#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:30:12 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570558.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_1570558
loop_
_publ_author_name
'Ruan, Lan'
'Luo, Wanhua'
'Zhang, Haifan'
'Liu, Peng'
'Shi, Yong'
'An, Peng'
_publ_section_title
;
 Cycl[2,2,4]azine-embedded non-alternant nanographenes containing fused
 antiaromatic azepine ring.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1511
_journal_page_last               1519
_journal_paper_doi               10.1039/d3sc05515a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'2(C64 H51 N), C53.81 H42.43 N, 0.5(C6 H12), 0.19(C H3) '
_chemical_formula_sum            'C185 H151 N3'
_chemical_formula_weight         2416.08
_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
_audit_creation_date             2022-09-09
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-10-14 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                96.234(4)
_cell_angle_beta                 92.497(4)
_cell_angle_gamma                101.357(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1406(8)
_cell_length_b                   16.2422(11)
_cell_length_c                   35.820(3)
_cell_measurement_reflns_used    9147
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      70.25
_cell_measurement_theta_min      2.80
_cell_volume                     6303.0(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            44511
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.702
_diffrn_reflns_theta_min         2.795
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1198 before and 0.0714 after correction.
 
For component 2:
 wR2(int) was 0.1669 before and 0.0739 after correction.
 The Ratio of minimum to maximum transmission is 0.80.

Final HKLF 4 output contains 176018 reflections, Rint = 0.0787
 (82826 with I > 3sig(I), Rint = 0.0567)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       block
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1758
_refine_ls_number_reflns         23700
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0705
_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)+(0.1211P)²+2.0848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17330
_reflns_number_total             23700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05515a2.cif
_cod_data_source_block           4
_cod_depositor_comments          'Adding full bibliography for 1570558.cif.'
_cod_database_code               1570558
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.819
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C110) \\sim Ueq, Uanis(C191) \\sim Ueq, Uanis(C192) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.005
3. Rigid body (RIGU) restrains
 C118, C1A, C65A, C104
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0001
4. Others
 Sof(C118)=Sof(H11M)=Sof(H11N)=Sof(H11O)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C109)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C110)=Sof(H11J)=Sof(H11K)=Sof(H11L)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C96(H96A,H96B), C102(H10D,H10E), C111(H11P,H11Q)
5.b Aromatic/amide H refined with riding coordinates:
 C90(H90), C148(H148), C166(H166), C22(H22), C112(H112), C155(H155), C16(H16),
 C19(H19), C106(H106), C95(H95), C113(H113), C107(H107), C141(H141), C41(H41),
 C50(H50), C13(H13), C88(H88), C174(H174), C103(H103), C29(H29), C144(H144),
 C54(H54), C97(H97), C146(H146), C26(H26), C145(H145), C80(H80), C1(H1),
 C178(H178), C81(H81), C17(H17), C151(H151), C92(H92), C37(H37), C158(H158),
 C153(H153), C89(H89), C82(H82), C24(H24), C85(H85), C170(H170), C77(H77),
 C183(H183), C179(H179), C49(H49), C45(H45)
5.c Idealised Me refined as rotating group:
 C175(H17A,H17B,H17C), C51(H51A,H51B,H51C), C114(H11A,H11B,H11C), C52(H52A,
 H52B,H52C), C120(H12A,H12B,H12C), C115(H11D,H11E,H11F), C121(H12D,H12E,H12F),
 C122(H12G,H12H,H12I), C176(H17D,H17E,H17F), C177(H17G,H17H,H17I), C53(H53A,
 H53B,H53C), C187(H18A,H18B,H18C), C188(H18D,H18E,H18F), C116(H11G,H11H,H11I),
 C189(H18G,H18H,H18I), C46(H46A,H46B,H46C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C47(H47A,H47B,H47C), C180(H18J,H18K,H18L), C59(H59A,H59B,H59C),
 C64(H64A,H64B,H64C), C48(H48A,H48B,H48C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C181(H18M,H18N,H18O), C182(H18P,H18Q,H18R), C65(H65A,H65B,H65C),
 C109(H10A,H10B,H10C), C110(H11J,H11K,H11L), C190(H19A,H19B,H19C), C191(H19D,
 H19E,H19F), C192(H19G,H19H,H19I), C118(H11M,H11N,H11O), C65A(H65D,H65E,H65F),
 C1A(H1AA,H1AB,H1AC)
;
_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
N001 N -0.0308(2) 0.24596(12) 0.21937(6) 0.0275(4) Uani 1 1 d . . . . .
N002 N 0.2889(2) 0.26684(12) 0.31361(5) 0.0269(4) Uani 1 1 d . . . . .
N003 N 0.6325(2) 0.18325(12) 0.28597(6) 0.0316(5) Uani 1 1 d . . . . .
C93 C 0.5450(2) 0.41816(14) 0.19577(6) 0.0229(5) Uani 1 1 d . . . . .
C71 C 0.6243(2) 0.21254(14) 0.21998(6) 0.0239(5) Uani 1 1 d . . . . .
C5 C 0.3037(2) 0.19569(14) 0.24977(6) 0.0230(5) Uani 1 1 d . . . . .
C90 C 0.5650(2) 0.46775(14) 0.22966(6) 0.0244(5) Uani 1 1 d . . . . .
H90 H 0.5494 0.5234 0.2308 0.029 Uiso 1 1 calc R U . . .
C133 C -0.0786(2) 0.38796(14) 0.23261(6) 0.0234(5) Uani 1 1 d . . . . .
C105 C 0.5053(2) 0.41099(14) 0.12646(6) 0.0250(5) Uani 1 1 d . . . . .
C139 C -0.1201(2) 0.44982(14) 0.21299(7) 0.0248(5) Uani 1 1 d . . . . .
C87 C 0.6049(2) 0.21133(14) 0.15041(7) 0.0257(5) Uani 1 1 d . . . . .
C86 C 0.5718(2) 0.33531(14) 0.19356(6) 0.0227(5) Uani 1 1 d . . . . .
C147 C -0.1143(2) 0.53411(14) 0.23203(6) 0.0243(5) Uani 1 1 d . . . . .
C78 C 0.6043(2) 0.30146(14) 0.22708(6) 0.0224(5) Uani 1 1 d . . . . .
C2 C 0.3063(2) 0.19930(14) 0.28911(6) 0.0250(5) Uani 1 1 d . . . . .
C94 C 0.5708(2) 0.29117(14) 0.15586(6) 0.0232(5) Uani 1 1 d . . . . .
C130 C -0.0728(2) 0.31483(14) 0.20870(7) 0.0247(5) Uani 1 1 d . . . . .
C79 C 0.6268(2) 0.17011(14) 0.18321(7) 0.0250(5) Uani 1 1 d . . . . .
C66 C 0.6416(2) 0.25411(15) 0.31152(6) 0.0273(5) Uani 1 1 d . . . . .
C83 C 0.6069(2) 0.44132(14) 0.26268(6) 0.0234(5) Uani 1 1 d . . . . .
C99 C 0.5042(2) 0.45363(14) 0.16256(6) 0.0238(5) Uani 1 1 d . . . . .
C3 C 0.3077(2) 0.35368(14) 0.31362(6) 0.0246(5) Uani 1 1 d . . . . .
C23 C 0.2399(2) 0.40576(14) 0.21604(7) 0.0251(5) Uani 1 1 d . . . . .
C11 C 0.3224(2) 0.11653(14) 0.23255(6) 0.0253(5) Uani 1 1 d . . . . .
C149 C -0.0222(2) 0.48919(14) 0.28956(6) 0.0236(5) Uani 1 1 d . . . . .
C100 C 0.5440(2) 0.32925(14) 0.12307(6) 0.0249(5) Uani 1 1 d . . . . .
C131 C -0.0220(2) 0.20736(14) 0.25130(7) 0.0260(5) Uani 1 1 d . . . . .
C156 C 0.0262(2) 0.51518(15) 0.32736(7) 0.0263(5) Uani 1 1 d . . . . .
C14 C 0.3189(2) 0.48387(14) 0.29086(7) 0.0251(5) Uani 1 1 d . . . . .
C12 C 0.2801(2) 0.26514(14) 0.22774(6) 0.0227(5) Uani 1 1 d . . . . .
C75 C 0.6186(2) 0.35582(14) 0.26344(6) 0.0227(5) Uani 1 1 d . . . . .
C15 C 0.2729(2) 0.35186(14) 0.24211(7) 0.0242(5) Uani 1 1 d . . . . .
C21 C 0.2992(2) 0.53617(15) 0.26194(7) 0.0284(5) Uani 1 1 d . . . . .
C67 C 0.6377(2) 0.16078(14) 0.24808(7) 0.0261(5) Uani 1 1 d . . . . .
C69 C 0.6409(2) 0.33535(14) 0.30255(6) 0.0248(5) Uani 1 1 d . . . . .
C7 C 0.2997(2) 0.39444(14) 0.28171(7) 0.0245(5) Uani 1 1 d . . . . .
C148 C -0.1565(2) 0.43249(15) 0.17401(7) 0.0278(5) Uani 1 1 d . . . . .
H148 H -0.1889 0.4740 0.1624 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3330(2) 0.39035(15) 0.35153(7) 0.0281(5) Uani 1 1 d . . . . .
C166 C -0.0757(2) 0.70018(15) 0.26488(7) 0.0292(5) Uani 1 1 d . . . . .
H166 H -0.0600 0.7573 0.2761 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3466(2) 0.52254(15) 0.32859(7) 0.0288(5) Uani 1 1 d . . . . .
H22 H 0.3600 0.5825 0.3332 0.035 Uiso 1 1 calc R U . . .
C28 C 0.2455(2) 0.49609(15) 0.22670(7) 0.0270(5) Uani 1 1 d . . . . .
C30 C 0.2091(2) 0.37587(14) 0.17719(7) 0.0255(5) Uani 1 1 d . . . . .
C143 C -0.0198(2) 0.33892(14) 0.29827(7) 0.0249(5) Uani 1 1 d . . . . .
C25 C 0.2853(2) 0.15954(15) 0.17018(7) 0.0264(5) Uani 1 1 d . . . . .
C154 C -0.0547(2) 0.55434(14) 0.26838(7) 0.0258(5) Uani 1 1 d . . . . .
C112 C 0.4705(2) 0.44869(15) 0.09527(7) 0.0282(5) Uani 1 1 d . . . . .
H112 H 0.4713 0.4194 0.0709 0.034 Uiso 1 1 calc R U . . .
C76 C 0.6575(3) 0.39617(15) 0.33491(7) 0.0297(5) Uani 1 1 d . . . . .
C160 C -0.0315(2) 0.64085(15) 0.28403(7) 0.0268(5) Uani 1 1 d . . . . .
C152 C 0.0103(2) 0.36634(15) 0.33740(7) 0.0272(5) Uani 1 1 d . . . . .
C18 C 0.3150(2) 0.09850(15) 0.19178(6) 0.0260(5) Uani 1 1 d . . . . .
C20 C 0.2646(2) 0.24143(14) 0.18782(7) 0.0253(5) Uani 1 1 d . . . . .
C161 C -0.1414(2) 0.67970(15) 0.23028(7) 0.0278(5) Uani 1 1 d . . . . .
C27 C 0.2258(2) 0.29547(15) 0.16308(7) 0.0269(5) Uani 1 1 d . . . . .
C34 C 0.2054(2) 0.54812(15) 0.20114(7) 0.0279(5) Uani 1 1 d . . . . .
C159 C 0.0403(2) 0.45451(15) 0.35127(7) 0.0275(5) Uani 1 1 d . . . . .
C84 C 0.6618(2) 0.48478(15) 0.33105(7) 0.0283(5) Uani 1 1 d . . . . .
C140 C -0.0402(2) 0.40238(14) 0.27357(6) 0.0240(5) Uani 1 1 d . . . . .
C72 C 0.6528(2) 0.07496(15) 0.24330(7) 0.0286(5) Uani 1 1 d . . . . .
C155 C -0.1587(2) 0.59662(15) 0.21421(7) 0.0278(5) Uani 1 1 d . . . . .
H155 H -0.2021 0.5810 0.1903 0.033 Uiso 1 1 calc R U . . .
C101 C 0.5967(2) 0.21210(15) 0.08237(7) 0.0286(5) Uani 1 1 d . . . . .
C119 C 0.4038(3) 0.56594(16) 0.06314(7) 0.0306(5) Uani 1 1 d . . . . .
C16 C 0.3549(2) 0.47827(15) 0.35878(7) 0.0293(5) Uani 1 1 d . . . . .
H16 H 0.3749 0.5064 0.3836 0.035 Uiso 1 1 calc R U . . .
C132 C -0.0361(2) 0.18788(15) 0.18901(7) 0.0292(5) Uani 1 1 d . . . . .
C117 C 0.4350(2) 0.52632(15) 0.09822(7) 0.0277(5) Uani 1 1 d . . . . .
C4 C 0.3084(3) 0.24984(16) 0.34938(7) 0.0313(6) Uani 1 1 d . . . . .
C19 C 0.3462(3) 0.05323(15) 0.25438(7) 0.0311(6) Uani 1 1 d . . . . .
H19 H 0.3601 0.0020 0.2415 0.037 Uiso 1 1 calc R U . . .
C137 C -0.0223(2) 0.10967(15) 0.19819(7) 0.0293(5) Uani 1 1 d . . . . .
C56 C 0.0278(2) 0.51895(16) 0.10671(7) 0.0311(5) Uani 1 1 d . . . . .
C167 C 0.0378(2) 0.66747(15) 0.32006(7) 0.0290(5) Uani 1 1 d . . . . .
C138 C -0.0763(2) 0.21455(15) 0.15628(7) 0.0283(5) Uani 1 1 d . . . . .
C106 C 0.4652(2) 0.53134(15) 0.16590(7) 0.0266(5) Uani 1 1 d . . . . .
H106 H 0.4614 0.5600 0.1903 0.032 Uiso 1 1 calc R U . . .
C135 C -0.0231(2) 0.24622(15) 0.28787(7) 0.0274(5) Uani 1 1 d . . . . .
C95 C 0.6175(2) 0.17398(15) 0.11395(7) 0.0277(5) Uani 1 1 d . . . . .
H95 H 0.6412 0.1207 0.1109 0.033 Uiso 1 1 calc R U . . .
C36 C 0.1575(2) 0.42716(15) 0.15187(7) 0.0277(5) Uani 1 1 d . . . . .
C113 C 0.4325(2) 0.56680(15) 0.13477(7) 0.0280(5) Uani 1 1 d . . . . .
H113 H 0.4077 0.6197 0.1381 0.034 Uiso 1 1 calc R U . . .
C91 C 0.6355(2) 0.50658(14) 0.29529(6) 0.0243(5) Uani 1 1 d . . . . .
C68 C 0.6437(3) 0.11686(15) 0.30437(7) 0.0339(6) Uani 1 1 d . . . . .
C35 C 0.2987(2) 0.67592(15) 0.24285(7) 0.0298(5) Uani 1 1 d . . . . .
C6 C 0.3288(2) 0.13569(15) 0.31133(7) 0.0293(5) Uani 1 1 d . . . . .
C134 C -0.1016(2) 0.29843(15) 0.16918(7) 0.0285(5) Uani 1 1 d . . . . .
C162 C 0.0641(2) 0.60444(15) 0.34156(7) 0.0282(5) Uani 1 1 d . . . . .
C142 C -0.0184(2) 0.18895(16) 0.31497(7) 0.0314(6) Uani 1 1 d . . . . .
C107 C 0.5585(2) 0.28906(16) 0.08768(7) 0.0287(5) Uani 1 1 d . . . . .
H107 H 0.5416 0.3153 0.0661 0.034 Uiso 1 1 calc R U . . .
