#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:58:54 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268723 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707706.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_7707706
loop_
_publ_author_name
'Jiao, Yushu'
'Sarwar, Sidra'
'Sanz, Sergio'
'van Leusen, Jan'
'Izarova, Natalya V.'
'Campbell, Cameron L.'
'Brechin, Euan K.'
'Dalgarno, Scott J.'
'Kögerler, Paul'
_publ_section_title
;
 Exploiting complementary ligands for the construction of square
 antiprismatic monometallic lanthanide SMMs.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9648
_journal_page_last               9654
_journal_paper_doi               10.1039/d1dt00359c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C56 H72 O8 Tb, C16 H36 N, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C74 H111 N2 O8 Tb'
_chemical_formula_weight         1315.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-03-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-12-16 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.3400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.8191(5)
_cell_length_b                   16.0761(4)
_cell_length_c                   21.0672(5)
_cell_measurement_reflns_used    9496
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.45
_cell_measurement_theta_min      3.49
_cell_volume                     6962.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex III (Bruker)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            143474
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.686
_diffrn_reflns_theta_min         3.490
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.412
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1017 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.6824.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.359
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7092
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.387
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+76.6075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7005
_reflns_number_total             7092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00359c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7707703--7707706.cif.'
_cod_database_code               7707706
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.357
_shelx_estimated_absorpt_t_min   0.190
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20-C15 = C21-C15 = C19-C15 = C18-C15 = C16-C15 = C17-C15 = C23-C22 = C24-C22
 = C25-C22 = C26-C22 = C27-C22 = C28-C22
 1.54 with sigma of 0.02
 C28-C24
 2.54 with sigma of 0.04
 C25-C27
 2.54 with sigma of 0.04
 C16-C18
 2.54 with sigma of 0.04
 C27-C23
 2.54 with sigma of 0.04
 C18-C20
 2.54 with sigma of 0.04
 C26-C28
 2.54 with sigma of 0.04
 C20-C16
 2.54 with sigma of 0.04
 C24-C26
 2.54 with sigma of 0.04
 C21-C17
 2.54 with sigma of 0.04
 C23-C25
 2.54 with sigma of 0.04
 C17-C19
 2.54 with sigma of 0.04
 C19-C21
 2.54 with sigma of 0.04
3. Others
 Fixed Sof: C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C23(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C27(0.5) H27A(0.5)
 H27B(0.5) H27C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C24(0.5) H24A(0.5)
 H24B(0.5) H24C(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C28(0.5) H28A(0.5)
 H28B(0.5) H28C(0.5) H43A(0.5) H43B(0.5) H43C(0.5) N1(0.5) C44(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C32(H32)
4.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C),
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.5000 0.24654(2) 0.7500 0.01487(11) Uani 1 2 d S T P . .
O1 O 0.41825(15) 0.18657(19) 0.78686(17) 0.0185(6) Uani 1 1 d . . . . .
O2 O 0.55523(15) 0.15463(19) 0.83435(17) 0.0191(7) Uani 1 1 d . . . . .
O3 O 0.49744(16) 0.3290(2) 0.65423(19) 0.0267(8) Uani 1 1 d . . . . .
O4 O 0.39830(15) 0.3204(2) 0.68657(17) 0.0206(7) Uani 1 1 d . . . . .
C1 C 0.3604(2) 0.0614(3) 0.7280(2) 0.0176(9) Uani 1 1 d . . . . .
C2 C 0.3479(2) -0.0227(3) 0.7336(3) 0.0199(9) Uani 1 1 d . . . . .
H2 H 0.3150 -0.0506 0.6914 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3828(2) -0.0668(3) 0.8002(3) 0.0221(10) Uani 1 1 d . . . . .
C4 C 0.4321(2) -0.0246(3) 0.8593(3) 0.0238(10) Uani 1 1 d . . . . .
H4 H 0.4573 -0.0539 0.9042 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4466(2) 0.0591(3) 0.8563(3) 0.0202(9) Uani 1 1 d . . . . .
C6 C 0.4082(2) 0.1017(3) 0.7903(3) 0.0178(9) Uani 1 1 d . . . . .
C7 C 0.5042(2) 0.0997(3) 0.9217(2) 0.0217(10) Uani 1 1 d . . . . .
H7A H 0.5016 0.1607 0.9145 0.026 Uiso 1 1 calc R U . . .
