#------------------------------------------------------------------------------
#$Date: 2025-11-29 19:23:17 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303619 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/58/1575898.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_1575898
loop_
_publ_author_name
'Qiu, Shuhai'
'Zhang, Li'
'Qu, Da-Hui'
'Wang, Zhaohui'
_publ_section_title
;
 Supercycloalkanes: dihydropyrazine-embedded macrocycles with flexible
 conformations resembling cycloalkanes
;
_journal_issue                   43
_journal_name_full               'Chemical Science'
_journal_page_first              20464
_journal_page_last               20472
_journal_paper_doi               10.1039/D5SC06636K
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C300 H280 N10, 5(C9 H12)'
_chemical_formula_sum            'C345 H340 N10'
_chemical_formula_weight         4626.25
_chemical_name_systematic        DPP-P
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-18 deposited with the CCDC.	2025-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.155(3)
_cell_length_b                   37.425(4)
_cell_length_c                   33.005(3)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      43.80
_cell_measurement_theta_min      2.66
_cell_volume                     38483(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE MetalJet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            295276
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        52.097
_diffrn_reflns_theta_max         52.097
_diffrn_reflns_theta_min         1.553
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1525 before and 0.0686 after correction.
The Ratio of minimum to maximum transmission is 0.8007.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.798
_exptl_crystal_description       block
_exptl_crystal_F_000             9920
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1988
_refine_ls_number_reflns         33309
_refine_ls_number_restraints     3845
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.2219
_refine_ls_R_factor_gt           0.1275
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2731
_refine_ls_wR_factor_ref         0.3138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12659
_reflns_number_total             33309
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06636k2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1575895--1575899.cif.
;
_cod_original_cell_volume        38484(6)
_cod_database_code               1575898
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.972
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C174-C173 = C169-C170 = C175-C176 = C180-C178 = C168-C163 = C160-C161 = C167-
 C165 = C189-C184 = C188-C186 = C181-C182 = C151-C152 = C154-C159 = C158-C156
 1.5 with sigma of 0.01
 C172-C173 = C172-C170 = C171-C170 = C178-C177 = C176-C177 = C178-C179
 1.39 with sigma of 0.01
 C173-C170
 2.4 with sigma of 0.01
 C172-C171
 2.4 with sigma of 0.01
 C172_$1-C172
 2.4 with sigma of 0.01
 C177-C179 = C178-C176
 2.4 with sigma of 0.01
 C157-C151 \\sim C153-C151
 with sigma of 0.02
 C15A-C10 \\sim C15-C10
 with sigma of 0.02
 C1A-C101 \\sim C102-C101 \\sim C190-C101 \\sim C104-C101 \\sim C1B-C101 \\sim
C103-C101
 with sigma of 0.02
 C191-C105 \\sim C107-C105 \\sim C1C-C105 \\sim C108-C105 \\sim C1D-C105 \\sim
C106-C105
 with sigma of 0.02
 C1E-C147 \\sim C149-C147 \\sim C1F-C147 \\sim C150-C147 \\sim C148-C147 \\sim
C192-C147
 with sigma of 0.02
3. Restrained planarity
 C151, C152, C153, C154, C155, C156, C157, C158, C159
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C15A, C16A, C17A, C18A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C15, C16, C17, C18}
{C68A, C69A, C70A, C71A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C68, C69, C70, C71}
{C81A, C82A, C83A, C84A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C81, C82, C83, C84}
{C44A, C45A, C46A, C47A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C44, C45, C46, C47}
7. Others
 Sof(C15A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
 Sof(C44A)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46A)=Sof(H46D)=
 Sof(H46E)=Sof(H46F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(2)
 Sof(C44)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=Sof(H46B)=
 Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(2)
 Sof(C68A)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=
 Sof(H70E)=Sof(H70F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=1-FVAR(3)
 Sof(C68)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=
 Sof(H70C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(3)
 Sof(C81A)=Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=Sof(C83A)=Sof(H83D)=
 Sof(H83E)=Sof(H83F)=Sof(C84A)=Sof(H84D)=Sof(H84E)=Sof(H84F)=1-FVAR(4)
 Sof(C81)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(H83C)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(4)
 Sof(C190)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(5)
 Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C103)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C104)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(5)
 Sof(C191)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=
 Sof(H1CC)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=1-FVAR(6)
 Sof(C106)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C107)=Sof(H10M)=Sof(H10N)=
 Sof(H10O)=Sof(C108)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=FVAR(6)
 Sof(C192)=Sof(H19G)=Sof(H19H)=Sof(H19I)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 Sof(H1EC)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=1-FVAR(7)
 Sof(C148)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C149)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C150)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(7)
 Fixed Sof: C151(0.5) H15D(0.5) H15E(0.5) H15F(0.5) C153(0.5) H153(0.5)
 C152(0.5) C157(0.5) H157(0.5) C156(0.5) C155(0.5) H155(0.5) C154(0.5)
 C158(0.5) H15G(0.5) H15H(0.5) H15I(0.5) C159(0.5) H15J(0.5) H15K(0.5)
 H15L(0.5) C160(0.5) H16G(0.5) H16H(0.5) H16I(0.5) C162(0.5) H162(0.5)
 C161(0.5) C166(0.5) H166(0.5) C165(0.5) C164(0.5) H164(0.5) C163(0.5)
 C167(0.5) H16J(0.5) H16K(0.5) H16L(0.5) C168(0.5) H16M(0.5) H16N(0.5)
 H16O(0.5) H17G(0.5) H17H(0.5) H17I(0.5) H17J(0.5) H17K(0.5) H17L(0.5)
 C181(0.5) H18G(0.5) H18H(0.5) H18I(0.5) C182(0.5) C183(0.5) H183(0.5)
 C184(0.5) C185(0.5) H185(0.5) C186(0.5) C187(0.5) H187(0.5) C188(0.5)
 H18J(0.5) H18K(0.5) H18L(0.5) C189(0.5) H18M(0.5) H18N(0.5) H18O(0.5)
8.a Riding coordinates:
 C174(H17G,H17H,H17I)
8.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C11(H11), C19(H19), C20(H20), C22(H22), C30(H30), C32(H32),
 C34(H34), C35(H35), C37(H37), C39(H39), C50(H50), C51(H51), C54(H54), C55(H55),
  C57(H57), C58(H58), C59(H59), C60(H60), C65(H65), C67(H67), C72(H72),
 C73(H73), C78(H78), C80(H80), C91(H91), C93(H93), C95(H95), C96(H96), C98(H98),
  C100(H100), C110(H110), C111(H111), C113(H113), C114(H114), C116(H116),
 C117(H117), C119(H119), C120(H120), C122(H122), C123(H123), C125(H125),
 C126(H126), C131(H131), C132(H132), C134(H134), C141(H141), C143(H143),
 C146(H146), C153(H153), C157(H157), C155(H155), C162(H162), C166(H166),
 C164(H164), C171(H171), C172(H172), C177(H177), C179(H179), C183(H183),
 C185(H185), C187(H187)
8.c Fitted hexagon refined as free rotating group:
 C153(C152,C157,C156,C155,C154), C162(C161,C166,C165,C164,C163), C182(C183,
 C184,C185,C186,C187)
8.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C102(H10A,H10B,H10C),
 C103(H10D,H10E,H10F), C104(H10G,H10H,H10I), C106(H10J,H10K,H10L), C107(H10M,
 H10N,H10O), C108(H10P,H10Q,H10R), C136(H13A,H13B,H13C), C137(H13D,H13E,H13F),
 C138(H13G,H13H,H13I), C148(H14A,H14B,H14C), C149(H14D,H14E,H14F), C150(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C82(H82A,H82B,H82C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F),
 C18A(H18D,H18E,H18F), C45A(H45D,H45E,H45F), C46A(H46D,H46E,H46F), C47A(H47D,
 H47E,H47F), C69A(H69D,H69E,H69F), C70A(H70D,H70E,H70F), C71A(H71D,H71E,H71F),
 C82A(H82D,H82E,H82F), C83A(H83D,H83E,H83F), C84A(H84D,H84E,H84F), C151(H15D,
 H15E,H15F), C158(H15G,H15H,H15I), C159(H15J,H15K,H15L), C160(H16G,H16H,H16I),
 C167(H16J,H16K,H16L), C168(H16M,H16N,H16O), C169(H16P,H16Q,H16R), C175(H17J,
 H17K,H17L), C180(H18P,H18Q,H18R), C181(H18G,H18H,H18I), C188(H18J,H18K,H18L),
 C189(H18M,H18N,H18O), C190(H19A,H19B,H19C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,
 H1BC), C191(H19D,H19E,H19F), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,H1DC),
 C192(H19G,H19H,H19I), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.79833(17) 0.46988(14) 0.76780(14) 0.0885(14) Uani 1 1 d . U . . .
N2 N 0.86992(17) 0.42889(14) 0.76203(14) 0.0902(14) Uani 1 1 d . U . . .
N3 N 0.87009(15) 0.28578(12) 0.50731(13) 0.0761(12) Uani 1 1 d . U . . .
N4 N 0.56076(15) 0.38013(13) 0.50295(13) 0.0791(12) Uani 1 1 d . U . . .
N5 N 0.59162(14) 0.43563(12) 0.54243(13) 0.0744(12) Uani 1 1 d . U . . .
C1 C 0.9443(3) 0.3017(3) 0.8840(3) 0.197(4) Uani 1 1 d . U . . .
H1A H 0.943197 0.314716 0.909739 0.295 Uiso 1 1 calc R U . . .
H1B H 0.971785 0.289148 0.881770 0.295 Uiso 1 1 calc R U . . .
H1C H 0.920759 0.284344 0.882974 0.295 Uiso 1 1 calc R U . . .
C2 C 0.9398(4) 0.3280(3) 0.8489(3) 0.151(3) Uani 1 1 d . U . . .
C3 C 0.8954(3) 0.3466(2) 0.8500(2) 0.127(2) Uani 1 1 d . U . . .
C4 C 0.8866(3) 0.3739(2) 0.8215(2) 0.109(2) Uani 1 1 d . U . . .
H4 H 0.907098 0.379024 0.801029 0.131 Uiso 1 1 calc R U . . .
C5 C 0.8490(3) 0.39307(19) 0.8226(2) 0.1013(19) Uani 1 1 d . U . . .
C6 C 0.8179(3) 0.3866(2) 0.8528(2) 0.1024(18) Uani 1 1 d . U . . .
C7 C 0.7811(2) 0.4084(2) 0.85666(19) 0.0991(18) Uani 1 1 d . U . . .
C8 C 0.7508(3) 0.4022(2) 0.8884(2) 0.110(2) Uani 1 1 d . U . . .
C9 C 0.7170(3) 0.4250(2) 0.8934(2) 0.115(2) Uani 1 1 d . U . . .
H9 H 0.696679 0.420183 0.914106 0.138 Uiso 1 1 calc R U . . .
C10 C 0.7112(2) 0.4555(2) 0.8690(2) 0.114(2) Uani 1 1 d D U . . .
C11 C 0.7409(2) 0.4606(2) 0.83732(19) 0.0994(19) Uani 1 1 d . U . . .
H11 H 0.737382 0.480685 0.819994 0.119 Uiso 1 1 calc R U . . .
C12 C 0.7751(2) 0.4376(2) 0.83039(19) 0.0941(17) Uani 1 1 d . U . . .
C13 C 0.8048(2) 0.44131(19) 0.79778(18) 0.0914(17) Uani 1 1 d . U . . .
C14 C 0.8394(2) 0.42098(18) 0.79370(18) 0.0906(17) Uani 1 1 d . U . . .
C19 C 0.7571(3) 0.3716(2) 0.9144(2) 0.127(3) Uani 1 1 d . U . . .
H19 H 0.736319 0.365990 0.934486 0.152 Uiso 1 1 calc R U . . .
C20 C 0.7922(3) 0.3508(2) 0.9105(2) 0.133(3) Uani 1 1 d . U . . .
H20 H 0.795319 0.331013 0.928240 0.159 Uiso 1 1 calc R U . . .
C21 C 0.8261(3) 0.3574(2) 0.8799(2) 0.121(2) Uani 1 1 d . U . . .
C22 C 0.8638(3) 0.3391(2) 0.8777(2) 0.128(2) Uani 1 1 d . U . . .
H22 H 0.868384 0.320118 0.896296 0.153 Uiso 1 1 calc R U . . .
C23 C 0.9462(4) 0.3099(3) 0.8093(3) 0.228(5) Uani 1 1 d . U . . .
H23A H 0.924143 0.291454 0.805710 0.343 Uiso 1 1 calc R U . . .
H23B H 0.974651 0.298805 0.808627 0.343 Uiso 1 1 calc R U . . .
H23C H 0.943890 0.327460 0.787363 0.343 Uiso 1 1 calc R U . . .
C24 C 0.9765(3) 0.3563(3) 0.8552(3) 0.186(4) Uani 1 1 d . U . . .
H24A H 0.979270 0.370999 0.830819 0.279 Uiso 1 1 calc R U . . .
H24B H 1.003704 0.343833 0.860317 0.279 Uiso 1 1 calc R U . . .
H24C H 0.969578 0.371513 0.878431 0.279 Uiso 1 1 calc R U . . .
C25 C 0.8738(2) 0.46694(19) 0.75687(17) 0.0880(16) Uani 1 1 d . U . . .
C26 C 0.9155(2) 0.48239(18) 0.75311(17) 0.0870(16) Uani 1 1 d . U . . .
C27 C 0.9183(2) 0.52021(18) 0.74666(18) 0.0898(16) Uani 1 1 d . U . . .
C28 C 0.8794(2) 0.54121(18) 0.74752(18) 0.0919(16) Uani 1 1 d . U . . .
C29 C 0.8394(2) 0.52532(18) 0.75367(17) 0.0844(15) Uani 1 1 d . U . . .
C30 C 0.8027(2) 0.54734(19) 0.75681(17) 0.0952(18) Uani 1 1 d . U . . .
H30 H 0.775493 0.536914 0.762017 0.114 Uiso 1 1 calc R U . . .
C31 C 0.8062(3) 0.5840(2) 0.7524(2) 0.1010(18) Uani 1 1 d . U . . .
C32 C 0.8453(3) 0.5989(2) 0.7448(2) 0.1038(19) Uani 1 1 d . U . . .
H32 H 0.846961 0.624088 0.741546 0.125 Uiso 1 1 calc R U . . .
C33 C 0.8824(3) 0.57915(19) 0.7417(2) 0.0985(18) Uani 1 1 d . U . . .
C34 C 0.9241(3) 0.5932(2) 0.7347(2) 0.112(2) Uani 1 1 d . U . . .
H34 H 0.926655 0.618037 0.729293 0.135 Uiso 1 1 calc R U . . .
C35 C 0.9590(3) 0.5740(2) 0.7352(2) 0.112(2) Uani 1 1 d . U . . .
H35 H 0.985902 0.585523 0.731442 0.135 Uiso 1 1 calc R U . . .
C36 C 0.9580(2) 0.5361(2) 0.74131(19) 0.0988(18) Uani 1 1 d . U . . .
C37 C 0.9950(2) 0.5145(2) 0.7433(2) 0.108(2) Uani 1 1 d . U . . .
H37 H 1.022218 0.525521 0.739609 0.130 Uiso 1 1 calc R U . . .
C38 C 0.9937(2) 0.4785(2) 0.7501(2) 0.1016(19) Uani 1 1 d . U . . .
C39 C 0.9536(2) 0.46285(19) 0.75488(17) 0.0953(18) Uani 1 1 d . U . . .
H39 H 0.952094 0.437826 0.759529 0.114 Uiso 1 1 calc R U . . .
C40 C 1.0339(3) 0.4552(2) 0.7528(3) 0.124(2) Uani 1 1 d . U . . .
C41 C 1.0750(2) 0.4765(2) 0.7482(3) 0.142(3) Uani 1 1 d . U . . .
H41A H 1.076529 0.494750 0.769430 0.213 Uiso 1 1 calc R U . . .
H41B H 1.075424 0.488123 0.721540 0.213 Uiso 1 1 calc R U . . .
H41C H 1.099733 0.460443 0.750512 0.213 Uiso 1 1 calc R U . . .
C42 C 1.0308(3) 0.4270(2) 0.7196(3) 0.167(4) Uani 1 1 d . U . . .
H42A H 1.033723 0.438494 0.693050 0.251 Uiso 1 1 calc R U . . .
H42B H 1.002980 0.414967 0.721285 0.251 Uiso 1 1 calc R U . . .
H42C H 1.053882 0.409470 0.723146 0.251 Uiso 1 1 calc R U . . .
C43 C 1.0344(3) 0.4371(2) 0.7951(3) 0.157(3) Uani 1 1 d . U . . .
H43A H 1.056674 0.418537 0.795653 0.235 Uiso 1 1 calc R U . . .
H43B H 1.006392 0.426181 0.800468 0.235 Uiso 1 1 calc R U . . .
H43C H 1.040616 0.454987 0.815976 0.235 Uiso 1 1 calc R U . . .
C48 C 0.8377(2) 0.48697(18) 0.75816(17) 0.0854(15) Uani 1 1 d . U . . .
C49 C 0.7694(2) 0.46149(18) 0.73584(18) 0.0887(17) Uani 1 1 d . U . . .
C50 C 0.7781(2) 0.47322(18) 0.69589(18) 0.0949(18) Uani 1 1 d . U . . .
H50 H 0.803357 0.486509 0.690167 0.114 Uiso 1 1 calc R U . . .
C51 C 0.7495(2) 0.46517(18) 0.66546(18) 0.0940(18) Uani 1 1 d . U . . .
H51 H 0.755959 0.472749 0.638662 0.113 Uiso 1 1 calc R U . . .
C52 C 0.7118(2) 0.44645(17) 0.67220(17) 0.0831(16) Uani 1 1 d . U . . .
