#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/81/7248168.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_7248168
loop_
_publ_author_name
'Gavrikov, Andrey V.'
'Ilyukhin, Andrey B.'
_publ_section_title
;
 Union is strength: π--π stacking interactions are capable of preventing
 solid-state racemization of tris-chelate complexes
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1677
_journal_page_last               1682
_journal_paper_doi               10.1039/D4CE00104D
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H24 Co N6, C12 H8 N7 Nd O15, 3(C2 H3 N)'
_chemical_formula_sum            'C54 H41 Co N16 Nd O15'
_chemical_formula_weight         1357.19
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2023-01-25T13:28:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5118(16)
_cell_length_b                   20.320(3)
_cell_length_c                   22.341(3)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.44
_cell_volume                     5680.0(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            109150
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.02
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 4664 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         13900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0400P)²+20.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                12653
_reflns_number_total             13900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00104d2.cif
_cod_data_source_block           CoNdPhen_3MeCN_296K
_cod_depositor_comments
;
Adding full bibliography for 7248144--7248174.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C216 H164 Co4 N64 Nd4 O60'
_cod_original_formula_weight         5428.78
_cod_original_formula_units_Z            1
_cod_database_code               7248168
_shelx_estimated_absorpt_t_min   0.716
_shelx_estimated_absorpt_t_max   0.822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.37908(3) 0.44462(2) 0.48058(2) 0.03306(9) Uani 1 1 d . . . . .
Co1 Co 0.75182(8) 0.52020(5) 0.74662(5) 0.0331(2) Uani 1 1 d . . . . .
O1 O 0.4600(4) 0.4593(3) 0.5877(2) 0.0434(13) Uani 1 1 d . . . . .
O2 O 0.3116(4) 0.4054(3) 0.5880(3) 0.0482(14) Uani 1 1 d . . . . .
O3 O 0.3952(6) 0.4229(4) 0.6717(3) 0.0640(19) Uani 1 1 d . . . . .
O4 O 0.4707(4) 0.3386(3) 0.5190(3) 0.0531(14) Uani 1 1 d . . . . .
O5 O 0.3114(4) 0.3214(3) 0.4866(3) 0.0503(14) Uani 1 1 d . . . . .
O6 O 0.4050(6) 0.2395(3) 0.5195(4) 0.077(2) Uani 1 1 d . . . . .
O7 O 0.4515(5) 0.3646(4) 0.3940(3) 0.0600(17) Uani 1 1 d . . . . .
O8 O 0.2944(5) 0.4051(3) 0.3806(3) 0.0517(15) Uani 1 1 d . . . . .
O9 O 0.3571(8) 0.3361(4) 0.3165(3) 0.091(3) Uani 1 1 d . . . . .
O10 O 0.4568(5) 0.5031(3) 0.3812(3) 0.0517(15) Uani 1 1 d . . . . .
O11 O 0.3144(5) 0.5455(3) 0.4194(3) 0.0512(15) Uani 1 1 d . . . . .
O12 O 0.3879(8) 0.5911(4) 0.3418(3) 0.081(2) Uani 1 1 d . . . . .
O13 O 0.5839(4) 0.4497(3) 0.4791(3) 0.0481(12) Uani 1 1 d . . . . .
O14 O 0.5146(4) 0.5447(3) 0.4961(3) 0.0488(14) Uani 1 1 d . . . . .
O15 O 0.6864(5) 0.5329(4) 0.4971(3) 0.073(2) Uani 1 1 d . . . . .
N7 N 0.2792(5) 0.5404(3) 0.5451(3) 0.0387(15) Uani 1 1 d . . . . .
N8 N 0.1637(4) 0.4473(3) 0.4839(3) 0.0375(12) Uani 1 1 d . . . . .
N9 N 0.3893(5) 0.4289(3) 0.6171(3) 0.0404(14) Uani 1 1 d . . . . .
N10 N 0.3959(6) 0.2991(3) 0.5084(3) 0.0486(17) Uani 1 1 d . . . . .
N11 N 0.3664(7) 0.3671(4) 0.3629(3) 0.0516(17) Uani 1 1 d . . . . .
