#------------------------------------------------------------------------------
#$Date: 2021-12-07 04:39:05 +0100 (mar 07 de dic de 2021) $
#$Revision: 271190 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/09/7060993.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_7060993
loop_
_publ_author_name
'Chen, Changjuan'
'Zhang, Aijiang'
_publ_section_title
;
 Radii-dependent self-assembly polynuclear lanthanide complexes as
 catalysts for CO2 transformation into cyclic carbonates
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20155
_journal_page_last               20163
_journal_paper_doi               10.1039/D1NJ03652A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety
'2(C92 H84 N19 O23 Tb5), 5(C6 H15 N), 14(H2 O)'
_chemical_formula_sum            'C214 H271 N43 O60 Tb10'
_chemical_formula_weight         5994.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-08-31
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_audit_update_record
;
2021-09-25 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.087(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   36.9338(14)
_cell_length_b                   20.8248(13)
_cell_length_c                   21.7478(13)
_cell_measurement_reflns_used    6888
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      20.45
_cell_measurement_theta_min      2.18
_cell_volume                     16414.9(16)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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      291.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            108533
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_min         1.124
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       block
_exptl_crystal_F_000             5972
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1832
_refine_ls_number_reflns         37300
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0393P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22442
_reflns_number_total             37300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03652a2.cif
_cod_data_source_block           201312277aa
_cod_depositor_comments
'Adding full bibliography for 7060989--7060993.cif.'
_cod_database_code               7060993
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.811
_shelx_estimated_absorpt_t_min   0.779
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H14D,H14E} of O14W, {H15C,H15D} of O15W, {H12H,H12I} of
  O12W, {H17B,H17C} of O17W, {H19A,H19B} of O19W, {H11Z,HB} of O11W, {H18A,
  H18B} of O18W, {H16A,H16B} of O16W, {H20A,H20B} of O20W, {H22A,H22B} of O22W,
  {H23A,H23B} of O23W, {H8WA,H8WB} of O8W, {H21A,H21B} of O21W, {H7WA,H7WB} of
  O7W, {H9WA,H9WB} of O9W, {H13A,H13B} of O13W, {H1WA,H1WB} of O1W, {H6WA,H6WB}
  of O6W, {H2WA,H2WB} of O2W, {H4WA,H4WB} of O4W, {H3WA,H3WB} of O3W, {H5WA,
  H5WB} of O5W, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H10Z,HA} of O10W
2. Shared sites
{O6, O6A}
{N7, N7A}
{O22, O22A}
{N4, N4A}
{O23, O23A}
{N1, N1A}
3. Uiso/Uaniso restraints and constraints
Uanis(O16W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: N1(0.5) N4(0.5) N7(0.5) O6(0.5) O22(0.5) O23(0.5) C93(0.5)
 H93A(0.5) H93B(0.5) H93C(0.5) C94(0.5) H94A(0.5) H94B(0.5) C95(0.5) H95A(0.5)
 H95B(0.5) H95C(0.5) C96(0.5) H96A(0.5) H96B(0.5) C97(0.5) H97A(0.5) H97B(0.5)
 H97C(0.5) C98(0.5) H98A(0.5) H98B(0.5) C99(0.5) H99A(0.5) H99B(0.5) H99C(0.5)
 C100(0.5) H10A(0.5) H10B(0.5) C101(0.5) H10C(0.5) H10D(0.5) H10E(0.5)
 C102(0.5) H10F(0.5) H10G(0.5) C103(0.5) H10H(0.5) H10I(0.5) H10J(0.5)
 C104(0.5) H10K(0.5) H10L(0.5) C105(0.5) H10M(0.5) H10N(0.5) H10O(0.5)
 C106(0.5) H10P(0.5) H10Q(0.5) C107(0.5) H10R(0.5) H10S(0.5) H10T(0.5)
 C108(0.5) H10U(0.5) H10V(0.5) C109(0.5) H10W(0.5) H10X(0.5) H10Y(0.5)
 C110(0.5) H11B(0.5) H11C(0.5) C111(0.5) H11D(0.5) H11E(0.5) H11F(0.5)
 C112(0.5) H11G(0.5) H11H(0.5) C113(0.5) H11I(0.5) H11J(0.5) H11K(0.5)
 C114(0.5) H11L(0.5) H11M(0.5) C115(0.5) H11N(0.5) H11O(0.5) H11P(0.5)
 C116(0.5) H11Q(0.5) H11R(0.5) C117(0.5) H11S(0.5) H11T(0.5) H11U(0.5)
 C118(0.5) H11V(0.5) H11W(0.5) C119(0.5) H11X(0.5) H11Y(0.5) H(0.5) C120(0.5)
 H12A(0.5) H12B(0.5) C121(0.5) H12C(0.5) H12D(0.5) H12E(0.5) C122(0.5)
 H12F(0.5) H12G(0.5) N20(0.5) N21(0.5) N22(0.5) N23(0.5) N24(0.5) O1W(0.4)
 H1WA(0.4) H1WB(0.4) O2W(0.3) H2WA(0.3) H2WB(0.3) O3W(0.3) H3WA(0.3) H3WB(0.3)
 O4W(0.3) H4WA(0.3) H4WB(0.3) O5W(0.3) H5WA(0.3) H5WB(0.3) O6W(0.3) H6WA(0.3)
 H6WB(0.3) O7W(0.3) H7WA(0.3) H7WB(0.3) O8W(0.3) H8WA(0.3) H8WB(0.3) O9W(0.3)
 H9WA(0.3) H9WB(0.3) O10W(0.3) H10Z(0.3) HA(0.3) O11W(0.3) H11Z(0.3) HB(0.3)
 O12W(0.3) H12H(0.3) H12I(0.3) O13W(0.3) H13A(0.3) H13B(0.3) O14W(0.3)
 H14D(0.3) H14E(0.3) O15W(0.3) H15C(0.3) H15D(0.3) O16W(0.3) H16A(0.3)
 H16B(0.3) O17W(0.3) H17B(0.3) H17C(0.3) O18W(0.3) H18A(0.3) H18B(0.3)
 O19W(0.3) H19A(0.3) H19B(0.3) O20W(0.3) H20A(0.3) H20B(0.3) O21W(0.3)
 H21A(0.3) H21B(0.3) O22W(0.3) H22A(0.3) H22B(0.3) O23W(0.3) H23A(0.3)
 H23B(0.3) O6A(0.5) N7A(0.5) O22A(0.5) N4A(0.5) O23A(0.5) N1A(0.5)
5.a Riding coordinates:
 C111(H11D,H11E,H11F), O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB),
 O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB),
  O9W(H9WA,H9WB), O10W(H10Z,HA), O11W(H11Z,HB), O12W(H12H,H12I), O13W(H13A,
 H13B), O14W(H14D,H14E), O15W(H15C,H15D), O16W(H16A,H16B), O17W(H17B,H17C),
 O18W(H18A,H18B), O19W(H19A,H19B), O20W(H20A,H20B), O21W(H21A,H21B), O22W(H22A,
 H22B), O23W(H23A,H23B)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C30(H30A,H30B), C45(H45A,H45B), C60(H60A,H60B), C75(H75A,
 H75B), C90(H90A,H90B), C94(H94A,H94B), C96(H96A,H96B), C98(H98A,H98B),
 C100(H10A,H10B), C102(H10F,H10G), C104(H10K,H10L), C106(H10P,H10Q), C108(H10U,
 H10V), C110(H11B,H11C), C112(H11G,H11H), C114(H11L,H11M), C116(H11Q,H11R),
 C118(H11V,H11W), C120(H12A,H12B), C122(H12F,H12G)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C16(H16), C17(H17),
 C19(H19), C20(H20), C22(H22), C24(H24), C26(H26), C31(H31), C32(H32), C34(H34),
  C35(H35), C37(H37), C39(H39), C41(H41), C46(H46), C47(H47), C49(H49),
 C50(H50), C52(H52), C54(H54), C56(H56), C61(H61), C62(H62), C64(H64), C65(H65),
  C67(H67), C69(H69), C71(H71), C76(H76), C77(H77), C79(H79), C80(H80),
 C82(H82), C86(H86), C88(H88), N2(H2A), N5(H5A), N8(H8), N11(H11A), N14(H14),
 N17(H17A)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C29(H29A,H29B,H29C), C44(H44A,H44B,H44C), C59(H59A,H59B,
 H59C), C74(H74A,H74B,H74C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C92(H92A,
 H92B,H92C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C97(H97A,H97B,H97C),
 C99(H99A,H99B,H99C), C101(H10C,H10D,H10E), C103(H10H,H10I,H10J), C105(H10M,
 H10N,H10O), C107(H10R,H10S,H10T), C109(H10W,H10X,H10Y), C113(H11I,H11J,H11K),
 C115(H11N,H11O,H11P), C117(H11S,H11T,H11U), C119(H11X,H11Y,H), C121(H12C,H12D,
 H12E)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.83698(17) 0.3061(3) 0.1364(3) 0.0784(19) Uani 1 1 d . . . . .
H1 H 0.862603 0.300973 0.136927 0.094 Uiso 1 1 calc R U . A 1
C2 C 0.82710(15) 0.3400(3) 0.1867(3) 0.0633(16) Uani 1 1 d . . . . .
H2 H 0.845278 0.353421 0.221358 0.076 Uiso 1 1 calc R U . . .
C3 C 0.79062(14) 0.3529(3) 0.1842(2) 0.0510(13) Uani 1 1 d . . . . .
C4 C 0.76621(15) 0.3303(3) 0.1329(2) 0.0593(15) Uani 1 1 d . . . . .
H4 H 0.740725 0.339832 0.129044 0.071 Uiso 1 1 calc R U . . .
C5 C 0.77708(16) 0.2954(3) 0.0885(2) 0.0630(15) Uani 1 1 d . . . . .
H5 H 0.759097 0.279323 0.054887 0.076 Uiso 1 1 calc R U . B 1
C6 C 0.77987(14) 0.3919(2) 0.2333(2) 0.0498(13) Uani 1 1 d . . . . .
C7 C 0.70811(13) 0.4806(3) 0.2740(2) 0.0560(14) Uani 1 1 d . . . . .
H7 H 0.691200 0.472930 0.235945 0.067 Uiso 1 1 calc R U . . .
C8 C 0.69368(13) 0.5168(3) 0.3204(2) 0.0514(13) Uani 1 1 d . . . . .
C9 C 0.65849(14) 0.5433(3) 0.2952(2) 0.0557(14) Uani 1 1 d . . . . .
H9 H 0.647071 0.536775 0.252598 0.067 Uiso 1 1 calc R U . . .
C10 C 0.64157(15) 0.5791(3) 0.3355(3) 0.0627(15) Uani 1 1 d . . . . .
C11 C 0.65663(13) 0.5827(3) 0.3957(2) 0.0543(14) Uani 1 1 d . . . . .
H11 H 0.643508 0.604254 0.423117 0.065 Uiso 1 1 calc R U . . .
C12 C 0.69150(13) 0.5558(3) 0.4209(2) 0.0516(13) Uani 1 1 d . . . . .
C13 C 0.71078(12) 0.5214(2) 0.3840(2) 0.0438(11) Uani 1 1 d . . . . .
C14 C 0.60482(15) 0.6056(3) 0.3107(3) 0.0725(17) Uani 1 1 d . . . . .
H14A H 0.595937 0.589243 0.268235 0.109 Uiso 1 1 calc R U . . .
H14B H 0.606277 0.652558 0.309589 0.109 Uiso 1 1 calc R U . . .
H14C H 0.587723 0.592696 0.337778 0.109 Uiso 1 1 calc R U . . .
C15 C 0.70796(13) 0.5673(2) 0.4902(2) 0.0479(12) Uani 1 1 d . . . . .
H15A H 0.731919 0.589578 0.493461 0.057 Uiso 1 1 calc R U . . .
H15B H 0.691298 0.595911 0.508212 0.057 Uiso 1 1 calc R U . . .
C16 C 0.79304(16) 0.7895(3) 0.2700(3) 0.0662(16) Uani 1 1 d . . . . .
H16 H 0.808196 0.821839 0.257340 0.079 Uiso 1 1 calc R U . C 1
C17 C 0.80868(15) 0.7294(3) 0.2809(2) 0.0590(14) Uani 1 1 d . . . . .
H17 H 0.833170 0.720628 0.275797 0.071 Uiso 1 1 calc R U . . .
C18 C 0.78767(15) 0.6851(3) 0.2988(2) 0.0514(13) Uani 1 1 d . . . . .
C19 C 0.75143(16) 0.6970(3) 0.3023(3) 0.0664(16) Uani 1 1 d . . . . .
H19 H 0.736227 0.663979 0.313643 0.080 Uiso 1 1 calc R U . . .
C20 C 0.73770(15) 0.7586(3) 0.2886(2) 0.0602(15) Uani 1 1 d . . . . .
H20 H 0.712431 0.766993 0.288769 0.072 Uiso 1 1 calc R U . D 1
C21 C 0.80125(15) 0.6202(3) 0.3183(2) 0.0537(14) Uani 1 1 d . . . . .
C22 C 0.86832(14) 0.5139(3) 0.2934(2) 0.0604(15) Uani 1 1 d . . . . .
H22 H 0.877863 0.540072 0.264509 0.073 Uiso 1 1 calc R U . . .
C23 C 0.88530(15) 0.4527(3) 0.3058(2) 0.0579(14) Uani 1 1 d . . . . .
C24 C 0.90969(16) 0.4364(3) 0.2660(2) 0.0594(15) Uani 1 1 d . . . . .
H24 H 0.913841 0.465689 0.234505 0.071 Uiso 1 1 calc R U . . .
C25 C 0.92830(14) 0.3757(3) 0.2729(2) 0.0562(14) Uani 1 1 d . . . . .
C26 C 0.92159(14) 0.3343(3) 0.3196(3) 0.0610(15) Uani 1 1 d . . . . .
H26 H 0.933197 0.293357 0.323801 0.073 Uiso 1 1 calc R U . . .
C27 C 0.89828(13) 0.3511(3) 0.3605(2) 0.0507(13) Uani 1 1 d . . . . .
C28 C 0.87855(12) 0.4133(2) 0.3529(2) 0.0459(12) Uani 1 1 d . . . . .
C29 C 0.95359(16) 0.3579(3) 0.2284(3) 0.090(2) Uani 1 1 d . . . . .
H29A H 0.979333 0.361120 0.250231 0.136 Uiso 1 1 calc R U . . .
H29B H 0.949389 0.387215 0.192492 0.136 Uiso 1 1 calc R U . . .
H29C H 0.948420 0.313732 0.213649 0.136 Uiso 1 1 calc R U . . .
C30 C 0.89748(14) 0.3110(2) 0.4132(2) 0.0537(13) Uani 1 1 d . . . . .
H30A H 0.914272 0.274054 0.412292 0.064 Uiso 1 1 calc R U . E 1
H30B H 0.872207 0.293916 0.410587 0.064 Uiso 1 1 calc R U . F 1
C31 C 1.02556(15) 0.5555(3) 0.5781(3) 0.0662(16) Uani 1 1 d . . . . .
H31 H 1.047961 0.546541 0.606370 0.079 Uiso 1 1 calc R U . G 1
C32 C 0.99459(13) 0.5227(3) 0.5831(2) 0.0503(13) Uani 1 1 d . . . . .
H32 H 0.995852 0.491430 0.615281 0.060 Uiso 1 1 calc R U . . .
C33 C 0.96052(12) 0.5333(3) 0.5422(2) 0.0503(13) Uani 1 1 d . . . . .
C34 C 0.95944(15) 0.5820(3) 0.5005(2) 0.0588(14) Uani 1 1 d . . . . .
H34 H 0.936460 0.593405 0.475051 0.071 Uiso 1 1 calc R U . . .
C35 C 0.99076(14) 0.6153(3) 0.4938(2) 0.0614(15) Uani 1 1 d . . . . .
H35 H 0.988755 0.647772 0.462606 0.074 Uiso 1 1 calc R U . H 1
C36 C 0.92804(14) 0.4936(2) 0.5476(2) 0.0487(13) Uani 1 1 d . . . . .