C73 C 0.6560(3) 0.04629(15) 0.28094(7) 0.0313(6) Uani 1 1 d . . . . .
C9 C 0.3321(3) 0.17012(15) 0.35122(7) 0.0311(6) Uani 1 1 d . . . . .
C141 C -0.1477(2) 0.35961(15) 0.15197(7) 0.0289(5) Uani 1 1 d . . . . .
H141 H -0.1723 0.3512 0.1259 0.035 Uiso 1 1 calc R U . . .
C41 C 0.2327(2) 0.63546(15) 0.20953(7) 0.0302(5) Uani 1 1 d . . . . .
H41 H 0.2056 0.6690 0.1921 0.036 Uiso 1 1 calc R U . . .
C136 C -0.0128(2) 0.12211(15) 0.23956(7) 0.0296(5) Uani 1 1 d . . . . .
C50 C 0.0787(2) 0.55356(16) 0.14245(7) 0.0294(5) Uani 1 1 d . . . . .
H50 H 0.0686 0.6085 0.1520 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3506(3) 0.06097(15) 0.29291(7) 0.0315(6) Uani 1 1 d . . . . .
H13 H 0.3678 0.0170 0.3064 0.038 Uiso 1 1 calc R U . . .
C88 C 0.6475(3) 0.08558(15) 0.17816(7) 0.0312(6) Uani 1 1 d . . . . .
H88 H 0.6537 0.0608 0.1532 0.037 Uiso 1 1 calc R U . . .
C169 C 0.1275(3) 0.63101(16) 0.37710(7) 0.0323(6) Uani 1 1 d . . . . .
C98 C 0.6913(3) 0.63310(16) 0.35875(7) 0.0342(6) Uani 1 1 d . . . . .
C174 C 0.0790(3) 0.75303(15) 0.33362(7) 0.0319(6) Uani 1 1 d . . . . .
H174 H 0.0596 0.7944 0.3189 0.038 Uiso 1 1 calc R U . . .
C103 C 0.6669(3) 0.65391(15) 0.32257(7) 0.0318(6) Uani 1 1 d . . . . .
H103 H 0.6681 0.7112 0.3191 0.038 Uiso 1 1 calc R U . . .
C70 C 0.6541(3) 0.22779(15) 0.34787(7) 0.0331(6) Uani 1 1 d . . . . .
C29 C 0.3291(2) 0.62496(15) 0.26869(7) 0.0313(6) Uani 1 1 d . . . . .
H29 H 0.3718 0.6508 0.2919 0.038 Uiso 1 1 calc R U . . .
C42 C 0.1448(2) 0.50962(15) 0.16481(7) 0.0286(5) Uani 1 1 d . . . . .
C74 C 0.6541(3) 0.13691(16) 0.34296(7) 0.0356(6) Uani 1 1 d . . . . .
C144 C -0.0028(3) 0.07035(16) 0.26749(8) 0.0351(6) Uani 1 1 d . . . . .
H144 H 0.0064 0.0136 0.2614 0.042 Uiso 1 1 calc R U . . .
C108 C 0.6183(3) 0.17506(17) 0.04238(7) 0.0346(6) Uani 1 1 d . . . . .
C54 C 0.0506(3) 0.43999(16) 0.09299(7) 0.0323(6) Uani 1 1 d . . . . .
H54 H 0.0206 0.4162 0.0681 0.039 Uiso 1 1 calc R U . . .
C168 C -0.1875(2) 0.74875(15) 0.21084(7) 0.0314(6) Uani 1 1 d . . . . .
C184 C 0.1469(3) 0.77992(16) 0.36758(7) 0.0345(6) Uani 1 1 d . . . . .
C43 C 0.3366(3) 0.77238(15) 0.24879(7) 0.0324(6) Uani 1 1 d . . . . .
C10 C 0.3340(3) 0.32194(16) 0.37514(7) 0.0315(6) Uani 1 1 d . . . . .
C97 C 0.6411(3) 0.59279(15) 0.29222(7) 0.0298(5) Uani 1 1 d . . . . .
H97 H 0.6265 0.6094 0.2681 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2744(3) 0.13834(18) 0.13050(7) 0.0337(6) Uani 1 1 d . . . . .
C44 C 0.1159(3) 0.39489(16) 0.11447(7) 0.0317(6) Uani 1 1 d . . . . .
C146 C -0.0864(3) 0.15279(16) 0.12516(7) 0.0332(6) Uani 1 1 d . . . . .
H146 H -0.1089 0.1643 0.1007 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3313(3) 0.02032(16) 0.17389(7) 0.0341(6) Uani 1 1 d . . . . .
H26 H 0.3502 -0.0204 0.1891 0.041 Uiso 1 1 calc R U . . .
C145 C -0.0339(3) 0.04905(16) 0.16642(8) 0.0352(6) Uani 1 1 d . . . . .
H145 H -0.0228 -0.0067 0.1688 0.042 Uiso 1 1 calc R U . . .
C157 C 0.0110(3) 0.30672(16) 0.36495(7) 0.0308(5) Uani 1 1 d . . . . .
C80 C 0.6589(3) 0.03832(15) 0.20690(7) 0.0316(6) Uani 1 1 d . . . . .
H80 H 0.6706 -0.0181 0.2020 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3683(3) 0.15656(16) 0.38755(7) 0.0366(6) Uani 1 1 d . . . . .
H1 H 0.3837 0.1031 0.3925 0.044 Uiso 1 1 calc R U . . .
C150 C -0.0155(3) 0.21887(16) 0.35444(7) 0.0327(6) Uani 1 1 d . . . . .
C178 C 0.1711(3) 0.71695(16) 0.38873(7) 0.0370(6) Uani 1 1 d . . . . .
H178 H 0.2190 0.7333 0.4119 0.044 Uiso 1 1 calc R U . . .
C81 C 0.6707(3) -0.02129(16) 0.30068(8) 0.0371(6) Uani 1 1 d . . . . .
H81 H 0.6787 -0.0740 0.2877 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3696(3) 0.30649(17) 0.41113(7) 0.0378(6) Uani 1 1 d . . . . .
H17 H 0.3853 0.3507 0.4315 0.045 Uiso 1 1 calc R U . . .
C32 C 0.3210(3) -0.00025(16) 0.13511(7) 0.0356(6) Uani 1 1 d . . . . .
C175 C -0.2921(3) 0.71200(17) 0.18133(8) 0.0374(6) Uani 1 1 d . . . . .
H17A H -0.3208 0.7581 0.1705 0.056 Uiso 1 1 calc R U . . .
H17B H -0.3597 0.6782 0.1931 0.056 Uiso 1 1 calc R U . . .
H17C H -0.2631 0.6760 0.1614 0.056 Uiso 1 1 calc R U . . .
C151 C -0.0067(3) 0.10388(16) 0.30412(8) 0.0370(6) Uani 1 1 d . . . . .
H151 H -0.0013 0.0685 0.3233 0.044 Uiso 1 1 calc R U . . .
C92 C 0.6890(3) 0.54927(16) 0.36174(7) 0.0364(6) Uani 1 1 d . . . . .
H92 H 0.7067 0.5337 0.3859 0.044 Uiso 1 1 calc R U . . .
C37 C 0.2946(3) 0.06145(18) 0.11416(7) 0.0375(6) Uani 1 1 d . . . . .
H37 H 0.2903 0.0506 0.0875 0.045 Uiso 1 1 calc R U . . .
C158 C -0.0311(3) 0.16245(17) 0.38169(8) 0.0394(7) Uani 1 1 d . . . . .
H158 H -0.0540 0.1035 0.3737 0.047 Uiso 1 1 calc R U . . .
C51 C 0.2229(3) 0.81125(16) 0.24418(8) 0.0368(6) Uani 1 1 d . . . . .
H51A H 0.2471 0.8731 0.2485 0.055 Uiso 1 1 calc R U . . .
H51B H 0.1642 0.7916 0.2625 0.055 Uiso 1 1 calc R U . . .
H51C H 0.1846 0.7940 0.2186 0.055 Uiso 1 1 calc R U . . .
C114 C 0.6544(3) 0.08873(18) 0.04123(7) 0.0411(7) Uani 1 1 d . . . . .
H11A H 0.7316 0.0944 0.0564 0.062 Uiso 1 1 calc R U . . .
H11B H 0.6649 0.0676 0.0151 0.062 Uiso 1 1 calc R U . . .
H11C H 0.5898 0.0489 0.0514 0.062 Uiso 1 1 calc R U . . .
C163 C 0.0406(3) 0.33419(17) 0.40364(8) 0.0406(7) Uani 1 1 d . . . . .
C58 C -0.0544(3) 0.56176(17) 0.08264(7) 0.0352(6) Uani 1 1 d . . . . .
C153 C -0.0623(3) 0.07302(16) 0.13122(8) 0.0366(6) Uani 1 1 d . . . . .
H153 H -0.0656 0.0325 0.1098 0.044 Uiso 1 1 calc R U . . .
C52 C 0.4268(3) 0.80100(17) 0.21955(9) 0.0409(7) Uani 1 1 d . . . . .
H52A H 0.3873 0.7824 0.1942 0.061 Uiso 1 1 calc R U . . .
H52B H 0.4994 0.7761 0.2225 0.061 Uiso 1 1 calc R U . . .
H52C H 0.4515 0.8628 0.2231 0.061 Uiso 1 1 calc R U . . .
C120 C 0.3092(3) 0.50290(17) 0.03642(7) 0.0360(6) Uani 1 1 d . . . . .
H12A H 0.3423 0.4525 0.0289 0.054 Uiso 1 1 calc R U . . .
H12B H 0.2910 0.5292 0.0141 0.054 Uiso 1 1 calc R U . . .
H12C H 0.2337 0.4867 0.0493 0.054 Uiso 1 1 calc R U . . .
C115 C 0.7208(3) 0.23693(19) 0.02718(8) 0.0432(7) Uani 1 1 d . . . . .
H11D H 0.6957 0.2912 0.0260 0.065 Uiso 1 1 calc R U . . .
H11E H 0.7370 0.2139 0.0019 0.065 Uiso 1 1 calc R U . . .
H11F H 0.7954 0.2454 0.0439 0.065 Uiso 1 1 calc R U . . .
C89 C 0.6733(3) -0.00894(17) 0.34017(8) 0.0418(7) Uani 1 1 d . . . . .
H89 H 0.6797 -0.0558 0.3533 0.050 Uiso 1 1 calc R U . . .
C121 C 0.5219(3) 0.59059(19) 0.04288(8) 0.0404(7) Uani 1 1 d . . . . .
H12D H 0.5817 0.6324 0.0595 0.061 Uiso 1 1 calc R U . . .
H12E H 0.5032 0.6149 0.0200 0.061 Uiso 1 1 calc R U . . .
H12F H 0.5562 0.5402 0.0362 0.061 Uiso 1 1 calc R U . . .
C129 C 0.1929(3) 0.87327(16) 0.38267(8) 0.0408(7) Uani 1 1 d . . . . .
C122 C 0.3514(3) 0.64555(18) 0.07293(8) 0.0421(7) Uani 1 1 d . . . . .
H12G H 0.2796 0.6318 0.0876 0.063 Uiso 1 1 calc R U . . .
H12H H 0.3273 0.6666 0.0497 0.063 Uiso 1 1 calc R U . . .
H12I H 0.4140 0.6892 0.0877 0.063 Uiso 1 1 calc R U . . .
C82 C 0.6670(3) 0.06790(17) 0.36180(8) 0.0414(7) Uani 1 1 d . . . . .
H82 H 0.6714 0.0726 0.3885 0.050 Uiso 1 1 calc R U . . .
C24 C 0.3816(3) 0.22379(17) 0.41657(7) 0.0388(6) Uani 1 1 d . . . . .
H24 H 0.3998 0.2128 0.4415 0.047 Uiso 1 1 calc R U . . .
C165 C 0.0902(3) 0.48146(17) 0.38978(8) 0.0366(6) Uani 1 1 d . . . . .
C85 C 0.6680(3) 0.37084(17) 0.37141(7) 0.0431(7) Uani 1 1 d . . . . .
H85 H 0.6761 0.4131 0.3924 0.052 Uiso 1 1 calc R U . . .
C164 C -0.0141(3) 0.19031(18) 0.41984(8) 0.0420(7) Uani 1 1 d . . . . .
C176 C -0.0807(3) 0.80048(18) 0.19234(9) 0.0440(7) Uani 1 1 d . . . . .
H17D H -0.0482 0.7630 0.1739 0.066 Uiso 1 1 calc R U . . .
H17E H -0.0157 0.8274 0.2117 0.066 Uiso 1 1 calc R U . . .
H17F H -0.1100 0.8441 0.1797 0.066 Uiso 1 1 calc R U . . .
C170 C 0.0235(3) 0.27653(19) 0.42989(8) 0.0450(7) Uani 1 1 d . . . . .
H170 H 0.0384 0.2973 0.4559 0.054 Uiso 1 1 calc R U . . .
C77 C 0.6672(3) 0.28949(17) 0.37839(7) 0.0425(7) Uani 1 1 d . . . . .
H77 H 0.6754 0.2759 0.4034 0.051 Uiso 1 1 calc R U . . .
C39 C 0.3346(3) -0.08826(18) 0.11721(8) 0.0465(8) Uani 1 1 d . . . . .
C177 C -0.2348(3) 0.80996(18) 0.24017(8) 0.0429(7) Uani 1 1 d . . . . .
H17G H -0.2674 0.8520 0.2273 0.064 Uiso 1 1 calc R U . . .
H17H H -0.1670 0.8388 0.2582 0.064 Uiso 1 1 calc R U . . .
H17I H -0.2998 0.7779 0.2535 0.064 Uiso 1 1 calc R U . . .
C173 C 0.1394(3) 0.56744(17) 0.40213(8) 0.0379(6) Uani 1 1 d . . . . .
C53 C 0.3985(3) 0.80412(17) 0.28827(8) 0.0437(7) Uani 1 1 d . . . . .
H53A H 0.4198 0.8661 0.2914 0.066 Uiso 1 1 calc R U . . .
H53B H 0.4732 0.7815 0.2914 0.066 Uiso 1 1 calc R U . . .
H53C H 0.3420 0.7851 0.3072 0.066 Uiso 1 1 calc R U . . .
C171 C 0.0968(3) 0.42231(18) 0.41542(8) 0.0409(7) Uani 1 1 d . . . . .
C104 C 0.7165(3) 0.69987(17) 0.39325(8) 0.0469(7) Uani 1 1 d . U . . .
C185 C 0.2078(3) 0.5325(2) 0.46314(8) 0.0471(7) Uani 1 1 d . . . . .
C187 C 0.1459(4) 0.93266(17) 0.35756(8) 0.0484(8) Uani 1 1 d . . . . .
H18A H 0.1749 0.9237 0.3323 0.073 Uiso 1 1 calc R U . . .
H18B H 0.1769 0.9915 0.3683 0.073 Uiso 1 1 calc R U . . .
H18C H 0.0560 0.9206 0.3560 0.073 Uiso 1 1 calc R U . . .
C183 C 0.1954(3) 0.59080(19) 0.43857(8) 0.0440(7) Uani 1 1 d . . . . .
H183 H 0.2262 0.6491 0.4467 0.053 Uiso 1 1 calc R U . . .
C179 C 0.1564(3) 0.44787(19) 0.45083(8) 0.0460(7) Uani 1 1 d . . . . .
H179 H 0.1625 0.4064 0.4672 0.055 Uiso 1 1 calc R U . . .
C188 C 0.1480(4) 0.89002(18) 0.42207(8) 0.0499(8) Uani 1 1 d . . . . .
H18D H 0.0582 0.8752 0.4208 0.075 Uiso 1 1 calc R U . . .
