#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:10:57 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 290903 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/81/7248163.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_7248163
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         1357.2
_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             2023-01-25T17:30:32-00:00
_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                   12.4132(7)
_cell_length_b                   20.1554(12)
_cell_length_c                   22.0770(13)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.47
_cell_volume                     5523.5(6)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0703
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            82157
_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         28.304
_diffrn_reflns_theta_min         2.104
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1985
_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    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 4991 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.075(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         13713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0200P)²+1.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0636
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                12257
_reflns_number_total             13713
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00104d2.cif
_cod_data_source_block           CoNdPhen_3MeCN_100K
_cod_depositor_comments
'Adding full bibliography for 7248144--7248174.cif.'
_cod_database_code               7248163
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.858
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 0.62045(2) 0.55458(2) 0.51902(2) 0.01874(5) Uani 1 1 d . . . . .
Co1 Co 0.24733(5) 0.48007(3) 0.25291(3) 0.02144(13) Uani 1 1 d . . . . .
O1 O 0.5366(2) 0.53834(15) 0.41228(14) 0.0274(7) Uani 1 1 d . . . . .
O2 O 0.6863(2) 0.59294(17) 0.41188(15) 0.0293(8) Uani 1 1 d . . . . .
O3 O 0.6016(3) 0.57459(17) 0.32681(14) 0.0349(8) Uani 1 1 d . . . . .
O4 O 0.5280(2) 0.65937(14) 0.47937(16) 0.0303(7) Uani 1 1 d . . . . .
O5 O 0.6896(2) 0.67717(15) 0.51255(16) 0.0304(7) Uani 1 1 d . . . . .
O6 O 0.5927(3) 0.75973(15) 0.47917(17) 0.0406(8) Uani 1 1 d . . . . .
O7 O 0.5478(3) 0.63629(18) 0.60453(16) 0.0352(8) Uani 1 1 d . . . . .
O8 O 0.7052(2) 0.59401(17) 0.61858(15) 0.0298(8) Uani 1 1 d . . . . .
O9 O 0.6430(3) 0.66589(18) 0.68338(15) 0.0468(10) Uani 1 1 d . . . . .
O10 O 0.5407(3) 0.49854(17) 0.61978(15) 0.0318(8) Uani 1 1 d . . . . .
O11 O 0.6846(2) 0.45554(17) 0.58050(14) 0.0304(8) Uani 1 1 d . . . . .
O12 O 0.6099(3) 0.40890(18) 0.65960(16) 0.0450(9) Uani 1 1 d . . . . .
O13 O 0.4171(2) 0.55109(16) 0.52058(14) 0.0275(6) Uani 1 1 d . . . . .
O14 O 0.4863(2) 0.45368(16) 0.50542(13) 0.0297(7) Uani 1 1 d . . . . .
O15 O 0.3116(2) 0.46673(18) 0.50426(16) 0.0399(9) Uani 1 1 d . . . . .
N7 N 0.7178(3) 0.45776(19) 0.45479(17) 0.0243(9) Uani 1 1 d . . . . .
N8 N 0.8350(2) 0.55236(18) 0.51549(16) 0.0224(7) Uani 1 1 d . . . . .
N9 N 0.6080(3) 0.56880(17) 0.38245(16) 0.0244(8) Uani 1 1 d . . . . .
N10 N 0.6034(3) 0.70018(18) 0.49026(17) 0.0278(8) Uani 1 1 d . . . . .
N11 N 0.6321(3) 0.63333(19) 0.63648(17) 0.0312(9) Uani 1 1 d . . . . .
N12 N 0.6107(3) 0.4534(2) 0.62115(16) 0.0308(9) Uani 1 1 d . . . . .
N13 N 0.4029(3) 0.48976(19) 0.50975(16) 0.0275(8) Uani 1 1 d . . . . .
N1 N 0.2860(3) 0.39970(19) 0.31054(17) 0.0260(8) Uani 1 1 d . . . . .
N2 N 0.2305(3) 0.39741(18) 0.19295(17) 0.0238(8) Uani 1 1 d . . . . .
N3 N 0.4148(3) 0.48821(19) 0.22905(17) 0.0276(9) Uani 1 1 d . . . . .
N4 N 0.2440(3) 0.5549(2) 0.18481(16) 0.0271(8) Uani 1 1 d . . . . .
