(5) . . ?
C179 C178 C176 110.6(5) . . ?
C179 C178 C180 108.5(5) . . ?
C179 C178 C181 111.0(5) . . ?
C181 C178 C176 109.1(5) . . ?
C181 C178 C180 108.7(5) . . ?
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 . . ?
O10 C182 N6 124.7(6) . . ?
O10 C182 C175 119.9(6) . . ?
N6 C182 C175 115.4(6) . . ?
O1 C183 N2 122.6(5) . . ?
O1 C183 C184 119.2(5) . . ?
N2 C183 C184 118.3(5) . . ?
C185 C184 C183 118.9(5) . . ?
C185 C184 C192 118.6(5) . . ?
C192 C184 C183 122.4(5) . . ?
C184 C185 H185 118.1 . . ?
C186 C185 C184 123.8(5) . . ?
C186 C185 H185 118.1 . . ?
C185 C186 C187 124.6(5) . . ?
C185 C186 C191 115.6(5) . . ?
C191 C186 C187 119.8(5) . . ?
C188 C187 C186 108.4(5) . . ?
C189 C187 C186 108.8(5) . . ?
C189 C187 C188 109.6(5) . . ?
C189 C187 C190 109.8(5) . . ?
C190 C187 C186 111.9(5) . . ?
C190 C187 C188 108.4(5) . . ?
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 H19A 109.5 . . ?
C187 C190 H19B 109.5 . . ?
C187 C190 H19C 109.5 . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C186 C191 H191 118.5 . . ?
C193 C191 C186 123.1(5) . . ?
C193 C191 H191 118.5 . . ?
C184 C192 H192 120.7 . . ?
C184 C192 C193 118.7(5) . . ?
C193 C192 H192 120.7 . . ?
C191 C193 C192 120.0(5) . . ?
C191 C193 C194 123.0(5) . . ?
C192 C193 C194 116.9(5) . . ?
C195 C194 C193 122.5(5) . . ?
C195 C194 C196 120.2(5) . . ?
C196 C194 C193 117.2(6) . . ?
C194 C195 H195 119.4 . . ?
C194 C195 C198 121.2(5) . . ?
C198 C195 H195 119.4 . . ?
C194 C196 H196 121.7 . . ?
C194 C196 C197 116.7(6) . . ?
C197 C196 H196 121.7 . . ?
C196 C197 H197 118.1 . . ?
C199 C197 C196 123.7(5) . . ?
C199 C197 H197 118.1 . . ?
C195 C198 H198 119.8 . . ?
C195 C198 C199 120.4(6) . . ?
C199 C198 H198 119.8 . . ?
C197 C199 C198 117.6(5) . . ?
C197 C199 C200 121.1(5) . . ?
C198 C199 C200 121.3(6) . . ?
C201 C200 C199 120.1(5) . . ?
C201 C200 C202 118.8(5) . . ?
C202 C200 C199 121.1(5) . . ?
C200 C201 H201 119.3 . . ?
C200 C201 C203 121.5(5) . . ?
C203 C201 H201 119.3 . . ?
C200 C202 H202 118.8 . . ?
C200 C202 C204 122.4(5) . . ?
C204 C202 H202 118.8 . . ?
C201 C203 C205 118.7(5) . . ?
C201 C203 C210 118.3(5) . . ?
C205 C203 C210 123.0(5) . . ?
C202 C204 C206 120.7(5) . . ?
C205 C204 C202 117.1(5) . . ?
C205 C204 C206 122.1(5) . . ?
C203 C205 H205 119.3 . . ?
C204 C205 C203 121.4(5) . . ?
C204 C205 H205 119.3 . . ?
C204 C206 C207 109.3(6) . . ?
C204 C206 C208 109.8(5) . . ?
C207 C206 C208 109.4(7) . . ?
C209 C206 C204 112.7(5) . . ?
C209 C206 C207 107.3(6) . . ?
C209 C206 C208 108.4(6) . . ?
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 . . ?
O8 C210 N5 122.7(5) . . ?
O8 C210 C203 120.0(5) . . ?
N5 C210 C203 117.3(5) . . ?
C212 C211 N2 123.8(5) . . ?
C212 C211 C213 119.8(5) . . ?
C213 C211 N2 116.3(5) . . ?
C211 C212 H212 120.3 . . ?
C211 C212 C214 119.4(5) . . ?
C214 C212 H212 120.3 . . ?
C211 C213 H213 119.7 . . ?
C215 C213 C211 120.5(5) . . ?
C215 C213 H213 119.7 . . ?
C212 C214 H214 119.4 . . ?
C216 C214 C212 121.2(5) . . ?
C216 C214 H214 119.4 . . ?
C213 C215 C216 119.2(5) . . ?
C213 C215 C218 128.1(4) . . ?
C216 C215 C218 112.6(4) . . ?
C214 C216 C215 119.8(5) . . ?
C214 C216 C217 125.7(5) . . ?
C215 C216 C217 114.4(4) . . ?
C216 C217 H217 113.4 . . ?
C220 C217 C216 104.0(4) . . ?
C220 C217 H217 113.4 . . ?
C220 C217 C227 105.6(4) . . ?
C227 C217 C216 106.2(4) . . ?
C227 C217 H217 113.4 . . ?
C215 C218 C219 114.2(4) . . ?
C215 C218 C221 104.6(4) . . ?
C219 C218 C221 115.3(4) . . ?
C226 C218 C215 105.4(4) . . ?
C226 C218 C219 112.4(4) . . ?
C226 C218 C221 103.9(4) . . ?
O4 C219 C218 108.7(5) . . ?
O5 C219 O4 123.1(7) . . ?
O5 C219 C218 124.8(7) . . ?
C221 C220 C217 114.3(4) . . ?
C223 C220 C217 125.2(5) . . ?
C223 C220 C221 120.5(5) . . ?
C220 C221 C218 112.8(4) . . ?
C220 C221 C222 120.2(5) . . ?
C222 C221 C218 127.0(5) . . ?
C221 C222 H222 120.8 . . ?
C224 C222 C221 118.4(5) . . ?
C224 C222 H222 120.8 . . ?
C220 C223 H223 119.4 . . ?
C220 C223 C225 121.1(5) . . ?
C225 C223 H223 119.4 . . ?
N3 C224 C225 115.6(5) . . ?
C222 C224 N3 123.2(5) . . ?
C222 C224 C225 121.1(5) . . ?
C223 C225 C224 118.6(5) . . ?
C223 C225 H225 120.7 . . ?
C224 C225 H225 120.7 . . ?
C227 C226 C218 113.9(4) . . ?
C228 C226 C218 126.1(5) . . ?
C228 C226 C227 120.0(5) . . ?
C226 C227 C217 114.0(4) . . ?
C226 C227 C229 120.3(5) . . ?
C229 C227 C217 125.7(5) . . ?
C226 C228 H228 119.8 . . ?
C226 C228 C230 120.4(5) . . ?
C230 C228 H228 119.8 . . ?
C227 C229 H229 120.0 . . ?
C231 C229 C227 119.9(5) . . ?
C231 C229 H229 120.0 . . ?
N1 C230 C228 116.4(5) . . ?
C231 C230 N1 124.6(5) . . ?
C231 C230 C228 119.0(5) . . ?
C229 C231 H231 119.8 . . ?
C230 C231 C229 120.4(5) . . ?
C230 C231 H231 119.8 . . ?
C233 C232 N6 123.9(6) . . ?
C233 C232 C234 120.0(5) . . ?
C234 C232 N6 116.0(5) . . ?
C232 C233 H233 119.9 . . ?
C235 C233 C232 120.1(6) . . ?
C235 C233 H233 119.9 . . ?
C232 C234 H234 120.2 . . ?
C236 C234 C232 119.7(5) . . ?
C236 C234 H234 120.2 . . ?
C233 C235 H235 119.5 . . ?
C233 C235 C237 120.9(5) . . ?
C237 C235 H235 119.5 . . ?
C234 C236 C237 119.2(5) . . ?
C234 C236 C239 127.2(5) . . ?
C237 C236 C239 113.4(4) . . ?
C235 C237 C236 120.0(5) . . ?
C235 C237 C238 126.3(5) . . ?
C236 C237 C238 113.5(5) . . ?
C237 C238 H238 113.2 . . ?
C241 C238 C237 104.5(4) . . ?
C241 C238 H238 113.2 . . ?
C247 C238 C237 107.2(4) . . ?
C247 C238 H238 113.2 . . ?
C247 C238 C241 104.7(4) . . ?
C236 C239 C240 114.0(4) . . ?
C236 C239 C242 103.4(4) . . ?
C240 C239 C242 114.9(5) . . ?
C248 C239 C236 106.9(4) . . ?
C248 C239 C240 113.3(4) . . ?
C248 C239 C242 103.2(4) . . ?
O6 C240 O7 114.5(8) . . ?
O6 C240 C239 118.7(6) . . ?
O7 C240 C239 115.8(6) . . ?
C242 C241 C238 114.1(5) . . ?
C243 C241 C238 125.6(5) . . ?
C243 C241 C242 120.3(5) . . ?
C241 C242 C239 112.7(5) . . ?
C244 C242 C239 128.1(5) . . ?
C244 C242 C241 119.2(5) . . ?
C241 C243 H243 120.2 . . ?
C241 C243 C245 119.5(5) . . ?
C245 C243 H243 120.2 . . ?
C242 C244 H244 120.3 . . ?
C242 C244 C246 119.4(6) . . ?
C246 C244 H244 120.3 . . ?
C243 C245 H245 120.4 . . ?
C246 C245 C243 119.1(5) . . ?
C246 C245 H245 120.4 . . ?
C244 C246 N4 114.4(6) . . ?
C245 C246 N4 123.3(6) . . ?
C245 C246 C244 122.2(6) . . ?
C248 C247 C238 113.6(4) . . ?
C248 C247 C249 120.5(5) . . ?
C249 C247 C238 125.4(5) . . ?
C247 C248 C239 114.5(4) . . ?
C247 C248 C250 119.2(5) . . ?
C250 C248 C239 126.2(5) . . ?
C247 C249 H249 119.9 . . ?
C251 C249 C247 120.2(5) . . ?
C251 C249 H249 119.9 . . ?
C248 C250 H250 120.3 . . ?
C252 C250 C248 119.4(5) . . ?
C252 C250 H250 120.3 . . ?
C249 C251 H251 120.2 . . ?
C249 C251 C252 119.6(5) . . ?
C252 C251 H251 120.2 . . ?
C250 C252 N5 123.0(5) . . ?
C250 C252 C251 120.9(5) . . ?
C251 C252 N5 116.1(5) . . ?
C114 O15 H15 109.5 . . ?
C93 O16 H16 109.5 . . ?
C56 N7 H7 116.8 . . ?
C56 N7 C99 126.5(4) . . ?
C99 N7 H7 116.8 . . ?
C28 N8 H8 115.4 . . ?
C28 N8 C85 129.1(5) . . ?
C85 N8 H8 115.4 . . ?
C84 N9 H9 116.3 . . ?
C84 N9 C104 127.5(6) . . ?
C104 N9 H9 116.3 . . ?
C1 N10 H10 115.7 . . ?
C1 N10 C125 128.6(6) . . ?
C125 N10 H10 115.7 . . ?
C57 N11 H11 116.9 . . ?
C57 N11 C106 126.2(5) . . ?
C106 N11 H11 116.9 . . ?
C29 N12 H12 116.8 . . ?
C29 N12 C119 126.4(5) . . ?