H7B H 0.5023 0.0879 0.9667 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5682(2) 0.0684(3) 0.9318(3) 0.0198(9) Uani 1 1 d . . . . .
C9 C 0.6031(2) 0.0064(3) 0.9824(3) 0.0235(10) Uani 1 1 d . . . . .
H9 H 0.5869 -0.0150 1.0121 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6614(2) -0.0259(3) 0.9912(3) 0.0227(10) Uani 1 1 d . . . . .
C11 C 0.6836(2) 0.0086(3) 0.9474(3) 0.0212(9) Uani 1 1 d . . . . .
H11 H 0.7235 -0.0111 0.9530 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6499(2) 0.0709(3) 0.8956(2) 0.0175(9) Uani 1 1 d . . . . .
C13 C 0.5904(2) 0.0996(3) 0.8861(2) 0.0170(9) Uani 1 1 d . . . . .
C14 C 0.6747(2) 0.1036(3) 0.8468(2) 0.0193(9) Uani 1 1 d . . . . .
H14A H 0.7220 0.0930 0.8704 0.023 Uiso 1 1 calc R U . . .
H14B H 0.6676 0.1644 0.8405 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3658(2) -0.1579(3) 0.8055(3) 0.0307(12) Uani 1 1 d D . . . .
C22 C 0.6971(3) -0.0969(3) 1.0443(3) 0.0382(14) Uani 1 1 d D . . . .
C29 C 0.3758(2) 0.2349(3) 0.8022(3) 0.0265(11) Uani 1 1 d . . . . .
H29A H 0.3871 0.2257 0.8533 0.040 Uiso 1 1 calc R U . . .
H29B H 0.3307 0.2178 0.7691 0.040 Uiso 1 1 calc R U . . .
H29C H 0.3807 0.2940 0.7947 0.040 Uiso 1 1 calc R U . . .
C30 C 0.4692(3) 0.3577(4) 0.5319(3) 0.0401(14) Uani 1 1 d . . . . .
H30A H 0.4950 0.4088 0.5443 0.060 Uiso 1 1 calc R U . . .
H30B H 0.4297 0.3641 0.4837 0.060 Uiso 1 1 calc R U . . .
H30C H 0.4949 0.3110 0.5302 0.060 Uiso 1 1 calc R U . . .
C31 C 0.4507(3) 0.3409(3) 0.5897(3) 0.0255(10) Uani 1 1 d . . . . .
C32 C 0.3848(2) 0.3417(3) 0.5686(3) 0.0252(10) Uani 1 1 d . . . . .
H32 H 0.3536 0.3493 0.5181 0.030 Uiso 1 1 calc R U . . .
C33 C 0.3624(2) 0.3318(3) 0.6179(3) 0.0218(10) Uani 1 1 d . . . . .
C34 C 0.2898(2) 0.3362(4) 0.5880(3) 0.0335(12) Uani 1 1 d . . . . .
H34A H 0.2747 0.2833 0.5972 0.050 Uiso 1 1 calc R U . . .
H34B H 0.2673 0.3469 0.5350 0.050 Uiso 1 1 calc R U . . .