H18E H 0.1755 0.9500 0.4316 0.075 Uiso 1 1 calc R U . . .
H18F H 0.1817 0.8555 0.4390 0.075 Uiso 1 1 calc R U . . .
C116 C 0.5001(3) 0.1644(2) 0.01731(8) 0.0512(8) Uani 1 1 d . . . . .
H11G H 0.4350 0.1238 0.0268 0.077 Uiso 1 1 calc R U . . .
H11H H 0.5143 0.1436 -0.0085 0.077 Uiso 1 1 calc R U . . .
H11I H 0.4753 0.2191 0.0175 0.077 Uiso 1 1 calc R U . . .
C189 C 0.3337(3) 0.89327(19) 0.38535(9) 0.0539(9) Uani 1 1 d . . . . .
H18G H 0.3641 0.8550 0.4011 0.081 Uiso 1 1 calc R U . . .
H18H H 0.3635 0.9519 0.3966 0.081 Uiso 1 1 calc R U . . .
H18I H 0.3633 0.8857 0.3601 0.081 Uiso 1 1 calc R U . . .
C46 C 0.2339(3) -0.15503(18) 0.13134(9) 0.0518(8) Uani 1 1 d . . . . .
H46A H 0.2445 -0.1518 0.1588 0.078 Uiso 1 1 calc R U . . .
H46B H 0.2401 -0.2116 0.1200 0.078 Uiso 1 1 calc R U . . .
H46C H 0.1530 -0.1441 0.1242 0.078 Uiso 1 1 calc R U . . .
C62 C -0.0685(4) 0.6464(2) 0.10212(9) 0.0561(9) Uani 1 1 d . . . . .
H62A H -0.0974 0.6392 0.1273 0.084 Uiso 1 1 calc R U . . .
H62B H -0.1283 0.6687 0.0874 0.084 Uiso 1 1 calc R U . . .
H62C H 0.0108 0.6859 0.1044 0.084 Uiso 1 1 calc R U . . .
C38 C 0.2273(3) 0.18934(19) 0.10556(9) 0.0455(7) Uani 1 1 d . . . . .
C33 C 0.2022(3) 0.26655(19) 0.12190(9) 0.0447(7) Uani 1 1 d . . . . .
C55 C 0.1543(3) 0.2133(2) 0.04252(8) 0.0468(7) Uani 1 1 d . . . . .
C172 C -0.0306(4) 0.1305(2) 0.45033(9) 0.0554(9) Uani 1 1 d . . . . .
C40 C 0.1490(3) 0.3163(2) 0.09771(9) 0.0475(7) Uani 1 1 d . . . . .
C63 C -0.0005(4) 0.5752(2) 0.04491(8) 0.0542(9) Uani 1 1 d . . . . .
H63A H 0.0807 0.6125 0.0491 0.081 Uiso 1 1 calc R U . . .
H63B H -0.0546 0.6013 0.0297 0.081 Uiso 1 1 calc R U . . .
H63C H 0.0070 0.5206 0.0317 0.081 Uiso 1 1 calc R U . . .
C47 C 0.4608(3) -0.10478(19) 0.12818(10) 0.0555(9) Uani 1 1 d . . . . .
H47A H 0.5241 -0.0652 0.1174 0.083 Uiso 1 1 calc R U . . .
H47B H 0.4650 -0.1629 0.1186 0.083 Uiso 1 1 calc R U . . .
H47C H 0.4744 -0.0969 0.1557 0.083 Uiso 1 1 calc R U . . .
C180 C -0.0766(4) 0.03768(19) 0.43347(10) 0.0582(10) Uani 1 1 d . . . . .
H18J H -0.1550 0.0322 0.4189 0.087 Uiso 1 1 calc R U . . .
H18K H -0.0880 0.0017 0.4538 0.087 Uiso 1 1 calc R U . . .
H18L H -0.0162 0.0201 0.4169 0.087 Uiso 1 1 calc R U . . .
C59 C 0.2153(4) 0.2478(2) -0.02002(10) 0.0585(9) Uani 1 1 d . . . . .
H59A H 0.1989 0.3047 -0.0141 0.088 Uiso 1 1 calc R U . . .
H59B H 0.2013 0.2306 -0.0472 0.088 Uiso 1 1 calc R U . . .
H59C H 0.3007 0.2479 -0.0122 0.088 Uiso 1 1 calc R U . . .
C57 C 0.1306(3) 0.1863(2) 0.00055(9) 0.0544(8) Uani 1 1 d . . . . .
C64 C -0.1817(3) 0.5036(2) 0.07502(11) 0.0606(10) Uani 1 1 d . . . . .
H64A H -0.1732 0.4487 0.0622 0.091 Uiso 1 1 calc R U . . .
H64B H -0.2337 0.5295 0.0590 0.091 Uiso 1 1 calc R U . . .
H64C H -0.2193 0.4954 0.0989 0.091 Uiso 1 1 calc R U . . .
C49 C 0.1292(3) 0.2885(2) 0.05884(9) 0.0514(8) Uani 1 1 d . . . . .
H49 H 0.0969 0.3234 0.0430 0.062 Uiso 1 1 calc R U . . .
C186 C 0.2645(4) 0.5593(2) 0.50349(9) 0.0560(9) Uani 1 1 d . . . . .
C45 C 0.2022(3) 0.1643(2) 0.06660(9) 0.0492(8) Uani 1 1 d . . . . .
H45 H 0.2188 0.1116 0.0563 0.059 Uiso 1 1 calc R U . . .
C48 C 0.3179(5) -0.0981(2) 0.07447(9) 0.0676(12) Uani 1 1 d . . . . .
H48A H 0.2383 -0.0858 0.0669 0.101 Uiso 1 1 calc R U . . .
H48B H 0.3210 -0.1562 0.0644 0.101 Uiso 1 1 calc R U . . .
H48C H 0.3836 -0.0586 0.0646 0.101 Uiso 1 1 calc R U . . .
C60 C 0.1523(4) 0.0971(2) -0.01192(10) 0.0629(10) Uani 1 1 d . . . . .
H60A H 0.2390 0.0959 -0.0068 0.094 Uiso 1 1 calc R U . . .
H60B H 0.1304 0.0824 -0.0390 0.094 Uiso 1 1 calc R U . . .
H60C H 0.1014 0.0562 0.0020 0.094 Uiso 1 1 calc R U . . .
C61 C -0.0016(4) 0.1874(3) -0.01199(11) 0.0655(10) Uani 1 1 d . . . . .
H61A H -0.0576 0.1453 0.0000 0.098 Uiso 1 1 calc R U . . .
H61B H -0.0137 0.1739 -0.0394 0.098 Uiso 1 1 calc R U . . .
H61C H -0.0185 0.2437 -0.0046 0.098 Uiso 1 1 calc R U . . .
C181 C -0.1256(5) 0.1542(2) 0.47618(11) 0.0838(16) Uani 1 1 d . . . . .
H18M H -0.0937 0.2101 0.4901 0.126 Uiso 1 1 calc R U . . .
H18N H -0.1438 0.1122 0.4939 0.126 Uiso 1 1 calc R U . . .
H18O H -0.2008 0.1555 0.4612 0.126 Uiso 1 1 calc R U . . .
C182 C 0.0916(5) 0.1365(3) 0.47188(12) 0.0844(15) Uani 1 1 d . . . . .
H18P H 0.1522 0.1236 0.4543 0.127 Uiso 1 1 calc R U . . .
H18Q H 0.0821 0.0959 0.4904 0.127 Uiso 1 1 calc R U . . .
H18R H 0.1194 0.1939 0.4848 0.127 Uiso 1 1 calc R U . . .
C65 C 0.6116(5) 0.6824(3) 0.41884(11) 0.0559(12) Uani 0.811(5) 1 d . . P A 1
H65A H 0.5354 0.6888 0.4058 0.084 Uiso 0.811(5) 1 calc R U P A 1
H65B H 0.6291 0.7227 0.4418 0.084 Uiso 0.811(5) 1 calc R U P A 1
H65C H 0.6025 0.6247 0.4255 0.084 Uiso 0.811(5) 1 calc R U P A 1
C109 C 0.8386(4) 0.6900(2) 0.41591(10) 0.0506(11) Uani 0.811(5) 1 d . . P A 1
H10A H 0.8264 0.6337 0.4243 0.076 Uiso 0.811(5) 1 calc R U P A 1
H10B H 0.8571 0.7332 0.4378 0.076 Uiso 0.811(5) 1 calc R U P A 1
H10C H 0.9070 0.6969 0.3995 0.076 Uiso 0.811(5) 1 calc R U P A 1
C110 C 0.7352(6) 0.7886(3) 0.38395(13) 0.0592(12) Uani 0.811(5) 1 d . U P A 1
H11J H 0.7971 0.7971 0.3654 0.089 Uiso 0.811(5) 1 calc R U P A 1
H11K H 0.7631 0.8279 0.4068 0.089 Uiso 0.811(5) 1 calc R U P A 1
H11L H 0.6576 0.7993 0.3735 0.089 Uiso 0.811(5) 1 calc R U P A 1
C190 C 0.3316(5) 0.4945(3) 0.51644(12) 0.0835(14) Uani 1 1 d . . . . .
H19A H 0.2731 0.4413 0.5175 0.125 Uiso 1 1 calc R U . . .
H19B H 0.3719 0.5151 0.5415 0.125 Uiso 1 1 calc R U . . .
H19C H 0.3935 0.4850 0.4987 0.125 Uiso 1 1 calc R U . . .
C191 C 0.3494(5) 0.6435(3) 0.50748(13) 0.0909(15) Uani 1 1 d . U . . .
H19D H 0.4155 0.6417 0.4904 0.136 Uiso 1 1 calc R U . . .
H19E H 0.3845 0.6577 0.5335 0.136 Uiso 1 1 calc R U . . .
H19F H 0.3040 0.6866 0.5011 0.136 Uiso 1 1 calc R U . . .
C192 C 0.1609(5) 0.5652(4) 0.52872(12) 0.0977(16) Uani 1 1 d . U . . .
H19G H 0.1141 0.6056 0.5202 0.146 Uiso 1 1 calc R U . . .
H19H H 0.1945 0.5844 0.5546 0.146 Uiso 1 1 calc R U . . .
H19I H 0.1068 0.5095 0.5277 0.146 Uiso 1 1 calc R U . . .
C96 C 0.5124(6) 0.0562(4) 0.47217(16) 0.1065(18) Uani 1 1 d . . . . .
H96A H 0.5641 0.1012 0.4600 0.128 Uiso 1 1 calc R U . . .
H96B H 0.4308 0.0422 0.4583 0.128 Uiso 1 1 calc R U . . .
C102 C 0.5728(7) -0.0265(5) 0.46751(18) 0.130(3) Uani 1 1 d . . . . .
H10D H 0.5694 -0.0492 0.4406 0.156 Uiso 1 1 calc R U . . .
H10E H 0.6598 -0.0117 0.4773 0.156 Uiso 1 1 calc R U . . .
C111 C 0.4972(8) 0.0904(5) 0.51105(15) 0.149(3) Uani 1 1 d . . . . .
H11P H 0.4542 0.1382 0.5105 0.179 Uiso 1 1 calc R U . . .
H11Q H 0.5792 0.1127 0.5241 0.179 Uiso 1 1 calc R U . . .
C118 C 0.5790(18) 0.7408(10) 0.3933(4) 0.0475(16) Uani 0.189(5) 1 d . U P A 2
H11M H 0.5110 0.6977 0.3999 0.071 Uiso 0.189(5) 1 calc R U P A 2
H11N H 0.5604 0.7558 0.3682 0.071 Uiso 0.189(5) 1 calc R U P A 2
H11O H 0.5900 0.7912 0.4118 0.071 Uiso 0.189(5) 1 calc R U P A 2
C65A C 0.725(2) 0.6750(10) 0.4287(4) 0.0492(14) Uani 0.189(5) 1 d . U P A 2
H65D H 0.7250 0.7234 0.4476 0.074 Uiso 0.189(5) 1 calc R U P A 2
H65E H 0.8006 0.6541 0.4322 0.074 Uiso 0.189(5) 1 calc R U P A 2
H65F H 0.6541 0.6299 0.4315 0.074 Uiso 0.189(5) 1 calc R U P A 2
C1A C 0.806(2) 0.7825(10) 0.3822(5) 0.0444(15) Uani 0.189(5) 1 d . U P A 2
H1AA H 0.7667 0.8034 0.3611 0.067 Uiso 0.189(5) 1 calc R U P A 2
H1AB H 0.8835 0.7683 0.3749 0.067 Uiso 0.189(5) 1 calc R U P A 2
H1AC H 0.8210 0.8265 0.4039 0.067 Uiso 0.189(5) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C131 N001 C130 137.9(2) . . ?
C132 N001 C130 109.3(2) . . ?
C132 N001 C131 108.8(2) . . ?
C2 N002 C3 136.0(2) . . ?
C4 N002 C2 108.64(19) . . ?
C4 N002 C3 108.6(2) . . ?
C67 N003 C66 140.3(2) . . ?
C68 N003 C66 109.4(2) . . ?
C68 N003 C67 108.9(2) . . ?
C90 C93 C86 118.5(2) . . ?
C90 C93 C99 118.9(2) . . ?
C86 C93 C99 122.4(2) . . ?
C79 C71 C78 123.0(2) . . ?
C67 C71 C78 124.7(2) . . ?
C67 C71 C79 112.3(2) . . ?
C2 C5 C11 111.9(2) . . ?
C2 C5 C12 125.0(2) . . ?
C11 C5 C12 123.1(2) . . ?
C93 C90 H90 118.2 . . ?
C93 C90 C83 123.7(2) . . ?
C83 C90 H90 118.2 . . ?
C139 C133 C140 123.0(2) . . ?
C130 C133 C139 112.3(2) . . ?
C130 C133 C140 124.6(2) . . ?
C99 C105 C100 118.2(2) . . ?
C99 C105 C112 118.6(2) . . ?
C112 C105 C100 123.2(2) . . ?
C133 C139 C147 119.8(2) . . ?
C148 C139 C133 120.7(2) . . ?
C148 C139 C147 119.3(2) . . ?
C94 C87 C79 118.4(2) . . ?
C95 C87 C94 120.2(2) . . ?
C95 C87 C79 121.3(2) . . ?
C93 C86 C78 120.4(2) . . ?
C93 C86 C94 116.2(2) . . ?
C78 C86 C94 123.3(2) . . ?
C154 C147 C139 117.9(2) . . ?
C154 C147 C155 120.2(2) . . ?
C155 C147 C139 121.8(2) . . ?
C86 C78 C71 113.60(19) . . ?
C86 C78 C75 118.9(2) . . ?
C75 C78 C71 127.4(2) . . ?
N002 C2 C5 125.7(2) . . ?
N002 C2 C6 107.1(2) . . ?
C5 C2 C6 127.2(2) . . ?
C87 C94 C86 120.8(2) . . ?
C87 C94 C100 117.7(2) . . ?
C100 C94 C86 121.4(2) . . ?
N001 C130 C133 125.3(2) . . ?
N001 C130 C134 106.8(2) . . ?
C133 C130 C134 127.8(2) . . ?
C71 C79 C87 120.2(2) . . ?
C71 C79 C88 120.5(2) . . ?
C88 C79 C87 119.2(2) . . ?
N003 C66 C69 125.4(2) . . ?
N003 C66 C70 106.6(2) . . ?
C69 C66 C70 127.9(2) . . ?
C90 C83 C75 120.3(2) . . ?
C90 C83 C91 115.6(2) . . ?
C75 C83 C91 124.1(2) . . ?
C105 C99 C93 120.2(2) . . ?
C105 C99 C106 118.3(2) . . ?
C106 C99 C93 121.5(2) . . ?