N5 N 0.0821(3) 0.48669(18) 0.27509(16) 0.0231(8) Uani 1 1 d . . . . .
N6 N 0.2480(3) 0.5548(2) 0.32145(15) 0.0222(7) Uani 1 1 d . . . . .
C1 C 0.3163(4) 0.4020(3) 0.3685(2) 0.0309(11) Uani 1 1 d . . . . .
H1A H 0.308685 0.44272 0.389842 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3587(4) 0.3475(3) 0.3993(2) 0.0395(13) Uani 1 1 d . . . . .
H2A H 0.379836 0.351186 0.440525 0.047 Uiso 1 1 calc R U . . .
C3 C 0.3693(5) 0.2886(3) 0.3692(2) 0.0435(13) Uani 1 1 d . . . . .
H3A H 0.39925 0.251246 0.389427 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3361(4) 0.2828(3) 0.3084(2) 0.0394(12) Uani 1 1 d . . . . .
C5 C 0.3402(5) 0.2232(3) 0.2737(3) 0.0471(15) Uani 1 1 d . . . . .
H5A H 0.367599 0.183938 0.291942 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3060(5) 0.2210(3) 0.2157(3) 0.0449(14) Uani 1 1 d . . . . .
H6A H 0.307751 0.180101 0.194351 0.054 Uiso 1 1 calc R U . . .
C7 C 0.2672(4) 0.2794(2) 0.1860(2) 0.0320(11) Uani 1 1 d . . . . .
C8 C 0.2342(4) 0.2807(2) 0.1249(2) 0.0356(12) Uani 1 1 d . . . . .
H8A H 0.235735 0.241334 0.101249 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1997(4) 0.3393(3) 0.0997(2) 0.0338(11) Uani 1 1 d . . . . .
H9A H 0.176173 0.340746 0.058754 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1997(4) 0.3965(2) 0.1350(2) 0.0291(11) Uani 1 1 d . . . . .
H10A H 0.176674 0.436868 0.117043 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2636(3) 0.3396(2) 0.2178(2) 0.0254(10) Uani 1 1 d . . . . .
C12 C 0.2955(4) 0.3408(2) 0.2807(2) 0.0281(10) Uani 1 1 d . . . . .
C13 C 0.4975(4) 0.4525(3) 0.2496(3) 0.0383(12) Uani 1 1 d . . . . .
H13A H 0.484364 0.420881 0.280565 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6023(4) 0.4594(3) 0.2278(3) 0.0501(16) Uani 1 1 d . . . . .
H14A H 0.659008 0.432536 0.243065 0.06 Uiso 1 1 calc R U . . .
C15 C 0.6212(5) 0.5055(3) 0.1841(3) 0.0504(15) Uani 1 1 d . . . . .
H15A H 0.692157 0.511105 0.168716 0.06 Uiso 1 1 calc R U . . .
C16 C 0.5381(4) 0.5447(3) 0.1616(2) 0.0396(13) Uani 1 1 d . . . . .
C17 C 0.5521(5) 0.5945(3) 0.1162(3) 0.0521(17) Uani 1 1 d . . . . .
H17A H 0.622174 0.603276 0.100845 0.063 Uiso 1 1 calc R U . . .
C18 C 0.4677(6) 0.6292(3) 0.0948(3) 0.0522(17) Uani 1 1 d . . . . .
H18A H 0.479448 0.661885 0.064451 0.063 Uiso 1 1 calc R U . . .
C19 C 0.3603(5) 0.6181(3) 0.1166(2) 0.0421(14) Uani 1 1 d . . . . .
C20 C 0.2688(6) 0.6512(3) 0.0957(3) 0.0557(18) Uani 1 1 d . . . . .
H20A H 0.27573 0.683982 0.065035 0.067 Uiso 1 1 calc R U . . .
C21 C 0.1696(5) 0.6369(3) 0.1188(3) 0.0494(16) Uani 1 1 d . . . . .
H21A H 0.107595 0.65977 0.104692 0.059 Uiso 1 1 calc R U . . .
C22 C 0.1603(4) 0.5880(2) 0.1636(2) 0.0364(12) Uani 1 1 d . . . . .