C37 C 0.88966(14) 0.4113(3) 0.6538(2) 0.0615(16) Uani 1 1 d . . . . .
H37 H 0.910403 0.415162 0.687011 0.074 Uiso 1 1 calc R U . . .
C38 C 0.85802(12) 0.3825(2) 0.6692(2) 0.0404(11) Uani 1 1 d . . . . .
C39 C 0.86133(13) 0.3538(3) 0.7313(2) 0.0535(14) Uani 1 1 d . . . . .
H39 H 0.885071 0.351374 0.757423 0.064 Uiso 1 1 calc R U . . .
C40 C 0.83236(14) 0.3308(3) 0.7531(2) 0.0558(14) Uani 1 1 d . . . . .
C41 C 0.79793(14) 0.3340(3) 0.7155(2) 0.0520(13) Uani 1 1 d . . . . .
H41 H 0.777378 0.318237 0.731371 0.062 Uiso 1 1 calc R U . . .
C42 C 0.79207(13) 0.3591(2) 0.6557(2) 0.0435(12) Uani 1 1 d . . . . .
C43 C 0.82245(13) 0.3817(2) 0.6320(2) 0.0410(11) Uani 1 1 d . . . . .
C44 C 0.83875(15) 0.2977(3) 0.8168(2) 0.0700(17) Uani 1 1 d . . . . .
H44A H 0.843701 0.252033 0.811508 0.105 Uiso 1 1 calc R U . . .
H44B H 0.816727 0.302444 0.835317 0.105 Uiso 1 1 calc R U . . .
H44C H 0.859925 0.317449 0.844377 0.105 Uiso 1 1 calc R U . . .
C45 C 0.75503(12) 0.3541(2) 0.61433(17) 0.0347(10) Uani 1 1 d . . . . .
H45A H 0.757268 0.328051 0.577157 0.042 Uiso 1 1 calc R U . . .
H45B H 0.738294 0.330967 0.637220 0.042 Uiso 1 1 calc R U . . .
C46 C 0.71575(17) 0.3435(3) 0.8846(3) 0.0792(19) Uani 1 1 d . . . . .
H46 H 0.693950 0.318709 0.882304 0.095 Uiso 1 1 calc R U . . .
C47 C 0.71987(17) 0.3790(3) 0.8304(3) 0.0735(17) Uani 1 1 d . . . . .
H47 H 0.700359 0.382174 0.795020 0.088 Uiso 1 1 calc R U . . .
C48 C 0.75329(16) 0.4083(3) 0.8315(2) 0.0628(15) Uani 1 1 d . . . . .
C49 C 0.77963(18) 0.4041(3) 0.8866(3) 0.082(2) Uani 1 1 d . . . . .
H49 H 0.802606 0.425427 0.889239 0.099 Uiso 1 1 calc R U . . .
C50 C 0.77306(19) 0.3698(4) 0.9372(3) 0.084(2) Uani 1 1 d . . . . .
H50 H 0.792509 0.365142 0.972449 0.101 Uiso 1 1 calc R U . . .
C51 C 0.75834(16) 0.4459(3) 0.7767(3) 0.0589(14) Uani 1 1 d . . . . .
C52 C 0.82592(15) 0.5291(3) 0.7223(2) 0.0631(15) Uani 1 1 d . . . . .
H52 H 0.842990 0.527845 0.760989 0.076 Uiso 1 1 calc R U . . .
C53 C 0.83865(14) 0.5579(3) 0.6688(2) 0.0545(13) Uani 1 1 d . . . . .
C54 C 0.87301(15) 0.5899(3) 0.6828(2) 0.0594(14) Uani 1 1 d . . . . .
H54 H 0.885168 0.593066 0.725355 0.071 Uiso 1 1 calc R U . . .
C55 C 0.88898(15) 0.6157(3) 0.6392(3) 0.0585(14) Uani 1 1 d . . . . .
C56 C 0.87068(15) 0.6089(2) 0.5749(2) 0.0542(14) Uani 1 1 d . . . . .
H56 H 0.880802 0.629703 0.543172 0.065 Uiso 1 1 calc R U . . .
C57 C 0.83711(13) 0.5713(2) 0.5571(2) 0.0477(12) Uani 1 1 d . . . . .
C58 C 0.82060(13) 0.5511(2) 0.6051(2) 0.0413(11) Uani 1 1 d . . . . .
C59 C 0.92613(14) 0.6517(3) 0.6524(3) 0.0745(18) Uani 1 1 d . . . . .
H59A H 0.944623 0.625558 0.679685 0.112 Uiso 1 1 calc R U . . .
H59B H 0.923105 0.692661 0.673061 0.112 Uiso 1 1 calc R U . . .
H59C H 0.934265 0.659917 0.612785 0.112 Uiso 1 1 calc R U . . .
C60 C 0.82150(12) 0.5638(2) 0.4872(2) 0.0463(12) Uani 1 1 d . . . . .
H60A H 0.797220 0.585314 0.476192 0.056 Uiso 1 1 calc R U . . .
H60B H 0.838388 0.583438 0.462281 0.056 Uiso 1 1 calc R U . . .
C61 C 0.7610(2) 0.8531(4) 0.6067(4) 0.128(3) Uani 1 1 d . . . . .
H61 H 0.750114 0.894615 0.604464 0.154 Uiso 1 1 calc R U . . .
C62 C 0.7396(2) 0.7911(4) 0.6161(4) 0.121(3) Uani 1 1 d . . . . .
H62 H 0.714849 0.792897 0.622396 0.145 Uiso 1 1 calc R U . . .
C63 C 0.7574(2) 0.7335(4) 0.6151(4) 0.101(2) Uani 1 1 d . . . . .
C64 C 0.7940(2) 0.7304(5) 0.6122(4) 0.132(3) Uani 1 1 d . . . . .
H64 H 0.805758 0.689591 0.615560 0.159 Uiso 1 1 calc R U . . .
C65 C 0.8135(2) 0.7810(4) 0.6049(4) 0.129(3) Uani 1 1 d . . . . .
H65 H 0.838680 0.777231 0.601538 0.155 Uiso 1 1 calc R U . . .
C66 C 0.73525(17) 0.6751(3) 0.6260(3) 0.0750(18) Uani 1 1 d . . . . .
C67 C 0.65347(18) 0.6093(3) 0.6400(3) 0.081(2) Uani 1 1 d . . . . .
H67 H 0.640821 0.649001 0.640399 0.098 Uiso 1 1 calc R U . . .
C68 C 0.63592(17) 0.5530(4) 0.6525(3) 0.0755(18) Uani 1 1 d . . . . .
C69 C 0.60336(18) 0.5644(3) 0.6780(3) 0.089(2) Uani 1 1 d . . . . .
H69 H 0.597215 0.608146 0.682725 0.106 Uiso 1 1 calc R U . . .
C70 C 0.58025(16) 0.5207(3) 0.6963(3) 0.0719(17) Uani 1 1 d . . . . .
C71 C 0.59138(16) 0.4533(3) 0.6886(3) 0.0756(18) Uani 1 1 d . . . . .
H71 H 0.576929 0.419286 0.700257 0.091 Uiso 1 1 calc R U . . .
C72 C 0.62234(16) 0.4394(3) 0.6649(2) 0.0663(17) Uani 1 1 d . . . . .
C73 C 0.64476(14) 0.4887(3) 0.6477(2) 0.0616(16) Uani 1 1 d . . . . .
C74 C 0.54831(18) 0.5337(3) 0.7214(3) 0.088(2) Uani 1 1 d . . . . .
H74A H 0.553526 0.568731 0.751860 0.133 Uiso 1 1 calc R U . . .
H74B H 0.541308 0.495130 0.742099 0.133 Uiso 1 1 calc R U . . .
H74C H 0.528035 0.546226 0.687448 0.133 Uiso 1 1 calc R U . . .
C75 C 0.63519(17) 0.3716(3) 0.6591(3) 0.0810(19) Uani 1 1 d . . . . .
H75A H 0.660971 0.365947 0.681594 0.097 Uiso 1 1 calc R U . . .
H75B H 0.619205 0.340691 0.675989 0.097 Uiso 1 1 calc R U . . .
C76 C 0.52452(17) 0.5807(3) 0.5115(3) 0.081(2) Uani 1 1 d . . . . .
H76 H 0.519928 0.600235 0.548762 0.097 Uiso 1 1 calc R U . . .
C77 C 0.55719(17) 0.5480(3) 0.5138(3) 0.084(2) Uani 1 1 d . . . . .
H77 H 0.574711 0.545499 0.551940 0.101 Uiso 1 1 calc R U . . .
C78 C 0.56433(15) 0.5187(3) 0.4599(3) 0.0592(14) Uani 1 1 d . . . . .
C79 C 0.53718(16) 0.5246(3) 0.4117(3) 0.0753(18) Uani 1 1 d . . . . .
H79 H 0.539983 0.502674 0.374620 0.090 Uiso 1 1 calc R U . . .
C80 C 0.50642(16) 0.5576(3) 0.4087(3) 0.0792(19) Uani 1 1 d . . . . .
H80 H 0.489514 0.560768 0.369965 0.095 Uiso 1 1 calc R U . . .
C81 C 0.59970(14) 0.4851(3) 0.4656(3) 0.0620(15) Uani 1 1 d . . . . .
C82 C 0.64557(12) 0.4008(3) 0.3701(2) 0.0510(14) Uani 1 1 d . . . . .
H82 H 0.626707 0.406182 0.334084 0.061 Uiso 1 1 calc R U . . .
C83 C 0.67743(13) 0.3594(3) 0.3576(2) 0.0531(13) Uani 1 1 d . . . . .
C84 C 0.71093(11) 0.3584(2) 0.40254(19) 0.0402(11) Uani 1 1 d . . . . .
C85 C 0.74089(12) 0.3276(2) 0.3857(2) 0.0408(11) Uani 1 1 d . . . . .
C86 C 0.73750(14) 0.2985(2) 0.3277(2) 0.0488(13) Uani 1 1 d . . . . .
H86 H 0.757943 0.276623 0.316882 0.059 Uiso 1 1 calc R U . . .
C87 C 0.70421(14) 0.3014(3) 0.2853(2) 0.0510(13) Uani 1 1 d . . . . .
C88 C 0.67477(14) 0.3329(3) 0.3004(2) 0.0548(14) Uani 1 1 d . . . . .
H88 H 0.652381 0.336224 0.270597 0.066 Uiso 1 1 calc R U . . .
C89 C 0.70115(16) 0.2695(3) 0.2196(2) 0.0677(16) Uani 1 1 d . . . . .
H89A H 0.675147 0.261271 0.201628 0.102 Uiso 1 1 calc R U . . .
H89B H 0.714784 0.228876 0.224006 0.102 Uiso 1 1 calc R U . . .
H89C H 0.711592 0.298351 0.191966 0.102 Uiso 1 1 calc R U . . .
C90 C 0.77840(11) 0.3268(2) 0.4308(2) 0.0413(11) Uani 1 1 d . . . . .
H90A H 0.796048 0.300040 0.413134 0.050 Uiso 1 1 calc R U . . .
H90B H 0.775607 0.307915 0.471449 0.050 Uiso 1 1 calc R U . . .
C91 C 0.70301(16) 0.5613(4) 0.7770(3) 0.097(2) Uani 1 1 d . . . . .
H91A H 0.696966 0.598791 0.800322 0.146 Uiso 1 1 calc R U . I 1
H91B H 0.713125 0.527282 0.806573 0.146 Uiso 1 1 calc R U . I 1
H91C H 0.680624 0.545634 0.749353 0.146 Uiso 1 1 calc R U . I 1
C92 C 0.89407(14) 0.2653(3) 0.5473(2) 0.0670(16) Uani 1 1 d . . . . .
H92A H 0.911224 0.290421 0.527633 0.100 Uiso 1 1 calc R U . J 1
H92B H 0.894035 0.220614 0.533251 0.100 Uiso 1 1 calc R U . J 1
H92C H 0.901859 0.267102 0.592932 0.100 Uiso 1 1 calc R U . J 1
N1 N 0.81482(13) 0.2818(2) 0.0902(2) 0.078(3) Uani 0.5 1 d . . P K 1
N2 N 0.74750(11) 0.4211(2) 0.22605(17) 0.0564(12) Uani 1 1 d . . . . .
H2A H 0.731153 0.418030 0.190941 0.068 Uiso 1 1 calc R U . . .
N3 N 0.74043(11) 0.4573(2) 0.27678(17) 0.0512(11) Uani 1 1 d . . . . .
N4 N 0.75953(12) 0.8072(2) 0.2751(2) 0.075(3) Uani 0.5 1 d . . P L 1
N5 N 0.83144(12) 0.6001(2) 0.30064(18) 0.0607(12) Uani 1 1 d . . . . .
H5A H 0.844223 0.625040 0.280011 0.073 Uiso 1 1 calc R U . . .
N6 N 0.84178(11) 0.5385(2) 0.31621(19) 0.0565(12) Uani 1 1 d . . . . .
N7 N 1.02512(11) 0.6033(2) 0.5310(2) 0.063(2) Uani 0.5 1 d . . P M 1
N8 N 0.92780(10) 0.46421(19) 0.60056(17) 0.0479(10) Uani 1 1 d . . . . .
H8 H 0.946530 0.463922 0.632414 0.057 Uiso 1 1 calc R U . . .
N9 N 0.89379(10) 0.4329(2) 0.60058(17) 0.0491(11) Uani 1 1 d . . . . .
N10 N 0.74057(15) 0.3426(3) 0.9390(2) 0.0952(19) Uani 1 1 d . . . . .
N11 N 0.78998(12) 0.4731(2) 0.77683(18) 0.0646(13) Uani 1 1 d . . . . .
H11A H 0.808023 0.471389 0.809757 0.078 Uiso 1 1 calc R U . . .
N12 N 0.79404(12) 0.5056(2) 0.72154(18) 0.0615(12) Uani 1 1 d . . . . .
N13 N 0.79566(17) 0.8434(3) 0.6022(3) 0.114(2) Uani 1 1 d . . . . .
N14 N 0.69923(12) 0.6709(2) 0.61593(18) 0.0632(13) Uani 1 1 d . . . . .
H14 H 0.684688 0.703574 0.602623 0.076 Uiso 1 1 calc R U . . .
N15 N 0.68555(11) 0.6095(2) 0.62822(18) 0.0549(11) Uani 1 1 d . . . . .
N16 N 0.49882(13) 0.5860(3) 0.4587(2) 0.0881(17) Uani 1 1 d . . . . .
N17 N 0.60624(11) 0.4558(2) 0.4127(2) 0.0584(12) Uani 1 1 d . . . . .
H17A H 0.589695 0.454852 0.377696 0.070 Uiso 1 1 calc R U . . .
N18 N 0.63871(11) 0.4292(2) 0.41744(19) 0.0626(13) Uani 1 1 d . . . . .
N19 N 0.66504(14) 0.2720(3) 0.5160(3) 0.0792(16) Uani 1 1 d . . . . .
O1 O 0.80193(8) 0.39660(15) 0.28665(14) 0.0473(8) Uani 1 1 d . . . . .
O2 O 0.74327(8) 0.49464(16) 0.40525(13) 0.0472(8) Uani 1 1 d . . . . .
O3 O 0.71358(8) 0.50931(15) 0.52670(13) 0.0415(8) Uani 1 1 d . . . . .
O4 O 0.78096(10) 0.58098(16) 0.34354(15) 0.0593(9) Uani 1 1 d . . . . .
O5 O 0.85568(8) 0.42514(15) 0.39106(13) 0.0443(8) Uani 1 1 d . . . . .
O6 O 0.90880(8) 0.34632(16) 0.47324(13) 0.0480(17) Uani 0.5 1 d . . P N 1
O7 O 0.90325(8) 0.48655(15) 0.49846(14) 0.0454(8) Uani 1 1 d . . . . .
O8 O 0.81748(7) 0.39871(15) 0.56956(13) 0.0415(8) Uani 1 1 d . . . . .
O9 O 0.73881(7) 0.41408(15) 0.59371(13) 0.0416(8) Uani 1 1 d . . . . .