N002 C3 C7 124.8(2) . . ?
N002 C3 C8 107.12(19) . . ?
C7 C3 C8 128.1(2) . . ?
C15 C23 C28 122.4(2) . . ?
C30 C23 C15 121.6(2) . . ?
C30 C23 C28 115.8(2) . . ?
C5 C11 C18 120.2(2) . . ?
C19 C11 C5 121.3(2) . . ?
C19 C11 C18 118.5(2) . . ?
C156 C149 C154 116.9(2) . . ?
C156 C149 C140 121.0(2) . . ?
C140 C149 C154 122.0(2) . . ?
C94 C100 C105 120.8(2) . . ?
C107 C100 C105 120.0(2) . . ?
C107 C100 C94 119.2(2) . . ?
N001 C131 C135 124.9(2) . . ?
N001 C131 C136 107.1(2) . . ?
C135 C131 C136 127.9(2) . . ?
C149 C156 C162 121.0(2) . . ?
C159 C156 C149 120.0(2) . . ?
C159 C156 C162 119.0(2) . . ?
C7 C14 C21 119.7(2) . . ?
C22 C14 C21 118.7(2) . . ?
C22 C14 C7 121.4(2) . . ?
C15 C12 C5 128.0(2) . . ?
C20 C12 C5 114.1(2) . . ?
C20 C12 C15 117.92(19) . . ?
C78 C75 C69 130.3(2) . . ?
C83 C75 C78 117.27(19) . . ?
C83 C75 C69 112.4(2) . . ?
C23 C15 C12 118.4(2) . . ?
C23 C15 C7 113.6(2) . . ?
C12 C15 C7 128.0(2) . . ?
C28 C21 C14 118.3(2) . . ?
C29 C21 C14 121.6(2) . . ?
C29 C21 C28 120.1(2) . . ?
N003 C67 C71 125.2(2) . . ?
N003 C67 C72 107.1(2) . . ?
C71 C67 C72 127.7(2) . . ?
C66 C69 C75 124.0(2) . . ?
C66 C69 C76 112.4(2) . . ?
C76 C69 C75 123.5(2) . . ?
C3 C7 C14 111.7(2) . . ?
C3 C7 C15 125.6(2) . . ?
C14 C7 C15 122.7(2) . . ?
C139 C148 H148 117.9 . . ?
C141 C148 C139 124.3(2) . . ?
C141 C148 H148 117.9 . . ?
C3 C8 C10 108.2(2) . . ?
C16 C8 C3 117.8(2) . . ?
C16 C8 C10 134.0(2) . . ?
C160 C166 H166 118.5 . . ?
C161 C166 H166 118.5 . . ?
C161 C166 C160 123.1(2) . . ?
C14 C22 H22 118.1 . . ?
C16 C22 C14 123.7(2) . . ?
C16 C22 H22 118.1 . . ?
C21 C28 C23 120.7(2) . . ?
C21 C28 C34 117.2(2) . . ?
C34 C28 C23 121.9(2) . . ?
C23 C30 C36 121.2(2) . . ?
C27 C30 C23 119.5(2) . . ?
C27 C30 C36 119.3(2) . . ?
C152 C143 C140 118.1(2) . . ?
C152 C143 C135 113.2(2) . . ?
C140 C143 C135 128.6(2) . . ?
C18 C25 C20 121.6(2) . . ?
C18 C25 C31 116.9(2) . . ?
C31 C25 C20 121.5(2) . . ?
C147 C154 C149 121.5(2) . . ?
C147 C154 C160 117.0(2) . . ?
C160 C154 C149 121.4(2) . . ?
C105 C112 H112 118.2 . . ?
C117 C112 C105 123.6(2) . . ?
C117 C112 H112 118.2 . . ?
C69 C76 C84 120.3(2) . . ?
C69 C76 C85 120.3(2) . . ?
C85 C76 C84 119.3(2) . . ?
C166 C160 C154 120.1(2) . . ?
C166 C160 C167 119.8(2) . . ?
C154 C160 C167 120.1(2) . . ?
C143 C152 C159 121.0(2) . . ?
C143 C152 C157 122.0(2) . . ?
C159 C152 C157 117.0(2) . . ?
C25 C18 C11 118.5(2) . . ?
C25 C18 C26 119.9(2) . . ?
C26 C18 C11 121.6(2) . . ?
C12 C20 C25 122.2(2) . . ?
C27 C20 C12 121.5(2) . . ?
C27 C20 C25 116.3(2) . . ?
C166 C161 C168 120.1(2) . . ?
C155 C161 C166 116.9(2) . . ?
C155 C161 C168 123.0(2) . . ?
C30 C27 C20 120.2(2) . . ?
C30 C27 C33 119.5(2) . . ?
C20 C27 C33 120.2(2) . . ?
C28 C34 C42 119.6(2) . . ?
C41 C34 C28 120.2(2) . . ?
C41 C34 C42 120.0(2) . . ?
C156 C159 C152 120.2(2) . . ?
C156 C159 C165 119.7(2) . . ?
C152 C159 C165 120.1(2) . . ?
C91 C84 C76 118.1(2) . . ?
C91 C84 C92 118.8(2) . . ?
C92 C84 C76 123.0(2) . . ?
C149 C140 C133 113.86(19) . . ?
C149 C140 C143 118.5(2) . . ?
C143 C140 C133 127.6(2) . . ?
C67 C72 C73 107.5(2) . . ?
C80 C72 C67 117.2(2) . . ?
C80 C72 C73 135.2(2) . . ?
C147 C155 H155 118.8 . . ?
C161 C155 C147 122.5(2) . . ?
C161 C155 H155 118.8 . . ?
C95 C101 C107 117.5(2) . . ?
C95 C101 C108 122.9(2) . . ?
C107 C101 C108 119.5(2) . . ?
C117 C119 C120 110.7(2) . . ?
C117 C119 C121 108.3(2) . . ?
C117 C119 C122 112.1(2) . . ?
C120 C119 C121 109.1(2) . . ?
C120 C119 C122 108.0(2) . . ?
C122 C119 C121 108.4(2) . . ?
C8 C16 H16 121.4 . . ?
C22 C16 C8 117.2(2) . . ?
C22 C16 H16 121.4 . . ?
N001 C132 C137 113.3(2) . . ?
N001 C132 C138 112.8(2) . . ?
C138 C132 C137 132.7(2) . . ?
C112 C117 C119 121.1(2) . . ?
C112 C117 C113 116.6(2) . . ?
C113 C117 C119 122.3(2) . . ?
N002 C4 C9 113.2(2) . . ?
N002 C4 C10 112.8(2) . . ?
C9 C4 C10 131.3(2) . . ?
C11 C19 H19 117.9 . . ?
C13 C19 C11 124.3(2) . . ?
C13 C19 H19 117.9 . . ?
C132 C137 C136 102.9(2) . . ?
C132 C137 C145 112.5(2) . . ?
C145 C137 C136 144.2(2) . . ?
C50 C56 C54 117.1(2) . . ?
C50 C56 C58 123.4(2) . . ?
C54 C56 C58 119.5(2) . . ?
C162 C167 C160 118.3(2) . . ?
C174 C167 C160 121.8(2) . . ?
C174 C167 C162 119.9(2) . . ?
C132 C138 C134 103.2(2) . . ?
C132 C138 C146 112.6(2) . . ?
C146 C138 C134 144.0(2) . . ?
C99 C106 H106 119.2 . . ?
C113 C106 C99 121.7(2) . . ?
C113 C106 H106 119.2 . . ?
C131 C135 C143 124.8(2) . . ?
C131 C135 C142 111.9(2) . . ?
C142 C135 C143 123.2(2) . . ?
C87 C95 H95 118.9 . . ?
C101 C95 C87 122.2(2) . . ?
C101 C95 H95 118.9 . . ?
C42 C36 C30 120.5(2) . . ?
C42 C36 C44 118.0(2) . . ?
C44 C36 C30 121.5(2) . . ?
C117 C113 H113 119.4 . . ?
C106 C113 C117 121.3(2) . . ?
C106 C113 H113 119.4 . . ?
C84 C91 C83 120.4(2) . . ?
C84 C91 C97 117.1(2) . . ?
C97 C91 C83 122.5(2) . . ?
N003 C68 C73 113.5(2) . . ?
N003 C68 C74 112.8(2) . . ?
C73 C68 C74 133.2(2) . . ?
C41 C35 C43 119.9(2) . . ?
C29 C35 C41 117.1(2) . . ?
C29 C35 C43 123.0(2) . . ?
C2 C6 C9 107.9(2) . . ?
C13 C6 C2 118.0(2) . . ?
C13 C6 C9 133.9(2) . . ?
C130 C134 C138 107.8(2) . . ?
C141 C134 C130 117.1(2) . . ?
C141 C134 C138 135.0(2) . . ?
C167 C162 C156 120.8(2) . . ?
C169 C162 C156 121.4(2) . . ?
C169 C162 C167 117.8(2) . . ?
C135 C142 C150 119.5(2) . . ?
C135 C142 C151 121.3(2) . . ?
C151 C142 C150 118.9(2) . . ?
C100 C107 C101 123.1(2) . . ?
C100 C107 H107 118.5 . . ?
C101 C107 H107 118.5 . . ?
C68 C73 C72 102.9(2) . . ?
C68 C73 C81 112.6(2) . . ?
C81 C73 C72 144.4(2) . . ?
C4 C9 C6 103.1(2) . . ?
C4 C9 C1 113.2(2) . . ?
C1 C9 C6 142.6(2) . . ?
C148 C141 C134 117.7(2) . . ?
C148 C141 H141 121.2 . . ?
C134 C141 H141 121.2 . . ?
C34 C41 C35 122.3(2) . . ?
C34 C41 H41 118.8 . . ?
C35 C41 H41 118.8 . . ?
C131 C136 C137 107.7(2) . . ?
C144 C136 C131 117.4(2) . . ?
C144 C136 C137 134.8(2) . . ?
C56 C50 H50 119.1 . . ?
C56 C50 C42 121.8(2) . . ?
C42 C50 H50 119.1 . . ?
C19 C13 C6 117.2(2) . . ?
C19 C13 H13 121.4 . . ?
C6 C13 H13 121.4 . . ?
C79 C88 H88 117.9 . . ?
C80 C88 C79 124.1(2) . . ?
C80 C88 H88 117.9 . . ?
C162 C169 C173 118.7(2) . . ?
C178 C169 C162 120.1(2) . . ?
C178 C169 C173 121.1(2) . . ?
C103 C98 C104 121.9(2) . . ?
C92 C98 C103 116.5(2) . . ?
C92 C98 C104 121.6(2) . . ?
C167 C174 H174 118.6 . . ?
C184 C174 C167 122.9(2) . . ?
C184 C174 H174 118.6 . . ?
C98 C103 H103 119.5 . . ?
C97 C103 C98 120.9(2) . . ?
C97 C103 H103 119.5 . . ?
C66 C70 C74 108.0(2) . . ?
C77 C70 C66 117.0(2) . . ?
C77 C70 C74 134.9(2) . . ?
C21 C29 H29 118.8 . . ?
C35 C29 C21 122.4(2) . . ?
C35 C29 H29 118.8 . . ?
C36 C42 C34 117.9(2) . . ?
C50 C42 C34 121.8(2) . . ?
C50 C42 C36 120.2(2) . . ?
C68 C74 C70 103.2(2) . . ?
C68 C74 C82 112.4(2) . . ?
C82 C74 C70 144.3(2) . . ?
C136 C144 H144 121.1 . . ?
C151 C144 C136 117.8(2) . . ?
C151 C144 H144 121.1 . . ?
C114 C108 C101 112.9(2) . . ?
C114 C108 C116 108.0(2) . . ?
C115 C108 C101 108.2(2) . . ?
C115 C108 C114 109.0(2) . . ?
C115 C108 C116 109.7(2) . . ?
C116 C108 C101 109.0(2) . . ?
C56 C54 H54 118.8 . . ?
C44 C54 C56 122.3(2) . . ?
C44 C54 H54 118.8 . . ?
C161 C168 C177 110.3(2) . . ?
C175 C168 C161 112.2(2) . . ?
C175 C168 C176 109.5(2) . . ?
C175 C168 C177 107.6(2) . . ?
C176 C168 C161 109.3(2) . . ?
C176 C168 C177 107.8(2) . . ?
C174 C184 C178 116.7(2) . . ?
C174 C184 C129 123.4(2) . . ?
C178 C184 C129 120.0(2) . . ?
C35 C43 C51 109.6(2) . . ?
C35 C43 C53 111.5(2) . . ?
C51 C43 C53 108.4(2) . . ?
C52 C43 C35 108.9(2) . . ?
C52 C43 C51 109.6(2) . . ?
C52 C43 C53 108.8(2) . . ?
C4 C10 C8 103.2(2) . . ?
C4 C10 C17 113.2(2) . . ?
C17 C10 C8 142.4(2) . . ?
C91 C97 H97 118.6 . . ?
C103 C97 C91 122.8(2) . . ?
C103 C97 H97 118.6 . . ?
C25 C31 C38 122.4(2) . . ?
C37 C31 C25 121.1(2) . . ?
C37 C31 C38 116.0(2) . . ?
C36 C44 C40 119.3(2) . . ?
C54 C44 C36 120.0(2) . . ?
C54 C44 C40 120.6(2) . . ?
C138 C146 H146 120.9 . . ?
C138 C146 C153 118.1(2) . . ?
C153 C146 H146 120.9 . . ?
C18 C26 H26 118.4 . . ?
C32 C26 C18 123.2(2) . . ?
C32 C26 H26 118.4 . . ?
C137 C145 H145 120.9 . . ?
C153 C145 C137 118.2(2) . . ?
C153 C145 H145 120.9 . . ?
C150 C157 C152 121.9(2) . . ?
C150 C157 C163 116.4(2) . . ?
C163 C157 C152 121.8(2) . . ?
C72 C80 H80 120.9 . . ?
C88 C80 C72 118.1(2) . . ?
C88 C80 H80 120.9 . . ?
C9 C1 H1 120.8 . . ?
C9 C1 C24 118.4(2) . . ?
C24 C1 H1 120.8 . . ?
C157 C150 C142 117.7(2) . . ?
C158 C150 C142 121.3(2) . . ?
C158 C150 C157 120.9(2) . . ?
C169 C178 C184 122.5(2) . . ?
C169 C178 H178 118.8 . . ?
C184 C178 H178 118.8 . . ?
C73 C81 H81 121.0 . . ?
C73 C81 C89 118.1(2) . . ?
C89 C81 H81 121.0 . . ?
C10 C17 H17 120.8 . . ?
C10 C17 C24 118.4(2) . . ?
C24 C17 H17 120.8 . . ?
C26 C32 C39 120.8(2) . . ?
C37 C32 C26 116.2(2) . . ?
C37 C32 C39 122.9(2) . . ?
C168 C175 H17A 109.5 . . ?
C168 C175 H17B 109.5 . . ?
C168 C175 H17C 109.5 . . ?
H17A C175 H17B 109.5 . . ?
H17A C175 H17C 109.5 . . ?
H17B C175 H17C 109.5 . . ?
C142 C151 H151 118.2 . . ?
C144 C151 C142 123.6(2) . . ?
C144 C151 H151 118.2 . . ?
C84 C92 H92 118.1 . . ?
C98 C92 C84 123.9(2) . . ?
C98 C92 H92 118.1 . . ?
C31 C37 H37 118.7 . . ?
C32 C37 C31 122.7(2) . . ?
C32 C37 H37 118.7 . . ?
C150 C158 H158 119.1 . . ?
C164 C158 C150 121.9(3) . . ?
C164 C158 H158 119.1 . . ?
C43 C51 H51A 109.5 . . ?
C43 C51 H51B 109.5 . . ?
