#------------------------------------------------------------------------------
#$Date: 2020-04-10 02:00:38 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134655.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_4134655
loop_
_publ_author_name
'Chen, Xu-Lang'
'Shen, Yun-Jia'
'Gao, Chao'
'Yang, Jian'
'Sun, Xin'
'Zhang, Xin'
'Yang, Yu-Dong'
'Wei, Gong-Ping'
'Xiang, Jun-Feng'
'Sessler, Jonathan L.'
'Gong, Han-Yuan'
_publ_section_title
;
 Regulating the Structures of Self-Assembled Mechanically Interlocked
 Moleculecular Constructs via Dianion Precursor Substituent Effects.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13473
_journal_year                    2020
_chemical_formula_sum            'C90 H102 N14 Nd2 O44'
_chemical_formula_weight         2372.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                98.74(3)
_cell_angle_beta                 101.75(3)
_cell_angle_gamma                90.05(3)
_cell_formula_units_Z            1
_cell_length_a                   13.505(3)
_cell_length_b                   13.637(3)
_cell_length_c                   13.752(3)
_cell_measurement_reflns_used    8294
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.512
_cell_volume                     2449.5(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_unetI/netI     0.2074
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20004
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.512
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7172
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       prism
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         8294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0952
_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)+(0.0500P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.2227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5263
_reflns_number_total             8294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13473_si_018.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2449.4(9)
_cod_database_code               4134655
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.26264(5) 0.75971(6) 0.25332(6) 0.0235(2) Uani 1 1 d . . . . .
O1 O 0.1632(7) 0.7924(7) 0.0728(7) 0.038(2) Uani 1 1 d . . . . .
O1W O 0.3939(6) 0.7838(6) 0.1512(6) 0.029(2) Uani 1 1 d . . . . .
O2 O 0.1809(7) 0.9116(7) 0.2017(7) 0.046(3) Uani 1 1 d . . . . .
O2W O 0.3821(8) 0.8901(9) 0.3531(10) 0.080(4) Uani 1 1 d . . . . .
O3 O 0.0694(10) 1.0633(8) 0.2033(7) 0.081(5) Uani 1 1 d . . . . .
H3B H 0.111275 1.026170 0.228822 0.122 Uiso 1 1 calc R U . . .
O3W O 0.0915(5) 0.6871(7) 0.2281(6) 0.032(2) Uani 1 1 d . . . . .
O10 O 0.1040(6) 0.5225(6) 0.1001(7) 0.031(2) Uani 1 1 d . . . . .
O11 O 0.2566(6) 0.6007(6) 0.1390(6) 0.027(2) Uani 1 1 d . . . . .
O12 O 0.3977(6) 0.5348(7) 0.0491(7) 0.038(2) Uani 1 1 d . . . . .
H12C H 0.371796 0.569822 0.090379 0.057 Uiso 1 1 calc R U . . .
O13 O 0.4107(6) 0.2563(6) -0.2370(6) 0.030(2) Uani 1 1 d . . . . .
O14 O 0.2464(6) 0.2156(7) -0.3031(7) 0.035(2) Uani 1 1 d . . . . .
O15 O 0.1102(6) 0.2798(7) -0.2123(7) 0.037(2) Uani 1 1 d . . . . .
H15B H 0.136257 0.246825 -0.254810 0.055 Uiso 1 1 calc R U . . .
O4 O 0.2594(7) 0.9970(7) 0.4528(8) 0.045(3) Uani 1 1 d . . . . .
O5 O 0.1875(6) 0.8463(7) 0.3922(6) 0.033(2) Uani 1 1 d . . . . .
O6 O 0.0052(6) 0.8061(6) 0.4095(7) 0.035(2) Uani 1 1 d . . . . .
H6B H 0.060061 0.795222 0.393876 0.053 Uiso 1 1 calc R U . . .
O7 O 0.2888(6) 0.6462(6) 0.3881(6) 0.031(2) Uani 1 1 d . . . . .
O8 O 0.4166(6) 0.6687(7) 0.3160(6) 0.032(2) Uani 1 1 d . . . . .
O9 O 0.5790(6) 0.5700(6) 0.3514(7) 0.035(2) Uani 1 1 d . . . . .
H9B H 0.540126 0.607714 0.322736 0.052 Uiso 1 1 calc R U . . .
N1 N 0.3569(8) 0.6477(8) 0.8569(8) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.2071(7) 0.5872(8) 0.7811(8) 0.030(3) Uani 1 1 d . . . . .
N3 N 0.1622(8) 0.4649(8) 0.6429(9) 0.035(3) Uani 1 1 d . . . . .
