#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:35:10 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133876.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_7133876
loop_
_publ_author_name
'Shirai, Sora'
'Muratsugu, Satoshi'
'Matsui, Hisaki'
'Harada, Kazuhiro'
'Ehara, Masahiro'
'Nakai, Hidetaka'
'Tada, Mizuki'
_publ_section_title
;
 Circularly polarized luminescence induction on a Tb(III) complex with a
 tris(o-tert-butylaryloxide)-functionalized 1,4,7-triazacyclononane
 ligand coordinating chiral 1-phenylethylamine.
;
_journal_issue                   96
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14180
_journal_page_last               14183
_journal_paper_doi               10.1039/d4cc05191b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '2(C50 H71 N4 O3 Tb), C8 H11 N'
_chemical_formula_sum            'C108 H153 N9 O6 Tb2'
_chemical_formula_weight         1991.22
_chemical_name_systematic        tBu1Tb_R-PEA
_chemical_properties_physical    Oxygen-sensitive,Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-20 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.8640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5520(2)
_cell_length_b                   36.5500(4)
_cell_length_c                   21.8477(3)
_cell_measurement_reflns_used    112982
_cell_measurement_temperature    123
_cell_measurement_theta_max      31.3790
_cell_measurement_theta_min      2.5840
_cell_volume                     9843.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     61.00  90.00   0.50   10.68    --    1.50  45.00 165.39   58
  2  ω    -87.00 -51.00   0.50   10.68    --    1.50  45.00 101.10   72
  3  ω     38.00  64.00   0.50   10.68    --    1.50  45.00 101.10   52
  4  ω    -49.00 -24.00   0.50   10.68    --    1.50  45.00 -18.42   50
  5  ω     39.00  65.00   0.50   10.68    --    1.50  45.00 -18.42   52
  6  ω    -82.00 -56.00   0.50   10.68    --    1.50  45.00 143.80   52
  7  ω    -87.00 -46.00   0.50   10.68    --    1.50  45.00  60.00   82
  8  ω    -10.00  37.00   0.50   10.68    --    1.50  45.00  60.00   94
  9  ω    -78.00 -52.00   0.50   10.68    --    1.50  45.00   0.00   52
 10  ω     29.00  55.00   0.50   10.68    --    1.50  45.00   0.00   52
 11  ω    -87.00  90.00   0.50   10.68    --    1.50  45.00  30.00  354
 12  ω    -74.00  53.00   0.50   10.68    --    1.50  45.00 165.39  254
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0051855000
_diffrn_orient_matrix_UB_12      0.0120239000
_diffrn_orient_matrix_UB_13      -0.0258901000
_diffrn_orient_matrix_UB_21      -0.0184335000
_diffrn_orient_matrix_UB_22      0.0140452000
_diffrn_orient_matrix_UB_23      0.0178442000
_diffrn_orient_matrix_UB_31      0.0542523000
_diffrn_orient_matrix_UB_32      0.0059150000
_diffrn_orient_matrix_UB_33      0.0101757000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            272204
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.297
_diffrn_reflns_theta_min         2.415
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       plate
_exptl_crystal_F_000             4168
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: (R)-1-phenylethylamine/hexane'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 21067 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2293
_refine_ls_number_reflns         56152
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0257
_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)+(0.0167P)²+5.8849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0511
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                49545
_reflns_number_total             56152
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05191b2.cif
_cod_data_source_block           230829_ss215_tbu1tb_r_bnnh2_04
_cod_depositor_comments
'Adding full bibliography for 7133875--7133876.cif.'
_cod_database_code               7133876
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C50H71N4O3Tb1
_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   0.971
_shelx_estimated_absorpt_t_min   0.708
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C06S-C202
 1.55 with sigma of 0.02
 N10A-C202
 2.39 with sigma of 0.04
 N10A-H06S
 1.97 with sigma of 0.04
 H06S-C202
 1.99 with sigma of 0.04
 H06S-C063
 2.06 with sigma of 0.04
3.a Ternary CH refined with riding coordinates:
 C43(H43), C93(H93), C143(H143), C193(H193), C06S(H06S), C070(H070)
3.b Secondary CH2 refined with riding coordinates:
 C137(H13C,H13D), C87(H87A,H87B), C191(H19A,H19B), C88(H88A,H88B), C38(H38A,
 H38B), C163(H16A,H16B), C91(H91A,H91B), C138(H13E,H13F), C13(H13A,H13B),
 C151(H15A,H15B), C37(H37A,H37B), C51(H51A,H51B), C90(H90A,H90B), C175(H17A,
 H17B), C192(H19C,H19D), C187(H18A,H18B), C75(H75A,H75B), C41(H41A,H41B),
 C139(H13J,H13K), C92(H92A,H92B), N12(H12R,H12S), C42(H42A,H42B), C140(H14A,
 H14B), C101(H10G,H10H), C39(H39A,H39B), C188(H18C,H18D), C1(H1A,H1B),
 C141(H14C,H14D), C40(H40A,H40B), C63(H63A,H63B), C89(H89A,H89B), N16(H16I,
 H16J), C142(H14E,H14F), C125(H12M,H12N), C113(H11M,H11N), N4(H4A,H4B),
 C25(H25A,H25B), C189(H18H,H18I), N8(H8A,H8B), C190(H19E,H19F)
3.c Aromatic/amide H refined with riding coordinates:
 C169(H169), C55(H55), C81(H81), C107(H107), C155(H155), C117(H117), C57(H57),
 C131(H131), C19(H19), C5(H5), C181(H181), C148(H148), C79(H79), C129(H129),
 C146(H146), C46(H46), C179(H179), C49(H49), C69(H69), C17(H17), C167(H167),
 C149(H149), C105(H105), C04B(H04B), C7(H7), C157(H157), C119(H119), C67(H67),
 C197(H197), C31(H31), C47(H47), C195(H195), C145(H145), C199(H199), C147(H147),
  C29(H29), C05Q(H05Q), C45(H45), C48(H48), C06T(H06T), C05S(H05S), C04R(H04R),
 C054(H054), C05N(H05N), C067(H067), C068(H068), C196(H196), C06J(H06J),
 C198(H198), C97(H97), C99(H99), C96(H96), C95(H95), C98(H98)
3.d Fitted hexagon refined as free rotating group:
 C063(C06T,C05S,C04R,C054,C05N)
3.e X=CH2 refined with riding coordinates:
 N17(H17O,H17P), N10A(H10L,H10M)
3.f Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C122(H12D,H12E,H12F), C35(H35A,H35B,H35C), C134(H13G,
 H13H,H13I), C159(H15C,H15D,H15E), C112(H11D,H11E,H11F), C85(H85A,H85B,H85C),
 C21(H21A,H21B,H21C), C160(H16C,H16D,H16E), C72(H72A,H72B,H72C), C34(H34A,H34B,
 H34C), C171(H17C,H17D,H17E), C100(H10A,H10B,H10C), C110(H11G,H11H,H11I),
 C161(H16F,H16G,H16H), C111(H11J,H11K,H11L), C123(H12G,H12H,H12I), C9(H9A,H9B,
 H9C), C121(H12J,H12K,H12L), C84(H84A,H84B,H84C), C36(H36A,H36B,H36C), C50(H50A,
 H50B,H50C), C172(H17F,H17G,H17H), C183(H18E,H18F,H18G), C86(H86A,H86B,H86C),
 C162(H16K,H16L,H16M), C124(H12O,H12P,H12Q), C11(H11A,H11B,H11C), C136(H13L,
 H13M,H13N), C12(H12A,H12B,H12C), C174(H17I,H17J,H17K), C133(H13O,H13P,H13Q),
 C24(H24A,H24B,H24C), C83(H83A,H83B,H83C), C135(H13R,H13S,H13T), C62(H62A,H62B,
 H62C), C33(H33A,H33B,H33C), C200(H20A,H20B,H20C), C109(H10I,H10J,H10K),
 C150(H15F,H15G,H15H), C10(H10D,H10E,H10F), C61(H61A,H61B,H61C), C173(H17L,H17M,
 H17N), C22(H22A,H22B,H22C), C74(H74A,H74B,H74C), C23(H23A,H23B,H23C), C73(H73A,
 H73B,H73C), C184(H18J,H18K,H18L), C186(H18M,H18N,H18O), C60(H60A,H60B,H60C),
 C185(H18P,H18Q,H18R), C71(H71A,H71B,H71C), C201(H20D,H20E,H20F), C202(H20G,
 H20H,H20I)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.328
_oxdiff_exptl_absorpt_empirical_full_min 0.839
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb2 Tb 0.83994(2) 0.83780(2) 0.05563(2) 0.01058(6) Uani 1 1 d . . . . .
Tb3 Tb 1.07868(2) 0.44679(2) 0.43474(2) 0.01060(6) Uani 1 1 d . . . . .
Tb4 Tb 0.42057(2) 0.55863(2) 0.06468(2) 0.01076(6) Uani 1 1 d . . . . .
Tb1 Tb 0.66230(2) 0.16539(2) 0.44421(2) 0.01039(6) Uani 1 1 d . . . . .
O11 O 0.4725(3) 0.50281(11) 0.10140(19) 0.0143(8) Uani 1 1 d . . . . .
O4 O 0.9123(3) 0.79540(11) 0.0067(2) 0.0157(8) Uani 1 1 d . . . . .
O2 O 0.8116(3) 0.18357(11) 0.4143(2) 0.0168(8) Uani 1 1 d . . . . .
C137 C 0.9457(5) 0.40007(16) 0.5356(3) 0.0167(12) Uani 1 1 d . . . . .
H13C H 0.973128 0.386229 0.573183 0.020 Uiso 1 1 calc R U . . .
H13D H 0.870736 0.392986 0.521051 0.020 Uiso 1 1 calc R U . . .
O7 O 1.1877(4) 0.44149(11) 0.5265(2) 0.0170(9) Uani 1 1 d . . . . .
O6 O 0.9614(3) 0.87104(11) 0.11799(19) 0.0144(8) Uani 1 1 d . . . . .
O1 O 0.5442(3) 0.13020(11) 0.3829(2) 0.0156(8) Uani 1 1 d . . . . .
N11 N 0.8863(4) 0.42622(13) 0.3795(2) 0.0130(10) Uani 1 1 d . . . . .
O9 O 1.1116(3) 0.41244(11) 0.3576(2) 0.0141(8) Uani 1 1 d . . . . .
O10 O 0.3888(4) 0.59335(11) 0.1417(2) 0.0154(8) Uani 1 1 d . . . . .
N5 N 0.7222(4) 0.83534(14) -0.0538(2) 0.0134(10) Uani 1 1 d . . . . .
N7 N 0.8997(4) 0.88550(13) -0.0178(2) 0.0138(10) Uani 1 1 d . . . . .
O12 O 0.3110(3) 0.56316(12) -0.0270(2) 0.0165(9) Uani 1 1 d . . . . .
C54 C 0.9909(5) 0.75714(16) -0.0639(3) 0.0157(11) Uani 1 1 d . . . . .
O8 O 1.0224(4) 0.50155(11) 0.3985(2) 0.0164(9) Uani 1 1 d . . . . .
N6 N 0.7098(4) 0.89254(13) 0.0375(2) 0.0135(10) Uani 1 1 d . . . . .
N9 N 1.0103(4) 0.39058(13) 0.4869(2) 0.0134(10) Uani 1 1 d . . . . .
O3 O 0.5881(4) 0.20975(11) 0.48874(19) 0.0151(8) Uani 1 1 d . . . . .
O5 O 0.6947(4) 0.82010(11) 0.0926(2) 0.0178(8) Uani 1 1 d . . . . .
C3 C 0.4822(5) 0.10042(15) 0.3827(3) 0.0139(11) Uani 1 1 d . . . . .
C27 C 0.5934(5) 0.22727(16) 0.5423(3) 0.0142(11) Uani 1 1 d . . . . .
C66 C 0.5173(5) 0.80689(17) 0.1152(3) 0.0164(12) Uani 1 1 d . . . . .
C104 C 1.2890(5) 0.43018(16) 0.6309(3) 0.0168(12) Uani 1 1 d . . . . .
C14 C 0.9235(5) 0.13323(15) 0.3973(3) 0.0157(12) Uani 1 1 d . . . . .
N14 N 0.5661(4) 0.53979(13) 0.0053(2) 0.0143(10) Uani 1 1 d . . . . .
N15 N 0.4889(4) 0.61407(13) 0.0112(2) 0.0150(10) Uani 1 1 d . . . . .
N10 N 0.9317(4) 0.46494(14) 0.4951(2) 0.0140(10) Uani 1 1 d . . . . .
C87 C 0.6145(5) 0.85040(17) -0.0460(3) 0.0150(11) Uani 1 1 d . . . . .
H87A H 0.582929 0.834142 -0.019159 0.018 Uiso 1 1 calc R U . . .
H87B H 0.566373 0.850859 -0.086316 0.018 Uiso 1 1 calc R U . . .
C154 C 0.3814(5) 0.64726(14) 0.2048(3) 0.0131(11) Uani 1 1 d . . . . .
C169 C 0.6272(5) 0.44224(17) 0.0192(3) 0.0176(12) Uani 1 1 d . . . . .
H169 H 0.649909 0.441338 -0.018904 0.021 Uiso 1 1 calc R U . . .
C191 C 0.5543(5) 0.63672(17) 0.0612(3) 0.0181(13) Uani 1 1 d . . . . .
H19A H 0.507840 0.645594 0.088835 0.022 Uiso 1 1 calc R U . . .
H19B H 0.582854 0.657782 0.042657 0.022 Uiso 1 1 calc R U . . .
C114 C 0.9290(5) 0.53285(16) 0.4673(3) 0.0154(12) Uani 1 1 d . . . . .
C88 C 0.6213(5) 0.88869(16) -0.0184(3) 0.0170(12) Uani 1 1 d . . . . .
H88A H 0.633555 0.906067 -0.049905 0.020 Uiso 1 1 calc R U . . .
H88B H 0.552558 0.894701 -0.006741 0.020 Uiso 1 1 calc R U . . .
C38 C 0.7241(5) 0.07844(15) 0.4719(3) 0.0172(12) Uani 1 1 d . . . . .
H38A H 0.770387 0.057067 0.480220 0.021 Uiso 1 1 calc R U . . .
H38B H 0.674605 0.074455 0.432646 0.021 Uiso 1 1 calc R U . . .
C163 C 0.5348(5) 0.50223(16) -0.0148(3) 0.0144(11) Uani 1 1 d . . . . .
H16A H 0.566348 0.496628 -0.050928 0.017 Uiso 1 1 calc R U . . .
H16B H 0.456590 0.501503 -0.027937 0.017 Uiso 1 1 calc R U . . .
N13 N 0.6119(4) 0.57972(13) 0.1195(2) 0.0132(10) Uani 1 1 d . . . . .
C153 C 0.4371(4) 0.61801(14) 0.1831(3) 0.0109(10) Uani 1 1 d . . . . .
C170 C 0.5320(5) 0.44696(15) 0.2001(3) 0.0144(11) Uani 1 1 d . . . . .
C115 C 0.9644(5) 0.53114(16) 0.4102(3) 0.0153(12) Uani 1 1 d . . . . .
C91 C 0.8818(5) 0.86769(15) -0.0805(3) 0.0169(12) Uani 1 1 d . . . . .
H91A H 0.927919 0.846258 -0.078703 0.020 Uiso 1 1 calc R U . . .
H91B H 0.902601 0.884562 -0.110481 0.020 Uiso 1 1 calc R U . . .
C138 C 0.9503(5) 0.44118(16) 0.5514(3) 0.0167(12) Uani 1 1 d . . . . .
H13E H 0.895875 0.446646 0.576257 0.020 Uiso 1 1 calc R U . . .
H13F H 1.020781 0.446832 0.576392 0.020 Uiso 1 1 calc R U . . .
C116 C 0.9352(5) 0.56027(15) 0.3668(3) 0.0134(11) Uani 1 1 d . . . . .
N1 N 0.5999(4) 0.11774(13) 0.5185(2) 0.0135(10) Uani 1 1 d . . . . .
C76 C 1.0503(5) 0.91332(15) 0.0626(3) 0.0148(11) Uani 1 1 d . . . . .
C78 C 1.0543(5) 0.92256(16) 0.1732(3) 0.0160(12) Uani 1 1 d . . . . .
C55 C 0.9730(5) 0.73806(17) -0.1192(3) 0.0196(12) Uani 1 1 d . . . . .
H55 H 1.030303 0.724802 -0.129606 0.024 Uiso 1 1 calc R U . . .
C80 C 1.1464(5) 0.96575(17) 0.1138(3) 0.0204(13) Uani 1 1 d . . . . .
C13 C 0.8373(5) 0.10669(17) 0.4075(3) 0.0197(13) Uani 1 1 d . . . . .
H13A H 0.777444 0.108473 0.372348 0.024 Uiso 1 1 calc R U . . .
H13B H 0.866682 0.082155 0.407356 0.024 Uiso 1 1 calc R U . . .
C151 C 0.6082(5) 0.58127(16) 0.1876(3) 0.0169(12) Uani 1 1 d . . . . .
H15A H 0.681951 0.581206 0.210988 0.020 Uiso 1 1 calc R U . . .
H15B H 0.572911 0.559286 0.198660 0.020 Uiso 1 1 calc R U . . .
N2 N 0.7930(4) 0.11137(13) 0.4659(2) 0.0139(10) Uani 1 1 d . . . . .
C26 C 0.6916(5) 0.22721(16) 0.5865(3) 0.0157(11) Uani 1 1 d . . . . .
C81 C 1.1111(5) 0.94433(17) 0.0609(3) 0.0186(13) Uani 1 1 d . . . . .
H81 H 1.129505 0.951346 0.023305 0.022 Uiso 1 1 calc R U . . .
C102 C 1.1793(5) 0.38258(15) 0.5702(3) 0.0149(12) Uani 1 1 d . . . . .
C37 C 0.6597(5) 0.08258(15) 0.5231(3) 0.0169(12) Uani 1 1 d . . . . .
H37A H 0.608485 0.062521 0.520851 0.020 Uiso 1 1 calc R U . . .
H37B H 0.708452 0.081262 0.563162 0.020 Uiso 1 1 calc R U . . .
C51 C 0.7064(5) 0.79666(16) -0.0713(3) 0.0155(12) Uani 1 1 d . . . . .
H51A H 0.646350 0.794959 -0.106338 0.019 Uiso 1 1 calc R U . . .
H51B H 0.685601 0.783596 -0.036745 0.019 Uiso 1 1 calc R U . . .
C107 C 1.2127(5) 0.35799(16) 0.6196(3) 0.0169(12) Uani 1 1 d . . . . .
H107 H 1.185978 0.334193 0.616092 0.020 Uiso 1 1 calc R U . . .
C59 C 1.0878(6) 0.73517(18) 0.0405(3) 0.0250(13) Uani 1 1 d . . . . .
H59A H 1.033534 0.747594 0.058334 0.037 Uiso 1 1 calc R U . . .
H59B H 1.155287 0.735251 0.069740 0.037 Uiso 1 1 calc R U . . .
H59C H 1.065365 0.710374 0.030976 0.037 Uiso 1 1 calc R U . . .
C122 C 0.8964(6) 0.52852(18) 0.2628(3) 0.0241(14) Uani 1 1 d . . . . .
H12D H 0.911706 0.528370 0.221372 0.036 Uiso 1 1 calc R U . . .
H12E H 0.820560 0.533212 0.260882 0.036 Uiso 1 1 calc R U . . .
H12F H 0.914852 0.505188 0.282057 0.036 Uiso 1 1 calc R U . . .
C130 C 0.9422(5) 0.33815(18) 0.2299(3) 0.0199(13) Uani 1 1 d . . . . .
C90 C 0.8423(5) 0.92130(16) -0.0202(3) 0.0162(12) Uani 1 1 d . . . . .
H90A H 0.793852 0.923730 -0.060201 0.019 Uiso 1 1 calc R U . . .
H90B H 0.895023 0.940953 -0.016587 0.019 Uiso 1 1 calc R U . . .
C103 C 1.2178(5) 0.41830(17) 0.5752(3) 0.0164(12) Uani 1 1 d . . . . .
C35 C 0.3105(6) 0.2714(2) 0.5368(3) 0.0264(13) Uani 1 1 d . . . . .
H35A H 0.336835 0.295647 0.547578 0.040 Uiso 1 1 calc R U . . .
H35B H 0.295756 0.259268 0.573256 0.040 Uiso 1 1 calc R U . . .
H35C H 0.245050 0.272779 0.505965 0.040 Uiso 1 1 calc R U . . .