H22A H 0.090902 0.578221 0.179385 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3434(4) 0.5696(2) 0.1616(2) 0.0316(12) Uani 1 1 d . . . . .
C24 C 0.4339(4) 0.5335(2) 0.1851(2) 0.0313(11) Uani 1 1 d . . . . .
C25 C 0.0012(3) 0.4510(3) 0.2536(2) 0.0275(9) Uani 1 1 d . . . . .
H25A H 0.016929 0.415054 0.22716 0.033 Uiso 1 1 calc R U . . .
C26 C -0.1071(4) 0.4638(2) 0.2682(2) 0.0320(11) Uani 1 1 d . . . . .
H26A H -0.162953 0.437172 0.251781 0.038 Uiso 1 1 calc R U . . .
C27 C -0.1310(4) 0.5152(2) 0.3064(2) 0.0318(10) Uani 1 1 d . . . . .
H27A H -0.203875 0.525298 0.315805 0.038 Uiso 1 1 calc R U . . .
C28 C -0.0471(3) 0.5531(3) 0.33178(19) 0.0252(9) Uani 1 1 d . . . . .
C29 C -0.0641(4) 0.6066(2) 0.3735(2) 0.0286(11) Uani 1 1 d . . . . .
H29A H -0.135556 0.618641 0.384318 0.034 Uiso 1 1 calc R U . . .
C30 C 0.0199(4) 0.6402(2) 0.3977(2) 0.0303(11) Uani 1 1 d . . . . .
H30A H 0.006406 0.675236 0.42546 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1285(4) 0.6238(2) 0.38222(19) 0.0259(9) Uani 1 1 d . . . . .
C32 C 0.2193(4) 0.6545(2) 0.4081(2) 0.0300(11) Uani 1 1 d . . . . .
H32A H 0.210621 0.688493 0.437459 0.036 Uiso 1 1 calc R U . . .
C33 C 0.3203(4) 0.6350(3) 0.3906(2) 0.0324(11) Uani 1 1 d . . . . .
H33A H 0.382347 0.654637 0.408346 0.039 Uiso 1 1 calc R U . . .
C34 C 0.3308(4) 0.5859(2) 0.3464(2) 0.0277(10) Uani 1 1 d . . . . .
H34A H 0.401255 0.574221 0.333403 0.033 Uiso 1 1 calc R U . . .
C35 C 0.1472(3) 0.5730(2) 0.34010(19) 0.0217(9) Uani 1 1 d . . . . .
C36 C 0.0584(3) 0.5368(2) 0.3146(2) 0.0224(10) Uani 1 1 d . . . . .
C37 C 0.6641(4) 0.4128(2) 0.4233(2) 0.0307(11) Uani 1 1 d . . . . .
H37A H 0.587808 0.416511 0.421986 0.037 Uiso 1 1 calc R U . . .
C38 C 0.7113(4) 0.3601(2) 0.3918(2) 0.0330(11) Uani 1 1 d . . . . .
H38A H 0.668215 0.329321 0.369994 0.04 Uiso 1 1 calc R U . . .
C39 C 0.8209(4) 0.3540(2) 0.3931(2) 0.0333(11) Uani 1 1 d . . . . .
H39A H 0.855157 0.318386 0.372536 0.04 Uiso 1 1 calc R U . . .
C40 C 0.8824(4) 0.4008(2) 0.4252(2) 0.0279(9) Uani 1 1 d . . . . .
C41 C 0.9984(4) 0.3984(3) 0.4271(2) 0.0346(12) Uani 1 1 d . . . . .
H41A H 1.035367 0.363995 0.406312 0.041 Uiso 1 1 calc R U . . .
C42 C 1.0551(3) 0.4441(3) 0.4577(2) 0.0311(10) Uani 1 1 d . . . . .
H42A H 1.131451 0.441286 0.458346 0.037 Uiso 1 1 calc R U . . .
C43 C 1.0027(3) 0.4968(2) 0.4895(2) 0.0257(10) Uani 1 1 d . . . . .
C44 C 1.0604(3) 0.5451(2) 0.5219(2) 0.0288(10) Uani 1 1 d . . . . .
H44A H 1.136519 0.54207 0.52522 0.035 Uiso 1 1 calc R U . . .
C45 C 1.0065(4) 0.5963(2) 0.5486(2) 0.0289(10) Uani 1 1 d . . . . .