C43 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C108 C114 H11A 109.5 . . ?
C108 C114 H11B 109.5 . . ?
C108 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C157 C163 C171 119.2(2) . . ?
C170 C163 C157 120.4(3) . . ?
C170 C163 C171 120.3(3) . . ?
C62 C58 C56 111.8(2) . . ?
C62 C58 C63 108.6(3) . . ?
C62 C58 C64 109.0(3) . . ?
C63 C58 C56 110.3(2) . . ?
C63 C58 C64 108.0(3) . . ?
C64 C58 C56 108.9(2) . . ?
C146 C153 H153 117.5 . . ?
C145 C153 C146 125.0(2) . . ?
C145 C153 H153 117.5 . . ?
C43 C52 H52A 109.5 . . ?
C43 C52 H52B 109.5 . . ?
C43 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C108 C115 H11D 109.5 . . ?
C108 C115 H11E 109.5 . . ?
C108 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C81 C89 H89 117.5 . . ?
C81 C89 C82 124.9(2) . . ?
C82 C89 H89 117.5 . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C184 C129 C187 112.3(2) . . ?
C184 C129 C188 109.2(2) . . ?
C184 C129 C189 109.2(3) . . ?
C188 C129 C187 108.1(3) . . ?
C188 C129 C189 108.9(3) . . ?
C189 C129 C187 109.1(3) . . ?
C119 C122 H12G 109.5 . . ?
C119 C122 H12H 109.5 . . ?
C119 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C74 C82 C89 118.4(2) . . ?
C74 C82 H82 120.8 . . ?
C89 C82 H82 120.8 . . ?
C1 C24 C17 124.2(2) . . ?
C1 C24 H24 117.9 . . ?
C17 C24 H24 117.9 . . ?
C173 C165 C159 120.9(2) . . ?
C171 C165 C159 121.2(2) . . ?
C171 C165 C173 117.8(3) . . ?
C76 C85 H85 117.8 . . ?
C77 C85 C76 124.4(2) . . ?
C77 C85 H85 117.8 . . ?
C158 C164 C172 123.2(3) . . ?
C170 C164 C158 116.7(2) . . ?
C170 C164 C172 120.0(3) . . ?
C168 C176 H17D 109.5 . . ?
C168 C176 H17E 109.5 . . ?
C168 C176 H17F 109.5 . . ?
H17D C176 H17E 109.5 . . ?
H17D C176 H17F 109.5 . . ?
H17E C176 H17F 109.5 . . ?
C163 C170 H170 118.6 . . ?
C164 C170 C163 122.9(3) . . ?
C164 C170 H170 118.6 . . ?
C70 C77 H77 121.1 . . ?
C85 C77 C70 117.8(2) . . ?
C85 C77 H77 121.1 . . ?
C32 C39 C46 108.2(2) . . ?
C47 C39 C32 110.6(2) . . ?
C47 C39 C46 109.8(3) . . ?
C48 C39 C32 112.3(3) . . ?
C48 C39 C46 107.6(3) . . ?
C48 C39 C47 108.3(3) . . ?
C168 C177 H17G 109.5 . . ?
C168 C177 H17H 109.5 . . ?
C168 C177 H17I 109.5 . . ?
H17G C177 H17H 109.5 . . ?
H17G C177 H17I 109.5 . . ?
H17H C177 H17I 109.5 . . ?
C165 C173 C169 119.3(2) . . ?
C183 C173 C169 121.0(3) . . ?
C183 C173 C165 119.6(3) . . ?
C43 C53 H53A 109.5 . . ?
C43 C53 H53B 109.5 . . ?
C43 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C165 C171 C163 118.2(3) . . ?
C179 C171 C163 121.2(2) . . ?
C179 C171 C165 120.6(3) . . ?
C98 C104 C109 108.4(3) . . ?
C98 C104 C118 102.2(5) . . ?
C98 C104 C1A 108.5(6) . . ?
C65 C104 C98 108.7(3) . . ?
C65 C104 C109 107.6(3) . . ?
C110 C104 C98 113.9(3) . . ?
C110 C104 C65 110.5(4) . . ?
C110 C104 C109 107.6(3) . . ?
C65A C104 C98 119.7(7) . . ?
C65A C104 C118 102.8(10) . . ?
C65A C104 C1A 121.6(10) . . ?
C1A C104 C118 97.1(10) . . ?
C183 C185 C179 117.0(3) . . ?
C183 C185 C186 122.1(3) . . ?
C179 C185 C186 120.7(3) . . ?
C129 C187 H18A 109.5 . . ?
C129 C187 H18B 109.5 . . ?
C129 C187 H18C 109.5 . . ?
H18A C187 H18B 109.5 . . ?
H18A C187 H18C 109.5 . . ?
H18B C187 H18C 109.5 . . ?
C173 C183 H183 118.6 . . ?
C185 C183 C173 122.7(3) . . ?
C185 C183 H183 118.6 . . ?
C171 C179 C185 122.1(3) . . ?
C171 C179 H179 118.9 . . ?
C185 C179 H179 118.9 . . ?
C129 C188 H18D 109.5 . . ?
C129 C188 H18E 109.5 . . ?
C129 C188 H18F 109.5 . . ?
H18D C188 H18E 109.5 . . ?
H18D C188 H18F 109.5 . . ?
H18E C188 H18F 109.5 . . ?
C108 C116 H11G 109.5 . . ?
C108 C116 H11H 109.5 . . ?
C108 C116 H11I 109.5 . . ?
H11G C116 H11H 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C129 C189 H18G 109.5 . . ?
C129 C189 H18H 109.5 . . ?
C129 C189 H18I 109.5 . . ?
H18G C189 H18H 109.5 . . ?
H18G C189 H18I 109.5 . . ?
H18H C189 H18I 109.5 . . ?
C39 C46 H46A 109.5 . . ?
C39 C46 H46B 109.5 . . ?
C39 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C33 C38 C31 116.8(3) . . ?
C33 C38 C45 120.0(3) . . ?
C45 C38 C31 123.1(3) . . ?
C38 C33 C27 122.1(3) . . ?
C38 C33 C40 117.6(3) . . ?
C40 C33 C27 120.3(3) . . ?
C49 C55 C57 121.2(3) . . ?
C49 C55 C45 116.5(3) . . ?
C45 C55 C57 122.3(3) . . ?
C164 C172 C180 111.9(3) . . ?
C181 C172 C164 109.0(3) . . ?
C181 C172 C180 107.5(3) . . ?
C181 C172 C182 111.3(4) . . ?
C182 C172 C164 109.4(3) . . ?
C182 C172 C180 107.7(3) . . ?
C33 C40 C44 118.5(3) . . ?
C49 C40 C44 122.0(3) . . ?
C49 C40 C33 119.4(3) . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C39 C47 H47A 109.5 . . ?
C39 C47 H47B 109.5 . . ?
C39 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C172 C180 H18J 109.5 . . ?
C172 C180 H18K 109.5 . . ?
C172 C180 H18L 109.5 . . ?
H18J C180 H18K 109.5 . . ?
H18J C180 H18L 109.5 . . ?
H18K C180 H18L 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
C55 C57 C60 113.8(3) . . ?
C55 C57 C61 110.5(3) . . ?
C59 C57 C55 108.7(3) . . ?
C59 C57 C60 107.8(3) . . ?
C59 C57 C61 108.5(3) . . ?
C61 C57 C60 107.3(3) . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C55 C49 C40 123.4(3) . . ?
C55 C49 H49 118.3 . . ?
C40 C49 H49 118.3 . . ?
C190 C186 C185 111.2(3) . . ?
C190 C186 C192 108.1(4) . . ?
C191 C186 C185 112.2(3) . . ?
C191 C186 C190 109.5(4) . . ?
C191 C186 C192 108.2(4) . . ?
C192 C186 C185 107.5(3) . . ?
C38 C45 H45 118.5 . . ?
C55 C45 C38 123.1(3) . . ?
C55 C45 H45 118.5 . . ?
C39 C48 H48A 109.5 . . ?
C39 C48 H48B 109.5 . . ?
C39 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C172 C181 H18M 109.5 . . ?
C172 C181 H18N 109.5 . . ?
C172 C181 H18O 109.5 . . ?
H18M C181 H18N 109.5 . . ?
H18M C181 H18O 109.5 . . ?
H18N C181 H18O 109.5 . . ?
C172 C182 H18P 109.5 . . ?
C172 C182 H18Q 109.5 . . ?
C172 C182 H18R 109.5 . . ?
H18P C182 H18Q 109.5 . . ?
H18P C182 H18R 109.5 . . ?
H18Q C182 H18R 109.5 . . ?
C104 C65 H65A 109.5 . . ?
C104 C65 H65B 109.5 . . ?
C104 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C104 C109 H10A 109.5 . . ?
C104 C109 H10B 109.5 . . ?
C104 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C104 C110 H11J 109.5 . . ?
C104 C110 H11K 109.5 . . ?
C104 C110 H11L 109.5 . . ?
H11J C110 H11K 109.5 . . ?
H11J C110 H11L 109.5 . . ?
H11K C110 H11L 109.5 . . ?
C186 C190 H19A 109.5 . . ?
C186 C190 H19B 109.5 . . ?
C186 C190 H19C 109.5 . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C186 C191 H19D 109.5 . . ?
C186 C191 H19E 109.5 . . ?
C186 C191 H19F 109.5 . . ?
H19D C191 H19E 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
C186 C192 H19G 109.5 . . ?
C186 C192 H19H 109.5 . . ?
C186 C192 H19I 109.5 . . ?
H19G C192 H19H 109.5 . . ?
H19G C192 H19I 109.5 . . ?
H19H C192 H19I 109.5 . . ?
H96A C96 H96B 107.4 . . ?
C102 C96 H96A 108.3 . . ?
C102 C96 H96B 108.3 . . ?
C111 C96 H96A 108.3 . . ?
C111 C96 H96B 108.3 . . ?
C111 C96 C102 116.0(6) . . ?
C96 C102 H10D 110.1 . . ?
C96 C102 H10E 110.1 . . ?
H10D C102 H10E 108.4 . . ?
C111 C102 C96 108.1(7) 2_656 . ?
C111 C102 H10D 110.1 2_656 . ?
C111 C102 H10E 110.1 2_656 . ?
C96 C111 C102 112.7(6) . 2_656 ?
C96 C111 H11P 109.0 . . ?
C96 C111 H11Q 109.0 . . ?
C102 C111 H11P 109.0 2_656 . ?
C102 C111 H11Q 109.0 2_656 . ?
H11P C111 H11Q 107.8 . . ?
C104 C118 H11M 109.5 . . ?
C104 C118 H11N 109.5 . . ?
C104 C118 H11O 109.5 . . ?
H11M C118 H11N 109.5 . . ?
H11M C118 H11O 109.5 . . ?
H11N C118 H11O 109.5 . . ?
C104 C65A H65D 109.5 . . ?
C104 C65A H65E 109.5 . . ?
C104 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C104 C1A H1AA 109.5 . . ?
C104 C1A H1AB 109.5 . . ?
C104 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
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
N001 C130 1.378(3) . ?
N001 C131 1.371(3) . ?
N001 C132 1.351(3) . ?
N002 C2 1.379(3) . ?
N002 C3 1.384(3) . ?
N002 C4 1.357(3) . ?
N003 C66 1.375(3) . ?
N003 C67 1.373(3) . ?
N003 C68 1.347(3) . ?
C93 C90 1.366(3) . ?
C93 C86 1.429(3) . ?
C93 C99 1.469(3) . ?
C71 C78 1.501(3) . ?
C71 C79 1.423(3) . ?
C71 C67 1.401(3) . ?
C5 C2 1.403(3) . ?
C5 C11 1.422(3) . ?
C5 C12 1.502(3) . ?
C90 H90 0.9500 . ?
C90 C83 1.394(3) . ?
C133 C139 1.423(3) . ?
C133 C130 1.401(3) . ?
C133 C140 1.491(3) . ?
C105 C99 1.401(3) . ?
C105 C100 1.469(3) . ?
C105 C112 1.407(3) . ?
C139 C147 1.450(3) . ?
C139 C148 1.419(3) . ?
C87 C94 1.418(3) . ?
C87 C79 1.449(3) . ?
C87 C95 1.404(3) . ?
C86 C78 1.435(3) . ?
C86 C94 1.457(3) . ?
C147 C154 1.411(3) . ?
C147 C155 1.412(3) . ?
C78 C75 1.476(3) . ?
C2 C6 1.424(3) . ?
C94 C100 1.432(3) . ?
C130 C134 1.422(3) . ?
C79 C88 1.430(3) . ?
C66 C69 1.393(3) . ?
C66 C70 1.423(3) . ?
C83 C75 1.423(3) . ?
C83 C91 1.468(3) . ?
C99 C106 1.409(3) . ?
C3 C7 1.390(3) . ?
C3 C8 1.415(3) . ?
C23 C15 1.431(3) . ?
C23 C28 1.464(3) . ?
C23 C30 1.427(3) . ?
C11 C18 1.453(3) . ?
C11 C19 1.415(3) . ?
C149 C156 1.423(3) . ?
C149 C154 1.458(3) . ?
C149 C140 1.435(3) . ?
C100 C107 1.392(3) . ?
C131 C135 1.393(3) . ?
C131 C136 1.427(3) . ?
C156 C159 1.401(3) . ?
C156 C162 1.456(3) . ?
C14 C21 1.445(3) . ?
C14 C7 1.425(3) . ?
C14 C22 1.421(3) . ?
C12 C15 1.465(3) . ?
C12 C20 1.434(3) . ?
C75 C69 1.496(3) . ?
C15 C7 1.499(3) . ?
C21 C28 1.406(3) . ?
C21 C29 1.406(3) . ?
C67 C72 1.429(3) . ?
C69 C76 1.419(3) . ?
C148 H148 0.9500 . ?
C148 C141 1.372(4) . ?
C8 C16 1.394(3) . ?
C8 C10 1.469(3) . ?
C166 H166 0.9500 . ?
C166 C160 1.394(3) . ?
C166 C161 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C16 1.372(3) . ?
C28 C34 1.426(3) . ?
C30 C27 1.399(3) . ?
C30 C36 1.468(3) . ?
C143 C152 1.428(3) . ?
C143 C140 1.473(3) . ?
C143 C135 1.504(3) . ?
C25 C18 1.402(3) . ?
C25 C20 1.474(3) . ?
C25 C31 1.420(3) . ?
C154 C160 1.424(3) . ?
C112 H112 0.9500 . ?
C112 C117 1.388(3) . ?
C76 C84 1.452(3) . ?
C76 C85 1.419(3) . ?
C160 C167 1.452(3) . ?
C152 C159 1.432(3) . ?
C152 C157 1.457(3) . ?
C18 C26 1.407(3) . ?
C20 C27 1.424(3) . ?
C161 C155 1.381(3) . ?
C161 C168 1.540(3) . ?
C27 C33 1.494(4) . ?
C34 C41 1.387(3) . ?
C34 C42 1.456(3) . ?
C159 C165 1.452(4) . ?
C84 C91 1.400(3) . ?
C84 C92 1.412(3) . ?
C72 C73 1.474(3) . ?
C72 C80 1.383(4) . ?
C155 H155 0.9500 . ?
C101 C95 1.379(3) . ?
C101 C107 1.394(3) . ?
C101 C108 1.540(3) . ?
C119 C117 1.530(3) . ?
C119 C120 1.533(4) . ?
C119 C121 1.535(4) . ?
C119 C122 1.534(4) . ?
C16 H16 0.9500 . ?
C132 C137 1.382(3) . ?
C132 C138 1.379(4) . ?
C117 C113 1.404(3) . ?
C4 C9 1.379(4) . ?
C4 C10 1.384(4) . ?