C53 C 0.68067(19) 0.43952(17) 0.63954(18) 0.0836(16) Uani 1 1 d . U . . .
C54 C 0.6366(2) 0.44065(17) 0.64622(18) 0.0890(17) Uani 1 1 d . U . . .
H54 H 0.626438 0.443744 0.673124 0.107 Uiso 1 1 calc R U . . .
C55 C 0.60701(19) 0.43743(16) 0.61517(17) 0.0815(16) Uani 1 1 d . U . . .
H55 H 0.577177 0.437939 0.621075 0.098 Uiso 1 1 calc R U . . .
C56 C 0.62078(19) 0.43345(15) 0.57540(17) 0.0775(15) Uani 1 1 d . U . . .
C57 C 0.66460(19) 0.42862(16) 0.56859(17) 0.0839(16) Uani 1 1 d . U . . .
H57 H 0.674383 0.422923 0.542102 0.101 Uiso 1 1 calc R U . . .
C58 C 0.6937(2) 0.43195(16) 0.59935(17) 0.0850(16) Uani 1 1 d . U . . .
H58 H 0.723389 0.429114 0.593621 0.102 Uiso 1 1 calc R U . . .
C59 C 0.7037(2) 0.43558(18) 0.71120(18) 0.0938(18) Uani 1 1 d . U . . .
H59 H 0.678182 0.422712 0.716974 0.113 Uiso 1 1 calc R U . . .
C60 C 0.7324(2) 0.44309(18) 0.74244(19) 0.0973(19) Uani 1 1 d . U . . .
H60 H 0.725945 0.435154 0.769090 0.117 Uiso 1 1 calc R U . . .
C61 C 0.54750(19) 0.42932(17) 0.54706(17) 0.0792(15) Uani 1 1 d . U . . .
C62 C 0.5193(2) 0.45399(17) 0.56719(17) 0.0816(15) Uani 1 1 d . U . . .
C63 C 0.47561(19) 0.44463(17) 0.57079(18) 0.0826(15) Uani 1 1 d . U . . .
C64 C 0.4480(2) 0.46715(19) 0.59409(19) 0.0926(17) Uani 1 1 d . U . . .
C65 C 0.4644(2) 0.49890(18) 0.60994(19) 0.0959(18) Uani 1 1 d . U . . .
H65 H 0.446084 0.513630 0.625828 0.115 Uiso 1 1 calc R U . . .
C66 C 0.5052(2) 0.50944(18) 0.60352(19) 0.0887(16) Uani 1 1 d . U . . .
C67 C 0.5340(2) 0.48717(17) 0.58245(17) 0.0863(16) Uani 1 1 d . U . . .
H67 H 0.562947 0.494331 0.578524 0.104 Uiso 1 1 calc R U . . .
C72 C 0.4039(2) 0.4565(2) 0.5977(2) 0.104(2) Uani 1 1 d . U . . .
H72 H 0.385356 0.470034 0.614622 0.125 Uiso 1 1 calc R U . . .
C73 C 0.3880(2) 0.4281(2) 0.5781(2) 0.109(2) Uani 1 1 d . U . . .
H73 H 0.358458 0.422393 0.580978 0.130 Uiso 1 1 calc R U . . .
C74 C 0.4151(2) 0.40557(19) 0.5522(2) 0.0966(18) Uani 1 1 d . U . . .
C75 C 0.4591(2) 0.41447(17) 0.55048(18) 0.0841(15) Uani 1 1 d . U . . .
C76 C 0.4861(2) 0.39270(17) 0.52605(18) 0.0829(15) Uani 1 1 d . U . . .
C77 C 0.53116(19) 0.40005(16) 0.52657(17) 0.0790(14) Uani 1 1 d . U . . .
C78 C 0.4679(2) 0.36632(17) 0.50195(19) 0.0904(17) Uani 1 1 d . U . . .
H78 H 0.485587 0.353545 0.483529 0.109 Uiso 1 1 calc R U . . .
C79 C 0.4250(2) 0.35825(19) 0.5041(2) 0.1014(18) Uani 1 1 d . U . . .
C80 C 0.3987(2) 0.37778(19) 0.5293(2) 0.103(2) Uani 1 1 d . U . . .
H80 H 0.369039 0.372097 0.531017 0.124 Uiso 1 1 calc R U . . .
C85 C 0.60637(18) 0.43072(16) 0.50222(17) 0.0768(14) Uani 1 1 d . U . . .
C86 C 0.63305(18) 0.45698(16) 0.48260(18) 0.0784(15) Uani 1 1 d . U . . .
C87 C 0.64308(18) 0.45160(16) 0.44181(17) 0.0762(14) Uani 1 1 d . U . . .
C88 C 0.62578(19) 0.42220(16) 0.41984(17) 0.0794(15) Uani 1 1 d . U . . .
C89 C 0.59889(19) 0.39759(16) 0.43965(17) 0.0795(15) Uani 1 1 d . U . . .
C90 C 0.59012(19) 0.40201(16) 0.48183(17) 0.0772(14) Uani 1 1 d . U . . .
C91 C 0.5814(2) 0.36867(16) 0.41678(18) 0.0866(17) Uani 1 1 d . U . . .
H91 H 0.562327 0.352401 0.429642 0.104 Uiso 1 1 calc R U . . .
C92 C 0.5915(2) 0.36378(18) 0.37625(19) 0.0920(17) Uani 1 1 d . U . . .
C93 C 0.6181(2) 0.38880(18) 0.35692(19) 0.0936(18) Uani 1 1 d . U . . .
H93 H 0.625059 0.385764 0.329102 0.112 Uiso 1 1 calc R U . . .
C94 C 0.6347(2) 0.41829(17) 0.37821(18) 0.0841(16) Uani 1 1 d . U . . .
C95 C 0.6613(2) 0.44363(18) 0.35887(19) 0.0919(18) Uani 1 1 d . U . . .
H95 H 0.666739 0.441260 0.330678 0.110 Uiso 1 1 calc R U . . .
C96 C 0.6792(2) 0.47108(18) 0.37918(18) 0.0895(17) Uani 1 1 d . U . . .
H96 H 0.697161 0.487412 0.365141 0.107 Uiso 1 1 calc R U . . .
C97 C 0.6712(2) 0.47619(17) 0.42296(18) 0.0848(16) Uani 1 1 d . U . . .
C98 C 0.6899(2) 0.50311(17) 0.44516(19) 0.0893(17) Uani 1 1 d . U . . .
H98 H 0.709943 0.518435 0.432220 0.107 Uiso 1 1 calc R U . . .
C99 C 0.6806(2) 0.50871(17) 0.48525(19) 0.0887(16) Uani 1 1 d . U . . .
C100 C 0.65087(18) 0.48589(16) 0.50348(18) 0.0816(15) Uani 1 1 d . U . . .
H100 H 0.642559 0.490107 0.530757 0.098 Uiso 1 1 calc R U . . .
C101 C 0.7030(2) 0.53672(19) 0.5118(2) 0.107(2) Uani 1 1 d D U . . .
C102 C 0.7249(4) 0.5657(4) 0.4872(6) 0.130(5) Uani 0.787(11) 1 d D U P A 1
H10A H 0.749065 0.555405 0.472285 0.194 Uiso 0.787(11) 1 calc R U P A 1
H10B H 0.735392 0.584438 0.505462 0.194 Uiso 0.787(11) 1 calc R U P A 1
H10C H 0.704276 0.576011 0.468085 0.194 Uiso 0.787(11) 1 calc R U P A 1
C103 C 0.7372(4) 0.5179(3) 0.5373(4) 0.145(5) Uani 0.787(11) 1 d D U P A 1
H10D H 0.723362 0.500357 0.555115 0.217 Uiso 0.787(11) 1 calc R U P A 1
H10E H 0.752566 0.535513 0.553716 0.217 Uiso 0.787(11) 1 calc R U P A 1
H10F H 0.757478 0.505617 0.519361 0.217 Uiso 0.787(11) 1 calc R U P A 1
C104 C 0.6691(3) 0.5552(3) 0.5392(3) 0.139(4) Uani 0.787(11) 1 d D U P A 1
H10G H 0.647805 0.567242 0.522256 0.208 Uiso 0.787(11) 1 calc R U P A 1
H10H H 0.683365 0.572748 0.556685 0.208 Uiso 0.787(11) 1 calc R U P A 1
H10I H 0.654871 0.537172 0.556079 0.208 Uiso 0.787(11) 1 calc R U P A 1
C105 C 0.5740(3) 0.3314(2) 0.3527(2) 0.107(2) Uani 1 1 d D U . . .
C106 C 0.5425(5) 0.3444(4) 0.3209(5) 0.152(5) Uani 0.704(12) 1 d D U P B 1
H10J H 0.515910 0.352072 0.334158 0.228 Uiso 0.704(12) 1 calc R U P B 1
H10K H 0.536261 0.325022 0.301890 0.228 Uiso 0.704(12) 1 calc R U P B 1
H10L H 0.555088 0.364624 0.306215 0.228 Uiso 0.704(12) 1 calc R U P B 1
C107 C 0.6123(4) 0.3134(4) 0.3304(5) 0.157(5) Uani 0.704(12) 1 d D U P B 1
H10M H 0.620911 0.328225 0.307241 0.236 Uiso 0.704(12) 1 calc R U P B 1
H10N H 0.603686 0.289724 0.320684 0.236 Uiso 0.704(12) 1 calc R U P B 1
H10O H 0.636583 0.310980 0.349072 0.236 Uiso 0.704(12) 1 calc R U P B 1
C108 C 0.5576(6) 0.3029(3) 0.3811(3) 0.149(5) Uani 0.704(12) 1 d D U P B 1
H10P H 0.579889 0.297213 0.401071 0.223 Uiso 0.704(12) 1 calc R U P B 1
H10Q H 0.550508 0.281360 0.365593 0.223 Uiso 0.704(12) 1 calc R U P B 1
H10R H 0.531939 0.311600 0.395054 0.223 Uiso 0.704(12) 1 calc R U P B 1
C109 C 0.5711(2) 0.34434(17) 0.51356(18) 0.0832(16) Uani 1 1 d . U . . .
C110 C 0.5445(2) 0.32601(18) 0.54076(19) 0.0968(18) Uani 1 1 d . U . . .
H110 H 0.523867 0.338652 0.556332 0.116 Uiso 1 1 calc R U . . .
C111 C 0.5486(2) 0.28921(18) 0.54480(19) 0.0973(19) Uani 1 1 d . U . . .
H111 H 0.530051 0.276739 0.562718 0.117 Uiso 1 1 calc R U . . .
C112 C 0.57925(19) 0.27039(15) 0.52320(18) 0.0847(16) Uani 1 1 d . U . . .
C113 C 0.6081(2) 0.28951(17) 0.50038(19) 0.0906(17) Uani 1 1 d . U . . .
H113 H 0.631214 0.277491 0.487523 0.109 Uiso 1 1 calc R U . . .
C114 C 0.6037(2) 0.32646(17) 0.49587(19) 0.0909(18) Uani 1 1 d . U . . .
H114 H 0.624064 0.339222 0.480060 0.109 Uiso 1 1 calc R U . . .
C115 C 0.8708(2) 0.40749(18) 0.72644(18) 0.0883(17) Uani 1 1 d . U . . .
C116 C 0.8922(2) 0.41694(18) 0.69260(19) 0.0964(19) Uani 1 1 d . U . . .
H116 H 0.907186 0.439038 0.692342 0.116 Uiso 1 1 calc R U . . .
C117 C 0.8932(2) 0.39581(19) 0.65816(19) 0.0983(19) Uani 1 1 d . U . . .
H117 H 0.908973 0.403545 0.635173 0.118 Uiso 1 1 calc R U . . .
C118 C 0.8716(2) 0.36385(18) 0.65676(19) 0.0893(17) Uani 1 1 d . U . . .
C119 C 0.8487(2) 0.35391(18) 0.69011(19) 0.1002(19) Uani 1 1 d . U . . .
H119 H 0.832260 0.332546 0.689211 0.120 Uiso 1 1 calc R U . . .
C120 C 0.8488(2) 0.37447(19) 0.72587(19) 0.1006(19) Uani 1 1 d . U . . .
H120 H 0.834123 0.366255 0.749335 0.121 Uiso 1 1 calc R U . . .
C121 C 0.8708(2) 0.34212(17) 0.61910(18) 0.0894(17) Uani 1 1 d . U . . .
C122 C 0.8344(2) 0.32752(17) 0.60352(18) 0.0898(17) Uani 1 1 d . U . . .
H122 H 0.808276 0.330432 0.617988 0.108 Uiso 1 1 calc R U . . .
C123 C 0.8337(2) 0.30847(16) 0.56727(17) 0.0859(17) Uani 1 1 d . U . . .
H123 H 0.807407 0.299005 0.557472 0.103 Uiso 1 1 calc R U . . .
C124 C 0.8708(2) 0.30325(16) 0.54558(17) 0.0791(15) Uani 1 1 d . U . . .
C125 C 0.9086(2) 0.31619(17) 0.56189(19) 0.0938(18) Uani 1 1 d . U . . .
H125 H 0.935010 0.311711 0.548419 0.113 Uiso 1 1 calc R U . . .
C126 C 0.9085(2) 0.33588(18) 0.59809(19) 0.0979(19) Uani 1 1 d . U . . .
H126 H 0.934752 0.345073 0.608350 0.118 Uiso 1 1 calc R U . . .
C127 C 0.83193(18) 0.26796(14) 0.49398(15) 0.0770(15) Uani 1 1 d . U . . .
C128 C 0.7975(2) 0.28816(19) 0.47639(17) 0.0841(16) Uani 1 1 d . U . . .
C129 C 0.7623(2) 0.26911(17) 0.46093(17) 0.0939(18) Uani 1 1 d . U . . .
C130 C 0.7275(2) 0.2876(3) 0.4439(2) 0.110(2) Uani 1 1 d . U . . .
C131 C 0.6929(2) 0.2679(2) 0.42743(19) 0.127(3) Uani 1 1 d . U . . .
H131 H 0.669195 0.280297 0.416096 0.153 Uiso 1 1 calc R U . . .
C132 C 0.7293(3) 0.3248(3) 0.4421(2) 0.122(2) Uani 1 1 d . U . . .
H132 H 0.705759 0.337259 0.430356 0.147 Uiso 1 1 calc R U . . .
C133 C 0.7633(3) 0.3442(2) 0.4563(2) 0.111(2) Uani 1 1 d . U . . .
C134 C 0.7984(2) 0.32522(19) 0.47404(17) 0.0951(18) Uani 1 1 d . U . . .
H134 H 0.822397 0.337997 0.484241 0.114 Uiso 1 1 calc R U . . .
C135 C 0.7649(3) 0.3857(3) 0.4547(3) 0.136(3) Uani 1 1 d . U . . .
C136 C 0.8081(3) 0.4003(2) 0.4632(3) 0.159(3) Uani 1 1 d . U . . .
H13A H 0.814458 0.397647 0.492162 0.239 Uiso 1 1 calc R U . . .
H13B H 0.808877 0.425610 0.455860 0.239 Uiso 1 1 calc R U . . .
H13C H 0.829499 0.387173 0.447347 0.239 Uiso 1 1 calc R U . . .
C137 C 0.7310(3) 0.4000(3) 0.4827(3) 0.181(4) Uani 1 1 d . U . . .
H13D H 0.703074 0.389718 0.475383 0.272 Uiso 1 1 calc R U . . .
H13E H 0.729636 0.426068 0.480228 0.272 Uiso 1 1 calc R U . . .
H13F H 0.737991 0.393528 0.510681 0.272 Uiso 1 1 calc R U . . .
C138 C 0.7518(3) 0.3977(3) 0.4113(3) 0.181(4) Uani 1 1 d . U . . .
H13G H 0.775194 0.392505 0.392344 0.272 Uiso 1 1 calc R U . . .
H13H H 0.745943 0.423447 0.411254 0.272 Uiso 1 1 calc R U . . .
H13I H 0.725925 0.384766 0.402883 0.272 Uiso 1 1 calc R U . . .
C139 C 0.90823(18) 0.26838(15) 0.49184(16) 0.0791(15) Uani 1 1 d . U . . .
C140 C 0.9416(2) 0.28835(19) 0.4729(2) 0.0938(18) Uani 1 1 d . U . . .
C141 C 0.9398(2) 0.32649(19) 0.4694(2) 0.108(2) Uani 1 1 d . U . . .
H141 H 0.915961 0.339280 0.479893 0.130 Uiso 1 1 calc R U . . .
C142 C 0.9731(3) 0.3445(2) 0.4508(3) 0.144(3) Uani 1 1 d . U . . .
C143 C 1.0076(3) 0.3252(3) 0.4364(3) 0.184(4) Uani 1 1 d . U . . .
H143 H 1.031882 0.337775 0.426377 0.221 Uiso 1 1 calc R U . . .
C144 C 1.0085(3) 0.2870(3) 0.4359(3) 0.182(3) Uani 1 1 d . U . . .
C145 C 0.9752(2) 0.26855(18) 0.4552(2) 0.121(2) Uani 1 1 d . U . . .
C146 C 1.0446(3) 0.2682(2) 0.4203(4) 0.234(5) Uani 1 1 d . U . . .
H146 H 1.068589 0.280967 0.409929 0.281 Uiso 1 1 calc R U . . .
C147 C 0.9714(4) 0.3849(3) 0.4491(4) 0.169(3) Uani 1 1 d D U . . .
