#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:27:34 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/86/7058611.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_7058611
loop_
_publ_author_name
'Wang, Wen-Min'
'Zhang, Li'
'Li, Xian-Zhen'
'He, Li-Yuan'
'Wang, Xin-Xin'
'Shi, Ying'
'Wang, Jie'
'Dong, Jie'
'Wu, Zhi-Lei'
_publ_section_title
;
 Structures, fluorescence properties and magnetic properties of a series
 of rhombus-shaped LnIII4 clusters: magnetocaloric effect and
 single-molecule-magnet behavior
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12941
_journal_paper_doi               10.1039/C9NJ02872B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C128 H120 N12 O16 Tb4, 2(C2 H3 N)'
_chemical_formula_sum            'C132 H126 N14 O16 Tb4'
_chemical_formula_weight         2800.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-01 deposited with the CCDC.    2019-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                98.990(4)
_cell_angle_beta                 93.234(2)
_cell_angle_gamma                111.165(4)
_cell_formula_units_Z            1
_cell_length_a                   12.898(3)
_cell_length_b                   15.369(3)
_cell_length_c                   16.696(4)
_cell_measurement_reflns_used    5078
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3025.5(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38975
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         3.004
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         13642
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0128P)²+7.1360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10691
_reflns_number_total             13642
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj02872b2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7058609--7058615.cif.'
_cod_original_cell_volume        3025.4(11)
_cod_database_code               7058611
_shelx_shelxl_version_number     2016/6
_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   0.732
_shelx_estimated_absorpt_t_min   0.648
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 O8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C35(H35A,H35B), C53(H53A,H53B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8A), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C33(H33), C34(H34), C39(H39), C40(H40), C43(H43),
 C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51), C52(H52), C57(H57),
  C62(H62)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C36(H36A,H36B,H36C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Tb1 Tb 0.46726(2) 0.58008(2) 0.43351(2) 0.02072(6) Uani 1 1 d . .
Tb2 Tb 0.28222(2) 0.33562(2) 0.39705(2) 0.02276(6) Uani 1 1 d . .
O1 O 0.5773(2) 0.70953(18) 0.53892(17) 0.0247(6) Uani 1 1 d . .
O2 O 0.2752(2) 0.4837(2) 0.37510(17) 0.0300(7) Uani 1 1 d . .
O3 O 0.4476(2) 0.43145(19) 0.34886(17) 0.0266(6) Uani 1 1 d . .
O4 O 0.4375(3) 0.6967(2) 0.37591(18) 0.0316(7) Uani 1 1 d . .
O5 O 0.6184(2) 0.6432(2) 0.36105(17) 0.0299(7) Uani 1 1 d . .
O6 O 0.1560(3) 0.3435(2) 0.48979(18) 0.0319(7) Uani 1 1 d . .
O7 O 0.1635(2) 0.1804(2) 0.39321(18) 0.0312(7) Uani 1 1 d . .
O8 O 0.3877(2) 0.45479(18) 0.50604(16) 0.0221(6) Uani 1 1 d . .
H8 H 0.340078 0.470270 0.546862 0.027 Uiso 1 1 calc R .
N1 N 0.3518(3) 0.6386(2) 0.5321(2) 0.0233(7) Uani 1 1 d . .
N2 N 0.3628(3) 0.9233(2) 0.7126(2) 0.0316(9) Uani 1 1 d . .
N3 N 0.1138(3) 0.3198(3) 0.2981(2) 0.0344(9) Uani 1 1 d . .
N4 N -0.0736(3) 0.5006(3) 0.1724(2) 0.0404(10) Uani 1 1 d . .
N5 N 0.3273(3) 0.2524(2) 0.2695(2) 0.0274(8) Uani 1 1 d . .
N6 N 0.6401(4) 0.2466(3) 0.1224(2) 0.0424(10) Uani 1 1 d . .
C1 C 0.4098(4) 0.7278(3) 0.5765(2) 0.0229(9) Uani 1 1 d . .
C2 C 0.5290(4) 0.7664(3) 0.5759(2) 0.0231(9) Uani 1 1 d . .
C3 C 0.5872(4) 0.8589(3) 0.6146(3) 0.0268(9) Uani 1 1 d . .
H3 H 0.665055 0.887475 0.610986 0.032 Uiso 1 1 calc R .
C4 C 0.5337(4) 0.9121(3) 0.6595(3) 0.0304(10) Uani 1 1 d . .
H4 H 0.576303 0.976036 0.685132 0.036 Uiso 1 1 calc R .
C5 C 0.4219(4) 0.8743(3) 0.6672(3) 0.0288(10) Uani 1 1 d . .
C6 C 0.3559(4) 0.7807(3) 0.6226(3) 0.0278(10) Uani 1 1 d . .
C7 C 0.2404(4) 0.7364(3) 0.6250(3) 0.0336(11) Uani 1 1 d . .
H7 H 0.201532 0.769318 0.655797 0.040 Uiso 1 1 calc R .
C8 C 0.1838(4) 0.6457(3) 0.5830(3) 0.0354(11) Uani 1 1 d . .
H8A H 0.105915 0.614503 0.585309 0.042 Uiso 1 1 calc R .
C9 C 0.2432(4) 0.5992(3) 0.5360(3) 0.0306(10) Uani 1 1 d . .
H9 H 0.203008 0.536856 0.505769 0.037 Uiso 1 1 calc R .
C10 C 0.4120(4) 0.9798(3) 0.7791(3) 0.0328(10) Uani 1 1 d . .
H10 H 0.486180 0.986740 0.797347 0.039 Uiso 1 1 calc R .
C11 C 0.3580(4) 1.0346(3) 0.8285(3) 0.0330(11) Uani 1 1 d . .