H34C H 0.2803 0.3813 0.6125 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3605(7) -0.2104(7) 0.7354(6) 0.037(3) Uani 0.5 1 d D . P A 1
H16A H 0.3292 -0.1830 0.6893 0.055 Uiso 0.5 1 calc R U P A 1
H16B H 0.3459 -0.2672 0.7360 0.055 Uiso 0.5 1 calc R U P A 1
H16C H 0.4033 -0.2120 0.7393 0.055 Uiso 0.5 1 calc R U P A 1
C18 C 0.2976(5) -0.1643(7) 0.7923(8) 0.043(3) Uani 0.5 1 d D . P A 1
H18A H 0.2954 -0.1371 0.8326 0.065 Uiso 0.5 1 calc R U P A 1
H18B H 0.2857 -0.2230 0.7899 0.065 Uiso 0.5 1 calc R U P A 1
H18C H 0.2674 -0.1370 0.7458 0.065 Uiso 0.5 1 calc R U P A 1
C20 C 0.4154(7) -0.2066(9) 0.8708(7) 0.036(4) Uani 0.5 1 d D . P A 1
H20A H 0.4572 -0.2049 0.8724 0.054 Uiso 0.5 1 calc R U P A 1
H20B H 0.4010 -0.2645 0.8665 0.054 Uiso 0.5 1 calc R U P A 1
H20C H 0.4203 -0.1822 0.9160 0.054 Uiso 0.5 1 calc R U P A 1
C23 C 0.6447(5) -0.1713(6) 1.0190(6) 0.032(2) Uani 0.5 1 d D . P B 1
H23A H 0.6060 -0.1517 1.0195 0.048 Uiso 0.5 1 calc R U P B 1
H23B H 0.6638 -0.2183 1.0529 0.048 Uiso 0.5 1 calc R U P B 1
H23C H 0.6325 -0.1892 0.9691 0.048 Uiso 0.5 1 calc R U P B 1
C25 C 0.7045(5) -0.0750(6) 1.1240(5) 0.0227(19) Uani 0.5 1 d D . P B 1
H25A H 0.7344 -0.0280 1.1463 0.034 Uiso 0.5 1 calc R U P B 1
H25B H 0.7217 -0.1236 1.1564 0.034 Uiso 0.5 1 calc R U P B 1
H25C H 0.6618 -0.0602 1.1171 0.034 Uiso 0.5 1 calc R U P B 1
C27 C 0.7567(5) -0.1225(7) 1.0538(6) 0.031(2) Uani 0.5 1 d D . P B 1
H27A H 0.7507 -0.1419 1.0067 0.047 Uiso 0.5 1 calc R U P B 1
H27B H 0.7741 -0.1679 1.0897 0.047 Uiso 0.5 1 calc R U P B 1
H27C H 0.7872 -0.0757 1.0717 0.047 Uiso 0.5 1 calc R U P B 1
C17 C 0.3220(5) -0.1957(7) 0.7376(5) 0.031(2) Uani 0.5 1 d D . P A 2
H17A H 0.2845 -0.1591 0.7095 0.046 Uiso 0.5 1 calc R U P A 2
H17B H 0.3071 -0.2489 0.7465 0.046 Uiso 0.5 1 calc R U P A 2
H17C H 0.3440 -0.2054 0.7095 0.046 Uiso 0.5 1 calc R U P A 2
C19 C 0.3332(6) -0.1540(7) 0.8571(8) 0.041(3) Uani 0.5 1 d D . P A 2
H19A H 0.3651 -0.1324 0.9057 0.061 Uiso 0.5 1 calc R U P A 2
H19B H 0.3197 -0.2100 0.8623 0.061 Uiso 0.5 1 calc R U P A 2
H19C H 0.2952 -0.1172 0.8344 0.061 Uiso 0.5 1 calc R U P A 2
C21 C 0.4307(6) -0.2037(9) 0.8512(8) 0.033(3) Uani 0.5 1 d D . P A 2
H21A H 0.4553 -0.2017 0.8255 0.049 Uiso 0.5 1 calc R U P A 2
H21B H 0.4223 -0.2618 0.8578 0.049 Uiso 0.5 1 calc R U P A 2
H21C H 0.4559 -0.1769 0.8993 0.049 Uiso 0.5 1 calc R U P A 2
C24 C 0.6693(6) -0.1384(8) 1.0787(8) 0.044(3) Uani 0.5 1 d D . P B 2
H24A H 0.6629 -0.0997 1.1104 0.066 Uiso 0.5 1 calc R U P B 2
H24B H 0.6980 -0.1838 1.1085 0.066 Uiso 0.5 1 calc R U P B 2
H24C H 0.6272 -0.1613 1.0416 0.066 Uiso 0.5 1 calc R U P B 2
C26 C 0.7693(5) -0.0634(7) 1.1007(5) 0.035(3) Uani 0.5 1 d D . P B 2
H26A H 0.7907 -0.0472 1.0732 0.052 Uiso 0.5 1 calc R U P B 2
H26B H 0.7945 -0.1075 1.1357 0.052 Uiso 0.5 1 calc R U P B 2
H26C H 0.7666 -0.0152 1.1274 0.052 Uiso 0.5 1 calc R U P B 2
C28 C 0.7172(6) -0.1650(7) 0.9996(7) 0.035(3) Uani 0.5 1 d D . P B 2
H28A H 0.6778 -0.1843 0.9555 0.053 Uiso 0.5 1 calc R U P B 2
H28B H 0.7396 -0.2125 1.0317 0.053 Uiso 0.5 1 calc R U P B 2
H28C H 0.7461 -0.1382 0.9852 0.053 Uiso 0.5 1 calc R U P B 2
N00B N 0.5000 0.5630(4) 0.7500 0.046(2) Uani 1 2 d S T P . .