N12 N 0.3883(7) 0.5472(4) 0.3793(3) 0.0515(17) Uani 1 1 d . . . . .
N13 N 0.5966(5) 0.5097(4) 0.4907(3) 0.0439(16) Uani 1 1 d . . . . .
N1 N 0.7154(5) 0.6006(3) 0.6897(3) 0.0404(15) Uani 1 1 d . . . . .
N2 N 0.7688(5) 0.6019(3) 0.8068(3) 0.0379(14) Uani 1 1 d . . . . .
N3 N 0.5848(5) 0.5120(3) 0.7701(3) 0.0431(16) Uani 1 1 d . . . . .
N4 N 0.7548(5) 0.4464(4) 0.8142(3) 0.0442(14) Uani 1 1 d . . . . .
N5 N 0.9170(5) 0.5128(3) 0.7244(3) 0.0357(13) Uani 1 1 d . . . . .
N6 N 0.7514(5) 0.4465(4) 0.6783(3) 0.0388(13) Uani 1 1 d . . . . .
C1 C 0.6860(8) 0.5989(5) 0.6327(4) 0.052(2) Uani 1 1 d . . . . .
H1A H 0.69103 0.559182 0.612185 0.063 Uiso 1 1 calc R U . . .
C2 C 0.6482(10) 0.6536(5) 0.6021(4) 0.069(3) Uani 1 1 d . . . . .
H2A H 0.629239 0.650519 0.561947 0.082 Uiso 1 1 calc R U . . .
C3 C 0.6393(11) 0.7121(6) 0.6320(5) 0.078(3) Uani 1 1 d . . . . .
H3A H 0.612068 0.748807 0.61236 0.094 Uiso 1 1 calc R U . . .
C4 C 0.6710(9) 0.7170(5) 0.6917(5) 0.063(3) Uani 1 1 d . . . . .
C5 C 0.6681(12) 0.7767(5) 0.7260(6) 0.085(4) Uani 1 1 d . . . . .
H5A H 0.644132 0.815267 0.708113 0.102 Uiso 1 1 calc R U . . .
C6 C 0.6995(10) 0.7778(5) 0.7838(6) 0.077(3) Uani 1 1 d . . . . .
H6A H 0.697468 0.8173 0.804879 0.093 Uiso 1 1 calc R U . . .
C7 C 0.7357(8) 0.7195(4) 0.8133(4) 0.054(2) Uani 1 1 d . . . . .
C8 C 0.7662(8) 0.7175(5) 0.8738(5) 0.058(2) Uani 1 1 d . . . . .
H8A H 0.763976 0.755491 0.897022 0.07 Uiso 1 1 calc R U . . .
C9 C 0.7991(8) 0.6594(5) 0.8983(4) 0.057(2) Uani 1 1 d . . . . .
H9A H 0.82162 0.657871 0.937985 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7987(7) 0.6029(5) 0.8639(4) 0.049(2) Uani 1 1 d . . . . .
H10A H 0.820473 0.563645 0.881509 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7373(6) 0.6602(4) 0.7814(4) 0.0418(17) Uani 1 1 d . . . . .
C12 C 0.7080(7) 0.6588(4) 0.7198(4) 0.0449(19) Uani 1 1 d . . . . .
C13 C 0.5029(7) 0.5469(5) 0.7501(5) 0.061(2) Uani 1 1 d . . . . .
H13A H 0.515072 0.577535 0.719982 0.073 Uiso 1 1 calc R U . . .
C14 C 0.3993(7) 0.5398(6) 0.7720(6) 0.075(3) Uani 1 1 d . . . . .
H14A H 0.344522 0.566192 0.757376 0.09 Uiso 1 1 calc R U . . .
C15 C 0.3793(9) 0.4951(6) 0.8138(6) 0.077(3) Uani 1 1 d . . . . .
H15A H 0.31011 0.489648 0.828278 0.093 Uiso 1 1 calc R U . . .
C16 C 0.4625(8) 0.4561(5) 0.8362(5) 0.060(3) Uani 1 1 d . . . . .
C17 C 0.4486(12) 0.4063(6) 0.8815(6) 0.079(4) Uani 1 1 d . . . . .