O10 O 0.73267(9) 0.44139(15) 0.72506(14) 0.0511(8) Uani 1 1 d . . . . .
O11 O 0.78702(8) 0.52443(14) 0.59070(13) 0.0451(8) Uani 1 1 d . . . . .
O12 O 0.81775(8) 0.49796(15) 0.47444(13) 0.0431(8) Uani 1 1 d . . . . .
O13 O 0.75517(9) 0.62583(16) 0.63157(15) 0.0582(9) Uani 1 1 d . . . . .
O14 O 0.67491(9) 0.48102(17) 0.62724(15) 0.0547(9) Uani 1 1 d . . . . .
O15 O 0.63234(10) 0.36294(19) 0.59213(18) 0.0731(11) Uani 1 1 d . . . . .
O16 O 0.62393(8) 0.48457(17) 0.51233(15) 0.0555(9) Uani 1 1 d . . . . .
O17 O 0.71625(7) 0.38781(15) 0.46244(13) 0.0437(8) Uani 1 1 d . . . . .
O18 O 0.79339(8) 0.39654(14) 0.44108(12) 0.0406(7) Uani 1 1 d . . . . .
O19 O 0.64610(10) 0.31036(19) 0.47998(19) 0.0731(12) Uani 1 1 d . . . . .
O20 O 0.69004(10) 0.29504(18) 0.55531(19) 0.0718(11) Uani 1 1 d . . . . .
O21 O 0.65888(14) 0.2139(2) 0.5058(3) 0.1176(18) Uani 1 1 d . . . . .
O22 O 0.73000(10) 0.57906(16) 0.73999(15) 0.0587(19) Uani 0.5 1 d . . P O 1
O23 O 0.85492(8) 0.29348(15) 0.52838(13) 0.0467(16) Uani 0.5 1 d . . P N 1
Tb1 Tb 0.79651(2) 0.47229(2) 0.36350(2) 0.04172(6) Uani 1 1 d . . . . .
Tb2 Tb 0.85668(2) 0.40831(2) 0.49600(2) 0.04006(6) Uani 1 1 d . . . . .
Tb3 Tb 0.76583(2) 0.45237(2) 0.50875(2) 0.03829(6) Uani 1 1 d . . . . .
Tb4 Tb 0.67572(2) 0.41219(2) 0.52969(2) 0.04737(7) Uani 1 1 d . . . . .
Tb5 Tb 0.73492(2) 0.51930(2) 0.64073(2) 0.04680(7) Uani 1 1 d . . . . .
C93 C 0.8522(3) 0.4730(6) 1.0630(5) 0.078(4) Uani 0.5 1 d . . P . .
H93A H 0.846514 0.518438 1.054374 0.117 Uiso 0.5 1 calc R U P . .
H93B H 0.870891 0.469023 1.101391 0.117 Uiso 0.5 1 calc R U P . .
H93C H 0.829719 0.450320 1.068304 0.117 Uiso 0.5 1 calc R U P . .
C94 C 0.8671(4) 0.4429(6) 1.0071(6) 0.088(4) Uani 0.5 1 d . . P . .
H94A H 0.879090 0.401575 1.021388 0.105 Uiso 0.5 1 calc R U P . .
H94B H 0.845713 0.432973 0.973455 0.105 Uiso 0.5 1 calc R U P . .
C95 C 0.8368(3) 0.5397(6) 0.9579(5) 0.081(4) Uani 0.5 1 d . . P . .
H95A H 0.840979 0.584071 0.972654 0.122 Uiso 0.5 1 calc R U P . .
H95B H 0.833898 0.511998 0.992985 0.122 Uiso 0.5 1 calc R U P . .
H95C H 0.814448 0.537757 0.925349 0.122 Uiso 0.5 1 calc R U P . .
C96 C 0.8695(3) 0.5172(7) 0.9311(5) 0.085(4) Uani 0.5 1 d . . P . .
H96A H 0.860978 0.489462 0.894123 0.102 Uiso 0.5 1 calc R U P . .
H96B H 0.882610 0.554524 0.917625 0.102 Uiso 0.5 1 calc R U P . .
C97 C 0.9114(4) 0.5767(6) 1.0553(6) 0.086(4) Uani 0.5 1 d . . P . .
H97A H 0.912130 0.559689 1.097556 0.129 Uiso 0.5 1 calc R U P . .
H97B H 0.886232 0.590046 1.037070 0.129 Uiso 0.5 1 calc R U P . .
H97C H 0.928050 0.613650 1.057577 0.129 Uiso 0.5 1 calc R U P . .
C98 C 0.9237(3) 0.5250(6) 1.0147(5) 0.067(3) Uani 0.5 1 d . . P . .
H98A H 0.942116 0.497582 1.041795 0.081 Uiso 0.5 1 calc R U P . .
H98B H 0.936416 0.546110 0.984021 0.081 Uiso 0.5 1 calc R U P . .
C99 C 0.5965(3) -0.0097(6) 0.4671(6) 0.082(4) Uani 0.5 1 d . . P . .
H99A H 0.598370 0.012155 0.507485 0.123 Uiso 0.5 1 calc R U P . .
H99B H 0.612437 0.011722 0.442329 0.123 Uiso 0.5 1 calc R U P . .
H99C H 0.604197 -0.054579 0.474216 0.123 Uiso 0.5 1 calc R U P . .
C100 C 0.5574(3) -0.0075(7) 0.4324(7) 0.096(5) Uani 0.5 1 d . . P . .
H10A H 0.555947 0.001914 0.387408 0.115 Uiso 0.5 1 calc R U P . .
H10B H 0.544237 -0.048147 0.436889 0.115 Uiso 0.5 1 calc R U P . .
C101 C 0.4867(3) -0.0036(5) 0.3886(5) 0.065(3) Uani 0.5 1 d . . P . .
H10C H 0.507582 -0.028739 0.380119 0.098 Uiso 0.5 1 calc R U P . .
H10D H 0.472859 0.014157 0.349317 0.098 Uiso 0.5 1 calc R U P . .
H10E H 0.470413 -0.031435 0.407614 0.098 Uiso 0.5 1 calc R U P . .
C102 C 0.5020(4) 0.0556(7) 0.4373(5) 0.091(4) Uani 0.5 1 d . . P . .
H10F H 0.498552 0.097149 0.414872 0.109 Uiso 0.5 1 calc R U P . .
H10G H 0.488063 0.056795 0.471877 0.109 Uiso 0.5 1 calc R U P . .
C103 C 0.5387(3) 0.1567(7) 0.4063(6) 0.088(4) Uani 0.5 1 d . . P . .
H10H H 0.513287 0.142028 0.403772 0.133 Uiso 0.5 1 calc R U P . .
H10I H 0.543626 0.162281 0.363859 0.133 Uiso 0.5 1 calc R U P . .
H10J H 0.542278 0.197701 0.428684 0.133 Uiso 0.5 1 calc R U P . .
C104 C 0.5659(3) 0.1057(6) 0.4420(6) 0.078(4) Uani 0.5 1 d . . P . .
H10K H 0.581118 0.125820 0.479509 0.093 Uiso 0.5 1 calc R U P . .
H10L H 0.582602 0.090533 0.414579 0.093 Uiso 0.5 1 calc R U P . .
C105 C 0.9362(3) 0.4501(6) 0.8588(5) 0.070(3) Uani 0.5 1 d . . P . .
H10M H 0.933371 0.446656 0.902571 0.104 Uiso 0.5 1 calc R U P . .
H10N H 0.911757 0.451499 0.831513 0.104 Uiso 0.5 1 calc R U P . .
H10O H 0.949778 0.489354 0.853198 0.104 Uiso 0.5 1 calc R U P . .
C106 C 0.9567(3) 0.3937(6) 0.8423(5) 0.073(3) Uani 0.5 1 d . . P . .
H10P H 0.982244 0.407924 0.841779 0.087 Uiso 0.5 1 calc R U P . .
H10Q H 0.945517 0.381195 0.798915 0.087 Uiso 0.5 1 calc R U P . .
C107 C 0.9569(3) 0.4056(6) 0.9831(5) 0.074(3) Uani 0.5 1 d . . P . .
H10R H 0.982924 0.418412 0.993273 0.111 Uiso 0.5 1 calc R U P . .
H10S H 0.947410 0.400621 1.021945 0.111 Uiso 0.5 1 calc R U P . .
H10T H 0.942669 0.438748 0.956997 0.111 Uiso 0.5 1 calc R U P . .
C108 C 0.9532(3) 0.3386(6) 0.9457(5) 0.074(4) Uani 0.5 1 d . . P . .
H10U H 0.970630 0.308148 0.970956 0.089 Uiso 0.5 1 calc R U P . .
H10V H 0.928077 0.322019 0.945560 0.089 Uiso 0.5 1 calc R U P . .
C109 C 1.0099(3) 0.3123(8) 0.8286(6) 0.113(6) Uani 0.5 1 d . . P . .
H10W H 0.989473 0.319587 0.793173 0.169 Uiso 0.5 1 calc R U P . .
H10X H 1.023918 0.274439 0.820250 0.169 Uiso 0.5 1 calc R U P . .
H10Y H 1.026081 0.349927 0.834260 0.169 Uiso 0.5 1 calc R U P . .
C110 C 0.9947(3) 0.3015(6) 0.8868(5) 0.075(4) Uani 0.5 1 d . . P . .
H11B H 0.991364 0.254875 0.892813 0.091 Uiso 0.5 1 calc R U P . .
H11C H 1.012368 0.317883 0.923555 0.091 Uiso 0.5 1 calc R U P . .
C111 C 0.6517(4) 0.9249(6) 0.5377(6) 0.086(4) Uani 0.5 1 d . . P . .
H11D H 0.670762 0.956787 0.546191 0.129 Uiso 0.5 1 d R U P . .
H11E H 0.662562 0.882887 0.542111 0.129 Uiso 0.5 1 d R U P . .
H11F H 0.638082 0.930237 0.495691 0.129 Uiso 0.5 1 d R U P . .
C112 C 0.6259(3) 0.9348(6) 0.5837(6) 0.076(4) Uani 0.5 1 d . . P . .
H11G H 0.616932 0.979702 0.579608 0.091 Uiso 0.5 1 calc R U P . .
H11H H 0.640472 0.929749 0.626616 0.091 Uiso 0.5 1 calc R U P . .
C113 C 0.5945(3) 0.7671(6) 0.5471(6) 0.081(4) Uani 0.5 1 d . . P . .
H11I H 0.578329 0.758548 0.576970 0.121 Uiso 0.5 1 calc R U P . .
H11J H 0.619833 0.754480 0.565724 0.121 Uiso 0.5 1 calc R U P . .
H11K H 0.586067 0.742280 0.508745 0.121 Uiso 0.5 1 calc R U P . .
C114 C 0.5936(3) 0.8375(6) 0.5317(5) 0.075(4) Uani 0.5 1 d . . P . .
H11L H 0.615519 0.845761 0.512968 0.090 Uiso 0.5 1 calc R U P . .
H11M H 0.571833 0.843663 0.497601 0.090 Uiso 0.5 1 calc R U P . .
C115 C 0.5684(3) 0.8640(8) 0.6652(6) 0.107(5) Uani 0.5 1 d . . P . .
H11N H 0.545673 0.849487 0.637736 0.161 Uiso 0.5 1 calc R U P . .
H11O H 0.566533 0.909860 0.673946 0.161 Uiso 0.5 1 calc R U P . .
H11P H 0.572144 0.839804 0.704542 0.161 Uiso 0.5 1 calc R U P . .
C116 C 0.6026(3) 0.8521(7) 0.6313(5) 0.090(4) Uani 0.5 1 d . . P . .
H11Q H 0.626064 0.866831 0.657519 0.108 Uiso 0.5 1 calc R U P . .
H11R H 0.604825 0.806300 0.620423 0.108 Uiso 0.5 1 calc R U P . .
C117 C 0.6838(3) 0.7575(6) 0.9466(5) 0.065(3) Uani 0.5 1 d . . P . .
H11S H 0.658699 0.741117 0.944363 0.098 Uiso 0.5 1 calc R U P . .
H11T H 0.683295 0.793177 0.917046 0.098 Uiso 0.5 1 calc R U P . .
H11U H 0.693600 0.772664 0.989216 0.098 Uiso 0.5 1 calc R U P . .
C118 C 0.7092(3) 0.7021(6) 0.9292(6) 0.074(4) Uani 0.5 1 d . . P . .
H11V H 0.715477 0.710422 0.887633 0.088 Uiso 0.5 1 calc R U P . .
H11W H 0.732427 0.699807 0.960660 0.088 Uiso 0.5 1 calc R U P . .
C119 C 0.6388(3) 0.5754(5) 0.8718(5) 0.070(3) Uani 0.5 1 d . . P . .
H11X H 0.654416 0.551438 0.848010 0.104 Uiso 0.5 1 calc R U P . .
H11Y H 0.613153 0.573967 0.849377 0.104 Uiso 0.5 1 calc R U P . .
H H 0.640650 0.555985 0.913297 0.104 Uiso 0.5 1 calc R U P . .
C120 C 0.6516(3) 0.6441(6) 0.8788(4) 0.071(3) Uani 0.5 1 d . . P . .
H12A H 0.633280 0.671350 0.894254 0.085 Uiso 0.5 1 calc R U P . .
H12B H 0.655845 0.661552 0.838446 0.085 Uiso 0.5 1 calc R U P . .
C121 C 0.7538(3) 0.6280(7) 0.9128(6) 0.100(5) Uani 0.5 1 d . . P . .
H12C H 0.744501 0.664176 0.885423 0.149 Uiso 0.5 1 calc R U P . .
H12D H 0.768397 0.599596 0.891044 0.149 Uiso 0.5 1 calc R U P . .
H12E H 0.769427 0.644267 0.951232 0.149 Uiso 0.5 1 calc R U P . .
C122 C 0.7212(3) 0.5904(5) 0.9294(5) 0.072(3) Uani 0.5 1 d . . P . .
H12F H 0.728178 0.570985 0.971579 0.086 Uiso 0.5 1 calc R U P . .
H12G H 0.713479 0.555659 0.898580 0.086 Uiso 0.5 1 calc R U P . .
N20 N 0.8939(3) 0.4816(5) 0.9789(4) 0.069(3) Uani 0.5 1 d . . P . .
N21 N 0.5433(3) 0.0441(5) 0.4637(5) 0.083(3) Uani 0.5 1 d . . P . .
N22 N 0.9592(2) 0.3345(5) 0.8820(4) 0.071(3) Uani 0.5 1 d . . P . .
N23 N 0.5923(3) 0.8907(5) 0.5771(5) 0.087(3) Uani 0.5 1 d . . P . .
N24 N 0.6885(3) 0.6405(6) 0.9280(5) 0.095(4) Uani 0.5 1 d . . P . .
O1W O 0.6254(2) 0.4213(5) 0.1744(4) 0.080(3) Uani 0.4 1 d . . P . .
H1WA H 0.636508 0.408906 0.145784 0.096 Uiso 0.4 1 d R U P . .
H1WB H 0.605648 0.399636 0.172414 0.096 Uiso 0.4 1 d R U P . .
O2W O 0.5132(3) 0.3388(7) 0.3770(5) 0.075(4) Uani 0.3 1 d . . P . .
H2WA H 0.527104 0.334299 0.412684 0.090 Uiso 0.3 1 d R U P . .
H2WB H 0.495794 0.311379 0.372974 0.090 Uiso 0.3 1 d R U P . .
O3W O 0.5135(4) 0.7323(7) 0.5075(6) 0.093(5) Uani 0.3 1 d . . P . .
H3WA H 0.494988 0.745169 0.480846 0.112 Uiso 0.3 1 d R U P . .
H3WB H 0.526738 0.764339 0.521796 0.112 Uiso 0.3 1 d R U P . .
O4W O 0.6120(4) 0.4074(6) 0.8596(6) 0.089(5) Uani 0.3 1 d . . P . .
H4WA H 0.613798 0.423225 0.824316 0.107 Uiso 0.3 1 d R U P . .