N4 N 0.1308(9) 0.3445(8) 0.5019(8) 0.038(3) Uani 1 1 d . . . . .
N5 N 0.2404(10) 0.2600(9) 0.4287(11) 0.050(4) Uani 1 1 d . . . . .
C1 C 0.3045(9) 0.5791(11) 0.7812(10) 0.033(3) Uani 1 1 d . . . . .
H1A H 0.332563 0.534246 0.737186 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2868(10) 0.6945(11) 0.9059(11) 0.043(4) Uani 1 1 d . . . . .
H2A H 0.301032 0.744159 0.961662 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1953(11) 0.6570(10) 0.8603(10) 0.041(4) Uani 1 1 d . . . . .
H3A H 0.134449 0.674900 0.878738 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1294(10) 0.5258(10) 0.7109(10) 0.032(3) Uani 1 1 d . . . . .
C5 C 0.0285(10) 0.5365(12) 0.7198(11) 0.043(4) Uani 1 1 d . . . . .
H5A H 0.008977 0.581135 0.770032 0.052 Uiso 1 1 calc R U . . .
C6 C -0.0415(10) 0.4735(11) 0.6457(12) 0.042(4) Uani 1 1 d . . . . .
H6A H -0.109812 0.474829 0.647931 0.050 Uiso 1 1 calc R U . . .
C7 C -0.0108(11) 0.4119(12) 0.5721(12) 0.051(4) Uani 1 1 d . . . . .
H7A H -0.056789 0.373161 0.521166 0.061 Uiso 1 1 calc R U . . .
C8 C 0.0912(11) 0.4088(10) 0.5758(10) 0.035(3) Uani 1 1 d . . . . .
C9 C 0.2276(12) 0.3226(12) 0.5103(13) 0.051(4) Uani 1 1 d . . . . .
H9A H 0.279011 0.346905 0.564697 0.061 Uiso 1 1 calc R U . . .
C10 C 0.0770(12) 0.2876(11) 0.4109(10) 0.046(4) Uani 1 1 d . . . . .
H10A H 0.007316 0.283715 0.387384 0.055 Uiso 1 1 calc R U . . .
C11 C 0.1460(13) 0.2415(11) 0.3666(12) 0.049(4) Uani 1 1 d . . . . .
H11A H 0.132879 0.202560 0.303429 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3350(13) 0.2142(14) 0.4158(14) 0.070(6) Uani 1 1 d . . . . .
H12A H 0.323555 0.142722 0.400661 0.084 Uiso 1 1 calc R U . . .
H12B H 0.383903 0.228708 0.478764 0.084 Uiso 1 1 calc R U . . .
C13 C 0.3809(12) 0.2492(12) 0.3309(12) 0.050(4) Uani 1 1 d . . . . .
C14 C 0.3610(11) 0.3394(10) 0.2990(11) 0.042(4) Uani 1 1 d . . . . .
H14A H 0.313459 0.379644 0.323992 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4113(11) 0.3712(11) 0.2298(11) 0.047(4) Uani 1 1 d . . . . .
H15A H 0.398623 0.432870 0.209770 0.056 Uiso 1 1 calc R U . . .
C16 C 0.4814(10) 0.3087(12) 0.1905(10) 0.038(4) Uani 1 1 d . . . . .
C17 C 0.4999(12) 0.2194(12) 0.2206(12) 0.050(4) Uani 1 1 d . . . . .
H17A H 0.545187 0.177373 0.193964 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4509(12) 0.1913(12) 0.2915(12) 0.051(4) Uani 1 1 d . . . . .
H18A H 0.465804 0.130706 0.313338 0.062 Uiso 1 1 calc R U . . .
C19 C 0.4676(9) 0.6597(11) 0.8890(11) 0.042(4) Uani 1 1 d . . . . .
H19A H 0.494866 0.597239 0.906054 0.050 Uiso 1 1 calc R U . . .
H19B H 0.483735 0.708875 0.949261 0.050 Uiso 1 1 calc R U . . .
C20 C 0.1410(10) 0.8740(11) 0.1103(10) 0.033(3) Uani 1 1 d . . . . .
C21 C 0.0680(9) 0.9412(10) 0.0532(10) 0.029(3) Uani 1 1 d . . . . .
C22 C 0.0324(10) 0.9094(10) -0.0483(9) 0.039(4) Uani 1 1 d . . . . .
H22A H 0.052548 0.850166 -0.080506 0.047 Uiso 1 1 calc R U . . .
C23 C 0.0375(11) 1.0277(10) 0.1020(10) 0.039(4) Uani 1 1 d . . . . .