C12 C 0.4191(5) 1.1007(4) 0.8980(3) 0.0472(13) Uani 1 1 d . .
H12 H 0.494704 1.109350 0.913307 0.057 Uiso 1 1 calc R .
C13 C 0.3690(6) 1.1541(4) 0.9449(3) 0.0544(15) Uani 1 1 d . .
H13 H 0.412035 1.200464 0.990972 0.065 Uiso 1 1 calc R .
C14 C 0.2595(6) 1.1411(4) 0.9261(3) 0.0531(15) Uani 1 1 d . .
C15 C 0.1977(5) 1.0747(4) 0.8559(4) 0.0513(14) Uani 1 1 d . .
H15 H 0.121566 1.065392 0.841695 0.062 Uiso 1 1 calc R .
C16 C 0.2473(5) 1.0229(3) 0.8074(3) 0.0413(12) Uani 1 1 d . .
H16 H 0.205431 0.979236 0.759553 0.050 Uiso 1 1 calc R .
C17 C 0.2041(6) 1.1978(5) 0.9789(4) 0.077(2) Uani 1 1 d . .
H17A H 0.260170 1.241711 1.024354 0.093 Uiso 1 1 calc R .
H17B H 0.180735 1.236979 0.945483 0.093 Uiso 1 1 calc R .
C18 C 0.1036(6) 1.1379(5) 1.0141(4) 0.078(2) Uani 1 1 d . .
H18A H 0.047469 1.094075 0.969668 0.116 Uiso 1 1 calc GR .
H18B H 0.071539 1.179164 1.045687 0.116 Uiso 1 1 calc GR .
H18C H 0.126537 1.101588 1.049921 0.116 Uiso 1 1 calc GR .
C19 C 0.1037(4) 0.4055(3) 0.2883(3) 0.0304(10) Uani 1 1 d . .
C20 C 0.1923(3) 0.4908(3) 0.3303(2) 0.0241(9) Uani 1 1 d . .
C21 C 0.1854(4) 0.5773(3) 0.3221(3) 0.0304(10) Uani 1 1 d . .
H21 H 0.239838 0.634990 0.352179 0.037 Uiso 1 1 calc R .
C22 C 0.0987(4) 0.5796(3) 0.2696(3) 0.0382(11) Uani 1 1 d . .
H22 H 0.097611 0.639589 0.263136 0.046 Uiso 1 1 calc R .
C23 C 0.0148(4) 0.4988(3) 0.2270(3) 0.0350(11) Uani 1 1 d . .
C24 C 0.0158(4) 0.4089(3) 0.2383(3) 0.0332(10) Uani 1 1 d . .
C25 C -0.0679(4) 0.3210(4) 0.1991(3) 0.0432(12) Uani 1 1 d . .
H25 H -0.130449 0.319896 0.165454 0.052 Uiso 1 1 calc R .
C26 C -0.0585(4) 0.2392(4) 0.2099(3) 0.0422(12) Uani 1 1 d . .
H26 H -0.113878 0.179989 0.183577 0.051 Uiso 1 1 calc R .
C27 C 0.0342(4) 0.2421(4) 0.2604(3) 0.0452(13) Uani 1 1 d . .
H27 H 0.038750 0.183384 0.267380 0.054 Uiso 1 1 calc R .
C28 C -0.0475(4) 0.5521(3) 0.1201(3) 0.0403(12) Uani 1 1 d . .
H28 H 0.029739 0.587519 0.118834 0.048 Uiso 1 1 calc R .
C29 C -0.1288(4) 0.5608(3) 0.0607(3) 0.0411(12) Uani 1 1 d . .
C30 C -0.0965(5) 0.5880(4) -0.0118(3) 0.0465(13) Uani 1 1 d . .
H30 H -0.019849 0.607789 -0.020417 0.056 Uiso 1 1 calc R .
C31 C -0.1770(5) 0.5863(4) -0.0728(3) 0.0532(15) Uani 1 1 d . .
H31 H -0.153937 0.602988 -0.123190 0.064 Uiso 1 1 calc R .
C32 C -0.2885(5) 0.5612(4) -0.0621(3) 0.0450(13) Uani 1 1 d . .
C33 C -0.3191(5) 0.5388(4) 0.0130(4) 0.0551(15) Uani 1 1 d . .
H33 H -0.394915 0.523053 0.023007 0.066 Uiso 1 1 calc R .
C34 C -0.2395(5) 0.5392(4) 0.0739(3) 0.0529(15) Uani 1 1 d . .
H34 H -0.261941 0.524501 0.124955 0.063 Uiso 1 1 calc R .
C35 C -0.3730(5) 0.5563(4) -0.1296(3) 0.0588(16) Uani 1 1 d . .
H35A H -0.334834 0.596897 -0.167925 0.071 Uiso 1 1 calc R .
H35B H -0.428156 0.581062 -0.106466 0.071 Uiso 1 1 calc R .
C36 C -0.4329(6) 0.4559(5) -0.1750(4) 0.075(2) Uani 1 1 d . .
H36A H -0.379709 0.433949 -0.203188 0.112 Uiso 1 1 calc GR .
H36B H -0.492669 0.453722 -0.215224 0.112 Uiso 1 1 calc GR .
H36C H -0.465466 0.414742 -0.136378 0.112 Uiso 1 1 calc GR .
C37 C 0.4350(4) 0.2949(3) 0.2532(2) 0.0279(10) Uani 1 1 d . .
C38 C 0.4990(4) 0.3905(3) 0.2971(2) 0.0258(9) Uani 1 1 d . .
C39 C 0.6081(4) 0.4333(3) 0.2823(3) 0.0301(10) Uani 1 1 d . .