C119 N12 H12 116.8 . . ?
O13 C1 N10 122.8(6) . . ?
O13 C1 C2 118.1(7) . . ?
N10 C1 C2 119.1(7) . . ?
C3 C2 C1 122.0(7) . . ?
C9 C2 C1 118.3(7) . . ?
C9 C2 C3 119.7(6) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(6) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 121.9(6) . . ?
C10 C4 C3 115.1(6) . . ?
C10 C4 C5 122.9(5) . . ?
C4 C5 C7 110.5(6) . . ?
C6 C5 C4 111.2(6) . . ?
C6 C5 C7 106.7(9) . . ?
C6 C5 C8 112.4(8) . . ?
C8 C5 C4 112.1(6) . . ?
C8 C5 C7 103.6(8) . . ?
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 118.9 . . ?
C11 C9 C2 122.2(7) . . ?
C11 C9 H9A 118.9 . . ?
C4 C10 H10A 118.4 . . ?
C4 C10 C11 123.1(6) . . ?
C11 C10 H10A 118.4 . . ?
C9 C11 C10 118.0(6) . . ?
C9 C11 C12 120.8(6) . . ?
C10 C11 C12 121.1(6) . . ?
C11 C12 C13A 119.4(8) . . ?
C11 C12 C13 115.1(7) . . ?
C14 C12 C11 124.5(8) . . ?
C14 C12 C13A 115.8(10) . . ?
C14A C12 C11 125.6(9) . . ?
C14A C12 C13 119.2(10) . . ?
C16A C17 C18 121.8(8) . . ?
C159 C17 C18 122.5(7) . . ?
C159 C17 C16A 114.5(10) . . ?
C16 C17 C18 119.9(9) . . ?
C253 C17 C18 126.2(9) . . ?
C253 C17 C16 113.9(10) . . ?
C19 C18 C17 118.0(6) . . ?
C20 C18 C17 124.5(6) . . ?
C20 C18 C19 117.4(6) . . ?
C18 C19 H19 119.7 . . ?
C21 C19 C18 120.6(6) . . ?
C21 C19 H19 119.7 . . ?
C18 C20 H20 118.1 . . ?
C22 C20 C18 123.8(6) . . ?
C22 C20 H20 118.1 . . ?
C19 C21 C23 120.1(6) . . ?
C19 C21 C28 123.0(6) . . ?
C23 C21 C28 116.8(6) . . ?
C20 C22 C23 118.6(6) . . ?
C20 C22 C24 124.3(6) . . ?
C23 C22 C24 117.1(6) . . ?
C21 C23 C22 119.4(6) . . ?
C21 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C22 107.3(5) . . ?
C25 C24 C26 108.9(6) . . ?
C25 C24 C27 110.2(6) . . ?
C26 C24 C22 112.5(5) . . ?
C27 C24 C22 109.9(6) . . ?
C27 C24 C26 108.0(5) . . ?
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 . . ?
O18 C28 N8 124.6(6) . . ?
O18 C28 C21 120.7(6) . . ?
N8 C28 C21 114.7(6) . . ?
O12 C29 N12 121.9(5) . . ?
O12 C29 C30 119.0(5) . . ?
N12 C29 C30 119.1(5) . . ?
C31 C30 C29 117.7(5) . . ?
C38 C30 C29 121.2(5) . . ?
C38 C30 C31 121.2(5) . . ?
C32 C31 C30 120.0(5) . . ?
C31 C32 C33 122.9(5) . . ?
C31 C32 C37 119.9(5) . . ?
C37 C32 C33 117.2(5) . . ?
C34 C33 C32 108.5(5) . . ?
C34 C33 C35 110.8(6) . . ?
C34 C33 C36 108.9(5) . . ?
C35 C33 C32 109.1(5) . . ?
C35 C33 C36 108.9(5) . . ?
C36 C33 C32 110.7(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C32 119.9(5) . . ?
C30 C38 C39 117.8(5) . . ?
C37 C39 C38 121.2(5) . . ?
C37 C39 C40 121.6(5) . . ?
C38 C39 C40 117.2(5) . . ?
C41 C40 C39 120.5(5) . . ?
C41 C40 C42 118.4(6) . . ?
C42 C40 C39 121.1(6) . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C43 121.3(6) . . ?
C43 C41 H41 119.3 . . ?
C40 C42 H42 119.9 . . ?
C40 C42 C44 120.2(6) . . ?
C44 C42 H42 119.9 . . ?
C41 C43 H43 119.6 . . ?
C41 C43 C45 120.8(6) . . ?
C45 C43 H43 119.6 . . ?
C42 C44 H44 119.1 . . ?
C45 C44 C42 121.8(6) . . ?
C45 C44 H44 119.1 . . ?
C43 C45 C46 121.2(5) . . ?
C44 C45 C43 117.0(6) . . ?
C44 C45 C46 121.7(5) . . ?
C47 C46 C45 119.6(5) . . ?
C47 C46 C48 119.0(5) . . ?
C48 C46 C45 121.4(5) . . ?
C46 C47 H47 119.5 . . ?
C49 C47 C46 120.9(5) . . ?
C49 C47 H47 119.5 . . ?
C46 C48 H48 119.4 . . ?
C50 C48 C46 121.1(5) . . ?
C50 C48 H48 119.4 . . ?
C47 C49 C51 119.4(5) . . ?
C47 C49 C56 115.8(5) . . ?
C51 C49 C56 124.7(5) . . ?
C48 C50 C51 117.9(5) . . ?
C48 C50 C52 120.7(5) . . ?
C51 C50 C52 121.3(5) . . ?
C49 C51 H51 119.2 . . ?
C50 C51 C49 121.6(5) . . ?
C50 C51 H51 119.2 . . ?
C50 C52 C54 112.7(5) . . ?
C53 C52 C50 109.7(4) . . ?
C53 C52 C54 104.2(6) . . ?
C53 C52 C55 112.1(7) . . ?
C55 C52 C50 110.4(5) . . ?
C55 C52 C54 107.5(6) . . ?
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 . . ?
O20 C56 N7 122.9(5) . . ?
O20 C56 C49 119.9(5) . . ?
N7 C56 C49 117.2(5) . . ?
O11 C57 N11 119.5(6) . . ?
O11 C57 C58 122.4(5) . . ?
N11 C57 C58 118.2(5) . . ?
C59 C58 C57 118.8(5) . . ?
C65 C58 C57 122.6(5) . . ?
C65 C58 C59 118.6(6) . . ?
C58 C59 H59 118.3 . . ?
C60 C59 C58 123.5(6) . . ?
C60 C59 H59 118.3 . . ?
C59 C60 C61 122.9(6) . . ?
C59 C60 C66 115.7(6) . . ?
C66 C60 C61 121.4(6) . . ?
C60 C61 C63 107.9(7) . . ?
C62 C61 C60 111.2(7) . . ?
C62 C61 C63 102.4(8) . . ?
C64 C61 C60 115.2(6) . . ?
C64 C61 C62 112.4(8) . . ?
C64 C61 C63 106.8(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 . . ?
C58 C65 H65 120.3 . . ?
C58 C65 C67 119.5(6) . . ?
C67 C65 H65 120.3 . . ?
C60 C66 H66 117.9 . . ?
C67 C66 C60 124.2(6) . . ?
C67 C66 H66 117.9 . . ?
C65 C67 C68 118.6(6) . . ?
C66 C67 C65 118.5(6) . . ?
C66 C67 C68 122.8(6) . . ?
C69 C68 C67 120.6(7) . . ?
C70 C68 C67 123.6(7) . . ?
C70 C68 C69 115.8(7) . . ?
C68 C69 H69 118.9 . . ?
C71 C69 C68 122.2(8) . . ?
C71 C69 H69 118.9 . . ?
C68 C70 H70 118.2 . . ?
C68 C70 C72 123.7(8) . . ?
C72 C70 H70 118.2 . . ?
C69 C71 H71 120.4 . . ?
C69 C71 C73 119.2(8) . . ?
C73 C71 H71 120.4 . . ?
C70 C72 H72 120.5 . . ?
C73 C72 C70 119.0(8) . . ?
C73 C72 H72 120.5 . . ?
C71 C73 C74 117.2(7) . . ?
C72 C73 C71 119.2(7) . . ?
C72 C73 C74 123.5(7) . . ?
C75 C74 C73 121.5(6) . . ?
C75 C74 C76 118.4(6) . . ?
C76 C74 C73 120.1(6) . . ?
C74 C75 H75 119.0 . . ?
C74 C75 C77 122.0(6) . . ?
C77 C75 H75 119.0 . . ?
C74 C76 H76 119.4 . . ?
C74 C76 C78 121.3(6) . . ?
C78 C76 H76 119.4 . . ?
C75 C77 C80 124.7(8) . . ?
C79 C77 C75 117.6(6) . . ?
C79 C77 C80 117.2(8) . . ?
C76 C78 C84 121.2(7) . . ?
C79 C78 C76 117.3(6) . . ?
C79 C78 C84 121.4(7) . . ?
C77 C79 C78 123.4(7) . . ?
C77 C79 H79 118.3 . . ?
C78 C79 H79 118.3 . . ?
C77 C80 C81 111.5(10) . . ?
C82 C80 C77 108.3(8) . . ?
C82 C80 C81 102.0(11) . . ?
C82 C80 C83 119.0(10) . . ?
C83 C80 C77 111.1(8) . . ?
C83 C80 C81 104.4(10) . . ?
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 . . ?
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 . . ?
O19 C84 C78 116.5(8) . . ?
N9 C84 O19 120.2(8) . . ?
N9 C84 C78 123.3(7) . . ?
C86 C85 N8 121.1(5) . . ?
C88 C85 N8 118.0(6) . . ?
C88 C85 C86 120.8(6) . . ?
C85 C86 H86 120.9 . . ?
C85 C86 C87 118.2(5) . . ?
C87 C86 H86 120.9 . . ?
C86 C87 H87 119.3 . . ?
C89 C87 C86 121.3(5) . . ?
C89 C87 H87 119.3 . . ?
C85 C88 H88 119.8 . . ?
C90 C88 C85 120.4(5) . . ?
C90 C88 H88 119.8 . . ?
C87 C89 C90 118.7(5) . . ?
C87 C89 C91 126.2(5) . . ?
C90 C89 C91 115.0(5) . . ?
C88 C90 C89 120.5(5) . . ?
C88 C90 C92 128.5(5) . . ?
C89 C90 C92 111.0(5) . . ?
C89 C91 H91 112.8 . . ?
C89 C91 C94 105.4(4) . . ?
C89 C91 C100 106.9(4) . . ?
C94 C91 H91 112.8 . . ?
C94 C91 C100 105.7(4) . . ?
C100 C91 H91 112.8 . . ?
C90 C92 C93 115.7(5) . . ?
C95 C92 C90 105.9(4) . . ?
C95 C92 C93 112.1(4) . . ?
C101 C92 C90 104.2(4) . . ?
C101 C92 C93 111.1(5) . . ?
C101 C92 C95 107.1(4) . . ?
O16 C93 C92 112.3(6) . . ?
O17 C93 O16 123.4(9) . . ?
O17 C93 C92 122.3(8) . . ?
C95 C94 C91 114.4(5) . . ?
C95 C94 C96 120.2(5) . . ?
C96 C94 C91 125.2(5) . . ?
C94 C95 C92 111.9(5) . . ?
C97 C95 C92 127.3(5) . . ?
C97 C95 C94 120.7(5) . . ?
C94 C96 H96 120.7 . . ?