C24 C 0.1873(10) 0.9366(10) 0.4372(10) 0.029(3) Uani 1 1 d . . . . .
C25 C 0.0900(9) 0.9687(10) 0.4707(9) 0.028(3) Uani 1 1 d . . . . .
C26 C 0.0836(10) 1.0631(10) 0.5167(10) 0.034(3) Uani 1 1 d . . . . .
H26A H 0.139805 1.106040 0.528137 0.041 Uiso 1 1 calc R U . . .
C27 C 0.0039(9) 0.9014(10) 0.4523(9) 0.028(3) Uani 1 1 d . . . . .
C28 C 0.3770(9) 0.6320(10) 0.3807(10) 0.031(3) Uani 1 1 d . . . . .
C29 C 0.4417(9) 0.5629(10) 0.4408(8) 0.025(3) Uani 1 1 d . . . . .
C30 C 0.4080(9) 0.5272(9) 0.5174(9) 0.024(3) Uani 1 1 d . . . . .
H30B H 0.345864 0.547764 0.530798 0.029 Uiso 1 1 calc R U . . .
C31 C 0.5382(9) 0.5378(10) 0.4240(10) 0.029(3) Uani 1 1 d . . . . .
C32 C 0.1906(10) 0.5350(10) 0.0835(10) 0.031(3) Uani 1 1 d . . . . .
C33 C 0.2254(8) 0.4684(9) -0.0014(9) 0.025(3) Uani 1 1 d . . . . .
C34 C 0.3245(9) 0.4681(9) -0.0136(10) 0.027(3) Uani 1 1 d . . . . .
C35 C 0.3529(9) 0.4037(9) -0.0874(9) 0.028(3) Uani 1 1 d . . . . .
H35A H 0.420319 0.403903 -0.093077 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2836(9) 0.3367(9) -0.1554(10) 0.028(3) Uani 1 1 d . . . . .
C37 C 0.1815(9) 0.3391(10) -0.1469(10) 0.031(3) Uani 1 1 d . . . . .
C38 C 0.1542(9) 0.4064(9) -0.0702(10) 0.031(3) Uani 1 1 d . . . . .
H38A H 0.086571 0.409548 -0.065164 0.037 Uiso 1 1 calc R U . . .
C39 C 0.3162(10) 0.2673(11) -0.2345(10) 0.036(3) Uani 1 1 d . . . . .
C40 C 0.3308(13) 0.0176(14) 0.0743(13) 0.061(5) Uani 1 1 d . . . . .
H40A H 0.298730 0.016583 0.127979 0.073 Uiso 1 1 calc R U . . .
C41 C 0.3616(13) 0.1048(13) -0.0578(12) 0.064(5) Uani 1 1 d . . . . .
H41A H 0.338004 0.163393 -0.085018 0.096 Uiso 1 1 calc R U . . .
H41B H 0.433454 0.111308 -0.033030 0.096 Uiso 1 1 calc R U . . .
H41C H 0.346224 0.047973 -0.109525 0.096 Uiso 1 1 calc R U . . .
C42 C 0.2406(13) 0.1722(15) 0.0484(14) 0.084(7) Uani 1 1 d . . . . .
H42A H 0.237761 0.219358 0.002806 0.126 Uiso 1 1 calc R U . . .
H42B H 0.174310 0.143238 0.041939 0.126 Uiso 1 1 calc R U . . .
H42C H 0.264114 0.205195 0.116117 0.126 Uiso 1 1 calc R U . . .
C43 C 0.7734(14) 0.2293(15) 0.3804(13) 0.066(5) Uani 1 1 d . . . . .
H43A H 0.729203 0.240468 0.424439 0.080 Uiso 1 1 calc R U . . .
C44 C 0.6941(13) 0.0572(13) 0.3220(14) 0.078(6) Uani 1 1 d . . . . .
H44A H 0.702536 -0.001188 0.276095 0.116 Uiso 1 1 calc R U . . .
H44B H 0.703776 0.041261 0.388883 0.116 Uiso 1 1 calc R U . . .
H44C H 0.627207 0.081031 0.302953 0.116 Uiso 1 1 calc R U . . .
C45 C 0.8447(14) 0.1001(17) 0.2608(14) 0.095(8) Uani 1 1 d . . . . .
H45A H 0.826002 0.034279 0.225626 0.142 Uiso 1 1 calc R U . . .
H45B H 0.848490 0.144007 0.213279 0.142 Uiso 1 1 calc R U . . .
H45C H 0.909448 0.099402 0.305246 0.142 Uiso 1 1 calc R U . . .
O17 O 0.8309(10) 0.2949(10) 0.3781(9) 0.082(4) Uani 1 1 d . . . . .