H39 H 0.652150 0.495386 0.311502 0.036 Uiso 1 1 calc R .
C40 C 0.6552(4) 0.3868(3) 0.2248(3) 0.0339(11) Uani 1 1 d . .
H40 H 0.730540 0.418298 0.215703 0.041 Uiso 1 1 calc R .
C41 C 0.5953(4) 0.2971(3) 0.1814(3) 0.0349(11) Uani 1 1 d . .
C42 C 0.4846(4) 0.2490(3) 0.1965(3) 0.0316(10) Uani 1 1 d . .
C43 C 0.4165(5) 0.1556(3) 0.1554(3) 0.0391(12) Uani 1 1 d . .
H43 H 0.446015 0.121614 0.116607 0.047 Uiso 1 1 calc R .
C44 C 0.3110(5) 0.1154(4) 0.1711(3) 0.0441(13) Uani 1 1 d . .
H44 H 0.265127 0.053300 0.143002 0.053 Uiso 1 1 calc R .
C45 C 0.2681(5) 0.1653(3) 0.2295(3) 0.0428(12) Uani 1 1 d . .
H45 H 0.193346 0.135173 0.240585 0.051 Uiso 1 1 calc R .
C46 C 0.6753(4) 0.2838(4) 0.0628(3) 0.0440(13) Uani 1 1 d . .
H46 H 0.668450 0.342190 0.057401 0.053 Uiso 1 1 calc R .
C47 C 0.7274(4) 0.2390(4) -0.0001(3) 0.0475(13) Uani 1 1 d . .
C48 C 0.7456(6) 0.2725(5) -0.0721(4) 0.0714(19) Uani 1 1 d . .
H48 H 0.727527 0.325104 -0.081331 0.086 Uiso 1 1 calc R .
C49 C 0.7926(6) 0.2256(5) -0.1326(4) 0.073(2) Uani 1 1 d . .
H49 H 0.800440 0.244649 -0.184151 0.088 Uiso 1 1 calc R .
C50 C 0.8262(6) 0.1548(5) -0.1179(4) 0.0651(18) Uani 1 1 d . .
C51 C 0.8092(5) 0.1246(4) -0.0460(4) 0.0627(17) Uani 1 1 d . .
H51 H 0.832986 0.075404 -0.035094 0.075 Uiso 1 1 calc R .
C52 C 0.7578(5) 0.1640(4) 0.0120(4) 0.0552(15) Uani 1 1 d . .
H52 H 0.743189 0.139094 0.060624 0.066 Uiso 1 1 calc R .
C53 C 0.8820(6) 0.1122(5) -0.1847(5) 0.090(2) Uani 1 1 d . .
H53A H 0.908496 0.066396 -0.163267 0.108 Uiso 1 1 calc R .
H53B H 0.824858 0.076615 -0.232264 0.108 Uiso 1 1 calc R .
C54 C 0.9760(6) 0.1825(5) -0.2122(5) 0.088(2) Uani 1 1 d . .
H54A H 0.948518 0.221586 -0.242041 0.132 Uiso 1 1 calc GR .
H54B H 1.013636 0.150162 -0.248277 0.132 Uiso 1 1 calc GR .
H54C H 1.029008 0.223217 -0.164810 0.132 Uiso 1 1 calc GR .
C55 C 0.4309(6) 0.8221(5) 0.3141(6) 0.108(3) Uani 1 1 d . U
H55A H 0.365750 0.784996 0.273429 0.163 Uiso 1 1 calc GR .
H55B H 0.482716 0.873729 0.291332 0.163 Uiso 1 1 calc GR .
H55C H 0.406134 0.848935 0.363102 0.163 Uiso 1 1 calc GR .
C56 C 0.4898(5) 0.7581(4) 0.3364(4) 0.0552(16) Uani 1 1 d . .
C57 C 0.5945(5) 0.7699(5) 0.3121(4) 0.074(2) Uani 1 1 d . .
H57 H 0.628423 0.820999 0.284812 0.089 Uiso 1 1 calc R .
C58 C 0.6532(4) 0.7121(4) 0.3250(3) 0.0455(13) Uani 1 1 d . .
C59 C 0.7657(5) 0.7312(5) 0.2938(4) 0.075(2) Uani 1 1 d . .
H59A H 0.825544 0.763721 0.339362 0.112 Uiso 1 1 calc GR .
H59B H 0.773591 0.771467 0.252651 0.112 Uiso 1 1 calc GR .
H59C H 0.770747 0.670906 0.269260 0.112 Uiso 1 1 calc GR .
C60 C 0.0130(5) 0.3242(4) 0.5750(3) 0.0513(14) Uani 1 1 d . .
H60A H 0.066809 0.359329 0.623574 0.077 Uiso 1 1 calc GR .
H60B H -0.048648 0.272042 0.589834 0.077 Uiso 1 1 calc GR .
H60C H -0.016768 0.367163 0.552960 0.077 Uiso 1 1 calc GR .
C61 C 0.0706(4) 0.2845(4) 0.5113(3) 0.0384(11) Uani 1 1 d . .
C62 C 0.0273(4) 0.1860(4) 0.4802(3) 0.0462(13) Uani 1 1 d . .
H62 H -0.039122 0.148242 0.499385 0.055 Uiso 1 1 calc R .
C63 C 0.0741(4) 0.1400(3) 0.4239(3) 0.0370(11) Uani 1 1 d . .
C64 C 0.0167(5) 0.0342(3) 0.3931(4) 0.0538(15) Uani 1 1 d . .
H64A H -0.008265 0.021917 0.334505 0.081 Uiso 1 1 calc GR .
H64B H -0.048174 0.008914 0.422402 0.081 Uiso 1 1 calc GR .
H64C H 0.069338 0.003044 0.402555 0.081 Uiso 1 1 calc GR .