H17A H 0.38058 0.397639 0.896293 0.095 Uiso 1 1 calc R U . . .
C18 C 0.5317(12) 0.3727(6) 0.9024(5) 0.077(4) Uani 1 1 d . . . . .
H18A H 0.520108 0.340969 0.931704 0.092 Uiso 1 1 calc R U . . .
C19 C 0.6400(10) 0.3835(5) 0.8812(4) 0.064(3) Uani 1 1 d . . . . .
C20 C 0.7298(12) 0.3507(6) 0.9018(5) 0.080(4) Uani 1 1 d . . . . .
H20A H 0.722697 0.318315 0.930958 0.096 Uiso 1 1 calc R U . . .
C21 C 0.8290(12) 0.3654(5) 0.8796(5) 0.078(4) Uani 1 1 d . . . . .
H21A H 0.889226 0.343502 0.893579 0.093 Uiso 1 1 calc R U . . .
C22 C 0.8384(8) 0.4141(5) 0.8353(4) 0.056(2) Uani 1 1 d . . . . .
H22A H 0.905911 0.423974 0.820368 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6558(7) 0.4311(4) 0.8366(4) 0.045(2) Uani 1 1 d . . . . .
C24 C 0.5669(7) 0.4671(4) 0.8136(4) 0.045(2) Uani 1 1 d . . . . .
C25 C 0.9977(6) 0.5479(4) 0.7469(4) 0.0430(17) Uani 1 1 d . . . . .
H25A H 0.983108 0.582395 0.77298 0.052 Uiso 1 1 calc R U . . .
C26 C 1.1042(7) 0.5338(5) 0.7318(4) 0.054(2) Uani 1 1 d . . . . .
H26A H 1.159199 0.55877 0.74819 0.065 Uiso 1 1 calc R U . . .
C27 C 1.1273(7) 0.4838(5) 0.6934(4) 0.054(2) Uani 1 1 d . . . . .
H27A H 1.197922 0.474167 0.683769 0.065 Uiso 1 1 calc R U . . .
C28 C 1.0441(5) 0.4469(5) 0.6684(3) 0.0405(16) Uani 1 1 d . . . . .
C29 C 1.0600(7) 0.3945(5) 0.6264(4) 0.050(2) Uani 1 1 d . . . . .
H29A H 1.129173 0.382926 0.615385 0.059 Uiso 1 1 calc R U . . .
C30 C 0.9767(7) 0.3617(5) 0.6026(4) 0.048(2) Uani 1 1 d . . . . .
H30A H 0.989439 0.327516 0.575864 0.058 Uiso 1 1 calc R U . . .
C31 C 0.8691(7) 0.3783(4) 0.6177(3) 0.0431(17) Uani 1 1 d . . . . .
C32 C 0.7783(8) 0.3484(5) 0.5918(4) 0.054(2) Uani 1 1 d . . . . .
H32A H 0.786049 0.315311 0.563341 0.065 Uiso 1 1 calc R U . . .
C33 C 0.6799(8) 0.3686(5) 0.6090(4) 0.056(2) Uani 1 1 d . . . . .
H33A H 0.619505 0.350312 0.591329 0.067 Uiso 1 1 calc R U . . .
C34 C 0.6689(7) 0.4167(4) 0.6531(4) 0.048(2) Uani 1 1 d . . . . .
H34A H 0.600361 0.428309 0.665294 0.058 Uiso 1 1 calc R U . . .
C35 C 0.8513(6) 0.4285(4) 0.6597(3) 0.0353(16) Uani 1 1 d . . . . .
C36 C 0.9393(6) 0.4636(3) 0.6852(3) 0.0332(16) Uani 1 1 d . . . . .
C37 C 0.3329(7) 0.5852(4) 0.5766(4) 0.050(2) Uani 1 1 d . . . . .
H37A H 0.406992 0.581823 0.577996 0.06 Uiso 1 1 calc R U . . .
C38 C 0.2848(8) 0.6368(5) 0.6077(4) 0.056(2) Uani 1 1 d . . . . .
H38A H 0.32627 0.666522 0.629139 0.068 Uiso 1 1 calc R U . . .