C35 C 0.5478(4) 0.5060(4) 0.7427(5) 0.058(2) Uani 1 1 d . . . . .
H35A H 0.5735 0.4751 0.7893 0.070 Uiso 1 1 calc R U . . .
H35B H 0.5227 0.4648 0.7035 0.070 Uiso 1 1 calc R U . . .
C36 C 0.5945(3) 0.5506(4) 0.7249(5) 0.053(2) Uani 1 1 d . . . . .
H36A H 0.5697 0.5865 0.6812 0.063 Uiso 1 1 calc R U . . .
H36B H 0.6242 0.5864 0.7668 0.063 Uiso 1 1 calc R U . . .
C37 C 0.6337(3) 0.4873(4) 0.7098(4) 0.0401(14) Uani 1 1 d . . . . .
H37A H 0.6038 0.4492 0.6701 0.048 Uiso 1 1 calc R U . . .
H37B H 0.6606 0.4538 0.7546 0.048 Uiso 1 1 calc R U . . .
C38 C 0.6778(3) 0.5315(5) 0.6869(3) 0.0438(16) Uani 1 1 d . . . . .
H38A H 0.6510 0.5621 0.6411 0.066 Uiso 1 1 calc R U . . .
H38B H 0.7041 0.4901 0.6794 0.066 Uiso 1 1 calc R U . . .
H38C H 0.7064 0.5704 0.7257 0.066 Uiso 1 1 calc R U . . .
C39 C 0.4644(3) 0.6190(3) 0.6827(4) 0.0404(15) Uani 1 1 d . . . . .
H39A H 0.4300 0.6494 0.6862 0.048 Uiso 1 1 calc R U . . .
H39B H 0.4956 0.6607 0.6842 0.048 Uiso 1 1 calc R U . . .
C40 C 0.4336(3) 0.5752(4) 0.6090(5) 0.055(2) Uani 1 1 d . . . . .
H40A H 0.4671 0.5432 0.6048 0.066 Uiso 1 1 calc R U . . .
H40B H 0.4001 0.5357 0.6051 0.066 Uiso 1 1 calc R U . . .
C41 C 0.4033(3) 0.6375(5) 0.5487(4) 0.054(2) Uani 1 1 d . . . . .
H41A H 0.4374 0.6759 0.5525 0.065 Uiso 1 1 calc R U . . .
H41B H 0.3713 0.6707 0.5547 0.065 Uiso 1 1 calc R U . . .
C42 C 0.3689(4) 0.5971(6) 0.4716(5) 0.076(3) Uani 1 1 d . . . . .
H42A H 0.3505 0.6407 0.4339 0.114 Uiso 1 1 calc R U . . .
H42B H 0.3339 0.5607 0.4667 0.114 Uiso 1 1 calc R U . . .
H42C H 0.4003 0.5643 0.4652 0.114 Uiso 1 1 calc R U . . .
C43 C 0.5000 -0.0475(5) 0.7500 0.0358(19) Uani 1 2 d S T P . .
H43A H 0.4992 -0.0464 0.7030 0.054 Uiso 0.5 1 calc R U P C -1
H43B H 0.5260 -0.0007 0.7806 0.054 Uiso 0.5 1 calc R U P C -1
H43C H 0.4555 -0.0428 0.7409 0.054 Uiso 0.5 1 calc R U P C -1
N1 N 0.5503(5) -0.1790(6) 0.8209(6) 0.043(2) Uani 0.5 1 d . . P D -1
C44 C 0.5266(5) -0.1198(6) 0.7852(6) 0.027(2) Uani 0.5 1 d . . P D -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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
O1 Tb1 O1 136.78(14) 2_656 . ?
O2 Tb1 O1 74.96(11) . . ?
O2 Tb1 O1 76.00(11) . 2_656 ?
O2 Tb1 O1 76.00(11) 2_656 . ?
O2 Tb1 O1 74.96(10) 2_656 2_656 ?
O2 Tb1 O2 94.19(17) 2_656 . ?
O2 Tb1 O3 86.56(12) 2_656 . ?
O2 Tb1 O3 144.65(12) . . ?