H4WB H 0.601108 0.434005 0.879496 0.107 Uiso 0.3 1 d R U P . .
O5W O 0.9641(3) 0.2945(6) 0.6410(5) 0.064(3) Uani 0.3 1 d . . P . .
H5WA H 0.979600 0.303099 0.617895 0.076 Uiso 0.3 1 d R U P . .
H5WB H 0.969840 0.314899 0.675395 0.076 Uiso 0.3 1 d R U P . .
O6W O 0.9468(3) 0.6165(7) 0.8338(5) 0.080(4) Uani 0.3 1 d . . P . .
H6WA H 0.954313 0.579526 0.825302 0.096 Uiso 0.3 1 d R U P . .
H6WB H 0.952303 0.622766 0.873112 0.096 Uiso 0.3 1 d R U P . .
O7W O 0.9120(3) 0.7789(6) 0.5257(5) 0.066(4) Uani 0.3 1 d . . P . .
H7WA H 0.889334 0.768300 0.516334 0.080 Uiso 0.3 1 d R U P . .
H7WB H 0.920214 0.770360 0.564125 0.080 Uiso 0.3 1 d R U P . .
O8W O 0.5345(3) 0.7621(7) 0.6695(5) 0.077(4) Uani 0.3 1 d . . P . .
H8WA H 0.529135 0.801210 0.660848 0.092 Uiso 0.3 1 d R U P . .
H8WB H 0.519665 0.746890 0.691218 0.092 Uiso 0.3 1 d R U P . .
O9W O 0.6922(3) 0.4422(6) 0.1145(6) 0.075(4) Uani 0.3 1 d . . P P 1
H9WA H 0.683542 0.410541 0.091695 0.090 Uiso 0.3 1 d R U P P 1
H9WB H 0.675172 0.466761 0.121875 0.090 Uiso 0.3 1 d R U P P 1
O10W O 0.7258(4) 0.0178(7) 0.5923(6) 0.085(4) Uani 0.3 1 d . . P Q 2
H10Z H 0.726171 0.023281 0.553676 0.127 Uiso 0.3 1 d R U P Q 2
HA H 0.706581 0.037471 0.597976 0.127 Uiso 0.3 1 d R U P Q 2
O11W O 0.8494(3) 0.7870(6) 0.4206(5) 0.062(3) Uani 0.3 1 d . . P . .
H11Z H 0.843371 0.749048 0.428937 0.074 Uiso 0.3 1 d R U P . .
HB H 0.868941 0.785738 0.405297 0.074 Uiso 0.3 1 d R U P . .
O12W O 0.9855(3) 0.4714(6) 0.7768(5) 0.068(4) Uani 0.3 1 d . . P . .
H12H H 0.986749 0.511952 0.780745 0.082 Uiso 0.3 1 d R U P . .
H12I H 0.976789 0.461782 0.738885 0.082 Uiso 0.3 1 d R U P . .
O13W O 0.6094(3) 0.2280(6) 0.3083(5) 0.059(3) Uani 0.3 1 d . . P . .
H13A H 0.628817 0.234989 0.293553 0.071 Uiso 0.3 1 d R U P . .
H13B H 0.597217 0.197639 0.288003 0.071 Uiso 0.3 1 d R U P . .
O14W O 0.5940(3) 0.1985(6) 0.6383(5) 0.071(4) Uani 0.3 1 d . . P . .
H14D H 0.615557 0.204531 0.659663 0.085 Uiso 0.3 1 d R U P . .
H14E H 0.594847 0.170331 0.610363 0.085 Uiso 0.3 1 d R U P . .
O15W O 0.9046(3) 0.7092(6) 0.2975(6) 0.084(4) Uani 0.3 1 d . . P . .
H15C H 0.898844 0.705360 0.333377 0.100 Uiso 0.3 1 d R U P . .
H15D H 0.894304 0.742500 0.279427 0.100 Uiso 0.3 1 d R U P . .
O16W O 0.9633(3) 0.7854(6) 0.7578(6) 0.076(4) Uani 0.3 1 d . U P . .
H16A H 0.958732 0.780644 0.718231 0.091 Uiso 0.3 1 d R U P . .
H16B H 0.976072 0.753834 0.774681 0.091 Uiso 0.3 1 d R U P . .
O17W O 0.4909(3) 0.6903(6) 0.2805(7) 0.082(4) Uani 0.3 1 d . . P . .
H17B H 0.511083 0.691720 0.306998 0.098 Uiso 0.3 1 d R U P . .
H17C H 0.493533 0.666400 0.249988 0.098 Uiso 0.3 1 d R U P . .
O18W O 0.5502(3) 0.8124(5) 0.4171(6) 0.070(4) Uani 0.3 1 d . . P . .
H18A H 0.567814 0.829605 0.403145 0.084 Uiso 0.3 1 d R U P . .
H18B H 0.558784 0.789995 0.449276 0.084 Uiso 0.3 1 d R U P . .
O19W O 0.5949(4) 0.7794(8) 0.2787(5) 0.093(5) Uani 0.3 1 d . . P . .
H19A H 0.578454 0.775978 0.301091 0.112 Uiso 0.3 1 d R U P . .
H19B H 0.608374 0.811818 0.290601 0.112 Uiso 0.3 1 d R U P . .
O20W O 0.9235(3) 0.6124(6) 0.2165(5) 0.062(3) Uani 0.3 1 d . . P . .
H20A H 0.901896 0.623587 0.220495 0.074 Uiso 0.3 1 d R U P . .
H20B H 0.924356 0.571727 0.213475 0.074 Uiso 0.3 1 d R U P . .
O21W O 0.5621(3) 0.3846(7) 0.3017(5) 0.092(5) Uani 0.3 1 d . . P . .
H21A H 0.539787 0.396761 0.291366 0.110 Uiso 0.3 1 d R U P . .
H21B H 0.562737 0.344091 0.306966 0.110 Uiso 0.3 1 d R U P . .
O22W O 0.4412(3) 0.6981(7) 0.3959(6) 0.095(5) Uani 0.3 1 d . . P . .
H22A H 0.454085 0.714169 0.371214 0.114 Uiso 0.3 1 d R U P . .
H22B H 0.448745 0.712529 0.432664 0.114 Uiso 0.3 1 d R U P . .
O23W O 0.5577(3) 0.1261(6) 0.5882(6) 0.074(4) Uani 0.3 1 d . . P . .
H23A H 0.577160 0.104930 0.594880 0.088 Uiso 0.3 1 d R U P . .
H23B H 0.545660 0.120360 0.551450 0.088 Uiso 0.3 1 d R U P . .
O6A O 0.90880(8) 0.34632(16) 0.47324(13) 0.048 Uani 0.5 1 d . . P N 2
N7A N 1.02512(11) 0.6033(2) 0.5310(2) 0.063 Uani 0.5 1 d . . P M 2
O22A O 0.73000(10) 0.57906(16) 0.73999(15) 0.059 Uani 0.5 1 d . . P O 2
N4A N 0.75953(12) 0.8072(2) 0.2751(2) 0.075 Uani 0.5 1 d . . P L 2
O23A O 0.85492(8) 0.29348(15) 0.52838(13) 0.047 Uani 0.5 1 d . . P N 2
N1A N 0.81482(13) 0.2818(2) 0.0902(2) 0.078 Uani 0.5 1 d . . P K 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C2 C1 H1 116.9 . . ?
N1 C1 H1 116.9 . . ?
N1 C1 C2 126.1(5) . . ?
N1A C1 C2 126.1(5) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 C4 116.8(5) . . ?
C2 C3 C6 119.2(5) . . ?
C4 C3 C6 123.9(5) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.3(5) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 N1 121.6(5) . . ?
C4 C5 N1A 121.6(5) . . ?
N1 C5 H5 119.2 . . ?
N2 C6 C3 122.5(4) . . ?
O1 C6 C3 119.3(4) . . ?
O1 C6 N2 118.2(4) . . ?
C8 C7 H7 115.4 . . ?
N3 C7 H7 115.4 . . ?
N3 C7 C8 129.3(4) . . ?
C9 C8 C7 111.5(4) . . ?
C13 C8 C7 124.5(5) . . ?
C13 C8 C9 123.9(5) . . ?
C8 C9 H9 121.5 . . ?
C10 C9 C8 116.9(5) . . ?
C10 C9 H9 121.5 . . ?
C9 C10 C14 117.8(5) . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 C14 121.6(5) . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.6(5) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C15 118.6(4) . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 C15 120.3(4) . . ?
C12 C13 C8 115.1(5) . . ?
O2 C13 C8 121.4(4) . . ?
O2 C13 C12 123.5(4) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 108.8 . . ?
C12 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
O3 C15 C12 113.6(4) . . ?
O3 C15 H15A 108.8 . . ?
O3 C15 H15B 108.8 . . ?
C17 C16 H16 116.3 . . ?
N4 C16 H16 116.3 . . ?
N4 C16 C17 127.5(5) . . ?
N4A C16 C17 127.5(5) . . ?
C16 C17 H17 122.1 . . ?
C18 C17 C16 115.9(6) . . ?
C18 C17 H17 122.1 . . ?
C17 C18 C19 121.8(6) . . ?
C17 C18 C21 122.8(5) . . ?
C19 C18 C21 115.4(5) . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.2(6) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 119.2 . . ?
N4 C20 C19 121.7(5) . . ?
N4 C20 H20 119.2 . . ?
N4A C20 C19 121.7(5) . . ?
N5 C21 C18 117.9(4) . . ?
O4 C21 C18 120.3(5) . . ?
O4 C21 N5 120.9(4) . . ?
C23 C22 H22 115.7 . . ?
N6 C22 H22 115.7 . . ?
N6 C22 C23 128.7(5) . . ?
C24 C23 C22 114.2(5) . . ?
C28 C23 C22 122.7(5) . . ?
C28 C23 C24 123.1(5) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C29 119.4(5) . . ?
C26 C25 C24 118.3(5) . . ?
C26 C25 C29 122.2(5) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.9(5) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 120.0(5) . . ?
C26 C27 C30 118.4(5) . . ?
C30 C27 C28 121.2(4) . . ?
C23 C28 C27 116.8(4) . . ?
O5 C28 C23 126.1(5) . . ?
O5 C28 C27 117.1(4) . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.3 . . ?
C27 C30 H30B 109.3 . . ?
C27 C30 O6 111.7(4) . . ?
C27 C30 O6A 111.7(4) . . ?
H30A C30 H30B 107.9 . . ?
O6 C30 H30A 109.3 . . ?
O6 C30 H30B 109.3 . . ?
C32 C31 H31 119.4 . . ?
C32 C31 N7 121.2(5) . . ?
C32 C31 N7A 121.2(5) . . ?
N7 C31 H31 119.4 . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.2(5) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C36 120.0(5) . . ?
C34 C33 C32 116.6(5) . . ?
C34 C33 C36 123.4(5) . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.0(5) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 118.8 . . ?
C34 C35 N7 122.5(5) . . ?
C34 C35 N7A 122.5(5) . . ?
N7 C35 H35 118.8 . . ?
N8 C36 C33 118.3(4) . . ?
O7 C36 C33 117.5(4) . . ?
O7 C36 N8 124.0(4) . . ?
C38 C37 H37 116.1 . . ?
N9 C37 H37 116.1 . . ?
N9 C37 C38 127.8(4) . . ?
C37 C38 C39 117.9(4) . . ?
C43 C38 C37 126.5(4) . . ?
C43 C38 C39 115.5(4) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.9(5) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 C41 119.0(5) . . ?
C39 C40 C44 119.2(5) . . ?
C41 C40 C44 121.7(5) . . ?
C40 C41 H41 118.8 . . ?
C40 C41 C42 122.5(5) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 C43 118.8(5) . . ?
C41 C42 C45 120.1(4) . . ?
C43 C42 C45 120.5(4) . . ?
C42 C43 C38 121.2(4) . . ?
O8 C43 C38 119.7(4) . . ?
O8 C43 C42 118.9(4) . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 108.7 . . ?
C42 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
O9 C45 C42 114.3(3) . . ?
O9 C45 H45A 108.7 . . ?
O9 C45 H45B 108.7 . . ?
C47 C46 H46 117.6 . . ?
N10 C46 H46 117.6 . . ?
N10 C46 C47 124.8(5) . . ?
C46 C47 H47 121.5 . . ?
C48 C47 C46 117.1(6) . . ?
C48 C47 H47 121.5 . . ?
C47 C48 C49 117.6(6) . . ?
C47 C48 C51 118.5(5) . . ?
C49 C48 C51 123.8(6) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.4(6) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 118.5 . . ?
N10 C50 C49 122.9(6) . . ?
N10 C50 H50 118.5 . . ?
N11 C51 C48 119.1(5) . . ?
N11 C51 O10 121.9(4) . . ?
O10 C51 C48 118.0(5) . . ?
C53 C52 H52 117.1 . . ?
N12 C52 H52 117.1 . . ?
N12 C52 C53 125.8(4) . . ?
C54 C53 C52 115.8(5) . . ?
C54 C53 C58 119.2(5) . . ?
C58 C53 C52 124.8(5) . . ?
C53 C54 H54 118.6 . . ?
C55 C54 C53 122.9(5) . . ?
C55 C54 H54 118.6 . . ?
C54 C55 C56 117.8(5) . . ?
C54 C55 C59 124.6(5) . . ?
C56 C55 C59 117.6(5) . . ?
C55 C56 H56 119.0 . . ?
C55 C56 C57 121.9(5) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 C60 117.4(4) . . ?
C58 C57 C56 116.2(4) . . ?
C58 C57 C60 126.1(5) . . ?
C57 C58 C53 121.1(5) . . ?
O11 C58 C53 120.5(4) . . ?
O11 C58 C57 118.4(4) . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 110.2 . . ?
C57 C60 H60B 110.2 . . ?
H60A C60 H60B 108.5 . . ?
O12 C60 C57 107.5(4) . . ?
O12 C60 H60A 110.2 . . ?
O12 C60 H60B 110.2 . . ?
C62 C61 H61 122.9 . . ?
N13 C61 H61 122.9 . . ?
N13 C61 C62 114.2(7) . . ?
C61 C62 H62 121.0 . . ?
C63 C62 C61 118.0(8) . . ?
C63 C62 H62 121.0 . . ?
C62 C63 C64 121.6(8) . . ?
C62 C63 C66 115.4(8) . . ?
C64 C63 C66 122.6(8) . . ?
C63 C64 H64 118.6 . . ?
C65 C64 C63 122.8(9) . . ?
C65 C64 H64 118.6 . . ?
C64 C65 H65 120.9 . . ?
C64 C65 N13 118.2(8) . . ?
N13 C65 H65 120.9 . . ?
N14 C66 C63 126.1(6) . . ?
O13 C66 C63 110.5(6) . . ?
O13 C66 N14 121.4(5) . . ?
C68 C67 H67 118.9 . . ?
N15 C67 H67 118.9 . . ?
N15 C67 C68 122.2(6) . . ?
C67 C68 C69 113.0(6) . . ?
C73 C68 C67 132.4(6) . . ?
C73 C68 C69 114.5(6) . . ?
C68 C69 H69 115.8 . . ?
C70 C69 C68 128.4(7) . . ?
C70 C69 H69 115.8 . . ?
C69 C70 C71 113.5(6) . . ?
C69 C70 C74 126.9(7) . . ?
C74 C70 C71 119.6(6) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.8(6) . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C73 121.2(6) . . ?
C71 C72 C75 121.9(6) . . ?
C73 C72 C75 116.8(5) . . ?
C68 C73 C72 121.5(5) . . ?
O14 C73 C68 112.3(5) . . ?
O14 C73 C72 126.2(6) . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 111.0 . . ?
C72 C75 H75B 111.0 . . ?
H75A C75 H75B 109.0 . . ?
O15 C75 C72 103.7(4) . . ?
O15 C75 H75A 111.0 . . ?
O15 C75 H75B 111.0 . . ?
C77 C76 H76 118.7 . . ?
N16 C76 H76 118.7 . . ?
N16 C76 C77 122.7(6) . . ?
C76 C77 H77 120.2 . . ?
C76 C77 C78 119.5(6) . . ?