C98 C96 C94 118.7(5) . . ?
C98 C96 H96 120.7 . . ?
C95 C97 H97 120.3 . . ?
C95 C97 C99 119.3(5) . . ?
C99 C97 H97 120.3 . . ?
C96 C98 H98 119.2 . . ?
C96 C98 C99 121.6(5) . . ?
C99 C98 H98 119.2 . . ?
C97 C99 N7 123.1(5) . . ?
C97 C99 C98 119.3(5) . . ?
C98 C99 N7 117.6(5) . . ?
C101 C100 C91 112.4(5) . . ?
C102 C100 C91 126.6(5) . . ?
C102 C100 C101 120.8(5) . . ?
C100 C101 C92 112.4(5) . . ?
C103 C101 C92 128.5(5) . . ?
C103 C101 C100 119.0(6) . . ?
C100 C102 H102 120.4 . . ?
C100 C102 C105 119.2(6) . . ?
C105 C102 H102 120.4 . . ?
C101 C103 H103 119.9 . . ?
C101 C103 C104 120.2(6) . . ?
C104 C103 H103 119.9 . . ?
C103 C104 N9 115.4(6) . . ?
C103 C104 C105 120.4(6) . . ?
C105 C104 N9 124.2(6) . . ?
C102 C105 C104 120.2(6) . . ?
C102 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
N11 C106 C108 117.1(5) . . ?
C107 C106 N11 122.9(5) . . ?
C107 C106 C108 120.0(6) . . ?
C106 C107 H107 120.1 . . ?
C106 C107 C109 119.7(5) . . ?
C109 C107 H107 120.1 . . ?
C106 C108 H108 120.6 . . ?
C110 C108 C106 118.7(5) . . ?
C110 C108 H108 120.6 . . ?
C107 C109 H109 119.8 . . ?
C111 C109 C107 120.5(5) . . ?
C111 C109 H109 119.8 . . ?
C108 C110 C111 120.6(5) . . ?
C108 C110 C113 126.9(5) . . ?
C111 C110 C113 112.5(5) . . ?
C109 C111 C110 120.3(5) . . ?
C109 C111 C112 125.2(5) . . ?
C110 C111 C112 114.4(5) . . ?
C111 C112 C116 106.6(4) . . ?
C111 C112 C122 105.5(4) . . ?
C116 C112 C122 104.2(4) . . ?
C110 C113 C114 114.9(5) . . ?
C110 C113 C115 105.3(4) . . ?
C115 C113 C114 113.7(4) . . ?
C121 C113 C110 105.4(4) . . ?
C121 C113 C114 111.1(4) . . ?
C121 C113 C115 105.6(4) . . ?
O14 C114 O15 118.0(6) . . ?
O14 C114 C113 120.5(6) . . ?
O15 C114 C113 112.4(6) . . ?
C116 C115 C113 111.4(4) . . ?
C117 C115 C113 127.9(5) . . ?
C117 C115 C116 120.7(5) . . ?
C115 C116 C112 114.8(4) . . ?
C118 C116 C112 125.4(5) . . ?
C118 C116 C115 119.8(5) . . ?
C115 C117 H117 119.9 . . ?
C115 C117 C119 120.3(5) . . ?
C119 C117 H117 119.9 . . ?
C116 C118 H118 119.6 . . ?
C116 C118 C120 120.8(5) . . ?
C120 C118 H118 119.6 . . ?
N12 C119 C117 116.9(5) . . ?
C120 C119 N12 124.2(4) . . ?
C120 C119 C117 118.9(5) . . ?
C118 C120 H120 120.2 . . ?
C119 C120 C118 119.5(5) . . ?
C119 C120 H120 120.2 . . ?
C122 C121 C113 112.9(4) . . ?
C123 C121 C113 127.7(5) . . ?
C123 C121 C122 119.4(5) . . ?
C121 C122 C112 113.4(5) . . ?
C124 C122 C112 125.6(5) . . ?
C124 C122 C121 121.0(5) . . ?
C121 C123 H123 120.3 . . ?
C125 C123 C121 119.4(5) . . ?
C125 C123 H123 120.3 . . ?
C122 C124 H124 120.2 . . ?
C122 C124 C126 119.7(6) . . ?
C126 C124 H124 120.2 . . ?
C123 C125 N10 123.3(6) . . ?
C123 C125 C126 121.0(5) . . ?
C126 C125 N10 115.7(6) . . ?
C124 C126 H126 120.3 . . ?
C125 C126 C124 119.4(6) . . ?
C125 C126 H126 120.3 . . ?
C12 C13A H13A 121.2 . . ?
C16A C13A C12 117.5(11) . . ?
C16A C13A H13A 121.2 . . ?
C12 C14 H14 118.9 . . ?
C12 C14 C159 122.2(12) . . ?
C159 C14 H14 118.9 . . ?
C17 C16A H16A 117.4 . . ?
C13A C16A C17 125.2(11) . . ?
C13A C16A H16A 117.4 . . ?
C17 C159 C14 122.1(11) . . ?
C17 C159 H159 119.0 . . ?
C14 C159 H159 119.0 . . ?
C12 C13 H13 122.1 . . ?
C16 C13 C12 115.8(11) . . ?
C16 C13 H13 122.1 . . ?
C12 C14A H14A 120.1 . . ?
C12 C14A C253 119.9(13) . . ?
C253 C14A H14A 120.1 . . ?
C17 C16 H16B 117.8 . . ?
C13 C16 C17 124.3(12) . . ?
C13 C16 H16B 117.8 . . ?
C17 C253 C14A 126.2(13) . . ?
C17 C253 H253 116.9 . . ?
C14A C253 H253 116.9 . . ?
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 C183 1.246(6) . ?
O2 C127 1.260(8) . ?
O3 C155 1.236(6) . ?
O4 H4 0.8400 . ?
O4 C219 1.387(8) . ?
O5 C219 1.024(7) . ?
O6 C240 1.131(9) . ?
O7 H7D 0.8400 . ?
O7 C240 1.218(7) . ?
O8 C210 1.245(6) . ?
O9 C154 1.195(8) . ?
O10 C182 1.219(8) . ?
N1 H1 0.8800 . ?
N1 C155 1.347(6) . ?
N1 C230 1.401(6) . ?
N2 H2 0.8800 . ?
N2 C183 1.352(7) . ?
N2 C211 1.442(6) . ?
N3 H3A 0.8800 . ?
N3 C127 1.315(8) . ?
N3 C224 1.408(7) . ?
N4 H4A 0.8800 . ?
N4 C154 1.367(8) . ?
N4 C246 1.428(8) . ?
N5 H5 0.8800 . ?
N5 C210 1.322(7) . ?
N5 C252 1.427(7) . ?
N6 H6 0.8800 . ?
N6 C182 1.351(8) . ?
N6 C232 1.440(7) . ?
C15 C158 1.484(7) . ?
C15 C160 1.483(9) . ?
C15 C161 1.376(9) . ?
C15 C162 1.508(10) . ?
C127 C128 1.467(9) . ?
C128 C129 1.392(9) . ?
C128 C130 1.376(9) . ?
C129 H129 0.9500 . ?
C129 C137 1.374(9) . ?
C130 H130 0.9500 . ?
C130 C131 1.449(9) . ?
C131 C132 1.475(9) . ?
C131 C136 1.412(10) . ?
C132 C133 1.521(9) . ?
C132 C134 1.515(9) . ?
C132 C135 1.519(9) . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C134 H13E 0.9800 . ?
C134 H13F 0.9800 . ?
C134 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C135 H13J 0.9800 . ?
C136 H136 0.9500 . ?
C136 C137 1.380(10) . ?
C137 C138 1.491(10) . ?
C138 C139 1.444(11) . ?
C138 C140 1.335(9) . ?
C139 H139 0.9500 . ?
C139 C141 1.403(11) . ?
C140 H140 0.9500 . ?
C140 C142 1.418(10) . ?
C141 H141 0.9500 . ?
C141 C143 1.374(10) . ?
C142 H142 0.9500 . ?
C142 C143 1.333(10) . ?
C143 C144 1.437(9) . ?
C144 C145 1.388(9) . ?
C144 C146 1.394(8) . ?
C145 H145 0.9500 . ?
C145 C147 1.413(9) . ?
C146 H146 0.9500 . ?
C146 C149 1.382(8) . ?
C147 C148 1.366(8) . ?
C147 C154 1.499(9) . ?
C148 H148 0.9500 . ?
C148 C149 1.406(8) . ?
C149 C150 1.506(8) . ?
C150 C151 1.534(9) . ?
C150 C152 1.539(8) . ?
C150 C153 1.530(9) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C155 C156 1.509(7) . ?
C156 C157 1.393(7) . ?
C156 C164 1.396(7) . ?
C157 H157 0.9500 . ?
C157 C158 1.391(7) . ?
C158 C163 1.424(7) . ?
C160 H16C 0.9800 . ?
C160 H16D 0.9800 . ?
C160 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C161 H16G 0.9800 . ?
C161 H16H 0.9800 . ?
C162 H16I 0.9800 . ?
C162 H16J 0.9800 . ?
C162 H16K 0.9800 . ?
C163 H163 0.9500 . ?
C163 C165 1.386(7) . ?
C164 H164 0.9500 . ?
C164 C165 1.384(7) . ?
C165 C166 1.488(7) . ?
C166 C167 1.407(7) . ?
C166 C168 1.372(7) . ?
C167 H167 0.9500 . ?
C167 C169 1.356(7) . ?
C168 H168 0.9500 . ?
C168 C170 1.387(7) . ?
C169 H169 0.9500 . ?
C169 C171 1.400(7) . ?
C170 H170 0.9500 . ?
C170 C171 1.380(7) . ?
C171 C172 1.472(7) . ?
C172 C173 1.386(8) . ?
C172 C174 1.379(8) . ?
C173 H173 0.9500 . ?
C173 C175 1.376(8) . ?
C174 H174 0.9500 . ?
C174 C176 1.439(9) . ?
C175 C177 1.358(9) . ?
C175 C182 1.505(9) . ?
C176 C177 1.347(9) . ?
C176 C178 1.508(8) . ?
C177 H177 0.9500 . ?
C178 C179 1.494(8) . ?
C178 C180 1.512(8) . ?
C178 C181 1.496(8) . ?
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 1.479(7) . ?
C184 C185 1.380(7) . ?
C184 C192 1.398(7) . ?
C185 H185 0.9500 . ?
C185 C186 1.377(8) . ?
C186 C187 1.547(7) . ?
C186 C191 1.400(8) . ?
C187 C188 1.532(8) . ?
C187 C189 1.521(8) . ?
C187 C190 1.523(8) . ?
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 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C191 H191 0.9500 . ?
C191 C193 1.350(8) . ?
C192 H192 0.9500 . ?
C192 C193 1.405(7) . ?
C193 C194 1.510(8) . ?
C194 C195 1.357(8) . ?
C194 C196 1.409(8) . ?
C195 H195 0.9500 . ?
C195 C198 1.393(8) . ?
C196 H196 0.9500 . ?
C196 C197 1.413(8) . ?
C197 H197 0.9500 . ?
C197 C199 1.355(8) . ?
C198 H198 0.9500 . ?
C198 C199 1.393(8) . ?
C199 C200 1.481(8) . ?
C200 C201 1.362(7) . ?
C200 C202 1.379(7) . ?
C201 H201 0.9500 . ?
C201 C203 1.380(7) . ?
C202 H202 0.9500 . ?
C202 C204 1.396(7) . ?
