#------------------------------------------------------------------------------
#$Date: 2022-07-06 11:24:14 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/15/7061554.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_7061554
loop_
_publ_author_name
'Bashirov, Denis A.'
'Kolybalov, Dmitry S.'
'Mironova, Olga A.'
'Sukhikh, Taisiya S.'
'Konchenko, Sergey N.'
_publ_section_title
;
 On the usability of salt metathesis reactions for the synthesis of
 sterically crowded tris-formamidinate Ln(iii) complexes: success and
 limits. Spontaneous reduction of Eu(iii) to Eu(ii)
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11994
_journal_page_last               12001
_journal_paper_doi               10.1039/D2NJ01589G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C75 H105 N6 Nd'
_chemical_formula_sum            'C75 H105 N6 Nd'
_chemical_formula_weight         1234.88
_chemical_name_systematic
'tris-(bis-(2,6-diisopropylphenyl)formanidinate) neodymium (III)'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2022-01-11 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0830(3)
_cell_length_b                   20.4856(5)
_cell_length_c                   26.3710(6)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.25
_cell_volume                     6958.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            139058
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.534
_diffrn_reflns_theta_min         1.637
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1048 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.9253.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       needle
_exptl_crystal_F_000             2628
_exptl_crystal_preparation       'Schlenk technique'
_exptl_crystal_recrystallization_method 'by crystallization from hot toluene'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.301
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         21263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.301
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0763
_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)+27.1598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15080
_reflns_number_total             21263
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01589g2.cif
_cod_data_source_block           mo_kds458_0m
_cod_depositor_comments
'Adding full bibliography for 7061550--7061554.cif.'
_cod_database_code               7061554
_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   0.939
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C20(H20), C23(H23), C36(H36), C33(H33), C45(H45), C48(H48),
 C70(H70), C73(H73), C58(H58), C61(H61)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C18(H18), C17(H17), C16(H16), C26(H26),
 C29(H29), C30(H30), C31(H31), C41(H41), C42(H42), C43(H43), C51(H51), C66(H66),
  C67(H67), C68(H68), C56(H56), C55(H55), C54(H54)
2.c Fitted hexagon refined as free rotating group:
 C15(C14,C19,C18,C17,C16), C57(C56,C55,C54,C53,C52)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C75(H75A,
 H75B,H75C), C74(H74A,H74B,H74C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C63(H63A,H63B,H63C), C62(H62A,H62B,H62C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Nd1 Nd 0.68341(2) 0.24860(2) 0.39520(2) 0.02423(6) Uani 1 1 d . . . . .
N1 N 0.7415(3) 0.18152(19) 0.32598(14) 0.0254(8) Uani 1 1 d . . . . .
N2 N 0.5840(3) 0.1567(2) 0.34917(16) 0.0376(11) Uani 1 1 d . . . . .
N3 N 0.7992(3) 0.20975(18) 0.47433(14) 0.0230(7) Uani 1 1 d . . . . .
N4 N 0.6351(2) 0.2443(2) 0.48307(13) 0.0258(7) Uani 1 1 d . . . . .
N5 N 0.5826(3) 0.3457(2) 0.35764(16) 0.0309(9) Uani 1 1 d . . . . .
N6 N 0.7607(3) 0.35706(19) 0.38134(16) 0.0300(8) Uani 1 1 d . . . . .
C1 C 0.6561(3) 0.1456(3) 0.32085(17) 0.0315(10) Uani 1 1 d . . . . .
H1 H 0.6465 0.1111 0.2963 0.038 Uiso 1 1 calc R U . . .
C2 C 0.8119(3) 0.1643(2) 0.29233(17) 0.0270(9) Uani 1 1 d . . . . .
C3 C 0.7822(4) 0.1673(3) 0.23811(18) 0.0319(10) Uani 1 1 d . . . . .
C4 C 0.8537(4) 0.1483(3) 0.20764(19) 0.0365(11) Uani 1 1 d . . . . .
H4 H 0.8337 0.1487 0.1712 0.044 Uiso 1 1 calc R U . . .
C5 C 0.9532(4) 0.1288(3) 0.2289(2) 0.0396(12) Uani 1 1 d . . . . .
H5 H 1.0010 0.1164 0.2073 0.048 Uiso 1 1 calc R U . . .
C6 C 0.9824(4) 0.1277(2) 0.28170(19) 0.0332(10) Uani 1 1 d . . . . .
H6 H 1.0510 0.1146 0.2962 0.040 Uiso 1 1 calc R U . . .
C7 C 0.9140(3) 0.1453(2) 0.31442(17) 0.0234(8) Uani 1 1 d . . . . .
C8 C 0.9452(3) 0.1382(2) 0.37165(17) 0.0247(8) Uani 1 1 d . . . . .
H8 H 0.9116 0.1746 0.3881 0.030 Uiso 1 1 calc R U . . .
C9 C 1.0627(4) 0.1426(3) 0.3912(2) 0.0385(12) Uani 1 1 d . . . . .
H9A H 1.0970 0.1046 0.3791 0.058 Uiso 1 1 calc R U . . .
H9B H 1.0761 0.1435 0.4289 0.058 Uiso 1 1 calc R U . . .
H9C H 1.0898 0.1826 0.3780 0.058 Uiso 1 1 calc R U . . .
C10 C 0.9053(4) 0.0742(3) 0.3902(2) 0.0391(12) Uani 1 1 d . . . . .
H10A H 0.8295 0.0728 0.3809 0.059 Uiso 1 1 calc R U . . .
H10B H 0.9256 0.0710 0.4277 0.059 Uiso 1 1 calc R U . . .