C39 C 0.1769(8) 0.6432(5) 0.6063(5) 0.057(2) Uani 1 1 d . . . . .
H39A H 0.143331 0.677483 0.626498 0.069 Uiso 1 1 calc R U . . .
C40 C 0.1164(8) 0.5966(4) 0.5735(4) 0.0458(17) Uani 1 1 d . . . . .
C41 C 0.0005(8) 0.5995(5) 0.5714(5) 0.060(3) Uani 1 1 d . . . . .
H41A H -0.035276 0.632781 0.591794 0.072 Uiso 1 1 calc R U . . .
C42 C -0.0550(6) 0.5550(6) 0.5406(4) 0.056(2) Uani 1 1 d . . . . .
H42A H -0.129112 0.557933 0.539533 0.067 Uiso 1 1 calc R U . . .
C43 C -0.0028(6) 0.5030(4) 0.5093(4) 0.0421(18) Uani 1 1 d . . . . .
C44 C -0.0605(6) 0.4549(4) 0.4772(4) 0.0496(19) Uani 1 1 d . . . . .
H44A H -0.134511 0.45747 0.47405 0.06 Uiso 1 1 calc R U . . .
C45 C -0.0063(7) 0.4051(5) 0.4510(4) 0.051(2) Uani 1 1 d . . . . .
H45A H -0.042715 0.3728 0.429725 0.061 Uiso 1 1 calc R U . . .
C46 C 0.1055(7) 0.4026(4) 0.4561(4) 0.0481(19) Uani 1 1 d . . . . .
H46A H 0.140844 0.367218 0.438637 0.058 Uiso 1 1 calc R U . . .
C47 C 0.1103(6) 0.4976(4) 0.5109(3) 0.0391(16) Uani 1 1 d . . . . .
C48 C 0.1703(6) 0.5463(4) 0.5436(3) 0.0371(16) Uani 1 1 d . . . . .
N14 N 0.5350(15) 0.7398(7) 0.4917(6) 0.128(6) Uani 1 1 d . . . . .
N15 N 0.5600(11) 0.2850(7) 0.1759(6) 0.118(5) Uani 1 1 d . . . . .
N16 N 0.636(3) 0.2568(14) 0.7755(10) 0.266(16) Uani 1 1 d . . . . .
C49 C 0.455(2) 0.7253(7) 0.4749(6) 0.106(7) Uani 1 1 d . . . . .
C50 C 0.3500(17) 0.7058(8) 0.4548(8) 0.127(7) Uani 1 1 d . . . . .
H50A H 0.333592 0.727933 0.417975 0.19 Uiso 1 1 calc R U . . .
H50B H 0.297948 0.717446 0.484567 0.19 Uiso 1 1 calc R U . . .
H50C H 0.34864 0.659088 0.448503 0.19 Uiso 1 1 calc R U . . .
C51 C 0.5251(11) 0.2535(6) 0.2113(6) 0.079(3) Uani 1 1 d . . . . .
C52 C 0.4817(17) 0.2133(7) 0.2576(8) 0.130(7) Uani 1 1 d . . . . .
H52A H 0.513973 0.170481 0.25603 0.195 Uiso 1 1 calc R U . . .
H52B H 0.405898 0.209276 0.252107 0.195 Uiso 1 1 calc R U . . .
H52C H 0.496074 0.233139 0.295723 0.195 Uiso 1 1 calc R U . . .
C53 C 0.616(2) 0.2388(11) 0.7334(10) 0.148(8) Uani 1 1 d . . . . .
C54 C 0.5849(16) 0.2170(9) 0.6760(9) 0.135(7) Uani 1 1 d . . . . .
H54A H 0.511591 0.203086 0.676888 0.202 Uiso 1 1 calc R U . . .
H54B H 0.629332 0.180721 0.664157 0.202 Uiso 1 1 calc R U . . .
H54C H 0.592869 0.252295 0.647756 0.202 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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
O13 Nd1 O4 66.08(19) . . ?
O13 Nd1 O11 105.9(2) . . ?
O4 Nd1 O11 166.3(2) . . ?
O13 Nd1 O8 114.1(2) . . ?
O4 Nd1 O8 102.0(2) . . ?