N7 N 0.7691(11) 0.1344(10) 0.3191(11) 0.062(4) Uani 1 1 d . . . . .
O16 O 0.3876(8) -0.0525(8) 0.0573(9) 0.056(3) Uani 1 1 d . . . . .
N6 N 0.3117(9) 0.0924(9) 0.0242(9) 0.045(3) Uani 1 1 d . . . . .
O4W O 0.0180(8) 0.3268(8) 0.0756(8) 0.061(3) Uani 1 1 d . . . . .
O5W O 0.4200(7) 0.1062(8) 0.6052(9) 0.071(4) Uani 1 1 d . . . . .
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'
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'
O O 0.0106 0.0060 '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'
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
O2W Nd1 O3W 144.7(3) . . ?
O2W Nd1 O11 141.4(3) . . ?
O3W Nd1 O11 72.9(3) . . ?
O2W Nd1 O2 78.3(4) . . ?
O3W Nd1 O2 86.8(3) . . ?
O11 Nd1 O2 123.7(3) . . ?
O2W Nd1 O5 71.1(3) . . ?
O3W Nd1 O5 73.8(3) . . ?
O11 Nd1 O5 142.4(3) . . ?
O2 Nd1 O5 70.8(3) . . ?
O2W Nd1 O8 75.9(4) . . ?
O3W Nd1 O8 122.3(3) . . ?
O11 Nd1 O8 72.6(3) . . ?
O2 Nd1 O8 150.9(3) . . ?
O5 Nd1 O8 112.4(3) . . ?
O2W Nd1 O1W 73.2(3) . . ?
O3W Nd1 O1W 138.9(3) . . ?
O11 Nd1 O1W 75.9(3) . . ?
O2 Nd1 O1W 88.8(3) . . ?
O5 Nd1 O1W 141.6(3) . . ?
O8 Nd1 O1W 71.0(3) . . ?
O2W Nd1 O7 94.8(4) . . ?
O3W Nd1 O7 79.3(3) . . ?
O11 Nd1 O7 82.7(3) . . ?
O2 Nd1 O7 144.9(3) . . ?
O5 Nd1 O7 74.4(3) . . ?
O8 Nd1 O7 51.6(3) . . ?
O1W Nd1 O7 122.5(2) . . ?
O2W Nd1 O1 117.4(4) . . ?
O3W Nd1 O1 73.1(3) . . ?
O11 Nd1 O1 73.6(3) . . ?
O2 Nd1 O1 50.1(3) . . ?
O5 Nd1 O1 112.3(3) . . ?
O8 Nd1 O1 135.2(3) . . ?
O1W Nd1 O1 72.9(3) . . ?
O7 Nd1 O1 147.7(3) . . ?
O2W Nd1 C28 84.5(4) . . ?
O3W Nd1 C28 101.0(3) . . ?
O11 Nd1 C28 77.1(3) . . ?
O2 Nd1 C28 159.2(4) . . ?
O5 Nd1 C28 92.6(3) . . ?
O8 Nd1 C28 26.4(3) . . ?
O1W Nd1 C28 97.4(3) . . ?
O7 Nd1 C28 25.2(3) . . ?
O1 Nd1 C28 150.6(3) . . ?
O2W Nd1 C20 100.1(4) . . ?
O3W Nd1 C20 76.5(3) . . ?
O11 Nd1 C20 97.9(4) . . ?
O2 Nd1 C20 25.8(3) . . ?
O5 Nd1 C20 90.9(3) . . ?
O8 Nd1 C20 152.8(3) . . ?
O1W Nd1 C20 82.0(3) . . ?
O7 Nd1 C20 154.4(3) . . ?
O1 Nd1 C20 24.5(3) . . ?
C28 Nd1 C20 174.9(4) . . ?
C20 O1 Nd1 89.9(8) . . ?
C20 O2 Nd1 97.3(8) . . ?
C23 O3 H3B 109.5 . . ?
C32 O11 Nd1 139.7(7) . . ?
C34 O12 H12C 109.5 . . ?
C37 O15 H15B 109.5 . . ?
C24 O5 Nd1 135.7(8) . . ?
C27 O6 H6B 109.5 . . ?
C28 O7 Nd1 92.2(8) . . ?
C28 O8 Nd1 94.0(7) . . ?
C31 O9 H9B 109.5 . . ?
C1 N1 C2 106.6(11) . . ?
C1 N1 C19 126.7(11) . . ?
C2 N1 C19 126.2(12) . . ?
C1 N2 C3 109.1(12) . . ?
C1 N2 C4 123.4(11) . . ?
C3 N2 C4 127.5(11) . . ?