H10C H 0.9352 0.0375 0.3739 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6755(4) 0.1897(3) 0.2111(2) 0.0466(15) Uani 1 1 d . . . . .
H11 H 0.6397 0.2110 0.2373 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6083(5) 0.1317(4) 0.1876(2) 0.075(2) Uani 1 1 d . . . . .
H12A H 0.6441 0.1084 0.1634 0.112 Uiso 1 1 calc R U . . .
H12B H 0.5414 0.1480 0.1694 0.112 Uiso 1 1 calc R U . . .
H12C H 0.5967 0.1020 0.2151 0.112 Uiso 1 1 calc R U . . .
C13 C 0.6815(5) 0.2392(4) 0.1683(2) 0.064(2) Uani 1 1 d . . . . .
H13A H 0.7226 0.2770 0.1827 0.097 Uiso 1 1 calc R U . . .
H13B H 0.6113 0.2536 0.1533 0.097 Uiso 1 1 calc R U . . .
H13C H 0.7143 0.2189 0.1416 0.097 Uiso 1 1 calc R U . . .
C15 C 0.5058(2) 0.04636(19) 0.34772(15) 0.0534(17) Uani 1 1 d G . . . .
C14 C 0.4962(2) 0.11340(19) 0.34024(14) 0.0451(15) Uani 1 1 d G . . . .
C19 C 0.3991(3) 0.14077(19) 0.32294(15) 0.0564(19) Uani 1 1 d G . . . .
C18 C 0.3117(2) 0.1011(3) 0.31312(16) 0.078(3) Uani 1 1 d G . . . .
H18 H 0.2454 0.1198 0.3013 0.094 Uiso 1 1 calc R U . . .
C17 C 0.3213(3) 0.0341(2) 0.32060(17) 0.088(3) Uani 1 1 d G . . . .
H17 H 0.2616 0.0069 0.3139 0.106 Uiso 1 1 calc R U . . .
C16 C 0.4184(4) 0.00669(18) 0.33790(17) 0.076(3) Uani 1 1 d G . . . .
H16 H 0.4250 -0.0391 0.3430 0.091 Uiso 1 1 calc R U . . .
C20 C 0.3855(4) 0.2137(4) 0.3117(2) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.4353 0.2373 0.3386 0.072 Uiso 1 1 calc R U . . .
C21 C 0.2769(4) 0.2414(5) 0.3131(3) 0.081(3) Uani 1 1 d . . . . .
H21A H 0.2270 0.2228 0.2847 0.122 Uiso 1 1 calc R U . . .
H21B H 0.2782 0.2890 0.3095 0.122 Uiso 1 1 calc R U . . .
H21C H 0.2562 0.2301 0.3459 0.122 Uiso 1 1 calc R U . . .
C22 C 0.4141(5) 0.2309(5) 0.2597(3) 0.088(3) Uani 1 1 d . . . . .
H22A H 0.4880 0.2220 0.2606 0.133 Uiso 1 1 calc R U . . .
H22B H 0.4002 0.2773 0.2525 0.133 Uiso 1 1 calc R U . . .
H22C H 0.3726 0.2045 0.2327 0.133 Uiso 1 1 calc R U . . .
C23 C 0.6084(5) 0.0122(3) 0.3678(3) 0.0561(18) Uani 1 1 d . . . . .
H23 H 0.6612 0.0465 0.3804 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6481(7) -0.0273(4) 0.3255(3) 0.092(3) Uani 1 1 d . . . . .
H24A H 0.7169 -0.0452 0.3393 0.138 Uiso 1 1 calc R U . . .
H24B H 0.6529 0.0012 0.2962 0.138 Uiso 1 1 calc R U . . .
H24C H 0.5999 -0.0632 0.3143 0.138 Uiso 1 1 calc R U . . .
C25 C 0.6033(6) -0.0352(3) 0.4126(3) 0.072(2) Uani 1 1 d . . . . .
H25A H 0.5883 -0.0107 0.4424 0.108 Uiso 1 1 calc R U . . .
H25B H 0.6700 -0.0577 0.4220 0.108 Uiso 1 1 calc R U . . .
H25C H 0.5483 -0.0674 0.4020 0.108 Uiso 1 1 calc R U . . .
C26 C 0.7269(3) 0.2206(2) 0.50302(17) 0.0246(8) Uani 1 1 d . . . . .
H26 H 0.7419 0.2111 0.5388 0.030 Uiso 1 1 calc R U . . .
C28 C 0.8966(4) 0.1217(2) 0.52653(17) 0.0278(9) Uani 1 1 d . . . . .
C29 C 0.9919(4) 0.0998(3) 0.55439(19) 0.0380(12) Uani 1 1 d . . . . .
H29 H 0.9946 0.0591 0.5719 0.046 Uiso 1 1 calc R U . . .
C30 C 1.0813(4) 0.1359(3) 0.5570(2) 0.0397(12) Uani 1 1 d . . . . .
H30 H 1.1450 0.1201 0.5759 0.048 Uiso 1 1 calc R U . . .
C31 C 1.0782(4) 0.1947(2) 0.53199(19) 0.0332(10) Uani 1 1 d . . . . .
H31 H 1.1405 0.2190 0.5336 0.040 Uiso 1 1 calc R U . . .
C32 C 0.9862(3) 0.2196(2) 0.50444(18) 0.0286(9) Uani 1 1 d . . . . .
C27 C 0.8944(3) 0.1825(2) 0.50191(16) 0.0230(8) Uani 1 1 d . . . . .