C78 C77 H77 120.2 . . ?
C77 C78 C81 116.7(5) . . ?
C79 C78 C77 113.1(6) . . ?
C79 C78 C81 130.2(6) . . ?
C78 C79 H79 116.3 . . ?
C78 C79 C80 127.5(7) . . ?
C80 C79 H79 116.3 . . ?
C79 C80 H80 119.6 . . ?
N16 C80 C79 120.9(6) . . ?
N16 C80 H80 119.6 . . ?
N17 C81 C78 116.2(4) . . ?
O16 C81 C78 125.0(5) . . ?
O16 C81 N17 118.6(4) . . ?
C83 C82 H82 112.9 . . ?
N18 C82 H82 112.9 . . ?
N18 C82 C83 134.2(4) . . ?
C84 C83 C82 119.1(4) . . ?
C88 C83 C82 118.3(4) . . ?
C88 C83 C84 121.8(5) . . ?
C85 C84 C83 117.4(4) . . ?
C85 C84 O17 117.7(3) . . ?
O17 C84 C83 124.9(4) . . ?
C84 C85 C90 120.3(4) . . ?
C86 C85 C84 120.4(4) . . ?
C86 C85 C90 119.3(4) . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.1(5) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 C89 119.3(5) . . ?
C88 C87 C86 120.3(5) . . ?
C88 C87 C89 120.4(5) . . ?
C83 C88 C87 120.0(5) . . ?
C83 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C90 H90A 109.8 . . ?
C85 C90 H90B 109.8 . . ?
C85 C90 O18 109.5(3) . . ?
H90A C90 H90B 108.2 . . ?
O18 C90 H90A 109.8 . . ?
O18 C90 H90B 109.8 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O22 C91 H91A 109.5 . . ?
O22 C91 H91B 109.5 . . ?
O22 C91 H91C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O23 C92 H92A 109.5 . . ?
O23 C92 H92B 109.5 . . ?
O23 C92 H92C 109.5 . . ?
C1 N1 C5 114.9(4) . . ?
C6 N2 H2A 121.5 . . ?
C6 N2 N3 117.0(3) . . ?
N3 N2 H2A 121.5 . . ?
C7 N3 N2 118.7(3) . . ?
C7 N3 Tb1 127.5(2) . . ?
N2 N3 Tb1 113.7(3) . . ?
C16 N4 C20 114.6(4) . . ?
C21 N5 H5A 122.0 . . ?
C21 N5 N6 116.1(4) . . ?
N6 N5 H5A 122.0 . . ?
C22 N6 N5 118.5(3) . . ?
C22 N6 Tb1 123.4(3) . . ?
N5 N6 Tb1 116.0(3) . . ?
C35 N7 C31 115.3(3) . . ?
C36 N8 H8 124.0 . . ?
C36 N8 N9 111.9(3) . . ?
N9 N8 H8 124.0 . . ?
C37 N9 N8 115.0(3) . . ?
C37 N9 Tb2 128.3(2) . . ?
N8 N9 Tb2 115.5(2) . . ?
C50 N10 C46 115.5(4) . . ?
C51 N11 H11A 121.6 . . ?
C51 N11 N12 116.8(4) . . ?
N12 N11 H11A 121.6 . . ?
C52 N12 N11 115.0(3) . . ?
C52 N12 Tb5 129.4(3) . . ?
N11 N12 Tb5 115.1(3) . . ?
C61 N13 C65 125.0(5) . . ?
C66 N14 H14 122.7 . . ?
C66 N14 N15 114.5(4) . . ?
N15 N14 H14 122.7 . . ?
C67 N15 N14 115.1(3) . . ?
C67 N15 Tb5 130.3(3) . . ?
N14 N15 Tb5 113.8(3) . . ?
C80 N16 C76 116.1(4) . . ?
C81 N17 H17A 122.2 . . ?
N18 N17 C81 115.6(4) . . ?
N18 N17 H17A 122.2 . . ?
C82 N18 N17 117.5(4) . . ?
C82 N18 Tb4 123.8(3) . . ?
N17 N18 Tb4 116.3(3) . . ?
O19 N19 O21 117.0(6) . . ?
O19 N19 Tb4 58.3(3) . . ?
O20 N19 O19 116.5(5) . . ?
O20 N19 O21 126.3(6) . . ?
O20 N19 Tb4 58.4(3) . . ?
O21 N19 Tb4 175.1(5) . . ?
C6 O1 Tb1 124.8(2) . . ?
C13 O2 Tb1 135.5(2) . . ?
C13 O2 Tb3 127.4(2) . . ?
Tb1 O2 Tb3 97.07(11) . . ?
C15 O3 Tb3 111.50(19) . . ?
C15 O3 Tb4 132.90(18) . . ?
C15 O3 Tb5 117.98(19) . . ?
Tb3 O3 Tb4 94.48(10) . . ?
Tb3 O3 Tb5 95.47(10) . . ?
Tb5 O3 Tb4 96.66(10) . . ?
C21 O4 Tb1 122.8(2) . . ?
C28 O5 Tb1 126.3(2) . . ?
C28 O5 Tb2 134.9(2) . . ?
Tb2 O5 Tb1 98.76(10) . . ?
C30 O6 Tb2 109.9(2) . . ?
C36 O7 Tb2 120.1(2) . . ?
C43 O8 Tb2 134.78(19) . . ?
C43 O8 Tb3 127.39(19) . . ?
Tb2 O8 Tb3 96.55(10) . . ?
C45 O9 Tb3 108.84(17) . . ?
C45 O9 Tb4 117.27(17) . . ?
C45 O9 Tb5 135.61(17) . . ?
Tb3 O9 Tb4 93.33(10) . . ?
Tb3 O9 Tb5 95.23(11) . . ?
Tb5 O9 Tb4 97.20(10) . . ?
C51 O10 Tb5 117.6(2) . . ?
C58 O11 Tb3 127.01(18) . . ?
C58 O11 Tb5 134.60(19) . . ?
Tb3 O11 Tb5 97.88(11) . . ?
C60 O12 Tb1 114.2(2) . . ?
C60 O12 Tb2 134.87(19) . . ?
C60 O12 Tb3 112.50(18) . . ?
Tb2 O12 Tb1 95.22(10) . . ?
Tb2 O12 Tb3 96.86(11) . . ?
Tb3 O12 Tb1 95.56(10) . . ?
C66 O13 Tb5 125.9(3) . . ?
C73 O14 Tb4 120.3(2) . . ?
C73 O14 Tb5 141.6(3) . . ?
Tb5 O14 Tb4 97.68(10) . . ?
C75 O15 Tb4 124.2(2) . . ?
C81 O16 Tb4 124.8(3) . . ?
C84 O17 Tb3 127.07(16) . . ?
C84 O17 Tb4 132.47(16) . . ?
Tb3 O17 Tb4 98.51(11) . . ?
C90 O18 Tb1 126.50(17) . . ?
C90 O18 Tb2 116.61(16) . . ?
C90 O18 Tb3 112.36(15) . . ?
Tb1 O18 Tb2 96.38(10) . . ?
Tb3 O18 Tb1 102.36(12) . . ?
Tb3 O18 Tb2 98.00(10) . . ?
N19 O19 Tb4 97.2(3) . . ?
N19 O20 Tb4 97.2(4) . . ?
C91 O22 Tb5 121.3(3) . . ?
C92 O23 Tb2 111.4(3) . . ?
N3 Tb1 Tb2 148.48(9) . . ?
N3 Tb1 Tb3 106.85(8) . . ?
N6 Tb1 N3 105.87(13) . . ?
N6 Tb1 Tb2 100.09(10) . . ?
N6 Tb1 Tb3 140.10(9) . . ?
O1 Tb1 N3 63.56(12) . . ?
O1 Tb1 N6 85.56(12) . . ?
O1 Tb1 O2 126.87(11) . . ?
O1 Tb1 O4 124.66(11) . . ?
O1 Tb1 O5 72.47(10) . . ?
O1 Tb1 O12 142.92(10) . . ?
O1 Tb1 Tb2 101.63(8) . . ?
O1 Tb1 Tb3 129.72(7) . . ?
O2 Tb1 N3 71.92(11) . . ?
O2 Tb1 N6 135.34(13) . . ?
O2 Tb1 O5 141.28(10) . . ?
O2 Tb1 O12 73.22(10) . . ?
O2 Tb1 Tb2 101.51(7) . . ?
O2 Tb1 Tb3 41.96(7) . . ?
O4 Tb1 N3 81.16(13) . . ?
O4 Tb1 N6 63.82(13) . . ?
O4 Tb1 O2 71.96(11) . . ?
O4 Tb1 O5 128.79(11) . . ?
O4 Tb1 O12 89.56(11) . . ?
O4 Tb1 Tb2 127.15(9) . . ?
O4 Tb1 Tb3 99.59(8) . . ?
O5 Tb1 N3 135.99(12) . . ?
O5 Tb1 N6 71.27(12) . . ?
O5 Tb1 O12 74.67(9) . . ?
O5 Tb1 Tb2 39.96(7) . . ?
O5 Tb1 Tb3 99.33(7) . . ?
O12 Tb1 N3 145.11(11) . . ?
O12 Tb1 N6 99.78(12) . . ?
O12 Tb1 Tb2 41.29(7) . . ?
O12 Tb1 Tb3 41.53(7) . . ?
O18 Tb1 N3 107.93(11) . . ?
O18 Tb1 N6 142.32(12) . . ?
O18 Tb1 O1 94.84(10) . . ?
O18 Tb1 O2 72.21(10) . . ?
O18 Tb1 O4 137.76(10) . . ?
O18 Tb1 O5 72.98(10) . . ?
O18 Tb1 O12 59.01(10) . . ?
O18 Tb1 Tb2 42.84(7) . . ?
O18 Tb1 Tb3 38.18(7) . . ?
Tb2 Tb1 Tb3 59.613(7) . . ?
N9 Tb2 O23 88.76(12) . . ?
N9 Tb2 Tb1 145.12(10) . . ?
N9 Tb2 Tb3 103.91(8) . . ?
N9 Tb2 O23A 88.76(12) . . ?
O5 Tb2 N9 141.33(12) . . ?
O5 Tb2 O6 75.11(10) . . ?
O5 Tb2 O7 77.89(10) . . ?
O5 Tb2 O8 142.06(10) . . ?
O5 Tb2 O12 77.79(10) . . ?
O5 Tb2 O18 72.36(9) . . ?
O5 Tb2 O23 115.41(10) . . ?
O5 Tb2 Tb1 41.28(7) . . ?
O5 Tb2 Tb3 101.74(7) . . ?
O5 Tb2 O6A 75.11(10) . . ?
O5 Tb2 O23A 115.41(10) . . ?
O6 Tb2 N9 88.67(11) . . ?
O6 Tb2 O23 67.41(10) . . ?
O6 Tb2 Tb1 115.39(7) . . ?
O6 Tb2 Tb3 161.29(8) . . ?
O7 Tb2 N9 64.17(12) . . ?
O7 Tb2 O6 76.75(10) . . ?
O7 Tb2 O8 125.53(10) . . ?
O7 Tb2 O18 135.22(10) . . ?
O7 Tb2 O23 135.43(10) . . ?
O7 Tb2 Tb1 95.69(7) . . ?
O7 Tb2 Tb3 121.09(7) . . ?
O7 Tb2 O6A 76.75(10) . . ?
O7 Tb2 O23A 135.43(10) . . ?
O8 Tb2 N9 72.44(11) . . ?
O8 Tb2 O6 134.48(10) . . ?
O8 Tb2 O18 70.53(9) . . ?
O8 Tb2 O23 71.07(10) . . ?
O8 Tb2 Tb1 102.25(7) . . ?
O8 Tb2 Tb3 41.91(7) . . ?
O8 Tb2 O6A 134.48(10) . . ?
O8 Tb2 O23A 71.07(10) . . ?
O12 Tb2 N9 103.24(12) . . ?
O12 Tb2 O6 148.72(10) . . ?
O12 Tb2 O7 82.60(10) . . ?
O12 Tb2 O8 76.77(10) . . ?
O12 Tb2 O18 59.11(10) . . ?
O12 Tb2 O23 140.31(10) . . ?
O12 Tb2 Tb1 43.48(7) . . ?
O12 Tb2 Tb3 41.97(7) . . ?
O12 Tb2 O6A 148.72(10) . . ?
O12 Tb2 O23A 140.31(10) . . ?
O18 Tb2 N9 141.76(10) . . ?
O18 Tb2 O6 124.66(10) . . ?
O18 Tb2 O23 88.12(10) . . ?
O18 Tb2 Tb1 40.78(7) . . ?
O18 Tb2 Tb3 39.31(7) . . ?
O18 Tb2 O6A 124.66(10) . . ?
O18 Tb2 O23A 88.12(10) . . ?
O23 Tb2 Tb1 122.90(7) . . ?
O23 Tb2 Tb3 98.60(7) . . ?
Tb3 Tb2 Tb1 60.701(7) . . ?
O6A Tb2 N9 88.67(11) . . ?
O6A Tb2 Tb1 115.39(7) . . ?
O6A Tb2 Tb3 161.29(8) . . ?
O6A Tb2 O23A 67.41(10) . . ?
O23A Tb2 Tb1 122.90(7) . . ?
O23A Tb2 Tb3 98.60(7) . . ?
O2 Tb3 Tb1 40.98(7) . . ?
O2 Tb3 Tb2 100.60(7) . . ?
O2 Tb3 Tb4 92.39(7) . . ?
O2 Tb3 Tb5 120.10(7) . . ?
O3 Tb3 O2 79.88(10) . . ?
O3 Tb3 O8 137.50(9) . . ?
O3 Tb3 O9 64.23(10) . . ?
O3 Tb3 O12 125.73(11) . . ?
O3 Tb3 Tb1 119.69(7) . . ?
O3 Tb3 Tb2 163.81(7) . . ?
O3 Tb3 Tb4 43.92(7) . . ?
O3 Tb3 Tb5 43.36(7) . . ?
O8 Tb3 O2 141.82(10) . . ?
O8 Tb3 O9 79.84(9) . . ?
O8 Tb3 O12 75.76(10) . . ?
O8 Tb3 Tb1 100.88(7) . . ?
O8 Tb3 Tb2 41.54(7) . . ?
O8 Tb3 Tb4 119.32(7) . . ?
O8 Tb3 Tb5 94.74(7) . . ?
O9 Tb3 O2 136.06(10) . . ?
O9 Tb3 Tb1 165.34(7) . . ?
O9 Tb3 Tb2 121.00(7) . . ?
O9 Tb3 Tb4 44.17(7) . . ?
O9 Tb3 Tb5 42.76(7) . . ?
O11 Tb3 O2 118.72(11) . . ?
O11 Tb3 O3 73.56(10) . . ?
O11 Tb3 O8 76.33(10) . . ?
O11 Tb3 O9 75.82(10) . . ?
O11 Tb3 O12 79.17(10) . . ?
O11 Tb3 Tb1 118.70(7) . . ?
O11 Tb3 Tb2 92.43(7) . . ?
O11 Tb3 Tb4 103.75(7) . . ?
O11 Tb3 Tb5 41.50(7) . . ?
O12 Tb3 O2 73.55(10) . . ?
O12 Tb3 O9 148.44(10) . . ?
O12 Tb3 Tb1 42.91(7) . . ?
O12 Tb3 Tb2 41.18(7) . . ?
O12 Tb3 Tb4 164.92(7) . . ?
O12 Tb3 Tb5 119.80(7) . . ?
O17 Tb3 O2 72.92(10) . . ?
O17 Tb3 O3 76.27(10) . . ?
O17 Tb3 O8 116.55(11) . . ?
O17 Tb3 O9 74.53(10) . . ?
O17 Tb3 O11 144.52(10) . . ?
O17 Tb3 O12 134.79(9) . . ?
O17 Tb3 Tb1 92.36(7) . . ?
O17 Tb3 Tb2 119.52(7) . . ?
O17 Tb3 Tb4 40.77(7) . . ?
O17 Tb3 Tb5 103.05(7) . . ?
O18 Tb3 O2 72.46(10) . . ?