C4 N3 C8 115.5(12) . . ?
C9 N4 C10 107.0(13) . . ?
C9 N4 C8 124.5(14) . . ?
C10 N4 C8 128.3(13) . . ?
C9 N5 C11 106.8(13) . . ?
C9 N5 C12 125.1(16) . . ?
C11 N5 C12 127.8(15) . . ?
N2 C1 N1 108.3(12) . . ?
N2 C1 H1A 125.8 . . ?
N1 C1 H1A 125.8 . . ?
C3 C2 N1 108.6(13) . . ?
C3 C2 H2A 125.7 . . ?
N1 C2 H2A 125.7 . . ?
C2 C3 N2 107.3(13) . . ?
C2 C3 H3A 126.3 . . ?
N2 C3 H3A 126.3 . . ?
N3 C4 C5 126.2(14) . . ?
N3 C4 N2 114.6(11) . . ?
C5 C4 N2 119.3(13) . . ?
C4 C5 C6 114.4(14) . . ?
C4 C5 H5A 122.8 . . ?
C6 C5 H5A 122.8 . . ?
C7 C6 C5 121.2(13) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C6 C7 C8 116.9(15) . . ?
C6 C7 H7A 121.5 . . ?
C8 C7 H7A 121.5 . . ?
N3 C8 C7 125.8(14) . . ?
N3 C8 N4 113.3(12) . . ?
C7 C8 N4 120.9(14) . . ?
N4 C9 N5 110.0(15) . . ?
N4 C9 H9A 125.0 . . ?
N5 C9 H9A 125.0 . . ?
C11 C10 N4 106.4(14) . . ?
C11 C10 H10A 126.8 . . ?
N4 C10 H10A 126.8 . . ?
C10 C11 N5 109.5(14) . . ?
C10 C11 H11A 125.3 . . ?
N5 C11 H11A 125.3 . . ?
N5 C12 C13 114.1(14) . . ?
N5 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
N5 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C18 117.9(13) . . ?
C14 C13 C12 123.1(14) . . ?
C18 C13 C12 118.8(15) . . ?
C13 C14 C15 120.8(13) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C14 C15 C16 119.2(14) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C17 C16 C15 120.0(13) . . ?
C17 C16 C19 120.4(13) . 2_666 ?
C15 C16 C19 119.6(13) . 2_666 ?
C16 C17 C18 119.3(14) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C13 C18 C17 122.7(15) . . ?
C13 C18 H18A 118.6 . . ?
C17 C18 H18A 118.6 . . ?
N1 C19 C16 113.3(11) . 2_666 ?
N1 C19 H19A 108.9 . . ?
C16 C19 H19A 108.9 2_666 . ?
N1 C19 H19B 108.9 . . ?
C16 C19 H19B 108.9 2_666 . ?
H19A C19 H19B 107.7 . . ?
O1 C20 O2 121.7(13) . . ?
O1 C20 C21 123.6(13) . . ?
O2 C20 C21 114.7(12) . . ?
O1 C20 Nd1 65.6(7) . . ?
O2 C20 Nd1 56.9(7) . . ?
C21 C20 Nd1 168.7(10) . . ?
C23 C21 C22 122.0(12) . . ?
C23 C21 C20 120.9(12) . . ?
C22 C21 C20 117.0(12) . . ?
C21 C22 C23 117.1(12) . 2_575 ?
C21 C22 H22A 121.4 . . ?
C23 C22 H22A 121.4 2_575 . ?
C21 C23 O3 125.0(12) . . ?
C21 C23 C22 120.9(12) . 2_575 ?
O3 C23 C22 114.2(12) . 2_575 ?
O4 C24 O5 124.4(12) . . ?
O4 C24 C25 119.5(12) . . ?
O5 C24 C25 116.1(12) . . ?
C26 C25 C27 119.4(11) . . ?
C26 C25 C24 119.4(12) . . ?
C27 C25 C24 121.2(12) . . ?
C25 C26 C27 122.7(13) . 2_576 ?
C25 C26 H26A 118.7 . . ?
C27 C26 H26A 118.7 2_576 . ?
O6 C27 C26 119.2(12) . 2_576 ?
O6 C27 C25 122.9(11) . . ?
C26 C27 C25 117.9(11) 2_576 . ?
O7 C28 O8 122.1(12) . . ?
O7 C28 C29 121.4(12) . . ?
O8 C28 C29 116.3(11) . . ?
O7 C28 Nd1 62.6(7) . . ?
O8 C28 Nd1 59.5(6) . . ?
C29 C28 Nd1 175.3(9) . . ?
C30 C29 C31 118.8(11) . . ?