N7 N 0.7800(7) 0.1043(6) 0.6029(7) 0.121(3) Uani 1 1 d . U
C65 C 0.7356(8) 0.0608(8) 0.5416(7) 0.095(3) Uani 1 1 d . U
C66 C 0.6805(9) -0.0016(10) 0.4659(7) 0.164(5) Uani 1 1 d . U
H66A H 0.697847 -0.059124 0.461040 0.247 Uiso 1 1 calc GR .
H66B H 0.706693 0.030565 0.420397 0.247 Uiso 1 1 calc GR .
H66C H 0.599382 -0.018933 0.464334 0.247 Uiso 1 1 calc GR .
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
Tb1 Tb1 Tb2 55.464(11) 2_666 2_666
Tb2 Tb1 Tb1 62.680(15) . 2_666
Tb2 Tb1 Tb2 118.144(9) . 2_666
O1 Tb1 Tb1 86.30(6) . 2_666
O1 Tb1 Tb2 36.61(6) . 2_666
O1 Tb1 Tb2 142.82(7) . .
O1 Tb1 O2 142.83(9) . .
O1 Tb1 O3 147.47(9) . .
O1 Tb1 O8 103.01(9) . .
O1 Tb1 N1 66.31(10) . .
O2 Tb1 Tb1 101.54(7) . 2_666
O2 Tb1 Tb2 41.64(6) . .
O2 Tb1 Tb2 153.05(7) . 2_666
O2 Tb1 N1 76.72(10) . .
O3 Tb1 Tb1 70.47(7) . 2_666
O3 Tb1 Tb2 41.28(7) . .
O3 Tb1 Tb2 111.40(7) . 2_666
O3 Tb1 O2 66.63(10) . .
O3 Tb1 N1 136.42(10) . .
O4 Tb1 Tb1 169.35(8) . 2_666
O4 Tb1 Tb2 125.22(8) . .
O4 Tb1 Tb2 116.14(8) . 2_666
O4 Tb1 O1 83.62(10) . .
O4 Tb1 O2 84.61(10) . .
O4 Tb1 O3 120.15(10) . .
O4 Tb1 O5 72.76(10) . .
O4 Tb1 O8 145.03(10) . .
O4 Tb1 O8 140.86(10) . 2_666
O4 Tb1 N1 77.03(10) . .
O5 Tb1 Tb1 109.41(7) . 2_666
O5 Tb1 Tb2 78.41(7) . 2_666
O5 Tb1 Tb2 124.92(7) . .
O5 Tb1 O1 82.95(10) . .
O5 Tb1 O2 126.35(10) . .
O5 Tb1 O3 83.73(10) . .
O5 Tb1 O8 141.69(9) . .
O5 Tb1 O8 75.30(10) . 2_666
O5 Tb1 N1 138.83(10) . .
O8 Tb1 Tb1 35.40(6) . 2_666
O8 Tb1 Tb1 36.08(7) 2_666 2_666
O8 Tb1 Tb2 91.70(7) 2_666 .
O8 Tb1 Tb2 84.45(7) . 2_666
O8 Tb1 Tb2 39.81(6) . .
O8 Tb1 Tb2 33.94(6) 2_666 2_666
O8 Tb1 O1 70.46(9) 2_666 .
O8 Tb1 O2 69.33(9) . .
O8 Tb1 O2 133.34(9) 2_666 .
O8 Tb1 O3 71.02(9) . .
O8 Tb1 O3 77.49(9) 2_666 .
O8 Tb1 O8 71.48(11) 2_666 .
O8 Tb1 N1 74.63(10) . .
O8 Tb1 N1 115.72(10) 2_666 .
N1 Tb1 Tb1 95.77(7) . 2_666
N1 Tb1 Tb2 95.33(8) . .
N1 Tb1 Tb2 90.79(8) . 2_666
Tb1 Tb2 Tb1 61.857(8) . 2_666
O1 Tb2 Tb1 91.72(7) 2_666 .
O1 Tb2 Tb1 35.97(6) 2_666 2_666
O1 Tb2 N3 158.20(11) 2_666 .
O1 Tb2 N5 82.32(10) 2_666 .
O2 Tb2 Tb1 101.51(7) . 2_666
O2 Tb2 Tb1 42.47(7) . .
O2 Tb2 O1 134.14(10) . 2_666
O2 Tb2 N3 65.54(11) . .
O2 Tb2 N5 109.57(10) . .
O3 Tb2 Tb1 70.11(7) . 2_666
O3 Tb2 Tb1 41.95(6) . .
O3 Tb2 O1 78.20(9) . 2_666
O3 Tb2 O2 67.73(10) . .
O3 Tb2 N3 107.83(11) . .
O3 Tb2 N5 66.81(11) . .
O6 Tb2 Tb1 100.06(7) . .
O6 Tb2 Tb1 93.13(8) . 2_666
O6 Tb2 O1 108.42(10) . 2_666
O6 Tb2 O2 83.54(10) . .
O6 Tb2 O3 142.00(10) . .
O6 Tb2 N3 80.11(11) . .
O6 Tb2 N5 149.87(11) . .
O7 Tb2 Tb1 171.96(7) . .
O7 Tb2 Tb1 112.35(8) . 2_666
O7 Tb2 O1 85.06(10) . 2_666
O7 Tb2 O2 139.92(10) . .
O7 Tb2 O3 143.53(10) . .
O7 Tb2 O6 74.11(10) . .
O7 Tb2 O8 131.04(10) . .
O7 Tb2 N3 77.96(11) . .
O7 Tb2 N5 79.07(11) . .
O8 Tb2 Tb1 41.02(6) . .