O18 Tb3 O3 148.12(10) . . ?
O18 Tb3 O8 73.00(10) . . ?
O18 Tb3 O9 129.44(10) . . ?
O18 Tb3 O11 134.10(10) . . ?
O18 Tb3 O12 60.80(10) . . ?
O18 Tb3 O17 80.65(10) . . ?
O18 Tb3 Tb1 39.46(7) . . ?
O18 Tb3 Tb2 42.69(7) . . ?
O18 Tb3 Tb4 120.84(7) . . ?
O18 Tb3 Tb5 167.42(7) . . ?
Tb2 Tb3 Tb1 59.686(7) . . ?
Tb2 Tb3 Tb4 151.186(9) . . ?
Tb2 Tb3 Tb5 128.210(8) . . ?
Tb4 Tb3 Tb1 127.236(9) . . ?
Tb4 Tb3 Tb5 62.329(7) . . ?
Tb5 Tb3 Tb1 150.317(9) . . ?
N18 Tb4 N19 90.23(15) . . ?
N18 Tb4 Tb3 100.70(9) . . ?
N18 Tb4 Tb5 132.58(10) . . ?
N19 Tb4 Tb3 109.32(9) . . ?
N19 Tb4 Tb5 135.72(11) . . ?
O3 Tb4 N18 93.58(12) . . ?
O3 Tb4 N19 150.83(11) . . ?
O3 Tb4 O9 61.61(10) . . ?
O3 Tb4 O14 70.16(9) . . ?
O3 Tb4 O15 140.66(11) . . ?
O3 Tb4 O19 151.18(11) . . ?
O3 Tb4 O20 134.37(10) . . ?
O3 Tb4 Tb3 41.60(6) . . ?
O3 Tb4 Tb5 41.62(6) . . ?
O9 Tb4 N18 143.10(11) . . ?
O9 Tb4 N19 99.53(13) . . ?
O9 Tb4 O14 71.66(10) . . ?
O9 Tb4 O15 109.40(11) . . ?
O9 Tb4 O19 122.44(12) . . ?
O9 Tb4 O20 75.96(11) . . ?
O9 Tb4 Tb3 42.50(6) . . ?
O9 Tb4 Tb5 40.98(7) . . ?
O14 Tb4 N18 128.09(13) . . ?
O14 Tb4 N19 127.82(13) . . ?
O14 Tb4 Tb3 97.76(7) . . ?
O14 Tb4 Tb5 38.65(7) . . ?
O15 Tb4 N18 106.89(13) . . ?
O15 Tb4 N19 64.14(13) . . ?
O15 Tb4 O14 70.77(11) . . ?
O15 Tb4 O19 67.69(12) . . ?
O15 Tb4 O20 67.41(12) . . ?
O15 Tb4 Tb3 151.48(9) . . ?
O15 Tb4 Tb5 104.66(9) . . ?
O16 Tb4 N18 60.38(12) . . ?
O16 Tb4 N19 121.09(13) . . ?
O16 Tb4 O3 85.40(10) . . ?
O16 Tb4 O9 135.42(11) . . ?
O16 Tb4 O14 69.18(11) . . ?
O16 Tb4 O15 76.71(12) . . ?
O16 Tb4 O19 101.10(12) . . ?
O16 Tb4 O20 139.71(11) . . ?
O16 Tb4 Tb3 124.70(8) . . ?
O16 Tb4 Tb5 94.43(8) . . ?
O17 Tb4 N18 74.03(12) . . ?
O17 Tb4 N19 79.14(12) . . ?
O17 Tb4 O3 74.19(10) . . ?
O17 Tb4 O9 73.07(9) . . ?
O17 Tb4 O14 138.46(10) . . ?
O17 Tb4 O15 143.20(12) . . ?
O17 Tb4 O16 128.47(10) . . ?
O17 Tb4 O19 80.04(11) . . ?
O17 Tb4 O20 78.29(11) . . ?
O17 Tb4 Tb3 40.71(7) . . ?
O17 Tb4 Tb5 99.83(7) . . ?
O19 Tb4 N18 66.70(14) . . ?
O19 Tb4 N19 24.55(12) . . ?
O19 Tb4 O14 138.46(11) . . ?
O19 Tb4 O20 48.89(13) . . ?
O19 Tb4 Tb3 118.82(8) . . ?
O19 Tb4 Tb5 160.21(10) . . ?
O20 Tb4 N18 112.94(14) . . ?
O20 Tb4 N19 24.39(12) . . ?
O20 Tb4 O14 113.02(12) . . ?
O20 Tb4 Tb3 95.39(8) . . ?
O20 Tb4 Tb5 111.48(9) . . ?
Tb3 Tb4 Tb5 59.168(7) . . ?
N12 Tb5 N15 130.29(14) . . ?
N12 Tb5 Tb3 98.45(9) . . ?
N12 Tb5 Tb4 135.08(10) . . ?
N15 Tb5 Tb3 121.68(8) . . ?
N15 Tb5 Tb4 93.03(10) . . ?
O3 Tb5 N12 138.84(11) . . ?
O3 Tb5 N15 82.71(11) . . ?
O3 Tb5 O22 147.12(10) . . ?
O3 Tb5 Tb3 41.17(6) . . ?
O3 Tb5 Tb4 41.71(7) . . ?
O3 Tb5 O22A 147.12(10) . . ?
O9 Tb5 N12 94.41(12) . . ?
O9 Tb5 N15 134.79(12) . . ?
O9 Tb5 O3 62.23(10) . . ?
O9 Tb5 O10 74.51(10) . . ?
O9 Tb5 O22 145.24(10) . . ?
O9 Tb5 Tb3 42.00(7) . . ?
O9 Tb5 Tb4 41.81(6) . . ?
O9 Tb5 O22A 145.24(10) . . ?
O10 Tb5 N12 63.80(12) . . ?
O10 Tb5 N15 115.54(11) . . ?
O10 Tb5 O3 130.12(10) . . ?
O10 Tb5 O22 70.74(10) . . ?
O10 Tb5 Tb3 113.80(7) . . ?
O10 Tb5 Tb4 89.34(7) . . ?
O10 Tb5 O22A 70.74(10) . . ?
O11 Tb5 N12 70.11(11) . . ?
O11 Tb5 N15 122.09(12) . . ?
O11 Tb5 O3 71.03(9) . . ?
O11 Tb5 O9 74.40(10) . . ?
O11 Tb5 O10 120.97(10) . . ?
O11 Tb5 O22 124.29(11) . . ?
O11 Tb5 Tb3 40.62(7) . . ?
O11 Tb5 Tb4 99.04(7) . . ?
O11 Tb5 O22A 124.29(11) . . ?
O13 Tb5 N12 85.43(13) . . ?
O13 Tb5 N15 62.54(13) . . ?
O13 Tb5 O3 92.27(11) . . ?
O13 Tb5 O9 139.91(10) . . ?
O13 Tb5 O10 137.61(11) . . ?
O13 Tb5 O11 67.89(11) . . ?
O13 Tb5 O22 71.67(11) . . ?
O13 Tb5 Tb3 98.25(7) . . ?
O13 Tb5 Tb4 132.17(8) . . ?
O13 Tb5 O22A 71.67(11) . . ?
O14 Tb5 N12 136.17(13) . . ?
O14 Tb5 N15 66.45(13) . . ?
O14 Tb5 O3 74.37(10) . . ?
O14 Tb5 O9 76.69(10) . . ?
O14 Tb5 O10 72.51(11) . . ?
O14 Tb5 O11 142.33(10) . . ?
O14 Tb5 O13 128.48(12) . . ?
O14 Tb5 O22 93.06(11) . . ?
O14 Tb5 Tb3 102.10(8) . . ?
O14 Tb5 Tb4 43.67(8) . . ?
O14 Tb5 O22A 93.06(11) . . ?
O22 Tb5 N12 70.02(12) . . ?
O22 Tb5 N15 64.46(12) . . ?
O22 Tb5 Tb3 164.84(8) . . ?
O22 Tb5 Tb4 136.64(8) . . ?
Tb3 Tb5 Tb4 58.504(7) . . ?
O22A Tb5 N12 70.02(12) . . ?
O22A Tb5 N15 64.46(12) . . ?
O22A Tb5 Tb3 164.84(8) . . ?
O22A Tb5 Tb4 136.64(8) . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
C93 C94 H94A 107.9 . . ?
C93 C94 H94B 107.9 . . ?
H94A C94 H94B 107.2 . . ?
N20 C94 C93 117.6(11) . . ?
N20 C94 H94A 107.9 . . ?
N20 C94 H94B 107.9 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
C95 C96 H96A 110.0 . . ?
C95 C96 H96B 110.0 . . ?
H96A C96 H96B 108.4 . . ?
N20 C96 C95 108.4(9) . . ?
N20 C96 H96A 110.0 . . ?
N20 C96 H96B 110.0 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
C97 C98 H98A 108.1 . . ?
C97 C98 H98B 108.1 . . ?
C97 C98 N20 116.9(9) . . ?
H98A C98 H98B 107.3 . . ?
N20 C98 H98A 108.1 . . ?
N20 C98 H98B 108.1 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
C99 C100 H10A 111.6 . . ?
C99 C100 H10B 111.6 . . ?
H10A C100 H10B 109.4 . . ?
N21 C100 C99 100.9(11) . . ?
N21 C100 H10A 111.6 . . ?
N21 C100 H10B 111.6 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C102 C101 H10C 109.5 . . ?
C102 C101 H10D 109.5 . . ?
C102 C101 H10E 109.5 . . ?
C101 C102 H10F 110.0 . . ?
C101 C102 H10G 110.0 . . ?
H10F C102 H10G 108.4 . . ?
N21 C102 C101 108.5(10) . . ?
N21 C102 H10F 110.0 . . ?
N21 C102 H10G 110.0 . . ?
H10H C103 H10I 109.5 . . ?
H10H C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
C104 C103 H10H 109.5 . . ?
C104 C103 H10I 109.5 . . ?
C104 C103 H10J 109.5 . . ?
C103 C104 H10K 109.4 . . ?
C103 C104 H10L 109.4 . . ?
C103 C104 N21 111.1(9) . . ?
H10K C104 H10L 108.0 . . ?
N21 C104 H10K 109.4 . . ?
N21 C104 H10L 109.4 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C106 C105 H10M 109.5 . . ?
C106 C105 H10N 109.5 . . ?
C106 C105 H10O 109.5 . . ?
C105 C106 H10P 107.5 . . ?
C105 C106 H10Q 107.5 . . ?
C105 C106 N22 119.4(10) . . ?
H10P C106 H10Q 107.0 . . ?
N22 C106 H10P 107.5 . . ?
N22 C106 H10Q 107.5 . . ?
H10R C107 H10S 109.5 . . ?
H10R C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
C108 C107 H10R 109.5 . . ?
C108 C107 H10S 109.5 . . ?
C108 C107 H10T 109.5 . . ?
C107 C108 H10U 107.0 . . ?
C107 C108 H10V 107.0 . . ?
H10U C108 H10V 106.7 . . ?
N22 C108 C107 121.4(10) . . ?
N22 C108 H10U 107.0 . . ?
N22 C108 H10V 107.0 . . ?
H10W C109 H10X 109.5 . . ?
H10W C109 H10Y 109.5 . . ?
H10X C109 H10Y 109.5 . . ?
C110 C109 H10W 109.5 . . ?
C110 C109 H10X 109.5 . . ?
C110 C109 H10Y 109.5 . . ?
C109 C110 H11B 109.6 . . ?
C109 C110 H11C 109.6 . . ?
H11B C110 H11C 108.2 . . ?
N22 C110 C109 110.1(10) . . ?
N22 C110 H11B 109.6 . . ?
N22 C110 H11C 109.6 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C112 C111 H11D 108.0 . . ?
C112 C111 H11E 111.1 . . ?
C112 C111 H11F 109.3 . . ?
C111 C112 H11G 108.0 . . ?
C111 C112 H11H 108.0 . . ?
C111 C112 N23 117.2(11) . . ?
H11G C112 H11H 107.2 . . ?
N23 C112 H11G 108.0 . . ?
N23 C112 H11H 108.0 . . ?
H11I C113 H11J 109.5 . . ?
H11I C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
C114 C113 H11I 109.5 . . ?
C114 C113 H11J 109.5 . . ?
C114 C113 H11K 109.5 . . ?
C113 C114 H11L 106.0 . . ?
C113 C114 H11M 106.0 . . ?
H11L C114 H11M 106.3 . . ?
N23 C114 C113 125.3(10) . . ?
N23 C114 H11L 106.0 . . ?
N23 C114 H11M 106.0 . . ?
H11N C115 H11O 109.5 . . ?
H11N C115 H11P 109.5 . . ?
H11O C115 H11P 109.5 . . ?
C116 C115 H11N 109.5 . . ?
C116 C115 H11O 109.5 . . ?
C116 C115 H11P 109.5 . . ?
C115 C116 H11Q 111.6 . . ?
C115 C116 H11R 111.6 . . ?
H11Q C116 H11R 109.4 . . ?
N23 C116 C115 100.7(10) . . ?
N23 C116 H11Q 111.6 . . ?
N23 C116 H11R 111.6 . . ?
H11S C117 H11T 109.5 . . ?
H11S C117 H11U 109.5 . . ?
H11T C117 H11U 109.5 . . ?
C118 C117 H11S 109.5 . . ?
C118 C117 H11T 109.5 . . ?
C118 C117 H11U 109.5 . . ?
C117 C118 H11V 110.1 . . ?
C117 C118 H11W 110.1 . . ?
H11V C118 H11W 108.5 . . ?
N24 C118 C117 107.8(8) . . ?
N24 C118 H11V 110.1 . . ?
N24 C118 H11W 110.1 . . ?
H11X C119 H11Y 109.5 . . ?
H11X C119 H 109.5 . . ?
H11Y C119 H 109.5 . . ?
C120 C119 H11X 109.5 . . ?
C120 C119 H11Y 109.5 . . ?
C120 C119 H 109.5 . . ?
C119 C120 H12A 111.0 . . ?
C119 C120 H12B 111.0 . . ?
C119 C120 N24 103.8(9) . . ?
H12A C120 H12B 109.0 . . ?
N24 C120 H12A 111.0 . . ?
N24 C120 H12B 111.0 . . ?
H12C C121 H12D 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C122 C121 H12C 109.5 . . ?
C122 C121 H12D 109.5 . . ?
C122 C121 H12E 109.5 . . ?
C121 C122 H12F 110.4 . . ?
C121 C122 H12G 110.4 . . ?
C121 C122 N24 106.7(10) . . ?
H12F C122 H12G 108.6 . . ?
N24 C122 H12F 110.4 . . ?
N24 C122 H12G 110.4 . . ?
C94 N20 C98 125.6(9) . . ?
C96 N20 C94 101.6(9) . . ?
C96 N20 C98 110.8(10) . . ?
C100 N21 C102 111.4(10) . . ?
C100 N21 C104 101.5(9) . . ?
C102 N21 C104 107.0(9) . . ?
C108 N22 C106 120.1(10) . . ?
C108 N22 C110 104.9(8) . . ?
C110 N22 C106 112.4(8) . . ?
C114 N23 C112 112.3(9) . . ?
C116 N23 C112 100.4(9) . . ?
C116 N23 C114 95.3(10) . . ?
C118 N24 C120 110.3(10) . . ?
C118 N24 C122 100.3(8) . . ?
C120 N24 C122 127.1(10) . . ?
H1WA O1W H1WB 109.4 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.4 . . ?
H4WA O4W H4WB 109.5 . . ?
H5WA O5W H5WB 109.5 . . ?
H6WA O6W H6WB 109.4 . . ?
H7WA O7W H7WB 109.4 . . ?
H8WA O8W H8WB 109.5 . . ?
H9WA O9W H9WB 111.5 . . ?
H10Z O10W HA 104.5 . . ?
H11Z O11W HB 109.5 . . ?
H12H O12W H12I 109.5 . . ?
H13A O13W H13B 109.5 . . ?
H14D O14W H14E 109.5 . . ?
H15C O15W H15D 109.5 . . ?