C19 H19 0.9500 . ?
C19 C13 1.370(3) . ?
C137 C136 1.470(4) . ?
C137 C145 1.405(4) . ?
C56 C50 1.390(3) . ?
C56 C54 1.398(4) . ?
C56 C58 1.542(3) . ?
C167 C162 1.413(3) . ?
C167 C174 1.400(3) . ?
C138 C134 1.475(3) . ?
C138 C146 1.401(4) . ?
C106 H106 0.9500 . ?
C106 C113 1.376(3) . ?
C135 C142 1.422(3) . ?
C95 H95 0.9500 . ?
C36 C42 1.405(3) . ?
C36 C44 1.408(3) . ?
C113 H113 0.9500 . ?
C91 C97 1.406(3) . ?
C68 C73 1.378(4) . ?
C68 C74 1.380(4) . ?
C35 C41 1.400(4) . ?
C35 C29 1.381(3) . ?
C35 C43 1.529(3) . ?
C6 C9 1.473(3) . ?
C6 C13 1.387(4) . ?
C134 C141 1.392(3) . ?
C162 C169 1.410(3) . ?
C142 C150 1.441(4) . ?
C142 C151 1.427(4) . ?
C107 H107 0.9500 . ?
C73 C81 1.400(3) . ?
C9 C1 1.399(3) . ?
C141 H141 0.9500 . ?
C41 H41 0.9500 . ?
C136 C144 1.389(4) . ?
C50 H50 0.9500 . ?
C50 C42 1.404(3) . ?
C13 H13 0.9500 . ?
C88 H88 0.9500 . ?
C88 C80 1.365(4) . ?
C169 C178 1.395(4) . ?
C169 C173 1.460(4) . ?
C98 C103 1.403(4) . ?
C98 C92 1.373(4) . ?
C98 C104 1.530(4) . ?
C174 H174 0.9500 . ?
C174 C184 1.385(4) . ?
C103 H103 0.9500 . ?
C103 C97 1.370(3) . ?
C70 C74 1.468(3) . ?
C70 C77 1.382(4) . ?
C29 H29 0.9500 . ?
C74 C82 1.397(4) . ?
C144 H144 0.9500 . ?
C144 C151 1.371(4) . ?
C108 C114 1.530(4) . ?
C108 C115 1.527(4) . ?
C108 C116 1.531(4) . ?
C54 H54 0.9500 . ?
C54 C44 1.393(4) . ?
C168 C175 1.521(4) . ?
C168 C176 1.535(4) . ?
C168 C177 1.548(4) . ?
C184 C178 1.397(4) . ?
C184 C129 1.531(4) . ?
C43 C51 1.533(4) . ?
C43 C52 1.528(4) . ?
C43 C53 1.535(4) . ?
C10 C17 1.395(4) . ?
C97 H97 0.9500 . ?
C31 C37 1.385(4) . ?
C31 C38 1.432(4) . ?
C44 C40 1.472(4) . ?
C146 H146 0.9500 . ?
C146 C153 1.411(4) . ?
C26 H26 0.9500 . ?
C26 C32 1.388(4) . ?
C145 H145 0.9500 . ?
C145 C153 1.400(4) . ?
C157 C150 1.404(4) . ?
C157 C163 1.413(4) . ?
C80 H80 0.9500 . ?
C1 H1 0.9500 . ?
C1 C24 1.404(4) . ?
C150 C158 1.403(3) . ?
C178 H178 0.9500 . ?
C81 H81 0.9500 . ?
C81 C89 1.405(4) . ?
C17 H17 0.9500 . ?
C17 C24 1.409(4) . ?
C32 C37 1.383(4) . ?
C32 C39 1.540(4) . ?
C175 H17A 0.9800 . ?
C175 H17B 0.9800 . ?
C175 H17C 0.9800 . ?
C151 H151 0.9500 . ?
C92 H92 0.9500 . ?
C37 H37 0.9500 . ?
C158 H158 0.9500 . ?
C158 C164 1.385(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C163 C170 1.391(4) . ?
C163 C171 1.453(4) . ?
C58 C62 1.512(4) . ?
C58 C63 1.522(4) . ?
C58 C64 1.536(5) . ?
C153 H153 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C89 H89 0.9500 . ?
C89 C82 1.411(4) . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C129 C187 1.536(4) . ?
C129 C188 1.532(4) . ?
C129 C189 1.534(5) . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C82 H82 0.9500 . ?
C24 H24 0.9500 . ?
C165 C173 1.411(4) . ?
C165 C171 1.409(4) . ?
C85 H85 0.9500 . ?
C85 C77 1.370(4) . ?
C164 C170 1.383(4) . ?
C164 C172 1.532(4) . ?
C176 H17D 0.9800 . ?
C176 H17E 0.9800 . ?
C176 H17F 0.9800 . ?
C170 H170 0.9500 . ?
C77 H77 0.9500 . ?
C39 C46 1.543(4) . ?
C39 C47 1.526(5) . ?
C39 C48 1.521(4) . ?
C177 H17G 0.9800 . ?
C177 H17H 0.9800 . ?
C177 H17I 0.9800 . ?
C173 C183 1.402(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C171 C179 1.388(4) . ?
C104 C65 1.519(6) . ?
C104 C109 1.597(6) . ?
C104 C110 1.492(5) . ?
C104 C118 1.786(19) . ?
C104 C65A 1.378(16) . ?
C104 C1A 1.603(19) . ?
C185 C183 1.383(4) . ?
C185 C179 1.396(4) . ?
C185 C186 1.534(4) . ?
C187 H18A 0.9800 . ?
C187 H18B 0.9800 . ?
C187 H18C 0.9800 . ?
C183 H183 0.9500 . ?
C179 H179 0.9500 . ?
C188 H18D 0.9800 . ?
C188 H18E 0.9800 . ?
C188 H18F 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C189 H18G 0.9800 . ?
C189 H18H 0.9800 . ?
C189 H18I 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C38 C33 1.409(4) . ?
C38 C45 1.410(4) . ?
C33 C40 1.431(4) . ?
C55 C57 1.516(4) . ?
C55 C49 1.381(5) . ?
C55 C45 1.391(4) . ?
C172 C180 1.540(5) . ?
C172 C181 1.514(6) . ?
C172 C182 1.516(6) . ?
C40 C49 1.410(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C180 H18J 0.9800 . ?
C180 H18K 0.9800 . ?
C180 H18L 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C57 1.510(5) . ?
C57 C60 1.537(5) . ?
C57 C61 1.525(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C49 H49 0.9500 . ?
C186 C190 1.505(5) . ?
C186 C191 1.491(6) . ?
C186 C192 1.508(6) . ?
C45 H45 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C181 H18M 0.9800 . ?
C181 H18N 0.9800 . ?
C181 H18O 0.9800 . ?
C182 H18P 0.9800 . ?
C182 H18Q 0.9800 . ?
C182 H18R 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C110 H11J 0.9800 . ?
C110 H11K 0.9800 . ?
C110 H11L 0.9800 . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C191 H19D 0.9800 . ?
C191 H19E 0.9800 . ?
C191 H19F 0.9800 . ?
C192 H19G 0.9800 . ?
C192 H19H 0.9800 . ?
C192 H19I 0.9800 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C102 1.613(9) . ?
C96 C111 1.472(8) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 C111 1.477(9) 2_656 ?
C111 C102 1.477(9) 2_656 ?
C111 H11P 0.9900 . ?
C111 H11Q 0.9900 . ?
C118 H11M 0.9800 . ?
C118 H11N 0.9800 . ?
C118 H11O 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
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
N001 C130 C134 C138 0.8(3) . . . . ?
N001 C130 C134 C141 179.2(2) . . . . ?
N001 C131 C135 C143 -7.2(4) . . . . ?
N001 C131 C135 C142 177.2(2) . . . . ?
N001 C131 C136 C137 -2.6(3) . . . . ?
N001 C131 C136 C144 180.0(2) . . . . ?
N001 C132 C137 C136 2.7(3) . . . . ?
N001 C132 C137 C145 177.2(2) . . . . ?
N001 C132 C138 C134 -1.9(3) . . . . ?
N001 C132 C138 C146 -177.6(2) . . . . ?
N002 C2 C6 C9 -3.5(3) . . . . ?
N002 C2 C6 C13 -179.4(2) . . . . ?
N002 C3 C7 C14 177.6(2) . . . . ?
N002 C3 C7 C15 -1.8(4) . . . . ?
N002 C3 C8 C16 -179.8(2) . . . . ?
N002 C3 C8 C10 2.3(3) . . . . ?
N002 C4 C9 C6 1.3(3) . . . . ?
N002 C4 C9 C1 171.9(3) . . . . ?
N002 C4 C10 C8 -1.8(3) . . . . ?
N002 C4 C10 C17 -172.3(3) . . . . ?
N003 C66 C69 C75 5.7(4) . . . . ?
N003 C66 C69 C76 -177.3(3) . . . . ?
N003 C66 C70 C74 0.9(3) . . . . ?
N003 C66 C70 C77 178.8(3) . . . . ?
N003 C67 C72 C73 0.2(3) . . . . ?
N003 C67 C72 C80 179.3(2) . . . . ?
N003 C68 C73 C72 0.6(3) . . . . ?
N003 C68 C73 C81 178.5(3) . . . . ?
N003 C68 C74 C70 -2.6(3) . . . . ?
N003 C68 C74 C82 -179.4(3) . . . . ?
C93 C90 C83 C75 -6.9(4) . . . . ?
C93 C90 C83 C91 173.6(2) . . . . ?
C93 C86 C78 C71 177.6(2) . . . . ?
C93 C86 C78 C75 -4.6(3) . . . . ?
C93 C86 C94 C87 175.3(2) . . . . ?
C93 C86 C94 C100 -0.1(3) . . . . ?
C93 C99 C106 C113 176.8(2) . . . . ?
C71 C78 C75 C83 173.6(2) . . . . ?
C71 C78 C75 C69 -8.4(4) . . . . ?
C71 C79 C88 C80 4.0(4) . . . . ?
C71 C67 C72 C73 -176.9(3) . . . . ?
C71 C67 C72 C80 2.2(4) . . . . ?
C5 C2 C6 C9 175.6(2) . . . . ?
C5 C2 C6 C13 -0.3(4) . . . . ?
C5 C11 C18 C25 -2.1(3) . . . . ?
C5 C11 C18 C26 -179.1(2) . . . . ?
C5 C11 C19 C13 1.6(4) . . . . ?
C5 C12 C15 C23 -175.2(2) . . . . ?
C5 C12 C15 C7 6.7(4) . . . . ?
C5 C12 C20 C25 -7.1(3) . . . . ?
C5 C12 C20 C27 171.6(2) . . . . ?
C90 C93 C86 C78 7.6(3) . . . . ?
C90 C93 C86 C94 -169.0(2) . . . . ?
C90 C93 C99 C105 167.8(2) . . . . ?
C90 C93 C99 C106 -11.1(3) . . . . ?
C90 C83 C75 C78 9.6(3) . . . . ?
C90 C83 C75 C69 -168.8(2) . . . . ?
C90 C83 C91 C84 171.1(2) . . . . ?
C90 C83 C91 C97 -10.7(4) . . . . ?
C133 C139 C147 C154 6.8(3) . . . . ?
C133 C139 C147 C155 -177.5(2) . . . . ?
C133 C139 C148 C141 -4.3(4) . . . . ?
C133 C130 C134 C138 177.6(2) . . . . ?
C133 C130 C134 C141 -3.9(4) . . . . ?
C105 C99 C106 C113 -2.1(4) . . . . ?
C105 C100 C107 C101 179.0(2) . . . . ?
C105 C112 C117 C119 177.2(2) . . . . ?
C105 C112 C117 C113 -1.3(4) . . . . ?
C139 C133 C130 N001 176.9(2) . . . . ?
C139 C133 C130 C134 0.6(4) . . . . ?
C139 C133 C140 C149 -13.3(3) . . . . ?
C139 C133 C140 C143 166.6(2) . . . . ?
C139 C147 C154 C149 -12.5(3) . . . . ?
C139 C147 C154 C160 169.7(2) . . . . ?
C139 C147 C155 C161 -172.5(2) . . . . ?
C139 C148 C141 C134 0.8(4) . . . . ?
C87 C94 C100 C105 178.6(2) . . . . ?
C87 C94 C100 C107 -3.2(3) . . . . ?
C87 C79 C88 C80 -174.3(3) . . . . ?
C86 C93 C90 C83 -1.9(4) . . . . ?
C86 C93 C99 C105 -8.3(3) . . . . ?
C86 C93 C99 C106 172.8(2) . . . . ?
C86 C78 C75 C83 -3.9(3) . . . . ?
C86 C78 C75 C69 174.1(2) . . . . ?
C86 C94 C100 C105 -5.8(3) . . . . ?
C86 C94 C100 C107 172.3(2) . . . . ?
C147 C139 C148 C141 169.8(2) . . . . ?
C147 C154 C160 C166 4.9(4) . . . . ?
C147 C154 C160 C167 -175.2(2) . . . . ?
C78 C71 C79 C87 -2.4(4) . . . . ?
C78 C71 C79 C88 179.4(2) . . . . ?
C78 C71 C67 N003 1.1(4) . . . . ?
C78 C71 C67 C72 177.7(2) . . . . ?
C78 C86 C94 C87 -1.2(3) . . . . ?
C78 C86 C94 C100 -176.7(2) . . . . ?
C78 C75 C69 C66 -5.9(4) . . . . ?
C78 C75 C69 C76 177.5(2) . . . . ?
C2 N002 C3 C7 31.3(4) . . . . ?
C2 N002 C3 C8 -150.0(3) . . . . ?
C2 N002 C4 C9 -3.6(3) . . . . ?
C2 N002 C4 C10 159.6(2) . . . . ?
C2 C5 C11 C18 176.0(2) . . . . ?
C2 C5 C11 C19 -2.8(3) . . . . ?
C2 C5 C12 C15 9.4(4) . . . . ?
C2 C5 C12 C20 -171.4(2) . . . . ?
C2 C6 C9 C4 1.4(3) . . . . ?
C2 C6 C9 C1 -164.3(4) . . . . ?
C2 C6 C13 C19 -1.3(4) . . . . ?
C94 C87 C79 C71 -5.4(3) . . . . ?
C94 C87 C79 C88 172.9(2) . . . . ?
C94 C87 C95 C101 -0.5(4) . . . . ?
C94 C86 C78 C71 -6.0(3) . . . . ?
C94 C86 C78 C75 171.8(2) . . . . ?
C94 C100 C107 C101 0.9(4) . . . . ?
C130 N001 C131 C135 -21.4(5) . . . . ?
C130 N001 C131 C136 158.2(3) . . . . ?
C130 N001 C132 C137 -166.4(2) . . . . ?
C130 N001 C132 C138 2.5(3) . . . . ?
C130 C133 C139 C147 -170.7(2) . . . . ?
C130 C133 C139 C148 3.3(3) . . . . ?
C130 C133 C140 C149 163.5(2) . . . . ?
C130 C133 C140 C143 -16.6(4) . . . . ?
C130 C134 C141 C148 3.0(3) . . . . ?
C79 C71 C78 C86 7.8(3) . . . . ?
C79 C71 C78 C75 -169.8(2) . . . . ?
C79 C71 C67 N003 -176.5(2) . . . . ?
C79 C71 C67 C72 0.1(4) . . . . ?
C79 C87 C94 C86 7.2(3) . . . . ?
C79 C87 C94 C100 -177.2(2) . . . . ?
C79 C87 C95 C101 179.8(2) . . . . ?
C79 C88 C80 C72 -1.5(4) . . . . ?
C66 N003 C67 C71 -18.4(5) . . . . ?