C152 C 0.5501(5) 0.61392(15) 0.2072(3) 0.0138(11) Uani 1 1 d . . . . .
C175 C 0.3882(5) 0.63582(16) -0.0142(3) 0.0178(13) Uani 1 1 d . . . . .
H17A H 0.409832 0.660637 -0.021738 0.021 Uiso 1 1 calc R U . . .
H17B H 0.343867 0.636948 0.017636 0.021 Uiso 1 1 calc R U . . .
C192 C 0.6487(5) 0.61496(16) 0.0993(3) 0.0159(12) Uani 1 1 d . . . . .
H19C H 0.703571 0.610852 0.074190 0.019 Uiso 1 1 calc R U . . .
H19D H 0.681394 0.629089 0.135606 0.019 Uiso 1 1 calc R U . . .
C70 C 0.5324(6) 0.76520(18) 0.1144(3) 0.0237(14) Uani 1 1 d . . . . .
C65 C 0.6000(5) 0.83163(17) 0.1036(3) 0.0152(11) Uani 1 1 d . . . . .
C155 C 0.4418(5) 0.67102(17) 0.2487(3) 0.0189(13) Uani 1 1 d . . . . .
H155 H 0.405317 0.690331 0.263357 0.023 Uiso 1 1 calc R U . . .
N3 N 0.7779(4) 0.16817(13) 0.5554(2) 0.0139(10) Uani 1 1 d . . . . .
C58 C 1.1024(5) 0.75475(15) -0.0193(3) 0.0177(11) Uani 1 1 d . . . . .
C117 C 0.8766(5) 0.58904(16) 0.3846(3) 0.0179(13) Uani 1 1 d . . . . .
H117 H 0.858059 0.608111 0.356445 0.022 Uiso 1 1 calc R U . . .
C68 C 0.4029(5) 0.8588(2) 0.1315(3) 0.0263(15) Uani 1 1 d . . . . .
C134 C 1.2687(5) 0.34995(17) 0.3863(3) 0.0201(13) Uani 1 1 d . . . . .
H13G H 1.248517 0.372354 0.404047 0.030 Uiso 1 1 calc R U . . .
H13H H 1.345439 0.346210 0.398886 0.030 Uiso 1 1 calc R U . . .
H13I H 1.230548 0.329902 0.400665 0.030 Uiso 1 1 calc R U . . .
C82 C 1.0325(5) 0.91076(18) 0.2370(3) 0.0180(12) Uani 1 1 d . . . . .
C4 C 0.4461(5) 0.07933(15) 0.3273(3) 0.0128(11) Uani 1 1 d . . . . .
C57 C 0.7888(5) 0.75729(15) -0.1444(3) 0.0158(11) Uani 1 1 d . . . . .
H57 H 0.721391 0.757207 -0.170762 0.019 Uiso 1 1 calc R U . . .
C126 C 0.9493(5) 0.39309(16) 0.2933(3) 0.0147(11) Uani 1 1 d . . . . .
C159 C 0.2021(6) 0.61987(18) 0.2095(3) 0.0231(14) Uani 1 1 d . . . . .
H15C H 0.219579 0.620226 0.254200 0.035 Uiso 1 1 calc R U . . .
H15D H 0.225882 0.597170 0.194481 0.035 Uiso 1 1 calc R U . . .
H15E H 0.125112 0.622249 0.196050 0.035 Uiso 1 1 calc R U . . .
C131 C 0.8924(6) 0.36773(17) 0.2510(3) 0.0191(13) Uani 1 1 d . . . . .
H131 H 0.818388 0.371122 0.236831 0.023 Uiso 1 1 calc R U . . .
C187 C 0.6870(5) 0.54985(16) 0.1095(3) 0.0152(12) Uani 1 1 d . . . . .
H18A H 0.669069 0.527818 0.130143 0.018 Uiso 1 1 calc R U . . .
H18B H 0.760796 0.556695 0.127794 0.018 Uiso 1 1 calc R U . . .
C158 C 0.2599(5) 0.65202(15) 0.1833(3) 0.0165(12) Uani 1 1 d . . . . .
C19 C 1.0170(5) 0.12023(18) 0.3805(3) 0.0197(13) Uani 1 1 d . . . . .
H19 H 1.027776 0.095083 0.379605 0.024 Uiso 1 1 calc R U . . .
C75 C 1.0184(5) 0.89076(17) 0.0038(3) 0.0174(12) Uani 1 1 d . . . . .
H75A H 1.047557 0.902464 -0.029358 0.021 Uiso 1 1 calc R U . . .
H75B H 1.052255 0.866888 0.010867 0.021 Uiso 1 1 calc R U . . .
C165 C 0.5318(5) 0.47488(15) 0.0909(3) 0.0120(10) Uani 1 1 d . . . . .
C112 C 1.3200(6) 0.34098(19) 0.7263(3) 0.0298(16) Uani 1 1 d . . . . .
H11D H 1.397786 0.339808 0.735482 0.045 Uiso 1 1 calc R U . . .
H11E H 1.291155 0.317194 0.714048 0.045 Uiso 1 1 calc R U . . .
H11F H 1.293796 0.348910 0.762618 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3836(5) 0.04869(16) 0.3319(3) 0.0171(12) Uani 1 1 d . . . . .
H5 H 0.359986 0.034940 0.296100 0.021 Uiso 1 1 calc R U . . .
C41 C 0.7318(5) 0.14853(16) 0.6033(3) 0.0160(12) Uani 1 1 d . . . . .
H41A H 0.734550 0.164267 0.639308 0.019 Uiso 1 1 calc R U . . .
H41B H 0.775536 0.127060 0.616481 0.019 Uiso 1 1 calc R U . . .
C139 C 0.8170(5) 0.46205(17) 0.4611(3) 0.0155(12) Uani 1 1 d . . . . .
H13J H 0.778664 0.484468 0.466733 0.019 Uiso 1 1 calc R U . . .
H13K H 0.781328 0.442078 0.478444 0.019 Uiso 1 1 calc R U . . .
C92 C 0.7659(5) 0.85650(17) -0.1022(3) 0.0174(12) Uani 1 1 d . . . . .
H92A H 0.721893 0.878218 -0.112975 0.021 Uiso 1 1 calc R U . . .
H92B H 0.760426 0.841668 -0.139454 0.021 Uiso 1 1 calc R U . . .
C181 C 0.2863(5) 0.64623(17) -0.1211(3) 0.0200(13) Uani 1 1 d . . . . .
H181 H 0.312274 0.670104 -0.116904 0.024 Uiso 1 1 calc R U . . .
C180 C 0.2158(5) 0.63602(18) -0.1751(3) 0.0205(13) Uani 1 1 d . . . . .
C148 C 0.4369(6) 0.55519(16) 0.3069(3) 0.0254(12) Uani 1 1 d . . . . .
H148 H 0.410027 0.571153 0.274542 0.030 Uiso 1 1 calc R U . . .
C108 C 1.3315(5) 0.46981(18) 0.6403(3) 0.0222(14) Uani 1 1 d . . . . .
N12 N 0.2505(3) 0.48521(9) 0.41890(16) 0.0168(7) Uani 1 1 d . . . . .
H12R H 0.224709 0.505860 0.400163 0.020 Uiso 1 1 calc R U . . .
H12S H 0.284646 0.491472 0.456916 0.020 Uiso 1 1 calc R U . . .
C85 C 0.9114(6) 0.90328(19) 0.2342(3) 0.0280(14) Uani 1 1 d . . . . .
H85A H 0.870644 0.925131 0.221675 0.042 Uiso 1 1 calc R U . . .
H85B H 0.899861 0.895853 0.274617 0.042 Uiso 1 1 calc R U . . .
H85C H 0.887812 0.884165 0.204608 0.042 Uiso 1 1 calc R U . . .
C21 C 0.8668(4) 0.25168(14) 0.3520(2) 0.0262(10) Uani 1 1 d . . . . .
H21A H 0.855444 0.241119 0.311066 0.039 Uiso 1 1 calc R U . . .
H21B H 0.869533 0.277848 0.348786 0.039 Uiso 1 1 calc R U . . .
H21C H 0.808166 0.244876 0.372261 0.039 Uiso 1 1 calc R U . . .
C168 C 0.6533(5) 0.41388(17) 0.0604(3) 0.0202(13) Uani 1 1 d . . . . .
C42 C 0.6137(5) 0.13666(17) 0.5794(3) 0.0166(12) Uani 1 1 d . . . . .
H42A H 0.591036 0.120443 0.609640 0.020 Uiso 1 1 calc R U . . .
H42B H 0.567216 0.158062 0.575272 0.020 Uiso 1 1 calc R U . . .
C132 C 1.2392(5) 0.35221(16) 0.3143(3) 0.0159(12) Uani 1 1 d . . . . .
C160 C 0.2164(6) 0.68786(17) 0.2093(3) 0.0228(14) Uani 1 1 d . . . . .
H16C H 0.138959 0.688897 0.196878 0.034 Uiso 1 1 calc R U . . .
H16D H 0.248250 0.708742 0.193092 0.034 Uiso 1 1 calc R U . . .
H16E H 0.235499 0.687901 0.254011 0.034 Uiso 1 1 calc R U . . .
C72 C 0.4291(6) 0.74424(19) 0.1220(3) 0.0270(13) Uani 1 1 d . . . . .
H72A H 0.411079 0.750057 0.161656 0.040 Uiso 1 1 calc R U . . .
H72B H 0.441676 0.718415 0.119707 0.040 Uiso 1 1 calc R U . . .
H72C H 0.370232 0.751210 0.089307 0.040 Uiso 1 1 calc R U . . .
C140 C 0.8120(5) 0.45537(15) 0.3915(3) 0.0158(12) Uani 1 1 d . . . . .
H14A H 0.738412 0.448764 0.372366 0.019 Uiso 1 1 calc R U . . .
H14B H 0.830183 0.477853 0.372288 0.019 Uiso 1 1 calc R U . . .
C127 C 1.0604(5) 0.38843(15) 0.3157(3) 0.0162(12) Uani 1 1 d . . . . .
C79 C 1.1162(5) 0.95409(18) 0.1686(3) 0.0186(12) Uani 1 1 d . . . . .
H79 H 1.138201 0.968006 0.204353 0.022 Uiso 1 1 calc R U . . .
C129 C 1.0546(5) 0.33375(16) 0.2518(3) 0.0176(12) Uani 1 1 d . . . . .
H129 H 1.089627 0.313976 0.237491 0.021 Uiso 1 1 calc R U . . .
C15 C 0.9055(5) 0.17181(16) 0.3995(3) 0.0141(11) Uani 1 1 d . . . . .
C34 C 0.3507(5) 0.21127(17) 0.4938(3) 0.0203(12) Uani 1 1 d . . . . .
H34A H 0.279134 0.213191 0.469034 0.030 Uiso 1 1 calc R U . . .
H34B H 0.347602 0.198010 0.531323 0.030 Uiso 1 1 calc R U . . .
H34C H 0.396987 0.198541 0.470554 0.030 Uiso 1 1 calc R U . . .
C101 C 1.1085(5) 0.36876(16) 0.5124(3) 0.0156(12) Uani 1 1 d . . . . .
H10G H 1.152102 0.366838 0.480361 0.019 Uiso 1 1 calc R U . . .
H10H H 1.085278 0.344219 0.520644 0.019 Uiso 1 1 calc R U . . .
C39 C 0.8798(5) 0.11552(16) 0.5219(3) 0.0168(12) Uani 1 1 d . . . . .
H39A H 0.949163 0.109744 0.510699 0.020 Uiso 1 1 calc R U . . .
H39B H 0.867539 0.098117 0.553313 0.020 Uiso 1 1 calc R U . . .
C171 C 0.4098(5) 0.4535(2) 0.1968(3) 0.0261(14) Uani 1 1 d . . . . .
H17C H 0.391173 0.477701 0.181367 0.039 Uiso 1 1 calc R U . . .
H17D H 0.392994 0.451016 0.237732 0.039 Uiso 1 1 calc R U . . .
H17E H 0.369048 0.435853 0.169392 0.039 Uiso 1 1 calc R U . . .
C166 C 0.5611(5) 0.44590(15) 0.1352(3) 0.0141(11) Uani 1 1 d . . . . .
C188 C 0.6794(5) 0.54219(16) 0.0403(3) 0.0169(12) Uani 1 1 d . . . . .
H18C H 0.716778 0.561484 0.022272 0.020 Uiso 1 1 calc R U . . .
H18D H 0.716319 0.519350 0.035437 0.020 Uiso 1 1 calc R U . . .
C1 C 0.4803(4) 0.11244(16) 0.4957(3) 0.0135(11) Uani 1 1 d . . . . .
H1A H 0.449552 0.101279 0.528715 0.016 Uiso 1 1 calc R U . . .
H1B H 0.446637 0.136232 0.487002 0.016 Uiso 1 1 calc R U . . .
C141 C 0.8509(5) 0.38989(17) 0.4012(3) 0.0182(13) Uani 1 1 d . . . . .
H14C H 0.797171 0.393924 0.427056 0.022 Uiso 1 1 calc R U . . .
H14D H 0.817066 0.375685 0.365213 0.022 Uiso 1 1 calc R U . . .
C100 C 1.0850(5) 0.78760(17) 0.1910(3) 0.0247(12) Uani 1 1 d . . . . .
H10A H 1.096477 0.763179 0.177429 0.037 Uiso 1 1 calc R U . . .
H10B H 1.133522 0.792331 0.229745 0.037 Uiso 1 1 calc R U . . .
H10C H 1.098707 0.804768 0.160173 0.037 Uiso 1 1 calc R U . . .
C30 C 0.6154(5) 0.26598(16) 0.6565(3) 0.0175(11) Uani 1 1 d . . . . .
C40 C 0.8851(5) 0.15405(15) 0.5494(3) 0.0171(12) Uani 1 1 d . . . . .
H40A H 0.931706 0.153767 0.590265 0.021 Uiso 1 1 calc R U . . .
H40B H 0.917291 0.170432 0.523092 0.021 Uiso 1 1 calc R U . . .
C146 C 0.5807(6) 0.5352(2) 0.3876(3) 0.0268(14) Uani 1 1 d . . . . .
H146 H 0.651173 0.537827 0.409755 0.032 Uiso 1 1 calc R U . . .
C176 C 0.3186(5) 0.62147(17) -0.0736(3) 0.0159(12) Uani 1 1 d . . . . .
C110 C 1.2354(6) 0.49585(19) 0.6384(4) 0.0331(16) Uani 1 1 d . . . . .
H11G H 1.197393 0.489671 0.671273 0.050 Uiso 1 1 calc R U . . .
H11H H 1.187050 0.493649 0.598947 0.050 Uiso 1 1 calc R U . . .
H11I H 1.261405 0.520551 0.643920 0.050 Uiso 1 1 calc R U . . .
C46 C 0.5858(6) 0.30192(15) 0.1928(3) 0.0319(13) Uani 1 1 d . . . . .
H46 H 0.592615 0.327168 0.189923 0.038 Uiso 1 1 calc R U . . .
C177 C 0.2802(5) 0.58463(15) -0.0760(3) 0.0144(12) Uani 1 1 d . . . . .
C164 C 0.5672(5) 0.47258(15) 0.0328(3) 0.0143(11) Uani 1 1 d . . . . .
C52 C 0.8029(5) 0.77753(15) -0.0886(3) 0.0145(11) Uani 1 1 d . . . . .
C161 C 0.2267(5) 0.65327(17) 0.1129(3) 0.0184(13) Uani 1 1 d . . . . .
H16F H 0.245752 0.630597 0.095521 0.028 Uiso 1 1 calc R U . . .
H16G H 0.263613 0.673061 0.096857 0.028 Uiso 1 1 calc R U . . .
H16H H 0.149752 0.656934 0.101662 0.028 Uiso 1 1 calc R U . . .
C111 C 1.4080(7) 0.47502(18) 0.7039(3) 0.0324(17) Uani 1 1 d . . . . .
H11J H 1.430561 0.500131 0.708490 0.049 Uiso 1 1 calc R U . . .
H11K H 1.470554 0.459629 0.705864 0.049 Uiso 1 1 calc R U . . .
H11L H 1.370568 0.468547 0.736792 0.049 Uiso 1 1 calc R U . . .
C123 C 0.9401(6) 0.59501(17) 0.2663(3) 0.0218(13) Uani 1 1 d . . . . .
H12G H 0.982631 0.614131 0.289118 0.033 Uiso 1 1 calc R U . . .
H12H H 0.864422 0.600779 0.262129 0.033 Uiso 1 1 calc R U . . .
H12I H 0.958271 0.592842 0.225724 0.033 Uiso 1 1 calc R U . . .
C179 C 0.1820(5) 0.60019(17) -0.1799(3) 0.0189(12) Uani 1 1 d . . . . .
H179 H 0.136218 0.592992 -0.216444 0.023 Uiso 1 1 calc R U . . .
C49 C 0.5592(7) 0.22818(17) 0.2026(3) 0.0318(14) Uani 1 1 d . . . . .
H49 H 0.547836 0.203111 0.204896 0.038 Uiso 1 1 calc R U . . .
C77 C 1.0194(5) 0.90142(15) 0.1186(3) 0.0126(11) Uani 1 1 d . . . . .
C63 C 0.6656(5) 0.89651(16) 0.0954(3) 0.0163(12) Uani 1 1 d . . . . .
H63A H 0.634959 0.920846 0.095937 0.020 Uiso 1 1 calc R U . . .
H63B H 0.725362 0.894811 0.130625 0.020 Uiso 1 1 calc R U . . .
C89 C 0.7767(5) 0.92491(15) 0.0320(3) 0.0156(11) Uani 1 1 d . . . . .
H89A H 0.826212 0.928770 0.071299 0.019 Uiso 1 1 calc R U . . .
H89B H 0.730074 0.946217 0.024091 0.019 Uiso 1 1 calc R U . . .
C9 C 0.4170(6) 0.12911(18) 0.2466(3) 0.0244(13) Uani 1 1 d . . . . .
H9A H 0.440894 0.138544 0.210438 0.037 Uiso 1 1 calc R U . . .
H9B H 0.436442 0.145954 0.280587 0.037 Uiso 1 1 calc R U . . .
H9C H 0.339710 0.126029 0.237574 0.037 Uiso 1 1 calc R U . . .
C69 C 0.4827(6) 0.88269(18) 0.1195(3) 0.0230(14) Uani 1 1 d . . . . .
H69 H 0.471963 0.907820 0.121150 0.028 Uiso 1 1 calc R U . . .
C118 C 0.8436(5) 0.59151(15) 0.4415(3) 0.0154(11) Uani 1 1 d . . . . .
C2 C 0.4525(5) 0.08919(15) 0.4384(3) 0.0133(11) Uani 1 1 d . . . . .
N16 N 0.2568(3) 0.52812(10) 0.10353(18) 0.0218(8) Uani 1 1 d . . . . .
H16I H 0.279547 0.505437 0.113416 0.026 Uiso 1 1 calc R U . . .
H16J H 0.255624 0.539171 0.139695 0.026 Uiso 1 1 calc R U . . .
C142 C 0.9441(5) 0.36852(15) 0.4375(3) 0.0155(12) Uani 1 1 d . . . . .
H14E H 0.916051 0.347369 0.456118 0.019 Uiso 1 1 calc R U . . .
H14F H 0.989561 0.359771 0.409291 0.019 Uiso 1 1 calc R U . . .
C121 C 1.0840(5) 0.55049(18) 0.3041(3) 0.0209(13) Uani 1 1 d . . . . .
H12J H 1.127296 0.567796 0.331071 0.031 Uiso 1 1 calc R U . . .
H12K H 1.100317 0.552299 0.262997 0.031 Uiso 1 1 calc R U . . .
H12L H 1.100013 0.526193 0.319896 0.031 Uiso 1 1 calc R U . . .
C106 C 1.2839(6) 0.36799(17) 0.6733(3) 0.0198(13) Uani 1 1 d . . . . .
C44 C 0.5604(4) 0.24904(13) 0.2550(3) 0.0184(10) Uani 1 1 d . . . . .
C17 C 1.0772(5) 0.18103(19) 0.3683(3) 0.0225(14) Uani 1 1 d . . . . .
H17 H 1.129046 0.196887 0.358042 0.027 Uiso 1 1 calc R U . . .
C84 C 1.0689(7) 0.93921(19) 0.2880(3) 0.0289(16) Uani 1 1 d . . . . .
H84A H 1.145280 0.943577 0.291926 0.043 Uiso 1 1 calc R U . . .
H84B H 1.054203 0.930278 0.326929 0.043 Uiso 1 1 calc R U . . .