C30 C29 C28 119.7(11) . . ?
C31 C29 C28 121.4(11) . . ?
C29 C30 C31 123.8(11) . 2_666 ?
C29 C30 H30B 118.1 . . ?
C31 C30 H30B 118.1 2_666 . ?
O9 C31 C30 119.2(11) . 2_666 ?
O9 C31 C29 123.4(11) . . ?
C30 C31 C29 117.3(11) 2_666 . ?
O10 C32 O11 123.1(12) . . ?
O10 C32 C33 120.3(12) . . ?
O11 C32 C33 116.5(11) . . ?
C34 C33 C38 118.8(12) . . ?
C34 C33 C32 122.8(12) . . ?
C38 C33 C32 118.4(10) . . ?
C35 C34 C33 120.6(12) . . ?
C35 C34 O12 118.4(10) . . ?
C33 C34 O12 121.0(11) . . ?
C34 C35 C36 122.0(11) . . ?
C34 C35 H35A 119.0 . . ?
C36 C35 H35A 119.0 . . ?
C35 C36 C37 118.1(12) . . ?
C35 C36 C39 121.0(11) . . ?
C37 C36 C39 120.9(12) . . ?
O15 C37 C38 120.0(10) . . ?
O15 C37 C36 121.3(11) . . ?
C38 C37 C36 118.7(12) . . ?
C33 C38 C37 121.6(11) . . ?
C33 C38 H38A 119.2 . . ?
C37 C38 H38A 119.2 . . ?
O13 C39 O14 120.3(12) . . ?
O13 C39 C36 121.7(13) . . ?
O14 C39 C36 118.0(11) . . ?
O16 C40 N6 126.6(16) . . ?
O16 C40 H40A 116.7 . . ?
N6 C40 H40A 116.7 . . ?
N6 C41 H41A 109.5 . . ?
N6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N6 C42 H42A 109.5 . . ?
N6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O17 C43 N7 123.3(19) . . ?
O17 C43 H43A 118.4 . . ?
N7 C43 H43A 118.4 . . ?
N7 C44 H44A 109.5 . . ?
N7 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N7 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N7 C45 H45A 109.5 . . ?
N7 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N7 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 N7 C45 124.3(16) . . ?
C43 N7 C44 121.2(16) . . ?
C45 N7 C44 114.0(15) . . ?
C40 N6 C41 121.7(14) . . ?
C40 N6 C42 123.1(15) . . ?
C41 N6 C42 115.2(13) . . ?
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 O2W 2.450(11) . ?
Nd1 O3W 2.452(8) . ?
Nd1 O11 2.468(8) . ?
Nd1 O2 2.479(9) . ?
Nd1 O5 2.485(8) . ?
Nd1 O8 2.491(7) . ?
Nd1 O1W 2.525(8) . ?
Nd1 O7 2.562(8) . ?
Nd1 O1 2.672(9) . ?
Nd1 C28 2.883(13) . ?
Nd1 C20 2.935(13) . ?
O1 C20 1.218(15) . ?
O2 C20 1.289(16) . ?
O3 C23 1.382(16) . ?
O3 H3B 0.8200 . ?
O10 C32 1.253(14) . ?
O11 C32 1.300(15) . ?
O12 C34 1.401(14) . ?
O12 H12C 0.8200 . ?
O13 C39 1.292(14) . ?
O14 C39 1.309(15) . ?
O15 C37 1.346(14) . ?
O15 H15B 0.8200 . ?
O4 C24 1.237(15) . ?
O5 C24 1.293(15) . ?
O6 C27 1.344(14) . ?
O6 H6B 0.8200 . ?
O7 C28 1.229(14) . ?
O8 C28 1.287(14) . ?
O9 C31 1.360(14) . ?
O9 H9B 0.8200 . ?
N1 C1 1.365(16) . ?
N1 C2 1.374(16) . ?
N1 C19 1.472(15) . ?
N2 C1 1.319(14) . ?
N2 C3 1.369(16) . ?
N2 C4 1.440(16) . ?
N3 C4 1.302(16) . ?
N3 C8 1.334(17) . ?
N4 C9 1.327(17) . ?
N4 C10 1.424(17) . ?
N4 C8 1.428(17) . ?
N5 C9 1.343(19) . ?
N5 C11 1.381(19) . ?
N5 C12 1.454(18) . ?
C1 H1A 0.9300 . ?
C2 C3 1.330(19) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.398(17) . ?
C5 C6 1.42(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.35(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.368(19) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.323(19) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.562(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.38(2) . ?
C13 C18 1.375(19) . ?
C14 C15 1.394(19) . ?
C14 H14A 0.9300 . ?