O11 Nd1 O8 70.4(2) . . ?
O13 Nd1 O1 67.71(18) . . ?
O4 Nd1 O1 67.64(19) . . ?
O11 Nd1 O1 120.88(19) . . ?
O8 Nd1 O1 168.28(19) . . ?
O13 Nd1 O5 110.99(19) . . ?
O4 Nd1 O5 48.49(17) . . ?
O11 Nd1 O5 132.44(19) . . ?
O8 Nd1 O5 67.7(2) . . ?
O1 Nd1 O5 100.65(19) . . ?
O13 Nd1 O2 109.89(19) . . ?
O4 Nd1 O2 66.0(2) . . ?
O11 Nd1 O2 127.75(19) . . ?
O8 Nd1 O2 123.49(18) . . ?
O1 Nd1 O2 48.17(17) . . ?
O5 Nd1 O2 64.5(2) . . ?
O13 Nd1 O14 48.46(19) . . ?
O4 Nd1 O14 108.02(18) . . ?
O11 Nd1 O14 70.41(19) . . ?
O8 Nd1 O14 127.30(19) . . ?
O1 Nd1 O14 63.17(17) . . ?
O5 Nd1 O14 156.49(18) . . ?
O2 Nd1 O14 108.17(18) . . ?
O13 Nd1 O7 71.2(2) . . ?
O4 Nd1 O7 65.5(2) . . ?
O11 Nd1 O7 101.8(2) . . ?
O8 Nd1 O7 48.0(2) . . ?
O1 Nd1 O7 126.7(2) . . ?
O5 Nd1 O7 64.6(2) . . ?
O2 Nd1 O7 125.0(2) . . ?
O14 Nd1 O7 109.93(19) . . ?
O13 Nd1 N8 176.47(19) . . ?
O4 Nd1 N8 116.78(19) . . ?
O11 Nd1 N8 71.77(19) . . ?
O8 Nd1 N8 67.8(2) . . ?
O1 Nd1 N8 111.05(18) . . ?
O5 Nd1 N8 72.39(19) . . ?
O2 Nd1 N8 70.39(19) . . ?
O14 Nd1 N8 128.02(19) . . ?
O7 Nd1 N8 111.7(2) . . ?
O13 Nd1 O10 67.2(2) . . ?
O4 Nd1 O10 118.7(2) . . ?
O11 Nd1 O10 47.98(19) . . ?
O8 Nd1 O10 64.9(2) . . ?
O1 Nd1 O10 124.27(18) . . ?
O5 Nd1 O10 125.0(2) . . ?
O2 Nd1 O10 170.43(19) . . ?
O14 Nd1 O10 62.81(18) . . ?
O7 Nd1 O10 63.4(2) . . ?
N8 Nd1 O10 112.0(2) . . ?
O13 Nd1 N7 115.89(19) . . ?
O4 Nd1 N7 128.5(2) . . ?
O11 Nd1 N7 64.61(19) . . ?
O8 Nd1 N7 119.2(2) . . ?
O1 Nd1 N7 67.20(18) . . ?
O5 Nd1 N7 120.12(19) . . ?
O2 Nd1 N7 66.0(2) . . ?
O14 Nd1 N7 71.25(18) . . ?
O7 Nd1 N7 165.6(2) . . ?
N8 Nd1 N7 60.84(19) . . ?
O10 Nd1 N7 106.6(2) . . ?
N1 Co1 N4 166.5(3) . . ?
N1 Co1 N5 97.1(2) . . ?
N4 Co1 N5 95.6(3) . . ?
N1 Co1 N6 96.4(3) . . ?
N4 Co1 N6 90.7(3) . . ?
N5 Co1 N6 77.7(2) . . ?
N1 Co1 N2 78.5(2) . . ?
N4 Co1 N2 95.7(3) . . ?
N5 Co1 N2 96.0(2) . . ?
N6 Co1 N2 171.4(3) . . ?
N1 Co1 N3 89.8(3) . . ?
N4 Co1 N3 77.9(3) . . ?
N5 Co1 N3 171.5(3) . . ?
N6 Co1 N3 96.7(2) . . ?
N2 Co1 N3 90.2(2) . . ?