C66 N003 C67 C72 164.5(3) . . . . ?
C66 N003 C68 C73 -169.9(2) . . . . ?
C66 N003 C68 C74 3.3(3) . . . . ?
C66 C69 C76 C84 178.8(2) . . . . ?
C66 C69 C76 C85 -2.3(4) . . . . ?
C66 C70 C74 C68 0.9(3) . . . . ?
C66 C70 C74 C82 175.9(4) . . . . ?
C66 C70 C77 C85 -0.4(5) . . . . ?
C83 C75 C69 C66 172.3(2) . . . . ?
C83 C75 C69 C76 -4.4(3) . . . . ?
C83 C91 C97 C103 179.5(3) . . . . ?
C99 C93 C90 C83 -178.2(2) . . . . ?
C99 C93 C86 C78 -176.2(2) . . . . ?
C99 C93 C86 C94 7.1(3) . . . . ?
C99 C105 C100 C94 4.7(3) . . . . ?
C99 C105 C100 C107 -173.4(2) . . . . ?
C99 C105 C112 C117 0.1(4) . . . . ?
C99 C106 C113 C117 0.9(4) . . . . ?
C3 N002 C2 C5 -28.2(4) . . . . ?
C3 N002 C2 C6 150.9(3) . . . . ?
C3 N002 C4 C9 -159.8(2) . . . . ?
C3 N002 C4 C10 3.4(3) . . . . ?
C3 C8 C16 C22 2.0(4) . . . . ?
C3 C8 C10 C4 -0.4(3) . . . . ?
C3 C8 C10 C17 165.2(4) . . . . ?
C23 C15 C7 C3 165.3(2) . . . . ?
C23 C15 C7 C14 -14.1(3) . . . . ?
C23 C28 C34 C41 -168.0(2) . . . . ?
C23 C28 C34 C42 6.9(4) . . . . ?
C23 C30 C27 C20 4.6(3) . . . . ?
C23 C30 C27 C33 -175.6(2) . . . . ?
C23 C30 C36 C42 4.3(4) . . . . ?
C23 C30 C36 C44 -173.8(2) . . . . ?
C11 C5 C2 N002 -178.8(2) . . . . ?
C11 C5 C2 C6 2.3(4) . . . . ?
C11 C5 C12 C15 -172.7(2) . . . . ?
C11 C5 C12 C20 6.5(3) . . . . ?
C11 C18 C26 C32 177.9(3) . . . . ?
C11 C19 C13 C6 0.7(4) . . . . ?
C149 C156 C159 C152 2.3(4) . . . . ?
C149 C156 C159 C165 179.8(2) . . . . ?
C149 C156 C162 C167 9.1(4) . . . . ?
C149 C156 C162 C169 -171.2(2) . . . . ?
C149 C154 C160 C166 -172.8(2) . . . . ?
C149 C154 C160 C167 7.0(4) . . . . ?
C100 C105 C99 C93 2.1(3) . . . . ?
C100 C105 C99 C106 -179.0(2) . . . . ?
C100 C105 C112 C117 -179.3(2) . . . . ?
C131 N001 C130 C133 27.3(4) . . . . ?
C131 N001 C130 C134 -155.8(3) . . . . ?
C131 N001 C132 C137 -4.5(3) . . . . ?
C131 N001 C132 C138 164.4(2) . . . . ?
C131 C135 C142 C150 178.4(2) . . . . ?
C131 C135 C142 C151 3.4(4) . . . . ?
C131 C136 C144 C151 2.2(4) . . . . ?
C156 C149 C154 C147 -173.8(2) . . . . ?
C156 C149 C154 C160 3.9(3) . . . . ?
C156 C149 C140 C133 -173.7(2) . . . . ?
C156 C149 C140 C143 6.4(3) . . . . ?
C156 C159 C165 C173 -8.3(4) . . . . ?
C156 C159 C165 C171 175.1(3) . . . . ?
C156 C162 C169 C178 175.0(3) . . . . ?
C156 C162 C169 C173 -8.8(4) . . . . ?
C14 C21 C28 C23 -16.1(4) . . . . ?
C14 C21 C28 C34 168.3(2) . . . . ?
C14 C21 C29 C35 -172.8(2) . . . . ?
C14 C22 C16 C8 -1.0(4) . . . . ?
C12 C5 C2 N002 -0.7(4) . . . . ?
C12 C5 C2 C6 -179.6(2) . . . . ?
C12 C5 C11 C18 -2.1(4) . . . . ?
C12 C5 C11 C19 179.0(2) . . . . ?
C12 C15 C7 C3 -16.5(4) . . . . ?
C12 C15 C7 C14 164.1(2) . . . . ?
C12 C20 C27 C30 4.0(4) . . . . ?
C12 C20 C27 C33 -175.8(2) . . . . ?
C75 C83 C91 C84 -8.3(4) . . . . ?
C75 C83 C91 C97 169.9(2) . . . . ?
C75 C69 C76 C84 -4.2(4) . . . . ?
C75 C69 C76 C85 174.7(3) . . . . ?
C15 C23 C28 C21 8.5(4) . . . . ?
C15 C23 C28 C34 -176.2(2) . . . . ?
C15 C23 C30 C27 -8.0(4) . . . . ?
C15 C23 C30 C36 170.6(2) . . . . ?
C15 C12 C20 C25 172.3(2) . . . . ?
C15 C12 C20 C27 -9.0(3) . . . . ?
C21 C14 C7 C3 -172.4(2) . . . . ?
C21 C14 C7 C15 7.0(4) . . . . ?
C21 C14 C22 C16 173.2(2) . . . . ?
C21 C28 C34 C41 7.5(4) . . . . ?
C21 C28 C34 C42 -177.6(2) . . . . ?
C67 N003 C66 C69 12.1(5) . . . . ?
C67 N003 C66 C70 -166.8(3) . . . . ?
C67 N003 C68 C73 -0.5(3) . . . . ?
C67 N003 C68 C74 172.8(3) . . . . ?
C67 C71 C78 C86 -169.5(2) . . . . ?
C67 C71 C78 C75 12.8(4) . . . . ?
C67 C71 C79 C87 175.3(2) . . . . ?
C67 C71 C79 C88 -3.0(3) . . . . ?
C67 C72 C73 C68 -0.4(3) . . . . ?
C67 C72 C73 C81 -177.1(4) . . . . ?
C67 C72 C80 C88 -1.4(4) . . . . ?
C69 C66 C70 C74 -177.9(3) . . . . ?
C69 C66 C70 C77 0.0(5) . . . . ?
C69 C76 C84 C91 7.0(4) . . . . ?
C69 C76 C84 C92 -174.1(3) . . . . ?
C69 C76 C85 C77 2.2(5) . . . . ?
C7 C3 C8 C16 -1.1(4) . . . . ?
C7 C3 C8 C10 -179.1(3) . . . . ?
C7 C14 C21 C28 8.5(4) . . . . ?
C7 C14 C21 C29 -173.3(2) . . . . ?
C7 C14 C22 C16 -1.1(4) . . . . ?
C148 C139 C147 C154 -167.3(2) . . . . ?
C148 C139 C147 C155 8.3(4) . . . . ?
C8 C3 C7 C14 -0.8(4) . . . . ?
C8 C3 C7 C15 179.8(2) . . . . ?
C8 C10 C17 C24 -161.4(4) . . . . ?
C166 C160 C167 C162 169.9(2) . . . . ?
C166 C160 C167 C174 -10.4(4) . . . . ?
C166 C161 C155 C147 1.2(4) . . . . ?
C166 C161 C168 C175 -159.9(2) . . . . ?
C166 C161 C168 C176 78.4(3) . . . . ?
C166 C161 C168 C177 -40.0(3) . . . . ?
C22 C14 C21 C28 -165.9(2) . . . . ?
C22 C14 C21 C29 12.3(4) . . . . ?
C22 C14 C7 C3 1.8(3) . . . . ?
C22 C14 C7 C15 -178.7(2) . . . . ?
C28 C23 C15 C12 -172.0(2) . . . . ?
C28 C23 C15 C7 6.4(3) . . . . ?
C28 C23 C30 C27 167.1(2) . . . . ?
C28 C23 C30 C36 -14.3(3) . . . . ?
C28 C21 C29 C35 5.4(4) . . . . ?
C28 C34 C41 C35 -0.4(4) . . . . ?
C28 C34 C42 C36 -17.2(4) . . . . ?
C28 C34 C42 C50 164.9(2) . . . . ?
C30 C23 C15 C12 2.7(3) . . . . ?
C30 C23 C15 C7 -178.9(2) . . . . ?
C30 C23 C28 C21 -166.6(2) . . . . ?
C30 C23 C28 C34 8.8(3) . . . . ?
C30 C27 C33 C38 174.5(3) . . . . ?
C30 C27 C33 C40 -7.4(4) . . . . ?
C30 C36 C42 C34 11.8(4) . . . . ?
C30 C36 C42 C50 -170.3(2) . . . . ?
C30 C36 C44 C54 170.2(2) . . . . ?
C30 C36 C44 C40 -13.8(4) . . . . ?
C143 C152 C159 C156 7.8(4) . . . . ?
C143 C152 C159 C165 -169.8(2) . . . . ?
C143 C152 C157 C150 1.3(4) . . . . ?
C143 C152 C157 C163 -179.8(3) . . . . ?
C143 C135 C142 C150 2.7(4) . . . . ?
C143 C135 C142 C151 -172.3(2) . . . . ?
C25 C18 C26 C32 0.9(4) . . . . ?
C25 C20 C27 C30 -177.3(2) . . . . ?
C25 C20 C27 C33 3.0(3) . . . . ?
C25 C31 C37 C32 3.0(4) . . . . ?
C25 C31 C38 C33 5.7(4) . . . . ?
C25 C31 C38 C45 -172.3(3) . . . . ?
C154 C147 C155 C161 3.1(4) . . . . ?
C154 C149 C156 C159 169.4(2) . . . . ?
C154 C149 C156 C162 -11.8(3) . . . . ?
C154 C149 C140 C133 7.6(3) . . . . ?
C154 C149 C140 C143 -172.3(2) . . . . ?
C154 C160 C167 C162 -9.9(4) . . . . ?
C154 C160 C167 C174 169.8(2) . . . . ?
C112 C105 C99 C93 -177.4(2) . . . . ?
C112 C105 C99 C106 1.6(3) . . . . ?
C112 C105 C100 C94 -175.8(2) . . . . ?
C112 C105 C100 C107 6.0(4) . . . . ?
C112 C117 C113 C106 0.8(4) . . . . ?
C76 C84 C91 C83 -1.2(4) . . . . ?
C76 C84 C91 C97 -179.5(2) . . . . ?
C76 C84 C92 C98 -178.8(3) . . . . ?
C76 C85 C77 C70 -0.7(5) . . . . ?
C160 C166 C161 C155 -2.3(4) . . . . ?
C160 C166 C161 C168 179.9(2) . . . . ?
C160 C167 C162 C156 2.0(4) . . . . ?
C160 C167 C162 C169 -177.7(2) . . . . ?
C160 C167 C174 C184 -178.9(3) . . . . ?
C152 C143 C140 C133 -176.5(2) . . . . ?
C152 C143 C140 C149 3.4(3) . . . . ?
C152 C143 C135 C131 -164.6(2) . . . . ?
C152 C143 C135 C142 10.5(3) . . . . ?
C152 C159 C165 C173 169.3(3) . . . . ?
C152 C159 C165 C171 -7.4(4) . . . . ?
C152 C157 C150 C142 12.7(4) . . . . ?
C152 C157 C150 C158 -171.0(3) . . . . ?
C152 C157 C163 C170 170.7(3) . . . . ?
C152 C157 C163 C171 -13.5(4) . . . . ?
C18 C11 C19 C13 -177.3(3) . . . . ?
C18 C25 C20 C12 3.4(4) . . . . ?
C18 C25 C20 C27 -175.3(2) . . . . ?
C18 C25 C31 C37 -1.2(4) . . . . ?
C18 C25 C31 C38 170.7(3) . . . . ?
C18 C26 C32 C37 0.7(4) . . . . ?
C18 C26 C32 C39 -177.5(3) . . . . ?
C20 C12 C15 C23 5.6(3) . . . . ?
C20 C12 C15 C7 -172.5(2) . . . . ?
C20 C25 C18 C11 1.5(3) . . . . ?
C20 C25 C18 C26 178.6(2) . . . . ?
C20 C25 C31 C37 179.6(2) . . . . ?
C20 C25 C31 C38 -8.5(4) . . . . ?
C20 C27 C33 C38 -5.7(4) . . . . ?
C20 C27 C33 C40 172.4(3) . . . . ?
C161 C166 C160 C154 -0.8(4) . . . . ?
C161 C166 C160 C167 179.4(2) . . . . ?
C27 C30 C36 C42 -177.1(2) . . . . ?
C27 C30 C36 C44 4.9(4) . . . . ?
C27 C33 C40 C44 -1.4(4) . . . . ?
C27 C33 C40 C49 179.0(3) . . . . ?
C159 C156 C162 C167 -172.1(2) . . . . ?
C159 C156 C162 C169 7.5(4) . . . . ?
C159 C152 C157 C150 -179.2(2) . . . . ?
C159 C152 C157 C163 -0.3(4) . . . . ?
C159 C165 C173 C169 6.9(4) . . . . ?
C159 C165 C173 C183 -175.1(3) . . . . ?
C159 C165 C171 C163 -6.5(4) . . . . ?
C159 C165 C171 C179 173.1(3) . . . . ?
C84 C76 C85 C77 -178.9(3) . . . . ?
C84 C91 C97 C103 -2.2(4) . . . . ?
C140 C133 C139 C147 6.4(3) . . . . ?
C140 C133 C139 C148 -179.5(2) . . . . ?
C140 C133 C130 N001 -0.2(4) . . . . ?
C140 C133 C130 C134 -176.5(2) . . . . ?
C140 C149 C156 C159 -9.4(4) . . . . ?
C140 C149 C156 C162 169.3(2) . . . . ?
C140 C149 C154 C147 5.0(4) . . . . ?
C140 C149 C154 C160 -177.3(2) . . . . ?
C140 C143 C152 C159 -10.4(4) . . . . ?
C140 C143 C152 C157 169.1(2) . . . . ?
C140 C143 C135 C131 13.7(4) . . . . ?
C140 C143 C135 C142 -171.1(2) . . . . ?
C72 C73 C81 C89 175.4(4) . . . . ?
C155 C147 C154 C149 171.8(2) . . . . ?
C155 C147 C154 C160 -6.0(3) . . . . ?
C155 C161 C168 C175 22.3(4) . . . . ?
C155 C161 C168 C176 -99.4(3) . . . . ?
C155 C161 C168 C177 142.3(3) . . . . ?
C119 C117 C113 C106 -177.6(2) . . . . ?
C16 C8 C10 C4 -177.8(3) . . . . ?
C16 C8 C10 C17 -12.3(6) . . . . ?
C132 N001 C130 C133 -178.9(2) . . . . ?
C132 N001 C130 C134 -1.9(3) . . . . ?
C132 N001 C131 C135 -175.4(2) . . . . ?
C132 N001 C131 C136 4.3(3) . . . . ?
C132 C137 C136 C131 0.0(3) . . . . ?
C132 C137 C136 C144 176.8(3) . . . . ?
C132 C137 C145 C153 -2.8(4) . . . . ?
C132 C138 C134 C130 0.7(3) . . . . ?
C132 C138 C134 C141 -177.4(3) . . . . ?
C132 C138 C146 C153 3.4(4) . . . . ?
C4 N002 C2 C5 -174.8(2) . . . . ?
C4 N002 C2 C6 4.3(3) . . . . ?
C4 N002 C3 C7 177.9(2) . . . . ?