C203 C205 1.399(7) . ?
C203 C210 1.523(8) . ?
C204 C205 1.381(7) . ?
C204 C206 1.524(7) . ?
C205 H205 0.9500 . ?
C206 C207 1.526(9) . ?
C206 C208 1.552(8) . ?
C206 C209 1.507(8) . ?
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 1.369(7) . ?
C211 C213 1.403(7) . ?
C212 H212 0.9500 . ?
C212 C214 1.383(7) . ?
C213 H213 0.9500 . ?
C213 C215 1.370(7) . ?
C214 H214 0.9500 . ?
C214 C216 1.369(7) . ?
C215 C216 1.396(7) . ?
C215 C218 1.544(7) . ?
C216 C217 1.528(7) . ?
C217 H217 1.0000 . ?
C217 C220 1.512(7) . ?
C217 C227 1.519(7) . ?
C218 C219 1.545(8) . ?
C218 C221 1.568(7) . ?
C218 C226 1.536(7) . ?
C220 C221 1.390(7) . ?
C220 C223 1.375(7) . ?
C221 C222 1.407(7) . ?
C222 H222 0.9500 . ?
C222 C224 1.398(8) . ?
C223 H223 0.9500 . ?
C223 C225 1.383(8) . ?
C224 C225 1.408(8) . ?
C225 H225 0.9500 . ?
C226 C227 1.380(7) . ?
C226 C228 1.374(7) . ?
C227 C229 1.393(7) . ?
C228 H228 0.9500 . ?
C228 C230 1.419(7) . ?
C229 H229 0.9500 . ?
C229 C231 1.390(7) . ?
C230 C231 1.379(7) . ?
C231 H231 0.9500 . ?
C232 C233 1.371(8) . ?
C232 C234 1.399(8) . ?
C233 H233 0.9500 . ?
C233 C235 1.369(8) . ?
C234 H234 0.9500 . ?
C234 C236 1.391(7) . ?
C235 H235 0.9500 . ?
C235 C237 1.374(8) . ?
C236 C237 1.391(7) . ?
C236 C239 1.533(8) . ?
C237 C238 1.534(7) . ?
C238 H238 1.0000 . ?
C238 C241 1.506(8) . ?
C238 C247 1.505(7) . ?
C239 C240 1.540(8) . ?
C239 C242 1.560(7) . ?
C239 C248 1.525(7) . ?
C241 C242 1.397(7) . ?
C241 C243 1.391(7) . ?
C242 C244 1.386(8) . ?
C243 H243 0.9500 . ?
C243 C245 1.408(8) . ?
C244 H244 0.9500 . ?
C244 C246 1.390(8) . ?
C245 H245 0.9500 . ?
C245 C246 1.350(8) . ?
C247 C248 1.378(7) . ?
C247 C249 1.384(7) . ?
C248 C250 1.409(7) . ?
C249 H249 0.9500 . ?
C249 C251 1.364(7) . ?
C250 H250 0.9500 . ?
C250 C252 1.361(7) . ?
C251 H251 0.9500 . ?
C251 C252 1.397(7) . ?
O11 C57 1.234(6) . ?
O12 C29 1.229(6) . ?
O13 C1 1.244(8) . ?
O14 C114 1.153(7) . ?
O15 H15 0.8400 . ?
O15 C114 1.265(8) . ?
O16 H16 0.8400 . ?
O16 C93 1.256(8) . ?
O17 C93 0.990(9) . ?
O18 C28 1.233(7) . ?
O19 C84 1.306(9) . ?
O20 C56 1.219(6) . ?
N7 H7 0.8800 . ?
N7 C56 1.364(7) . ?
N7 C99 1.402(6) . ?
N8 H8 0.8800 . ?
N8 C28 1.335(8) . ?
N8 C85 1.420(8) . ?
N9 H9 0.8800 . ?
N9 C84 1.240(9) . ?
N9 C104 1.420(8) . ?
N10 H10 0.8800 . ?
N10 C1 1.287(8) . ?
N10 C125 1.439(7) . ?
N11 H11 0.8800 . ?
N11 C57 1.364(7) . ?
N11 C106 1.394(7) . ?
N12 H12 0.8800 . ?
N12 C29 1.342(7) . ?
N12 C119 1.422(6) . ?
C1 C2 1.512(9) . ?
C2 C3 1.382(9) . ?
C2 C9 1.365(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.449(9) . ?
C4 C5 1.509(8) . ?
C4 C10 1.378(9) . ?
C5 C6 1.478(9) . ?
C5 C7 1.538(10) . ?
C5 C8 1.491(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 1.364(9) . ?
C10 H10A 0.9500 . ?
C10 C11 1.427(9) . ?
C11 C12 1.472(9) . ?
C12 C13A 1.476(13) . ?
C12 C14 1.372(13) . ?
C12 C13 1.517(15) . ?
C12 C14A 1.329(14) . ?
C17 C18 1.453(9) . ?
C17 C16A 1.389(13) . ?
C17 C159 1.381(13) . ?
C17 C16 1.443(14) . ?
C17 C253 1.354(15) . ?
C18 C19 1.404(9) . ?
C18 C20 1.389(8) . ?
C19 H19 0.9500 . ?
C19 C21 1.377(9) . ?
C20 H20 0.9500 . ?
C20 C22 1.343(8) . ?
C21 C23 1.402(8) . ?
C21 C28 1.495(9) . ?
C22 C23 1.411(9) . ?
C22 C24 1.562(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.518(9) . ?
C24 C26 1.526(8) . ?
C24 C27 1.525(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 1.505(8) . ?
C30 C31 1.412(7) . ?
C30 C38 1.395(8) . ?
C31 C32 1.376(7) . ?
C32 C33 1.560(7) . ?
C32 C37 1.413(8) . ?
C33 C34 1.519(8) . ?
C33 C35 1.545(8) . ?
C33 C36 1.560(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.385(8) . ?
C38 C39 1.419(8) . ?
C39 C40 1.505(8) . ?
C40 C41 1.365(8) . ?
C40 C42 1.371(8) . ?
C41 H41 0.9500 . ?
C41 C43 1.376(9) . ?
C42 H42 0.9500 . ?
C42 C44 1.380(9) . ?
C43 H43 0.9500 . ?
C43 C45 1.385(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(8) . ?
C45 C46 1.501(8) . ?
C46 C47 1.380(7) . ?
C46 C48 1.411(8) . ?
C47 H47 0.9500 . ?
C47 C49 1.371(7) . ?
C48 H48 0.9500 . ?
C48 C50 1.384(7) . ?
C49 C51 1.394(7) . ?
C49 C56 1.502(7) . ?
C50 C51 1.393(7) . ?
C50 C52 1.516(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.488(8) . ?
C52 C54 1.540(8) . ?
C52 C55 1.509(8) . ?
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 1.466(8) . ?
C58 C59 1.417(8) . ?
C58 C65 1.383(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.376(8) . ?
C60 C61 1.512(8) . ?
C60 C66 1.393(9) . ?
C61 C62 1.498(10) . ?
C61 C63 1.573(10) . ?
C61 C64 1.458(9) . ?
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 1.424(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.376(9) . ?
C67 C68 1.467(9) . ?
C68 C69 1.425(10) . ?
C68 C70 1.334(10) . ?
C69 H69 0.9500 . ?
C69 C71 1.375(10) . ?
C70 H70 0.9500 . ?
C70 C72 1.453(11) . ?
C71 H71 0.9500 . ?
C71 C73 1.440(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.328(11) . ?
C73 C74 1.481(9) . ?
C74 C75 1.342(9) . ?
C74 C76 1.376(9) . ?
C75 H75 0.9500 . ?
C75 C77 1.415(10) . ?
C76 H76 0.9500 . ?
C76 C78 1.411(9) . ?
C77 C79 1.339(10) . ?
C77 C80 1.545(10) . ?
C78 C79 1.360(9) . ?
C78 C84 1.481(10) . ?
C79 H79 0.9500 . ?
C80 C81 1.580(13) . ?
C80 C82 1.493(11) . ?
C80 C83 1.503(11) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
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 1.394(8) . ?
C85 C88 1.384(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.400(8) . ?
C87 H87 0.9500 . ?
C87 C89 1.390(8) . ?
C88 H88 0.9500 . ?
C88 C90 1.370(8) . ?
C89 C90 1.402(7) . ?
C89 C91 1.468(8) . ?
C90 C92 1.556(8) . ?
C91 H91 1.0000 . ?
C91 C94 1.511(7) . ?
C91 C100 1.534(8) . ?
C92 C93 1.589(9) . ?
C92 C95 1.540(7) . ?
C92 C101 1.518(8) . ?
C94 C95 1.385(7) . ?
C94 C96 1.396(7) . ?
C95 C97 1.379(7) . ?
C96 H96 0.9500 . ?
C96 C98 1.365(7) . ?
C97 H97 0.9500 . ?
C97 C99 1.390(7) . ?
C98 H98 0.9500 . ?
C98 C99 1.392(7) . ?
C100 C101 1.417(8) . ?
C100 C102 1.386(8) . ?
C101 C103 1.383(8) . ?
C102 H102 0.9500 . ?
C102 C105 1.392(8) . ?
C103 H103 0.9500 . ?
C103 C104 1.390(9) . ?
C104 C105 1.393(9) . ?
C105 H105 0.9500 . ?
C106 C107 1.381(8) . ?
C106 C108 1.429(8) . ?
C107 H107 0.9500 . ?
C107 C109 1.385(8) . ?
C108 H108 0.9500 . ?
C108 C110 1.374(7) . ?
C109 H109 0.9500 . ?
C109 C111 1.377(7) . ?
C110 C111 1.388(7) . ?
C110 C113 1.551(7) . ?
C111 C112 1.517(8) . ?
C112 C116 1.524(7) . ?
C112 C122 1.540(7) . ?
C113 C114 1.570(8) . ?
C113 C115 1.560(7) . ?
C113 C121 1.547(8) . ?
C115 C116 1.399(7) . ?
C115 C117 1.351(7) . ?
C116 C118 1.378(7) . ?
C117 H117 0.9500 . ?
C117 C119 1.440(7) . ?
C118 H118 0.9500 . ?
C118 C120 1.401(7) . ?
C119 C120 1.387(7) . ?
C120 H120 0.9500 . ?
C121 C122 1.395(8) . ?
C121 C123 1.385(7) . ?
C122 C124 1.348(8) . ?
C123 H123 0.9500 . ?
C123 C125 1.368(8) . ?
C124 H124 0.9500 . ?
C124 C126 1.396(8) . ?
C125 C126 1.380(8) . ?
C126 H126 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C16A 1.374(15) . ?
C14 H14 0.9500 . ?
C14 C159 1.395(15) . ?
C16A H16A 0.9500 . ?
C159 H159 0.9500 . ?
C13 H13 0.9500 . ?
C13 C16 1.380(16) . ?
C14A H14A 0.9500 . ?
C14A C253 1.397(16) . ?
C16 H16B 0.9500 . ?
C253 H253 0.9500 . ?
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
O1 C183 C184 C185 6.7(8) . . . . ?
O1 C183 C184 C192 -172.4(5) . . . . ?
O2 C127 C128 C129 -33.5(10) . . . . ?
O2 C127 C128 C130 146.8(7) . . . . ?
O3 C155 C156 C157 -11.1(7) . . . . ?
O3 C155 C156 C164 167.4(4) . . . . ?
N1 C155 C156 C157 166.4(4) . . . . ?