N9 O1 Nd1 98.5(4) . . ?
N9 O2 Nd1 96.1(4) . . ?
N10 O4 Nd1 98.0(5) . . ?
N10 O5 Nd1 95.4(4) . . ?
N11 O7 Nd1 95.0(5) . . ?
N11 O8 Nd1 99.7(5) . . ?
N12 O10 Nd1 95.5(5) . . ?
N12 O11 Nd1 99.4(5) . . ?
N13 O13 Nd1 99.3(4) . . ?
N13 O14 Nd1 94.3(4) . . ?
C37 N7 C48 117.1(7) . . ?
C37 N7 Nd1 122.4(5) . . ?
C48 N7 Nd1 120.4(5) . . ?
C46 N8 C47 117.0(6) . . ?
C46 N8 Nd1 121.6(5) . . ?
C47 N8 Nd1 121.1(5) . . ?
O3 N9 O1 121.4(7) . . ?
O3 N9 O2 121.4(7) . . ?
O1 N9 O2 117.2(6) . . ?
O6 N10 O5 120.7(7) . . ?
O6 N10 O4 121.2(8) . . ?
O5 N10 O4 118.1(7) . . ?
O9 N11 O8 121.3(9) . . ?
O9 N11 O7 121.6(9) . . ?
O8 N11 O7 117.1(7) . . ?
O12 N12 O10 123.5(9) . . ?
O12 N12 O11 119.5(9) . . ?
O10 N12 O11 117.0(7) . . ?
O15 N13 O14 121.3(7) . . ?
O15 N13 O13 120.8(7) . . ?
O14 N13 O13 117.8(6) . . ?
C1 N1 C12 118.5(7) . . ?
C1 N1 Co1 128.0(6) . . ?
C12 N1 Co1 112.8(5) . . ?
C10 N2 C11 117.7(7) . . ?
C10 N2 Co1 129.8(6) . . ?
C11 N2 Co1 112.4(5) . . ?
C13 N3 C24 118.3(8) . . ?
C13 N3 Co1 128.8(7) . . ?
C24 N3 Co1 112.8(5) . . ?
C22 N4 C23 118.2(8) . . ?
C22 N4 Co1 128.1(6) . . ?
C23 N4 Co1 113.7(6) . . ?
C25 N5 C36 118.7(6) . . ?
C25 N5 Co1 127.5(5) . . ?
C36 N5 Co1 113.7(5) . . ?
C34 N6 C35 117.5(7) . . ?
C34 N6 Co1 128.8(5) . . ?
C35 N6 Co1 113.7(5) . . ?
N1 C1 C2 123.1(9) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C3 C2 C1 118.9(9) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.4(9) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 C12 117.2(9) . . ?
C3 C4 C5 124.4(9) . . ?
C12 C4 C5 118.5(9) . . ?
C6 C5 C4 121.3(10) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 121.2(10) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C11 C7 C8 117.5(8) . . ?
C11 C7 C6 118.9(9) . . ?
C8 C7 C6 123.6(9) . . ?
C9 C8 C7 119.5(9) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 119.6(9) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
N2 C10 C9 123.2(9) . . ?
N2 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
N2 C11 C7 122.5(8) . . ?
N2 C11 C12 117.1(7) . . ?
C7 C11 C12 120.4(8) . . ?
N1 C12 C4 121.9(8) . . ?
N1 C12 C11 118.5(7) . . ?
C4 C12 C11 119.7(8) . . ?
N3 C13 C14 123.2(11) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 119.6(11) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 119.9(10) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C24 117.9(10) . . ?
C15 C16 C17 123.9(10) . . ?
C24 C16 C17 118.2(11) . . ?
C18 C17 C16 120.9(11) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 122.5(11) . . ?
C17 C18 H18A 118.8 . . ?
C19 C18 H18A 118.8 . . ?
C20 C19 C23 117.0(11) . . ?
C20 C19 C18 125.1(10) . . ?
C23 C19 C18 117.9(11) . . ?
C21 C20 C19 120.6(10) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 119.1(11) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
N4 C22 C21 122.3(11) . . ?
N4 C22 H22A 118.8 . . ?