O2 Tb1 O3 86.56(12) . 2_656 ?
O2 Tb1 O3 144.66(12) 2_656 2_656 ?
O2 Tb1 O4 144.52(11) . . ?
O2 Tb1 O4 81.80(11) . 2_656 ?
O2 Tb1 O4 81.80(11) 2_656 . ?
O2 Tb1 O4 144.51(11) 2_656 2_656 ?
O3 Tb1 O1 138.54(11) . . ?
O3 Tb1 O1 70.09(11) 2_656 . ?
O3 Tb1 O1 70.09(11) . 2_656 ?
O3 Tb1 O1 138.54(11) 2_656 2_656 ?
O3 Tb1 O3 112.58(18) . 2_656 ?
O3 Tb1 O4 70.62(11) . . ?
O3 Tb1 O4 77.55(11) 2_656 . ?
O3 Tb1 O4 70.62(11) 2_656 2_656 ?
O3 Tb1 O4 77.55(11) . 2_656 ?
O4 Tb1 O1 69.85(10) 2_656 2_656 ?
O4 Tb1 O1 135.06(10) . 2_656 ?
O4 Tb1 O1 69.85(10) . . ?
O4 Tb1 O1 135.06(10) 2_656 . ?
O4 Tb1 O4 120.89(16) . 2_656 ?
C6 O1 Tb1 123.3(2) . . ?
C6 O1 C29 111.1(3) . . ?
C29 O1 Tb1 125.6(3) . . ?
C13 O2 Tb1 178.4(3) . . ?
C31 O3 Tb1 128.7(3) . . ?
C33 O4 Tb1 127.9(3) . . ?
C2 C1 C14 119.2(4) . 2_656 ?
C6 C1 C2 118.6(4) . . ?
C6 C1 C14 122.1(4) . 2_656 ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.7(5) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C15 120.4(4) . . ?
C4 C3 C2 117.1(4) . . ?
C4 C3 C15 122.4(4) . . ?
C3 C4 H4 118.4 . . ?
C3 C4 C5 123.2(4) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 C7 120.3(4) . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 C7 122.0(4) . . ?
O1 C6 C5 119.2(4) . . ?
C1 C6 O1 119.2(4) . . ?
C1 C6 C5 121.6(4) . . ?
C5 C7 H7A 109.3 . . ?
C5 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 C5 111.7(4) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 C13 119.8(4) . . ?
C13 C8 C7 119.1(4) . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.4(4) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C22 121.6(5) . . ?
C11 C10 C9 116.6(4) . . ?
C11 C10 C22 121.8(5) . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.8(4) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 C14 120.7(4) . . ?
C13 C12 C14 120.0(4) . . ?
O2 C13 C8 120.1(4) . . ?
O2 C13 C12 120.7(4) . . ?
C12 C13 C8 119.1(4) . . ?
C1 C14 H14A 109.6 2_656 . ?
C1 C14 H14B 109.6 2_656 . ?
C12 C14 C1 110.5(4) . 2_656 ?
C12 C14 H14A 109.6 . . ?
C12 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C3 C15 C16 108.9(5) . . ?
C3 C15 C19 104.1(5) . . ?
C18 C15 C3 110.6(6) . . ?
C18 C15 C16 102.2(8) . . ?
C20 C15 C3 116.6(7) . . ?
C20 C15 C16 102.8(8) . . ?
C20 C15 C18 114.2(8) . . ?
C17 C15 C3 115.0(6) . . ?
C17 C15 C19 109.7(8) . . ?
C17 C15 C21 115.0(8) . . ?
C21 C15 C3 106.4(6) . . ?
C21 C15 C19 105.7(8) . . ?
C10 C22 C23 105.1(5) . . ?
C10 C22 C25 108.8(5) . . ?
C10 C22 C26 106.5(5) . . ?
C10 C22 C28 106.9(6) . . ?
C23 C22 C25 99.4(6) . . ?
C27 C22 C10 118.6(6) . . ?
C27 C22 C23 113.0(7) . . ?
C27 C22 C25 110.1(6) . . ?
C24 C22 C10 120.7(7) . . ?
C24 C22 C26 113.1(8) . . ?
C24 C22 C28 109.4(8) . . ?
C26 C22 C28 97.6(7) . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
O3 C31 C30 115.8(5) . . ?
O3 C31 C32 125.5(5) . . ?