N1 C155 C156 C164 -15.1(7) . . . . ?
N1 C230 C231 C229 176.4(5) . . . . ?
N2 C183 C184 C185 -172.3(5) . . . . ?
N2 C183 C184 C192 8.6(8) . . . . ?
N2 C211 C212 C214 -176.5(5) . . . . ?
N2 C211 C213 C215 177.9(4) . . . . ?
N3 C127 C128 C129 146.4(7) . . . . ?
N3 C127 C128 C130 -33.4(10) . . . . ?
N3 C224 C225 C223 -178.8(5) . . . . ?
N6 C232 C233 C235 175.8(6) . . . . ?
N6 C232 C234 C236 -177.1(5) . . . . ?
C15 C158 C163 C165 -178.5(5) . . . . ?
C127 N3 C224 C222 30.4(9) . . . . ?
C127 N3 C224 C225 -151.9(6) . . . . ?
C127 C128 C129 C137 179.6(6) . . . . ?
C127 C128 C130 C131 -176.7(6) . . . . ?
C128 C129 C137 C136 -1.5(10) . . . . ?
C128 C129 C137 C138 -177.6(6) . . . . ?
C128 C130 C131 C132 170.9(6) . . . . ?
C128 C130 C131 C136 -4.0(9) . . . . ?
C129 C128 C130 C131 3.5(9) . . . . ?
C129 C137 C138 C139 22.6(10) . . . . ?
C129 C137 C138 C140 -158.9(7) . . . . ?
C130 C128 C129 C137 -0.6(10) . . . . ?
C130 C131 C132 C133 -73.1(8) . . . . ?
C130 C131 C132 C134 47.6(9) . . . . ?
C130 C131 C132 C135 169.1(7) . . . . ?
C130 C131 C136 C137 1.8(9) . . . . ?
C131 C136 C137 C129 0.8(10) . . . . ?
C131 C136 C137 C138 176.9(6) . . . . ?
C132 C131 C136 C137 -172.8(6) . . . . ?
C136 C131 C132 C133 101.2(8) . . . . ?
C136 C131 C132 C134 -138.1(7) . . . . ?
C136 C131 C132 C135 -16.6(10) . . . . ?
C136 C137 C138 C139 -153.5(7) . . . . ?
C136 C137 C138 C140 25.1(11) . . . . ?
C137 C138 C139 C141 175.5(8) . . . . ?
C137 C138 C140 C142 -175.4(7) . . . . ?
C138 C139 C141 C143 -3.7(14) . . . . ?
C138 C140 C142 C143 4.1(13) . . . . ?
C139 C138 C140 C142 3.2(12) . . . . ?
C139 C141 C143 C142 10.6(12) . . . . ?
C139 C141 C143 C144 -174.0(7) . . . . ?
C140 C138 C139 C141 -3.2(13) . . . . ?
C140 C142 C143 C141 -11.0(12) . . . . ?
C140 C142 C143 C144 173.8(7) . . . . ?
C141 C143 C144 C145 -29.9(10) . . . . ?
C141 C143 C144 C146 145.1(7) . . . . ?
C142 C143 C144 C145 145.2(7) . . . . ?
C142 C143 C144 C146 -39.8(10) . . . . ?
C143 C144 C145 C147 176.6(6) . . . . ?
C143 C144 C146 C149 -175.5(6) . . . . ?
C144 C145 C147 C148 -0.1(9) . . . . ?
C144 C145 C147 C154 -178.9(6) . . . . ?
C144 C146 C149 C148 -1.5(8) . . . . ?
C144 C146 C149 C150 171.5(5) . . . . ?
C145 C144 C146 C149 -0.4(9) . . . . ?
C145 C147 C148 C149 -1.9(9) . . . . ?
C145 C147 C154 O9 -140.2(7) . . . . ?
C145 C147 C154 N4 37.5(8) . . . . ?
C146 C144 C145 C147 1.2(9) . . . . ?
C146 C149 C150 C151 -92.3(7) . . . . ?
C146 C149 C150 C152 147.2(6) . . . . ?
C146 C149 C150 C153 27.5(8) . . . . ?
C147 C148 C149 C146 2.6(8) . . . . ?
C147 C148 C149 C150 -170.7(5) . . . . ?
C148 C147 C154 O9 40.9(10) . . . . ?
C148 C147 C154 N4 -141.3(6) . . . . ?
C148 C149 C150 C151 80.6(7) . . . . ?
C148 C149 C150 C152 -40.0(7) . . . . ?
C148 C149 C150 C153 -159.6(5) . . . . ?
C154 N4 C246 C244 157.1(6) . . . . ?
C154 N4 C246 C245 -26.1(9) . . . . ?
C154 C147 C148 C149 177.0(5) . . . . ?
C155 N1 C230 C228 144.5(5) . . . . ?
C155 N1 C230 C231 -34.0(8) . . . . ?
C155 C156 C157 C158 179.9(4) . . . . ?
C155 C156 C164 C165 -178.9(4) . . . . ?
C156 C157 C158 C15 178.3(5) . . . . ?
C156 C157 C158 C163 -1.9(7) . . . . ?
C156 C164 C165 C163 0.2(7) . . . . ?
C156 C164 C165 C166 176.5(4) . . . . ?
C157 C156 C164 C165 -0.4(7) . . . . ?
C157 C158 C163 C165 1.7(7) . . . . ?
C158 C163 C165 C164 -0.9(7) . . . . ?
C158 C163 C165 C166 -177.2(4) . . . . ?
C160 C15 C158 C157 -52.3(8) . . . . ?
C160 C15 C158 C163 127.9(7) . . . . ?
C161 C15 C158 C157 178.8(9) . . . . ?
C161 C15 C158 C163 -0.9(11) . . . . ?
C162 C15 C158 C157 51.4(9) . . . . ?
C162 C15 C158 C163 -128.3(8) . . . . ?
C163 C165 C166 C167 -142.6(5) . . . . ?
C163 C165 C166 C168 37.8(7) . . . . ?
C164 C156 C157 C158 1.3(7) . . . . ?
C164 C165 C166 C167 41.2(7) . . . . ?
C164 C165 C166 C168 -138.4(5) . . . . ?
C165 C166 C167 C169 178.2(5) . . . . ?
C165 C166 C168 C170 179.7(5) . . . . ?
C166 C167 C169 C171 3.8(10) . . . . ?
C166 C168 C170 C171 0.6(9) . . . . ?
C167 C166 C168 C170 0.0(8) . . . . ?
C167 C169 C171 C170 -3.1(9) . . . . ?
C167 C169 C171 C172 -178.6(6) . . . . ?
C168 C166 C167 C169 -2.2(8) . . . . ?
C168 C170 C171 C169 0.8(9) . . . . ?
C168 C170 C171 C172 176.4(6) . . . . ?
C169 C171 C172 C173 28.1(10) . . . . ?
C169 C171 C172 C174 -154.4(7) . . . . ?
C170 C171 C172 C173 -147.2(6) . . . . ?
C170 C171 C172 C174 30.3(10) . . . . ?
C171 C172 C173 C175 178.1(7) . . . . ?
C171 C172 C174 C176 -173.8(7) . . . . ?
C172 C173 C175 C177 -2.5(12) . . . . ?
C172 C173 C175 C182 -178.9(7) . . . . ?
C172 C174 C176 C177 -6.0(13) . . . . ?
C172 C174 C176 C178 -179.1(7) . . . . ?
C173 C172 C174 C176 3.9(12) . . . . ?
C173 C175 C177 C176 0.0(14) . . . . ?
C173 C175 C182 O10 154.6(8) . . . . ?
C173 C175 C182 N6 -27.0(11) . . . . ?
C174 C172 C173 C175 0.5(11) . . . . ?
C174 C176 C177 C175 3.9(14) . . . . ?
C174 C176 C178 C179 172.4(8) . . . . ?
C174 C176 C178 C180 53.2(10) . . . . ?
C174 C176 C178 C181 -65.2(10) . . . . ?
C177 C175 C182 O10 -21.7(12) . . . . ?
C177 C175 C182 N6 156.6(7) . . . . ?
C177 C176 C178 C179 0.1(11) . . . . ?
C177 C176 C178 C180 -119.1(10) . . . . ?
C177 C176 C178 C181 122.5(10) . . . . ?
C178 C176 C177 C175 176.5(8) . . . . ?
C182 N6 C232 C233 -12.0(10) . . . . ?
C182 N6 C232 C234 164.0(6) . . . . ?
C182 C175 C177 C176 176.6(9) . . . . ?
C183 N2 C211 C212 -0.7(8) . . . . ?
C183 N2 C211 C213 -177.7(5) . . . . ?
C183 C184 C185 C186 -178.0(5) . . . . ?
C183 C184 C192 C193 174.8(5) . . . . ?
C184 C185 C186 C187 -178.6(6) . . . . ?
C184 C185 C186 C191 1.9(9) . . . . ?
C184 C192 C193 C191 4.4(9) . . . . ?
C184 C192 C193 C194 -178.8(5) . . . . ?
C185 C184 C192 C193 -4.3(8) . . . . ?
C185 C186 C187 C188 118.1(7) . . . . ?
C185 C186 C187 C189 -122.8(6) . . . . ?
C185 C186 C187 C190 -1.4(9) . . . . ?
C185 C186 C191 C193 -1.8(9) . . . . ?
C186 C191 C193 C192 -1.3(10) . . . . ?
C186 C191 C193 C194 -177.9(6) . . . . ?
C187 C186 C191 C193 178.6(6) . . . . ?
C191 C186 C187 C188 -62.4(7) . . . . ?
C191 C186 C187 C189 56.7(8) . . . . ?
C191 C186 C187 C190 178.1(6) . . . . ?
C191 C193 C194 C195 124.8(7) . . . . ?
C191 C193 C194 C196 -59.1(8) . . . . ?
C192 C184 C185 C186 1.2(9) . . . . ?
C192 C193 C194 C195 -51.9(8) . . . . ?
C192 C193 C194 C196 124.2(6) . . . . ?
C193 C194 C195 C198 174.8(5) . . . . ?
C193 C194 C196 C197 -174.4(5) . . . . ?
C194 C195 C198 C199 -1.6(9) . . . . ?
C194 C196 C197 C199 0.5(8) . . . . ?
C195 C194 C196 C197 1.8(8) . . . . ?
C195 C198 C199 C197 3.7(9) . . . . ?
C195 C198 C199 C200 -175.2(5) . . . . ?
C196 C194 C195 C198 -1.2(9) . . . . ?
C196 C197 C199 C198 -3.2(9) . . . . ?
C196 C197 C199 C200 175.7(5) . . . . ?
C197 C199 C200 C201 -138.9(6) . . . . ?
C197 C199 C200 C202 39.9(8) . . . . ?
C198 C199 C200 C201 39.9(8) . . . . ?
C198 C199 C200 C202 -141.3(6) . . . . ?
C199 C200 C201 C203 175.8(5) . . . . ?
C199 C200 C202 C204 -176.9(6) . . . . ?
C200 C201 C203 C205 3.5(9) . . . . ?
C200 C201 C203 C210 -177.9(5) . . . . ?
C200 C202 C204 C205 -1.4(9) . . . . ?
C200 C202 C204 C206 -179.2(6) . . . . ?
C201 C200 C202 C204 1.9(9) . . . . ?
C201 C203 C205 C204 -3.0(9) . . . . ?
C201 C203 C210 O8 -9.6(8) . . . . ?
C201 C203 C210 N5 171.2(5) . . . . ?