H84C H 1.029969 0.961618 0.277264 0.043 Uiso 1 1 calc R U . . .
C128 C 1.1151(5) 0.35779(16) 0.2938(3) 0.0156(12) Uani 1 1 d . . . . .
C125 C 0.8926(5) 0.42560(15) 0.3124(3) 0.0135(11) Uani 1 1 d . . . . .
H12M H 0.929945 0.447472 0.302681 0.016 Uiso 1 1 calc R U . . .
H12N H 0.819546 0.426339 0.288014 0.016 Uiso 1 1 calc R U . . .
C8 C 0.4723(6) 0.09152(17) 0.2647(3) 0.0191(13) Uani 1 1 d . . . . .
C167 C 0.6207(5) 0.41649(16) 0.1178(3) 0.0158(11) Uani 1 1 d . . . . .
H167 H 0.639675 0.397596 0.146259 0.019 Uiso 1 1 calc R U . . .
C149 C 0.3731(5) 0.52718(17) 0.3228(3) 0.0222(12) Uani 1 1 d . . . . .
H149 H 0.302559 0.524633 0.300719 0.027 Uiso 1 1 calc R U . . .
C105 C 1.3194(5) 0.40447(17) 0.6772(3) 0.0208(13) Uani 1 1 d . . . . .
H105 H 1.366449 0.411788 0.713219 0.025 Uiso 1 1 calc R U . . .
C53 C 0.9033(5) 0.77678(15) -0.0470(3) 0.0137(11) Uani 1 1 d . . . . .
C04B C 0.6843(5) 0.31902(16) 0.5265(3) 0.0345(12) Uani 1 1 d . . . . .
H04B H 0.708505 0.309517 0.566201 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6254(6) 0.28697(19) 0.7169(3) 0.0275(13) Uani 1 1 d . . . . .
H36A H 0.678189 0.275348 0.748370 0.041 Uiso 1 1 calc R U . . .
H36B H 0.556433 0.287313 0.729838 0.041 Uiso 1 1 calc R U . . .
H36C H 0.647825 0.311598 0.710768 0.041 Uiso 1 1 calc R U . . .
C20 C 0.9738(5) 0.23768(17) 0.3901(3) 0.0188(12) Uani 1 1 d . . . . .
C50 C 0.4238(5) 0.22308(16) 0.3128(3) 0.0241(12) Uani 1 1 d . . . . .
H50A H 0.381960 0.245237 0.308092 0.036 Uiso 1 1 calc R U . . .
H50B H 0.415006 0.210923 0.350473 0.036 Uiso 1 1 calc R U . . .
H50C H 0.399182 0.207331 0.277816 0.036 Uiso 1 1 calc R U . . .
C172 C 0.5607(6) 0.41127(17) 0.2373(3) 0.0218(13) Uani 1 1 d . . . . .
H17F H 0.541771 0.413643 0.277671 0.033 Uiso 1 1 calc R U . . .
H17G H 0.637103 0.406672 0.241956 0.033 Uiso 1 1 calc R U . . .
H17H H 0.521055 0.391270 0.215334 0.033 Uiso 1 1 calc R U . . .
C144 C 0.4109(4) 0.50277(15) 0.3706(2) 0.0174(10) Uani 1 1 d . . . . .
C183 C 0.1101(8) 0.5227(2) -0.0923(4) 0.041(2) Uani 1 1 d . . . . .
H18E H 0.159088 0.522066 -0.052876 0.062 Uiso 1 1 calc R U . . .
H18F H 0.079269 0.498859 -0.101685 0.062 Uiso 1 1 calc R U . . .
H18G H 0.053209 0.539989 -0.090434 0.062 Uiso 1 1 calc R U . . .
C113 C 0.9625(5) 0.50386(16) 0.5159(3) 0.0172(12) Uani 1 1 d . . . . .
H11M H 0.929954 0.509459 0.551675 0.021 Uiso 1 1 calc R U . . .
H11N H 1.040584 0.505001 0.529379 0.021 Uiso 1 1 calc R U . . .
N4 N 0.6098(2) 0.19965(8) 0.33597(14) 0.0169(5) Uani 1 1 d . . . . .
H4A H 0.673379 0.204804 0.325624 0.020 Uiso 1 1 calc R U . . .
H4B H 0.580579 0.182223 0.309600 0.020 Uiso 1 1 calc R U . . .
C120 C 0.9638(5) 0.55872(16) 0.3014(3) 0.0162(12) Uani 1 1 d . . . . .
C7 C 0.3881(5) 0.05775(15) 0.4399(3) 0.0162(12) Uani 1 1 d . . . . .
H7 H 0.368371 0.050771 0.477173 0.019 Uiso 1 1 calc R U . . .
C86 C 1.2132(7) 0.9999(2) 0.1122(4) 0.0350(19) Uani 1 1 d . . . . .
H86A H 1.288351 0.993446 0.116264 0.052 Uiso 1 1 calc R U . . .
H86B H 1.204259 1.015742 0.145968 0.052 Uiso 1 1 calc R U . . .
H86C H 1.189628 1.012405 0.073324 0.052 Uiso 1 1 calc R U . . .
C64 C 0.5795(5) 0.86896(17) 0.1050(3) 0.0159(11) Uani 1 1 d . . . . .
C162 C 0.6119(6) 0.69403(19) 0.3186(3) 0.0303(15) Uani 1 1 d . . . . .
H16K H 0.685928 0.686202 0.330533 0.045 Uiso 1 1 calc R U . . .
H16L H 0.578568 0.694715 0.354636 0.045 Uiso 1 1 calc R U . . .
H16M H 0.609914 0.718007 0.300432 0.045 Uiso 1 1 calc R U . . .
C124 C 0.7866(6) 0.62507(18) 0.4592(4) 0.0270(15) Uani 1 1 d . . . . .
H12O H 0.742539 0.618528 0.488989 0.040 Uiso 1 1 calc R U . . .
H12P H 0.741462 0.635151 0.422728 0.040 Uiso 1 1 calc R U . . .
H12Q H 0.839413 0.642921 0.477213 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7896(5) 0.20891(15) 0.5702(3) 0.0164(12) Uani 1 1 d . . . . .
H25A H 0.849802 0.212151 0.604821 0.020 Uiso 1 1 calc R U . . .
H25B H 0.808207 0.221360 0.534480 0.020 Uiso 1 1 calc R U . . .
C157 C 0.6050(5) 0.63842(17) 0.2497(3) 0.0167(12) Uani 1 1 d . . . . .
H157 H 0.679099 0.635424 0.264106 0.020 Uiso 1 1 calc R U . . .
C119 C 0.8695(5) 0.56234(17) 0.4828(3) 0.0165(12) Uani 1 1 d . . . . .
H119 H 0.846699 0.562640 0.520953 0.020 Uiso 1 1 calc R U . . .
C67 C 0.4217(5) 0.82225(17) 0.1283(3) 0.0189(13) Uani 1 1 d . . . . .
H67 H 0.367357 0.806358 0.135386 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4285(7) 0.0646(2) 0.2120(3) 0.0335(18) Uani 1 1 d . . . . .
H11A H 0.350925 0.063378 0.206469 0.050 Uiso 1 1 calc R U . . .
H11B H 0.458674 0.040742 0.222457 0.050 Uiso 1 1 calc R U . . .
H11C H 0.448737 0.072764 0.173974 0.050 Uiso 1 1 calc R U . . .
C136 C 0.8815(6) 0.3100(2) 0.1855(4) 0.0328(16) Uani 1 1 d . . . . .
H13L H 0.840036 0.294462 0.207640 0.049 Uiso 1 1 calc R U . . .
H13M H 0.932432 0.295484 0.168369 0.049 Uiso 1 1 calc R U . . .
H13N H 0.833524 0.322262 0.152416 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2863(6) 0.00340(19) 0.3886(4) 0.0297(17) Uani 1 1 d . . . . .
H12A H 0.219853 0.005769 0.358837 0.045 Uiso 1 1 calc R U . . .
H12B H 0.270190 0.000385 0.429564 0.045 Uiso 1 1 calc R U . . .
H12C H 0.325625 -0.017549 0.378381 0.045 Uiso 1 1 calc R U . . .
C174 C 0.7131(6) 0.38041(19) 0.0442(4) 0.0293(15) Uani 1 1 d . . . . .
H17I H 0.782281 0.378819 0.071636 0.044 Uiso 1 1 calc R U . . .
H17J H 0.723571 0.382238 0.001885 0.044 Uiso 1 1 calc R U . . .
H17K H 0.671303 0.358911 0.048724 0.044 Uiso 1 1 calc R U . . .
C194 C 0.0763(5) 0.49928(14) 0.1118(2) 0.0183(10) Uani 1 1 d . . . . .
C133 C 1.2974(6) 0.38421(17) 0.2905(3) 0.0206(13) Uani 1 1 d . . . . .
H13O H 1.284116 0.383765 0.245760 0.031 Uiso 1 1 calc R U . . .
H13P H 1.373910 0.382282 0.306235 0.031 Uiso 1 1 calc R U . . .
H13Q H 1.270806 0.406761 0.304421 0.031 Uiso 1 1 calc R U . . .
C24 C 1.1990(6) 0.1291(2) 0.3456(4) 0.0406(19) Uani 1 1 d . . . . .
H24A H 1.205879 0.139915 0.306451 0.061 Uiso 1 1 calc R U . . .
H24B H 1.195284 0.103008 0.341368 0.061 Uiso 1 1 calc R U . . .
H24C H 1.260664 0.135677 0.376749 0.061 Uiso 1 1 calc R U . . .
C197 C -0.0502(5) 0.45031(17) 0.1664(3) 0.0241(12) Uani 1 1 d . . . . .
H197 H -0.090943 0.433423 0.184068 0.029 Uiso 1 1 calc R U . . .
C83 C 1.0969(6) 0.87632(19) 0.2566(3) 0.0276(14) Uani 1 1 d . . . . .
H83A H 1.080065 0.858246 0.224325 0.041 Uiso 1 1 calc R U . . .
H83B H 1.078416 0.867074 0.294359 0.041 Uiso 1 1 calc R U . . .
H83C H 1.173013 0.881805 0.263461 0.041 Uiso 1 1 calc R U . . .
C31 C 0.7012(5) 0.24539(17) 0.6424(3) 0.0183(12) Uani 1 1 d . . . . .
H31 H 0.765898 0.243954 0.671168 0.022 Uiso 1 1 calc R U . . .
C135 C 1.2783(5) 0.31710(18) 0.2901(3) 0.0220(13) Uani 1 1 d . . . . .
H13R H 1.239359 0.296862 0.303311 0.033 Uiso 1 1 calc R U . . .
H13S H 1.354426 0.314208 0.306202 0.033 Uiso 1 1 calc R U . . .
H13T H 1.265975 0.317830 0.245425 0.033 Uiso 1 1 calc R U . . .
C156 C 0.5513(5) 0.66761(16) 0.2716(3) 0.0188(12) Uani 1 1 d . . . . .
C182 C 0.1723(6) 0.53429(18) -0.1437(3) 0.0232(14) Uani 1 1 d . . . . .
C47 C 0.5886(6) 0.2802(2) 0.1421(3) 0.0283(13) Uani 1 1 d . . . . .
H47 H 0.599941 0.290513 0.104985 0.034 Uiso 1 1 calc R U . . .
C195 C -0.0321(5) 0.49379(17) 0.0858(3) 0.0221(11) Uani 1 1 d . . . . .
H195 H -0.062360 0.506245 0.049542 0.027 Uiso 1 1 calc R U . . .
C145 C 0.5164(5) 0.50727(17) 0.4029(3) 0.0221(12) Uani 1 1 d . . . . .
H145 H 0.544122 0.491316 0.435133 0.027 Uiso 1 1 calc R U . . .
C189 C 0.5487(5) 0.56307(17) -0.0510(3) 0.0178(12) Uani 1 1 d . . . . .
H18H H 0.478874 0.557006 -0.076413 0.021 Uiso 1 1 calc R U . . .
H18I H 0.604015 0.557429 -0.075135 0.021 Uiso 1 1 calc R U . . .
C62 C 0.8569(6) 0.71450(18) -0.2190(3) 0.0256(13) Uani 1 1 d . . . . .
H62A H 0.808788 0.694589 -0.214934 0.038 Uiso 1 1 calc R U . . .
H62B H 0.925511 0.704976 -0.224866 0.038 Uiso 1 1 calc R U . . .
H62C H 0.825946 0.729227 -0.254271 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4166(6) 0.26954(17) 0.4522(3) 0.0206(12) Uani 1 1 d . . . . .
H33A H 0.440192 0.294113 0.462749 0.031 Uiso 1 1 calc R U . . .
H33B H 0.350764 0.270106 0.421604 0.031 Uiso 1 1 calc R U . . .
H33C H 0.471680 0.256826 0.435467 0.031 Uiso 1 1 calc R U . . .
C56 C 0.8731(5) 0.73754(17) -0.1609(3) 0.0188(12) Uani 1 1 d . . . . .
C43 C 0.5428(3) 0.23218(10) 0.31594(16) 0.0179(6) Uani 1 1 d . . . . .
H43 H 0.562278 0.250797 0.348392 0.022 Uiso 1 1 calc R U . . .
C199 C 0.1200(5) 0.48083(17) 0.1661(3) 0.0232(12) Uani 1 1 d . . . . .
H199 H 0.191943 0.484773 0.184913 0.028 Uiso 1 1 calc R U . . .
C147 C 0.5426(6) 0.55892(17) 0.3407(3) 0.0256(12) Uani 1 1 d . . . . .
H147 H 0.586887 0.577642 0.331073 0.031 Uiso 1 1 calc R U . . .
C29 C 0.5196(5) 0.26613(16) 0.6137(3) 0.0164(11) Uani 1 1 d . . . . .
H29 H 0.461850 0.279441 0.623395 0.020 Uiso 1 1 calc R U . . .
C32 C 0.3964(4) 0.24982(16) 0.5104(3) 0.0158(11) Uani 1 1 d . . . . .
C200 C 0.0914(5) 0.56135(17) 0.0616(3) 0.0300(13) Uani 1 1 d . . . . .
H20A H 0.088312 0.573777 0.099908 0.045 Uiso 1 1 calc R U . . .
H20B H 0.019402 0.558695 0.037670 0.045 Uiso 1 1 calc R U . . .
H20C H 0.134702 0.575313 0.038171 0.045 Uiso 1 1 calc R U . . .
C05Q C 0.7181(5) 0.30329(15) 0.4758(4) 0.0397(14) Uani 1 1 d . . . . .
H05Q H 0.765749 0.283570 0.481385 0.048 Uiso 1 1 calc R U . . .
C109 C 1.3942(7) 0.4808(2) 0.5904(3) 0.0339(18) Uani 1 1 d . . . . .
H10I H 1.350396 0.476490 0.550023 0.051 Uiso 1 1 calc R U . . .
H10J H 1.459393 0.466489 0.594791 0.051 Uiso 1 1 calc R U . . .
H10K H 1.412541 0.506252 0.594704 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3540(5) 0.03725(16) 0.3871(3) 0.0180(12) Uani 1 1 d . . . . .
C45 C 0.5729(5) 0.28603(14) 0.2486(3) 0.0269(11) Uani 1 1 d . . . . .
H45 H 0.572736 0.301023 0.282924 0.032 Uiso 1 1 calc R U . . .
C150 C 0.3972(5) 0.44103(16) 0.4212(3) 0.0258(12) Uani 1 1 d . . . . .
H15F H 0.451635 0.432209 0.399326 0.039 Uiso 1 1 calc R U . . .
H15G H 0.347572 0.421604 0.425294 0.039 Uiso 1 1 calc R U . . .
H15H H 0.431261 0.449410 0.461839 0.039 Uiso 1 1 calc R U . . .
C05W C 0.6153(4) 0.34848(15) 0.5188(3) 0.0267(11) Uani 1 1 d . . . . .
C48 C 0.5744(7) 0.24309(19) 0.1464(3) 0.0367(17) Uani 1 1 d . . . . .
H48 H 0.575047 0.228107 0.112085 0.044 Uiso 1 1 calc R U . . .
N8 N 0.8954(2) 0.78698(9) 0.13935(14) 0.0195(6) Uani 1 1 d . . . . .
H8A H 0.833516 0.778357 0.147945 0.023 Uiso 1 1 calc R U . . .
H8B H 0.923599 0.768977 0.120086 0.023 Uiso 1 1 calc R U . . .
C16 C 0.9858(5) 0.19598(17) 0.3860(3) 0.0167(12) Uani 1 1 d . . . . .
C10 C 0.5950(5) 0.09399(18) 0.2666(3) 0.0222(12) Uani 1 1 d . . . . .
H10D H 0.607982 0.099650 0.225712 0.033 Uiso 1 1 calc R U . . .
H10E H 0.628297 0.070993 0.280056 0.033 Uiso 1 1 calc R U . . .
H10F H 0.625399 0.112873 0.295146 0.033 Uiso 1 1 calc R U . . .
C61 C 1.1501(6) 0.79340(18) -0.0023(3) 0.0252(13) Uani 1 1 d . . . . .
H61A H 1.158535 0.806024 -0.039593 0.038 Uiso 1 1 calc R U . . .
H61B H 1.219492 0.791126 0.024841 0.038 Uiso 1 1 calc R U . . .
H61C H 1.101824 0.806944 0.018472 0.038 Uiso 1 1 calc R U . . .
C173 C 0.5961(6) 0.47779(18) 0.2372(3) 0.0261(15) Uani 1 1 d . . . . .
H17L H 0.579521 0.500531 0.215560 0.039 Uiso 1 1 calc R U . . .
H17M H 0.672359 0.472874 0.241867 0.039 Uiso 1 1 calc R U . . .
H17N H 0.576847 0.479349 0.277647 0.039 Uiso 1 1 calc R U . . .
C063 C 0.8769(5) 0.64819(15) -0.0188(3) 0.054(2) Uani 1 1 d DG . . . .
C06T C 0.8095(6) 0.67803(18) -0.0367(3) 0.081(3) Uani 1 1 d G . . . .
H06T H 0.785730 0.683106 -0.078778 0.097 Uiso 1 1 calc R U . . .
C05S C 0.7778(5) 0.70028(14) 0.0082(4) 0.084(4) Uani 1 1 d G . . . .
H05S H 0.732745 0.720241 -0.003751 0.101 Uiso 1 1 calc R U . . .
C04R C 0.8134(5) 0.69269(15) 0.0711(3) 0.063(3) Uani 1 1 d G . . . .
H04R H 0.792146 0.707579 0.101191 0.076 Uiso 1 1 calc R U . . .
C054 C 0.8807(5) 0.66286(17) 0.0890(2) 0.060(3) Uani 1 1 d G . . . .
H054 H 0.904531 0.657781 0.131106 0.072 Uiso 1 1 calc R U . . .
C05N C 0.9125(5) 0.64061(14) 0.0441(3) 0.062(3) Uani 1 1 d G . . . .
H05N H 0.957516 0.620645 0.056079 0.074 Uiso 1 1 calc R U . . .
C94 C 0.9454(4) 0.76612(13) 0.2513(3) 0.0215(11) Uani 1 1 d . . . . .
C93 C 0.9688(3) 0.79156(10) 0.20012(16) 0.0184(7) Uani 1 1 d . . . . .
H93 H 0.960072 0.816700 0.213983 0.022 Uiso 1 1 calc R U . . .
C22 C 0.9801(4) 0.24776(15) 0.4595(3) 0.0286(11) Uani 1 1 d . . . . .
H22A H 0.921997 0.236006 0.474831 0.043 Uiso 1 1 calc R U . . .
H22B H 0.973965 0.273802 0.463407 0.043 Uiso 1 1 calc R U . . .
H22C H 1.048347 0.239734 0.483256 0.043 Uiso 1 1 calc R U . . .
C067 C 0.5812(4) 0.36113(14) 0.4606(3) 0.0276(12) Uani 1 1 d . . . . .
H067 H 0.534331 0.381069 0.454488 0.033 Uiso 1 1 calc R U . . .
C068 C 0.6138(5) 0.34528(16) 0.4096(3) 0.0342(16) Uani 1 1 d . . . . .
H068 H 0.588501 0.354492 0.369803 0.041 Uiso 1 1 calc R U . . .
C74 C 0.3015(7) 0.8730(2) 0.1485(5) 0.047(2) Uani 1 1 d . . . . .
H74A H 0.315673 0.880311 0.191501 0.071 Uiso 1 1 calc R U . . .
H74B H 0.247202 0.854195 0.142285 0.071 Uiso 1 1 calc R U . . .
H74C H 0.276229 0.893702 0.122797 0.071 Uiso 1 1 calc R U . . .