C21 C22 H22A 118.8 . . ?
N4 C23 C19 122.8(9) . . ?
N4 C23 C24 117.3(7) . . ?
C19 C23 C24 119.9(9) . . ?
N3 C24 C16 121.1(9) . . ?
N3 C24 C23 118.3(7) . . ?
C16 C24 C23 120.6(9) . . ?
N5 C25 C26 121.3(8) . . ?
N5 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
C27 C26 C25 120.3(8) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 119.5(8) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C27 C28 C36 117.3(8) . . ?
C27 C28 C29 123.7(7) . . ?
C36 C28 C29 119.0(7) . . ?
C30 C29 C28 121.2(8) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C29 C30 C31 121.3(8) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C35 C31 C32 117.4(8) . . ?
C35 C31 C30 118.6(8) . . ?
C32 C31 C30 124.0(8) . . ?
C33 C32 C31 119.0(8) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 120.2(8) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
N6 C34 C33 123.0(8) . . ?
N6 C34 H34A 118.5 . . ?
C33 C34 H34A 118.5 . . ?
N6 C35 C31 122.8(7) . . ?
N6 C35 C36 116.8(7) . . ?
C31 C35 C36 120.5(7) . . ?
N5 C36 C28 122.8(7) . . ?
N5 C36 C35 117.7(6) . . ?
C28 C36 C35 119.4(7) . . ?
N7 C37 C38 124.0(8) . . ?
N7 C37 H37A 118 . . ?
C38 C37 H37A 118 . . ?
C39 C38 C37 119.4(9) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C38 C39 C40 118.6(9) . . ?
C38 C39 H39A 120.7 . . ?
C40 C39 H39A 120.7 . . ?
C48 C40 C39 118.6(8) . . ?
C48 C40 C41 119.9(8) . . ?
C39 C40 C41 121.5(8) . . ?
C42 C41 C40 120.6(9) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C43 121.2(8) . . ?
C41 C42 H42A 119.4 . . ?
C43 C42 H42A 119.4 . . ?
C44 C43 C47 118.0(7) . . ?
C44 C43 C42 122.0(7) . . ?
C47 C43 C42 120.1(8) . . ?
C45 C44 C43 118.8(7) . . ?
C45 C44 H44A 120.6 . . ?
C43 C44 H44A 120.6 . . ?
C44 C45 C46 119.5(8) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
N8 C46 C45 124.3(8) . . ?
N8 C46 H46A 117.9 . . ?
C45 C46 H46A 117.9 . . ?
N8 C47 C43 122.4(7) . . ?
N8 C47 C48 119.0(7) . . ?
C43 C47 C48 118.6(7) . . ?
N7 C48 C40 122.3(7) . . ?
N7 C48 C47 118.1(7) . . ?
C40 C48 C47 119.6(7) . . ?
N14 C49 C50 178(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N15 C51 C52 178.9(18) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N16 C53 C54 178(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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 O13 2.565(5) . ?
Nd1 O4 2.587(6) . ?
Nd1 O11 2.594(6) . ?
Nd1 O8 2.600(6) . ?
Nd1 O1 2.616(6) . ?
Nd1 O5 2.646(6) . ?
Nd1 O2 2.666(6) . ?
Nd1 O14 2.671(6) . ?
Nd1 O7 2.685(7) . ?
Nd1 N8 2.697(5) . ?
Nd1 O10 2.700(6) . ?
Nd1 N7 2.726(7) . ?
Co1 N1 2.120(7) . ?
Co1 N4 2.128(7) . ?
Co1 N5 2.130(6) . ?
Co1 N6 2.138(7) . ?
Co1 N2 2.146(7) . ?
Co1 N3 2.161(6) . ?
O1 N9 1.263(8) . ?
O2 N9 1.263(9) . ?
O3 N9 1.228(8) . ?
O4 N10 1.257(9) . ?
O5 N10 1.249(9) . ?
O6 N10 1.241(9) . ?
O7 N11 1.272(10) . ?
O8 N11 1.251(10) . ?
O9 N11 1.219(9) . ?
O10 N12 1.240(10) . ?
O11 N12 1.286(9) . ?
O12 N12 1.225(9) . ?