C202 C200 C201 C203 -2.9(9) . . . . ?
C202 C204 C205 C203 1.9(9) . . . . ?
C202 C204 C206 C207 -53.8(8) . . . . ?
C202 C204 C206 C208 66.1(8) . . . . ?
C202 C204 C206 C209 -173.0(6) . . . . ?
C205 C203 C210 O8 168.9(5) . . . . ?
C205 C203 C210 N5 -10.2(8) . . . . ?
C205 C204 C206 C207 128.5(7) . . . . ?
C205 C204 C206 C208 -111.5(7) . . . . ?
C205 C204 C206 C209 9.3(9) . . . . ?
C206 C204 C205 C203 179.7(6) . . . . ?
C210 N5 C252 C250 31.2(8) . . . . ?
C210 N5 C252 C251 -150.6(6) . . . . ?
C210 C203 C205 C204 178.5(5) . . . . ?
C211 N2 C183 O1 -5.6(8) . . . . ?
C211 N2 C183 C184 173.3(5) . . . . ?
C211 C212 C214 C216 -0.7(8) . . . . ?
C211 C213 C215 C216 -1.6(7) . . . . ?
C211 C213 C215 C218 177.4(5) . . . . ?
C212 C211 C213 C215 0.7(7) . . . . ?
C212 C214 C216 C215 -0.1(7) . . . . ?
C212 C214 C216 C217 -179.0(5) . . . . ?
C213 C211 C212 C214 0.4(7) . . . . ?
C213 C215 C216 C214 1.2(7) . . . . ?
C213 C215 C216 C217 -179.8(4) . . . . ?
C213 C215 C218 C219 2.2(7) . . . . ?
C213 C215 C218 C221 -124.8(5) . . . . ?
C213 C215 C218 C226 126.0(5) . . . . ?
C214 C216 C217 C220 121.5(5) . . . . ?
C214 C216 C217 C227 -127.4(5) . . . . ?
C215 C216 C217 C220 -57.5(5) . . . . ?
C215 C216 C217 C227 53.7(5) . . . . ?
C215 C218 C219 O4 54.5(6) . . . . ?
C215 C218 C219 O5 -145.8(10) . . . . ?
C215 C218 C221 C220 -54.4(5) . . . . ?
C215 C218 C221 C222 123.3(5) . . . . ?
C215 C218 C226 C227 55.2(5) . . . . ?
C215 C218 C226 C228 -122.9(5) . . . . ?
C216 C215 C218 C219 -178.8(4) . . . . ?
C216 C215 C218 C221 54.2(5) . . . . ?
C216 C215 C218 C226 -55.0(5) . . . . ?
C216 C217 C220 C221 57.3(5) . . . . ?
C216 C217 C220 C223 -122.4(5) . . . . ?
C216 C217 C227 C226 -54.0(5) . . . . ?
C216 C217 C227 C229 126.8(5) . . . . ?
C217 C220 C221 C218 -1.8(6) . . . . ?
C217 C220 C221 C222 -179.7(4) . . . . ?
C217 C220 C223 C225 -178.6(5) . . . . ?
C217 C227 C229 C231 -179.3(4) . . . . ?
C218 C215 C216 C214 -177.9(4) . . . . ?
C218 C215 C216 C217 1.1(6) . . . . ?
C218 C221 C222 C224 -179.8(5) . . . . ?
C218 C226 C227 C217 -0.5(6) . . . . ?
C218 C226 C227 C229 178.8(4) . . . . ?
C218 C226 C228 C230 180.0(4) . . . . ?
C219 C218 C221 C220 179.2(4) . . . . ?
C219 C218 C221 C222 -3.1(7) . . . . ?
C219 C218 C226 C227 -179.8(4) . . . . ?
C219 C218 C226 C228 2.1(7) . . . . ?
C220 C217 C227 C226 56.1(5) . . . . ?
C220 C217 C227 C229 -123.2(5) . . . . ?
C220 C221 C222 C224 -2.3(7) . . . . ?
C220 C223 C225 C224 -1.2(8) . . . . ?
C221 C218 C219 O4 175.7(5) . . . . ?
C221 C218 C219 O5 -24.6(11) . . . . ?
C221 C218 C226 C227 -54.5(5) . . . . ?
C221 C218 C226 C228 127.4(5) . . . . ?
C221 C220 C223 C225 1.6(8) . . . . ?
C221 C222 C224 N3 -179.7(5) . . . . ?
C221 C222 C224 C225 2.7(8) . . . . ?
C222 C224 C225 C223 -1.1(8) . . . . ?
C223 C220 C221 C218 178.0(5) . . . . ?
C223 C220 C221 C222 0.1(7) . . . . ?
C224 N3 C127 O2 -4.1(11) . . . . ?
C224 N3 C127 C128 176.0(6) . . . . ?
C226 C218 C219 O4 -65.5(6) . . . . ?
C226 C218 C219 O5 94.2(11) . . . . ?
C226 C218 C221 C220 55.8(5) . . . . ?
C226 C218 C221 C222 -126.5(5) . . . . ?
C226 C227 C229 C231 1.5(7) . . . . ?
C226 C228 C230 N1 -178.1(4) . . . . ?
C226 C228 C230 C231 0.5(7) . . . . ?
C227 C217 C220 C221 -54.2(5) . . . . ?
C227 C217 C220 C223 126.0(5) . . . . ?
C227 C226 C228 C230 2.0(7) . . . . ?
C227 C229 C231 C230 1.1(7) . . . . ?
C228 C226 C227 C217 177.7(4) . . . . ?
C228 C226 C227 C229 -3.1(7) . . . . ?
C228 C230 C231 C229 -2.1(7) . . . . ?
C230 N1 C155 O3 5.9(8) . . . . ?
C230 N1 C155 C156 -171.6(4) . . . . ?
C232 N6 C182 O10 -3.2(12) . . . . ?
C232 N6 C182 C175 178.5(6) . . . . ?
C232 C233 C235 C237 0.1(10) . . . . ?
C232 C234 C236 C237 1.8(8) . . . . ?
C232 C234 C236 C239 176.6(5) . . . . ?
C233 C232 C234 C236 -1.0(9) . . . . ?
C233 C235 C237 C236 0.8(9) . . . . ?
C233 C235 C237 C238 -174.5(6) . . . . ?
C234 C232 C233 C235 0.0(9) . . . . ?
C234 C236 C237 C235 -1.7(8) . . . . ?
C234 C236 C237 C238 174.1(5) . . . . ?
C234 C236 C239 C240 7.2(7) . . . . ?
C234 C236 C239 C242 -118.3(5) . . . . ?
C234 C236 C239 C248 133.1(5) . . . . ?
C235 C237 C238 C241 119.5(6) . . . . ?
C235 C237 C238 C247 -129.7(6) . . . . ?
C236 C237 C238 C241 -56.1(6) . . . . ?
C236 C237 C238 C247 54.7(6) . . . . ?
C236 C239 C240 O6 -161.6(7) . . . . ?
C236 C239 C240 O7 56.2(8) . . . . ?
C236 C239 C242 C241 -56.2(5) . . . . ?
C236 C239 C242 C244 123.1(6) . . . . ?
C236 C239 C248 C247 53.5(5) . . . . ?
C236 C239 C248 C250 -130.5(5) . . . . ?
C237 C236 C239 C240 -177.8(4) . . . . ?
C237 C236 C239 C242 56.7(5) . . . . ?
C237 C236 C239 C248 -51.8(5) . . . . ?
C237 C238 C241 C242 56.4(5) . . . . ?
C237 C238 C241 C243 -126.9(5) . . . . ?
C237 C238 C247 C248 -53.7(6) . . . . ?
C237 C238 C247 C249 133.8(5) . . . . ?
C238 C241 C242 C239 -0.2(6) . . . . ?
C238 C241 C242 C244 -179.6(5) . . . . ?
C238 C241 C243 C245 178.1(5) . . . . ?
C238 C247 C248 C239 -0.3(6) . . . . ?
C238 C247 C248 C250 -176.6(4) . . . . ?
C238 C247 C249 C251 174.5(5) . . . . ?
C239 C236 C237 C235 -177.2(5) . . . . ?
C239 C236 C237 C238 -1.3(6) . . . . ?
C239 C242 C244 C246 -178.9(5) . . . . ?
C239 C248 C250 C252 -173.4(5) . . . . ?
C240 C239 C242 C241 178.9(4) . . . . ?
C240 C239 C242 C244 -1.8(8) . . . . ?
C240 C239 C248 C247 179.9(5) . . . . ?
C240 C239 C248 C250 -4.1(7) . . . . ?
C241 C238 C247 C248 57.0(6) . . . . ?
C241 C238 C247 C249 -115.6(6) . . . . ?
C241 C242 C244 C246 0.3(8) . . . . ?
C241 C243 C245 C246 3.5(8) . . . . ?
C242 C239 C240 O6 -42.5(9) . . . . ?
C242 C239 C240 O7 175.3(6) . . . . ?
C242 C239 C248 C247 -55.1(6) . . . . ?
C242 C239 C248 C250 120.8(5) . . . . ?
C242 C241 C243 C245 -5.4(8) . . . . ?
C242 C244 C246 N4 174.6(5) . . . . ?
C242 C244 C246 C245 -2.2(8) . . . . ?
C243 C241 C242 C239 -177.2(4) . . . . ?
C243 C241 C242 C244 3.5(7) . . . . ?
C243 C245 C246 N4 -176.2(5) . . . . ?
C243 C245 C246 C244 0.3(9) . . . . ?
C246 N4 C154 O9 -4.4(11) . . . . ?
C246 N4 C154 C147 177.9(5) . . . . ?
C247 C238 C241 C242 -56.1(5) . . . . ?
C247 C238 C241 C243 120.6(5) . . . . ?
C247 C248 C250 C252 2.4(7) . . . . ?
C247 C249 C251 C252 0.0(8) . . . . ?
C248 C239 C240 O6 75.9(9) . . . . ?
C248 C239 C240 O7 -66.3(8) . . . . ?
C248 C239 C242 C241 55.1(5) . . . . ?
C248 C239 C242 C244 -125.6(6) . . . . ?
C248 C247 C249 C251 2.5(8) . . . . ?
C248 C250 C252 N5 178.1(5) . . . . ?
C248 C250 C252 C251 0.0(8) . . . . ?
C249 C247 C248 C239 172.6(5) . . . . ?
C249 C247 C248 C250 -3.6(8) . . . . ?
C249 C251 C252 N5 -179.4(5) . . . . ?
C249 C251 C252 C250 -1.2(8) . . . . ?
C252 N5 C210 O8 -4.5(9) . . . . ?
C252 N5 C210 C203 174.6(5) . . . . ?
O11 C57 C58 C59 13.4(8) . . . . ?
O11 C57 C58 C65 -168.4(5) . . . . ?
O12 C29 C30 C31 -8.4(8) . . . . ?
O12 C29 C30 C38 172.3(5) . . . . ?
O13 C1 C2 C3 -150.4(8) . . . . ?
O13 C1 C2 C9 26.3(10) . . . . ?
N8 C85 C86 C87 172.6(5) . . . . ?
N8 C85 C88 C90 -173.5(5) . . . . ?
N9 C104 C105 C102 -175.4(6) . . . . ?
N10 C1 C2 C3 29.2(10) . . . . ?
N10 C1 C2 C9 -154.0(7) . . . . ?
N10 C125 C126 C124 -177.0(5) . . . . ?
N11 C57 C58 C59 -166.4(5) . . . . ?