H16A O16W H16B 109.5 . . ?
H17B O17W H17C 109.5 . . ?
H18A O18W H18B 109.5 . . ?
H19A O19W H19B 109.5 . . ?
H20A O20W H20B 109.4 . . ?
H21A O21W H21B 109.5 . . ?
H22A O22W H22B 109.5 . . ?
H23A O23W H23B 111.7 . . ?
C30 O6A Tb2 109.9(2) . . ?
C35 N7A C31 115.3(3) . . ?
C91 O22A Tb5 121.3(3) . . ?
C16 N4A C20 114.6(4) . . ?
C92 O23A Tb2 111.4(3) . . ?
C1 N1A C5 114.9(4) . . ?
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
C1 H1 0.9500 . ?
C1 C2 1.408(8) . ?
C1 N1 1.272(7) . ?
C1 N1A 1.272(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(7) . ?
C3 C4 1.377(7) . ?
C3 C6 1.455(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.329(7) . ?
C5 H5 0.9500 . ?
C5 N1 1.416(6) . ?
C5 N1A 1.416(6) . ?
C6 N2 1.324(5) . ?
C6 O1 1.288(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.442(7) . ?
C7 N3 1.279(5) . ?
C8 C9 1.421(7) . ?
C8 C13 1.408(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(7) . ?
C10 C11 1.323(7) . ?
C10 C14 1.468(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.415(7) . ?
C12 C13 1.374(6) . ?
C12 C15 1.532(6) . ?
C13 O2 1.324(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 O3 1.437(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(7) . ?
C16 N4 1.316(6) . ?
C16 N4A 1.316(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.311(7) . ?
C18 C19 1.377(7) . ?
C18 C21 1.476(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(7) . ?
C20 H20 0.9500 . ?
C20 N4 1.360(6) . ?
C20 N4A 1.360(6) . ?
C21 N5 1.315(5) . ?
C21 O4 1.300(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.423(7) . ?
C22 N6 1.287(5) . ?
C23 C24 1.405(7) . ?
C23 C28 1.373(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.434(7) . ?
C25 C26 1.391(7) . ?
C25 C29 1.515(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(6) . ?
C27 C28 1.479(7) . ?
C27 C30 1.423(6) . ?
C28 O5 1.316(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 O6 1.488(5) . ?
C30 O6A 1.488(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.355(7) . ?
C31 N7 1.424(6) . ?
C31 N7A 1.424(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.412(6) . ?
C33 C34 1.355(7) . ?
C33 C36 1.480(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(7) . ?
C35 H35 0.9500 . ?
C35 N7 1.391(5) . ?
C35 N7A 1.391(5) . ?
C36 N8 1.307(5) . ?
C36 O7 1.275(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.410(6) . ?
C37 N9 1.277(5) . ?
C38 C39 1.461(6) . ?
C38 C43 1.404(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.339(6) . ?
C40 C41 1.374(6) . ?
C40 C44 1.524(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(6) . ?
C42 C43 1.403(6) . ?
C42 C45 1.489(6) . ?
C43 O8 1.380(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 O9 1.420(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.423(8) . ?
C46 N10 1.350(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(8) . ?
C48 C49 1.394(7) . ?
C48 C51 1.467(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.371(8) . ?
C50 H50 0.9500 . ?
C50 N10 1.334(7) . ?
C51 N11 1.299(6) . ?
C51 O10 1.327(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.463(7) . ?
C52 N12 1.273(6) . ?
C53 C54 1.414(7) . ?
C53 C58 1.424(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.323(7) . ?
C55 C56 1.437(7) . ?
C55 C59 1.542(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.455(7) . ?
C57 C58 1.373(6) . ?
C57 C60 1.526(7) . ?
C58 O11 1.340(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 O12 1.400(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.550(10) . ?
C61 N13 1.318(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.368(10) . ?
C63 C64 1.370(10) . ?
C63 C66 1.509(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.303(10) . ?
C65 H65 0.9500 . ?
C65 N13 1.453(9) . ?
C66 N14 1.309(6) . ?
C66 O13 1.254(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.392(9) . ?
C67 N15 1.259(6) . ?
C68 C69 1.438(8) . ?
C68 C73 1.386(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.358(8) . ?
C70 C71 1.480(9) . ?
C70 C74 1.418(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.373(7) . ?
C72 C73 1.414(8) . ?
C72 C75 1.503(8) . ?
C73 O14 1.286(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 O15 1.451(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.378(8) . ?
C76 N16 1.347(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.391(8) . ?
C78 C79 1.310(7) . ?
C78 C81 1.466(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.318(8) . ?
C80 H80 0.9500 . ?
C80 N16 1.315(7) . ?
C81 N17 1.364(6) . ?
C81 O16 1.218(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.524(7) . ?
C82 N18 1.254(5) . ?
C83 C84 1.421(6) . ?
C83 C88 1.348(6) . ?
C84 C85 1.387(6) . ?
C84 O17 1.419(4) . ?
C85 C86 1.383(6) . ?
C85 C90 1.536(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.390(6) . ?
C87 C88 1.364(7) . ?
C87 C89 1.558(7) . ?
C88 H88 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 O18 1.555(5) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 O22 1.446(6) . ?
C91 O22A 1.446(6) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 O23 1.541(6) . ?
C92 O23A 1.541(6) . ?
N2 H2A 0.8800 . ?
N2 N3 1.401(5) . ?
N3 Tb1 2.538(4) . ?
N5 H5A 0.8800 . ?
N5 N6 1.363(5) . ?
N6 Tb1 2.533(4) . ?
N8 H8 0.8800 . ?
N8 N9 1.416(5) . ?
N9 Tb2 2.473(4) . ?
N11 H11A 0.8800 . ?
N11 N12 1.412(5) . ?
N12 Tb5 2.542(4) . ?
N14 H14 0.8800 . ?
N14 N15 1.420(6) . ?
N15 Tb5 2.595(4) . ?
N17 H17A 0.8800 . ?
N17 N18 1.307(5) . ?
N18 Tb4 2.583(4) . ?
N19 O19 1.237(6) . ?
N19 O20 1.229(6) . ?
N19 O21 1.243(6) . ?
N19 Tb4 2.953(5) . ?
O1 Tb1 2.334(3) . ?
O2 Tb1 2.365(3) . ?
O2 Tb3 2.411(3) . ?
O3 Tb3 2.361(3) . ?
O3 Tb4 2.467(3) . ?
O3 Tb5 2.462(3) . ?
O4 Tb1 2.355(3) . ?
O5 Tb1 2.365(3) . ?
O5 Tb2 2.302(3) . ?
O6 Tb2 2.446(3) . ?
O7 Tb2 2.362(3) . ?
O8 Tb2 2.364(3) . ?
O8 Tb3 2.380(3) . ?
O9 Tb3 2.399(3) . ?
O9 Tb4 2.474(3) . ?
O9 Tb5 2.434(3) . ?
O10 Tb5 2.462(3) . ?
O11 Tb3 2.346(3) . ?
O11 Tb5 2.388(3) . ?
O12 Tb1 2.448(3) . ?
O12 Tb2 2.348(3) . ?
O12 Tb3 2.385(3) . ?
O13 Tb5 2.362(3) . ?
O14 Tb4 2.565(3) . ?
O14 Tb5 2.321(3) . ?
O15 Tb4 2.510(3) . ?
O16 Tb4 2.407(3) . ?
O17 Tb3 2.338(3) . ?
O17 Tb4 2.341(3) . ?
O18 Tb1 2.329(3) . ?
O18 Tb2 2.424(3) . ?
O18 Tb3 2.265(3) . ?
O19 Tb4 2.531(4) . ?
O20 Tb4 2.536(4) . ?
O22 Tb5 2.528(3) . ?
O23 Tb2 2.497(3) . ?
Tb1 Tb2 3.5433(4) . ?
Tb1 Tb3 3.5794(4) . ?
Tb2 Tb3 3.5406(3) . ?
Tb2 O6A 2.446(3) . ?
Tb2 O23A 2.497(3) . ?
Tb3 Tb4 3.5450(3) . ?
Tb3 Tb5 3.5699(4) . ?
Tb4 Tb5 3.6820(4) . ?
Tb5 O22A 2.528(3) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C94 1.560(14) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 N20 1.495(14) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C96 1.511(15) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 N20 1.443(14) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C98 1.516(14) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 N20 1.518(13) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99 C100 1.495(15) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 N21 1.423(16) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 C102 1.652(16) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C102 N21 1.541(15) . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 C104 1.560(16) . ?
C104 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C104 N21 1.648(15) . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C105 C106 1.478(15) . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C106 N22 1.497(13) . ?
C107 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 C108 1.609(15) . ?
C108 H10U 0.9900 . ?
C108 H10V 0.9900 . ?
C108 N22 1.447(13) . ?
C109 H10W 0.9800 . ?
C109 H10X 0.9800 . ?
C109 H10Y 0.9800 . ?
C109 C110 1.496(14) . ?
C110 H11B 0.9900 . ?
C110 H11C 0.9900 . ?
C110 N22 1.468(13) . ?
C111 H11D 0.9599 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9601 . ?
C111 C112 1.523(14) . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C112 N23 1.528(14) . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 C114 1.503(16) . ?
C114 H11L 0.9900 . ?
C114 H11M 0.9900 . ?
C114 N23 1.492(14) . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C115 C116 1.597(16) . ?
C116 H11Q 0.9900 . ?
C116 H11R 0.9900 . ?
C116 N23 1.416(14) . ?
C117 H11S 0.9800 . ?
C117 H11T 0.9800 . ?
C117 H11U 0.9800 . ?
C117 C118 1.580(15) . ?
C118 H11V 0.9900 . ?
C118 H11W 0.9900 . ?
C118 N24 1.491(14) . ?
C119 H11X 0.9800 . ?
C119 H11Y 0.9800 . ?
C119 H 0.9800 . ?
C119 C120 1.505(15) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 N24 1.564(14) . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 C122 1.540(15) . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C122 N24 1.591(15) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8502 . ?
O2W H2WA 0.8495 . ?
O2W H2WB 0.8504 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8499 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8503 . ?
O5W H5WB 0.8502 . ?
O6W H6WA 0.8505 . ?
O6W H6WB 0.8501 . ?
O7W H7WA 0.8500 . ?
O7W H7WB 0.8508 . ?
O8W H8WA 0.8499 . ?
O8W H8WB 0.8504 . ?
O9W H9WA 0.8504 . ?
O9W H9WB 0.8501 . ?
O10W H10Z 0.8503 . ?
O10W HA 0.8500 . ?
O11W H11Z 0.8497 . ?
O11W HB 0.8502 . ?
O12W H12H 0.8499 . ?
O12W H12I 0.8501 . ?
O13W H13A 0.8505 . ?
O13W H13B 0.8499 . ?
O14W H14D 0.8496 . ?
O14W H14E 0.8497 . ?
O15W H15C 0.8502 . ?
O15W H15D 0.8503 . ?
O16W H16A 0.8499 . ?
O16W H16B 0.8498 . ?
O17W H17B 0.8497 . ?
O17W H17C 0.8499 . ?
O18W H18A 0.8497 . ?
O18W H18B 0.8505 . ?
O19W H19A 0.8499 . ?
O19W H19B 0.8502 . ?
O20W H20A 0.8505 . ?
O20W H20B 0.8504 . ?
O21W H21A 0.8496 . ?
O21W H21B 0.8500 . ?
O22W H22A 0.8502 . ?
O22W H22B 0.8497 . ?
O23W H23A 0.8325 . ?
O23W H23B 0.8447 . ?
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
C1 C2 C3 C4 1.5(8) . . . . ?
C1 C2 C3 C6 -175.5(5) . . . . ?
C2 C1 N1 C5 5.2(8) . . . . ?
C2 C1 N1A C5 5.2(8) . . . . ?
C2 C3 C4 C5 2.3(8) . . . . ?
C2 C3 C6 N2 160.8(4) . . . . ?
C2 C3 C6 O1 -21.6(7) . . . . ?
C3 C4 C5 N1 -2.7(8) . . . . ?
C3 C4 C5 N1A -2.7(8) . . . . ?
C3 C6 N2 N3 180.0(3) . . . . ?
C3 C6 O1 Tb1 166.2(3) . . . . ?
C4 C3 C6 N2 -15.9(8) . . . . ?
C4 C3 C6 O1 161.6(5) . . . . ?
C4 C5 N1 C1 -1.0(7) . . . . ?
C4 C5 N1A C1 -1.0(7) . . . . ?
C6 C3 C4 C5 179.1(5) . . . . ?
C6 N2 N3 C7 -172.7(3) . . . . ?
C6 N2 N3 Tb1 9.8(4) . . . . ?
C7 C8 C9 C10 179.7(5) . . . . ?
C7 C8 C13 C12 -176.9(5) . . . . ?
C7 C8 C13 O2 3.7(7) . . . . ?
C8 C7 N3 N2 177.4(4) . . . . ?
C8 C7 N3 Tb1 -5.6(7) . . . . ?
C8 C9 C10 C11 -5.8(8) . . . . ?
C8 C9 C10 C14 -178.6(5) . . . . ?
C8 C13 O2 Tb1 31.1(6) . . . . ?
C8 C13 O2 Tb3 -149.5(3) . . . . ?
C9 C8 C13 C12 -2.1(8) . . . . ?
C9 C8 C13 O2 178.5(4) . . . . ?
C9 C10 C11 C12 5.5(9) . . . . ?
C10 C11 C12 C13 -3.3(8) . . . . ?
C10 C11 C12 C15 175.1(5) . . . . ?
C11 C12 C13 C8 1.4(7) . . . . ?
C11 C12 C13 O2 -179.2(4) . . . . ?
C11 C12 C15 O3 118.1(5) . . . . ?
C12 C13 O2 Tb1 -148.2(3) . . . . ?
C12 C13 O2 Tb3 31.2(6) . . . . ?
C12 C15 O3 Tb3 76.1(4) . . . . ?
C12 C15 O3 Tb4 -42.6(5) . . . . ?
C12 C15 O3 Tb5 -174.9(3) . . . . ?
C13 C8 C9 C10 4.3(8) . . . . ?
C13 C12 C15 O3 -63.5(6) . . . . ?
C14 C10 C11 C12 178.0(5) . . . . ?
C15 C12 C13 C8 -176.9(4) . . . . ?
C15 C12 C13 O2 2.4(7) . . . . ?
C16 C17 C18 C19 4.3(8) . . . . ?
C16 C17 C18 C21 -174.0(5) . . . . ?
C17 C16 N4 C20 -4.8(7) . . . . ?
C17 C16 N4A C20 -4.8(7) . . . . ?
C17 C18 C19 C20 -2.6(8) . . . . ?
C17 C18 C21 N5 -19.6(7) . . . . ?
C17 C18 C21 O4 170.7(4) . . . . ?
C18 C19 C20 N4 -3.1(8) . . . . ?
C18 C19 C20 N4A -3.1(8) . . . . ?
C18 C21 N5 N6 -176.1(3) . . . . ?
C18 C21 O4 Tb1 171.5(3) . . . . ?
C19 C18 C21 N5 162.1(4) . . . . ?
C19 C18 C21 O4 -7.7(7) . . . . ?
C19 C20 N4 C16 6.4(6) . . . . ?
C19 C20 N4A C16 6.4(6) . . . . ?
C21 C18 C19 C20 175.7(5) . . . . ?
C21 N5 N6 C22 171.4(4) . . . . ?
C21 N5 N6 Tb1 7.3(5) . . . . ?
C22 C23 C24 C25 -179.2(5) . . . . ?
C22 C23 C28 C27 -179.7(5) . . . . ?
C22 C23 C28 O5 1.7(8) . . . . ?
C23 C22 N6 N5 175.8(5) . . . . ?
C23 C22 N6 Tb1 -21.4(7) . . . . ?
C23 C24 C25 C26 -0.2(8) . . . . ?
C23 C24 C25 C29 178.1(5) . . . . ?
C23 C28 O5 Tb1 40.6(6) . . . . ?
C23 C28 O5 Tb2 -141.0(4) . . . . ?
C24 C23 C28 C27 -0.3(8) . . . . ?