C143 C 0.3363(3) 0.47227(9) 0.38525(17) 0.0175(6) Uani 1 1 d . . . . .
H143 H 0.299162 0.462295 0.345240 0.021 Uiso 1 1 calc R U . . .
C193 C 0.1422(3) 0.52354(10) 0.07587(18) 0.0206(7) Uani 1 1 d . . . . .
H193 H 0.140206 0.511596 0.035510 0.025 Uiso 1 1 calc R U . . .
C178 C 0.2120(5) 0.57359(16) -0.1329(3) 0.0176(12) Uani 1 1 d . . . . .
C23 C 1.0644(6) 0.25885(19) 0.3674(3) 0.0277(14) Uani 1 1 d . . . . .
H23A H 1.133230 0.252050 0.391971 0.042 Uiso 1 1 calc R U . . .
H23B H 1.053175 0.284638 0.371624 0.042 Uiso 1 1 calc R U . . .
H23C H 1.063496 0.253111 0.324441 0.042 Uiso 1 1 calc R U . . .
C73 C 0.5631(6) 0.75273(16) 0.0539(3) 0.0453(17) Uani 1 1 d . . . . .
H73A H 0.510725 0.761675 0.019363 0.068 Uiso 1 1 calc R U . . .
H73B H 0.564613 0.726478 0.052715 0.068 Uiso 1 1 calc R U . . .
H73C H 0.633549 0.762124 0.051253 0.068 Uiso 1 1 calc R U . . .
C184 C 0.0961(8) 0.5284(2) -0.2059(4) 0.046(2) Uani 1 1 d . . . . .
H18J H 0.073580 0.503268 -0.209455 0.070 Uiso 1 1 calc R U . . .
H18K H 0.133182 0.534354 -0.239240 0.070 Uiso 1 1 calc R U . . .
H18L H 0.033674 0.543859 -0.208259 0.070 Uiso 1 1 calc R U . . .
C18 C 1.0953(6) 0.14324(18) 0.3650(3) 0.0222(13) Uani 1 1 d . . . . .
C196 C -0.0967(5) 0.46986(18) 0.1130(3) 0.0229(12) Uani 1 1 d . . . . .
H196 H -0.169767 0.466983 0.095716 0.027 Uiso 1 1 calc R U . . .
C186 C 0.1782(6) 0.66284(19) -0.2271(3) 0.0306(16) Uani 1 1 d . . . . .
H18M H 0.159928 0.685652 -0.209841 0.046 Uiso 1 1 calc R U . . .
H18N H 0.115456 0.653216 -0.254338 0.046 Uiso 1 1 calc R U . . .
H18O H 0.235145 0.666735 -0.250133 0.046 Uiso 1 1 calc R U . . .
C06J C 0.6812(5) 0.31688(17) 0.4174(3) 0.0354(13) Uani 1 1 d . . . . .
H06J H 0.703184 0.306276 0.383182 0.043 Uiso 1 1 calc R U . . .
C198 C 0.0571(5) 0.45658(17) 0.1924(3) 0.0263(13) Uani 1 1 d . . . . .
H198 H 0.087986 0.444160 0.228566 0.032 Uiso 1 1 calc R U . . .
C60 C 1.1876(5) 0.7337(2) -0.0475(3) 0.0281(14) Uani 1 1 d . . . . .
H60A H 1.164714 0.708778 -0.054904 0.042 Uiso 1 1 calc R U . . .
H60B H 1.255963 0.734311 -0.019070 0.042 Uiso 1 1 calc R U . . .
H60C H 1.195377 0.744904 -0.086179 0.042 Uiso 1 1 calc R U . . .
C185 C 0.2705(7) 0.50911(19) -0.1435(4) 0.0388(18) Uani 1 1 d . . . . .
H18P H 0.315742 0.509224 -0.102832 0.058 Uiso 1 1 calc R U . . .
H18Q H 0.311356 0.517731 -0.173593 0.058 Uiso 1 1 calc R U . . .
H18R H 0.245739 0.484644 -0.153976 0.058 Uiso 1 1 calc R U . . .
C97 C 0.9097(7) 0.7207(2) 0.3476(4) 0.046(2) Uani 1 1 d . . . . .
H97 H 0.898553 0.705434 0.379856 0.055 Uiso 1 1 calc R U . . .
C99 C 0.9327(6) 0.72892(17) 0.2420(3) 0.0392(15) Uani 1 1 d . . . . .
H99 H 0.937687 0.718765 0.203587 0.047 Uiso 1 1 calc R U . . .
C96 C 0.9234(7) 0.7573(3) 0.3570(4) 0.046(2) Uani 1 1 d . . . . .
H96 H 0.921679 0.766918 0.396227 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5030(5) 0.24756(14) 0.5563(3) 0.0125(10) Uani 1 1 d . . . . .
C06S C 0.9142(11) 0.6265(3) -0.0682(5) 0.122(5) Uani 1 1 d D . . . .
H06S H 0.958606 0.610057 -0.038310 0.147 Uiso 1 1 calc DR U . A 2
C71 C 0.6212(4) 0.75417(15) 0.1713(3) 0.0345(13) Uani 1 1 d . . . . .
H71A H 0.685409 0.768410 0.171294 0.052 Uiso 1 1 calc R U . . .
H71B H 0.637866 0.728656 0.168590 0.052 Uiso 1 1 calc R U . . .
H71C H 0.594892 0.758633 0.209166 0.052 Uiso 1 1 calc R U . . .
C190 C 0.5515(5) 0.60374(17) -0.0375(3) 0.0181(12) Uani 1 1 d . . . . .
H19E H 0.626334 0.611328 -0.024198 0.022 Uiso 1 1 calc R U . . .
H19F H 0.522316 0.616805 -0.075671 0.022 Uiso 1 1 calc R U . . .
C070 C 0.5773(5) 0.36571(16) 0.5753(3) 0.0431(13) Uani 1 1 d . . . . .
H070 H 0.580265 0.346952 0.607668 0.052 Uiso 1 1 calc R U . . .
C95 C 0.9399(6) 0.78039(19) 0.3096(3) 0.0319(14) Uani 1 1 d . . . . .
H95 H 0.947261 0.805426 0.316744 0.038 Uiso 1 1 calc R U . . .
C98 C 0.9124(7) 0.7066(2) 0.2902(4) 0.050(2) Uani 1 1 d . . . . .
H98 H 0.900603 0.681717 0.283051 0.061 Uiso 1 1 calc R U . . .
N17 N 0.4657(4) 0.37748(16) 0.5565(2) 0.0496(12) Uani 1 1 d . . . . .
H17O H 0.448454 0.399922 0.561387 0.059 Uiso 1 1 calc R U . . .
H17P H 0.416649 0.362028 0.540408 0.059 Uiso 1 1 calc R U . . .
C201 C 0.6458(7) 0.3961(3) 0.6011(5) 0.091(4) Uani 1 1 d . . . . .
H20D H 0.720098 0.388314 0.610182 0.136 Uiso 1 1 calc R U . . .
H20E H 0.624521 0.404374 0.638803 0.136 Uiso 1 1 calc R U . . .
H20F H 0.637940 0.415791 0.571505 0.136 Uiso 1 1 calc R U . . .
N10A N 0.9948(15) 0.6374(3) -0.0911(9) 0.329(14) Uani 1 1 d D . . B 2
H10L H 1.008526 0.627476 -0.124441 0.395 Uiso 1 1 calc R U . B 2
H10M H 1.035357 0.654792 -0.073257 0.395 Uiso 1 1 calc R U . B 2
C202 C 0.8466(13) 0.5990(5) -0.0945(9) 0.174(8) Uani 1 1 d D . . . .
H20G H 0.854932 0.578171 -0.067154 0.261 Uiso 1 1 calc R U . . .
H20H H 0.864635 0.592120 -0.133735 0.261 Uiso 1 1 calc R U . . .
H20I H 0.772766 0.607297 -0.101055 0.261 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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
O4 Tb2 O6 113.04(16) . . ?
O4 Tb2 N5 74.81(16) . . ?
O4 Tb2 N7 88.77(16) . . ?
O4 Tb2 N6 142.36(16) . . ?
O4 Tb2 O5 114.70(16) . . ?
O4 Tb2 N8 75.90(14) . . ?
O6 Tb2 N5 143.54(16) . . ?
O6 Tb2 N7 76.31(15) . . ?
O6 Tb2 N6 90.68(15) . . ?
O6 Tb2 O5 117.00(16) . . ?
O6 Tb2 N8 84.10(12) . . ?
N5 Tb2 N7 68.13(16) . . ?
N5 Tb2 N6 69.19(16) . . ?
N5 Tb2 N8 131.28(13) . . ?
N7 Tb2 N8 148.08(13) . . ?
N6 Tb2 N7 68.13(16) . . ?
N6 Tb2 N8 137.87(14) . . ?
O5 Tb2 N5 87.71(16) . . ?
O5 Tb2 N7 141.07(15) . . ?
O5 Tb2 N6 75.01(16) . . ?
O5 Tb2 N8 70.55(13) . . ?
O7 Tb3 N11 139.22(16) . . ?
O7 Tb3 O8 120.21(16) . . ?
O7 Tb3 N9 74.31(16) . . ?
O7 Tb3 N10 86.48(17) . . ?
O7 Tb3 N12 77.59(14) . 1_655 ?
N11 Tb3 N12 143.17(14) . 1_655 ?
O9 Tb3 O7 118.04(16) . . ?
O9 Tb3 N11 76.81(16) . . ?
O9 Tb3 O8 109.56(16) . . ?
O9 Tb3 N9 90.59(15) . . ?
O9 Tb3 N10 143.38(16) . . ?
O9 Tb3 N12 85.84(13) . 1_655 ?
O8 Tb3 N11 83.68(15) . . ?
O8 Tb3 N9 140.15(16) . . ?
O8 Tb3 N10 74.73(16) . . ?
O8 Tb3 N12 71.80(14) . 1_655 ?
N9 Tb3 N11 67.46(16) . . ?
N9 Tb3 N12 145.91(14) . 1_655 ?
N10 Tb3 N11 67.40(16) . . ?
N10 Tb3 N9 69.17(16) . . ?
N10 Tb3 N12 128.00(14) . 1_655 ?
O11 Tb4 N14 75.30(16) . . ?
O11 Tb4 N15 141.37(16) . . ?
O11 Tb4 N13 85.62(15) . . ?
O11 Tb4 N16 71.92(14) . . ?
O10 Tb4 O11 109.44(15) . . ?
O10 Tb4 O12 118.52(16) . . ?
O10 Tb4 N14 143.26(16) . . ?
O10 Tb4 N15 91.00(16) . . ?
O10 Tb4 N13 76.19(16) . . ?
O10 Tb4 N16 74.42(14) . . ?
O12 Tb4 O11 118.75(16) . . ?
O12 Tb4 N14 86.66(16) . . ?
O12 Tb4 N15 74.48(16) . . ?
O12 Tb4 N13 139.47(16) . . ?
O12 Tb4 N16 86.17(14) . . ?
N14 Tb4 N15 69.23(16) . . ?
N14 Tb4 N13 67.74(16) . . ?
N14 Tb4 N16 137.59(14) . . ?
N15 Tb4 N13 67.37(16) . . ?
N15 Tb4 N16 146.58(14) . . ?
N13 Tb4 N16 133.91(14) . . ?
O2 Tb1 O1 120.47(16) . . ?
O2 Tb1 N1 139.56(16) . . ?
O2 Tb1 N2 74.67(16) . . ?
O2 Tb1 N3 84.73(16) . . ?
O2 Tb1 N4 71.02(13) . . ?
O1 Tb1 N1 75.06(15) . . ?
O1 Tb1 N2 89.82(16) . . ?
O1 Tb1 N3 141.68(15) . . ?
O1 Tb1 N4 73.05(13) . . ?
O3 Tb1 O2 111.46(16) . . ?
O3 Tb1 O1 114.03(16) . . ?
O3 Tb1 N1 90.89(16) . . ?
O3 Tb1 N2 143.40(16) . . ?
O3 Tb1 N3 76.33(15) . . ?
O3 Tb1 N4 89.52(13) . . ?
N1 Tb1 N4 145.17(13) . . ?
N2 Tb1 N1 67.93(16) . . ?
N2 Tb1 N3 68.19(16) . . ?
N2 Tb1 N4 125.10(14) . . ?
N3 Tb1 N1 67.78(15) . . ?
N3 Tb1 N4 145.26(13) . . ?
C165 O11 Tb4 141.6(4) . . ?
C53 O4 Tb2 144.7(4) . . ?
C15 O2 Tb1 143.7(4) . . ?
H13C C137 H13D 107.8 . . ?
N9 C137 H13C 109.1 . . ?
N9 C137 H13D 109.1 . . ?
N9 C137 C138 112.5(5) . . ?
C138 C137 H13C 109.1 . . ?
C138 C137 H13D 109.1 . . ?
C103 O7 Tb3 143.0(4) . . ?
C77 O6 Tb2 141.3(4) . . ?
C3 O1 Tb1 142.9(4) . . ?
C140 N11 Tb3 105.8(3) . . ?
C140 N11 C141 110.4(5) . . ?
C140 N11 C125 109.9(4) . . ?
C141 N11 Tb3 114.4(4) . . ?
C125 N11 Tb3 104.2(4) . . ?
C125 N11 C141 111.8(5) . . ?
C127 O9 Tb3 139.5(4) . . ?
C153 O10 Tb4 141.3(4) . . ?
C87 N5 Tb2 104.8(3) . . ?
C51 N5 Tb2 107.6(3) . . ?
C51 N5 C87 107.7(4) . . ?
C51 N5 C92 111.3(5) . . ?
C92 N5 Tb2 114.7(3) . . ?
C92 N5 C87 110.5(5) . . ?
C91 N7 Tb2 105.4(3) . . ?
C90 N7 Tb2 114.9(4) . . ?
C90 N7 C91 111.2(4) . . ?
C75 N7 Tb2 106.4(3) . . ?
C75 N7 C91 108.3(5) . . ?
C75 N7 C90 110.3(5) . . ?
C177 O12 Tb4 144.4(4) . . ?
C55 C54 C58 120.1(6) . . ?
C55 C54 C53 118.6(6) . . ?
C53 C54 C58 121.2(5) . . ?
C115 O8 Tb3 143.1(4) . . ?
C88 N6 Tb2 114.0(3) . . ?
C63 N6 Tb2 105.9(3) . . ?
C63 N6 C88 111.5(5) . . ?
C89 N6 Tb2 106.5(3) . . ?
C89 N6 C88 111.0(5) . . ?
C89 N6 C63 107.6(4) . . ?
C137 N9 Tb3 113.6(3) . . ?
C101 N9 Tb3 105.8(3) . . ?
C101 N9 C137 112.4(5) . . ?
C142 N9 Tb3 107.5(3) . . ?
C142 N9 C137 110.0(5) . . ?
C142 N9 C101 107.2(4) . . ?
C27 O3 Tb1 142.8(4) . . ?
C65 O5 Tb2 142.9(4) . . ?
O1 C3 C4 122.1(6) . . ?
O1 C3 C2 119.1(5) . . ?
C2 C3 C4 118.8(5) . . ?
O3 C27 C26 119.7(5) . . ?
O3 C27 C28 121.9(5) . . ?
C26 C27 C28 118.4(5) . . ?
C65 C66 C70 121.9(6) . . ?
C67 C66 C70 120.7(6) . . ?
C67 C66 C65 117.4(6) . . ?
C103 C104 C108 122.8(5) . . ?
C105 C104 C103 117.2(6) . . ?
C105 C104 C108 120.0(6) . . ?
C19 C14 C13 119.4(5) . . ?
C19 C14 C15 119.8(6) . . ?
C15 C14 C13 120.6(6) . . ?
C163 N14 Tb4 103.2(4) . . ?
C163 N14 C188 112.6(5) . . ?
C163 N14 C189 107.4(5) . . ?
C188 N14 Tb4 115.8(4) . . ?
C189 N14 Tb4 105.2(4) . . ?
C189 N14 C188 111.8(5) . . ?
C191 N15 Tb4 106.8(4) . . ?
C191 N15 C175 106.6(5) . . ?
C175 N15 Tb4 104.8(4) . . ?
C190 N15 Tb4 113.1(4) . . ?
C190 N15 C191 112.0(5) . . ?
C190 N15 C175 113.0(5) . . ?
C138 N10 Tb3 105.1(3) . . ?
C138 N10 C139 110.8(5) . . ?
C138 N10 C113 107.9(5) . . ?
C139 N10 Tb3 116.6(3) . . ?
C139 N10 C113 112.4(5) . . ?
C113 N10 Tb3 103.3(4) . . ?
N5 C87 H87A 108.9 . . ?
N5 C87 H87B 108.9 . . ?
N5 C87 C88 113.5(5) . . ?
H87A C87 H87B 107.7 . . ?
C88 C87 H87A 108.9 . . ?
C88 C87 H87B 108.9 . . ?
C153 C154 C158 121.1(5) . . ?
C155 C154 C153 117.5(5) . . ?
C155 C154 C158 121.4(5) . . ?
C168 C169 H169 119.0 . . ?
C168 C169 C164 122.0(6) . . ?
C164 C169 H169 119.0 . . ?
N15 C191 H19A 109.2 . . ?
N15 C191 H19B 109.2 . . ?
N15 C191 C192 111.9(5) . . ?
H19A C191 H19B 107.9 . . ?
C192 C191 H19A 109.2 . . ?
C192 C191 H19B 109.2 . . ?
C115 C114 C113 120.2(5) . . ?
C119 C114 C115 121.8(6) . . ?
C119 C114 C113 117.8(6) . . ?
N6 C88 C87 112.9(5) . . ?
N6 C88 H88A 109.0 . . ?
N6 C88 H88B 109.0 . . ?
C87 C88 H88A 109.0 . . ?
C87 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
H38A C38 H38B 107.8 . . ?
N2 C38 H38A 109.1 . . ?
N2 C38 H38B 109.1 . . ?
N2 C38 C37 112.4(5) . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
N14 C163 H16A 108.2 . . ?
N14 C163 H16B 108.2 . . ?
N14 C163 C164 116.4(5) . . ?
H16A C163 H16B 107.3 . . ?
C164 C163 H16A 108.2 . . ?
C164 C163 H16B 108.2 . . ?
C151 N13 Tb4 105.7(3) . . ?
C192 N13 Tb4 116.1(4) . . ?
C192 N13 C151 109.6(5) . . ?
C192 N13 C187 111.0(5) . . ?
C187 N13 Tb4 105.8(3) . . ?
C187 N13 C151 108.3(4) . . ?
O10 C153 C154 123.3(5) . . ?
O10 C153 C152 118.1(5) . . ?
C154 C153 C152 118.6(5) . . ?
C171 C170 C172 106.7(5) . . ?
C166 C170 C171 111.7(5) . . ?
C166 C170 C172 113.2(5) . . ?
C173 C170 C171 109.3(6) . . ?
C173 C170 C166 108.5(5) . . ?
C173 C170 C172 107.3(5) . . ?
O8 C115 C114 118.3(5) . . ?
O8 C115 C116 123.4(6) . . ?
C114 C115 C116 118.2(5) . . ?
N7 C91 H91A 109.2 . . ?
N7 C91 H91B 109.2 . . ?
N7 C91 C92 112.1(5) . . ?
H91A C91 H91B 107.9 . . ?
C92 C91 H91A 109.2 . . ?
C92 C91 H91B 109.2 . . ?
C137 C138 H13E 109.0 . . ?
C137 C138 H13F 109.0 . . ?
N10 C138 C137 113.0(5) . . ?
N10 C138 H13E 109.0 . . ?
N10 C138 H13F 109.0 . . ?
H13E C138 H13F 107.8 . . ?
C115 C116 C120 120.9(5) . . ?
C117 C116 C115 117.7(6) . . ?
C117 C116 C120 121.3(5) . . ?
C37 N1 Tb1 114.5(4) . . ?
C37 N1 C1 111.9(5) . . ?
C42 N1 Tb1 104.5(3) . . ?
C42 N1 C37 111.8(5) . . ?
C42 N1 C1 107.4(5) . . ?
C1 N1 Tb1 106.2(3) . . ?
C81 C76 C75 119.1(6) . . ?
C81 C76 C77 121.4(6) . . ?
C77 C76 C75 119.5(5) . . ?
C79 C78 C82 119.5(5) . . ?
C79 C78 C77 118.3(6) . . ?
C77 C78 C82 122.1(5) . . ?
C54 C55 H55 118.2 . . ?
C54 C55 C56 123.6(6) . . ?
C56 C55 H55 118.2 . . ?