O13 N13 1.258(9) . ?
O14 N13 1.253(8) . ?
O15 N13 1.226(8) . ?
N7 C37 1.333(10) . ?
N7 C48 1.368(9) . ?
N8 C46 1.319(10) . ?
N8 C47 1.363(9) . ?
N1 C1 1.326(11) . ?
N1 C12 1.364(11) . ?
N2 C10 1.330(10) . ?
N2 C11 1.372(10) . ?
N3 C13 1.323(11) . ?
N3 C24 1.352(11) . ?
N4 C22 1.322(12) . ?
N4 C23 1.372(11) . ?
N5 C25 1.334(10) . ?
N5 C36 1.358(9) . ?
N6 C34 1.324(10) . ?
N6 C35 1.367(9) . ?
C1 C2 1.387(13) . ?
C1 H1A 0.93 . ?
C2 C3 1.368(15) . ?
C2 H2A 0.93 . ?
C3 C4 1.395(15) . ?
C3 H3A 0.93 . ?
C4 C12 1.417(12) . ?
C4 C5 1.435(15) . ?
C5 C6 1.350(17) . ?
C5 H5A 0.93 . ?
C6 C7 1.429(14) . ?
C6 H6A 0.93 . ?
C7 C11 1.400(12) . ?
C7 C8 1.406(14) . ?
C8 C9 1.364(14) . ?
C8 H8A 0.93 . ?
C9 C10 1.383(13) . ?
C9 H9A 0.93 . ?
C10 H10A 0.93 . ?
C11 C12 1.424(12) . ?
C13 C14 1.393(12) . ?
C13 H13A 0.93 . ?
C14 C15 1.327(16) . ?
C14 H14A 0.93 . ?
C15 C16 1.401(17) . ?
C15 H15A 0.93 . ?
C16 C24 1.418(12) . ?
C16 C17 1.441(17) . ?
C17 C18 1.330(19) . ?
C17 H17A 0.93 . ?
C18 C19 1.451(17) . ?
C18 H18A 0.93 . ?
C19 C20 1.386(18) . ?
C19 C23 1.403(12) . ?
C20 C21 1.370(18) . ?
C20 H20A 0.93 . ?
C21 C22 1.402(14) . ?
C21 H21A 0.93 . ?
C22 H22A 0.93 . ?
C23 C24 1.426(13) . ?
C25 C26 1.403(11) . ?
C25 H25A 0.93 . ?
C26 C27 1.363(13) . ?
C26 H26A 0.93 . ?
C27 C28 1.398(12) . ?
C27 H27A 0.93 . ?
C28 C36 1.406(9) . ?
C28 C29 1.433(13) . ?
C29 C30 1.347(13) . ?
C29 H29A 0.93 . ?
C30 C31 1.428(12) . ?
C30 H30A 0.93 . ?
C31 C35 1.404(10) . ?
C31 C32 1.413(13) . ?
C32 C33 1.353(13) . ?
C32 H32A 0.93 . ?
C33 C34 1.394(13) . ?
C33 H33A 0.93 . ?
C34 H34A 0.93 . ?
C35 C36 1.430(10) . ?
C37 C38 1.393(13) . ?
C37 H37A 0.93 . ?
C38 C39 1.357(13) . ?
C38 H38A 0.93 . ?
C39 C40 1.417(13) . ?
C39 H39A 0.93 . ?
C40 C48 1.394(11) . ?
C40 C41 1.452(13) . ?
C41 C42 1.331(14) . ?
C41 H41A 0.93 . ?
C42 C43 1.425(12) . ?
C42 H42A 0.93 . ?
C43 C44 1.411(12) . ?
C43 C47 1.420(10) . ?
C44 C45 1.352(13) . ?
C44 H44A 0.93 . ?
C45 C46 1.404(11) . ?
C45 H45A 0.93 . ?
C46 H46A 0.93 . ?
C47 C48 1.441(11) . ?
N14 C49 1.11(2) . ?
N15 C51 1.108(17) . ?
N16 C53 1.04(2) . ?
C49 C50 1.44(3) . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C51 C52 1.425(19) . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
C53 C54 1.41(2) . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