O8 Tb2 Tb1 34.26(6) . 2_666
O8 Tb2 O1 70.14(9) . 2_666
O8 Tb2 O2 70.95(9) . .
O8 Tb2 O3 72.58(9) . .
O8 Tb2 O6 74.87(10) . .
O8 Tb2 N3 131.59(11) . .
O8 Tb2 N5 134.61(11) . .
N3 Tb2 Tb1 165.83(9) . 2_666
N3 Tb2 Tb1 106.81(9) . .
N5 Tb2 Tb1 109.78(8) . 2_666
N5 Tb2 Tb1 107.84(8) . .
N5 Tb2 N3 81.12(12) . .
Tb1 O1 Tb2 107.42(10) . 2_666
C2 O1 Tb1 118.5(2) . .
C2 O1 Tb2 126.1(2) . 2_666
Tb2 O2 Tb1 95.89(10) . .
C20 O2 Tb1 139.1(3) . .
C20 O2 Tb2 123.7(3) . .
Tb2 O3 Tb1 96.77(10) . .
C38 O3 Tb1 143.2(3) . .
C38 O3 Tb2 119.6(2) . .
C56 O4 Tb1 137.3(3) . .
C58 O5 Tb1 136.2(3) . .
C61 O6 Tb2 135.5(3) . .
C63 O7 Tb2 135.4(3) . .
Tb1 O8 Tb1 108.52(11) 2_666 .
Tb1 O8 H8 112.2 . .
Tb1 O8 H8 112.2 2_666 .
Tb2 O8 Tb1 111.80(10) . 2_666
Tb2 O8 Tb1 99.16(10) . .
Tb2 O8 H8 112.2 . .
C1 N1 Tb1 113.1(3) . .
C9 N1 Tb1 127.7(3) . .
C9 N1 C1 118.4(3) . .
C10 N2 C5 118.6(4) . .
C19 N3 Tb2 115.5(3) . .
C27 N3 Tb2 127.5(3) . .
C27 N3 C19 116.8(4) . .
C28 N4 C23 117.8(4) . .
C37 N5 Tb2 113.9(3) . .
C45 N5 Tb2 126.3(3) . .
C45 N5 C37 118.0(4) . .
C46 N6 C41 117.6(4) . .
N1 C1 C2 117.4(3) . .
N1 C1 C6 122.0(4) . .
C6 C1 C2 120.6(4) . .
O1 C2 C1 118.1(4) . .
O1 C2 C3 123.9(4) . .
C3 C2 C1 118.0(4) . .
C2 C3 H3 119.3 . .
C2 C3 C4 121.4(4) . .
C4 C3 H3 119.3 . .
C3 C4 H4 119.1 . .
C5 C4 C3 121.8(4) . .
C5 C4 H4 119.1 . .
N2 C5 C6 116.2(4) . .
C4 C5 N2 124.8(4) . .
C4 C5 C6 118.9(4) . .
C1 C6 C5 119.0(4) . .
C7 C6 C1 117.7(4) . .
C7 C6 C5 123.2(4) . .
C6 C7 H7 120.1 . .
C8 C7 C6 119.9(4) . .
C8 C7 H7 120.1 . .
C7 C8 H8A 120.6 . .
C7 C8 C9 118.8(4) . .
C9 C8 H8A 120.6 . .
N1 C9 C8 123.0(4) . .
N1 C9 H9 118.5 . .
C8 C9 H9 118.5 . .
N2 C10 H10 119.0 . .
N2 C10 C11 122.0(4) . .
C11 C10 H10 119.0 . .
C12 C11 C10 119.4(5) . .
C16 C11 C10 121.5(4) . .
C16 C11 C12 119.1(4) . .
C11 C12 H12 120.0 . .
C13 C12 C11 119.9(5) . .
C13 C12 H12 120.0 . .
C12 C13 H13 119.3 . .
C14 C13 C12 121.4(5) . .
C14 C13 H13 119.3 . .
C13 C14 C15 118.8(5) . .
C13 C14 C17 121.3(6) . .
C15 C14 C17 119.9(6) . .
C14 C15 H15 119.8 . .
C16 C15 C14 120.4(5) . .
C16 C15 H15 119.8 . .
C11 C16 H16 119.8 . .
C15 C16 C11 120.3(5) . .
C15 C16 H16 119.8 . .
C14 C17 H17A 108.7 . .
C14 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
C18 C17 C14 114.4(5) . .
C18 C17 H17A 108.7 . .
C18 C17 H17B 108.7 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N3 C19 C20 116.2(4) . .
C24 C19 N3 122.6(4) . .
C24 C19 C20 121.2(4) . .
O2 C20 C19 118.8(4) . .
O2 C20 C21 123.3(4) . .
C21 C20 C19 117.9(4) . .
C20 C21 H21 119.9 . .
C20 C21 C22 120.1(4) . .
C22 C21 H21 119.9 . .
C21 C22 H22 118.6 . .
C23 C22 C21 122.8(4) . .
C23 C22 H22 118.6 . .
C22 C23 N4 123.1(4) . .
C22 C23 C24 118.2(4) . .
C24 C23 N4 118.6(4) . .
C19 C24 C23 119.6(4) . .
C19 C24 C25 117.2(4) . .
C25 C24 C23 123.2(4) . .
C24 C25 H25 120.2 . .
C26 C25 C24 119.7(5) . .
C26 C25 H25 120.2 . .
C25 C26 H26 120.3 . .
C25 C26 C27 119.4(5) . .
C27 C26 H26 120.3 . .
N3 C27 C26 124.2(5) . .
N3 C27 H27 117.9 . .
C26 C27 H27 117.9 . .
N4 C28 H28 118.2 . .
N4 C28 C29 123.6(5) . .
C29 C28 H28 118.2 . .