C81 C80 C86 122.3(6) . . ?
C79 C80 C81 116.5(6) . . ?
C79 C80 C86 121.2(6) . . ?
C14 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
N2 C13 C14 116.6(5) . . ?
N2 C13 H13A 108.1 . . ?
N2 C13 H13B 108.1 . . ?
N13 C151 H15A 108.5 . . ?
N13 C151 H15B 108.5 . . ?
N13 C151 C152 114.9(5) . . ?
H15A C151 H15B 107.5 . . ?
C152 C151 H15A 108.5 . . ?
C152 C151 H15B 108.5 . . ?
C38 N2 Tb1 106.0(3) . . ?
C13 N2 Tb1 105.0(3) . . ?
C13 N2 C38 107.1(5) . . ?
C39 N2 Tb1 114.9(3) . . ?
C39 N2 C38 110.9(5) . . ?
C39 N2 C13 112.4(5) . . ?
C27 C26 C25 119.1(5) . . ?
C31 C26 C27 121.7(6) . . ?
C31 C26 C25 119.1(5) . . ?
C76 C81 C80 122.1(6) . . ?
C76 C81 H81 118.9 . . ?
C80 C81 H81 118.9 . . ?
C107 C102 C101 118.6(5) . . ?
C103 C102 C107 119.4(6) . . ?
C103 C102 C101 121.9(5) . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
N1 C37 C38 111.8(5) . . ?
N1 C37 H37A 109.2 . . ?
N1 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
N5 C51 H51A 108.3 . . ?
N5 C51 H51B 108.3 . . ?
N5 C51 C52 115.9(5) . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 H51A 108.3 . . ?
C52 C51 H51B 108.3 . . ?
C102 C107 H107 118.9 . . ?
C106 C107 C102 122.2(6) . . ?
C106 C107 H107 118.9 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
C131 C130 C129 117.8(6) . . ?
C131 C130 C136 122.9(6) . . ?
C129 C130 C136 119.3(6) . . ?
N7 C90 H90A 109.2 . . ?
N7 C90 H90B 109.2 . . ?
N7 C90 C89 111.9(5) . . ?
H90A C90 H90B 107.9 . . ?
C89 C90 H90A 109.2 . . ?
C89 C90 H90B 109.2 . . ?
O7 C103 C104 120.9(5) . . ?
O7 C103 C102 118.9(5) . . ?
C102 C103 C104 120.2(5) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
C153 C152 C151 118.8(5) . . ?
C157 C152 C153 121.1(5) . . ?
C157 C152 C151 120.0(6) . . ?
N15 C175 H17A 108.2 . . ?
N15 C175 H17B 108.2 . . ?
N15 C175 C176 116.2(5) . . ?
H17A C175 H17B 107.4 . . ?
C176 C175 H17A 108.2 . . ?
C176 C175 H17B 108.2 . . ?
C191 C192 H19C 109.4 . . ?
C191 C192 H19D 109.4 . . ?
N13 C192 C191 111.3(5) . . ?
N13 C192 H19C 109.4 . . ?
N13 C192 H19D 109.4 . . ?
H19C C192 H19D 108.0 . . ?
C66 C70 C72 112.6(6) . . ?
C66 C70 C71 108.6(5) . . ?
C72 C70 C71 105.9(5) . . ?
C73 C70 C66 111.2(5) . . ?
C73 C70 C72 107.6(5) . . ?
C73 C70 C71 110.9(6) . . ?
O5 C65 C66 122.4(5) . . ?
O5 C65 C64 119.5(5) . . ?
C64 C65 C66 118.1(6) . . ?
C154 C155 H155 117.8 . . ?
C156 C155 C154 124.4(6) . . ?
C156 C155 H155 117.8 . . ?
C41 N3 Tb1 114.9(3) . . ?
C41 N3 C25 111.0(5) . . ?
C40 N3 Tb1 105.3(4) . . ?
C40 N3 C41 112.4(5) . . ?
C40 N3 C25 108.0(4) . . ?
C25 N3 Tb1 104.6(3) . . ?
C54 C58 C61 111.2(5) . . ?
C59 C58 C54 108.8(5) . . ?
C59 C58 C61 108.9(5) . . ?
C59 C58 C60 108.2(5) . . ?
C60 C58 C54 113.0(5) . . ?
C60 C58 C61 106.6(6) . . ?
C116 C117 H117 117.7 . . ?
C116 C117 C118 124.6(6) . . ?
C118 C117 H117 117.7 . . ?
C69 C68 C74 120.6(7) . . ?
C67 C68 C69 118.1(6) . . ?
C67 C68 C74 121.3(7) . . ?
H13G C134 H13H 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C132 C134 H13G 109.5 . . ?
C132 C134 H13H 109.5 . . ?
C132 C134 H13I 109.5 . . ?
C78 C82 C85 111.1(5) . . ?
C84 C82 C78 113.1(5) . . ?
C84 C82 C85 107.9(6) . . ?
C83 C82 C78 108.3(5) . . ?
C83 C82 C85 109.6(5) . . ?
C83 C82 C84 106.8(5) . . ?
C3 C4 C8 120.7(5) . . ?
C5 C4 C3 117.9(6) . . ?
C5 C4 C8 121.4(5) . . ?
C52 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
C56 C57 C52 121.5(6) . . ?
C131 C126 C125 120.1(5) . . ?
C127 C126 C131 120.0(6) . . ?
C127 C126 C125 119.9(5) . . ?
H15C C159 H15D 109.5 . . ?
H15C C159 H15E 109.5 . . ?
H15D C159 H15E 109.5 . . ?
C158 C159 H15C 109.5 . . ?
C158 C159 H15D 109.5 . . ?
C158 C159 H15E 109.5 . . ?
C130 C131 C126 122.2(6) . . ?
C130 C131 H131 118.9 . . ?
C126 C131 H131 118.9 . . ?
N13 C187 H18A 109.4 . . ?
N13 C187 H18B 109.4 . . ?
N13 C187 C188 111.0(5) . . ?
H18A C187 H18B 108.0 . . ?
C188 C187 H18A 109.4 . . ?
C188 C187 H18B 109.4 . . ?
C154 C158 C159 108.2(5) . . ?
C154 C158 C160 112.4(5) . . ?
C159 C158 C160 106.4(5) . . ?
C161 C158 C154 112.6(5) . . ?
C161 C158 C159 109.9(5) . . ?
C161 C158 C160 107.2(5) . . ?
C14 C19 H19 118.8 . . ?
C14 C19 C18 122.4(6) . . ?
C18 C19 H19 118.8 . . ?
N7 C75 C76 115.3(5) . . ?
N7 C75 H75A 108.4 . . ?
N7 C75 H75B 108.4 . . ?
C76 C75 H75A 108.4 . . ?
C76 C75 H75B 108.4 . . ?
H75A C75 H75B 107.5 . . ?
O11 C165 C166 122.6(5) . . ?
O11 C165 C164 119.0(5) . . ?
C164 C165 C166 118.3(5) . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C106 C112 H11D 109.5 . . ?
C106 C112 H11E 109.5 . . ?
C106 C112 H11F 109.5 . . ?
C4 C5 H5 118.2 . . ?
C4 C5 C6 123.6(6) . . ?
C6 C5 H5 118.2 . . ?
N3 C41 H41A 109.2 . . ?
N3 C41 H41B 109.2 . . ?
N3 C41 C42 112.2(5) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
N10 C139 H13J 109.4 . . ?
N10 C139 H13K 109.4 . . ?
N10 C139 C140 111.1(5) . . ?
H13J C139 H13K 108.0 . . ?
C140 C139 H13J 109.4 . . ?
C140 C139 H13K 109.4 . . ?
N5 C92 C91 112.4(5) . . ?
N5 C92 H92A 109.1 . . ?
N5 C92 H92B 109.1 . . ?
C91 C92 H92A 109.1 . . ?
C91 C92 H92B 109.1 . . ?
H92A C92 H92B 107.9 . . ?
C180 C181 H181 119.6 . . ?
C176 C181 H181 119.6 . . ?
C176 C181 C180 120.9(6) . . ?
C181 C180 C186 121.7(6) . . ?
C179 C180 C181 117.4(6) . . ?
C179 C180 C186 120.9(6) . . ?
C149 C148 H148 120.8 . . ?
C149 C148 C147 118.4(6) . . ?
C147 C148 H148 120.8 . . ?
C104 C108 C111 112.1(5) . . ?
C110 C108 C104 109.2(5) . . ?
C110 C108 C111 107.5(6) . . ?
C109 C108 C104 111.4(6) . . ?
C109 C108 C110 109.3(6) . . ?
C109 C108 C111 107.2(6) . . ?
Tb3 N12 H12R 106.0 1_455 . ?
Tb3 N12 H12S 106.0 1_455 . ?
H12R N12 H12S 106.3 . . ?
C143 N12 Tb3 125.3(2) . 1_455 ?
C143 N12 H12R 106.0 . . ?
C143 N12 H12S 106.0 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C169 C168 C167 117.7(6) . . ?
C169 C168 C174 121.7(6) . . ?
C167 C168 C174 120.6(6) . . ?
N1 C42 C41 112.3(5) . . ?
N1 C42 H42A 109.1 . . ?
N1 C42 H42B 109.1 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
C134 C132 C128 109.6(5) . . ?
C133 C132 C134 110.5(5) . . ?
C133 C132 C128 108.7(5) . . ?
C135 C132 C134 106.3(5) . . ?
C135 C132 C128 112.7(5) . . ?
C135 C132 C133 109.0(5) . . ?
C158 C160 H16C 109.5 . . ?
C158 C160 H16D 109.5 . . ?
C158 C160 H16E 109.5 . . ?
H16C C160 H16D 109.5 . . ?
H16C C160 H16E 109.5 . . ?
H16D C160 H16E 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N11 C140 C139 112.6(5) . . ?
N11 C140 H14A 109.1 . . ?
N11 C140 H14B 109.1 . . ?
C139 C140 H14A 109.1 . . ?
C139 C140 H14B 109.1 . . ?
H14A C140 H14B 107.8 . . ?
O9 C127 C126 118.5(5) . . ?
O9 C127 C128 122.6(6) . . ?
C126 C127 C128 118.9(5) . . ?
C78 C79 H79 118.0 . . ?
C80 C79 C78 124.0(6) . . ?
C80 C79 H79 118.0 . . ?
C130 C129 H129 118.7 . . ?
C128 C129 C130 122.6(6) . . ?
C128 C129 H129 118.7 . . ?
O2 C15 C14 118.2(5) . . ?
O2 C15 C16 122.7(5) . . ?
C16 C15 C14 119.1(6) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
N9 C101 C102 117.2(5) . . ?
N9 C101 H10G 108.0 . . ?
N9 C101 H10H 108.0 . . ?
C102 C101 H10G 108.0 . . ?
C102 C101 H10H 108.0 . . ?
H10G C101 H10H 107.3 . . ?
N2 C39 H39A 109.0 . . ?
N2 C39 H39B 109.0 . . ?
N2 C39 C40 112.9(5) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C170 C171 H17C 109.5 . . ?
C170 C171 H17D 109.5 . . ?
C170 C171 H17E 109.5 . . ?
H17C C171 H17D 109.5 . . ?
H17C C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C165 C166 C170 122.1(5) . . ?
C167 C166 C170 120.2(5) . . ?
C167 C166 C165 117.7(6) . . ?
N14 C188 C187 113.3(5) . . ?
N14 C188 H18C 108.9 . . ?
N14 C188 H18D 108.9 . . ?
C187 C188 H18C 108.9 . . ?
C187 C188 H18D 108.9 . . ?
H18C C188 H18D 107.7 . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 N1 114.2(5) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
N11 C141 H14C 109.2 . . ?
N11 C141 H14D 109.2 . . ?
H14C C141 H14D 107.9 . . ?
C142 C141 N11 112.2(5) . . ?
C142 C141 H14C 109.2 . . ?
C142 C141 H14D 109.2 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C93 C100 H10A 109.5 . . ?
C93 C100 H10B 109.5 . . ?
C93 C100 H10C 109.5 . . ?
C31 C30 C36 121.8(6) . . ?
C29 C30 C36 120.6(6) . . ?
C29 C30 C31 117.6(6) . . ?
N3 C40 C39 112.7(5) . . ?
N3 C40 H40A 109.0 . . ?
N3 C40 H40B 109.0 . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C145 C146 H146 119.5 . . ?
C147 C146 H146 119.5 . . ?
C147 C146 C145 121.1(6) . . ?
C181 C176 C175 117.2(6) . . ?
C181 C176 C177 122.9(6) . . ?
C177 C176 C175 119.6(5) . . ?
C108 C110 H11G 109.5 . . ?
C108 C110 H11H 109.5 . . ?
C108 C110 H11I 109.5 . . ?
H11G C110 H11H 109.5 . . ?
H11G C110 H11I 109.5 . . ?
H11H C110 H11I 109.5 . . ?
C47 C46 H46 120.2 . . ?
C47 C46 C45 119.5(6) . . ?
C45 C46 H46 120.2 . . ?
O12 C177 C176 119.0(5) . . ?
O12 C177 C178 124.9(5) . . ?
C176 C177 C178 116.2(5) . . ?
C169 C164 C163 120.6(6) . . ?
C169 C164 C165 120.4(6) . . ?
C165 C164 C163 119.0(5) . . ?
C57 C52 C51 119.1(5) . . ?
C57 C52 C53 119.9(6) . . ?
C53 C52 C51 120.7(5) . . ?
C158 C161 H16F 109.5 . . ?
C158 C161 H16G 109.5 . . ?
C158 C161 H16H 109.5 . . ?
H16F C161 H16G 109.5 . . ?
H16F C161 H16H 109.5 . . ?
H16G C161 H16H 109.5 . . ?
C108 C111 H11J 109.5 . . ?
C108 C111 H11K 109.5 . . ?
C108 C111 H11L 109.5 . . ?
H11J C111 H11K 109.5 . . ?
H11J C111 H11L 109.5 . . ?
H11K C111 H11L 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C120 C123 H12G 109.5 . . ?
C120 C123 H12H 109.5 . . ?
C120 C123 H12I 109.5 . . ?
C180 C179 H179 117.8 . . ?
C180 C179 C178 124.4(6) . . ?
C178 C179 H179 117.8 . . ?
C44 C49 H49 118.8 . . ?
C44 C49 C48 122.5(6) . . ?
C48 C49 H49 118.8 . . ?
O6 C77 C76 119.1(5) . . ?
O6 C77 C78 123.1(5) . . ?
C78 C77 C76 117.8(5) . . ?
N6 C63 H63A 108.2 . . ?
N6 C63 H63B 108.2 . . ?
N6 C63 C64 116.3(5) . . ?
H63A C63 H63B 107.4 . . ?
C64 C63 H63A 108.2 . . ?
C64 C63 H63B 108.2 . . ?
N6 C89 C90 112.7(5) . . ?
N6 C89 H89A 109.0 . . ?
N6 C89 H89B 109.0 . . ?
C90 C89 H89A 109.0 . . ?
C90 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C64 120.2(6) . . ?
C64 C69 H69 119.9 . . ?
C117 C118 C124 121.4(6) . . ?
C117 C118 C119 117.3(5) . . ?
C119 C118 C124 121.3(6) . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 C7 120.5(5) . . ?
C7 C2 C1 119.1(5) . . ?
Tb4 N16 H16I 103.9 . . ?
Tb4 N16 H16J 103.9 . . ?
H16I N16 H16J 105.4 . . ?
C193 N16 Tb4 133.4(3) . . ?
C193 N16 H16I 103.9 . . ?
C193 N16 H16J 103.9 . . ?
N9 C142 C141 112.3(5) . . ?
N9 C142 H14E 109.2 . . ?
N9 C142 H14F 109.2 . . ?
C141 C142 H14E 109.2 . . ?
C141 C142 H14F 109.2 . . ?
H14E C142 H14F 107.9 . . ?
H12J C121 H12K 109.5 . . ?
H12J C121 H12L 109.5 . . ?
H12K C121 H12L 109.5 . . ?
C120 C121 H12J 109.5 . . ?
C120 C121 H12K 109.5 . . ?
C120 C121 H12L 109.5 . . ?
C107 C106 C112 121.6(6) . . ?
C107 C106 C105 116.7(6) . . ?
C105 C106 C112 121.7(6) . . ?
C49 C44 C43 121.6(5) . . ?
C45 C44 C49 116.5(5) . . ?
C45 C44 C43 121.8(5) . . ?
C16 C17 H17 118.3 . . ?
C16 C17 C18 123.4(6) . . ?
C18 C17 H17 118.3 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C127 C128 C132 121.4(5) . . ?
C129 C128 C132 120.1(5) . . ?
C129 C128 C127 118.4(6) . . ?
N11 C125 C126 114.0(5) . . ?
N11 C125 H12M 108.7 . . ?
N11 C125 H12N 108.7 . . ?
C126 C125 H12M 108.7 . . ?
C126 C125 H12N 108.7 . . ?
H12M C125 H12N 107.6 . . ?
C4 C8 C9 108.9(5) . . ?
C4 C8 C11 112.1(5) . . ?
C4 C8 C10 112.1(5) . . ?
C11 C8 C9 107.2(6) . . ?
C10 C8 C9 110.6(5) . . ?
C10 C8 C11 105.8(6) . . ?
C168 C167 C166 124.0(6) . . ?
C168 C167 H167 118.0 . . ?
C166 C167 H167 118.0 . . ?
C148 C149 H149 118.9 . . ?
C148 C149 C144 122.2(6) . . ?
C144 C149 H149 118.9 . . ?
C104 C105 C106 124.2(6) . . ?
C104 C105 H105 117.9 . . ?
C106 C105 H105 117.9 . . ?
O4 C53 C54 122.8(5) . . ?
O4 C53 C52 118.2(5) . . ?
C52 C53 C54 119.0(5) . . ?
C05Q C04B H04B 119.7 . . ?
C05W C04B H04B 119.7 . . ?
C05W C04B C05Q 120.6(5) . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C20 C16 112.7(5) . . ?
C21 C20 C22 109.4(5) . . ?
C21 C20 C23 106.5(5) . . ?
C16 C20 C22 107.8(5) . . ?
C23 C20 C16 113.2(6) . . ?
C23 C20 C22 107.0(5) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C50 H50A 109.5 . . ?
C43 C50 H50B 109.5 . . ?
C43 C50 H50C 109.5 . . ?
C170 C172 H17F 109.5 . . ?
C170 C172 H17G 109.5 . . ?
C170 C172 H17H 109.5 . . ?
H17F C172 H17G 109.5 . . ?
H17F C172 H17H 109.5 . . ?
H17G C172 H17H 109.5 . . ?
C149 C144 C145 117.6(5) . . ?
C149 C144 C143 119.4(5) . . ?
C145 C144 C143 123.0(5) . . ?
H18E C183 H18F 109.5 . . ?
H18E C183 H18G 109.5 . . ?
H18F C183 H18G 109.5 . . ?
C182 C183 H18E 109.5 . . ?
C182 C183 H18F 109.5 . . ?
C182 C183 H18G 109.5 . . ?
N10 C113 H11M 108.4 . . ?
N10 C113 H11N 108.4 . . ?
C114 C113 N10 115.3(5) . . ?
C114 C113 H11M 108.4 . . ?
C114 C113 H11N 108.4 . . ?
H11M C113 H11N 107.5 . . ?
Tb1 N4 H4A 104.0 . . ?
Tb1 N4 H4B 104.0 . . ?
H4A N4 H4B 105.5 . . ?
C43 N4 Tb1 132.7(2) . . ?
C43 N4 H4A 104.0 . . ?
C43 N4 H4B 104.0 . . ?
C116 C120 C122 109.5(5) . . ?
C123 C120 C116 112.1(5) . . ?
C123 C120 C122 108.1(5) . . ?
C121 C120 C116 111.9(5) . . ?
C121 C120 C122 108.4(5) . . ?
C121 C120 C123 106.7(5) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 120.9(6) . . ?
C6 C7 H7 119.5 . . ?
C80 C86 H86A 109.5 . . ?
C80 C86 H86B 109.5 . . ?
C80 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C65 C64 C63 120.5(5) . . ?
C65 C64 C69 121.8(6) . . ?
C69 C64 C63 117.5(6) . . ?
H16K C162 H16L 109.5 . . ?
H16K C162 H16M 109.5 . . ?
H16L C162 H16M 109.5 . . ?
C156 C162 H16K 109.5 . . ?
C156 C162 H16L 109.5 . . ?
C156 C162 H16M 109.5 . . ?
C118 C124 H12O 109.5 . . ?
C118 C124 H12P 109.5 . . ?