C15 C16 1.409(18) . ?
C15 H15A 0.9300 . ?
C16 C17 1.352(19) . ?
C16 C19 1.519(18) 2_666 ?
C17 C18 1.383(19) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.527(17) . ?
C21 C23 1.374(17) . ?
C21 C22 1.381(17) . ?
C22 C23 1.442(17) 2_575 ?
C22 H22A 0.9300 . ?
C24 C25 1.522(16) . ?
C25 C26 1.357(17) . ?
C25 C27 1.437(17) . ?
C26 C27 1.399(16) 2_576 ?
C26 H26A 0.9300 . ?
C28 C29 1.510(17) . ?
C29 C30 1.381(16) . ?
C29 C31 1.403(16) . ?
C30 C31 1.394(16) 2_666 ?
C30 H30B 0.9300 . ?
C32 C33 1.520(17) . ?
C33 C34 1.382(15) . ?
C33 C38 1.386(17) . ?
C34 C35 1.355(16) . ?
C35 C36 1.403(17) . ?
C35 H35A 0.9300 . ?
C36 C37 1.408(16) . ?
C36 C39 1.468(17) . ?
C37 C38 1.399(16) . ?
C38 H38A 0.9300 . ?
C40 O16 1.250(19) . ?
C40 N6 1.314(19) . ?
C40 H40A 0.9300 . ?
C41 N6 1.457(18) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 N6 1.496(19) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 O17 1.193(19) . ?
C43 N7 1.43(2) . ?
C43 H43A 0.9300 . ?
C44 N7 1.47(2) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 N7 1.458(19) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 -3.5(15) . . . . ?
C4 N2 C1 N1 -179.9(11) . . . . ?
C2 N1 C1 N2 2.9(15) . . . . ?
C19 N1 C1 N2 175.0(12) . . . . ?
C1 N1 C2 C3 -1.2(16) . . . . ?
C19 N1 C2 C3 -173.3(13) . . . . ?
N1 C2 C3 N2 -0.9(16) . . . . ?
C1 N2 C3 C2 2.8(16) . . . . ?
C4 N2 C3 C2 179.0(13) . . . . ?
C8 N3 C4 C5 0(2) . . . . ?
C8 N3 C4 N2 -178.7(11) . . . . ?
C1 N2 C4 N3 -3.9(19) . . . . ?
C3 N2 C4 N3 -179.6(12) . . . . ?
C1 N2 C4 C5 176.8(12) . . . . ?
C3 N2 C4 C5 1(2) . . . . ?
N3 C4 C5 C6 0(2) . . . . ?
N2 C4 C5 C6 179.0(12) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C5 C6 C7 C8 4(2) . . . . ?
C4 N3 C8 C7 1(2) . . . . ?
C4 N3 C8 N4 179.0(11) . . . . ?
C6 C7 C8 N3 -3(2) . . . . ?
C6 C7 C8 N4 179.0(12) . . . . ?
C9 N4 C8 N3 15.9(18) . . . . ?
C10 N4 C8 N3 -168.5(13) . . . . ?
C9 N4 C8 C7 -166.3(13) . . . . ?
C10 N4 C8 C7 9(2) . . . . ?
C10 N4 C9 N5 3.4(16) . . . . ?
C8 N4 C9 N5 179.7(11) . . . . ?
C11 N5 C9 N4 -0.6(16) . . . . ?
C12 N5 C9 N4 -174.8(13) . . . . ?
C9 N4 C10 C11 -5.0(16) . . . . ?
C8 N4 C10 C11 178.8(13) . . . . ?
N4 C10 C11 N5 4.7(17) . . . . ?
C9 N5 C11 C10 -2.7(17) . . . . ?
C12 N5 C11 C10 171.3(14) . . . . ?
C9 N5 C12 C13 -113.7(18) . . . . ?
C11 N5 C12 C13 73(2) . . . . ?
N5 C12 C13 C14 25(2) . . . . ?
N5 C12 C13 C18 -160.5(16) . . . . ?
C18 C13 C14 C15 -1(2) . . . . ?
C12 C13 C14 C15 173.9(16) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C14 C15 C16 C19 176.8(13) . . . 2_666 ?
C15 C16 C17 C18 -1(2) . . . . ?
C19 C16 C17 C18 -178.5(14) 2_666 . . . ?
C14 C13 C18 C17 -1(3) . . . . ?
C12 C13 C18 C17 -176.0(16) . . . . ?
C16 C17 C18 C13 2(3) . . . . ?
C1 N1 C19 C16 65.2(18) . . . 2_666 ?
C2 N1 C19 C16 -124.2(14) . . . 2_666 ?