C36 C 0.8017(4) 0.0781(2) 0.5251(2) 0.0366(11) Uani 1 1 d . . . . .
H36 H 0.7452 0.0951 0.4978 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7618(5) 0.0790(3) 0.5765(2) 0.0551(16) Uani 1 1 d . . . . .
H38A H 0.8147 0.0605 0.6036 0.083 Uiso 1 1 calc R U . . .
H38B H 0.6982 0.0530 0.5733 0.083 Uiso 1 1 calc R U . . .
H38C H 0.7471 0.1241 0.5854 0.083 Uiso 1 1 calc R U . . .
C37 C 0.8240(6) 0.0080(3) 0.5119(3) 0.0562(17) Uani 1 1 d . . . . .
H37A H 0.8487 0.0069 0.4788 0.084 Uiso 1 1 calc R U . . .
H37B H 0.7604 -0.0179 0.5093 0.084 Uiso 1 1 calc R U . . .
H37C H 0.8774 -0.0102 0.5389 0.084 Uiso 1 1 calc R U . . .
C33 C 0.9846(4) 0.2863(2) 0.4799(2) 0.0328(11) Uani 1 1 d . . . . .
H33 H 0.9321 0.2856 0.4474 0.039 Uiso 1 1 calc R U . . .
C34 C 1.0883(4) 0.3070(3) 0.4662(3) 0.0481(14) Uani 1 1 d . . . . .
H34A H 1.1390 0.3132 0.4979 0.072 Uiso 1 1 calc R U . . .
H34B H 1.0794 0.3480 0.4469 0.072 Uiso 1 1 calc R U . . .
H34C H 1.1130 0.2730 0.4452 0.072 Uiso 1 1 calc R U . . .
C35 C 0.9504(5) 0.3372(3) 0.5158(3) 0.0516(15) Uani 1 1 d . . . . .
H35A H 0.8805 0.3266 0.5219 0.077 Uiso 1 1 calc R U . . .
H35B H 0.9500 0.3805 0.5000 0.077 Uiso 1 1 calc R U . . .
H35C H 0.9988 0.3371 0.5487 0.077 Uiso 1 1 calc R U . . .
C39 C 0.5662(3) 0.2541(3) 0.51981(16) 0.0285(8) Uani 1 1 d . . . . .
C40 C 0.5926(4) 0.2924(2) 0.56372(19) 0.0336(10) Uani 1 1 d . . . . .
C41 C 0.5263(5) 0.2935(3) 0.5997(2) 0.0489(14) Uani 1 1 d . . . . .
H41 H 0.5445 0.3189 0.6301 0.059 Uiso 1 1 calc R U . . .
C42 C 0.4351(5) 0.2586(3) 0.5923(2) 0.0523(16) Uani 1 1 d . . . . .
H42 H 0.3907 0.2601 0.6172 0.063 Uiso 1 1 calc R U . . .
C43 C 0.4085(4) 0.2213(3) 0.5483(2) 0.0418(13) Uani 1 1 d . . . . .
H43 H 0.3451 0.1976 0.5432 0.050 Uiso 1 1 calc R U . . .
C44 C 0.4723(4) 0.2177(2) 0.51108(19) 0.0304(10) Uani 1 1 d . . . . .
C45 C 0.4431(3) 0.1735(2) 0.46497(19) 0.0308(10) Uani 1 1 d . . . . .
H45 H 0.4646 0.1957 0.4348 0.037 Uiso 1 1 calc R U . . .
C47 C 0.5015(5) 0.1094(3) 0.4731(2) 0.0445(13) Uani 1 1 d . . . . .
H47A H 0.5761 0.1176 0.4757 0.067 Uiso 1 1 calc R U . . .
H47B H 0.4777 0.0802 0.4440 0.067 Uiso 1 1 calc R U . . .
H47C H 0.4886 0.0889 0.5050 0.067 Uiso 1 1 calc R U . . .
C46 C 0.3268(4) 0.1599(3) 0.4512(3) 0.0516(16) Uani 1 1 d . . . . .
H46A H 0.3041 0.1355 0.4792 0.077 Uiso 1 1 calc R U . . .
H46B H 0.3125 0.1343 0.4194 0.077 Uiso 1 1 calc R U . . .
H46C H 0.2890 0.2014 0.4462 0.077 Uiso 1 1 calc R U . . .
C48 C 0.6892(4) 0.3348(3) 0.5747(2) 0.0417(12) Uani 1 1 d . . . . .
H48 H 0.7208 0.3363 0.5428 0.050 Uiso 1 1 calc R U . . .
C49 C 0.7712(5) 0.3068(4) 0.6188(2) 0.0609(18) Uani 1 1 d . . . . .
H49A H 0.8323 0.3353 0.6245 0.091 Uiso 1 1 calc R U . . .
H49B H 0.7916 0.2630 0.6094 0.091 Uiso 1 1 calc R U . . .
H49C H 0.7415 0.3042 0.6504 0.091 Uiso 1 1 calc R U . . .
C50 C 0.6665(5) 0.4047(3) 0.5891(3) 0.0564(16) Uani 1 1 d . . . . .
H50A H 0.6454 0.4051 0.6229 0.085 Uiso 1 1 calc R U . . .
H50B H 0.6104 0.4226 0.5633 0.085 Uiso 1 1 calc R U . . .
H50C H 0.7291 0.4314 0.5902 0.085 Uiso 1 1 calc R U . . .
C51 C 0.6677(3) 0.3807(2) 0.36253(19) 0.0327(10) Uani 1 1 d . . . . .