C148 C 0.9776(11) 0.3970(7) 0.4933(5) 0.198(8) Uani 0.60(2) 1 d D U P C 1
H14A H 0.958010 0.383543 0.510858 0.296 Uiso 0.60(2) 1 calc R U P C 1
H14B H 0.971310 0.422556 0.495483 0.296 Uiso 0.60(2) 1 calc R U P C 1
H14C H 1.007267 0.392496 0.501580 0.296 Uiso 0.60(2) 1 calc R U P C 1
C149 C 1.0067(9) 0.3977(6) 0.4189(10) 0.210(9) Uani 0.60(2) 1 d D U P C 1
H14D H 1.033189 0.384286 0.423722 0.315 Uiso 0.60(2) 1 calc R U P C 1
H14E H 1.012046 0.423251 0.422990 0.315 Uiso 0.60(2) 1 calc R U P C 1
H14F H 0.996940 0.393641 0.391047 0.315 Uiso 0.60(2) 1 calc R U P C 1
C150 C 0.9278(6) 0.3991(6) 0.4344(10) 0.193(7) Uani 0.60(2) 1 d D U P C 1
H15A H 0.918373 0.385283 0.410743 0.289 Uiso 0.60(2) 1 calc R U P C 1
H15B H 0.930623 0.424305 0.426851 0.289 Uiso 0.60(2) 1 calc R U P C 1
H15C H 0.906572 0.396711 0.456119 0.289 Uiso 0.60(2) 1 calc R U P C 1
C15 C 0.6744(4) 0.4816(3) 0.8770(4) 0.131(3) Uani 0.770(10) 1 d D U P D 1
C16 C 0.6769(5) 0.4964(4) 0.9207(3) 0.158(5) Uani 0.770(10) 1 d D U P D 1
H16A H 0.651342 0.510879 0.926297 0.237 Uiso 0.770(10) 1 calc R U P D 1
H16B H 0.702622 0.511226 0.923515 0.237 Uiso 0.770(10) 1 calc R U P D 1
H16C H 0.678231 0.476472 0.939882 0.237 Uiso 0.770(10) 1 calc R U P D 1
C17 C 0.6313(4) 0.4630(4) 0.8698(5) 0.185(5) Uani 0.770(10) 1 d D U P D 1
H17A H 0.627935 0.443403 0.889284 0.277 Uiso 0.770(10) 1 calc R U P D 1
H17B H 0.630582 0.453357 0.842195 0.277 Uiso 0.770(10) 1 calc R U P D 1
H17C H 0.607911 0.480175 0.873313 0.277 Uiso 0.770(10) 1 calc R U P D 1
C18 C 0.6761(5) 0.5148(4) 0.8502(4) 0.168(5) Uani 0.770(10) 1 d D U P D 1
H18A H 0.652485 0.530879 0.857222 0.252 Uiso 0.770(10) 1 calc R U P D 1
H18B H 0.673546 0.507666 0.821684 0.252 Uiso 0.770(10) 1 calc R U P D 1
H18C H 0.703556 0.527110 0.854279 0.252 Uiso 0.770(10) 1 calc R U P D 1
C44 C 0.7665(5) 0.6083(3) 0.7589(4) 0.123(3) Uani 0.778(11) 1 d D U P E 1
C45 C 0.7299(4) 0.5884(4) 0.7817(4) 0.142(4) Uani 0.778(11) 1 d D U P E 1
H45A H 0.741966 0.575242 0.804715 0.213 Uiso 0.778(11) 1 calc R U P E 1
H45B H 0.715813 0.571607 0.763187 0.213 Uiso 0.778(11) 1 calc R U P E 1
H45C H 0.708822 0.605784 0.791570 0.213 Uiso 0.778(11) 1 calc R U P E 1
C46 C 0.7795(4) 0.6427(3) 0.7841(5) 0.164(5) Uani 0.778(11) 1 d D U P E 1
H46A H 0.754989 0.658978 0.785649 0.246 Uiso 0.778(11) 1 calc R U P E 1
H46B H 0.803563 0.654711 0.770638 0.246 Uiso 0.778(11) 1 calc R U P E 1
H46C H 0.788139 0.635565 0.811476 0.246 Uiso 0.778(11) 1 calc R U P E 1
C47 C 0.7496(4) 0.6195(4) 0.7176(4) 0.165(5) Uani 0.778(11) 1 d D U P E 1
H47A H 0.744294 0.598181 0.701051 0.247 Uiso 0.778(11) 1 calc R U P E 1
H47B H 0.770923 0.634648 0.704094 0.247 Uiso 0.778(11) 1 calc R U P E 1
H47C H 0.722797 0.632840 0.720919 0.247 Uiso 0.778(11) 1 calc R U P E 1
C68 C 0.5216(4) 0.5449(4) 0.6193(4) 0.100(3) Uani 0.678(12) 1 d D U P F 1
C69 C 0.5264(6) 0.5688(3) 0.5833(4) 0.134(4) Uani 0.678(12) 1 d D U P F 1
H69A H 0.527036 0.593793 0.592192 0.202 Uiso 0.678(12) 1 calc R U P F 1
H69B H 0.502100 0.565215 0.564864 0.202 Uiso 0.678(12) 1 calc R U P F 1
H69C H 0.553206 0.563130 0.569130 0.202 Uiso 0.678(12) 1 calc R U P F 1
C70 C 0.5628(5) 0.5403(3) 0.6406(5) 0.149(5) Uani 0.678(12) 1 d D U P F 1
H70A H 0.583601 0.529010 0.622402 0.223 Uiso 0.678(12) 1 calc R U P F 1
H70B H 0.558507 0.525155 0.664483 0.223 Uiso 0.678(12) 1 calc R U P F 1
H70C H 0.573664 0.563707 0.649144 0.223 Uiso 0.678(12) 1 calc R U P F 1
C71 C 0.4868(5) 0.5636(4) 0.6480(4) 0.126(4) Uani 0.678(12) 1 d D U P F 1
H71A H 0.498600 0.585888 0.658849 0.189 Uiso 0.678(12) 1 calc R U P F 1
H71B H 0.479668 0.547476 0.670449 0.189 Uiso 0.678(12) 1 calc R U P F 1
H71C H 0.460822 0.568765 0.632346 0.189 Uiso 0.678(12) 1 calc R U P F 1
C81 C 0.4043(4) 0.3282(4) 0.4773(4) 0.120(3) Uani 0.710(10) 1 d D U P G 1
C82 C 0.3803(5) 0.3019(4) 0.5032(4) 0.158(5) Uani 0.710(10) 1 d D U P G 1
H82A H 0.360661 0.314787 0.521221 0.237 Uiso 0.710(10) 1 calc R U P G 1
H82B H 0.400719 0.288067 0.519425 0.237 Uiso 0.710(10) 1 calc R U P G 1
H82C H 0.363796 0.285678 0.485826 0.237 Uiso 0.710(10) 1 calc R U P G 1
C83 C 0.3708(5) 0.3476(4) 0.4488(5) 0.162(5) Uani 0.710(10) 1 d D U P G 1
H83A H 0.354590 0.329717 0.433514 0.243 Uiso 0.710(10) 1 calc R U P G 1
H83B H 0.386097 0.363344 0.429961 0.243 Uiso 0.710(10) 1 calc R U P G 1
H83C H 0.351063 0.361815 0.465378 0.243 Uiso 0.710(10) 1 calc R U P G 1
C84 C 0.4363(4) 0.3124(4) 0.4470(4) 0.148(5) Uani 0.710(10) 1 d D U P G 1
H84A H 0.459922 0.300980 0.461689 0.223 Uiso 0.710(10) 1 calc R U P G 1
H84B H 0.447709 0.331476 0.429715 0.223 Uiso 0.710(10) 1 calc R U P G 1
H84C H 0.421746 0.294580 0.430071 0.223 Uiso 0.710(10) 1 calc R U P G 1
C15A C 0.6746(9) 0.4819(8) 0.8745(9) 0.135(5) Uani 0.230(10) 1 d D U P D 2
C16A C 0.6481(14) 0.4750(14) 0.9126(11) 0.165(9) Uani 0.230(10) 1 d D U P D 2
H16D H 0.645326 0.449243 0.916913 0.247 Uiso 0.230(10) 1 calc R U P D 2
H16E H 0.619574 0.485645 0.909404 0.247 Uiso 0.230(10) 1 calc R U P D 2
H16F H 0.662511 0.485849 0.936017 0.247 Uiso 0.230(10) 1 calc R U P D 2
C17A C 0.6497(14) 0.4794(13) 0.8350(11) 0.160(9) Uani 0.230(10) 1 d D U P D 2
H17D H 0.667070 0.466973 0.814681 0.240 Uiso 0.230(10) 1 calc R U P D 2
H17E H 0.642796 0.503464 0.825351 0.240 Uiso 0.230(10) 1 calc R U P D 2
H17F H 0.623020 0.466054 0.839600 0.240 Uiso 0.230(10) 1 calc R U P D 2
C18A C 0.6945(13) 0.5186(10) 0.8802(15) 0.153(8) Uani 0.230(10) 1 d D U P D 2
H18D H 0.720898 0.516370 0.896107 0.230 Uiso 0.230(10) 1 calc R U P D 2
H18E H 0.674193 0.534109 0.894451 0.230 Uiso 0.230(10) 1 calc R U P D 2
H18F H 0.701210 0.528903 0.853637 0.230 Uiso 0.230(10) 1 calc R U P D 2
C44A C 0.7661(14) 0.6051(10) 0.7555(11) 0.131(5) Uani 0.222(11) 1 d D U P E 2
C45A C 0.7332(13) 0.5865(12) 0.7270(13) 0.159(9) Uani 0.222(11) 1 d D U P E 2
H45D H 0.716583 0.568881 0.742411 0.239 Uiso 0.222(11) 1 calc R U P E 2
H45E H 0.748498 0.574411 0.704940 0.239 Uiso 0.222(11) 1 calc R U P E 2
H45F H 0.713677 0.604414 0.715578 0.239 Uiso 0.222(11) 1 calc R U P E 2
C46A C 0.7496(15) 0.6000(12) 0.8005(10) 0.143(8) Uani 0.222(11) 1 d D U P E 2
H46D H 0.723848 0.614554 0.804800 0.215 Uiso 0.222(11) 1 calc R U P E 2
H46E H 0.772057 0.607522 0.819517 0.215 Uiso 0.222(11) 1 calc R U P E 2
H46F H 0.742717 0.574783 0.805169 0.215 Uiso 0.222(11) 1 calc R U P E 2
C47A C 0.7717(14) 0.6447(9) 0.7460(15) 0.144(8) Uani 0.222(11) 1 d D U P E 2
H47D H 0.762727 0.649281 0.717990 0.217 Uiso 0.222(11) 1 calc R U P E 2
H47E H 0.801958 0.651288 0.749207 0.217 Uiso 0.222(11) 1 calc R U P E 2
H47F H 0.754083 0.658867 0.764534 0.217 Uiso 0.222(11) 1 calc R U P E 2
C68A C 0.5241(9) 0.5481(9) 0.6160(8) 0.106(4) Uani 0.322(12) 1 d D U P F 2
C69A C 0.5698(8) 0.5563(8) 0.6042(10) 0.132(7) Uani 0.322(12) 1 d D U P F 2
H69D H 0.589147 0.539469 0.617813 0.198 Uiso 0.322(12) 1 calc R U P F 2
H69E H 0.576956 0.580733 0.612401 0.198 Uiso 0.322(12) 1 calc R U P F 2
H69F H 0.572953 0.553923 0.574816 0.198 Uiso 0.322(12) 1 calc R U P F 2
C70A C 0.5152(11) 0.5534(8) 0.6594(7) 0.125(7) Uani 0.322(12) 1 d D U P F 2
H70D H 0.488088 0.541715 0.666482 0.187 Uiso 0.322(12) 1 calc R U P F 2
H70E H 0.513108 0.579043 0.665196 0.187 Uiso 0.322(12) 1 calc R U P F 2
H70F H 0.538538 0.543015 0.675485 0.187 Uiso 0.322(12) 1 calc R U P F 2
C71A C 0.4969(9) 0.5767(8) 0.5905(9) 0.132(7) Uani 0.322(12) 1 d D U P F 2
H71D H 0.487901 0.565955 0.564777 0.198 Uiso 0.322(12) 1 calc R U P F 2
H71E H 0.514591 0.597773 0.585139 0.198 Uiso 0.322(12) 1 calc R U P F 2
H71F H 0.471411 0.583741 0.606033 0.198 Uiso 0.322(12) 1 calc R U P F 2
C81A C 0.4070(9) 0.3299(10) 0.4767(10) 0.125(5) Uani 0.290(10) 1 d D U P G 2
C82A C 0.4341(10) 0.2975(7) 0.4853(11) 0.147(7) Uani 0.290(10) 1 d D U P G 2
H82D H 0.439358 0.295769 0.514453 0.221 Uiso 0.290(10) 1 calc R U P G 2
H82E H 0.461500 0.299690 0.470929 0.221 Uiso 0.290(10) 1 calc R U P G 2
H82F H 0.419006 0.276077 0.475939 0.221 Uiso 0.290(10) 1 calc R U P G 2
C83A C 0.3583(8) 0.3230(10) 0.4864(12) 0.148(8) Uani 0.290(10) 1 d D U P G 2
H83D H 0.345524 0.308686 0.464571 0.221 Uiso 0.290(10) 1 calc R U P G 2
H83E H 0.343176 0.345866 0.488418 0.221 Uiso 0.290(10) 1 calc R U P G 2
H83F H 0.355771 0.310035 0.512059 0.221 Uiso 0.290(10) 1 calc R U P G 2
C84A C 0.4081(12) 0.3428(9) 0.4327(8) 0.144(7) Uani 0.290(10) 1 d D U P G 2
H84D H 0.437857 0.342861 0.422947 0.216 Uiso 0.290(10) 1 calc R U P G 2
H84E H 0.396377 0.367039 0.431088 0.216 Uiso 0.290(10) 1 calc R U P G 2
H84F H 0.390899 0.326719 0.415794 0.216 Uiso 0.290(10) 1 calc R U P G 2
C151 C 0.8524(5) 0.4478(3) 0.5609(4) 0.184(7) Uani 0.5 1 d D U P . .
H15D H 0.822179 0.444052 0.568147 0.276 Uiso 0.5 1 calc R U P . .
H15E H 0.868311 0.425465 0.564892 0.276 Uiso 0.5 1 calc R U P . .
H15F H 0.854324 0.455016 0.532428 0.276 Uiso 0.5 1 calc R U P . .
C153 C 0.8427(3) 0.5013(3) 0.6019(3) 0.123(4) Uani 0.5 1 d DG U P . .
H153 H 0.812997 0.500262 0.595435 0.147 Uiso 0.5 1 calc R U P . .
C152 C 0.8706(3) 0.4757(2) 0.5866(2) 0.134(4) Uani 0.5 1 d DG U P . .
C157 C 0.9141(3) 0.4772(3) 0.5961(3) 0.135(4) Uani 0.5 1 d DG U P . .
H157 H 0.933196 0.459757 0.585613 0.162 Uiso 0.5 1 calc R U P . .
C156 C 0.9295(3) 0.5044(3) 0.6209(3) 0.152(5) Uani 0.5 1 d DG U P . .
C155 C 0.9016(4) 0.5300(3) 0.6362(3) 0.140(5) Uani 0.5 1 d G U P . .
H155 H 0.912143 0.548494 0.653141 0.168 Uiso 0.5 1 calc R U P . .
C154 C 0.8581(4) 0.5284(2) 0.6267(3) 0.145(5) Uani 0.5 1 d DG U P . .
C158 C 0.9754(4) 0.5025(4) 0.6326(4) 0.129(5) Uani 0.5 1 d D U P . .
H15G H 0.978759 0.486108 0.655563 0.194 Uiso 0.5 1 calc R U P . .
H15H H 0.985511 0.526320 0.640354 0.194 Uiso 0.5 1 calc R U P . .
H15I H 0.992380 0.493744 0.609620 0.194 Uiso 0.5 1 calc R U P . .
C159 C 0.8216(4) 0.5533(4) 0.6379(4) 0.138(5) Uani 0.5 1 d D U P . .
H15J H 0.817108 0.570622 0.616048 0.208 Uiso 0.5 1 calc R U P . .
H15K H 0.828845 0.566088 0.662972 0.208 Uiso 0.5 1 calc R U P . .
H15L H 0.795360 0.539411 0.642069 0.208 Uiso 0.5 1 calc R U P . .
C160 C 0.7304(5) 0.3482(4) 0.6715(5) 0.149(6) Uani 0.5 1 d D U P . .
H16G H 0.718757 0.338780 0.646013 0.223 Uiso 0.5 1 calc R U P . .
H16H H 0.754948 0.333626 0.679923 0.223 Uiso 0.5 1 calc R U P . .
H16I H 0.739635 0.372945 0.667502 0.223 Uiso 0.5 1 calc R U P . .
C162 C 0.6535(4) 0.3453(2) 0.6923(3) 0.122(4) Uani 0.5 1 d G U P . .
H162 H 0.645807 0.343551 0.664558 0.147 Uiso 0.5 1 calc R U P . .
C161 C 0.6965(4) 0.3469(2) 0.7035(4) 0.125(4) Uani 0.5 1 d DG U P . .
C166 C 0.7077(3) 0.3494(2) 0.7441(4) 0.144(5) Uani 0.5 1 d G U P . .
H166 H 0.737075 0.350481 0.751711 0.173 Uiso 0.5 1 calc R U P . .
C165 C 0.6759(5) 0.3503(3) 0.7737(3) 0.149(5) Uani 0.5 1 d DG U P . .
C164 C 0.6329(4) 0.3486(3) 0.7626(4) 0.146(5) Uani 0.5 1 d G U P . .
H164 H 0.611221 0.349232 0.782762 0.175 Uiso 0.5 1 calc R U P . .
C163 C 0.6217(3) 0.3461(2) 0.7219(4) 0.131(4) Uani 0.5 1 d DG U P . .
C167 C 0.6799(8) 0.3545(5) 0.8181(4) 0.225(9) Uani 0.5 1 d D U P . .