C30 C29 C28 119.7(5) . .
C30 C29 C34 118.6(5) . .
C34 C29 C28 121.6(5) . .
C29 C30 H30 120.1 . .
C29 C30 C31 119.9(5) . .
C31 C30 H30 120.1 . .
C30 C31 H31 118.9 . .
C32 C31 C30 122.2(5) . .
C32 C31 H31 118.9 . .
C31 C32 C33 117.4(5) . .
C31 C32 C35 120.8(5) . .
C33 C32 C35 121.8(5) . .
C32 C33 H33 119.6 . .
C32 C33 C34 120.8(5) . .
C34 C33 H33 119.6 . .
C29 C34 C33 120.9(5) . .
C29 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C32 C35 H35A 109.4 . .
C32 C35 H35B 109.4 . .
C32 C35 C36 111.1(4) . .
H35A C35 H35B 108.0 . .
C36 C35 H35A 109.4 . .
C36 C35 H35B 109.4 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N5 C37 C38 117.6(4) . .
N5 C37 C42 122.6(4) . .
C42 C37 C38 119.9(4) . .
O3 C38 C37 117.6(4) . .
O3 C38 C39 124.3(4) . .
C39 C38 C37 118.1(4) . .
C38 C39 H39 119.5 . .
C38 C39 C40 121.0(4) . .
C40 C39 H39 119.5 . .
C39 C40 H40 119.1 . .
C41 C40 C39 121.7(4) . .
C41 C40 H40 119.1 . .
C40 C41 N6 123.7(4) . .
C40 C41 C42 119.3(4) . .
C42 C41 N6 117.0(4) . .
C37 C42 C43 116.7(4) . .
C41 C42 C37 119.9(4) . .
C41 C42 C43 123.5(4) . .
C42 C43 H43 119.9 . .
C44 C43 C42 120.2(4) . .
C44 C43 H43 119.9 . .
C43 C44 H44 120.1 . .
C43 C44 C45 119.8(5) . .
C45 C44 H44 120.1 . .
N5 C45 C44 122.8(5) . .
N5 C45 H45 118.6 . .
C44 C45 H45 118.6 . .
N6 C46 H46 119.1 . .
N6 C46 C47 121.8(5) . .
C47 C46 H46 119.1 . .
C48 C47 C46 119.5(6) . .
C48 C47 C52 119.1(5) . .
C52 C47 C46 121.4(5) . .
C47 C48 H48 120.9 . .
C47 C48 C49 118.1(6) . .
C49 C48 H48 120.9 . .
C48 C49 H49 119.3 . .
C50 C49 C48 121.5(6) . .
C50 C49 H49 119.3 . .
C49 C50 C53 118.0(7) . .
C51 C50 C49 118.9(6) . .
C51 C50 C53 123.2(7) . .
C50 C51 H51 119.3 . .
C50 C51 C52 121.3(6) . .
C52 C51 H51 119.3 . .
C47 C52 C51 120.8(6) . .
C47 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C50 C53 H53A 108.7 . .
C50 C53 H53B 108.7 . .
H53A C53 H53B 107.6 . .
C54 C53 C50 114.1(6) . .
C54 C53 H53A 108.7 . .
C54 C53 H53B 108.7 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C56 C55 H55A 109.5 . .
C56 C55 H55B 109.5 . .
C56 C55 H55C 109.5 . .
O4 C56 C55 115.7(5) . .
O4 C56 C57 124.6(5) . .
C57 C56 C55 119.7(5) . .
C56 C57 H57 117.7 . .
C56 C57 C58 124.6(5) . .
C58 C57 H57 117.7 . .
O5 C58 C57 124.0(5) . .
O5 C58 C59 116.6(4) . .
C57 C58 C59 119.4(5) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C61 C60 H60A 109.5 . .
C61 C60 H60B 109.5 . .
C61 C60 H60C 109.5 . .
O6 C61 C60 116.4(4) . .
O6 C61 C62 124.5(4) . .
C62 C61 C60 119.1(4) . .
C61 C62 H62 117.5 . .
C63 C62 C61 124.9(5) . .
C63 C62 H62 117.5 . .
O7 C63 C62 125.0(4) . .
O7 C63 C64 115.3(4) . .
C62 C63 C64 119.6(5) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N7 C65 C66 174.9(12) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 Tb1 3.8338(7) 2_666
Tb1 Tb2 3.5816(7) .
Tb1 Tb2 3.8629(7) 2_666
Tb1 O1 2.378(3) .
Tb1 O2 2.431(3) .
Tb1 O3 2.411(3) .
Tb1 O4 2.297(3) .
Tb1 O5 2.340(3) .
Tb1 O8 2.342(3) 2_666
Tb1 O8 2.381(3) .
Tb1 N1 2.552(3) .
Tb2 O1 2.415(3) 2_666
Tb2 O2 2.393(3) .
Tb2 O3 2.380(3) .
Tb2 O6 2.330(3) .
Tb2 O7 2.312(3) .
Tb2 O8 2.323(3) .
Tb2 N3 2.569(4) .
Tb2 N5 2.516(3) .
O1 C2 1.341(4) .
O2 C20 1.316(5) .
O3 C38 1.333(5) .
O4 C56 1.252(6) .
O5 C58 1.253(5) .
O6 C61 1.261(5) .
O7 C63 1.275(5) .
O8 H8 1.0000 .
N1 C1 1.367(5) .
N1 C9 1.321(5) .
N2 C5 1.423(5) .
N2 C10 1.268(6) .
N3 C19 1.402(6) .
N3 C27 1.296(6) .
N4 C23 1.430(6) .
N4 C28 1.249(6) .
N5 C37 1.369(6) .
N5 C45 1.322(6) .