H51 H 0.6623 0.4252 0.3521 0.039 Uiso 1 1 calc R U . . .
C64 C 0.8445(3) 0.4027(2) 0.3849(2) 0.0323(10) Uani 1 1 d . . . . .
C65 C 0.8446(4) 0.4607(3) 0.4132(2) 0.0417(13) Uani 1 1 d . . . . .
C66 C 0.9265(5) 0.5050(3) 0.4133(3) 0.0520(16) Uani 1 1 d . . . . .
H66 H 0.9277 0.5446 0.4321 0.062 Uiso 1 1 calc R U . . .
C67 C 1.0053(5) 0.4918(3) 0.3861(3) 0.0541(17) Uani 1 1 d . . . . .
H67 H 1.0595 0.5225 0.3859 0.065 Uiso 1 1 calc R U . . .
C68 C 1.0054(4) 0.4345(3) 0.3597(3) 0.0469(14) Uani 1 1 d . . . . .
H68 H 1.0607 0.4256 0.3417 0.056 Uiso 1 1 calc R U . . .
C69 C 0.9263(4) 0.3893(2) 0.3585(2) 0.0340(11) Uani 1 1 d . . . . .
C70 C 0.9256(3) 0.3271(2) 0.3263(2) 0.0319(11) Uani 1 1 d . . . . .
H70 H 0.8994 0.2907 0.3457 0.038 Uiso 1 1 calc R U . . .
C71 C 0.8524(5) 0.3342(3) 0.2750(2) 0.0494(15) Uani 1 1 d . . . . .
H71A H 0.7818 0.3424 0.2812 0.074 Uiso 1 1 calc R U . . .
H71B H 0.8532 0.2939 0.2550 0.074 Uiso 1 1 calc R U . . .
H71C H 0.8749 0.3708 0.2557 0.074 Uiso 1 1 calc R U . . .
C72 C 1.0325(4) 0.3076(3) 0.3157(3) 0.0487(15) Uani 1 1 d . . . . .
H72A H 1.0553 0.3392 0.2921 0.073 Uiso 1 1 calc R U . . .
H72B H 1.0286 0.2641 0.3000 0.073 Uiso 1 1 calc R U . . .
H72C H 1.0823 0.3069 0.3481 0.073 Uiso 1 1 calc R U . . .
C73 C 0.7612(4) 0.4798(3) 0.4437(2) 0.0446(14) Uani 1 1 d . . . . .
H73 H 0.7139 0.4416 0.4442 0.054 Uiso 1 1 calc R U . . .
C75 C 0.6948(5) 0.5382(3) 0.4190(3) 0.0619(19) Uani 1 1 d . . . . .
H75A H 0.6407 0.5480 0.4393 0.093 Uiso 1 1 calc R U . . .
H75B H 0.6626 0.5269 0.3837 0.093 Uiso 1 1 calc R U . . .
H75C H 0.7394 0.5765 0.4185 0.093 Uiso 1 1 calc R U . . .
C74 C 0.8037(6) 0.4984(3) 0.4992(3) 0.0613(18) Uani 1 1 d . . . . .
H74A H 0.8471 0.5375 0.4998 0.092 Uiso 1 1 calc R U . . .
H74B H 0.8454 0.4624 0.5163 0.092 Uiso 1 1 calc R U . . .
H74C H 0.7459 0.5074 0.5173 0.092 Uiso 1 1 calc R U . . .
C57 C 0.4777(3) 0.4066(3) 0.28666(14) 0.065(2) Uani 1 1 d G . . . .
C56 C 0.3900(3) 0.4433(3) 0.26763(14) 0.112(4) Uani 1 1 d G . . . .
H56 H 0.3820 0.4618 0.2341 0.134 Uiso 1 1 calc R U . . .
C55 C 0.3139(3) 0.4529(3) 0.29763(17) 0.101(4) Uani 1 1 d G . . . .
H55 H 0.2539 0.4780 0.2846 0.121 Uiso 1 1 calc R U . . .
C54 C 0.3255(3) 0.4259(3) 0.34664(15) 0.070(2) Uani 1 1 d G . . . .
H54 H 0.2734 0.4325 0.3671 0.084 Uiso 1 1 calc R U . . .
C53 C 0.4132(3) 0.3892(2) 0.36567(12) 0.0437(14) Uani 1 1 d G . . . .
C52 C 0.4893(2) 0.3796(2) 0.33567(14) 0.0447(14) Uani 1 1 d G . . . .
C58 C 0.5555(5) 0.3957(4) 0.2498(2) 0.068(2) Uani 1 1 d . . . . .
H58 H 0.6021 0.3588 0.2638 0.082 Uiso 1 1 calc R U . . .
C59 C 0.6243(7) 0.4566(4) 0.2474(3) 0.093(3) Uani 1 1 d . . . . .
H59A H 0.5807 0.4934 0.2332 0.139 Uiso 1 1 calc R U . . .
H59B H 0.6756 0.4474 0.2254 0.139 Uiso 1 1 calc R U . . .
H59C H 0.6602 0.4675 0.2822 0.139 Uiso 1 1 calc R U . . .
C60 C 0.5045(7) 0.3775(6) 0.1950(3) 0.112(4) Uani 1 1 d . . . . .
H60A H 0.4620 0.3383 0.1958 0.169 Uiso 1 1 calc R U . . .
H60B H 0.5584 0.3690 0.1742 0.169 Uiso 1 1 calc R U . . .
H60C H 0.4605 0.4136 0.1797 0.169 Uiso 1 1 calc R U . . .