H16J H 0.708269 0.346201 0.826845 0.338 Uiso 0.5 1 calc R U P . .
H16K H 0.657645 0.340288 0.831597 0.338 Uiso 0.5 1 calc R U P . .
H16L H 0.676399 0.379708 0.825295 0.338 Uiso 0.5 1 calc R U P . .
C168 C 0.5776(4) 0.3392(4) 0.7072(6) 0.175(7) Uani 0.5 1 d D U P . .
H16M H 0.577520 0.339015 0.677485 0.263 Uiso 0.5 1 calc R U P . .
H16N H 0.558366 0.357938 0.717028 0.263 Uiso 0.5 1 calc R U P . .
H16O H 0.567874 0.315917 0.717261 0.263 Uiso 0.5 1 calc R U P . .
C169 C 0.7081(3) 0.3175(3) 0.5571(3) 0.209(5) Uani 1 1 d D U . . .
H16P H 0.727241 0.327498 0.577778 0.313 Uiso 1 1 calc R U . . .
H16Q H 0.685390 0.334781 0.550904 0.313 Uiso 1 1 calc R U . . .
H16R H 0.724590 0.312438 0.532466 0.313 Uiso 1 1 calc R U . . .
C170 C 0.6881(3) 0.2830(3) 0.5729(3) 0.194(4) Uani 1 1 d D U . . .
C171 C 0.7061(4) 0.250000 0.5610(4) 0.179(5) Uani 1 2 d DS TU P . .
H171 H 0.731149 0.249999 0.544564 0.215 Uiso 1 2 calc R U P . .
C172 C 0.6531(3) 0.28207(12) 0.5997(3) 0.202(5) Uani 1 1 d D U . . .
H172 H 0.641798 0.303794 0.610150 0.243 Uiso 1 1 calc R U . . .
C173 C 0.6349(4) 0.250000 0.6112(5) 0.209(6) Uani 1 2 d DS TU P . .
C174 C 0.5972(4) 0.250000 0.6402(4) 0.261(9) Uani 1 2 d DS TU P . .
H17G H 0.596320 0.272840 0.654676 0.392 Uiso 0.5 1 d R U P H -1
H17H H 0.600690 0.230460 0.659666 0.392 Uiso 0.5 1 d R U P H -1
H17I H 0.570390 0.246710 0.625116 0.392 Uiso 0.5 1 d R U P H -1
C175 C 0.7306(4) 0.250000 0.3254(5) 0.249(8) Uani 1 2 d DS TU P . .
H17J H 0.717043 0.273317 0.329809 0.373 Uiso 0.5 1 calc R U P I -1
H17K H 0.713110 0.231315 0.338114 0.373 Uiso 0.5 1 calc R U P I -1
H17L H 0.732909 0.245368 0.296307 0.373 Uiso 0.5 1 calc R U P I -1
C176 C 0.7751(4) 0.250000 0.3442(6) 0.206(6) Uani 1 2 d DS TU P . .
C177 C 0.7949(3) 0.2819(3) 0.3538(3) 0.188(4) Uani 1 1 d D U . . .
H177 H 0.780806 0.303769 0.347833 0.226 Uiso 1 1 calc R U . . .
C178 C 0.8354(3) 0.2825(3) 0.3720(3) 0.181(4) Uani 1 1 d D U . . .
C179 C 0.8559(4) 0.250000 0.3810(4) 0.173(5) Uani 1 2 d DS TU P . .
H179 H 0.883511 0.250000 0.393112 0.207 Uiso 1 2 calc R U P . .
C180 C 0.8596(4) 0.3167(3) 0.3805(4) 0.229(5) Uani 1 1 d D U . . .
H18P H 0.841747 0.332607 0.396893 0.343 Uiso 1 1 calc R U . . .
H18Q H 0.866747 0.328439 0.354800 0.343 Uiso 1 1 calc R U . . .
H18R H 0.886119 0.311118 0.395184 0.343 Uiso 1 1 calc R U . . .
C181 C 0.6699(4) 0.5344(4) 0.6856(6) 0.162(7) Uani 0.5 1 d D U P . .
H18G H 0.649753 0.518591 0.671563 0.242 Uiso 0.5 1 calc R U P . .
H18H H 0.684050 0.521244 0.707533 0.242 Uiso 0.5 1 calc R U P . .
H18I H 0.691497 0.543098 0.666454 0.242 Uiso 0.5 1 calc R U P . .
C182 C 0.6457(3) 0.5658(2) 0.7032(4) 0.129(4) Uani 0.5 1 d DG U P . .
C183 C 0.6370(3) 0.5968(3) 0.6814(3) 0.121(4) Uani 0.5 1 d G U P . .
H183 H 0.648358 0.599663 0.654895 0.146 Uiso 0.5 1 calc R U P . .
C184 C 0.6118(3) 0.6235(2) 0.6984(4) 0.149(5) Uani 0.5 1 d DG U P . .
C185 C 0.5953(3) 0.6192(3) 0.7373(4) 0.142(5) Uani 0.5 1 d G U P . .
H185 H 0.578008 0.637439 0.748888 0.170 Uiso 0.5 1 calc R U P . .
C186 C 0.6039(3) 0.5882(4) 0.7590(3) 0.148(5) Uani 0.5 1 d DG U P . .
C187 C 0.6292(3) 0.5615(2) 0.7420(4) 0.139(4) Uani 0.5 1 d G U P . .
H187 H 0.635081 0.540378 0.756892 0.167 Uiso 0.5 1 calc R U P . .
C188 C 0.5881(4) 0.5887(4) 0.8018(3) 0.144(5) Uani 0.5 1 d D U P . .
H18J H 0.610678 0.598073 0.819577 0.216 Uiso 0.5 1 calc R U P . .
H18K H 0.580648 0.564384 0.810186 0.216 Uiso 0.5 1 calc R U P . .
H18L H 0.562678 0.604030 0.803689 0.216 Uiso 0.5 1 calc R U P . .
C189 C 0.5992(6) 0.6539(4) 0.6725(4) 0.155(6) Uani 0.5 1 d D U P . .
H18M H 0.603102 0.676272 0.687448 0.232 Uiso 0.5 1 calc R U P . .
H18N H 0.568951 0.651386 0.664743 0.232 Uiso 0.5 1 calc R U P . .
H18O H 0.617072 0.654186 0.648079 0.232 Uiso 0.5 1 calc R U P . .
C190 C 0.7048(17) 0.5714(13) 0.487(2) 0.125(11) Uani 0.213(11) 1 d D U P A 2
H19A H 0.727559 0.569563 0.466765 0.187 Uiso 0.213(11) 1 calc R U P A 2
H19B H 0.710803 0.591493 0.505269 0.187 Uiso 0.213(11) 1 calc R U P A 2
H19C H 0.677159 0.575155 0.473658 0.187 Uiso 0.213(11) 1 calc R U P A 2
C1A C 0.7512(7) 0.5253(13) 0.5109(13) 0.132(8) Uani 0.213(11) 1 d D U P A 2
H1AA H 0.753508 0.500970 0.500240 0.198 Uiso 0.213(11) 1 calc R U P A 2
H1AB H 0.762981 0.526188 0.538363 0.198 Uiso 0.213(11) 1 calc R U P A 2
H1AC H 0.767255 0.541723 0.493369 0.198 Uiso 0.213(11) 1 calc R U P A 2
C1B C 0.7042(16) 0.5304(13) 0.5575(5) 0.132(9) Uani 0.213(11) 1 d D U P A 2
H1BA H 0.674792 0.530084 0.568082 0.198 Uiso 0.213(11) 1 calc R U P A 2
H1BB H 0.720410 0.549620 0.570562 0.198 Uiso 0.213(11) 1 calc R U P A 2
H1BC H 0.718026 0.507416 0.563091 0.198 Uiso 0.213(11) 1 calc R U P A 2
C191 C 0.5718(13) 0.3391(10) 0.3069(5) 0.131(8) Uani 0.296(12) 1 d D U P B 2
H19D H 0.560656 0.363294 0.302597 0.196 Uiso 0.296(12) 1 calc R U P B 2
H19E H 0.552732 0.321749 0.293893 0.196 Uiso 0.296(12) 1 calc R U P B 2
H19F H 0.600603 0.337211 0.295220 0.196 Uiso 0.296(12) 1 calc R U P B 2
C1C C 0.6030(11) 0.2993(7) 0.3586(12) 0.142(8) Uani 0.296(12) 1 d D U P B 2
H1CA H 0.627971 0.301437 0.340696 0.213 Uiso 0.296(12) 1 calc R U P B 2
H1CB H 0.587160 0.277453 0.351982 0.213 Uiso 0.296(12) 1 calc R U P B 2
H1CC H 0.612564 0.298366 0.386820 0.213 Uiso 0.296(12) 1 calc R U P B 2
C1D C 0.5272(6) 0.3263(9) 0.3654(10) 0.136(8) Uani 0.296(12) 1 d D U P B 2
H1DA H 0.524401 0.304200 0.381111 0.204 Uiso 0.296(12) 1 calc R U P B 2
H1DB H 0.508987 0.324903 0.341259 0.204 Uiso 0.296(12) 1 calc R U P B 2
H1DC H 0.518111 0.346630 0.382122 0.204 Uiso 0.296(12) 1 calc R U P B 2
C192 C 0.9473(15) 0.4003(10) 0.4863(10) 0.189(9) Uani 0.40(2) 1 d D U P C 2
H19G H 0.920519 0.387073 0.490395 0.284 Uiso 0.40(2) 1 calc R U P C 2
H19H H 0.940905 0.425562 0.481677 0.284 Uiso 0.40(2) 1 calc R U P C 2
H19I H 0.965441 0.397875 0.510469 0.284 Uiso 0.40(2) 1 calc R U P C 2
C1E C 1.0165(7) 0.4018(10) 0.4520(17) 0.204(9) Uani 0.40(2) 1 d D U P C 2
H1EA H 1.027389 0.399227 0.479757 0.306 Uiso 0.40(2) 1 calc R U P C 2
H1EB H 1.014844 0.427197 0.445044 0.306 Uiso 0.40(2) 1 calc R U P C 2
H1EC H 1.036005 0.389658 0.433204 0.306 Uiso 0.40(2) 1 calc R U P C 2
C1F C 0.9433(13) 0.3883(10) 0.4108(10) 0.197(10) Uani 0.40(2) 1 d D U P C 2
H1FA H 0.960560 0.382498 0.386800 0.295 Uiso 0.40(2) 1 calc R U P C 2
H1FB H 0.932623 0.412845 0.408514 0.295 Uiso 0.40(2) 1 calc R U P C 2
H1FC H 0.919048 0.371764 0.412634 0.295 Uiso 0.40(2) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 '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
C48 N1 C13 111.1(5) . . ?
C48 N1 C49 118.7(5) . . ?
C49 N1 C13 115.2(5) . . ?
C25 N2 C14 110.1(5) . . ?
C115 N2 C14 119.7(5) . . ?
C115 N2 C25 117.3(5) . . ?
C124 N3 C127 120.0(5) . . ?
C124 N3 C139 120.4(5) . . ?
C127 N3 C139 111.3(4) . . ?
C77 N4 C109 120.5(5) . . ?
C90 N4 C77 112.8(5) . . ?
C90 N4 C109 121.4(5) . . ?
C61 N5 C56 122.2(5) . . ?
C61 N5 C85 113.5(5) . . ?
C85 N5 C56 120.2(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C3 110.8(9) . . ?
C1 C2 C24 105.5(9) . . ?
C3 C2 C24 110.3(8) . . ?
C23 C2 C1 111.1(9) . . ?
C23 C2 C3 110.1(8) . . ?
C23 C2 C24 109.0(10) . . ?
C4 C3 C2 118.9(9) . . ?
C22 C3 C2 124.4(9) . . ?
C22 C3 C4 116.7(8) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.7(8) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 121.0(7) . . ?
C4 C5 C14 122.4(7) . . ?
C6 C5 C14 116.7(7) . . ?
C5 C6 C7 121.5(7) . . ?
C5 C6 C21 116.7(8) . . ?
C7 C6 C21 121.8(8) . . ?
C6 C7 C8 120.6(7) . . ?
C12 C7 C6 120.0(7) . . ?
C12 C7 C8 119.2(7) . . ?
C7 C8 C19 118.2(8) . . ?
C9 C8 C7 119.8(8) . . ?
C9 C8 C19 122.0(8) . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.5(8) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 116.8(8) . . ?
C9 C10 C15 121.0(8) . . ?
C9 C10 C15A 123.7(15) . . ?
C11 C10 C15 122.2(9) . . ?
C11 C10 C15A 119.4(14) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.8(7) . . ?
C12 C11 H11 118.6 . . ?
C7 C12 C13 116.9(7) . . ?
C11 C12 C7 118.8(7) . . ?
C11 C12 C13 124.2(7) . . ?
C12 C13 N1 119.2(6) . . ?
C14 C13 N1 117.4(6) . . ?
C14 C13 C12 123.3(7) . . ?
N2 C14 C5 119.4(7) . . ?
C13 C14 N2 119.4(6) . . ?
C13 C14 C5 121.0(7) . . ?
C8 C19 H19 119.6 . . ?
C20 C19 C8 120.7(9) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 118.4 . . ?
C19 C20 C21 123.2(9) . . ?
C21 C20 H20 118.4 . . ?
C6 C21 C20 115.1(8) . . ?
C22 C21 C6 120.2(9) . . ?
C22 C21 C20 124.6(9) . . ?
C3 C22 H22 118.3 . . ?
C21 C22 C3 123.5(9) . . ?
C21 C22 H22 118.3 . . ?
C2 C23 H23A 109.5 . . ?
C2 C23 H23B 109.5 . . ?
C2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C24 H24A 109.5 . . ?
C2 C24 H24B 109.5 . . ?
C2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 119.2(6) . . ?
C48 C25 N2 118.3(6) . . ?
C48 C25 C26 122.4(7) . . ?
C25 C26 C27 118.0(6) . . ?
C39 C26 C25 123.9(7) . . ?
C39 C26 C27 118.1(7) . . ?
C26 C27 C28 118.8(7) . . ?
C36 C27 C26 119.9(7) . . ?
C36 C27 C28 121.2(7) . . ?
C29 C28 C27 121.3(6) . . ?
C29 C28 C33 120.0(7) . . ?
C33 C28 C27 118.7(7) . . ?
C28 C29 C30 119.0(6) . . ?
C28 C29 C48 118.2(6) . . ?
C30 C29 C48 122.8(7) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(7) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C44 120.2(8) . . ?
C30 C31 C44A 117.0(16) . . ?
C32 C31 C30 119.7(7) . . ?
C32 C31 C44 120.0(8) . . ?
C32 C31 C44A 123.2(16) . . ?
C31 C32 H32 118.5 . . ?
C31 C32 C33 123.0(7) . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C28 117.8(7) . . ?
C32 C33 C34 125.6(7) . . ?
C34 C33 C28 116.6(7) . . ?
C33 C34 H34 118.1 . . ?
C35 C34 C33 123.9(8) . . ?
C35 C34 H34 118.1 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 121.9(8) . . ?
C36 C35 H35 119.0 . . ?
C27 C36 C35 117.6(7) . . ?
C27 C36 C37 118.5(7) . . ?
C37 C36 C35 123.9(8) . . ?
C36 C37 H37 118.4 . . ?
C38 C37 C36 123.3(8) . . ?
C38 C37 H37 118.4 . . ?
C37 C38 C39 117.6(7) . . ?
C37 C38 C40 123.1(8) . . ?
C39 C38 C40 119.3(7) . . ?
C26 C39 H39 118.7 . . ?
C38 C39 C26 122.6(7) . . ?
C38 C39 H39 118.7 . . ?
C38 C40 C43 108.1(7) . . ?
C41 C40 C38 112.8(7) . . ?
C41 C40 C42 110.1(8) . . ?
C41 C40 C43 108.1(7) . . ?
C42 C40 C38 107.6(6) . . ?
C42 C40 C43 110.1(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 C48 C29 120.3(6) . . ?
C25 C48 N1 118.4(6) . . ?
C25 C48 C29 121.0(7) . . ?
C50 C49 N1 120.1(6) . . ?
C60 C49 N1 122.0(6) . . ?
C60 C49 C50 117.9(6) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.3(6) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 118.6 . . ?
C50 C51 C52 122.8(6) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 C53 122.0(6) . . ?
C59 C52 C51 117.1(6) . . ?
C59 C52 C53 120.9(6) . . ?
C54 C53 C52 121.9(5) . . ?
C54 C53 C58 115.9(6) . . ?
C58 C53 C52 122.2(6) . . ?
C53 C54 H54 118.7 . . ?
C55 C54 C53 122.5(6) . . ?
C55 C54 H54 118.7 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(6) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 N5 121.4(5) . . ?
C55 C56 C57 117.9(5) . . ?
C57 C56 N5 120.6(5) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.2(6) . . ?
C58 C57 H57 119.4 . . ?
C53 C58 H58 119.2 . . ?
C57 C58 C53 121.6(6) . . ?
C57 C58 H58 119.2 . . ?
C52 C59 H59 119.4 . . ?
C52 C59 C60 121.1(6) . . ?
C60 C59 H59 119.4 . . ?
C49 C60 C59 121.8(6) . . ?
C49 C60 H60 119.1 . . ?
C59 C60 H60 119.1 . . ?
N5 C61 C62 122.8(6) . . ?
C77 C61 N5 116.1(5) . . ?
C77 C61 C62 120.6(6) . . ?
C63 C62 C61 118.0(6) . . ?
C63 C62 C67 120.0(6) . . ?
C67 C62 C61 122.0(6) . . ?
C62 C63 C64 118.7(6) . . ?
C75 C63 C62 120.8(6) . . ?
C75 C63 C64 120.5(6) . . ?