C4 N002 C3 C8 -3.4(3) . . . . ?
C4 C9 C1 C24 -2.7(4) . . . . ?
C4 C10 C17 C24 3.3(4) . . . . ?
C19 C11 C18 C25 176.8(2) . . . . ?
C19 C11 C18 C26 -0.2(4) . . . . ?
C137 C132 C138 C134 164.1(3) . . . . ?
C137 C132 C138 C146 -11.5(4) . . . . ?
C137 C136 C144 C151 -174.4(3) . . . . ?
C137 C145 C153 C146 -3.3(4) . . . . ?
C56 C50 C42 C34 175.6(2) . . . . ?
C56 C50 C42 C36 -2.2(4) . . . . ?
C56 C54 C44 C36 2.4(4) . . . . ?
C56 C54 C44 C40 -173.6(3) . . . . ?
C167 C162 C169 C178 -5.3(4) . . . . ?
C167 C162 C169 C173 170.8(3) . . . . ?
C167 C174 C184 C178 -1.4(4) . . . . ?
C167 C174 C184 C129 179.8(3) . . . . ?
C138 C132 C137 C136 -163.3(3) . . . . ?
C138 C132 C137 C145 11.2(4) . . . . ?
C138 C134 C141 C148 -179.1(3) . . . . ?
C138 C146 C153 C145 2.9(4) . . . . ?
C135 C131 C136 C137 177.0(2) . . . . ?
C135 C131 C136 C144 -0.5(4) . . . . ?
C135 C143 C152 C159 168.1(2) . . . . ?
C135 C143 C152 C157 -12.4(3) . . . . ?
C135 C143 C140 C133 5.2(4) . . . . ?
C135 C143 C140 C149 -174.9(2) . . . . ?
C135 C142 C150 C157 -14.4(4) . . . . ?
C135 C142 C150 C158 169.4(3) . . . . ?
C135 C142 C151 C144 -2.0(4) . . . . ?
C95 C87 C94 C86 -172.5(2) . . . . ?
C95 C87 C94 C100 3.1(3) . . . . ?
C95 C87 C79 C71 174.3(2) . . . . ?
C95 C87 C79 C88 -7.4(4) . . . . ?
C95 C101 C107 C100 1.7(4) . . . . ?
C95 C101 C108 C114 4.8(4) . . . . ?
C95 C101 C108 C115 -115.9(3) . . . . ?
C95 C101 C108 C116 124.9(3) . . . . ?
C36 C30 C27 C20 -174.0(2) . . . . ?
C36 C30 C27 C33 5.8(3) . . . . ?
C36 C44 C40 C33 11.8(4) . . . . ?
C36 C44 C40 C49 -168.7(3) . . . . ?
C91 C83 C75 C78 -171.0(2) . . . . ?
C91 C83 C75 C69 10.6(3) . . . . ?
C91 C84 C92 C98 0.0(4) . . . . ?
C68 N003 C66 C69 176.3(3) . . . . ?
C68 N003 C66 C70 -2.5(3) . . . . ?
C68 N003 C67 C71 177.3(3) . . . . ?
C68 N003 C67 C72 0.2(3) . . . . ?
C68 C73 C81 C89 -1.1(4) . . . . ?
C68 C74 C82 C89 2.8(4) . . . . ?
C6 C9 C1 C24 162.1(3) . . . . ?
C134 C138 C146 C153 -169.4(3) . . . . ?
C162 C156 C159 C152 -176.5(2) . . . . ?
C162 C156 C159 C165 1.1(4) . . . . ?
C162 C167 C174 C184 0.7(4) . . . . ?
C162 C169 C178 C184 4.8(5) . . . . ?
C162 C169 C173 C165 1.6(4) . . . . ?
C162 C169 C173 C183 -176.4(3) . . . . ?
C142 C150 C158 C164 172.2(3) . . . . ?
C107 C101 C95 C87 -1.9(4) . . . . ?
C107 C101 C108 C114 -177.5(2) . . . . ?
C107 C101 C108 C115 61.8(3) . . . . ?
C107 C101 C108 C116 -57.4(3) . . . . ?
C73 C72 C80 C88 177.3(3) . . . . ?
C73 C68 C74 C70 168.9(3) . . . . ?
C73 C68 C74 C82 -7.9(5) . . . . ?
C73 C81 C89 C82 -2.6(5) . . . . ?
C9 C4 C10 C8 157.5(3) . . . . ?
C9 C4 C10 C17 -13.0(5) . . . . ?
C9 C6 C13 C19 -175.8(3) . . . . ?
C9 C1 C24 C17 -4.9(5) . . . . ?
C41 C34 C42 C36 157.7(2) . . . . ?
C41 C34 C42 C50 -20.2(4) . . . . ?
C41 C35 C29 C21 1.9(4) . . . . ?
C41 C35 C43 C51 55.3(3) . . . . ?
C41 C35 C43 C52 -64.6(3) . . . . ?
C41 C35 C43 C53 175.3(3) . . . . ?
C136 C131 C135 C143 173.3(2) . . . . ?
C136 C131 C135 C142 -2.3(4) . . . . ?
C136 C137 C145 C153 168.0(3) . . . . ?
C136 C144 C151 C142 -1.1(4) . . . . ?
C50 C56 C54 C44 3.3(4) . . . . ?
C50 C56 C58 C62 2.0(4) . . . . ?
C50 C56 C58 C63 122.9(3) . . . . ?
C50 C56 C58 C64 -118.6(3) . . . . ?
C13 C6 C9 C4 176.3(3) . . . . ?
C13 C6 C9 C1 10.6(6) . . . . ?
C169 C173 C183 C185 179.6(3) . . . . ?
C98 C103 C97 C91 1.1(4) . . . . ?
C174 C167 C162 C156 -177.6(2) . . . . ?
C174 C167 C162 C169 2.7(4) . . . . ?
C174 C184 C178 C169 -1.4(4) . . . . ?
C174 C184 C129 C187 4.8(4) . . . . ?
C174 C184 C129 C188 124.7(3) . . . . ?
C174 C184 C129 C189 -116.3(3) . . . . ?
C103 C98 C92 C84 -1.1(5) . . . . ?
C103 C98 C104 C65 113.0(3) . . . . ?
C103 C98 C104 C109 -130.3(3) . . . . ?
C103 C98 C104 C110 -10.6(5) . . . . ?
C103 C98 C104 C118 59.2(6) . . . . ?
C103 C98 C104 C65A 171.8(11) . . . . ?
C103 C98 C104 C1A -42.6(10) . . . . ?
C70 C66 C69 C75 -175.6(3) . . . . ?
C70 C66 C69 C76 1.4(4) . . . . ?
C70 C74 C82 C89 -171.9(4) . . . . ?
C29 C21 C28 C23 165.7(2) . . . . ?
C29 C21 C28 C34 -9.9(4) . . . . ?
C29 C35 C41 C34 -4.4(4) . . . . ?
C29 C35 C43 C51 -126.4(3) . . . . ?
C29 C35 C43 C52 113.8(3) . . . . ?
C29 C35 C43 C53 -6.3(4) . . . . ?
C42 C34 C41 C35 -175.2(2) . . . . ?
C42 C36 C44 C54 -7.9(4) . . . . ?
C42 C36 C44 C40 168.1(2) . . . . ?
C74 C68 C73 C72 -170.9(3) . . . . ?
C74 C68 C73 C81 7.0(5) . . . . ?
C74 C70 C77 C85 176.8(3) . . . . ?
C108 C101 C95 C87 175.8(2) . . . . ?
C108 C101 C107 C100 -176.1(2) . . . . ?
C54 C56 C50 C42 -3.3(4) . . . . ?
C54 C56 C58 C62 179.9(3) . . . . ?
C54 C56 C58 C63 -59.1(3) . . . . ?
C54 C56 C58 C64 59.3(3) . . . . ?
C54 C44 C40 C33 -172.2(3) . . . . ?
C54 C44 C40 C49 7.3(5) . . . . ?
C168 C161 C155 C147 179.0(2) . . . . ?
C43 C35 C41 C34 174.1(2) . . . . ?
C43 C35 C29 C21 -176.5(3) . . . . ?
C10 C8 C16 C22 179.2(3) . . . . ?
C10 C4 C9 C6 -157.9(3) . . . . ?
C10 C4 C9 C1 12.7(5) . . . . ?
C10 C17 C24 C1 4.6(5) . . . . ?
C31 C25 C18 C11 -177.7(2) . . . . ?
C31 C25 C18 C26 -0.6(4) . . . . ?
C31 C25 C20 C12 -177.4(2) . . . . ?
C31 C25 C20 C27 3.8(3) . . . . ?
C31 C38 C33 C27 1.3(4) . . . . ?
C31 C38 C33 C40 -176.8(3) . . . . ?
C31 C38 C45 C55 178.8(3) . . . . ?
C44 C36 C42 C34 -170.1(2) . . . . ?
C44 C36 C42 C50 7.8(4) . . . . ?
C44 C40 C49 C55 -177.0(3) . . . . ?
C146 C138 C134 C130 173.8(3) . . . . ?
C146 C138 C134 C141 -4.3(6) . . . . ?
C26 C32 C37 C31 -2.6(4) . . . . ?
C26 C32 C39 C46 60.4(4) . . . . ?
C26 C32 C39 C47 -59.9(4) . . . . ?
C26 C32 C39 C48 179.0(3) . . . . ?
C145 C137 C136 C131 -171.2(4) . . . . ?
C145 C137 C136 C144 5.6(6) . . . . ?
C157 C152 C159 C156 -171.8(2) . . . . ?
C157 C152 C159 C165 10.7(4) . . . . ?
C157 C150 C158 C164 -3.9(5) . . . . ?
C157 C163 C170 C164 4.6(5) . . . . ?
C157 C163 C171 C165 16.7(5) . . . . ?
C157 C163 C171 C179 -162.8(3) . . . . ?
C80 C72 C73 C68 -179.3(3) . . . . ?
C80 C72 C73 C81 4.1(7) . . . . ?
C150 C142 C151 C144 -177.0(3) . . . . ?
C150 C157 C163 C170 -10.4(4) . . . . ?
C150 C157 C163 C171 165.4(3) . . . . ?
C150 C158 C164 C170 -2.3(5) . . . . ?
C150 C158 C164 C172 179.9(3) . . . . ?
C178 C169 C173 C165 177.7(3) . . . . ?
C178 C169 C173 C183 -0.3(5) . . . . ?
C178 C184 C129 C187 -173.9(3) . . . . ?
C178 C184 C129 C188 -54.0(4) . . . . ?
C178 C184 C129 C189 64.9(3) . . . . ?
C81 C89 C82 C74 1.7(5) . . . . ?
C151 C142 C150 C157 160.7(3) . . . . ?
C151 C142 C150 C158 -15.5(4) . . . . ?
C92 C84 C91 C83 179.9(2) . . . . ?
C92 C84 C91 C97 1.6(4) . . . . ?
C92 C98 C103 C97 0.5(4) . . . . ?
C92 C98 C104 C65 -65.6(4) . . . . ?
C92 C98 C104 C109 51.1(4) . . . . ?
C92 C98 C104 C110 170.8(4) . . . . ?
C92 C98 C104 C118 -119.4(6) . . . . ?
C92 C98 C104 C65A -6.8(12) . . . . ?
C92 C98 C104 C1A 138.8(9) . . . . ?
C37 C31 C38 C33 177.9(3) . . . . ?
C37 C31 C38 C45 0.0(5) . . . . ?
C37 C32 C39 C46 -117.7(3) . . . . ?
C37 C32 C39 C47 122.0(3) . . . . ?
C37 C32 C39 C48 0.9(4) . . . . ?
C158 C164 C170 C163 1.9(5) . . . . ?
C158 C164 C172 C180 -4.0(5) . . . . ?
C158 C164 C172 C181 -122.8(4) . . . . ?
C158 C164 C172 C182 115.4(4) . . . . ?
C163 C157 C150 C142 -166.2(3) . . . . ?
C163 C157 C150 C158 10.1(4) . . . . ?
C163 C171 C179 C185 -178.0(3) . . . . ?
C58 C56 C50 C42 174.7(2) . . . . ?
C58 C56 C54 C44 -174.8(3) . . . . ?
C120 C119 C117 C112 51.9(3) . . . . ?
C120 C119 C117 C113 -129.7(3) . . . . ?
C121 C119 C117 C112 -67.7(3) . . . . ?
C121 C119 C117 C113 110.7(3) . . . . ?
C129 C184 C178 C169 177.5(3) . . . . ?
C122 C119 C117 C112 172.7(2) . . . . ?
C122 C119 C117 C113 -8.9(4) . . . . ?
C165 C173 C183 C185 1.6(5) . . . . ?
C165 C171 C179 C185 2.5(5) . . . . ?
C85 C76 C84 C91 -171.9(3) . . . . ?
C85 C76 C84 C92 6.9(4) . . . . ?
C170 C163 C171 C165 -167.5(3) . . . . ?
C170 C163 C171 C179 13.0(5) . . . . ?
C170 C164 C172 C180 178.2(3) . . . . ?
C170 C164 C172 C181 59.4(5) . . . . ?
C170 C164 C172 C182 -62.4(4) . . . . ?
C77 C70 C74 C68 -176.4(4) . . . . ?
C77 C70 C74 C82 -1.5(7) . . . . ?
C39 C32 C37 C31 175.5(3) . . . . ?
C173 C169 C178 C184 -171.2(3) . . . . ?
C173 C165 C171 C163 176.8(3) . . . . ?
C173 C165 C171 C179 -3.7(5) . . . . ?
C171 C163 C170 C164 -171.1(3) . . . . ?
C171 C165 C173 C169 -176.3(3) . . . . ?
C171 C165 C173 C183 1.7(4) . . . . ?
C104 C98 C103 C97 -178.1(3) . . . . ?
C104 C98 C92 C84 177.6(3) . . . . ?
C183 C185 C179 C171 0.8(5) . . . . ?
C183 C185 C186 C190 -147.8(4) . . . . ?
C183 C185 C186 C191 -24.9(5) . . . . ?
C183 C185 C186 C192 94.0(5) . . . . ?
C179 C185 C183 C173 -2.9(5) . . . . ?
C179 C185 C186 C190 37.8(5) . . . . ?
C179 C185 C186 C191 160.8(4) . . . . ?
C179 C185 C186 C192 -80.3(5) . . . . ?
C38 C31 C37 C32 -169.4(3) . . . . ?
C38 C33 C40 C44 176.7(3) . . . . ?
C38 C33 C40 C49 -2.8(5) . . . . ?
C33 C38 C45 C55 0.9(5) . . . . ?
C33 C40 C49 C55 2.5(5) . . . . ?
C172 C164 C170 C163 179.8(3) . . . . ?
C57 C55 C49 C40 179.6(3) . . . . ?
C57 C55 C45 C38 178.6(3) . . . . ?
C49 C55 C57 C59 65.4(4) . . . . ?
C49 C55 C57 C60 -174.5(3) . . . . ?
C49 C55 C57 C61 -53.6(4) . . . . ?
C49 C55 C45 C38 -1.3(5) . . . . ?
C186 C185 C183 C173 -177.4(3) . . . . ?
C186 C185 C179 C171 175.4(3) . . . . ?
C45 C38 C33 C27 179.3(3) . . . . ?
C45 C38 C33 C40 1.2(5) . . . . ?
C45 C55 C57 C59 -114.5(4) . . . . ?
C45 C55 C57 C60 5.6(5) . . . . ?
C45 C55 C57 C61 126.4(4) . . . . ?
C45 C55 C49 C40 -0.4(5) . . . . ?
C102 C96 C111 C102 -54.7(10) . . . 2_656 ?
C111 C96 C102 C111 52.4(8) . . . 2_656 ?