C32 C31 C30 118.7(5) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 C31 123.6(5) . . ?
C33 C32 H32 118.2 . . ?
O4 C33 C32 125.1(5) . . ?
O4 C33 C34 116.8(4) . . ?
C32 C33 C34 118.1(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 N00B C35 106.4(6) 2_656 . ?
C39 N00B C35 110.8(4) . 2_656 ?
C39 N00B C35 110.8(4) 2_656 . ?
C39 N00B C35 110.6(4) 2_656 2_656 ?
C39 N00B C35 110.6(4) . . ?
C39 N00B C39 107.7(6) . 2_656 ?
N00B C35 H35A 108.6 . . ?
N00B C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 N00B 114.7(5) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 C35 109.9(5) . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
C36 C37 C38 110.3(5) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N00B C39 H39A 108.4 . . ?
N00B C39 H39B 108.4 . . ?
H39A C39 H39B 107.4 . . ?
C40 C39 N00B 115.6(5) . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 C39 109.7(5) . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C40 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
C40 C41 C42 112.7(7) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
N1 C44 C43 174.3(11) . . ?
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
Tb1 O1 2.617(3) 2_656 ?
Tb1 O1 2.618(3) . ?
Tb1 O2 2.170(3) 2_656 ?
Tb1 O2 2.170(3) . ?
Tb1 O3 2.389(3) . ?
Tb1 O3 2.389(3) 2_656 ?
Tb1 O4 2.407(3) . ?
Tb1 O4 2.407(3) 2_656 ?
O1 C6 1.393(5) . ?
O1 C29 1.434(5) . ?
O2 C13 1.323(5) . ?
O3 C31 1.264(6) . ?
O4 C33 1.268(6) . ?
C1 C2 1.402(6) . ?
C1 C6 1.388(6) . ?
C1 C14 1.520(6) 2_656 ?
C2 H2 0.9500 . ?
C2 C3 1.409(6) . ?
C3 C4 1.382(7) . ?
C3 C15 1.539(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(7) . ?
C5 C6 1.398(6) . ?
C5 C7 1.516(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.515(6) . ?
C8 C9 1.388(6) . ?
C8 C13 1.405(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(7) . ?
C10 C11 1.391(7) . ?
C10 C22 1.522(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(6) . ?
C12 C13 1.405(6) . ?
C12 C14 1.515(6) . ?
C14 C1 1.520(6) 2_656 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.650(11) . ?
C15 C18 1.506(10) . ?
C15 C20 1.503(12) . ?
C15 C17 1.414(10) . ?
C15 C19 1.624(10) . ?
C15 C21 1.535(12) . ?
C22 C23 1.613(10) . ?
C22 C25 1.636(9) . ?
C22 C27 1.391(10) . ?
C22 C24 1.375(10) . ?
C22 C26 1.610(10) . ?
C22 C28 1.665(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C31 1.514(7) . ?
C31 C32 1.399(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(7) . ?
C33 C34 1.515(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N00B C35 1.529(6) 2_656 ?
N00B C35 1.529(6) . ?
N00B C39 1.524(7) . ?
N00B C39 1.524(7) 2_656 ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.520(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.519(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.532(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.515(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.488(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.545(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.352(12) . ?
N1 C44 1.167(14) . ?
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
Tb1 O1 C6 C1 -90.1(4) . . . . ?
Tb1 O1 C6 C5 89.8(4) . . . . ?
Tb1 O3 C31 C30 -150.6(4) . . . . ?
Tb1 O3 C31 C32 31.1(7) . . . . ?
Tb1 O4 C33 C32 -33.3(7) . . . . ?
Tb1 O4 C33 C34 147.6(4) . . . . ?
O3 C31 C32 C33 2.1(8) . . . . ?
C1 C2 C3 C4 -2.7(7) . . . . ?
C1 C2 C3 C15 177.2(4) . . . . ?
C2 C1 C6 O1 -175.7(4) . . . . ?
C2 C1 C6 C5 4.4(6) . . . . ?
C2 C3 C4 C5 2.4(7) . . . . ?
C2 C3 C15 C16 48.6(7) . . . . ?
C2 C3 C15 C18 -63.0(8) . . . . ?
C2 C3 C15 C20 164.4(8) . . . . ?
C2 C3 C15 C17 10.3(8) . . . . ?