C63 C64 C72 117.2(7) . . ?
C65 C64 C63 119.0(7) . . ?
C65 C64 C72 123.7(7) . . ?
C64 C65 H65 118.8 . . ?
C66 C65 C64 122.3(7) . . ?
C66 C65 H65 118.8 . . ?
C65 C66 C67 120.4(7) . . ?
C65 C66 C68 121.4(8) . . ?
C65 C66 C68A 124.4(11) . . ?
C67 C66 C68 118.2(8) . . ?
C67 C66 C68A 115.1(11) . . ?
C62 C67 H67 120.4 . . ?
C66 C67 C62 119.3(6) . . ?
C66 C67 H67 120.4 . . ?
C64 C72 H72 118.9 . . ?
C73 C72 C64 122.3(7) . . ?
C73 C72 H72 118.9 . . ?
C72 C73 H73 119.2 . . ?
C72 C73 C74 121.6(7) . . ?
C74 C73 H73 119.2 . . ?
C75 C74 C73 116.5(7) . . ?
C80 C74 C73 122.5(7) . . ?
C80 C74 C75 121.0(7) . . ?
C63 C75 C76 120.8(6) . . ?
C74 C75 C63 121.7(6) . . ?
C74 C75 C76 117.5(6) . . ?
C75 C76 C77 117.6(6) . . ?
C78 C76 C75 119.4(6) . . ?
C78 C76 C77 123.0(6) . . ?
N4 C77 C76 122.0(6) . . ?
C61 C77 N4 116.4(5) . . ?
C61 C77 C76 121.2(6) . . ?
C76 C78 H78 119.2 . . ?
C79 C78 C76 121.7(7) . . ?
C79 C78 H78 119.2 . . ?
C78 C79 C80 119.5(7) . . ?
C78 C79 C81 122.0(8) . . ?
C78 C79 C81A 119.3(13) . . ?
C80 C79 C81 118.4(8) . . ?
C80 C79 C81A 121.0(13) . . ?
C74 C80 H80 119.7 . . ?
C79 C80 C74 120.6(7) . . ?
C79 C80 H80 119.7 . . ?
N5 C85 C86 121.3(5) . . ?
C90 C85 N5 116.3(5) . . ?
C90 C85 C86 122.0(5) . . ?
C87 C86 C85 117.6(6) . . ?
C87 C86 C100 119.9(6) . . ?
C100 C86 C85 122.4(5) . . ?
C86 C87 C88 121.2(6) . . ?
C86 C87 C97 117.9(6) . . ?
C97 C87 C88 120.9(6) . . ?
C89 C88 C87 119.7(5) . . ?
C89 C88 C94 120.2(6) . . ?
C94 C88 C87 120.1(6) . . ?
C88 C89 C90 119.4(6) . . ?
C88 C89 C91 118.6(5) . . ?
C91 C89 C90 122.0(6) . . ?
N4 C90 C89 122.5(5) . . ?
C85 C90 N4 117.0(5) . . ?
C85 C90 C89 120.0(6) . . ?
C89 C91 H91 119.2 . . ?
C92 C91 C89 121.5(6) . . ?
C92 C91 H91 119.2 . . ?
C91 C92 C93 119.0(6) . . ?
C91 C92 C105 120.7(6) . . ?
C93 C92 C105 120.3(6) . . ?
C92 C93 H93 119.6 . . ?
C92 C93 C94 120.9(6) . . ?
C94 C93 H93 119.6 . . ?
C88 C94 C95 119.2(6) . . ?
C93 C94 C88 119.7(6) . . ?
C93 C94 C95 121.1(6) . . ?
C94 C95 H95 119.0 . . ?
C96 C95 C94 122.0(6) . . ?
C96 C95 H95 119.0 . . ?
C95 C96 H96 119.5 . . ?
C95 C96 C97 121.1(6) . . ?
C97 C96 H96 119.5 . . ?
C87 C97 C96 116.7(6) . . ?
C98 C97 C87 120.3(6) . . ?
C98 C97 C96 123.0(6) . . ?
C97 C98 H98 118.7 . . ?
C99 C98 C97 122.5(6) . . ?
C99 C98 H98 118.7 . . ?
C98 C99 C100 117.6(6) . . ?
C98 C99 C101 124.0(6) . . ?
C100 C99 C101 118.3(6) . . ?
C86 C100 H100 119.2 . . ?
C99 C100 C86 121.6(6) . . ?
C99 C100 H100 119.2 . . ?
C99 C101 C104 109.0(6) . . ?
C99 C101 C1A 103.9(17) . . ?
C102 C101 C99 112.8(9) . . ?
C102 C101 C103 108.2(8) . . ?
C102 C101 C104 107.4(9) . . ?
C103 C101 C99 108.4(7) . . ?
C103 C101 C104 111.0(8) . . ?
C190 C101 C99 107(3) . . ?
C190 C101 C1A 101(3) . . ?
C1B C101 C99 118.0(15) . . ?
C1B C101 C190 131(4) . . ?
C1B C101 C1A 87(2) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C92 C105 C107 107.9(8) . . ?
C106 C105 C92 108.9(8) . . ?
C106 C105 C107 108.0(9) . . ?
C108 C105 C92 111.2(7) . . ?
C108 C105 C106 116.1(10) . . ?
C108 C105 C107 104.4(9) . . ?
C191 C105 C92 111.3(15) . . ?
C1C C105 C92 110.3(14) . . ?
C1C C105 C191 107.5(19) . . ?
C1C C105 C1D 115.8(19) . . ?
C1D C105 C92 107.2(11) . . ?
C1D C105 C191 104.5(18) . . ?
C105 C106 H10J 109.5 . . ?
C105 C106 H10K 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C105 C107 H10M 109.5 . . ?
C105 C107 H10N 109.5 . . ?
C105 C107 H10O 109.5 . . ?
H10M C107 H10N 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C105 C108 H10P 109.5 . . ?
C105 C108 H10Q 109.5 . . ?
C105 C108 H10R 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
C110 C109 N4 119.0(6) . . ?
C114 C109 N4 122.1(6) . . ?
C114 C109 C110 118.7(6) . . ?
C109 C110 H110 120.3 . . ?
C111 C110 C109 119.5(6) . . ?
C111 C110 H110 120.3 . . ?
C110 C111 H111 119.4 . . ?
C112 C111 C110 121.2(6) . . ?
C112 C111 H111 119.4 . . ?
C111 C112 C112 120.6(4) . 7_565 ?
C113 C112 C111 117.9(6) . . ?
C113 C112 C112 121.4(4) . 7_565 ?
C112 C113 H113 119.6 . . ?
C112 C113 C114 120.7(6) . . ?
C114 C113 H113 119.6 . . ?
C109 C114 C113 121.2(6) . . ?
C109 C114 H114 119.4 . . ?
C113 C114 H114 119.4 . . ?
C116 C115 N2 123.2(6) . . ?
C116 C115 C120 117.3(6) . . ?
C120 C115 N2 119.6(6) . . ?
C115 C116 H116 118.6 . . ?
C115 C116 C117 122.8(7) . . ?
C117 C116 H116 118.6 . . ?
C116 C117 H117 119.5 . . ?
C118 C117 C116 121.0(6) . . ?
C118 C117 H117 119.5 . . ?
C117 C118 C121 120.9(6) . . ?
C119 C118 C117 117.8(6) . . ?
C119 C118 C121 121.1(6) . . ?
C118 C119 H119 119.1 . . ?
C118 C119 C120 121.8(7) . . ?
C120 C119 H119 119.1 . . ?
C115 C120 H120 120.4 . . ?
C119 C120 C115 119.3(6) . . ?
C119 C120 H120 120.4 . . ?
C122 C121 C118 123.4(6) . . ?
C122 C121 C126 116.8(6) . . ?
C126 C121 C118 119.8(6) . . ?
C121 C122 H122 118.5 . . ?
C121 C122 C123 122.9(6) . . ?
C123 C122 H122 118.5 . . ?
C122 C123 H123 119.7 . . ?
C124 C123 C122 120.5(6) . . ?
C124 C123 H123 119.7 . . ?
C123 C124 N3 121.0(5) . . ?
C123 C124 C125 117.6(6) . . ?
C125 C124 N3 121.4(6) . . ?
C124 C125 H125 119.6 . . ?
C124 C125 C126 120.9(6) . . ?
C126 C125 H125 119.6 . . ?
C121 C126 C125 121.1(6) . . ?
C121 C126 H126 119.4 . . ?
C125 C126 H126 119.4 . . ?
N3 C127 C128 120.0(5) . . ?
C127 C127 N3 117.7(3) 7_565 . ?
C127 C127 C128 121.8(4) 7_565 . ?
C129 C128 C127 117.6(6) . . ?
C134 C128 C127 122.2(6) . . ?
C134 C128 C129 120.1(6) . . ?
C128 C129 C129 120.5(4) . 7_565 ?
C130 C129 C128 119.9(7) . . ?
C130 C129 C129 119.6(5) . 7_565 ?
C129 C130 C131 119.0(8) . . ?
C132 C130 C129 118.7(8) . . ?
C132 C130 C131 122.3(8) . . ?
C130 C131 H131 119.3 . . ?
C131 C131 C130 121.4(5) 7_565 . ?
C131 C131 H131 119.3 7_565 . ?
C130 C132 H132 118.5 . . ?
C133 C132 C130 123.0(8) . . ?
C133 C132 H132 118.5 . . ?
C132 C133 C134 118.1(8) . . ?
C132 C133 C135 122.9(8) . . ?
C134 C133 C135 118.9(8) . . ?
C128 C134 C133 120.2(7) . . ?
C128 C134 H134 119.9 . . ?
C133 C134 H134 119.9 . . ?
C133 C135 C138 108.1(8) . . ?
C136 C135 C133 113.1(8) . . ?
C136 C135 C137 113.1(9) . . ?
C136 C135 C138 107.9(9) . . ?
C137 C135 C133 108.1(8) . . ?
C137 C135 C138 106.1(8) . . ?
C135 C136 H13A 109.5 . . ?
C135 C136 H13B 109.5 . . ?
C135 C136 H13C 109.5 . . ?
H13A C136 H13B 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
C135 C137 H13D 109.5 . . ?
C135 C137 H13E 109.5 . . ?
C135 C137 H13F 109.5 . . ?
H13D C137 H13E 109.5 . . ?
H13D C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
C135 C138 H13G 109.5 . . ?
C135 C138 H13H 109.5 . . ?
C135 C138 H13I 109.5 . . ?
H13G C138 H13H 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C139 C139 N3 116.7(3) 7_565 . ?
C139 C139 C140 121.6(4) 7_565 . ?
C140 C139 N3 121.2(5) . . ?
C139 C140 C141 122.0(6) . . ?
C145 C140 C139 116.6(6) . . ?
C145 C140 C141 121.3(6) . . ?
C140 C141 H141 120.2 . . ?
C142 C141 C140 119.6(7) . . ?
C142 C141 H141 120.2 . . ?
C141 C142 C143 118.7(8) . . ?
C141 C142 C147 118.6(9) . . ?
C143 C142 C147 122.6(9) . . ?
C142 C143 H143 118.6 . . ?
C142 C143 C144 122.9(9) . . ?
C144 C143 H143 118.6 . . ?
C145 C144 C143 118.3(8) . . ?
C145 C144 C146 120.5(9) . . ?
C146 C144 C143 120.8(9) . . ?
C144 C145 C140 118.7(7) . . ?
C145 C145 C140 121.7(4) 7_565 . ?
C145 C145 C144 119.5(5) 7_565 . ?
C144 C146 H146 120.2 . . ?
C146 C146 C144 119.6(6) 7_565 . ?
C146 C146 H146 120.2 7_565 . ?
C142 C147 C148 104.7(14) . . ?
C142 C147 C149 107.9(12) . . ?
C142 C147 C150 112.8(13) . . ?
C142 C147 C192 111.0(16) . . ?
C142 C147 C1E 112.0(17) . . ?
C142 C147 C1F 97.7(17) . . ?
C148 C147 C149 115.2(15) . . ?
C150 C147 C148 107.9(14) . . ?
C150 C147 C149 108.4(15) . . ?
C1E C147 C192 104(2) . . ?
C1F C147 C192 110.2(19) . . ?
C1F C147 C1E 122(2) . . ?
C147 C148 H14A 109.5 . . ?
C147 C148 H14B 109.5 . . ?
C147 C148 H14C 109.5 . . ?
H14A C148 H14B 109.5 . . ?
H14A C148 H14C 109.5 . . ?
H14B C148 H14C 109.5 . . ?
C147 C149 H14D 109.5 . . ?
C147 C149 H14E 109.5 . . ?
C147 C149 H14F 109.5 . . ?
H14D C149 H14E 109.5 . . ?
H14D C149 H14F 109.5 . . ?
H14E C149 H14F 109.5 . . ?
C147 C150 H15A 109.5 . . ?
C147 C150 H15B 109.5 . . ?
C147 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C10 C15 C16 110.7(9) . . ?
C17 C15 C10 109.7(10) . . ?
C17 C15 C16 110.7(11) . . ?
C18 C15 C10 113.0(9) . . ?
C18 C15 C16 104.5(11) . . ?
C18 C15 C17 108.2(11) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C31 C44 C45 111.9(9) . . ?
C31 C44 C46 110.1(10) . . ?
C45 C44 C46 108.9(11) . . ?
C47 C44 C31 108.1(10) . . ?
C47 C44 C45 108.2(11) . . ?
C47 C44 C46 109.5(11) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C66 C68 C71 110.9(10) . . ?
C69 C68 C66 106.6(10) . . ?
C69 C68 C71 106.1(12) . . ?
C70 C68 C66 110.8(11) . . ?
C70 C68 C69 111.3(12) . . ?
C70 C68 C71 111.0(11) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C79 C81 C83 106.1(11) . . ?
C82 C81 C79 110.7(11) . . ?
C82 C81 C83 108.1(12) . . ?
C82 C81 C84 116.2(13) . . ?
C84 C81 C79 112.2(10) . . ?
C84 C81 C83 102.7(12) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C10 C15A C16A 113(3) . . ?
C17A C15A C10 104(2) . . ?
C17A C15A C16A 115(2) . . ?
C17A C15A C18A 112(2) . . ?
C18A C15A C10 107(3) . . ?
C18A C15A C16A 106(2) . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15A C18A H18D 109.5 . . ?
C15A C18A H18E 109.5 . . ?
C15A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C31 C44A C45A 106(3) . . ?
C31 C44A C46A 106(3) . . ?
C31 C44A C47A 114(3) . . ?
C45A C44A C46A 107(2) . . ?
C47A C44A C45A 113(3) . . ?
C47A C44A C46A 110(3) . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44A C46A H46D 109.5 . . ?
C44A C46A H46E 109.5 . . ?
C44A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C44A C47A H47D 109.5 . . ?
C44A C47A H47E 109.5 . . ?
C44A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C69A C68A C66 117(2) . . ?
C69A C68A C71A 103.3(19) . . ?
C70A C68A C66 107.5(19) . . ?
C70A C68A C69A 114(2) . . ?
C70A C68A C71A 109(2) . . ?
C71A C68A C66 105.6(19) . . ?
C68A C69A H69D 109.5 . . ?
C68A C69A H69E 109.5 . . ?
C68A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C68A C70A H70D 109.5 . . ?
C68A C70A H70E 109.5 . . ?
C68A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C68A C71A H71D 109.5 . . ?
C68A C71A H71E 109.5 . . ?
C68A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C79 C81A C83A 111(2) . . ?
C79 C81A C84A 110(2) . . ?
C82A C81A C79 104(2) . . ?
C82A C81A C83A 112(2) . . ?
C82A C81A C84A 115(2) . . ?
C84A C81A C83A 105(2) . . ?
C81A C82A H82D 109.5 . . ?
C81A C82A H82E 109.5 . . ?
C81A C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C81A C83A H83D 109.5 . . ?
C81A C83A H83E 109.5 . . ?
C81A C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C81A C84A H84D 109.5 . . ?
C81A C84A H84E 109.5 . . ?
C81A C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C152 C151 H15D 109.5 . . ?
C152 C151 H15E 109.5 . . ?
C152 C151 H15F 109.5 . . ?
C152 C153 H153 120.0 . . ?
C152 C153 C154 120.0 . . ?
C154 C153 H153 120.0 . . ?
C153 C152 C151 117.4(7) . . ?
C153 C152 C157 120.0 . . ?
C157 C152 C151 122.6(7) . . ?
C152 C157 H157 120.0 . . ?
C152 C157 C156 120.0 . . ?
C156 C157 H157 120.0 . . ?
C157 C156 C158 116.9(10) . . ?
C155 C156 C157 120.0 . . ?
C155 C156 C158 122.9(10) . . ?
C156 C155 H155 120.0 . . ?
C156 C155 C154 120.0 . . ?
C154 C155 H155 120.0 . . ?
C153 C154 C159 109.4(10) . . ?
C155 C154 C153 120.0 . . ?
C155 C154 C159 130.5(10) . . ?
C156 C158 H15G 109.5 . . ?
C156 C158 H15H 109.5 . . ?
C156 C158 H15I 109.5 . . ?
H15G C158 H15H 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
C154 C159 H15J 109.5 . . ?
C154 C159 H15K 109.5 . . ?
C154 C159 H15L 109.5 . . ?
H15J C159 H15K 109.5 . . ?
H15J C159 H15L 109.5 . . ?
H15K C159 H15L 109.5 . . ?
H16G C160 H16H 109.5 . . ?
H16G C160 H16I 109.5 . . ?
H16H C160 H16I 109.5 . . ?
C161 C160 H16G 109.5 . . ?
C161 C160 H16H 109.5 . . ?
C161 C160 H16I 109.5 . . ?
C161 C162 H162 120.0 . . ?
C161 C162 C163 120.0 . . ?
C163 C162 H162 120.0 . . ?