C24 C23 C28 O5 -178.9(5) . . . . ?
C24 C25 C26 C27 -1.9(8) . . . . ?
C25 C26 C27 C28 2.9(8) . . . . ?
C25 C26 C27 C30 -169.9(5) . . . . ?
C26 C27 C28 C23 -1.8(7) . . . . ?
C26 C27 C28 O5 177.0(4) . . . . ?
C26 C27 C30 O6 119.6(5) . . . . ?
C26 C27 C30 O6A 119.6(5) . . . . ?
C27 C28 O5 Tb1 -138.0(3) . . . . ?
C27 C28 O5 Tb2 40.4(5) . . . . ?
C27 C30 O6 Tb2 81.2(4) . . . . ?
C27 C30 O6A Tb2 81.2(4) . . . . ?
C28 C23 C24 C25 1.3(9) . . . . ?
C28 C27 C30 O6 -53.0(6) . . . . ?
C28 C27 C30 O6A -53.0(6) . . . . ?
C29 C25 C26 C27 179.9(5) . . . . ?
C30 C27 C28 C23 170.8(5) . . . . ?
C30 C27 C28 O5 -10.5(7) . . . . ?
C31 C32 C33 C34 -5.2(7) . . . . ?
C31 C32 C33 C36 176.6(5) . . . . ?
C32 C31 N7 C35 3.1(6) . . . . ?
C32 C31 N7A C35 3.1(6) . . . . ?
C32 C33 C34 C35 6.2(8) . . . . ?
C32 C33 C36 N8 21.3(7) . . . . ?
C32 C33 C36 O7 -153.7(4) . . . . ?
C33 C34 C35 N7 -2.7(8) . . . . ?
C33 C34 C35 N7A -2.7(8) . . . . ?
C33 C36 N8 N9 174.8(3) . . . . ?
C33 C36 O7 Tb2 167.7(3) . . . . ?
C34 C33 C36 N8 -156.8(5) . . . . ?
C34 C33 C36 O7 28.2(7) . . . . ?
C34 C35 N7 C31 -2.1(6) . . . . ?
C34 C35 N7A C31 -2.1(6) . . . . ?
C36 C33 C34 C35 -175.6(5) . . . . ?
C36 N8 N9 C37 -170.1(4) . . . . ?
C36 N8 N9 Tb2 21.7(4) . . . . ?
C37 C38 C39 C40 173.3(5) . . . . ?
C37 C38 C43 C42 -171.3(5) . . . . ?
C37 C38 C43 O8 13.9(7) . . . . ?
C38 C37 N9 N8 174.9(5) . . . . ?
C38 C37 N9 Tb2 -18.7(7) . . . . ?
C38 C39 C40 C41 0.2(8) . . . . ?
C38 C39 C40 C44 176.0(5) . . . . ?
C38 C43 O8 Tb2 17.5(5) . . . . ?
C38 C43 O8 Tb3 -146.4(3) . . . . ?
C39 C38 C43 C42 4.5(6) . . . . ?
C39 C38 C43 O8 -170.3(4) . . . . ?
C39 C40 C41 C42 1.0(8) . . . . ?
C40 C41 C42 C43 0.6(8) . . . . ?
C40 C41 C42 C45 172.6(5) . . . . ?
C41 C42 C43 C38 -3.5(7) . . . . ?
C41 C42 C43 O8 171.3(4) . . . . ?
C41 C42 C45 O9 120.8(4) . . . . ?
C42 C43 O8 Tb2 -157.4(3) . . . . ?
C42 C43 O8 Tb3 38.7(5) . . . . ?
C42 C45 O9 Tb3 79.2(3) . . . . ?
C42 C45 O9 Tb4 -176.6(2) . . . . ?
C42 C45 O9 Tb5 -39.8(4) . . . . ?
C43 C38 C39 C40 -2.9(7) . . . . ?
C43 C42 C45 O9 -67.3(5) . . . . ?
C44 C40 C41 C42 -174.6(5) . . . . ?
C45 C42 C43 C38 -175.5(4) . . . . ?
C45 C42 C43 O8 -0.6(6) . . . . ?
C46 C47 C48 C49 -3.5(9) . . . . ?
C46 C47 C48 C51 -179.3(5) . . . . ?
C47 C46 N10 C50 -9.9(7) . . . . ?
C47 C48 C49 C50 2.5(10) . . . . ?
C47 C48 C51 N11 -179.0(5) . . . . ?
C47 C48 C51 O10 -10.5(8) . . . . ?
C48 C49 C50 N10 -5.2(10) . . . . ?
C48 C51 N11 N12 176.5(4) . . . . ?
C48 C51 O10 Tb5 168.5(4) . . . . ?
C49 C48 C51 N11 5.5(9) . . . . ?
C49 C48 C51 O10 174.0(5) . . . . ?
C49 C50 N10 C46 8.5(8) . . . . ?
C51 C48 C49 C50 178.1(6) . . . . ?
C51 N11 N12 C52 -176.9(4) . . . . ?
C51 N11 N12 Tb5 9.8(5) . . . . ?
C52 C53 C54 C55 176.7(5) . . . . ?
C52 C53 C58 C57 -170.0(5) . . . . ?
C52 C53 C58 O11 9.6(8) . . . . ?
C53 C52 N12 N11 172.1(4) . . . . ?
C53 C52 N12 Tb5 -15.8(7) . . . . ?
C53 C54 C55 C56 -1.6(8) . . . . ?
C53 C54 C55 C59 179.1(5) . . . . ?
C53 C58 O11 Tb3 -139.3(3) . . . . ?
C53 C58 O11 Tb5 30.6(6) . . . . ?
C54 C53 C58 C57 4.5(8) . . . . ?
C54 C53 C58 O11 -176.0(4) . . . . ?
C54 C55 C56 C57 -4.5(8) . . . . ?
C55 C56 C57 C58 10.1(7) . . . . ?
C55 C56 C57 C60 -176.0(5) . . . . ?
C56 C57 C58 C53 -9.9(7) . . . . ?
C56 C57 C58 O11 170.6(4) . . . . ?
C56 C57 C60 O12 125.2(4) . . . . ?
C57 C58 O11 Tb3 40.2(5) . . . . ?
C57 C58 O11 Tb5 -149.8(3) . . . . ?
C57 C60 O12 Tb1 -176.5(2) . . . . ?
C57 C60 O12 Tb2 -50.5(4) . . . . ?
C57 C60 O12 Tb3 76.0(3) . . . . ?
C58 C53 C54 C55 1.8(8) . . . . ?
C58 C57 C60 O12 -61.6(6) . . . . ?
C59 C55 C56 C57 174.8(5) . . . . ?
C60 C57 C58 C53 176.8(5) . . . . ?
C60 C57 C58 O11 -2.7(7) . . . . ?
C61 C62 C63 C64 6.4(14) . . . . ?
C61 C62 C63 C66 178.7(7) . . . . ?
C62 C61 N13 C65 0.4(10) . . . . ?
C62 C63 C64 C65 -5.8(15) . . . . ?
C62 C63 C66 N14 23.9(11) . . . . ?
C62 C63 C66 O13 -172.2(7) . . . . ?
C63 C64 C65 N13 2.3(15) . . . . ?
C63 C66 N14 N15 178.0(6) . . . . ?
C63 C66 O13 Tb5 -174.5(4) . . . . ?
C64 C63 C66 N14 -163.9(7) . . . . ?
C64 C63 C66 O13 0.0(11) . . . . ?
C64 C65 N13 C61 0.3(12) . . . . ?
C66 C63 C64 C65 -177.6(9) . . . . ?
C66 N14 N15 C67 156.5(5) . . . . ?
C66 N14 N15 Tb5 -13.8(4) . . . . ?
C67 C68 C69 C70 -178.8(7) . . . . ?
C67 C68 C73 C72 178.6(7) . . . . ?
C67 C68 C73 O14 -0.6(10) . . . . ?
C68 C67 N15 N14 179.4(5) . . . . ?
C68 C67 N15 Tb5 -12.2(8) . . . . ?
C68 C69 C70 C71 0.7(11) . . . . ?
C68 C69 C70 C74 179.9(7) . . . . ?
C68 C73 O14 Tb4 -124.4(4) . . . . ?
C68 C73 O14 Tb5 45.3(7) . . . . ?
C69 C68 C73 C72 2.0(9) . . . . ?
C69 C68 C73 O14 -177.1(5) . . . . ?
C69 C70 C71 C72 -0.2(9) . . . . ?
C70 C71 C72 C73 0.7(9) . . . . ?
C70 C71 C72 C75 177.4(6) . . . . ?
C71 C72 C73 C68 -1.7(9) . . . . ?
C71 C72 C73 O14 177.3(5) . . . . ?
C71 C72 C75 O15 116.9(5) . . . . ?
C72 C73 O14 Tb4 56.5(6) . . . . ?
C72 C73 O14 Tb5 -133.8(4) . . . . ?
C72 C75 O15 Tb4 73.6(5) . . . . ?
C73 C68 C69 C70 -1.6(11) . . . . ?
C73 C72 C75 O15 -66.3(6) . . . . ?
C74 C70 C71 C72 -179.5(6) . . . . ?
C75 C72 C73 C68 -178.5(6) . . . . ?
C75 C72 C73 O14 0.5(8) . . . . ?
C76 C77 C78 C79 -2.0(9) . . . . ?
C76 C77 C78 C81 179.7(6) . . . . ?
C77 C76 N16 C80 0.6(8) . . . . ?
C77 C78 C79 C80 4.6(10) . . . . ?
C77 C78 C81 N17 179.2(5) . . . . ?
C77 C78 C81 O16 -5.1(9) . . . . ?
C78 C79 C80 N16 -4.6(11) . . . . ?
C78 C81 N17 N18 176.2(4) . . . . ?
C78 C81 O16 Tb4 166.1(4) . . . . ?
C79 C78 C81 N17 1.1(9) . . . . ?
C79 C78 C81 O16 176.9(6) . . . . ?
C79 C80 N16 C76 1.6(8) . . . . ?
C81 C78 C79 C80 -177.3(6) . . . . ?
C81 N17 N18 C82 178.8(4) . . . . ?
C81 N17 N18 Tb4 15.3(5) . . . . ?
C82 C83 C84 C85 -171.1(4) . . . . ?
C82 C83 C84 O17 7.1(7) . . . . ?
C82 C83 C88 C87 173.0(5) . . . . ?
C83 C82 N18 N17 -173.4(5) . . . . ?
C83 C82 N18 Tb4 -11.2(7) . . . . ?
C83 C84 C85 C86 -1.1(7) . . . . ?
C83 C84 C85 C90 177.6(4) . . . . ?
C83 C84 O17 Tb3 -133.2(4) . . . . ?
C83 C84 O17 Tb4 27.3(6) . . . . ?
C84 C83 C88 C87 3.1(8) . . . . ?
C84 C85 C86 C87 1.6(7) . . . . ?
C84 C85 C90 O18 -64.0(5) . . . . ?
C85 C84 O17 Tb3 45.0(5) . . . . ?
C85 C84 O17 Tb4 -154.5(3) . . . . ?
C85 C86 C87 C88 0.2(8) . . . . ?
C85 C86 C87 C89 178.8(5) . . . . ?
C85 C90 O18 Tb1 -48.3(3) . . . . ?
C85 C90 O18 Tb2 -170.0(2) . . . . ?
C85 C90 O18 Tb3 78.1(3) . . . . ?
C86 C85 C90 O18 114.7(4) . . . . ?
C86 C87 C88 C83 -2.5(8) . . . . ?
C88 C83 C84 C85 -1.3(8) . . . . ?
C88 C83 C84 O17 176.9(5) . . . . ?
C89 C87 C88 C83 178.9(5) . . . . ?
C90 C85 C86 C87 -177.1(4) . . . . ?
N1 C1 C2 C3 -5.6(9) . . . . ?
N2 C6 O1 Tb1 -16.1(5) . . . . ?
N3 C7 C8 C9 169.9(5) . . . . ?
N3 C7 C8 C13 -14.8(9) . . . . ?
N4 C16 C17 C18 -0.5(8) . . . . ?
N5 C21 O4 Tb1 2.0(5) . . . . ?
N6 C22 C23 C24 170.6(5) . . . . ?
N6 C22 C23 C28 -9.9(9) . . . . ?
N7 C31 C32 C33 0.5(8) . . . . ?
N8 C36 O7 Tb2 -7.0(5) . . . . ?
N9 C37 C38 C39 172.1(5) . . . . ?
N9 C37 C38 C43 -12.2(9) . . . . ?
N10 C46 C47 C48 7.7(9) . . . . ?
N11 C51 O10 Tb5 -23.3(5) . . . . ?
N12 C52 C53 C54 170.4(5) . . . . ?
N12 C52 C53 C58 -15.0(9) . . . . ?
N13 C61 C62 C63 -3.7(12) . . . . ?
N14 C66 O13 Tb5 -9.7(7) . . . . ?
N15 C67 C68 C69 167.1(6) . . . . ?
N15 C67 C68 C73 -9.5(12) . . . . ?
N16 C76 C77 C78 -0.4(10) . . . . ?
N17 C81 O16 Tb4 -18.2(6) . . . . ?
N18 C82 C83 C84 -13.5(9) . . . . ?
N18 C82 C83 C88 176.4(5) . . . . ?
O1 C6 N2 N3 2.4(5) . . . . ?
O4 C21 N5 N6 -6.4(5) . . . . ?
O7 C36 N8 N9 -10.6(5) . . . . ?
O10 C51 N11 N12 8.4(5) . . . . ?
O13 C66 N14 N15 15.7(6) . . . . ?
O16 C81 N17 N18 0.2(6) . . . . ?
O17 C84 C85 C86 -179.4(4) . . . . ?
O17 C84 C85 C90 -0.7(6) . . . . ?
O19 N19 O20 Tb4 4.4(5) . . . . ?
O20 N19 O19 Tb4 -4.4(5) . . . . ?
O21 N19 O19 Tb4 -178.8(4) . . . . ?
O21 N19 O20 Tb4 178.2(5) . . . . ?
C93 C94 N20 C96 -89.8(12) . . . . ?
C93 C94 N20 C98 36.7(16) . . . . ?
C95 C96 N20 C94 41.8(12) . . . . ?
C95 C96 N20 C98 -93.8(11) . . . . ?
C97 C98 N20 C94 -55.1(16) . . . . ?
C97 C98 N20 C96 67.4(12) . . . . ?
C99 C100 N21 C102 -178.5(10) . . . . ?
C99 C100 N21 C104 67.9(11) . . . . ?
C101 C102 N21 C100 8.5(14) . . . . ?
C101 C102 N21 C104 118.7(10) . . . . ?
C103 C104 N21 C100 120.4(10) . . . . ?
C103 C104 N21 C102 3.5(13) . . . . ?
C105 C106 N22 C108 -21.1(15) . . . . ?
C105 C106 N22 C110 -145.2(11) . . . . ?
C107 C108 N22 C106 -20.0(15) . . . . ?
C107 C108 N22 C110 107.6(12) . . . . ?
C109 C110 N22 C106 -30.0(14) . . . . ?
C109 C110 N22 C108 -162.2(11) . . . . ?
C111 C112 N23 C114 8.8(15) . . . . ?
C111 C112 N23 C116 109.1(12) . . . . ?
C113 C114 N23 C112 118.7(12) . . . . ?
C113 C114 N23 C116 15.1(14) . . . . ?
C115 C116 N23 C112 123.2(10) . . . . ?
C115 C116 N23 C114 -122.9(10) . . . . ?
C117 C118 N24 C120 59.2(12) . . . . ?
C117 C118 N24 C122 -164.7(9) . . . . ?
C119 C120 N24 C118 166.7(9) . . . . ?
C119 C120 N24 C122 45.4(14) . . . . ?
C121 C122 N24 C118 -15.5(12) . . . . ?
C121 C122 N24 C120 110.0(12) . . . . ?
N7A C31 C32 C33 0.5(8) . . . . ?
N4A C16 C17 C18 -0.5(8) . . . . ?
N1A C1 C2 C3 -5.6(9) . . . . ?