C61 C 0.4258(4) 0.3633(3) 0.4204(2) 0.0341(11) Uani 1 1 d . . . . .
H61 H 0.4693 0.3229 0.4225 0.041 Uiso 1 1 calc R U . . .
C63 C 0.3234(4) 0.3455(3) 0.4375(2) 0.0503(15) Uani 1 1 d . . . . .
H63A H 0.3379 0.3235 0.4710 0.076 Uiso 1 1 calc R U . . .
H63B H 0.2833 0.3164 0.4120 0.076 Uiso 1 1 calc R U . . .
H63C H 0.2834 0.3853 0.4405 0.076 Uiso 1 1 calc R U . . .
C62 C 0.4829(4) 0.4128(3) 0.4583(2) 0.0515(15) Uani 1 1 d . . . . .
H62A H 0.4433 0.4536 0.4559 0.077 Uiso 1 1 calc R U . . .
H62B H 0.5518 0.4211 0.4499 0.077 Uiso 1 1 calc R U . . .
H62C H 0.4902 0.3955 0.4934 0.077 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
N1 Nd1 N4 144.20(13) . . ?
N2 Nd1 N1 55.09(12) . . ?
N2 Nd1 N3 110.99(14) . . ?
N2 Nd1 N4 103.30(13) . . ?
N2 Nd1 N5 102.42(14) . . ?
N2 Nd1 N6 142.69(14) . . ?
N3 Nd1 N1 102.60(12) . . ?
N3 Nd1 N4 55.10(11) . . ?
N3 Nd1 N5 142.29(13) . . ?
N3 Nd1 N6 101.83(12) . . ?
N5 Nd1 N1 110.78(13) . . ?
N5 Nd1 N4 101.17(13) . . ?
N5 Nd1 N6 55.34(12) . . ?
N6 Nd1 N1 101.49(13) . . ?
N6 Nd1 N4 109.93(14) . . ?
C1 N1 Nd1 91.2(3) . . ?
C1 N1 C2 115.0(4) . . ?
C2 N1 Nd1 153.8(3) . . ?
C1 N2 Nd1 92.4(3) . . ?
C1 N2 C14 115.4(4) . . ?
C14 N2 Nd1 152.1(3) . . ?
C26 N3 Nd1 92.0(3) . . ?
C26 N3 C27 114.6(4) . . ?
C27 N3 Nd1 153.4(3) . . ?
C26 N4 Nd1 91.3(3) . . ?
C26 N4 C39 114.5(3) . . ?
C39 N4 Nd1 154.2(3) . . ?
C51 N5 Nd1 91.0(3) . . ?
C51 N5 C52 115.0(4) . . ?
C52 N5 Nd1 154.1(3) . . ?
C51 N6 Nd1 90.7(3) . . ?
C51 N6 C64 115.4(4) . . ?
C64 N6 Nd1 153.9(3) . . ?
N1 C1 H1 119.4 . . ?
N2 C1 N1 121.3(5) . . ?
N2 C1 H1 119.4 . . ?
C3 C2 N1 121.5(4) . . ?
C7 C2 N1 118.4(4) . . ?
C7 C2 C3 120.0(4) . . ?
C2 C3 C11 123.5(4) . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 C11 117.9(4) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(5) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C8 120.8(4) . . ?
C6 C7 C2 118.6(4) . . ?
C6 C7 C8 120.4(4) . . ?
C7 C8 H8 107.5 . . ?
C7 C8 C9 114.4(4) . . ?
C7 C8 C10 110.9(4) . . ?
C9 C8 H8 107.5 . . ?
C10 C8 H8 107.5 . . ?
C10 C8 C9 108.8(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11 108.1 . . ?
C3 C11 C12 111.5(6) . . ?
C3 C11 C13 112.6(4) . . ?
C12 C11 H11 108.1 . . ?
C13 C11 H11 108.1 . . ?
C13 C11 C12 108.3(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C23 123.7(3) . . ?
C16 C15 C23 116.3(3) . . ?
C15 C14 N2 122.5(3) . . ?
C15 C14 C19 120.0 . . ?
C19 C14 N2 117.5(3) . . ?
C14 C19 C20 121.8(3) . . ?
C18 C19 C14 120.0 . . ?
C18 C19 C20 118.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C19 C20 H20 107.1 . . ?
C19 C20 C21 115.7(6) . . ?
C21 C20 H20 107.1 . . ?
C22 C20 C19 111.3(6) . . ?
C22 C20 H20 107.1 . . ?
C22 C20 C21 108.1(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23 108.0 . . ?
C15 C23 C24 112.2(6) . . ?
C15 C23 C25 113.7(5) . . ?
C24 C23 H23 108.0 . . ?
C24 C23 C25 106.8(6) . . ?
C25 C23 H23 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26 119.2 . . ?
N4 C26 N3 121.6(4) . . ?
N4 C26 H26 119.2 . . ?
C29 C28 C36 118.0(4) . . ?
C27 C28 C29 118.1(4) . . ?
C27 C28 C36 123.9(4) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(5) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.7(5) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C27 118.6(4) . . ?
C31 C32 C33 120.2(4) . . ?
C27 C32 C33 121.2(4) . . ?
C28 C27 N3 121.6(4) . . ?
C28 C27 C32 120.5(4) . . ?
C32 C27 N3 118.0(4) . . ?
C28 C36 H36 108.1 . . ?
C28 C36 C38 111.9(5) . . ?
C38 C36 H36 108.1 . . ?
C37 C36 C28 111.8(5) . . ?
C37 C36 H36 108.1 . . ?
C37 C36 C38 108.8(5) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C33 H33 108.0 . . ?