N6 C41 1.433(6) .
N6 C46 1.251(6) .
C1 C2 1.436(6) .
C1 C6 1.417(5) .
C2 C3 1.375(6) .
C3 H3 0.9500 .
C3 C4 1.408(6) .
C4 H4 0.9500 .
C4 C5 1.368(6) .
C5 C6 1.435(6) .
C6 C7 1.403(6) .
C7 H7 0.9500 .
C7 C8 1.367(6) .
C8 H8A 0.9500 .
C8 C9 1.415(6) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C10 C11 1.466(6) .
C11 C12 1.397(7) .
C11 C16 1.390(7) .
C12 H12 0.9500 .
C12 C13 1.393(7) .
C13 H13 0.9500 .
C13 C14 1.363(8) .
C14 C15 1.409(8) .
C14 C17 1.526(7) .
C15 H15 0.9500 .
C15 C16 1.387(6) .
C16 H16 0.9500 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.505(9) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.435(6) .
C19 C24 1.391(6) .
C20 C21 1.392(6) .
C21 H21 0.9500 .
C21 C22 1.395(6) .
C22 H22 0.9500 .
C22 C23 1.373(6) .
C23 C24 1.428(6) .
C24 C25 1.418(7) .
C25 H25 0.9500 .
C25 C26 1.343(7) .
C26 H26 0.9500 .
C26 C27 1.406(7) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C28 C29 1.458(7) .
C29 C30 1.380(7) .
C29 C34 1.384(7) .
C30 H30 0.9500 .
C30 C31 1.404(7) .
C31 H31 0.9500 .
C31 C32 1.378(8) .
C32 C33 1.391(7) .
C32 C35 1.496(7) .
C33 H33 0.9500 .
C33 C34 1.402(7) .
C34 H34 0.9500 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.504(8) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.447(6) .
C37 C42 1.411(6) .
C38 C39 1.377(6) .
C39 H39 0.9500 .
C39 C40 1.402(6) .
C40 H40 0.9500 .
C40 C41 1.370(6) .
C41 C42 1.409(7) .
C42 C43 1.420(6) .
C43 H43 0.9500 .
C43 C44 1.337(7) .
C44 H44 0.9500 .
C44 C45 1.407(7) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C46 C47 1.489(7) .
C47 C48 1.380(8) .
C47 C52 1.383(8) .
C48 H48 0.9500 .
C48 C49 1.438(9) .
C49 H49 0.9500 .
C49 C50 1.359(9) .
C50 C51 1.354(9) .
C50 C53 1.547(8) .
C51 H51 0.9500 .
C51 C52 1.387(7) .
C52 H52 0.9500 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C53 C54 1.456(9) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C55 C56 1.518(7) .
C56 C57 1.389(8) .
C57 H57 0.9500 .
C57 C58 1.390(7) .
C58 C59 1.513(7) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C60 C61 1.507(7) .
C61 C62 1.409(7) .
C62 H62 0.9500 .
C62 C63 1.382(7) .
C63 C64 1.512(6) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
N7 C65 1.125(12) .
C65 C66 1.432(14) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Tb1 O1 C2 C1 25.5(4) .
Tb1 O1 C2 C3 -155.8(3) .
Tb1 O2 C20 C19 160.2(3) .
Tb1 O2 C20 C21 -20.4(6) .
Tb1 O3 C38 C37 -171.0(3) .
Tb1 O3 C38 C39 8.4(7) .
Tb1 O4 C56 C55 -178.2(5) .
Tb1 O4 C56 C57 2.4(10) .
Tb1 O5 C58 C57 -7.1(9) .
Tb1 O5 C58 C59 173.3(4) .
Tb1 N1 C1 C2 -13.4(4) .
Tb1 N1 C1 C6 167.5(3) .
Tb1 N1 C9 C8 -168.5(3) .
Tb2 O1 C2 C1 -119.3(3) 2_666
Tb2 O1 C2 C3 59.4(5) 2_666
Tb2 O2 C20 C19 -3.6(5) .
Tb2 O2 C20 C21 175.8(3) .
Tb2 O3 C38 C37 18.8(4) .
Tb2 O3 C38 C39 -161.9(3) .
Tb2 O6 C61 C60 -179.1(3) .
Tb2 O6 C61 C62 1.1(8) .
Tb2 O7 C63 C62 -7.3(8) .
Tb2 O7 C63 C64 171.4(3) .
Tb2 N3 C19 C20 4.0(5) .
Tb2 N3 C19 C24 -178.6(3) .
Tb2 N3 C27 C26 176.9(4) .
Tb2 N5 C37 C38 -14.3(4) .
Tb2 N5 C37 C42 165.2(3) .
Tb2 N5 C45 C44 -164.2(4) .
O1 C2 C3 C4 -173.4(4) .
O2 C20 C21 C22 176.1(4) .
O3 C38 C39 C40 -177.7(4) .
O4 C56 C57 C58 3.2(12) .
O6 C61 C62 C63 2.1(9) .
N1 C1 C2 O1 -6.6(5) .
N1 C1 C2 C3 174.7(3) .
N1 C1 C6 C5 -179.5(4) .
N1 C1 C6 C7 3.3(6) .
N2 C5 C6 C1 -179.6(3) .
N2 C5 C6 C7 -2.6(6) .
N2 C10 C11 C12 -175.4(4) .
N2 C10 C11 C16 4.0(7) .
N3 C19 C20 O2 -0.7(6) .
N3 C19 C20 C21 179.9(4) .
N3 C19 C24 C23 -175.9(4) .
N3 C19 C24 C25 2.7(7) .
N4 C23 C24 C19 177.1(4) .
N4 C23 C24 C25 -1.3(7) .
N4 C28 C29 C30 -155.8(5) .