C162 C161 C160 119.7(12) . . ?
C162 C161 C166 120.0 . . ?
C166 C161 C160 120.1(12) . . ?
C161 C166 H166 120.0 . . ?
C165 C166 C161 120.0 . . ?
C165 C166 H166 120.0 . . ?
C166 C165 C164 120.0 . . ?
C166 C165 C167 129.7(15) . . ?
C164 C165 C167 110.3(15) . . ?
C165 C164 H164 120.0 . . ?
C163 C164 C165 120.0 . . ?
C163 C164 H164 120.0 . . ?
C162 C163 C168 115.2(13) . . ?
C164 C163 C162 120.0 . . ?
C164 C163 C168 124.2(13) . . ?
C165 C167 H16J 109.5 . . ?
C165 C167 H16K 109.5 . . ?
C165 C167 H16L 109.5 . . ?
H16J C167 H16K 109.5 . . ?
H16J C167 H16L 109.5 . . ?
H16K C167 H16L 109.5 . . ?
C163 C168 H16M 109.5 . . ?
C163 C168 H16N 109.5 . . ?
C163 C168 H16O 109.5 . . ?
H16M C168 H16N 109.5 . . ?
H16M C168 H16O 109.5 . . ?
H16N C168 H16O 109.5 . . ?
H16P C169 H16Q 109.5 . . ?
H16P C169 H16R 109.5 . . ?
H16Q C169 H16R 109.5 . . ?
C170 C169 H16P 109.5 . . ?
C170 C169 H16Q 109.5 . . ?
C170 C169 H16R 109.5 . . ?
C171 C170 C169 118.9(7) . . ?
C172 C170 C169 123.7(8) . . ?
C172 C170 C171 117.4(8) . . ?
C170 C171 C170 122.0(10) 7_565 . ?
C170 C171 H171 119.0 . . ?
C170 C171 H171 119.0 7_565 . ?
C170 C172 H172 119.6 . . ?
C173 C172 C170 120.9(6) . . ?
C173 C172 H172 119.6 . . ?
C172 C173 C172 120.8(8) . 7_565 ?
C172 C173 C174 119.4(4) . . ?
C172 C173 C174 119.4(4) 7_565 . ?
C173 C174 H17G 109.3 . . ?
C173 C174 H17H 109.2 . . ?
C173 C174 H17I 109.9 . . ?
H17G C174 H17H 109.5 . . ?
H17G C174 H17I 109.5 . . ?
H17H C174 H17I 109.5 . . ?
H17J C175 H17K 109.5 . . ?
H17J C175 H17L 109.5 . . ?
H17K C175 H17L 109.5 . . ?
C176 C175 H17J 109.5 . . ?
C176 C175 H17K 109.5 . . ?
C176 C175 H17L 109.5 . . ?
C177 C176 C175 120.1(6) . . ?
C177 C176 C175 120.1(6) 7_565 . ?
C177 C176 C177 119.7(11) 7_565 . ?
C176 C177 H177 119.5 . . ?
C176 C177 C178 121.1(8) . . ?
C178 C177 H177 119.5 . . ?
C177 C178 C179 119.1(8) . . ?
C177 C178 C180 123.0(9) . . ?
C179 C178 C180 117.8(9) . . ?
C178 C179 C178 119.9(11) 7_565 . ?
C178 C179 H179 120.1 . . ?
C178 C179 H179 120.1 7_565 . ?
C178 C180 H18P 109.5 . . ?
C178 C180 H18Q 109.5 . . ?
C178 C180 H18R 109.5 . . ?
H18P C180 H18Q 109.5 . . ?
H18P C180 H18R 109.5 . . ?
H18Q C180 H18R 109.5 . . ?
H18G C181 H18H 109.5 . . ?
H18G C181 H18I 109.5 . . ?
H18H C181 H18I 109.5 . . ?
C182 C181 H18G 109.5 . . ?
C182 C181 H18H 109.5 . . ?
C182 C181 H18I 109.5 . . ?
C183 C182 C181 123.1(12) . . ?
C183 C182 C187 120.0 . . ?
C187 C182 C181 116.7(12) . . ?
C182 C183 H183 120.0 . . ?
C184 C183 C182 120.0 . . ?
C184 C183 H183 120.0 . . ?
C183 C184 C185 120.0 . . ?
C183 C184 C189 118.0(11) . . ?
C185 C184 C189 121.6(11) . . ?
C184 C185 H185 120.0 . . ?
C186 C185 C184 120.0 . . ?
C186 C185 H185 120.0 . . ?
C185 C186 C187 120.0 . . ?
C185 C186 C188 114.5(12) . . ?
C187 C186 C188 125.2(12) . . ?
C182 C187 H187 120.0 . . ?
C186 C187 C182 120.0 . . ?
C186 C187 H187 120.0 . . ?
C186 C188 H18J 109.5 . . ?
C186 C188 H18K 109.5 . . ?
C186 C188 H18L 109.5 . . ?
H18J C188 H18K 109.5 . . ?
H18J C188 H18L 109.5 . . ?
H18K C188 H18L 109.5 . . ?
C184 C189 H18M 109.5 . . ?
C184 C189 H18N 109.5 . . ?
C184 C189 H18O 109.5 . . ?
H18M C189 H18N 109.5 . . ?
H18M C189 H18O 109.5 . . ?
H18N C189 H18O 109.5 . . ?
C101 C190 H19A 109.5 . . ?
C101 C190 H19B 109.5 . . ?
C101 C190 H19C 109.5 . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C101 C1A H1AA 109.5 . . ?
C101 C1A H1AB 109.5 . . ?
C101 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C101 C1B H1BA 109.5 . . ?
C101 C1B H1BB 109.5 . . ?
C101 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C105 C191 H19D 109.5 . . ?
C105 C191 H19E 109.5 . . ?
C105 C191 H19F 109.5 . . ?
H19D C191 H19E 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
C105 C1C H1CA 109.5 . . ?
C105 C1C H1CB 109.5 . . ?
C105 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C105 C1D H1DA 109.5 . . ?
C105 C1D H1DB 109.5 . . ?
C105 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C147 C192 H19G 109.5 . . ?
C147 C192 H19H 109.5 . . ?
C147 C192 H19I 109.5 . . ?
H19G C192 H19H 109.5 . . ?
H19G C192 H19I 109.5 . . ?
H19H C192 H19I 109.5 . . ?
C147 C1E H1EA 109.5 . . ?
C147 C1E H1EB 109.5 . . ?
C147 C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C147 C1F H1FA 109.5 . . ?
C147 C1F H1FB 109.5 . . ?
C147 C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 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
N1 C13 1.471(8) . ?
N1 C48 1.418(7) . ?
N1 C49 1.422(7) . ?
N2 C14 1.443(8) . ?
N2 C25 1.439(8) . ?
N2 C115 1.422(7) . ?
N3 C124 1.422(7) . ?
N3 C127 1.432(6) . ?
N3 C139 1.448(6) . ?
N4 C77 1.419(7) . ?
N4 C90 1.412(7) . ?
N4 C109 1.422(7) . ?
N5 C56 1.420(6) . ?
N5 C61 1.403(7) . ?
N5 C85 1.416(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.526(11) . ?
C2 C3 1.547(12) . ?
C2 C23 1.488(11) . ?
C2 C24 1.572(13) . ?
C3 C4 1.415(10) . ?
C3 C22 1.375(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(9) . ?
C5 C6 1.410(9) . ?
C5 C14 1.446(9) . ?
C6 C7 1.413(9) . ?
C6 C21 1.434(10) . ?
C7 C8 1.429(9) . ?
C7 C12 1.410(9) . ?
C8 C9 1.366(10) . ?
C8 C19 1.446(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.406(10) . ?
C10 C11 1.409(9) . ?
C10 C15 1.533(12) . ?
C10 C15A 1.520(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(9) . ?
C12 C13 1.426(8) . ?
C13 C14 1.327(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.345(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.483(11) . ?
C21 C22 1.361(10) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.426(8) . ?
C25 C48 1.354(8) . ?
C26 C27 1.434(8) . ?
C26 C39 1.397(8) . ?
C27 C28 1.445(8) . ?
C27 C36 1.384(9) . ?
C28 C29 1.395(8) . ?
C28 C33 1.436(9) . ?
C29 C30 1.413(8) . ?
C29 C48 1.444(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(9) . ?
C31 C32 1.361(9) . ?
C31 C44 1.551(16) . ?
C31 C44A 1.48(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(9) . ?
C33 C34 1.419(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.304(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.433(9) . ?
C36 C37 1.409(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.367(9) . ?
C38 C39 1.388(9) . ?
C38 C40 1.528(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.517(10) . ?
C40 C42 1.525(10) . ?
C40 C43 1.555(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C49 C50 1.416(8) . ?
C49 C60 1.360(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(8) . ?
C52 C53 1.473(8) . ?
C52 C59 1.373(8) . ?
C53 C54 1.391(8) . ?
C53 C58 1.416(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.389(7) . ?
C56 C57 1.396(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.367(7) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.393(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.437(8) . ?
C61 C77 1.384(8) . ?
C62 C63 1.411(8) . ?
C62 C67 1.416(8) . ?
C63 C64 1.429(8) . ?
C63 C75 1.410(8) . ?
C64 C65 1.395(8) . ?
C64 C72 1.435(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.349(8) . ?
C66 C67 1.409(8) . ?
C66 C68 1.515(17) . ?
C66 C68A 1.62(3) . ?
C67 H67 0.9500 . ?
C72 H72 0.9500 . ?
C72 C73 1.340(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.468(9) . ?
C74 C75 1.410(8) . ?
C74 C80 1.383(9) . ?
C75 C76 1.422(8) . ?
C76 C77 1.432(8) . ?
C76 C78 1.389(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.371(8) . ?
C79 C80 1.379(9) . ?
C79 C81 1.569(18) . ?
C79 C81A 1.50(4) . ?
C80 H80 0.9500 . ?
C85 C86 1.441(8) . ?
C85 C90 1.365(7) . ?
C86 C87 1.397(7) . ?
C86 C100 1.398(7) . ?
C87 C88 1.424(8) . ?
C87 C97 1.415(8) . ?
C88 C89 1.406(7) . ?
C88 C94 1.410(7) . ?
C89 C90 1.428(7) . ?
C89 C91 1.428(8) . ?
C91 H91 0.9500 . ?
C91 C92 1.386(8) . ?
C92 C93 1.405(8) . ?
C92 C105 1.541(9) . ?
C93 H93 0.9500 . ?
C93 C94 1.407(8) . ?
C94 C95 1.411(8) . ?
C95 H95 0.9500 . ?
C95 C96 1.347(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.479(8) . ?
C97 C98 1.374(8) . ?
C98 H98 0.9500 . ?
C98 C99 1.371(8) . ?
C99 C100 1.396(8) . ?
C99 C101 1.536(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.516(10) . ?
C101 C103 1.528(10) . ?
C101 C104 1.552(9) . ?
C101 C190 1.532(16) . ?
C101 C1A 1.559(16) . ?
C101 C1B 1.525(15) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C106 1.515(10) . ?
C105 C107 1.557(10) . ?
C105 C108 1.508(10) . ?
C105 C191 1.538(14) . ?
C105 C1C 1.514(15) . ?
C105 C1D 1.530(14) . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 C110 1.401(8) . ?
C109 C114 1.349(8) . ?
C110 H110 0.9500 . ?
C110 C111 1.390(8) . ?
C111 H111 0.9500 . ?
C111 C112 1.384(8) . ?
C112 C112 1.526(12) 7_565 ?
C112 C113 1.373(7) . ?
C113 H113 0.9500 . ?
C113 C114 1.398(8) . ?
C114 H114 0.9500 . ?
C115 C116 1.347(8) . ?
C115 C120 1.414(8) . ?
C116 H116 0.9500 . ?
C116 C117 1.385(8) . ?
C117 H117 0.9500 . ?
C117 C118 1.372(8) . ?
C118 C119 1.363(8) . ?
C118 C121 1.486(8) . ?
C119 H119 0.9500 . ?
C119 C120 1.409(8) . ?
C120 H120 0.9500 . ?
C121 C122 1.359(8) . ?
C121 C126 1.384(8) . ?
C122 H122 0.9500 . ?
C122 C123 1.393(7) . ?
C123 H123 0.9500 . ?
C123 C124 1.374(7) . ?
C124 C125 1.382(8) . ?
C125 H125 0.9500 . ?
C125 C126 1.404(8) . ?
C126 H126 0.9500 . ?
C127 C127 1.345(11) 7_565 ?
C127 C128 1.435(7) . ?
C128 C129 1.404(8) . ?
C128 C134 1.389(8) . ?
C129 C129 1.431(13) 7_565 ?
C129 C130 1.402(9) . ?
C130 C131 1.415(9) . ?
C130 C132 1.395(10) . ?
C131 C131 1.339(15) 7_565 ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
C132 C133 1.367(10) . ?
C133 C134 1.429(9) . ?
C133 C135 1.556(11) . ?
C134 H134 0.9500 . ?
C135 C136 1.477(11) . ?
C135 C137 1.503(10) . ?
C135 C138 1.558(10) . ?
C136 H13A 0.9800 . ?
C136 H13B 0.9800 . ?
C136 H13C 0.9800 . ?
C137 H13D 0.9800 . ?
C137 H13E 0.9800 . ?
C137 H13F 0.9800 . ?
C138 H13G 0.9800 . ?
C138 H13H 0.9800 . ?
C138 H13I 0.9800 . ?
C139 C139 1.376(11) 7_565 ?
C139 C140 1.426(8) . ?
C140 C141 1.433(9) . ?
C140 C145 1.409(8) . ?
C141 H141 0.9500 . ?
C141 C142 1.381(9) . ?
C142 C143 1.382(11) . ?
C142 C147 1.512(12) . ?
C143 H143 0.9500 . ?
C143 C144 1.429(12) . ?
C144 C145 1.399(10) . ?
C144 C146 1.424(11) . ?
C145 C145 1.389(13) 7_565 ?
C146 C146 1.362(18) 7_565 ?
C146 H146 0.9500 . ?
C147 C148 1.539(13) . ?
C147 C149 1.559(12) . ?
C147 C150 1.537(13) . ?
C147 C192 1.551(15) . ?
C147 C1E 1.546(15) . ?
C147 C1F 1.542(15) . ?
C148 H14A 0.9800 . ?
C148 H14B 0.9800 . ?
C148 H14C 0.9800 . ?
C149 H14D 0.9800 . ?
C149 H14E 0.9800 . ?
C149 H14F 0.9800 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C15 C16 1.544(13) . ?
C15 C17 1.531(14) . ?
C15 C18 1.526(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C44 C45 1.555(14) . ?
C44 C46 1.584(14) . ?
C44 C47 1.522(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C68 C69 1.495(14) . ?
C68 C70 1.473(14) . ?
C68 C71 1.601(15) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C81 C82 1.505(15) . ?
C81 C83 1.579(15) . ?
C81 C84 1.531(15) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C15A C16A 1.53(2) . ?
C15A C17A 1.52(2) . ?
C15A C18A 1.52(2) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C44A C45A 1.56(2) . ?
C44A C46A 1.58(2) . ?
C44A C47A 1.52(2) . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C68A C69A 1.51(2) . ?
C68A C70A 1.47(2) . ?
C68A C71A 1.60(2) . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C81A C82A 1.50(2) . ?
C81A C83A 1.57(2) . ?
C81A C84A 1.53(2) . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C151 C152 1.463(9) . ?
C153 H153 0.9500 . ?
C153 C152 1.3900 . ?
C153 C154 1.3900 . ?
C152 C157 1.3900 . ?
C157 H157 0.9500 . ?
C157 C156 1.3900 . ?
C156 C155 1.3900 . ?
C156 C158 1.483(9) . ?
C155 H155 0.9500 . ?
C155 C154 1.3900 . ?
C154 C159 1.517(9) . ?
C158 H15G 0.9800 . ?
C158 H15H 0.9800 . ?
C158 H15I 0.9800 . ?
C159 H15J 0.9800 . ?
C159 H15K 0.9800 . ?
C159 H15L 0.9800 . ?
C160 H16G 0.9800 . ?
C160 H16H 0.9800 . ?
C160 H16I 0.9800 . ?
C160 C161 1.494(9) . ?
C162 H162 0.9500 . ?
C162 C161 1.3900 . ?
C162 C163 1.3900 . ?
C161 C166 1.3900 . ?
C166 H166 0.9500 . ?
C166 C165 1.3900 . ?
C165 C164 1.3900 . ?
C165 C167 1.480(9) . ?
C164 H164 0.9500 . ?
C164 C163 1.3900 . ?
C163 C168 1.479(9) . ?
C167 H16J 0.9800 . ?
C167 H16K 0.9800 . ?
C167 H16L 0.9800 . ?
C168 H16M 0.9800 . ?
C168 H16N 0.9800 . ?
C168 H16O 0.9800 . ?
C169 H16P 0.9800 . ?
C169 H16Q 0.9800 . ?
C169 H16R 0.9800 . ?
C169 C170 1.525(8) . ?
C170 C171 1.413(8) . ?
C170 C172 1.406(7) . ?
C171 H171 0.9500 . ?
C172 H172 0.9500 . ?
C172 C173 1.380(6) . ?
C173 C174 1.514(9) . ?
C174 H17G 0.9800 . ?
C174 H17H 0.9800 . ?
C174 H17I 0.9800 . ?
C175 H17J 0.9800 . ?
C175 H17K 0.9800 . ?
C175 H17L 0.9800 . ?
C175 C176 1.518(9) . ?
C176 C177 1.380(8) . ?
C176 C177 1.380(8) 7_565 ?
C177 H177 0.9500 . ?
C177 C178 1.397(8) . ?
C178 C179 1.405(8) . ?
C178 C180 1.512(8) . ?