C32 C33 C34 114.0(4) . . ?
C32 C33 C35 109.6(4) . . ?
C34 C33 H33 108.0 . . ?
C34 C33 C35 109.1(4) . . ?
C35 C33 H33 108.0 . . ?
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 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C40 C39 N4 122.8(4) . . ?
C40 C39 C44 120.8(4) . . ?
C44 C39 N4 116.1(4) . . ?
C39 C40 C41 118.8(5) . . ?
C39 C40 C48 123.9(4) . . ?
C41 C40 C48 117.2(5) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.5(5) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.5(5) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.7(5) . . ?
C44 C43 H43 119.1 . . ?
C39 C44 C45 122.3(4) . . ?
C43 C44 C39 117.6(4) . . ?
C43 C44 C45 120.0(4) . . ?
C44 C45 H45 107.6 . . ?
C44 C45 C47 110.8(4) . . ?
C44 C45 C46 113.7(4) . . ?
C47 C45 H45 107.6 . . ?
C47 C45 C46 109.5(4) . . ?
C46 C45 H45 107.6 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C48 H48 108.0 . . ?
C40 C48 C49 112.0(5) . . ?
C40 C48 C50 113.1(5) . . ?
C49 C48 H48 108.0 . . ?
C50 C48 H48 108.0 . . ?
C50 C48 C49 107.6(5) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C51 N6 123.0(4) . . ?
N5 C51 H51 118.5 . . ?
N6 C51 H51 118.5 . . ?
C65 C64 N6 121.2(4) . . ?
C65 C64 C69 120.1(4) . . ?
C69 C64 N6 118.7(4) . . ?
C64 C65 C66 118.6(5) . . ?
C64 C65 C73 124.6(5) . . ?
C66 C65 C73 116.8(5) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.7(6) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.1(5) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.3(5) . . ?
C69 C68 H68 119.4 . . ?
C64 C69 C70 120.6(4) . . ?
C68 C69 C64 119.2(5) . . ?
C68 C69 C70 120.1(5) . . ?
C69 C70 H70 107.8 . . ?
C71 C70 C69 110.8(4) . . ?
C71 C70 H70 107.8 . . ?
C71 C70 C72 108.5(5) . . ?
C72 C70 C69 113.8(4) . . ?
C72 C70 H70 107.8 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C65 C73 H73 107.9 . . ?
C65 C73 C75 112.2(5) . . ?
C65 C73 C74 113.5(5) . . ?
C75 C73 H73 107.9 . . ?
C74 C73 H73 107.9 . . ?
C74 C73 C75 107.1(5) . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C56 C57 C52 120.0 . . ?
C56 C57 C58 116.4(3) . . ?
C52 C57 C58 123.5(3) . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 C61 118.5(3) . . ?
C52 C53 C61 121.4(3) . . ?
C57 C52 N5 121.0(3) . . ?
C53 C52 N5 118.8(3) . . ?
C53 C52 C57 120.0 . . ?
C57 C58 H58 107.6 . . ?
C57 C58 C59 111.2(6) . . ?
C59 C58 H58 107.6 . . ?
C60 C58 C57 113.9(6) . . ?
C60 C58 H58 107.6 . . ?
C60 C58 C59 108.7(6) . . ?
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 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C53 C61 H61 107.8 . . ?
C53 C61 C63 114.1(4) . . ?
C53 C61 C62 110.4(4) . . ?
C63 C61 H61 107.8 . . ?
C62 C61 H61 107.8 . . ?
C62 C61 C63 108.7(5) . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 N1 2.507(4) . ?
Nd1 N2 2.481(4) . ?
Nd1 N3 2.485(3) . ?
Nd1 N4 2.508(3) . ?
Nd1 N5 2.494(4) . ?
Nd1 N6 2.495(4) . ?
N1 C1 1.325(5) . ?
N1 C2 1.430(5) . ?
N2 C1 1.322(6) . ?
N2 C14 1.438(5) . ?
N3 C26 1.329(5) . ?
N3 C27 1.441(5) . ?
N4 C26 1.316(5) . ?
N4 C39 1.449(5) . ?
N5 C51 1.312(6) . ?
N5 C52 1.435(4) . ?
N6 C51 1.324(5) . ?
N6 C64 1.431(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.416(6) . ?
C2 C7 1.415(6) . ?
C3 C4 1.391(6) . ?
C3 C11 1.523(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(6) . ?
C7 C8 1.500(6) . ?
C8 H8 1.0000 . ?
C8 C9 1.535(6) . ?
C8 C10 1.524(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.542(9) . ?
C11 C13 1.529(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C14 1.3900 . ?
C15 C16 1.3900 . ?
C15 C23 1.524(8) . ?
C14 C19 1.3900 . ?
C19 C18 1.3900 . ?
C19 C20 1.528(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.536(8) . ?
C20 C22 1.522(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.540(8) . ?
C23 C25 1.541(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C28 C29 1.405(7) . ?
C28 C27 1.402(6) . ?
C28 C36 1.525(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(6) . ?
C32 C27 1.413(6) . ?
C32 C33 1.511(6) . ?
C36 H36 1.0000 . ?
C36 C38 1.534(8) . ?
C36 C37 1.519(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.522(7) . ?
C33 C35 1.527(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C39 C40 1.391(7) . ?
C39 C44 1.422(6) . ?
C40 C41 1.394(7) . ?
C40 C48 1.520(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(6) . ?
C44 C45 1.510(7) . ?
C45 H45 1.0000 . ?
C45 C47 1.516(7) . ?