C2 C3 C15 C19 -109.7(7) . . . . ?
C2 C3 C15 C21 138.9(7) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C3 C4 C5 C7 -175.9(4) . . . . ?
C4 C3 C15 C16 -131.5(7) . . . . ?
C4 C3 C15 C18 116.9(8) . . . . ?
C4 C3 C15 C20 -15.8(10) . . . . ?
C4 C3 C15 C17 -169.8(7) . . . . ?
C4 C3 C15 C19 70.1(7) . . . . ?
C4 C3 C15 C21 -41.3(8) . . . . ?
C4 C5 C6 O1 175.4(4) . . . . ?
C4 C5 C6 C1 -4.7(7) . . . . ?
C4 C5 C7 C8 71.3(5) . . . . ?
C5 C7 C8 C9 -98.2(5) . . . . ?
C5 C7 C8 C13 78.1(5) . . . . ?
C6 C1 C2 C3 -0.6(7) . . . . ?
C6 C5 C7 C8 -105.7(5) . . . . ?
C7 C5 C6 O1 -7.5(6) . . . . ?
C7 C5 C6 C1 172.3(4) . . . . ?
C7 C8 C9 C10 177.7(5) . . . . ?
C7 C8 C13 O2 -1.0(7) . . . . ?
C7 C8 C13 C12 179.8(4) . . . . ?
C8 C9 C10 C11 1.2(7) . . . . ?
C8 C9 C10 C22 -177.0(5) . . . . ?
C9 C8 C13 O2 175.3(4) . . . . ?
C9 C8 C13 C12 -3.9(7) . . . . ?
C9 C10 C11 C12 -1.5(7) . . . . ?
C9 C10 C22 C23 56.5(7) . . . . ?
C9 C10 C22 C25 -49.2(7) . . . . ?
C9 C10 C22 C27 -176.0(7) . . . . ?
C9 C10 C22 C24 8.0(10) . . . . ?
C9 C10 C22 C26 -122.7(6) . . . . ?
C9 C10 C22 C28 133.8(6) . . . . ?
C10 C11 C12 C13 -0.9(7) . . . . ?
C10 C11 C12 C14 -177.2(4) . . . . ?
C11 C10 C22 C23 -121.6(6) . . . . ?
C11 C10 C22 C25 132.7(6) . . . . ?
C11 C10 C22 C27 5.9(9) . . . . ?
C11 C10 C22 C24 -170.0(8) . . . . ?
C11 C10 C22 C26 59.2(7) . . . . ?
C11 C10 C22 C28 -44.3(7) . . . . ?
C11 C12 C13 O2 -175.6(4) . . . . ?
C11 C12 C13 C8 3.6(6) . . . . ?
C11 C12 C14 C1 97.8(5) . . . 2_656 ?
C13 C8 C9 C10 1.5(7) . . . . ?
C13 C12 C14 C1 -78.4(5) . . . 2_656 ?
C14 C1 C2 C3 174.7(4) 2_656 . . . ?
C14 C1 C6 O1 9.1(6) 2_656 . . . ?
C14 C1 C6 C5 -170.8(4) 2_656 . . . ?
C14 C12 C13 O2 0.7(6) . . . . ?
C14 C12 C13 C8 179.9(4) . . . . ?
C15 C3 C4 C5 -177.5(4) . . . . ?
C22 C10 C11 C12 176.7(4) . . . . ?
C29 O1 C6 C1 86.9(5) . . . . ?
C29 O1 C6 C5 -93.3(5) . . . . ?
C30 C31 C32 C33 -176.2(5) . . . . ?
C31 C32 C33 O4 -0.7(8) . . . . ?
C31 C32 C33 C34 178.4(5) . . . . ?
N00B C35 C36 C37 -173.1(6) . . . . ?
N00B C39 C40 C41 -177.5(4) . . . . ?
C35 N00B C35 C36 172.6(9) 2_656 . . . ?
C35 N00B C39 C40 -67.0(6) 2_656 . . . ?
C35 N00B C39 C40 50.7(6) . . . . ?
C35 C36 C37 C38 176.3(6) . . . . ?
C39 N00B C35 C36 -67.2(8) 2_656 . . . ?
C39 N00B C35 C36 52.1(8) . . . . ?
C39 N00B C39 C40 171.9(6) 2_656 . . . ?
C39 C40 C41 C42 -178.1(5) . . . . ?