Nd1 O1 C20 O2 10.0(13) . . . . ?
Nd1 O1 C20 C21 -172.5(12) . . . . ?
Nd1 O2 C20 O1 -10.8(14) . . . . ?
Nd1 O2 C20 C21 171.4(9) . . . . ?
O1 C20 C21 C23 173.0(13) . . . . ?
O2 C20 C21 C23 -9.2(19) . . . . ?
Nd1 C20 C21 C23 31(5) . . . . ?
O1 C20 C21 C22 -5(2) . . . . ?
O2 C20 C21 C22 172.6(13) . . . . ?
Nd1 C20 C21 C22 -147(4) . . . . ?
C23 C21 C22 C23 1(2) . . . 2_575 ?
C20 C21 C22 C23 179.3(12) . . . 2_575 ?
C22 C21 C23 O3 179.4(14) . . . . ?
C20 C21 C23 O3 1(2) . . . . ?
C22 C21 C23 C22 -1(2) . . . 2_575 ?
C20 C21 C23 C22 -179.2(13) . . . 2_575 ?
Nd1 O5 C24 O4 -34(2) . . . . ?
Nd1 O5 C24 C25 144.7(9) . . . . ?
O4 C24 C25 C26 0.3(19) . . . . ?
O5 C24 C25 C26 -178.7(12) . . . . ?
O4 C24 C25 C27 178.8(12) . . . . ?
O5 C24 C25 C27 -0.1(18) . . . . ?
C27 C25 C26 C27 0(2) . . . 2_576 ?
C24 C25 C26 C27 178.7(12) . . . 2_576 ?
C26 C25 C27 O6 -178.3(12) . . . . ?
C24 C25 C27 O6 3.1(19) . . . . ?
C26 C25 C27 C26 0(2) . . . 2_576 ?
C24 C25 C27 C26 -178.6(12) . . . 2_576 ?
Nd1 O7 C28 O8 -2.9(14) . . . . ?
Nd1 O7 C28 C29 -177.3(11) . . . . ?
Nd1 O8 C28 O7 3.0(14) . . . . ?
Nd1 O8 C28 C29 177.7(10) . . . . ?
O7 C28 C29 C30 -11(2) . . . . ?
O8 C28 C29 C30 174.5(12) . . . . ?
O7 C28 C29 C31 172.5(13) . . . . ?
O8 C28 C29 C31 -2.2(19) . . . . ?
C31 C29 C30 C31 -4(2) . . . 2_666 ?
C28 C29 C30 C31 179.1(12) . . . 2_666 ?
C30 C29 C31 O9 -179.2(12) . . . . ?
C28 C29 C31 O9 -2(2) . . . . ?
C30 C29 C31 C30 4(2) . . . 2_666 ?
C28 C29 C31 C30 -179.4(12) . . . 2_666 ?
Nd1 O11 C32 O10 -25(2) . . . . ?
Nd1 O11 C32 C33 158.5(8) . . . . ?
O10 C32 C33 C34 -169.6(12) . . . . ?
O11 C32 C33 C34 7.2(18) . . . . ?
O10 C32 C33 C38 11.3(18) . . . . ?
O11 C32 C33 C38 -171.8(12) . . . . ?
C38 C33 C34 C35 -4(2) . . . . ?
C32 C33 C34 C35 176.5(11) . . . . ?
C38 C33 C34 O12 175.0(11) . . . . ?
C32 C33 C34 O12 -4.0(19) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
O12 C34 C35 C36 -177.9(12) . . . . ?
C34 C35 C36 C37 1.4(19) . . . . ?
C34 C35 C36 C39 -179.8(12) . . . . ?
C35 C36 C37 O15 177.2(12) . . . . ?
C39 C36 C37 O15 -2(2) . . . . ?
C35 C36 C37 C38 -1.3(19) . . . . ?
C39 C36 C37 C38 179.9(12) . . . . ?
C34 C33 C38 C37 5(2) . . . . ?
C32 C33 C38 C37 -176.4(11) . . . . ?
O15 C37 C38 C33 179.9(12) . . . . ?
C36 C37 C38 C33 -2(2) . . . . ?
C35 C36 C39 O13 9(2) . . . . ?
C37 C36 C39 O13 -172.3(12) . . . . ?
C35 C36 C39 O14 -171.6(12) . . . . ?
C37 C36 C39 O14 7.1(19) . . . . ?
O17 C43 N7 C45 12(3) . . . . ?
O17 C43 N7 C44 -177.6(16) . . . . ?
O16 C40 N6 C41 -3(3) . . . . ?
O16 C40 N6 C42 178.6(16) . . . . ?