C45 C46 1.527(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.548(8) . ?
C48 C50 1.523(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 0.9500 . ?
C64 C65 1.401(7) . ?
C64 C69 1.403(7) . ?
C65 C66 1.405(7) . ?
C65 C73 1.517(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.380(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.365(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.386(7) . ?
C69 C70 1.530(7) . ?
C70 H70 1.0000 . ?
C70 C71 1.521(7) . ?
C70 C72 1.526(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 1.0000 . ?
C73 C75 1.552(8) . ?
C73 C74 1.520(9) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C57 C56 1.3900 . ?
C57 C52 1.3900 . ?
C57 C58 1.543(6) . ?
C56 H56 0.9500 . ?
C56 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 C52 1.3900 . ?
C53 C61 1.521(5) . ?
C58 H58 1.0000 . ?
C58 C59 1.546(12) . ?
C58 C60 1.527(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C63 1.530(7) . ?
C61 C62 1.524(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 N1 C1 N2 0.3(5) . . . . ?
Nd1 N1 C2 C3 -118.2(6) . . . . ?
Nd1 N1 C2 C7 60.5(8) . . . . ?
Nd1 N2 C1 N1 -0.3(5) . . . . ?
Nd1 N2 C14 C15 -117.0(7) . . . . ?
Nd1 N2 C14 C19 63.8(8) . . . . ?
Nd1 N3 C26 N4 -0.2(4) . . . . ?
Nd1 N3 C27 C28 -115.7(6) . . . . ?
Nd1 N3 C27 C32 65.6(8) . . . . ?
Nd1 N4 C26 N3 0.2(4) . . . . ?
Nd1 N4 C39 C40 -122.3(6) . . . . ?
Nd1 N4 C39 C44 63.1(9) . . . . ?
Nd1 N5 C51 N6 1.0(5) . . . . ?
Nd1 N5 C52 C57 -120.1(6) . . . . ?
Nd1 N5 C52 C53 64.6(8) . . . . ?
Nd1 N6 C51 N5 -1.0(5) . . . . ?
Nd1 N6 C64 C65 -117.4(7) . . . . ?
Nd1 N6 C64 C69 64.0(9) . . . . ?
N1 C2 C3 C4 -178.4(4) . . . . ?
N1 C2 C3 C11 1.1(8) . . . . ?
N1 C2 C7 C6 179.2(4) . . . . ?
N1 C2 C7 C8 4.6(6) . . . . ?
N2 C14 C19 C18 179.3(3) . . . . ?
N2 C14 C19 C20 2.3(4) . . . . ?
N4 C39 C40 C41 -173.1(5) . . . . ?
N4 C39 C40 C48 8.1(8) . . . . ?
N4 C39 C44 C43 174.3(4) . . . . ?
N4 C39 C44 C45 -2.7(7) . . . . ?
N6 C64 C65 C66 -176.9(5) . . . . ?
N6 C64 C65 C73 2.2(8) . . . . ?
N6 C64 C69 C68 177.0(5) . . . . ?
N6 C64 C69 C70 0.2(7) . . . . ?
C1 N1 C2 C3 60.7(6) . . . . ?
C1 N1 C2 C7 -120.6(5) . . . . ?
C1 N2 C14 C15 60.4(5) . . . . ?
C1 N2 C14 C19 -118.9(4) . . . . ?
C2 N1 C1 N2 -179.3(5) . . . . ?
C2 C3 C4 C5 -2.1(8) . . . . ?
C2 C3 C11 C12 -105.5(6) . . . . ?
C2 C3 C11 C13 132.5(6) . . . . ?
C2 C7 C8 C9 -158.4(4) . . . . ?
C2 C7 C8 C10 78.2(5) . . . . ?
C3 C2 C7 C6 -2.0(7) . . . . ?
C3 C2 C7 C8 -176.6(4) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C4 C3 C11 C12 74.1(6) . . . . ?
C4 C3 C11 C13 -47.9(7) . . . . ?
C4 C5 C6 C7 0.4(8) . . . . ?
C5 C6 C7 C2 0.3(7) . . . . ?
C5 C6 C7 C8 175.0(5) . . . . ?
C6 C7 C8 C9 27.1(6) . . . . ?
C6 C7 C8 C10 -96.3(5) . . . . ?
C7 C2 C3 C4 2.9(7) . . . . ?
C7 C2 C3 C11 -177.6(5) . . . . ?
C11 C3 C4 C5 178.3(5) . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C15 C14 C19 C20 -177.0(4) . . . . ?
C14 N2 C1 N1 -179.0(4) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C23 C24 -108.2(5) . . . . ?
C14 C15 C23 C25 130.4(4) . . . . ?
C14 C19 C18 C17 0.0 . . . . ?
C14 C19 C20 C21 -157.6(4) . . . . ?
C14 C19 C20 C22 78.5(5) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C19 C20 C21 25.4(6) . . . . ?
C18 C19 C20 C22 -98.5(5) . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C16 C15 C14 N2 -179.3(4) . . . . ?
C16 C15 C14 C19 0.0 . . . . ?
C16 C15 C23 C24 73.3(5) . . . . ?
C16 C15 C23 C25 -48.0(6) . . . . ?
C20 C19 C18 C17 177.1(4) . . . . ?
C23 C15 C14 N2 2.3(5) . . . . ?
C23 C15 C14 C19 -178.4(4) . . . . ?
C23 C15 C16 C17 178.5(4) . . . . ?
C26 N3 C27 C28 61.2(5) . . . . ?
C26 N3 C27 C32 -117.5(4) . . . . ?