C179 H179 0.9500 . ?
C180 H18P 0.9800 . ?
C180 H18Q 0.9800 . ?
C180 H18R 0.9800 . ?
C181 H18G 0.9800 . ?
C181 H18H 0.9800 . ?
C181 H18I 0.9800 . ?
C181 C182 1.510(9) . ?
C182 C183 1.3900 . ?
C182 C187 1.3900 . ?
C183 H183 0.9500 . ?
C183 C184 1.3900 . ?
C184 C185 1.3900 . ?
C184 C189 1.479(9) . ?
C185 H185 0.9500 . ?
C185 C186 1.3900 . ?
C186 C187 1.3900 . ?
C186 C188 1.495(9) . ?
C187 H187 0.9500 . ?
C188 H18J 0.9800 . ?
C188 H18K 0.9800 . ?
C188 H18L 0.9800 . ?
C189 H18M 0.9800 . ?
C189 H18N 0.9800 . ?
C189 H18O 0.9800 . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C191 H19D 0.9800 . ?
C191 H19E 0.9800 . ?
C191 H19F 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C192 H19G 0.9800 . ?
C192 H19H 0.9800 . ?
C192 H19I 0.9800 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 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
N1 C13 C14 N2 3.4(9) . . . . ?
N1 C13 C14 C5 177.9(5) . . . . ?
N1 C49 C50 C51 -179.3(6) . . . . ?
N1 C49 C60 C59 178.6(6) . . . . ?
N2 C25 C26 C27 178.0(5) . . . . ?
N2 C25 C26 C39 -1.3(9) . . . . ?
N2 C25 C48 N1 5.1(8) . . . . ?
N2 C25 C48 C29 179.3(5) . . . . ?
N2 C115 C116 C117 179.5(6) . . . . ?
N2 C115 C120 C119 178.1(6) . . . . ?
N3 C124 C125 C126 174.9(6) . . . . ?
N3 C127 C128 C129 175.1(5) . . . . ?
N3 C127 C128 C134 -4.3(8) . . . . ?
N3 C139 C140 C141 2.3(10) . . . . ?
N3 C139 C140 C145 -173.7(6) . . . . ?
N4 C109 C110 C111 166.3(6) . . . . ?
N4 C109 C114 C113 -166.8(6) . . . . ?
N5 C56 C57 C58 169.8(5) . . . . ?
N5 C61 C62 C63 -178.8(5) . . . . ?
N5 C61 C62 C67 2.5(9) . . . . ?
N5 C61 C77 N4 -0.7(8) . . . . ?
N5 C61 C77 C76 -174.5(5) . . . . ?
N5 C85 C86 C87 -174.5(5) . . . . ?
N5 C85 C86 C100 9.4(9) . . . . ?
N5 C85 C90 N4 -0.5(8) . . . . ?
N5 C85 C90 C89 172.0(5) . . . . ?
C1 C2 C3 C4 175.5(8) . . . . ?
C1 C2 C3 C22 -2.8(13) . . . . ?
C2 C3 C4 C5 -175.3(7) . . . . ?
C2 C3 C22 C21 175.2(8) . . . . ?
C3 C4 C5 C6 0.8(11) . . . . ?
C3 C4 C5 C14 -179.9(7) . . . . ?
C4 C3 C22 C21 -3.0(13) . . . . ?
C4 C5 C6 C7 173.9(7) . . . . ?
C4 C5 C6 C21 -4.6(10) . . . . ?
C4 C5 C14 N2 0.8(10) . . . . ?
C4 C5 C14 C13 -173.7(7) . . . . ?
C5 C6 C7 C8 -177.5(6) . . . . ?
C5 C6 C7 C12 -1.0(10) . . . . ?
C5 C6 C21 C20 -178.4(6) . . . . ?
C5 C6 C21 C22 4.6(11) . . . . ?
C6 C5 C14 N2 -179.9(6) . . . . ?
C6 C5 C14 C13 5.6(10) . . . . ?
C6 C7 C8 C9 175.5(7) . . . . ?
C6 C7 C8 C19 -4.8(10) . . . . ?
C6 C7 C12 C11 -173.8(6) . . . . ?
C6 C7 C12 C13 7.0(9) . . . . ?
C6 C21 C22 C3 -0.8(13) . . . . ?
C7 C6 C21 C20 3.0(10) . . . . ?
C7 C6 C21 C22 -173.9(7) . . . . ?
C7 C8 C9 C10 -1.9(11) . . . . ?
C7 C8 C19 C20 4.5(12) . . . . ?
C7 C12 C13 N1 175.8(5) . . . . ?
C7 C12 C13 C14 -6.9(10) . . . . ?
C8 C7 C12 C11 2.9(10) . . . . ?
C8 C7 C12 C13 -176.4(6) . . . . ?
C8 C9 C10 C11 3.1(11) . . . . ?
C8 C9 C10 C15 -176.3(8) . . . . ?
C8 C9 C10 C15A -178.2(16) . . . . ?
C8 C19 C20 C21 -0.4(13) . . . . ?
C9 C8 C19 C20 -175.7(8) . . . . ?
C9 C10 C11 C12 -1.3(10) . . . . ?
C9 C10 C15 C16 57.3(14) . . . . ?
C9 C10 C15 C17 -65.1(13) . . . . ?
C9 C10 C15 C18 174.1(10) . . . . ?
C9 C10 C15A C16A 8(3) . . . . ?
C9 C10 C15A C17A -118(2) . . . . ?
C9 C10 C15A C18A 124(2) . . . . ?
C10 C11 C12 C7 -1.6(10) . . . . ?
C10 C11 C12 C13 177.6(6) . . . . ?
C11 C10 C15 C16 -122.1(11) . . . . ?
C11 C10 C15 C17 115.5(11) . . . . ?
C11 C10 C15 C18 -5.3(15) . . . . ?
C11 C10 C15A C16A -174(2) . . . . ?
C11 C10 C15A C17A 61(3) . . . . ?
C11 C10 C15A C18A -57(3) . . . . ?
C11 C12 C13 N1 -3.5(10) . . . . ?
C11 C12 C13 C14 173.9(6) . . . . ?
C12 C7 C8 C9 -1.1(10) . . . . ?
C12 C7 C8 C19 178.6(6) . . . . ?
C12 C13 C14 N2 -173.9(6) . . . . ?
C12 C13 C14 C5 0.5(10) . . . . ?
C13 N1 C48 C25 35.6(7) . . . . ?
C13 N1 C48 C29 -138.7(6) . . . . ?
C13 N1 C49 C50 -141.4(6) . . . . ?
C13 N1 C49 C60 40.4(9) . . . . ?
C14 N2 C25 C26 134.8(6) . . . . ?
C14 N2 C25 C48 -41.4(7) . . . . ?
C14 N2 C115 C116 166.9(6) . . . . ?
C14 N2 C115 C120 -13.5(9) . . . . ?
C14 C5 C6 C7 -5.4(10) . . . . ?
C14 C5 C6 C21 176.1(6) . . . . ?
C19 C8 C9 C10 178.3(7) . . . . ?
C19 C20 C21 C6 -3.4(12) . . . . ?
C19 C20 C21 C22 173.4(9) . . . . ?
C20 C21 C22 C3 -177.5(8) . . . . ?
C21 C6 C7 C8 0.9(10) . . . . ?
C21 C6 C7 C12 177.5(6) . . . . ?
C22 C3 C4 C5 3.0(12) . . . . ?
C23 C2 C3 C4 -61.2(12) . . . . ?
C23 C2 C3 C22 120.6(11) . . . . ?
C24 C2 C3 C4 59.1(10) . . . . ?
C24 C2 C3 C22 -119.2(10) . . . . ?
C25 N2 C14 C5 -137.8(6) . . . . ?
C25 N2 C14 C13 36.7(8) . . . . ?
C25 N2 C115 C116 29.1(9) . . . . ?
C25 N2 C115 C120 -151.2(6) . . . . ?
C25 C26 C27 C28 4.9(9) . . . . ?
C25 C26 C27 C36 -177.6(6) . . . . ?
C25 C26 C39 C38 178.4(6) . . . . ?
C26 C25 C48 N1 -171.0(5) . . . . ?
C26 C25 C48 C29 3.2(9) . . . . ?
C26 C27 C28 C29 -1.3(9) . . . . ?
C26 C27 C28 C33 179.1(6) . . . . ?
C26 C27 C36 C35 -179.7(6) . . . . ?
C26 C27 C36 C37 -1.4(9) . . . . ?
C27 C26 C39 C38 -0.9(9) . . . . ?
C27 C28 C29 C30 176.0(5) . . . . ?
C27 C28 C29 C48 -1.6(9) . . . . ?
C27 C28 C33 C32 -176.5(6) . . . . ?
C27 C28 C33 C34 1.1(9) . . . . ?
C27 C36 C37 C38 0.1(11) . . . . ?
C28 C27 C36 C35 -2.2(10) . . . . ?
C28 C27 C36 C37 176.1(6) . . . . ?
C28 C29 C30 C31 2.4(9) . . . . ?
C28 C29 C48 N1 174.8(5) . . . . ?
C28 C29 C48 C25 0.7(9) . . . . ?
C28 C33 C34 C35 -3.3(11) . . . . ?
C29 C28 C33 C32 3.8(10) . . . . ?
C29 C28 C33 C34 -178.6(6) . . . . ?
C29 C30 C31 C32 0.2(10) . . . . ?
C29 C30 C31 C44 -175.5(7) . . . . ?
C29 C30 C31 C44A 179.1(16) . . . . ?
C30 C29 C48 N1 -2.7(9) . . . . ?
C30 C29 C48 C25 -176.8(6) . . . . ?
C30 C31 C32 C33 -0.7(11) . . . . ?
C30 C31 C44 C45 16.1(13) . . . . ?
C30 C31 C44 C46 137.3(10) . . . . ?
C30 C31 C44 C47 -103.0(12) . . . . ?
C30 C31 C44A C45A -50(3) . . . . ?
C30 C31 C44A C46A 64(3) . . . . ?
C30 C31 C44A C47A -174(2) . . . . ?
C31 C32 C33 C28 -1.3(11) . . . . ?
C31 C32 C33 C34 -178.6(7) . . . . ?
C32 C31 C44 C45 -159.6(9) . . . . ?
C32 C31 C44 C46 -38.3(13) . . . . ?
C32 C31 C44 C47 81.3(12) . . . . ?
C32 C31 C44A C45A 129(2) . . . . ?
C32 C31 C44A C46A -117(2) . . . . ?
C32 C31 C44A C47A 5(3) . . . . ?
C32 C33 C34 C35 174.1(8) . . . . ?
C33 C28 C29 C30 -4.3(9) . . . . ?
C33 C28 C29 C48 178.1(6) . . . . ?
C33 C34 C35 C36 2.8(13) . . . . ?
C34 C35 C36 C27 0.1(11) . . . . ?
C34 C35 C36 C37 -178.1(7) . . . . ?
C35 C36 C37 C38 178.3(7) . . . . ?
C36 C27 C28 C29 -178.8(6) . . . . ?
C36 C27 C28 C33 1.6(9) . . . . ?
C36 C37 C38 C39 0.8(11) . . . . ?
C36 C37 C38 C40 -179.2(6) . . . . ?
C37 C38 C39 C26 -0.4(10) . . . . ?
C37 C38 C40 C41 1.6(11) . . . . ?
C37 C38 C40 C42 -120.1(8) . . . . ?
C37 C38 C40 C43 121.1(8) . . . . ?
C39 C26 C27 C28 -175.8(5) . . . . ?
C39 C26 C27 C36 1.7(9) . . . . ?
C39 C38 C40 C41 -178.4(6) . . . . ?
C39 C38 C40 C42 60.0(10) . . . . ?
C39 C38 C40 C43 -58.9(9) . . . . ?
C40 C38 C39 C26 179.6(6) . . . . ?
C48 N1 C13 C12 137.2(6) . . . . ?
C48 N1 C13 C14 -40.2(8) . . . . ?
C48 N1 C49 C50 -6.2(9) . . . . ?
C48 N1 C49 C60 175.7(6) . . . . ?
C48 C25 C26 C27 -6.0(9) . . . . ?
C48 C25 C26 C39 174.7(6) . . . . ?
C48 C29 C30 C31 179.8(6) . . . . ?
C49 N1 C13 C12 -84.2(7) . . . . ?
C49 N1 C13 C14 98.4(7) . . . . ?
C49 N1 C48 C25 -101.4(7) . . . . ?
C49 N1 C48 C29 84.4(7) . . . . ?
C49 C50 C51 C52 1.3(10) . . . . ?
C50 C49 C60 C59 0.5(10) . . . . ?
C50 C51 C52 C53 177.1(6) . . . . ?
C50 C51 C52 C59 -0.6(10) . . . . ?
C51 C52 C53 C54 -142.0(7) . . . . ?
C51 C52 C53 C58 36.9(10) . . . . ?
C51 C52 C59 C60 -0.1(10) . . . . ?
C52 C53 C54 C55 174.0(6) . . . . ?
C52 C53 C58 C57 -174.2(6) . . . . ?
C52 C59 C60 C49 0.1(11) . . . . ?
C53 C52 C59 C60 -177.9(6) . . . . ?
C53 C54 C55 C56 -1.0(10) . . . . ?
C54 C53 C58 C57 4.7(9) . . . . ?
C54 C55 C56 N5 -170.1(6) . . . . ?
C54 C55 C56 C57 7.4(9) . . . . ?
C55 C56 C57 C58 -7.7(9) . . . . ?
C56 N5 C61 C62 72.4(8) . . . . ?
C56 N5 C61 C77 -115.7(6) . . . . ?
C56 N5 C85 C86 -70.4(7) . . . . ?
C56 N5 C85 C90 116.6(6) . . . . ?
C56 C57 C58 C53 1.6(10) . . . . ?
C58 C53 C54 C55 -5.0(10) . . . . ?
C59 C52 C53 C54 35.7(10) . . . . ?
C59 C52 C53 C58 -145.4(6) . . . . ?
C60 C49 C50 C51 -1.1(10) . . . . ?
C61 N5 C56 C55 -22.9(9) . . . . ?
C61 N5 C56 C57 159.7(6) . . . . ?
C61 N5 C85 C86 131.8(6) . . . . ?
C61 N5 C85 C90 -41.2(7) . . . . ?
C61 C62 C63 C64 174.0(5) . . . . ?
C61 C62 C63 C75 -8.5(9) . . . . ?
C61 C62 C67 C66 -177.1(5) . . . . ?
C62 C61 C77 N4 171.4(5) . . . . ?
C62 C61 C77 C76 -2.4(9) . . . . ?
C62 C63 C64 C65 4.7(9) . . . . ?
C62 C63 C64 C72 -178.9(6) . . . . ?
C62 C63 C75 C74 -177.1(6) . . . . ?
C62 C63 C75 C76 0.3(9) . . . . ?
C63 C62 C67 C66 4.2(9) . . . . ?
C63 C64 C65 C66 1.1(10) . . . . ?
C63 C64 C72 C73 -4.5(10) . . . . ?
C63 C75 C76 C77 7.0(9) . . . . ?
C63 C75 C76 C78 -170.9(6) . . . . ?
C64 C63 C75 C74 0.3(9) . . . . ?
C64 C63 C75 C76 177.7(6) . . . . ?
C64 C65 C66 C67 -4.3(10) . . . . ?
C64 C65 C66 C68 176.9(8) . . . . ?
C64 C65 C66 C68A 171.6(12) . . . . ?
C64 C72 C73 C74 1.3(11) . . . . ?
C65 C64 C72 C73 171.7(7) . . . . ?
C65 C66 C67 C62 1.6(9) . . . . ?
C65 C66 C68 C69 -107.4(12) . . . . ?
C65 C66 C68 C70 131.3(11) . . . . ?
C65 C66 C68 C71 7.6(13) . . . . ?
C65 C66 C68A C69A -176.3(17) . . . . ?
C65 C66 C68A C70A 54(2) . . . . ?
C65 C66 C68A C71A -62(2) . . . . ?
C67 C62 C63 C64 -7.3(9) . . . . ?
C67 C62 C63 C75 170.2(5) . . . . ?
C67 C66 C68 C69 73.7(12) . . . . ?
C67 C66 C68 C70 -47.5(14) . . . . ?
C67 C66 C68 C71 -171.2(9) . . . . ?
C67 C66 C68A C69A 0(2) . . . . ?
C67 C66 C68A C70A -129.8(18) . . . . ?
C67 C66 C68A C71A 114.2(17) . . . . ?
C72 C64 C65 C66 -175.0(6) . . . . ?
C72 C73 C74 C75 2.6(10) . . . . ?
C72 C73 C74 C80 -175.1(7) . . . . ?
C73 C74 C75 C63 -3.4(9) . . . . ?
C73 C74 C75 C76 179.1(6) . . . . ?
C73 C74 C80 C79 177.2(7) . . . . ?
C74 C75 C76 C77 -175.5(6) . . . . ?
C74 C75 C76 C78 6.6(9) . . . . ?
C75 C63 C64 C65 -172.8(6) . . . . ?
C75 C63 C64 C72 3.6(9) . . . . ?
C75 C74 C80 C79 -0.4(11) . . . . ?
C75 C76 C77 N4 -179.3(5) . . . . ?
C75 C76 C77 C61 -5.9(9) . . . . ?
C75 C76 C78 C79 -6.7(10) . . . . ?
C76 C78 C79 C80 3.0(10) . . . . ?
C76 C78 C79 C81 -179.3(8) . . . . ?
C76 C78 C79 C81A 179.0(14) . . . . ?
C77 N4 C90 C85 41.1(7) . . . . ?
C77 N4 C90 C89 -131.2(6) . . . . ?
C77 N4 C109 C110 15.9(8) . . . . ?
C77 N4 C109 C114 -169.6(6) . . . . ?