N4 C28 C29 C34 21.9(8) .
N5 C37 C38 O3 -1.8(5) .
N5 C37 C38 C39 178.9(4) .
N5 C37 C42 C41 179.0(4) .
N5 C37 C42 C43 0.9(6) .
N6 C41 C42 C37 -179.4(4) .
N6 C41 C42 C43 -1.4(6) .
N6 C46 C47 C48 167.9(6) .
N6 C46 C47 C52 -11.8(8) .
C1 N1 C9 C8 0.9(6) .
C1 C2 C3 C4 5.3(6) .
C1 C6 C7 C8 -0.7(6) .
C2 C1 C6 C5 1.5(6) .
C2 C1 C6 C7 -175.8(4) .
C2 C3 C4 C5 0.5(6) .
C3 C4 C5 N2 178.9(4) .
C3 C4 C5 C6 -5.3(6) .
C4 C5 C6 C1 4.3(6) .
C4 C5 C6 C7 -178.7(4) .
C5 N2 C10 C11 178.6(4) .
C5 C6 C7 C8 -177.8(4) .
C6 C1 C2 O1 172.6(3) .
C6 C1 C2 C3 -6.2(6) .
C6 C7 C8 C9 -1.6(7) .
C7 C8 C9 N1 1.6(7) .
C9 N1 C1 C2 175.7(4) .
C9 N1 C1 C6 -3.4(6) .
C10 N2 C5 C4 -37.1(6) .
C10 N2 C5 C6 147.1(4) .
C10 C11 C12 C13 179.2(5) .
C10 C11 C16 C15 179.1(4) .
C11 C12 C13 C14 2.2(8) .
C12 C11 C16 C15 -1.5(7) .
C12 C13 C14 C15 -2.4(8) .
C12 C13 C14 C17 178.4(5) .
C13 C14 C15 C16 0.6(8) .
C13 C14 C17 C18 -121.0(7) .
C14 C15 C16 C11 1.3(8) .
C15 C14 C17 C18 59.8(8) .
C16 C11 C12 C13 -0.2(7) .
C17 C14 C15 C16 179.9(5) .
C19 N3 C27 C26 1.5(7) .
C19 C20 C21 C22 -4.5(6) .
C19 C24 C25 C26 -1.5(7) .
C20 C19 C24 C23 1.3(7) .
C20 C19 C24 C25 179.9(4) .
C20 C21 C22 C23 2.8(7) .
C21 C22 C23 N4 -179.2(4) .
C21 C22 C23 C24 1.1(7) .
C22 C23 C24 C19 -3.1(7) .
C22 C23 C24 C25 178.4(5) .
C23 N4 C28 C29 -179.9(4) .
C23 C24 C25 C26 177.0(5) .
C24 C19 C20 O2 -178.1(4) .
C24 C19 C20 C21 2.5(6) .
C24 C25 C26 C27 0.5(8) .
C25 C26 C27 N3 -0.5(8) .
C27 N3 C19 C20 -180.0(4) .
C27 N3 C19 C24 -2.6(7) .
C28 N4 C23 C22 49.5(7) .
C28 N4 C23 C24 -130.8(5) .
C28 C29 C30 C31 172.9(5) .
C28 C29 C34 C33 -173.6(5) .
C29 C30 C31 C32 2.3(8) .
C30 C29 C34 C33 4.1(8) .
C30 C31 C32 C33 1.1(8) .
C30 C31 C32 C35 -177.5(5) .
C31 C32 C33 C34 -1.9(8) .
C31 C32 C35 C36 97.7(7) .
C32 C33 C34 C29 -0.8(9) .
C33 C32 C35 C36 -80.8(7) .
C34 C29 C30 C31 -4.8(8) .
C35 C32 C33 C34 176.8(5) .
C37 N5 C45 C44 -0.3(7) .
C37 C38 C39 C40 1.6(6) .
C37 C42 C43 C44 0.0(7) .
C38 C37 C42 C41 -1.6(6) .
C38 C37 C42 C43 -179.6(4) .
C38 C39 C40 C41 -0.3(7) .
C39 C40 C41 N6 -179.6(4) .
C39 C40 C41 C42 -2.0(7) .
C40 C41 C42 C37 2.8(6) .
C40 C41 C42 C43 -179.2(4) .
C41 N6 C46 C47 177.6(5) .
C41 C42 C43 C44 -178.0(5) .
C42 C37 C38 O3 178.7(3) .
C42 C37 C38 C39 -0.6(6) .
C42 C43 C44 C45 -1.0(7) .
C43 C44 C45 N5 1.1(8) .
C45 N5 C37 C38 179.8(4) .
C45 N5 C37 C42 -0.8(6) .
C46 N6 C41 C40 -59.3(7) .
C46 N6 C41 C42 123.0(5) .
C46 C47 C48 C49 -177.9(5) .
C46 C47 C52 C51 -178.2(5) .
C47 C48 C49 C50 -4.7(10) .
C48 C47 C52 C51 2.1(9) .
C48 C49 C50 C51 3.6(11) .
C48 C49 C50 C53 -176.6(6) .
C49 C50 C51 C52 0.5(10) .
C49 C50 C53 C54 52.9(10) .
C50 C51 C52 C47 -3.4(9) .
C51 C50 C53 C54 -127.3(8) .
C52 C47 C48 C49 1.8(9) .
C53 C50 C51 C52 -179.3(6) .
C55 C56 C57 C58 -176.2(7) .
C56 C57 C58 O5 -0.9(11) .
C56 C57 C58 C59 178.6(7) .
C60 C61 C62 C63 -177.7(5) .
C61 C62 C63 O7 0.9(9) .
C61 C62 C63 C64 -177.8(5) .