C118 C124 H12Q 109.5 . . ?
H12O C124 H12P 109.5 . . ?
H12O C124 H12Q 109.5 . . ?
H12P C124 H12Q 109.5 . . ?
C26 C25 N3 115.8(5) . . ?
C26 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
N3 C25 H25A 108.3 . . ?
N3 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C152 C157 H157 119.5 . . ?
C152 C157 C156 121.0(6) . . ?
C156 C157 H157 119.5 . . ?
C114 C119 C118 120.3(6) . . ?
C114 C119 H119 119.8 . . ?
C118 C119 H119 119.8 . . ?
C66 C67 H67 117.8 . . ?
C68 C67 C66 124.4(6) . . ?
C68 C67 H67 117.8 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C130 C136 H13L 109.5 . . ?
C130 C136 H13M 109.5 . . ?
C130 C136 H13N 109.5 . . ?
H13L C136 H13M 109.5 . . ?
H13L C136 H13N 109.5 . . ?
H13M C136 H13N 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
C168 C174 H17I 109.5 . . ?
C168 C174 H17J 109.5 . . ?
C168 C174 H17K 109.5 . . ?
H17I C174 H17J 109.5 . . ?
H17I C174 H17K 109.5 . . ?
H17J C174 H17K 109.5 . . ?
C195 C194 C193 117.2(5) . . ?
C199 C194 C195 118.7(6) . . ?
C199 C194 C193 123.9(5) . . ?
C132 C133 H13O 109.5 . . ?
C132 C133 H13P 109.5 . . ?
C132 C133 H13Q 109.5 . . ?
H13O C133 H13P 109.5 . . ?
H13O C133 H13Q 109.5 . . ?
H13P C133 H13Q 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
C196 C197 H197 120.7 . . ?
C198 C197 H197 120.7 . . ?
C198 C197 C196 118.7(6) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C26 C31 C30 121.0(6) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C132 C135 H13R 109.5 . . ?
C132 C135 H13S 109.5 . . ?
C132 C135 H13T 109.5 . . ?
H13R C135 H13S 109.5 . . ?
H13R C135 H13T 109.5 . . ?
H13S C135 H13T 109.5 . . ?
C155 C156 C162 122.1(6) . . ?
C155 C156 C157 117.4(6) . . ?
C157 C156 C162 120.6(6) . . ?
C178 C182 C183 110.0(6) . . ?
C178 C182 C185 108.9(6) . . ?
C184 C182 C183 107.0(7) . . ?
C184 C182 C178 113.8(6) . . ?
C184 C182 C185 106.6(6) . . ?
C185 C182 C183 110.5(6) . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(7) . . ?
C48 C47 H47 120.2 . . ?
C194 C195 H195 119.4 . . ?
C194 C195 C196 121.2(6) . . ?
C196 C195 H195 119.4 . . ?
C146 C145 C144 120.7(6) . . ?
C146 C145 H145 119.7 . . ?
C144 C145 H145 119.7 . . ?
N14 C189 H18H 108.7 . . ?
N14 C189 H18I 108.7 . . ?
N14 C189 C190 114.1(5) . . ?
H18H C189 H18I 107.6 . . ?
C190 C189 H18H 108.7 . . ?
C190 C189 H18I 108.7 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C56 C62 H62A 109.5 . . ?
C56 C62 H62B 109.5 . . ?
C56 C62 H62C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
C55 C56 C62 121.1(6) . . ?
C57 C56 C55 117.3(6) . . ?
C57 C56 C62 121.5(6) . . ?
C44 C43 H43 107.1 . . ?
C50 C43 C44 110.7(4) . . ?
C50 C43 H43 107.1 . . ?
N4 C43 C44 114.7(3) . . ?
N4 C43 C50 109.7(3) . . ?
N4 C43 H43 107.1 . . ?
C194 C199 H199 119.9 . . ?
C198 C199 C194 120.2(6) . . ?
C198 C199 H199 119.9 . . ?
C148 C147 H147 120.0 . . ?
C146 C147 C148 120.0(6) . . ?
C146 C147 H147 120.0 . . ?
C30 C29 H29 117.7 . . ?
C30 C29 C28 124.6(6) . . ?
C28 C29 H29 117.7 . . ?
C35 C32 C34 107.6(5) . . ?
C33 C32 C35 108.0(5) . . ?
C33 C32 C34 110.4(5) . . ?
C28 C32 C35 112.1(5) . . ?
C28 C32 C34 110.5(5) . . ?
C28 C32 C33 108.2(5) . . ?
H20A C200 H20B 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C193 C200 H20A 109.5 . . ?
C193 C200 H20B 109.5 . . ?
C193 C200 H20C 109.5 . . ?
C04B C05Q H05Q 120.2 . . ?
C06J C05Q C04B 119.7(5) . . ?
C06J C05Q H05Q 120.2 . . ?
C108 C109 H10I 109.5 . . ?
C108 C109 H10J 109.5 . . ?
C108 C109 H10K 109.5 . . ?
H10I C109 H10J 109.5 . . ?
H10I C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C5 C6 C12 120.6(6) . . ?
C7 C6 C5 118.2(6) . . ?
C7 C6 C12 121.2(6) . . ?
C46 C45 H45 118.7 . . ?
C44 C45 C46 122.5(6) . . ?
C44 C45 H45 118.7 . . ?
H15F C150 H15G 109.5 . . ?
H15F C150 H15H 109.5 . . ?
H15G C150 H15H 109.5 . . ?
C143 C150 H15F 109.5 . . ?
C143 C150 H15G 109.5 . . ?
C143 C150 H15H 109.5 . . ?
C04B C05W C070 120.4(5) . . ?
C067 C05W C04B 117.8(5) . . ?
C067 C05W C070 121.7(5) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 C49 119.3(7) . . ?
C47 C48 H48 120.4 . . ?
Tb2 N8 H8A 105.8 . . ?
Tb2 N8 H8B 105.8 . . ?
H8A N8 H8B 106.2 . . ?
C93 N8 Tb2 126.1(2) . . ?
C93 N8 H8A 105.8 . . ?
C93 N8 H8B 105.8 . . ?
C15 C16 C20 121.8(6) . . ?
C17 C16 C15 118.1(6) . . ?
C17 C16 C20 120.2(6) . . ?
C8 C10 H10D 109.5 . . ?
C8 C10 H10E 109.5 . . ?
C8 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C170 C173 H17L 109.5 . . ?
C170 C173 H17M 109.5 . . ?
C170 C173 H17N 109.5 . . ?
H17L C173 H17M 109.5 . . ?
H17L C173 H17N 109.5 . . ?
H17M C173 H17N 109.5 . . ?
C06T C063 C05N 120.0 . . ?
C06T C063 C06S 118.2(7) . . ?
C05N C063 C06S 121.7(7) . . ?
C063 C06T H06T 120.0 . . ?
C063 C06T C05S 120.0 . . ?
C05S C06T H06T 120.0 . . ?
C06T C05S H05S 120.0 . . ?
C04R C05S C06T 120.0 . . ?
C04R C05S H05S 120.0 . . ?
C05S C04R H04R 120.0 . . ?
C05S C04R C054 120.0 . . ?
C054 C04R H04R 120.0 . . ?
C04R C054 H054 120.0 . . ?
C05N C054 C04R 120.0 . . ?
C05N C054 H054 120.0 . . ?
C063 C05N H05N 120.0 . . ?
C054 C05N C063 120.0 . . ?
C054 C05N H05N 120.0 . . ?
C99 C94 C93 121.7(5) . . ?
C99 C94 C95 118.7(6) . . ?
C95 C94 C93 119.5(5) . . ?
C100 C93 C94 111.2(4) . . ?
C100 C93 H93 107.3 . . ?
N8 C93 C100 109.0(4) . . ?
N8 C93 C94 114.6(3) . . ?
N8 C93 H93 107.3 . . ?
C94 C93 H93 107.3 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C05W C067 H067 119.1 . . ?
C05W C067 C068 121.8(4) . . ?
C068 C067 H067 119.1 . . ?
C067 C068 H068 120.0 . . ?
C06J C068 C067 120.0(5) . . ?
C06J C068 H068 120.0 . . ?
C68 C74 H74A 109.5 . . ?
C68 C74 H74B 109.5 . . ?
C68 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N12 C143 C144 113.6(3) . . ?
N12 C143 C150 109.0(4) . . ?
N12 C143 H143 107.0 . . ?
C144 C143 H143 107.0 . . ?
C150 C143 C144 113.0(4) . . ?
C150 C143 H143 107.0 . . ?
N16 C193 C194 116.1(3) . . ?
N16 C193 C200 108.7(4) . . ?
N16 C193 H193 106.2 . . ?
C194 C193 C200 112.6(4) . . ?
C194 C193 H193 106.2 . . ?
C200 C193 H193 106.2 . . ?
C177 C178 C182 121.7(5) . . ?
C179 C178 C177 118.2(6) . . ?
C179 C178 C182 120.2(6) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C182 C184 H18J 109.5 . . ?
C182 C184 H18K 109.5 . . ?
C182 C184 H18L 109.5 . . ?
H18J C184 H18K 109.5 . . ?
H18J C184 H18L 109.5 . . ?
H18K C184 H18L 109.5 . . ?
C19 C18 C17 117.2(6) . . ?
C19 C18 C24 122.9(6) . . ?
C17 C18 C24 119.9(7) . . ?
C197 C196 C195 119.4(6) . . ?
C197 C196 H196 120.3 . . ?
C195 C196 H196 120.3 . . ?
C180 C186 H18M 109.5 . . ?
C180 C186 H18N 109.5 . . ?
C180 C186 H18O 109.5 . . ?
H18M C186 H18N 109.5 . . ?
H18M C186 H18O 109.5 . . ?
H18N C186 H18O 109.5 . . ?
C05Q C06J H06J 120.0 . . ?
C068 C06J C05Q 120.1(5) . . ?
C068 C06J H06J 120.0 . . ?
C197 C198 C199 121.7(6) . . ?
C197 C198 H198 119.1 . . ?
C199 C198 H198 119.1 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C182 C185 H18P 109.5 . . ?
C182 C185 H18Q 109.5 . . ?
C182 C185 H18R 109.5 . . ?
H18P C185 H18Q 109.5 . . ?
H18P C185 H18R 109.5 . . ?
H18Q C185 H18R 109.5 . . ?
C96 C97 H97 120.4 . . ?
C96 C97 C98 119.2(7) . . ?
C98 C97 H97 120.4 . . ?
C94 C99 H99 120.1 . . ?
C94 C99 C98 119.9(7) . . ?
C98 C99 H99 120.1 . . ?
C97 C96 H96 119.3 . . ?
C97 C96 C95 121.3(8) . . ?
C95 C96 H96 119.3 . . ?
C27 C28 C32 121.5(5) . . ?
C29 C28 C27 116.7(5) . . ?
C29 C28 C32 121.8(5) . . ?
C063 C06S H06S 93.4 . . ?
N10A C06S C063 120.0(9) . . ?
N10A C06S H06S 93.4 . . ?
N10A C06S C202 122.7(13) . . ?
C202 C06S C063 116.2(11) . . ?
C202 C06S H06S 93.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N15 C190 C189 113.1(5) . . ?
N15 C190 H19E 109.0 . . ?
N15 C190 H19F 109.0 . . ?
C189 C190 H19E 109.0 . . ?
C189 C190 H19F 109.0 . . ?
H19E C190 H19F 107.8 . . ?
C05W C070 H070 108.4 . . ?
N17 C070 C05W 108.8(5) . . ?
N17 C070 H070 108.4 . . ?
N17 C070 C201 110.7(6) . . ?
C201 C070 C05W 112.0(6) . . ?
C201 C070 H070 108.4 . . ?
C94 C95 H95 120.1 . . ?
C96 C95 C94 119.9(7) . . ?
C96 C95 H95 120.1 . . ?
C97 C98 C99 121.0(7) . . ?
C97 C98 H98 119.5 . . ?
C99 C98 H98 119.5 . . ?
C070 N17 H17O 120.0 . . ?
C070 N17 H17P 120.0 . . ?
H17O N17 H17P 120.0 . . ?
C070 C201 H20D 109.5 . . ?
C070 C201 H20E 109.5 . . ?
C070 C201 H20F 109.5 . . ?
H20D C201 H20E 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C06S N10A H10L 120.0 . . ?
C06S N10A H10M 120.0 . . ?
H10L N10A H10M 120.0 . . ?
C06S C202 H20G 109.5 . . ?
C06S C202 H20H 109.5 . . ?
C06S C202 H20I 109.5 . . ?
H20G C202 H20H 109.5 . . ?
H20G C202 H20I 109.5 . . ?
H20H C202 H20I 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
Tb2 O4 2.176(4) . ?
Tb2 O6 2.208(4) . ?
Tb2 N5 2.564(5) . ?
Tb2 N7 2.575(5) . ?
Tb2 N6 2.566(5) . ?
Tb2 O5 2.225(4) . ?
Tb2 N8 2.608(3) . ?
Tb3 O7 2.212(4) . ?
Tb3 N11 2.598(5) . ?
Tb3 O9 2.201(4) . ?
Tb3 O8 2.218(4) . ?
Tb3 N9 2.574(5) . ?
Tb3 N10 2.549(5) . ?
Tb3 N12 2.650(3) 1_655 ?
Tb4 O11 2.244(4) . ?
Tb4 O10 2.204(4) . ?
Tb4 O12 2.213(4) . ?
Tb4 N14 2.527(5) . ?
Tb4 N15 2.566(5) . ?
Tb4 N13 2.591(5) . ?
Tb4 N16 2.617(4) . ?
Tb1 O2 2.199(4) . ?
Tb1 O1 2.213(4) . ?
Tb1 O3 2.187(4) . ?
Tb1 N1 2.600(5) . ?
Tb1 N2 2.554(5) . ?
Tb1 N3 2.586(5) . ?
Tb1 N4 2.647(3) . ?
O11 C165 1.309(7) . ?
O4 C53 1.342(7) . ?
O2 C15 1.351(7) . ?
C137 H13C 0.9700 . ?
C137 H13D 0.9700 . ?
C137 N9 1.495(8) . ?
C137 C138 1.540(8) . ?
O7 C103 1.358(7) . ?
O6 C77 1.326(7) . ?
O1 C3 1.337(7) . ?
N11 C140 1.472(7) . ?
N11 C141 1.504(8) . ?
N11 C125 1.484(8) . ?
O9 C127 1.342(7) . ?
O10 C153 1.338(7) . ?
N5 C87 1.498(7) . ?
N5 C51 1.468(8) . ?
N5 C92 1.495(8) . ?
N7 C91 1.496(7) . ?
N7 C90 1.490(7) . ?
N7 C75 1.488(8) . ?
O12 C177 1.324(7) . ?
C54 C55 1.377(9) . ?
C54 C58 1.550(8) . ?
C54 C53 1.419(8) . ?
O8 C115 1.354(7) . ?
N6 C88 1.494(7) . ?
N6 C63 1.482(8) . ?
N6 C89 1.469(8) . ?
N9 C101 1.485(8) . ?
N9 C142 1.473(7) . ?
O3 C27 1.324(7) . ?
O5 C65 1.324(7) . ?
C3 C4 1.434(8) . ?
C3 C2 1.399(9) . ?
C27 C26 1.415(8) . ?
C27 C28 1.436(8) . ?
C66 C70 1.536(9) . ?
C66 C65 1.435(8) . ?
C66 C67 1.403(9) . ?
C104 C103 1.435(9) . ?
C104 C108 1.544(9) . ?
C104 C105 1.380(9) . ?
C14 C13 1.501(9) . ?
C14 C19 1.377(9) . ?
C14 C15 1.431(8) . ?
N14 C163 1.472(7) . ?
N14 C188 1.485(8) . ?
N14 C189 1.478(8) . ?
N15 C191 1.489(8) . ?
N15 C175 1.508(8) . ?
N15 C190 1.486(8) . ?
N10 C138 1.488(8) . ?
N10 C139 1.494(8) . ?
N10 C113 1.521(8) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.520(8) . ?
C154 C153 1.407(8) . ?
C154 C155 1.406(8) . ?
C154 C158 1.519(8) . ?
C169 H169 0.9300 . ?
C169 C168 1.371(9) . ?
C169 C164 1.403(8) . ?
C191 H19A 0.9700 . ?
C191 H19B 0.9700 . ?
C191 C192 1.535(8) . ?
C114 C115 1.403(9) . ?
C114 C113 1.502(8) . ?
C114 C119 1.390(8) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 N2 1.502(7) . ?
C38 C37 1.507(9) . ?
C163 H16A 0.9700 . ?
C163 H16B 0.9700 . ?
C163 C164 1.504(8) . ?
N13 C151 1.499(8) . ?
N13 C192 1.464(7) . ?
N13 C187 1.485(8) . ?
C153 C152 1.425(8) . ?
C170 C171 1.541(9) . ?
C170 C166 1.530(9) . ?
C170 C172 1.543(8) . ?
C170 C173 1.526(8) . ?
C115 C116 1.427(8) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.500(9) . ?
C138 H13E 0.9700 . ?
C138 H13F 0.9700 . ?
C116 C117 1.380(8) . ?
C116 C120 1.538(9) . ?
N1 C37 1.482(7) . ?
N1 C42 1.480(8) . ?
N1 C1 1.502(7) . ?
C76 C81 1.371(8) . ?
C76 C75 1.516(8) . ?
C76 C77 1.420(8) . ?
C78 C82 1.533(9) . ?
C78 C79 1.403(9) . ?
C78 C77 1.419(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.404(9) . ?
C80 C81 1.398(9) . ?
C80 C79 1.388(9) . ?
C80 C86 1.510(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 N2 1.496(8) . ?
C151 H15A 0.9700 . ?
C151 H15B 0.9700 . ?
C151 C152 1.502(8) . ?
N2 C39 1.484(7) . ?
C26 C25 1.501(8) . ?
C26 C31 1.375(8) . ?
C81 H81 0.9300 . ?
C102 C107 1.407(8) . ?
C102 C103 1.390(9) . ?
C102 C101 1.488(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.507(8) . ?
C107 H107 0.9300 . ?
C107 C106 1.383(9) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C58 1.531(9) . ?
C122 H12D 0.9600 . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
C122 C120 1.542(9) . ?
C130 C131 1.371(9) . ?
C130 C129 1.412(9) . ?
C130 C136 1.517(9) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C89 1.534(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C32 1.533(9) . ?
C152 C157 1.379(8) . ?
C175 H17A 0.9700 . ?
C175 H17B 0.9700 . ?
C175 C176 1.515(8) . ?
C192 H19C 0.9700 . ?
C192 H19D 0.9700 . ?
C70 C72 1.541(9) . ?
C70 C73 1.515(9) . ?
C70 C71 1.559(9) . ?
C65 C64 1.390(8) . ?
C155 H155 0.9300 . ?
C155 C156 1.376(9) . ?
N3 C41 1.475(8) . ?
N3 C40 1.469(8) . ?
N3 C25 1.525(7) . ?
C58 C61 1.552(8) . ?
C58 C60 1.537(9) . ?
C117 H117 0.9300 . ?
C117 C118 1.385(9) . ?
C68 C69 1.390(10) . ?
C68 C67 1.360(10) . ?
C68 C74 1.486(10) . ?
C134 H13G 0.9600 . ?
C134 H13H 0.9600 . ?
C134 H13I 0.9600 . ?
C134 C132 1.548(8) . ?
C82 C85 1.535(9) . ?
C82 C84 1.530(9) . ?
C82 C83 1.513(10) . ?
C4 C5 1.382(8) . ?
C4 C8 1.532(9) . ?
C57 H57 0.9300 . ?
C57 C52 1.408(8) . ?
C57 C56 1.383(9) . ?
C126 C131 1.405(8) . ?
C126 C127 1.399(9) . ?
C126 C125 1.485(8) . ?
C159 H15C 0.9600 . ?
C159 H15D 0.9600 . ?
C159 H15E 0.9600 . ?
C159 C158 1.545(9) . ?
C131 H131 0.9300 . ?
C187 H18A 0.9700 . ?
C187 H18B 0.9700 . ?
C187 C188 1.524(8) . ?
C158 C160 1.566(8) . ?
C158 C161 1.517(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.384(10) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C165 C166 1.435(8) . ?
C165 C164 1.424(8) . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C112 H11F 0.9600 . ?
C112 C106 1.523(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.538(8) . ?
C139 H13J 0.9700 . ?
C139 H13K 0.9700 . ?
C139 C140 1.529(8) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C181 H181 0.9300 . ?
C181 C180 1.385(9) . ?
C181 C176 1.379(9) . ?