C77 C61 C62 C63 9.6(8) . . . . ?
C77 C61 C62 C67 -169.1(5) . . . . ?
C77 C76 C78 C79 175.6(6) . . . . ?
C78 C76 C77 N4 -1.5(9) . . . . ?
C78 C76 C77 C61 171.9(6) . . . . ?
C78 C79 C80 C74 0.6(11) . . . . ?
C78 C79 C81 C82 126.4(11) . . . . ?
C78 C79 C81 C83 -116.6(11) . . . . ?
C78 C79 C81 C84 -5.2(16) . . . . ?
C78 C79 C81A C82A 55(2) . . . . ?
C78 C79 C81A C83A 175.8(18) . . . . ?
C78 C79 C81A C84A -68(2) . . . . ?
C80 C74 C75 C63 174.3(6) . . . . ?
C80 C74 C75 C76 -3.2(9) . . . . ?
C80 C79 C81 C82 -55.9(14) . . . . ?
C80 C79 C81 C83 61.1(13) . . . . ?
C80 C79 C81 C84 172.4(11) . . . . ?
C80 C79 C81A C82A -128.8(18) . . . . ?
C80 C79 C81A C83A -8(3) . . . . ?
C80 C79 C81A C84A 108(2) . . . . ?
C85 N5 C56 C55 -178.7(5) . . . . ?
C85 N5 C56 C57 3.9(8) . . . . ?
C85 N5 C61 C62 -130.3(6) . . . . ?
C85 N5 C61 C77 41.6(7) . . . . ?
C85 C86 C87 C88 3.1(8) . . . . ?
C85 C86 C87 C97 -176.5(5) . . . . ?
C85 C86 C100 C99 172.4(6) . . . . ?
C86 C85 C90 N4 -173.5(5) . . . . ?
C86 C85 C90 C89 -0.9(9) . . . . ?
C86 C87 C88 C89 -1.5(9) . . . . ?
C86 C87 C88 C94 176.9(6) . . . . ?
C86 C87 C97 C96 -176.4(5) . . . . ?
C86 C87 C97 C98 3.8(9) . . . . ?
C87 C86 C100 C99 -3.6(9) . . . . ?
C87 C88 C89 C90 -1.5(9) . . . . ?
C87 C88 C89 C91 179.0(5) . . . . ?
C87 C88 C94 C93 178.8(6) . . . . ?
C87 C88 C94 C95 0.7(9) . . . . ?
C87 C97 C98 C99 -3.6(10) . . . . ?
C88 C87 C97 C96 4.0(8) . . . . ?
C88 C87 C97 C98 -175.8(6) . . . . ?
C88 C89 C90 N4 174.7(5) . . . . ?
C88 C89 C90 C85 2.7(9) . . . . ?
C88 C89 C91 C92 2.3(9) . . . . ?
C88 C94 C95 C96 1.4(10) . . . . ?
C89 C88 C94 C93 -2.8(9) . . . . ?
C89 C88 C94 C95 179.1(6) . . . . ?
C89 C91 C92 C93 -2.8(10) . . . . ?
C89 C91 C92 C105 177.0(6) . . . . ?
C90 N4 C77 C61 -40.4(7) . . . . ?
C90 N4 C77 C76 133.3(6) . . . . ?
C90 N4 C109 C110 168.2(6) . . . . ?
C90 N4 C109 C114 -17.2(9) . . . . ?
C90 C85 C86 C87 -1.9(9) . . . . ?
C90 C85 C86 C100 -178.1(6) . . . . ?
C90 C89 C91 C92 -177.3(6) . . . . ?
C91 C89 C90 N4 -5.7(9) . . . . ?
C91 C89 C90 C85 -177.8(6) . . . . ?
C91 C92 C93 C94 0.5(10) . . . . ?
C91 C92 C105 C106 112.6(10) . . . . ?
C91 C92 C105 C107 -130.5(10) . . . . ?
C91 C92 C105 C108 -16.6(12) . . . . ?
C91 C92 C105 C191 155.1(18) . . . . ?
C91 C92 C105 C1C -86(2) . . . . ?
C91 C92 C105 C1D 41.3(19) . . . . ?
C92 C93 C94 C88 2.3(10) . . . . ?
C92 C93 C94 C95 -179.6(6) . . . . ?
C93 C92 C105 C106 -67.7(12) . . . . ?
C93 C92 C105 C107 49.3(11) . . . . ?
C93 C92 C105 C108 163.2(10) . . . . ?
C93 C92 C105 C191 -25.2(19) . . . . ?
C93 C92 C105 C1C 94.1(19) . . . . ?
C93 C92 C105 C1D -138.9(18) . . . . ?
C93 C94 C95 C96 -176.7(6) . . . . ?
C94 C88 C89 C90 -179.9(6) . . . . ?
C94 C88 C89 C91 0.5(9) . . . . ?
C94 C95 C96 C97 -0.8(10) . . . . ?
C95 C96 C97 C87 -1.9(9) . . . . ?
C95 C96 C97 C98 177.9(6) . . . . ?
C96 C97 C98 C99 176.6(6) . . . . ?
C97 C87 C88 C89 178.1(5) . . . . ?
C97 C87 C88 C94 -3.4(9) . . . . ?
C97 C98 C99 C100 -0.2(10) . . . . ?
C97 C98 C99 C101 175.4(6) . . . . ?
C98 C99 C100 C86 3.8(9) . . . . ?
C98 C99 C101 C102 19.8(11) . . . . ?
C98 C99 C101 C103 -100.0(9) . . . . ?
C98 C99 C101 C104 139.0(8) . . . . ?
C98 C99 C101 C190 46(3) . . . . ?
C98 C99 C101 C1A -60(2) . . . . ?
C98 C99 C101 C1B -155(3) . . . . ?
C100 C86 C87 C88 179.4(5) . . . . ?
C100 C86 C87 C97 -0.3(8) . . . . ?
C100 C99 C101 C102 -164.6(8) . . . . ?
C100 C99 C101 C103 75.6(9) . . . . ?
C100 C99 C101 C104 -45.4(9) . . . . ?
C100 C99 C101 C190 -139(2) . . . . ?
C100 C99 C101 C1A 115(2) . . . . ?
C100 C99 C101 C1B 21(3) . . . . ?
C101 C99 C100 C86 -172.0(6) . . . . ?
C105 C92 C93 C94 -179.3(6) . . . . ?
C109 N4 C77 C61 114.2(6) . . . . ?
C109 N4 C77 C76 -72.2(7) . . . . ?
C109 N4 C90 C85 -113.2(6) . . . . ?
C109 N4 C90 C89 74.5(7) . . . . ?
C109 C110 C111 C112 1.7(11) . . . . ?
C110 C109 C114 C113 7.8(10) . . . . ?
C110 C111 C112 C112 -171.1(5) . . . 7_565 ?
C110 C111 C112 C113 5.7(10) . . . . ?
C111 C112 C113 C114 -6.5(10) . . . . ?
C112 C112 C113 C114 170.4(5) 7_565 . . . ?
C112 C113 C114 C109 -0.3(10) . . . . ?
C114 C109 C110 C111 -8.5(10) . . . . ?
C115 N2 C14 C5 81.7(7) . . . . ?
C115 N2 C14 C13 -103.8(7) . . . . ?
C115 N2 C25 C26 -83.7(7) . . . . ?
C115 N2 C25 C48 100.1(7) . . . . ?
C115 C116 C117 C118 0.8(11) . . . . ?
C116 C115 C120 C119 -2.3(10) . . . . ?
C116 C117 C118 C119 1.0(10) . . . . ?
C116 C117 C118 C121 176.7(6) . . . . ?
C117 C118 C119 C120 -3.5(10) . . . . ?
C117 C118 C121 C122 -133.0(7) . . . . ?
C117 C118 C121 C126 47.1(10) . . . . ?
C118 C119 C120 C115 4.2(11) . . . . ?
C118 C121 C122 C123 177.2(6) . . . . ?
C118 C121 C126 C125 -178.4(6) . . . . ?
C119 C118 C121 C122 42.6(10) . . . . ?
C119 C118 C121 C126 -137.3(7) . . . . ?
C120 C115 C116 C117 -0.1(10) . . . . ?
C121 C118 C119 C120 -179.2(6) . . . . ?
C121 C122 C123 C124 0.7(10) . . . . ?
C122 C121 C126 C125 1.7(10) . . . . ?
C122 C123 C124 N3 -176.0(5) . . . . ?
C122 C123 C124 C125 2.7(9) . . . . ?
C123 C124 C125 C126 -3.9(10) . . . . ?
C124 N3 C127 C127 -107.2(4) . . . 7_565 ?
C124 N3 C127 C128 80.7(6) . . . . ?
C124 N3 C139 C139 107.5(4) . . . 7_565 ?
C124 N3 C139 C140 -80.3(7) . . . . ?
C124 C125 C126 C121 1.7(10) . . . . ?
C126 C121 C122 C123 -2.9(10) . . . . ?
C127 N3 C124 C123 -10.7(8) . . . . ?
C127 N3 C124 C125 170.6(5) . . . . ?
C127 N3 C139 C139 -40.9(4) . . . 7_565 ?
C127 N3 C139 C140 131.3(6) . . . . ?
C127 C127 C128 C129 3.3(6) 7_565 . . . ?
C127 C127 C128 C134 -176.0(4) 7_565 . . . ?
C127 C128 C129 C129 -3.3(6) . . . 7_565 ?
C127 C128 C129 C130 179.1(5) . . . . ?
C127 C128 C134 C133 -179.9(5) . . . . ?
C128 C129 C130 C131 178.1(6) . . . . ?
C128 C129 C130 C132 1.3(10) . . . . ?
C129 C128 C134 C133 0.8(9) . . . . ?
C129 C129 C130 C131 0.5(7) 7_565 . . . ?
C129 C129 C130 C132 -176.3(5) 7_565 . . . ?
C129 C130 C131 C131 -0.5(8) . . . 7_565 ?
C129 C130 C132 C133 -0.5(12) . . . . ?
C130 C132 C133 C134 -0.2(11) . . . . ?
C130 C132 C133 C135 -179.2(7) . . . . ?
C131 C130 C132 C133 -177.2(7) . . . . ?
C132 C130 C131 C131 176.1(5) . . . 7_565 ?
C132 C133 C134 C128 0.1(10) . . . . ?
C132 C133 C135 C136 -167.2(8) . . . . ?
C132 C133 C135 C137 66.8(10) . . . . ?
C132 C133 C135 C138 -47.7(11) . . . . ?
C134 C128 C129 C129 176.1(4) . . . 7_565 ?
C134 C128 C129 C130 -1.5(9) . . . . ?
C134 C133 C135 C136 13.8(11) . . . . ?
C134 C133 C135 C137 -112.2(8) . . . . ?
C134 C133 C135 C138 133.3(8) . . . . ?
C135 C133 C134 C128 179.1(6) . . . . ?
C139 N3 C124 C123 -156.4(5) . . . . ?
C139 N3 C124 C125 24.9(8) . . . . ?
C139 N3 C127 C127 41.3(4) . . . 7_565 ?
C139 N3 C127 C128 -130.7(5) . . . . ?
C139 C139 C140 C141 174.1(5) 7_565 . . . ?
C139 C139 C140 C145 -1.9(8) 7_565 . . . ?
C139 C140 C141 C142 179.9(7) . . . . ?
C139 C140 C145 C144 179.5(8) . . . . ?
C139 C140 C145 C145 1.9(8) . . . 7_565 ?
C140 C141 C142 C143 -0.9(14) . . . . ?
C140 C141 C142 C147 -177.5(9) . . . . ?
C141 C140 C145 C144 3.5(13) . . . . ?
C141 C140 C145 C145 -174.1(5) . . . 7_565 ?
C141 C142 C143 C144 7.1(18) . . . . ?
C141 C142 C147 C148 68.9(17) . . . . ?
C141 C142 C147 C149 -167.9(17) . . . . ?
C141 C142 C147 C150 -48(2) . . . . ?
C141 C142 C147 C192 31(3) . . . . ?
C141 C142 C147 C1E 146(2) . . . . ?
C141 C142 C147 C1F -85(2) . . . . ?
C142 C143 C144 C145 -8(2) . . . . ?
C142 C143 C144 C146 179.2(12) . . . . ?
C143 C142 C147 C148 -107.5(18) . . . . ?
C143 C142 C147 C149 16(2) . . . . ?
C143 C142 C147 C150 135.3(18) . . . . ?
C143 C142 C147 C192 -146(2) . . . . ?
C143 C142 C147 C1E -30(3) . . . . ?
C143 C142 C147 C1F 99(2) . . . . ?
C143 C144 C145 C140 2.4(16) . . . . ?
C143 C144 C145 C145 180.0(9) . . . 7_565 ?
C143 C144 C146 C146 179.8(9) . . . 7_565 ?
C145 C140 C141 C142 -4.3(12) . . . . ?
C145 C144 C146 C146 7.0(15) . . . 7_565 ?
C146 C144 C145 C140 175.4(10) . . . . ?
C146 C144 C145 C145 -7.0(15) . . . 7_565 ?
C147 C142 C143 C144 -176.5(12) . . . . ?
C15 C10 C11 C12 178.2(8) . . . . ?
C44 C31 C32 C33 175.0(8) . . . . ?
C68 C66 C67 C62 -179.6(7) . . . . ?
C81 C79 C80 C74 -177.1(8) . . . . ?
C15A C10 C11 C12 180.0(15) . . . . ?
C44A C31 C32 C33 -179.6(17) . . . . ?
C68A C66 C67 C62 -174.7(11) . . . . ?
C81A C79 C80 C74 -175.3(14) . . . . ?
C151 C152 C157 C156 -179.6(6) . . . . ?
C153 C152 C157 C156 0.0 . . . . ?
C152 C153 C154 C155 0.0 . . . . ?
C152 C153 C154 C159 178.0(8) . . . . ?
C152 C157 C156 C155 0.0 . . . . ?
C152 C157 C156 C158 174.8(9) . . . . ?
C157 C156 C155 C154 0.0 . . . . ?
C156 C155 C154 C153 0.0 . . . . ?
C156 C155 C154 C159 -177.5(10) . . . . ?
C154 C153 C152 C151 179.6(6) . . . . ?
C154 C153 C152 C157 0.0 . . . . ?
C158 C156 C155 C154 -174.5(10) . . . . ?
C160 C161 C166 C165 176.3(10) . . . . ?
C162 C161 C166 C165 0.0 . . . . ?
C161 C162 C163 C164 0.0 . . . . ?
C161 C162 C163 C168 -171.8(10) . . . . ?
C161 C166 C165 C164 0.0 . . . . ?
C161 C166 C165 C167 -176.8(14) . . . . ?
C166 C165 C164 C163 0.0 . . . . ?
C165 C164 C163 C162 0.0 . . . . ?
C165 C164 C163 C168 171.0(11) . . . . ?
C163 C162 C161 C160 -176.3(10) . . . . ?
C163 C162 C161 C166 0.0 . . . . ?
C167 C165 C164 C163 177.4(11) . . . . ?
C169 C170 C171 C170 -177.0(8) . . . 7_565 ?
C169 C170 C172 C173 176.4(14) . . . . ?
C170 C172 C173 C172 6(3) . . . 7_565 ?
C170 C172 C173 C174 180.0(11) . . . . ?
C171 C170 C172 C173 -5(2) . . . . ?
C172 C170 C171 C170 5(2) . . . 7_565 ?
C175 C176 C177 C178 178.4(12) . . . . ?
C176 C177 C178 C179 -1(2) . . . . ?
C176 C177 C178 C180 175.8(15) . . . . ?
C177 C176 C177 C178 2(3) 7_565 . . . ?
C177 C178 C179 C178 -1(2) . . . 7_565 ?
C180 C178 C179 C178 -177.2(9) . . . 7_565 ?
C181 C182 C183 C184 175.1(10) . . . . ?
C181 C182 C187 C186 -175.4(9) . . . . ?
C182 C183 C184 C185 0.0 . . . . ?
C182 C183 C184 C189 -172.9(12) . . . . ?
C183 C182 C187 C186 0.0 . . . . ?
C183 C184 C185 C186 0.0 . . . . ?
C184 C185 C186 C187 0.0 . . . . ?
C184 C185 C186 C188 173.9(10) . . . . ?
C185 C186 C187 C182 0.0 . . . . ?
C187 C182 C183 C184 0.0 . . . . ?
C188 C186 C187 C182 -173.2(11) . . . . ?
C189 C184 C185 C186 172.6(12) . . . . ?
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 0.000 0.000 0.000 58.2 0.0 ?
2 -0.121 -0.678 -0.330 13015.1 2374.6 ?
3 0.000 0.500 0.000 58.2 0.0 ?
4 0.103 0.142 0.891 21.4 0.0 ?
5 0.103 0.358 0.891 21.4 0.0 ?
6 0.218 0.609 0.412 30.6 0.0 ?
7 0.218 0.891 0.412 30.6 0.0 ?
8 0.282 0.109 0.912 30.6 0.0 ?
9 0.282 0.391 0.912 30.6 0.0 ?
10 0.397 0.642 0.391 21.4 0.0 ?
11 0.397 0.858 0.391 21.4 0.0 ?
12 0.500 0.000 0.500 58.2 0.0 ?
13 0.500 0.500 0.500 58.2 0.0 ?
14 0.603 0.142 0.609 21.4 0.0 ?
15 0.603 0.358 0.609 21.4 0.0 ?
16 0.718 0.609 0.088 30.6 0.0 ?
17 0.718 0.891 0.088 30.6 0.0 ?
18 0.782 0.109 0.588 30.6 0.0 ?
19 0.782 0.391 0.588 30.6 0.0 ?
20 0.897 0.642 0.109 21.4 0.0 ?
21 0.897 0.858 0.109 21.4 0.0 ?