N11 C57 C58 C65 11.7(8) . . . . ?
N11 C106 C107 C109 -179.5(5) . . . . ?
N11 C106 C108 C110 -179.2(5) . . . . ?
N12 C29 C30 C31 170.4(5) . . . . ?
N12 C29 C30 C38 -8.9(8) . . . . ?
N12 C119 C120 C118 177.7(5) . . . . ?
C1 N10 C125 C123 -24.6(9) . . . . ?
C1 N10 C125 C126 155.2(7) . . . . ?
C1 C2 C3 C4 176.3(6) . . . . ?
C1 C2 C9 C11 -179.4(6) . . . . ?
C2 C3 C4 C5 -174.5(6) . . . . ?
C2 C3 C4 C10 2.5(9) . . . . ?
C2 C9 C11 C10 3.2(10) . . . . ?
C2 C9 C11 C12 180.0(7) . . . . ?
C3 C2 C9 C11 -2.6(11) . . . . ?
C3 C4 C5 C6 78.4(9) . . . . ?
C3 C4 C5 C7 -163.3(8) . . . . ?
C3 C4 C5 C8 -48.3(10) . . . . ?
C3 C4 C10 C11 -1.8(10) . . . . ?
C4 C10 C11 C9 -0.9(10) . . . . ?
C4 C10 C11 C12 -177.6(6) . . . . ?
C5 C4 C10 C11 175.2(6) . . . . ?
C9 C2 C3 C4 -0.4(10) . . . . ?
C9 C11 C12 C13A 49.0(11) . . . . ?
C9 C11 C12 C14 -138.4(12) . . . . ?
C9 C11 C12 C13 -34.0(11) . . . . ?
C9 C11 C12 C14A 149.9(13) . . . . ?
C10 C4 C5 C6 -98.4(9) . . . . ?
C10 C4 C5 C7 19.9(11) . . . . ?
C10 C4 C5 C8 134.9(8) . . . . ?
C10 C11 C12 C13A -134.3(9) . . . . ?
C10 C11 C12 C14 38.3(14) . . . . ?
C10 C11 C12 C13 142.7(9) . . . . ?
C10 C11 C12 C14A -33.4(16) . . . . ?
C11 C12 C13A C16A -174.2(10) . . . . ?
C11 C12 C14 C159 178.4(14) . . . . ?
C11 C12 C13 C16 175.6(11) . . . . ?
C11 C12 C14A C253 -175.5(15) . . . . ?
C12 C13A C16A C17 -2.2(19) . . . . ?
C12 C14 C159 C17 -6(3) . . . . ?
C12 C13 C16 C17 6(2) . . . . ?
C12 C14A C253 C17 -8(3) . . . . ?
C17 C18 C19 C21 -175.5(6) . . . . ?
C17 C18 C20 C22 173.1(7) . . . . ?
C18 C17 C16A C13A 179.9(11) . . . . ?
C18 C17 C159 C14 -175.8(14) . . . . ?
C18 C17 C16 C13 176.2(12) . . . . ?
C18 C17 C253 C14A -175.9(16) . . . . ?
C18 C19 C21 C23 -0.1(10) . . . . ?
C18 C19 C21 C28 175.4(6) . . . . ?
C18 C20 C22 C23 3.9(10) . . . . ?
C18 C20 C22 C24 -173.3(6) . . . . ?
C19 C18 C20 C22 -1.8(10) . . . . ?
C19 C21 C23 C22 2.3(9) . . . . ?
C19 C21 C28 O18 144.3(7) . . . . ?
C19 C21 C28 N8 -36.2(9) . . . . ?
C20 C18 C19 C21 -0.2(10) . . . . ?
C20 C22 C23 C21 -4.1(9) . . . . ?
C20 C22 C24 C25 103.1(7) . . . . ?
C20 C22 C24 C26 -137.1(6) . . . . ?
C20 C22 C24 C27 -16.7(8) . . . . ?
C23 C21 C28 O18 -40.1(9) . . . . ?
C23 C21 C28 N8 139.4(6) . . . . ?
C23 C22 C24 C25 -74.2(7) . . . . ?
C23 C22 C24 C26 45.6(8) . . . . ?
C23 C22 C24 C27 166.0(6) . . . . ?
C24 C22 C23 C21 173.4(5) . . . . ?
C28 N8 C85 C86 24.7(9) . . . . ?
C28 N8 C85 C88 -158.7(6) . . . . ?
C28 C21 C23 C22 -173.5(5) . . . . ?
C29 N12 C119 C117 179.0(5) . . . . ?
C29 N12 C119 C120 0.1(8) . . . . ?
C29 C30 C31 C32 178.5(5) . . . . ?
C29 C30 C38 C39 -179.3(5) . . . . ?
C30 C31 C32 C33 178.9(5) . . . . ?
C30 C31 C32 C37 2.2(8) . . . . ?
C30 C38 C39 C37 -0.6(8) . . . . ?
C30 C38 C39 C40 -179.8(5) . . . . ?
C31 C30 C38 C39 1.4(8) . . . . ?
C31 C32 C33 C34 -109.9(7) . . . . ?
C31 C32 C33 C35 129.3(6) . . . . ?
C31 C32 C33 C36 9.5(7) . . . . ?
C31 C32 C37 C39 -1.3(8) . . . . ?
C32 C37 C39 C38 0.6(9) . . . . ?
C32 C37 C39 C40 179.7(5) . . . . ?
C33 C32 C37 C39 -178.3(5) . . . . ?
C37 C32 C33 C34 66.9(7) . . . . ?
C37 C32 C33 C35 -53.8(7) . . . . ?
C37 C32 C33 C36 -173.7(5) . . . . ?
C37 C39 C40 C41 -136.0(6) . . . . ?
C37 C39 C40 C42 43.5(9) . . . . ?
C38 C30 C31 C32 -2.3(8) . . . . ?
C38 C39 C40 C41 43.1(9) . . . . ?
C38 C39 C40 C42 -137.4(6) . . . . ?
C39 C40 C41 C43 -174.3(6) . . . . ?
C39 C40 C42 C44 175.6(6) . . . . ?
C40 C41 C43 C45 -1.8(11) . . . . ?
C40 C42 C44 C45 -0.7(11) . . . . ?
C41 C40 C42 C44 -4.9(10) . . . . ?
C41 C43 C45 C44 -3.8(10) . . . . ?
C41 C43 C45 C46 176.5(6) . . . . ?
C42 C40 C41 C43 6.2(10) . . . . ?
C42 C44 C45 C43 5.0(11) . . . . ?
C42 C44 C45 C46 -175.2(6) . . . . ?
C43 C45 C46 C47 -36.2(9) . . . . ?
C43 C45 C46 C48 144.4(6) . . . . ?
C44 C45 C46 C47 144.0(6) . . . . ?
C44 C45 C46 C48 -35.3(9) . . . . ?
C45 C46 C47 C49 -177.9(5) . . . . ?
C45 C46 C48 C50 177.4(5) . . . . ?
C46 C47 C49 C51 0.1(8) . . . . ?
C46 C47 C49 C56 178.3(5) . . . . ?
C46 C48 C50 C51 0.8(8) . . . . ?
C46 C48 C50 C52 -179.2(5) . . . . ?
C47 C46 C48 C50 -1.9(8) . . . . ?
C47 C49 C51 C50 -1.2(8) . . . . ?
C47 C49 C56 O20 18.7(7) . . . . ?
C47 C49 C56 N7 -162.5(5) . . . . ?
C48 C46 C47 C49 1.5(8) . . . . ?
C48 C50 C51 C49 0.7(8) . . . . ?
C48 C50 C52 C53 -87.7(7) . . . . ?
C48 C50 C52 C54 156.7(6) . . . . ?
C48 C50 C52 C55 36.4(8) . . . . ?
C51 C49 C56 O20 -163.2(5) . . . . ?
C51 C49 C56 N7 15.6(7) . . . . ?
C51 C50 C52 C53 92.3(7) . . . . ?
C51 C50 C52 C54 -23.3(8) . . . . ?
C51 C50 C52 C55 -143.6(7) . . . . ?
C52 C50 C51 C49 -179.2(5) . . . . ?
C56 N7 C99 C97 -26.4(8) . . . . ?
C56 N7 C99 C98 154.4(5) . . . . ?
C56 C49 C51 C50 -179.3(5) . . . . ?
C57 N11 C106 C107 40.4(8) . . . . ?
C57 N11 C106 C108 -141.9(5) . . . . ?
C57 C58 C59 C60 177.2(5) . . . . ?
C57 C58 C65 C67 -176.0(5) . . . . ?
C58 C59 C60 C61 180.0(6) . . . . ?
C58 C59 C60 C66 -0.3(9) . . . . ?
C58 C65 C67 C66 -1.9(8) . . . . ?
C58 C65 C67 C68 176.0(5) . . . . ?
C59 C58 C65 C67 2.1(8) . . . . ?
C59 C60 C61 C62 129.6(8) . . . . ?
C59 C60 C61 C63 -118.9(8) . . . . ?
C59 C60 C61 C64 0.4(11) . . . . ?
C59 C60 C66 C67 0.6(9) . . . . ?
C60 C66 C67 C65 0.5(9) . . . . ?
C60 C66 C67 C68 -177.3(6) . . . . ?
C61 C60 C66 C67 -179.7(6) . . . . ?
C65 C58 C59 C60 -1.0(9) . . . . ?
C65 C67 C68 C69 45.2(9) . . . . ?
C65 C67 C68 C70 -135.9(8) . . . . ?
C66 C60 C61 C62 -50.0(10) . . . . ?
C66 C60 C61 C63 61.5(9) . . . . ?
C66 C60 C61 C64 -179.3(8) . . . . ?
C66 C67 C68 C69 -137.0(7) . . . . ?
C66 C67 C68 C70 41.9(10) . . . . ?
C67 C68 C69 C71 -174.8(8) . . . . ?
C67 C68 C70 C72 175.5(8) . . . . ?
C68 C69 C71 C73 0.5(13) . . . . ?
C68 C70 C72 C73 -2.1(14) . . . . ?
C69 C68 C70 C72 -5.6(13) . . . . ?
C69 C71 C73 C72 -8.3(13) . . . . ?
C69 C71 C73 C74 175.5(7) . . . . ?
C70 C68 C69 C71 6.2(12) . . . . ?
C70 C72 C73 C71 9.0(13) . . . . ?
C70 C72 C73 C74 -175.1(7) . . . . ?
C71 C73 C74 C75 41.4(10) . . . . ?
C71 C73 C74 C76 -136.2(7) . . . . ?
C72 C73 C74 C75 -134.6(9) . . . . ?
C72 C73 C74 C76 47.8(11) . . . . ?
C73 C74 C75 C77 -176.6(8) . . . . ?
C73 C74 C76 C78 176.4(7) . . . . ?
C74 C75 C77 C79 -0.8(13) . . . . ?
C74 C75 C77 C80 171.0(9) . . . . ?
C74 C76 C78 C79 1.3(10) . . . . ?
C74 C76 C78 C84 -175.8(7) . . . . ?
C75 C74 C76 C78 -1.2(10) . . . . ?
C75 C77 C79 C78 0.9(13) . . . . ?
C75 C77 C80 C81 -118.2(12) . . . . ?
C75 C77 C80 C82 130.4(10) . . . . ?
C75 C77 C80 C83 -2.2(15) . . . . ?
C76 C74 C75 C77 1.0(12) . . . . ?
C76 C78 C79 C77 -1.1(12) . . . . ?