C180 C179 1.375(9) . ?
C180 C186 1.508(9) . ?
C148 H148 0.9300 . ?
C148 C149 1.383(9) . ?
C148 C147 1.399(10) . ?
C108 C110 1.531(10) . ?
C108 C111 1.544(9) . ?
C108 C109 1.515(10) . ?
N12 H12R 0.8900 . ?
N12 H12S 0.8900 . ?
N12 C143 1.491(5) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C20 1.528(8) . ?
C168 C167 1.393(10) . ?
C168 C174 1.512(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C132 C128 1.551(9) . ?
C132 C133 1.522(9) . ?
C132 C135 1.505(9) . ?
C160 H16C 0.9600 . ?
C160 H16D 0.9600 . ?
C160 H16E 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C140 H14A 0.9700 . ?
C140 H14B 0.9700 . ?
C127 C128 1.441(8) . ?
C79 H79 0.9300 . ?
C129 H129 0.9300 . ?
C129 C128 1.388(8) . ?
C15 C16 1.412(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C32 1.539(8) . ?
C101 H10G 0.9700 . ?
C101 H10H 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.528(8) . ?
C171 H17C 0.9600 . ?
C171 H17D 0.9600 . ?
C171 H17E 0.9600 . ?
C166 C167 1.403(8) . ?
C188 H18C 0.9700 . ?
C188 H18D 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.499(8) . ?
C141 H14C 0.9700 . ?
C141 H14D 0.9700 . ?
C141 C142 1.503(8) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C100 C93 1.516(7) . ?
C30 C36 1.510(8) . ?
C30 C31 1.395(9) . ?
C30 C29 1.378(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C146 H146 0.9300 . ?
C146 C145 1.381(9) . ?
C146 C147 1.358(10) . ?
C176 C177 1.428(8) . ?
C110 H11G 0.9600 . ?
C110 H11H 0.9600 . ?
C110 H11I 0.9600 . ?
C46 H46 0.9300 . ?
C46 C47 1.368(10) . ?
C46 C45 1.386(7) . ?
C177 C178 1.428(8) . ?
C52 C53 1.409(8) . ?
C161 H16F 0.9600 . ?
C161 H16G 0.9600 . ?
C161 H16H 0.9600 . ?
C111 H11J 0.9600 . ?
C111 H11K 0.9600 . ?
C111 H11L 0.9600 . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?
C123 C120 1.533(8) . ?
C179 H179 0.9300 . ?
C179 C178 1.412(8) . ?
C49 H49 0.9300 . ?
C49 C44 1.372(8) . ?
C49 C48 1.389(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.519(8) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C8 1.556(9) . ?
C69 H69 0.9300 . ?
C69 C64 1.406(9) . ?
C118 C124 1.508(8) . ?
C118 C119 1.395(9) . ?
C2 C7 1.409(8) . ?
N16 H16I 0.8900 . ?
N16 H16J 0.8900 . ?
N16 C193 1.461(5) . ?
C142 H14E 0.9700 . ?
C142 H14F 0.9700 . ?
C121 H12J 0.9600 . ?
C121 H12K 0.9600 . ?
C121 H12L 0.9600 . ?
C121 C120 1.529(9) . ?
C106 C105 1.403(9) . ?
C44 C43 1.521(6) . ?
C44 C45 1.371(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.389(9) . ?
C17 C18 1.404(9) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C125 H12M 0.9700 . ?
C125 H12N 0.9700 . ?
C8 C11 1.537(9) . ?
C8 C10 1.536(9) . ?
C167 H167 0.9300 . ?
C149 H149 0.9300 . ?
C149 C144 1.388(8) . ?
C105 H105 0.9300 . ?
C04B H04B 0.9300 . ?
C04B C05Q 1.385(9) . ?
C04B C05W 1.372(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C20 C16 1.536(9) . ?
C20 C22 1.547(9) . ?
C20 C23 1.533(9) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C43 1.519(7) . ?
C172 H17F 0.9600 . ?
C172 H17G 0.9600 . ?
C172 H17H 0.9600 . ?
C144 C145 1.388(8) . ?
C144 C143 1.528(6) . ?
C183 H18E 0.9600 . ?
C183 H18F 0.9600 . ?
C183 H18G 0.9600 . ?
C183 C182 1.541(11) . ?
C113 H11M 0.9700 . ?
C113 H11N 0.9700 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 C43 1.474(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.374(9) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C162 H16K 0.9600 . ?
C162 H16L 0.9600 . ?
C162 H16M 0.9600 . ?
C162 C156 1.507(8) . ?
C124 H12O 0.9600 . ?
C124 H12P 0.9600 . ?
C124 H12Q 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C157 H157 0.9300 . ?
C157 C156 1.394(9) . ?
C119 H119 0.9300 . ?
C67 H67 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C136 H13L 0.9600 . ?
C136 H13M 0.9600 . ?
C136 H13N 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C6 1.505(9) . ?
C174 H17I 0.9600 . ?
C174 H17J 0.9600 . ?
C174 H17K 0.9600 . ?
C194 C195 1.387(8) . ?
C194 C199 1.384(8) . ?
C194 C193 1.527(7) . ?
C133 H13O 0.9600 . ?
C133 H13P 0.9600 . ?
C133 H13Q 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C18 1.532(9) . ?
C197 H197 0.9300 . ?
C197 C196 1.399(9) . ?
C197 C198 1.379(9) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C31 H31 0.9300 . ?
C135 H13R 0.9600 . ?
C135 H13S 0.9600 . ?
C135 H13T 0.9600 . ?
C182 C178 1.524(9) . ?
C182 C184 1.523(9) . ?
C182 C185 1.538(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.374(10) . ?
C195 H195 0.9300 . ?
C195 C196 1.399(9) . ?
C145 H145 0.9300 . ?
C189 H18H 0.9700 . ?
C189 H18I 0.9700 . ?
C189 C190 1.515(9) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C62 C56 1.506(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C32 1.525(9) . ?
C43 H43 0.9800 . ?
C199 H199 0.9300 . ?
C199 C198 1.382(9) . ?
C147 H147 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.407(8) . ?
C32 C28 1.515(8) . ?
C200 H20A 0.9600 . ?
C200 H20B 0.9600 . ?
C200 H20C 0.9600 . ?
C200 C193 1.529(7) . ?
C05Q H05Q 0.9300 . ?
C05Q C06J 1.365(9) . ?
C109 H10I 0.9600 . ?
C109 H10J 0.9600 . ?
C109 H10K 0.9600 . ?
C45 H45 0.9300 . ?
C150 H15F 0.9600 . ?
C150 H15G 0.9600 . ?
C150 H15H 0.9600 . ?
C150 C143 1.510(6) . ?
C05W C067 1.345(7) . ?
C05W C070 1.540(8) . ?
C48 H48 0.9300 . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 C93 1.476(5) . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
C10 H10F 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C173 H17L 0.9600 . ?
C173 H17M 0.9600 . ?
C173 H17N 0.9600 . ?
C063 C06T 1.3900 . ?
C063 C05N 1.3900 . ?
C063 C06S 1.486(11) . ?
C06T H06T 0.9300 . ?
C06T C05S 1.3900 . ?
C05S H05S 0.9300 . ?
C05S C04R 1.3900 . ?
C04R H04R 0.9300 . ?
C04R C054 1.3900 . ?
C054 H054 0.9300 . ?
C054 C05N 1.3900 . ?
C05N H05N 0.9300 . ?
C94 C93 1.525(6) . ?
C94 C99 1.380(7) . ?
C94 C95 1.391(8) . ?
C93 H93 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C067 H067 0.9300 . ?
C067 C068 1.386(7) . ?
C068 H068 0.9300 . ?
C068 C06J 1.330(7) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C143 H143 0.9800 . ?
C193 H193 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C184 H18J 0.9600 . ?
C184 H18K 0.9600 . ?
C184 H18L 0.9600 . ?
C196 H196 0.9300 . ?
C186 H18M 0.9600 . ?
C186 H18N 0.9600 . ?
C186 H18O 0.9600 . ?
C06J H06J 0.9300 . ?
C198 H198 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C185 H18P 0.9600 . ?
C185 H18Q 0.9600 . ?
C185 H18R 0.9600 . ?
C97 H97 0.9300 . ?
C97 C96 1.359(13) . ?
C97 C98 1.361(12) . ?
C99 H99 0.9300 . ?
C99 C98 1.393(8) . ?
C96 H96 0.9300 . ?
C96 C95 1.382(10) . ?
C06S H06S 0.9800 . ?
C06S N10A 1.275(14) . ?
C06S C202 1.370(14) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C190 H19E 0.9700 . ?
C190 H19F 0.9700 . ?
C070 H070 0.9800 . ?
C070 N17 1.449(8) . ?
C070 C201 1.453(11) . ?
C95 H95 0.9300 . ?
C98 H98 0.9300 . ?
N17 H17O 0.8600 . ?
N17 H17P 0.8600 . ?
C201 H20D 0.9600 . ?
C201 H20E 0.9600 . ?
C201 H20F 0.9600 . ?
N10A H10L 0.8600 . ?
N10A H10M 0.8600 . ?
C202 H20G 0.9600 . ?
C202 H20H 0.9600 . ?
C202 H20I 0.9600 . ?
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
Tb2 O4 C53 C54 161.8(5) . . . . ?
Tb2 O4 C53 C52 -16.9(10) . . . . ?
Tb2 O6 C77 C76 -29.8(9) . . . . ?
Tb2 O6 C77 C78 151.4(5) . . . . ?
Tb2 N5 C87 C88 57.0(5) . . . . ?
Tb2 N5 C51 C52 -74.3(5) . . . . ?
Tb2 N5 C92 C91 13.4(6) . . . . ?
Tb2 N7 C91 C92 58.5(5) . . . . ?
Tb2 N7 C90 C89 12.2(6) . . . . ?
Tb2 N7 C75 C76 -75.4(5) . . . . ?
Tb2 N6 C88 C87 10.5(6) . . . . ?
Tb2 N6 C63 C64 -75.8(5) . . . . ?
Tb2 N6 C89 C90 57.4(5) . . . . ?
Tb2 O5 C65 C66 164.3(5) . . . . ?
Tb2 O5 C65 C64 -16.7(10) . . . . ?
Tb2 N8 C93 C100 -84.1(4) . . . . ?
Tb2 N8 C93 C94 150.7(3) . . . . ?
Tb3 O7 C103 C104 -172.6(5) . . . . ?
Tb3 O7 C103 C102 8.0(10) . . . . ?
Tb3 N11 C140 C139 -57.8(5) . . . . ?
Tb3 N11 C141 C142 -15.2(6) . . . . ?
Tb3 N11 C125 C126 77.6(5) . . . . ?
Tb3 O9 C127 C126 32.2(9) . . . . ?
Tb3 O9 C127 C128 -146.7(5) . . . . ?
Tb3 O8 C115 C114 7.7(10) . . . . ?
Tb3 O8 C115 C116 -170.7(4) . . . . ?
Tb3 N9 C101 C102 75.4(5) . . . . ?
Tb3 N9 C142 C141 -57.7(5) . . . . ?
Tb3 N10 C138 C137 -58.0(5) . . . . ?
Tb3 N10 C139 C140 -10.8(6) . . . . ?
Tb3 N10 C113 C114 80.4(5) . . . . ?
Tb3 N12 C143 C144 166.9(3) 1_455 . . . ?
Tb3 N12 C143 C150 -66.2(4) 1_455 . . . ?
Tb4 O11 C165 C166 167.0(4) . . . . ?
Tb4 O11 C165 C164 -14.4(9) . . . . ?
Tb4 O10 C153 C154 147.1(5) . . . . ?
Tb4 O10 C153 C152 -34.1(8) . . . . ?
Tb4 O12 C177 C176 -8.6(10) . . . . ?
Tb4 O12 C177 C178 170.1(5) . . . . ?
Tb4 N14 C163 C164 -81.3(5) . . . . ?
Tb4 N14 C188 C187 9.3(6) . . . . ?
Tb4 N14 C189 C190 56.8(6) . . . . ?
Tb4 N15 C191 C192 57.8(6) . . . . ?
Tb4 N15 C175 C176 -77.8(6) . . . . ?
Tb4 N15 C190 C189 7.7(6) . . . . ?
Tb4 N13 C151 C152 -76.5(5) . . . . ?
Tb4 N13 C192 C191 14.4(6) . . . . ?
Tb4 N13 C187 C188 57.0(5) . . . . ?
Tb4 N16 C193 C194 172.3(3) . . . . ?
Tb4 N16 C193 C200 -59.5(5) . . . . ?
Tb1 O2 C15 C14 4.8(10) . . . . ?
Tb1 O2 C15 C16 -175.3(5) . . . . ?
Tb1 O1 C3 C4 -156.4(5) . . . . ?
Tb1 O1 C3 C2 22.9(9) . . . . ?
Tb1 O3 C27 C26 23.8(10) . . . . ?
Tb1 O3 C27 C28 -158.3(5) . . . . ?
Tb1 N1 C37 C38 -14.4(6) . . . . ?
Tb1 N1 C42 C41 -59.4(5) . . . . ?
Tb1 N1 C1 C2 76.4(5) . . . . ?
Tb1 N2 C39 C40 -9.4(7) . . . . ?
Tb1 N3 C41 C42 -11.0(6) . . . . ?
Tb1 N3 C40 C39 -57.1(5) . . . . ?
Tb1 N3 C25 C26 76.0(5) . . . . ?
Tb1 N4 C43 C44 162.8(3) . . . . ?
Tb1 N4 C43 C50 -71.9(4) . . . . ?
O11 C165 C166 C170 -4.6(9) . . . . ?
O11 C165 C166 C167 177.1(5) . . . . ?
O11 C165 C164 C169 -177.4(5) . . . . ?
O11 C165 C164 C163 -0.3(8) . . . . ?
O2 C15 C16 C17 -177.0(6) . . . . ?
O2 C15 C16 C20 2.7(9) . . . . ?
C137 N9 C101 C102 -49.1(7) . . . . ?
C137 N9 C142 C141 66.5(6) . . . . ?
O1 C3 C4 C5 179.1(5) . . . . ?
O1 C3 C4 C8 -3.5(9) . . . . ?
O1 C3 C2 C1 6.2(8) . . . . ?
O1 C3 C2 C7 -179.5(5) . . . . ?
N11 C141 C142 N9 49.6(7) . . . . ?
O9 C127 C128 C132 -4.2(9) . . . . ?
O9 C127 C128 C129 178.0(6) . . . . ?
O10 C153 C152 C151 -3.1(8) . . . . ?
O10 C153 C152 C157 179.7(5) . . . . ?
N5 C87 C88 N6 -47.1(7) . . . . ?
N5 C51 C52 C57 -130.2(6) . . . . ?
N5 C51 C52 C53 56.0(8) . . . . ?
N7 C91 C92 N5 -49.6(6) . . . . ?
N7 C90 C89 N6 -47.9(7) . . . . ?
O12 C177 C178 C179 176.9(6) . . . . ?
O12 C177 C178 C182 -3.3(10) . . . . ?
C54 C55 C56 C57 -0.3(10) . . . . ?
C54 C55 C56 C62 -176.6(6) . . . . ?
O8 C115 C116 C117 -179.5(5) . . . . ?
O8 C115 C116 C120 3.1(9) . . . . ?
N6 C63 C64 C65 55.2(8) . . . . ?
N6 C63 C64 C69 -129.2(6) . . . . ?
N9 C137 C138 N10 46.9(7) . . . . ?
O3 C27 C26 C25 3.3(8) . . . . ?
O3 C27 C26 C31 179.2(6) . . . . ?
O3 C27 C28 C29 -177.7(5) . . . . ?
O3 C27 C28 C32 0.3(9) . . . . ?
O5 C65 C64 C63 -1.4(9) . . . . ?
O5 C65 C64 C69 -176.8(6) . . . . ?
C3 C4 C5 C6 0.0(9) . . . . ?
C3 C4 C8 C9 -62.9(7) . . . . ?
C3 C4 C8 C11 178.6(6) . . . . ?
C3 C4 C8 C10 59.7(7) . . . . ?
C3 C2 C7 C6 0.7(9) . . . . ?
C27 C26 C25 N3 -60.1(7) . . . . ?
C27 C26 C31 C30 -2.7(9) . . . . ?
C66 C65 C64 C63 177.7(5) . . . . ?
C66 C65 C64 C69 2.3(9) . . . . ?
C14 C13 N2 Tb1 77.5(5) . . . . ?
C14 C13 N2 C38 -170.1(5) . . . . ?
C14 C13 N2 C39 -48.0(7) . . . . ?
C14 C19 C18 C17 1.3(10) . . . . ?
C14 C19 C18 C24 -179.3(6) . . . . ?
C14 C15 C16 C17 2.9(9) . . . . ?
C14 C15 C16 C20 -177.4(6) . . . . ?
N14 C163 C164 C169 -125.7(6) . . . . ?
N14 C163 C164 C165 57.2(8) . . . . ?
N14 C189 C190 N15 -44.9(7) . . . . ?
N15 C191 C192 N13 -49.2(7) . . . . ?
N15 C175 C176 C181 -131.4(6) . . . . ?
N15 C175 C176 C177 55.0(8) . . . . ?
N10 C139 C140 N11 47.4(7) . . . . ?
C87 N5 C51 C52 173.2(5) . . . . ?
C87 N5 C92 C91 131.4(5) . . . . ?
C154 C153 C152 C151 175.8(5) . . . . ?
C154 C153 C152 C157 -1.4(9) . . . . ?
C154 C155 C156 C162 179.8(6) . . . . ?
C154 C155 C156 C157 -0.5(10) . . . . ?
C169 C168 C167 C166 1.5(9) . . . . ?
C191 N15 C175 C176 169.2(5) . . . . ?
C191 N15 C190 C189 128.5(5) . . . . ?
C114 C115 C116 C117 2.1(8) . . . . ?
C114 C115 C116 C120 -175.3(5) . . . . ?
C88 N6 C63 C64 48.7(7) . . . . ?
C88 N6 C89 C90 -67.2(6) . . . . ?
C38 N2 C39 C40 -129.6(6) . . . . ?
C163 N14 C188 C187 -109.1(6) . . . . ?
C163 N14 C189 C190 166.3(5) . . . . ?
N13 C151 C152 C153 64.0(7) . . . . ?
N13 C151 C152 C157 -118.8(6) . . . . ?
N13 C187 C188 N14 -46.0(7) . . . . ?
C153 C154 C155 C156 0.3(9) . . . . ?
C153 C154 C158 C159 67.1(7) . . . . ?
C153 C154 C158 C160 -175.8(5) . . . . ?
C153 C154 C158 C161 -54.6(7) . . . . ?
C153 C152 C157 C156 1.3(10) . . . . ?
C170 C166 C167 C168 -178.1(6) . . . . ?
C115 C114 C113 N10 -57.7(8) . . . . ?
C115 C114 C119 C118 -0.4(9) . . . . ?
C115 C116 C117 C118 -0.5(9) . . . . ?
C115 C116 C120 C122 68.5(7) . . . . ?
C115 C116 C120 C123 -171.6(5) . . . . ?
C115 C116 C120 C121 -51.8(7) . . . . ?
C91 N7 C90 C89 131.7(5) . . . . ?
C91 N7 C75 C76 171.7(5) . . . . ?
C138 C137 N9 Tb3 -9.5(6) . . . . ?
C138 C137 N9 C101 110.6(6) . . . . ?
C138 C137 N9 C142 -130.1(5) . . . . ?
C138 N10 C139 C140 -131.0(5) . . . . ?
C138 N10 C113 C114 -168.7(5) . . . . ?
C116 C117 C118 C124 175.7(6) . . . . ?
C116 C117 C118 C119 -1.6(9) . . . . ?
N1 C1 C2 C3 -62.1(7) . . . . ?
N1 C1 C2 C7 123.5(6) . . . . ?
C55 C54 C58 C59 -113.4(7) . . . . ?
C55 C54 C58 C61 126.7(6) . . . . ?
C55 C54 C58 C60 6.9(8) . . . . ?
C55 C54 C53 O4 178.3(6) . . . . ?
C55 C54 C53 C52 -3.0(9) . . . . ?
C13 C14 C19 C18 174.1(6) . . . . ?
C13 C14 C15 O2 3.6(9) . . . . ?
C13 C14 C15 C16 -176.2(6) . . . . ?
C13 N2 C39 C40 110.5(6) . . . . ?
C151 N13 C192 C191 -105.2(6) . . . . ?
C151 N13 C187 C188 169.8(5) . . . . ?
C151 C152 C157 C156 -175.9(6) . . . . ?