C26 N4 C39 C40 56.1(6) . . . . ?
C26 N4 C39 C44 -118.6(5) . . . . ?
C28 C29 C30 C31 0.2(8) . . . . ?
C29 C28 C27 N3 -177.4(4) . . . . ?
C29 C28 C27 C32 1.3(7) . . . . ?
C29 C28 C36 C38 74.0(6) . . . . ?
C29 C28 C36 C37 -48.4(6) . . . . ?
C29 C30 C31 C32 0.8(8) . . . . ?
C30 C31 C32 C27 -0.7(7) . . . . ?
C30 C31 C32 C33 176.6(5) . . . . ?
C31 C32 C27 N3 178.4(4) . . . . ?
C31 C32 C27 C28 -0.3(7) . . . . ?
C31 C32 C33 C34 27.0(7) . . . . ?
C31 C32 C33 C35 -95.6(5) . . . . ?
C27 N3 C26 N4 -178.8(4) . . . . ?
C27 C28 C29 C30 -1.2(7) . . . . ?
C27 C28 C36 C38 -105.7(5) . . . . ?
C27 C28 C36 C37 132.0(5) . . . . ?
C27 C32 C33 C34 -155.8(5) . . . . ?
C27 C32 C33 C35 81.7(5) . . . . ?
C36 C28 C29 C30 179.1(5) . . . . ?
C36 C28 C27 N3 2.2(7) . . . . ?
C36 C28 C27 C32 -179.1(4) . . . . ?
C33 C32 C27 N3 1.1(6) . . . . ?
C33 C32 C27 C28 -177.6(4) . . . . ?
C39 N4 C26 N3 -179.1(4) . . . . ?
C39 C40 C41 C42 -1.2(9) . . . . ?
C39 C40 C48 C49 -108.6(6) . . . . ?
C39 C40 C48 C50 129.6(6) . . . . ?
C39 C44 C45 C47 78.5(6) . . . . ?
C39 C44 C45 C46 -157.7(5) . . . . ?
C40 C39 C44 C43 -0.5(7) . . . . ?
C40 C39 C44 C45 -177.5(5) . . . . ?
C40 C41 C42 C43 0.3(10) . . . . ?
C41 C40 C48 C49 72.7(7) . . . . ?
C41 C40 C48 C50 -49.1(7) . . . . ?
C41 C42 C43 C44 0.5(10) . . . . ?
C42 C43 C44 C39 -0.4(8) . . . . ?
C42 C43 C44 C45 176.7(5) . . . . ?
C43 C44 C45 C47 -98.4(6) . . . . ?
C43 C44 C45 C46 25.3(7) . . . . ?
C44 C39 C40 C41 1.3(8) . . . . ?
C44 C39 C40 C48 -177.5(5) . . . . ?
C48 C40 C41 C42 177.6(6) . . . . ?
C51 N5 C52 C57 59.7(6) . . . . ?
C51 N5 C52 C53 -115.6(4) . . . . ?
C51 N6 C64 C65 57.3(7) . . . . ?
C51 N6 C64 C69 -121.3(5) . . . . ?
C64 N6 C51 N5 -178.6(5) . . . . ?
C64 C65 C66 C67 -0.2(9) . . . . ?
C64 C65 C73 C75 -110.4(6) . . . . ?
C64 C65 C73 C74 127.9(6) . . . . ?
C64 C69 C70 C71 77.5(6) . . . . ?
C64 C69 C70 C72 -159.9(5) . . . . ?
C65 C64 C69 C68 -1.6(8) . . . . ?
C65 C64 C69 C70 -178.4(5) . . . . ?
C65 C66 C67 C68 -1.2(10) . . . . ?
C66 C65 C73 C75 68.8(7) . . . . ?
C66 C65 C73 C74 -52.9(7) . . . . ?
C66 C67 C68 C69 1.2(10) . . . . ?
C67 C68 C69 C64 0.2(9) . . . . ?
C67 C68 C69 C70 176.9(5) . . . . ?
C68 C69 C70 C71 -99.3(6) . . . . ?
C68 C69 C70 C72 23.3(7) . . . . ?
C69 C64 C65 C66 1.6(8) . . . . ?
C69 C64 C65 C73 -179.3(5) . . . . ?
C73 C65 C66 C67 -179.4(6) . . . . ?
C57 C56 C55 C54 0.0 . . . . ?
C56 C57 C52 N5 -175.3(5) . . . . ?
C56 C57 C52 C53 0.0 . . . . ?
C56 C57 C58 C59 78.8(6) . . . . ?
C56 C57 C58 C60 -44.3(8) . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C55 C54 C53 C61 177.0(5) . . . . ?
C54 C53 C52 N5 175.4(5) . . . . ?
C54 C53 C52 C57 0.0 . . . . ?
C54 C53 C61 C63 33.4(6) . . . . ?
C54 C53 C61 C62 -89.2(5) . . . . ?
C52 N5 C51 N6 -179.0(4) . . . . ?
C52 C57 C56 C55 0.0 . . . . ?
C52 C57 C58 C59 -104.1(6) . . . . ?
C52 C57 C58 C60 132.7(6) . . . . ?
C52 C53 C61 C63 -149.7(4) . . . . ?
C52 C53 C61 C62 87.7(5) . . . . ?
C58 C57 C56 C55 177.2(6) . . . . ?
C58 C57 C52 N5 7.8(7) . . . . ?
C58 C57 C52 C53 -176.9(6) . . . . ?
C61 C53 C52 N5 -1.5(5) . . . . ?
C61 C53 C52 C57 -176.9(5) . . . . ?