C76 C78 C84 O19 -147.1(8) . . . . ?
C76 C78 C84 N9 33.5(13) . . . . ?
C79 C77 C80 C81 53.7(13) . . . . ?
C79 C77 C80 C82 -57.7(13) . . . . ?
C79 C77 C80 C83 169.7(9) . . . . ?
C79 C78 C84 O19 36.0(12) . . . . ?
C79 C78 C84 N9 -143.5(9) . . . . ?
C80 C77 C79 C78 -171.6(8) . . . . ?
C84 N9 C104 C103 -140.2(9) . . . . ?
C84 N9 C104 C105 38.1(13) . . . . ?
C84 C78 C79 C77 175.9(8) . . . . ?
C85 N8 C28 O18 5.6(10) . . . . ?
C85 N8 C28 C21 -173.9(6) . . . . ?
C85 C86 C87 C89 1.5(8) . . . . ?
C85 C88 C90 C89 0.2(8) . . . . ?
C85 C88 C90 C92 -177.8(5) . . . . ?
C86 C85 C88 C90 3.1(8) . . . . ?
C86 C87 C89 C90 1.6(8) . . . . ?
C86 C87 C89 C91 178.1(5) . . . . ?
C87 C89 C90 C88 -2.5(8) . . . . ?
C87 C89 C90 C92 175.8(4) . . . . ?
C87 C89 C91 C94 -119.7(6) . . . . ?
C87 C89 C91 C100 128.2(6) . . . . ?
C88 C85 C86 C87 -3.9(8) . . . . ?
C88 C90 C92 C93 -1.3(8) . . . . ?
C88 C90 C92 C95 123.5(6) . . . . ?
C88 C90 C92 C101 -123.7(6) . . . . ?
C89 C90 C92 C93 -179.5(5) . . . . ?
C89 C90 C92 C95 -54.7(6) . . . . ?
C89 C90 C92 C101 58.2(5) . . . . ?
C89 C91 C94 C95 -58.1(6) . . . . ?
C89 C91 C94 C96 116.4(6) . . . . ?
C89 C91 C100 C101 53.6(6) . . . . ?
C89 C91 C100 C102 -121.2(6) . . . . ?
C90 C89 C91 C94 56.9(6) . . . . ?
C90 C89 C91 C100 -55.2(6) . . . . ?
C90 C92 C93 O16 177.7(5) . . . . ?
C90 C92 C93 O17 -17.8(16) . . . . ?
C90 C92 C95 C94 53.7(6) . . . . ?
C90 C92 C95 C97 -122.5(5) . . . . ?
C90 C92 C101 C100 -59.1(6) . . . . ?
C90 C92 C101 C103 119.0(6) . . . . ?
C91 C89 C90 C88 -179.4(5) . . . . ?
C91 C89 C90 C92 -1.0(6) . . . . ?
C91 C94 C95 C92 2.0(6) . . . . ?
C91 C94 C95 C97 178.4(5) . . . . ?
C91 C94 C96 C98 -176.9(5) . . . . ?
C91 C100 C101 C92 4.3(6) . . . . ?
C91 C100 C101 C103 -174.0(5) . . . . ?
C91 C100 C102 C105 171.8(5) . . . . ?
C92 C95 C97 C99 175.7(5) . . . . ?
C92 C101 C103 C104 -175.6(6) . . . . ?
C93 C92 C95 C94 -179.2(5) . . . . ?
C93 C92 C95 C97 4.6(8) . . . . ?
C93 C92 C101 C100 175.6(5) . . . . ?
C93 C92 C101 C103 -6.3(8) . . . . ?
C94 C91 C100 C101 -58.3(6) . . . . ?
C94 C91 C100 C102 126.9(6) . . . . ?
C94 C95 C97 C99 -0.1(7) . . . . ?
C94 C96 C98 C99 -1.6(8) . . . . ?
C95 C92 C93 O16 56.1(8) . . . . ?
C95 C92 C93 O17 -139.4(14) . . . . ?
C95 C92 C101 C100 52.9(6) . . . . ?
C95 C92 C101 C103 -129.0(6) . . . . ?
C95 C94 C96 C98 -2.8(8) . . . . ?
C95 C97 C99 N7 176.7(5) . . . . ?
C95 C97 C99 C98 -4.2(7) . . . . ?
C96 C94 C95 C92 -172.8(5) . . . . ?
C96 C94 C95 C97 3.7(8) . . . . ?
C96 C98 C99 N7 -175.7(4) . . . . ?
C96 C98 C99 C97 5.1(7) . . . . ?
C99 N7 C56 O20 7.9(8) . . . . ?
C99 N7 C56 C49 -170.9(5) . . . . ?
C100 C91 C94 C95 54.9(6) . . . . ?
C100 C91 C94 C96 -130.7(5) . . . . ?
C100 C101 C103 C104 2.4(9) . . . . ?
C100 C102 C105 C104 0.7(9) . . . . ?
C101 C92 C93 O16 -63.7(7) . . . . ?
C101 C92 C93 O17 100.8(15) . . . . ?
C101 C92 C95 C94 -57.1(6) . . . . ?
C101 C92 C95 C97 126.7(5) . . . . ?
C101 C100 C102 C105 -2.6(9) . . . . ?
C101 C103 C104 N9 174.0(6) . . . . ?
C101 C103 C104 C105 -4.4(10) . . . . ?
C102 C100 C101 C92 179.4(5) . . . . ?
C102 C100 C101 C103 1.1(8) . . . . ?
C103 C104 C105 C102 2.8(10) . . . . ?
C104 N9 C84 O19 -15.5(15) . . . . ?
C104 N9 C84 C78 163.9(8) . . . . ?
C106 N11 C57 O11 -5.0(8) . . . . ?
C106 N11 C57 C58 174.9(5) . . . . ?
C106 C107 C109 C111 -0.5(8) . . . . ?
C106 C108 C110 C111 -2.5(7) . . . . ?
C106 C108 C110 C113 178.8(5) . . . . ?
C107 C106 C108 C110 -1.4(7) . . . . ?
C107 C109 C111 C110 -3.4(7) . . . . ?
C107 C109 C111 C112 178.9(5) . . . . ?
C108 C106 C107 C109 2.9(8) . . . . ?
C108 C110 C111 C109 4.9(7) . . . . ?
C108 C110 C111 C112 -177.2(4) . . . . ?
C108 C110 C113 C114 -3.9(7) . . . . ?
C108 C110 C113 C115 122.0(5) . . . . ?
C108 C110 C113 C121 -126.7(5) . . . . ?
C109 C111 C112 C116 -128.5(5) . . . . ?
C109 C111 C112 C122 121.1(5) . . . . ?
C110 C111 C112 C116 53.7(5) . . . . ?
C110 C111 C112 C122 -56.8(6) . . . . ?
C110 C113 C114 O14 -41.3(9) . . . . ?
C110 C113 C114 O15 172.3(5) . . . . ?
C110 C113 C115 C116 56.3(5) . . . . ?
C110 C113 C115 C117 -123.4(5) . . . . ?
C110 C113 C121 C122 -56.0(5) . . . . ?
C110 C113 C121 C123 122.5(5) . . . . ?
C111 C110 C113 C114 177.2(4) . . . . ?
C111 C110 C113 C115 -56.9(5) . . . . ?
C111 C110 C113 C121 54.5(5) . . . . ?
C111 C112 C116 C115 -53.8(6) . . . . ?
C111 C112 C116 C118 125.2(5) . . . . ?
C111 C112 C122 C121 54.8(5) . . . . ?
C111 C112 C122 C124 -124.4(6) . . . . ?
C112 C116 C118 C120 -179.9(5) . . . . ?
C112 C122 C124 C126 179.7(5) . . . . ?
C113 C110 C111 C109 -176.2(4) . . . . ?
C113 C110 C111 C112 1.7(6) . . . . ?
C113 C115 C116 C112 -1.5(6) . . . . ?
C113 C115 C116 C118 179.4(5) . . . . ?
C113 C115 C117 C119 -178.7(5) . . . . ?
C113 C121 C122 C112 1.3(6) . . . . ?
C113 C121 C122 C124 -179.4(5) . . . . ?
C113 C121 C123 C125 179.5(5) . . . . ?
C114 C113 C115 C116 -177.1(5) . . . . ?
C114 C113 C115 C117 3.2(7) . . . . ?
C114 C113 C121 C122 178.9(4) . . . . ?
C114 C113 C121 C123 -2.6(7) . . . . ?
C115 C113 C114 O14 -162.8(7) . . . . ?
C115 C113 C114 O15 50.9(7) . . . . ?
C115 C113 C121 C122 55.2(5) . . . . ?
C115 C113 C121 C123 -126.3(5) . . . . ?
C115 C116 C118 C120 -0.9(8) . . . . ?
C115 C117 C119 N12 -179.5(4) . . . . ?
C115 C117 C119 C120 -0.6(7) . . . . ?
C116 C112 C122 C121 -57.3(6) . . . . ?
C116 C112 C122 C124 123.5(6) . . . . ?
C116 C115 C117 C119 1.6(7) . . . . ?
C116 C118 C120 C119 1.9(8) . . . . ?
C117 C115 C116 C112 178.2(5) . . . . ?
C117 C115 C116 C118 -0.8(8) . . . . ?
C117 C119 C120 C118 -1.1(7) . . . . ?
C119 N12 C29 O12 9.3(8) . . . . ?
C119 N12 C29 C30 -169.4(4) . . . . ?
C121 C113 C114 O14 78.3(8) . . . . ?
C121 C113 C114 O15 -68.1(7) . . . . ?
C121 C113 C115 C116 -54.9(5) . . . . ?
C121 C113 C115 C117 125.3(5) . . . . ?
C121 C122 C124 C126 0.5(8) . . . . ?
C121 C123 C125 N10 179.4(5) . . . . ?
C121 C123 C125 C126 -0.3(8) . . . . ?
C122 C112 C116 C115 57.5(6) . . . . ?
C122 C112 C116 C118 -123.5(6) . . . . ?
C122 C121 C123 C125 -2.0(8) . . . . ?
C122 C124 C126 C125 -2.8(9) . . . . ?
C123 C121 C122 C112 -177.3(4) . . . . ?
C123 C121 C122 C124 1.9(8) . . . . ?
C123 C125 C126 C124 2.8(9) . . . . ?
C125 N10 C1 O13 5.5(12) . . . . ?
C125 N10 C1 C2 -174.1(6) . . . . ?
C13A C12 C14 C159 -9(2) . . . . ?
C14 C12 C13A C16A 12.6(17) . . . . ?
C16A C17 C18 C19 -36.9(11) . . . . ?
C16A C17 C18 C20 148.2(9) . . . . ?
C16A C17 C159 C14 16(2) . . . . ?
C159 C17 C18 C19 156.1(11) . . . . ?
C159 C17 C18 C20 -18.8(15) . . . . ?
C159 C17 C16A C13A -12.1(18) . . . . ?
C13 C12 C14A C253 9(3) . . . . ?
C14A C12 C13 C16 -8.0(19) . . . . ?
C16 C17 C18 C19 44.6(11) . . . . ?
C16 C17 C18 C20 -130.3(10) . . . . ?
C16 C17 C253 C14A 5(3) . . . . ?
C253 C17 C18 C19 -134.0(13) . . . . ?
C253 C17 C18 C20 51.1(16) . . . . ?
C253 C17 C16 C13 -5(2) . . . . ?
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 -0.319 -0.430 -0.697 5710.4 1518.0 '38 C3H7ON'