N2 C38 C37 N1 50.1(7) . . . . ?
N2 C39 C40 N3 46.5(7) . . . . ?
C26 C27 C28 C29 0.2(8) . . . . ?
C26 C27 C28 C32 178.2(5) . . . . ?
C81 C76 C75 N7 -122.1(6) . . . . ?
C81 C76 C77 O6 -179.4(5) . . . . ?
C81 C76 C77 C78 -0.5(9) . . . . ?
C81 C80 C79 C78 0.5(10) . . . . ?
C102 C107 C106 C112 -179.6(6) . . . . ?
C102 C107 C106 C105 1.8(10) . . . . ?
C37 C38 N2 Tb1 -58.8(5) . . . . ?
C37 C38 N2 C13 -170.5(5) . . . . ?
C37 C38 N2 C39 66.5(6) . . . . ?
C37 N1 C42 C41 65.0(6) . . . . ?
C37 N1 C1 C2 -49.3(7) . . . . ?
C51 N5 C87 C88 171.3(5) . . . . ?
C51 N5 C92 C91 -109.0(5) . . . . ?
C51 C52 C53 O4 -3.9(8) . . . . ?
C51 C52 C53 C54 177.3(5) . . . . ?
C107 C102 C103 O7 178.0(6) . . . . ?
C107 C102 C103 C104 -1.4(9) . . . . ?
C107 C102 C101 N9 131.6(6) . . . . ?
C107 C106 C105 C104 -1.0(10) . . . . ?
C130 C129 C128 C132 -177.9(6) . . . . ?
C130 C129 C128 C127 -0.1(9) . . . . ?
C90 N7 C91 C92 -66.6(6) . . . . ?
C90 N7 C75 C76 49.8(7) . . . . ?
C103 C104 C108 C110 61.8(9) . . . . ?
C103 C104 C108 C111 -179.1(6) . . . . ?
C103 C104 C108 C109 -59.0(8) . . . . ?
C103 C104 C105 C106 -1.0(10) . . . . ?
C103 C102 C107 C106 -0.6(10) . . . . ?
C103 C102 C101 N9 -52.0(8) . . . . ?
C35 C32 C28 C27 177.3(6) . . . . ?
C35 C32 C28 C29 -4.8(8) . . . . ?
C152 C157 C156 C155 -0.3(10) . . . . ?
C152 C157 C156 C162 179.4(6) . . . . ?
C175 N15 C191 C192 169.4(5) . . . . ?
C175 N15 C190 C189 -111.1(6) . . . . ?
C175 C176 C177 O12 -3.3(9) . . . . ?
C175 C176 C177 C178 177.9(6) . . . . ?
C192 N13 C151 C152 49.3(7) . . . . ?
C192 N13 C187 C188 -69.8(6) . . . . ?
C70 C66 C65 O5 -1.2(9) . . . . ?
C70 C66 C65 C64 179.7(6) . . . . ?
C70 C66 C67 C68 178.4(7) . . . . ?
C65 C66 C70 C72 -174.6(6) . . . . ?
C65 C66 C70 C73 -53.8(8) . . . . ?
C65 C66 C70 C71 68.4(7) . . . . ?
C65 C66 C67 C68 -0.8(10) . . . . ?
C155 C154 C153 O10 179.4(5) . . . . ?
C155 C154 C153 C152 0.7(8) . . . . ?
C155 C154 C158 C159 -110.5(6) . . . . ?
C155 C154 C158 C160 6.7(8) . . . . ?
C155 C154 C158 C161 127.8(6) . . . . ?
N3 C41 C42 N1 49.3(7) . . . . ?
C58 C54 C55 C56 177.2(6) . . . . ?
C58 C54 C53 O4 2.5(9) . . . . ?
C58 C54 C53 C52 -178.7(5) . . . . ?
C117 C116 C120 C122 -108.8(6) . . . . ?
C117 C116 C120 C123 11.1(8) . . . . ?
C117 C116 C120 C121 130.9(6) . . . . ?
C117 C118 C119 C114 2.0(9) . . . . ?
C68 C69 C64 C65 -1.7(10) . . . . ?
C68 C69 C64 C63 -177.2(6) . . . . ?
C134 C132 C128 C127 57.4(7) . . . . ?
C134 C132 C128 C129 -124.9(6) . . . . ?
C82 C78 C79 C80 175.6(6) . . . . ?
C82 C78 C77 O6 3.2(9) . . . . ?
C82 C78 C77 C76 -175.5(5) . . . . ?
C4 C3 C2 C1 -174.4(5) . . . . ?
C4 C3 C2 C7 -0.1(9) . . . . ?
C4 C5 C6 C7 0.6(10) . . . . ?
C4 C5 C6 C12 -179.6(6) . . . . ?
C57 C52 C53 O4 -177.7(5) . . . . ?
C57 C52 C53 C54 3.5(8) . . . . ?
C126 C127 C128 C132 176.9(5) . . . . ?
C126 C127 C128 C129 -0.8(9) . . . . ?
C131 C130 C129 C128 0.8(10) . . . . ?
C131 C126 C127 O9 -177.8(6) . . . . ?
C131 C126 C127 C128 1.2(9) . . . . ?
C131 C126 C125 N11 115.5(6) . . . . ?
C187 N13 C151 C152 170.5(5) . . . . ?
C187 N13 C192 C191 135.2(5) . . . . ?
C158 C154 C153 O10 1.8(9) . . . . ?
C158 C154 C153 C152 -177.0(5) . . . . ?
C158 C154 C155 C156 177.9(6) . . . . ?
C19 C14 C13 N2 131.8(6) . . . . ?
C19 C14 C15 O2 178.1(6) . . . . ?
C19 C14 C15 C16 -1.7(9) . . . . ?
C75 N7 C91 C92 172.0(5) . . . . ?
C75 N7 C90 C89 -108.1(6) . . . . ?
C75 C76 C81 C80 -177.9(6) . . . . ?
C75 C76 C77 O6 -1.2(8) . . . . ?
C75 C76 C77 C78 177.7(5) . . . . ?
C165 C166 C167 C168 0.2(9) . . . . ?
C112 C106 C105 C104 -179.6(7) . . . . ?
C5 C4 C8 C9 114.4(6) . . . . ?
C5 C4 C8 C11 -4.1(9) . . . . ?
C5 C4 C8 C10 -122.9(6) . . . . ?
C41 N3 C40 C39 68.8(6) . . . . ?
C41 N3 C25 C26 -48.5(7) . . . . ?
C139 N10 C138 C137 68.8(6) . . . . ?
C139 N10 C113 C114 -46.2(7) . . . . ?
C92 N5 C87 C88 -67.0(6) . . . . ?
C92 N5 C51 C52 52.0(7) . . . . ?
C181 C180 C179 C178 1.8(10) . . . . ?
C181 C176 C177 O12 -176.6(6) . . . . ?
C181 C176 C177 C178 4.6(9) . . . . ?
C180 C181 C176 C175 -175.0(6) . . . . ?
C180 C181 C176 C177 -1.6(10) . . . . ?
C180 C179 C178 C177 1.4(10) . . . . ?
C180 C179 C178 C182 -178.4(7) . . . . ?
C148 C149 C144 C145 0.1(9) . . . . ?
C148 C149 C144 C143 -179.4(5) . . . . ?
C108 C104 C103 O7 2.8(10) . . . . ?
C108 C104 C103 C102 -177.8(6) . . . . ?
C108 C104 C105 C106 179.0(7) . . . . ?
C21 C20 C16 C15 -53.3(8) . . . . ?
C21 C20 C16 C17 126.4(6) . . . . ?
C168 C169 C164 C163 -176.7(6) . . . . ?
C168 C169 C164 C165 0.4(9) . . . . ?
C42 N1 C37 C38 -133.0(5) . . . . ?
C42 N1 C1 C2 -172.3(5) . . . . ?
C140 N11 C141 C142 -134.3(5) . . . . ?
C140 N11 C125 C126 -169.4(5) . . . . ?
C127 C126 C131 C130 -0.5(10) . . . . ?
C127 C126 C125 N11 -66.8(7) . . . . ?
C79 C78 C82 C85 130.1(6) . . . . ?
C79 C78 C82 C84 8.7(9) . . . . ?
C79 C78 C82 C83 -109.5(6) . . . . ?
C79 C78 C77 O6 179.5(5) . . . . ?
C79 C78 C77 C76 0.7(8) . . . . ?
C79 C80 C81 C76 -0.3(9) . . . . ?
C129 C130 C131 C126 -0.5(10) . . . . ?
C15 C14 C13 N2 -53.7(8) . . . . ?
C15 C14 C19 C18 -0.4(10) . . . . ?
C34 C32 C28 C27 57.3(7) . . . . ?
C34 C32 C28 C29 -124.8(6) . . . . ?
C101 N9 C142 C141 -171.1(5) . . . . ?
C101 C102 C107 C106 175.8(6) . . . . ?
C101 C102 C103 O7 1.7(9) . . . . ?
C101 C102 C103 C104 -177.8(6) . . . . ?
C171 C170 C166 C165 53.5(7) . . . . ?
C171 C170 C166 C167 -128.3(6) . . . . ?
C166 C165 C164 C169 1.3(9) . . . . ?
C166 C165 C164 C163 178.4(5) . . . . ?
C188 N14 C163 C164 44.3(7) . . . . ?
C188 N14 C189 C190 -69.6(7) . . . . ?
C1 N1 C37 C38 106.5(6) . . . . ?
C1 N1 C42 C41 -171.9(5) . . . . ?
C1 C2 C7 C6 175.1(6) . . . . ?
C141 N11 C140 C139 66.5(6) . . . . ?
C141 N11 C125 C126 -46.5(7) . . . . ?
C30 C29 C28 C27 -0.1(9) . . . . ?
C30 C29 C28 C32 -178.2(6) . . . . ?
C40 N3 C41 C42 -131.4(5) . . . . ?
C40 N3 C25 C26 -172.1(5) . . . . ?
C176 C181 C180 C179 -1.7(10) . . . . ?
C176 C181 C180 C186 179.0(6) . . . . ?
C176 C177 C178 C179 -4.4(9) . . . . ?
C176 C177 C178 C182 175.4(6) . . . . ?
C46 C47 C48 C49 -1.0(12) . . . . ?
C164 C169 C168 C167 -1.8(9) . . . . ?
C164 C169 C168 C174 176.9(6) . . . . ?
C164 C165 C166 C170 176.7(5) . . . . ?
C164 C165 C166 C167 -1.6(8) . . . . ?
C52 C57 C56 C55 0.9(9) . . . . ?
C52 C57 C56 C62 177.1(6) . . . . ?
C49 C44 C43 C50 -75.4(7) . . . . ?
C49 C44 C43 N4 49.4(7) . . . . ?
C49 C44 C45 C46 -1.2(9) . . . . ?
C77 C76 C81 C80 0.3(9) . . . . ?
C77 C76 C75 N7 59.7(7) . . . . ?
C77 C78 C82 C85 -53.7(8) . . . . ?
C77 C78 C82 C84 -175.1(6) . . . . ?
C77 C78 C82 C83 66.7(7) . . . . ?
C77 C78 C79 C80 -0.7(9) . . . . ?
C63 N6 C88 C87 -109.4(6) . . . . ?
C63 N6 C89 C90 170.6(5) . . . . ?
C89 N6 C88 C87 130.7(5) . . . . ?
C89 N6 C63 C64 170.6(5) . . . . ?
C69 C68 C67 C66 1.5(11) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C2 C3 C4 C8 177.2(6) . . . . ?
C2 C7 C6 C5 -0.9(10) . . . . ?
C2 C7 C6 C12 179.3(6) . . . . ?
C142 N9 C101 C102 -170.0(5) . . . . ?
C44 C49 C48 C47 -1.6(13) . . . . ?
C125 N11 C140 C139 -169.8(5) . . . . ?
C125 N11 C141 C142 103.0(6) . . . . ?
C125 C126 C131 C130 177.1(6) . . . . ?
C125 C126 C127 O9 4.6(9) . . . . ?
C125 C126 C127 C128 -176.5(5) . . . . ?
C8 C4 C5 C6 -177.4(6) . . . . ?
C149 C148 C147 C146 0.4(10) . . . . ?
C149 C144 C145 C146 0.1(9) . . . . ?
C149 C144 C143 N12 -75.1(6) . . . . ?
C149 C144 C143 C150 160.1(5) . . . . ?
C105 C104 C103 O7 -177.3(6) . . . . ?
C105 C104 C103 C102 2.2(9) . . . . ?
C105 C104 C108 C110 -118.2(7) . . . . ?
C105 C104 C108 C111 0.9(9) . . . . ?
C105 C104 C108 C109 121.0(7) . . . . ?
C53 C54 C55 C56 1.4(10) . . . . ?
C53 C54 C58 C59 62.3(7) . . . . ?
C53 C54 C58 C61 -57.6(8) . . . . ?
C53 C54 C58 C60 -177.4(6) . . . . ?
C04B C05Q C06J C068 0.6(8) . . . . ?
C04B C05W C067 C068 -0.1(8) . . . . ?
C04B C05W C070 N17 -143.7(5) . . . . ?
C04B C05W C070 C201 93.6(8) . . . . ?
C36 C30 C31 C26 -178.3(6) . . . . ?
C36 C30 C29 C28 179.7(6) . . . . ?
C172 C170 C166 C165 174.0(5) . . . . ?
C172 C170 C166 C167 -7.8(8) . . . . ?
C183 C182 C178 C177 57.2(9) . . . . ?
C183 C182 C178 C179 -123.0(7) . . . . ?
C113 N10 C138 C137 -167.7(5) . . . . ?
C113 N10 C139 C140 108.2(6) . . . . ?
C113 C114 C115 O8 4.7(8) . . . . ?
C113 C114 C115 C116 -176.8(5) . . . . ?
C113 C114 C119 C118 174.9(5) . . . . ?
C120 C116 C117 C118 176.9(6) . . . . ?
C86 C80 C81 C76 -179.9(6) . . . . ?
C86 C80 C79 C78 -179.9(7) . . . . ?
C124 C118 C119 C114 -175.3(6) . . . . ?
C25 C26 C31 C30 173.2(6) . . . . ?
C25 N3 C41 C42 107.5(5) . . . . ?
C25 N3 C40 C39 -168.4(5) . . . . ?
C119 C114 C115 O8 179.8(5) . . . . ?
C119 C114 C115 C116 -1.7(9) . . . . ?
C119 C114 C113 N10 127.0(6) . . . . ?
C67 C66 C70 C72 6.2(9) . . . . ?
C67 C66 C70 C73 127.0(7) . . . . ?
C67 C66 C70 C71 -110.7(6) . . . . ?
C67 C66 C65 O5 178.0(6) . . . . ?
C67 C66 C65 C64 -1.1(9) . . . . ?
C67 C68 C69 C64 -0.3(11) . . . . ?
C136 C130 C131 C126 178.5(7) . . . . ?
C136 C130 C129 C128 -178.2(6) . . . . ?
C174 C168 C167 C166 -177.2(6) . . . . ?
C194 C195 C196 C197 -1.9(10) . . . . ?
C194 C199 C198 C197 -0.9(10) . . . . ?
C133 C132 C128 C127 -63.5(7) . . . . ?
C133 C132 C128 C129 114.3(6) . . . . ?
C31 C26 C25 N3 123.8(6) . . . . ?
C31 C30 C29 C28 -1.2(10) . . . . ?
C135 C132 C128 C127 175.6(5) . . . . ?
C135 C132 C128 C129 -6.7(8) . . . . ?
C47 C46 C45 C44 -1.4(10) . . . . ?
C195 C194 C199 C198 2.0(9) . . . . ?
C195 C194 C193 N16 -178.5(4) . . . . ?
C195 C194 C193 C200 55.3(6) . . . . ?
C145 C146 C147 C148 -0.2(10) . . . . ?
C145 C144 C143 N12 105.4(5) . . . . ?
C145 C144 C143 C150 -19.5(7) . . . . ?
C189 N14 C163 C164 167.9(5) . . . . ?
C189 N14 C188 C187 129.8(5) . . . . ?
C33 C32 C28 C27 -63.7(7) . . . . ?
C33 C32 C28 C29 114.2(6) . . . . ?
C56 C57 C52 C51 -176.4(6) . . . . ?
C56 C57 C52 C53 -2.5(9) . . . . ?
C43 C44 C45 C46 -178.1(5) . . . . ?
C199 C194 C195 C196 -0.6(9) . . . . ?
C199 C194 C193 N16 -2.9(7) . . . . ?
C199 C194 C193 C200 -129.1(6) . . . . ?
C147 C148 C149 C144 -0.4(10) . . . . ?
C147 C146 C145 C144 -0.1(10) . . . . ?
C29 C30 C31 C26 2.6(9) . . . . ?
C05Q C04B C05W C067 0.8(8) . . . . ?
C05Q C04B C05W C070 179.6(5) . . . . ?
C45 C46 C47 C48 2.4(11) . . . . ?
C45 C44 C43 C50 101.3(6) . . . . ?
C45 C44 C43 N4 -133.9(5) . . . . ?
C05W C04B C05Q C06J -1.0(8) . . . . ?
C05W C067 C068 C06J -0.4(8) . . . . ?
C48 C49 C44 C43 179.6(7) . . . . ?
C48 C49 C44 C45 2.7(11) . . . . ?
C16 C17 C18 C19 0.0(11) . . . . ?
C16 C17 C18 C24 -179.5(7) . . . . ?
C173 C170 C166 C165 -67.1(7) . . . . ?
C173 C170 C166 C167 111.1(6) . . . . ?
C063 C06T C05S C04R 0.0 . . . . ?
C06T C063 C05N C054 0.0 . . . . ?
C06T C063 C06S N10A 81.9(17) . . . . ?
C06T C063 C06S C202 -86.6(14) . . . . ?
C06T C05S C04R C054 0.0 . . . . ?
C05S C04R C054 C05N 0.0 . . . . ?
C04R C054 C05N C063 0.0 . . . . ?
C05N C063 C06T C05S 0.0 . . . . ?
C05N C063 C06S N10A -94.5(16) . . . . ?
C05N C063 C06S C202 97.1(15) . . . . ?
C94 C99 C98 C97 -3.0(12) . . . . ?
C93 C94 C99 C98 179.3(6) . . . . ?
C93 C94 C95 C96 -177.1(6) . . . . ?
C22 C20 C16 C15 67.5(7) . . . . ?
C22 C20 C16 C17 -112.8(6) . . . . ?
C067 C05W C070 N17 35.0(7) . . . . ?
C067 C05W C070 C201 -87.6(8) . . . . ?
C067 C068 C06J C05Q 0.1(8) . . . . ?
C74 C68 C69 C64 178.4(7) . . . . ?
C74 C68 C67 C66 -177.1(7) . . . . ?
C143 C144 C145 C146 179.7(5) . . . . ?
C193 C194 C195 C196 175.2(5) . . . . ?
C193 C194 C199 C198 -173.6(5) . . . . ?
C23 C20 C16 C15 -174.3(6) . . . . ?
C23 C20 C16 C17 5.3(9) . . . . ?
C184 C182 C178 C177 177.2(7) . . . . ?
C184 C182 C178 C179 -3.0(10) . . . . ?
C18 C17 C16 C15 -2.1(10) . . . . ?
C18 C17 C16 C20 178.2(6) . . . . ?
C196 C197 C198 C199 -1.7(10) . . . . ?
C186 C180 C179 C178 -178.9(6) . . . . ?
C198 C197 C196 C195 3.0(10) . . . . ?
C185 C182 C178 C177 -64.1(8) . . . . ?
C185 C182 C178 C179 115.7(7) . . . . ?
C97 C96 C95 C94 -1.6(13) . . . . ?
C99 C94 C93 C100 -74.2(7) . . . . ?
C99 C94 C93 N8 49.9(7) . . . . ?
C99 C94 C95 C96 0.8(10) . . . . ?
C96 C97 C98 C99 2.2(13) . . . . ?
C28 C27 C26 C25 -174.7(5) . . . . ?
C28 C27 C26 C31 1.2(9) . . . . ?
C06S C063 C06T C05S -176.4(6) . . . . ?
C06S C063 C05N C054 176.3(6) . . . . ?
C190 N15 C191 C192 -66.6(6) . . . . ?
C190 N15 C175 C176 45.8(7) . . . . ?
C070 C05W C067 C068 -178.8(5) . . . . ?
C95 C94 C93 C100 103.8(6) . . . . ?
C95 C94 C93 N8 -132.2(5) . . . . ?
C95 C94 C99 C98 1.4(10) . . . . ?
C98 C97 C96 C95 0.1(14) . . . . ?