H45A H 1.04434 0.629782 0.570122 0.035 Uiso 1 1 calc R U . . .
C46 C 0.8932(4) 0.5984(2) 0.5435(2) 0.0268(10) Uani 1 1 d . . . . .
H46A H 0.856366 0.634894 0.561168 0.032 Uiso 1 1 calc R U . . .
C47 C 0.8887(3) 0.50185(19) 0.48785(19) 0.0237(9) Uani 1 1 d . . . . .
C48 C 0.8282(3) 0.4525(2) 0.45554(19) 0.0246(9) Uani 1 1 d . . . . .
N14 N 0.4755(6) 0.2612(3) 0.5096(3) 0.0704(18) Uani 1 1 d . . . . .
N15 N 0.4299(4) 0.7164(3) 0.8254(3) 0.0651(16) Uani 1 1 d . . . . .
N16 N 0.3516(8) 0.7384(4) 0.2232(4) 0.144(4) Uani 1 1 d . . . . .
C49 C 0.5581(7) 0.2768(3) 0.5261(3) 0.0600(19) Uani 1 1 d . . . . .
C50 C 0.6647(6) 0.2951(3) 0.5475(3) 0.070(2) Uani 1 1 d . . . . .
H50A H 0.679317 0.27249 0.585979 0.105 Uiso 1 1 calc R U . . .
H50B H 0.667995 0.343181 0.553594 0.105 Uiso 1 1 calc R U . . .
H50C H 0.718679 0.28182 0.51748 0.105 Uiso 1 1 calc R U . . .
C51 C 0.4711(5) 0.7474(3) 0.7896(3) 0.0465(14) Uani 1 1 d . . . . .
C52 C 0.5231(7) 0.7873(3) 0.7437(3) 0.076(2) Uani 1 1 d . . . . .
H52A H 0.491721 0.831869 0.743649 0.115 Uiso 1 1 calc R U . . .
H52B H 0.512497 0.766687 0.703939 0.115 Uiso 1 1 calc R U . . .
H52C H 0.60037 0.790225 0.752433 0.115 Uiso 1 1 calc R U . . .
C53 C 0.3789(8) 0.7591(3) 0.2676(3) 0.074(2) Uani 1 1 d . . . . .
C54 C 0.4137(6) 0.7869(3) 0.3244(3) 0.069(2) Uani 1 1 d . . . . .
H54A H 0.472598 0.818269 0.317237 0.103 Uiso 1 1 calc R U . . .
H54B H 0.438911 0.751187 0.351077 0.103 Uiso 1 1 calc R U . . .
H54C H 0.353319 0.81001 0.343691 0.103 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 O11 106.51(10) . . ?
O13 Nd1 O4 65.11(10) . . ?
O11 Nd1 O4 166.32(10) . . ?
O13 Nd1 O8 114.03(10) . . ?
O11 Nd1 O8 69.94(11) . . ?
O4 Nd1 O8 102.80(11) . . ?
O13 Nd1 O1 66.94(10) . . ?
O11 Nd1 O1 120.74(10) . . ?
O4 Nd1 O1 67.28(10) . . ?
O8 Nd1 O1 169.04(10) . . ?
O13 Nd1 O2 109.41(10) . . ?
O11 Nd1 O2 128.04(10) . . ?
O4 Nd1 O2 65.62(11) . . ?
O8 Nd1 O2 123.70(10) . . ?
O1 Nd1 O2 48.91(9) . . ?
O13 Nd1 O5 110.77(10) . . ?
O11 Nd1 O5 131.84(10) . . ?
O4 Nd1 O5 49.43(9) . . ?
O8 Nd1 O5 67.66(11) . . ?
O1 Nd1 O5 101.58(10) . . ?
O2 Nd1 O5 64.54(10) . . ?
O13 Nd1 O14 49.54(10) . . ?
O11 Nd1 O14 69.77(10) . . ?
O4 Nd1 O14 108.27(9) . . ?
O8 Nd1 O14 126.45(10) . . ?
O1 Nd1 O14 63.12(9) . . ?
O2 Nd1 O14 108.71(10) . . ?
O5 Nd1 O14 157.69(9) . . ?
O13 Nd1 O7 70.67(10) . . ?
O11 Nd1 O7 102.32(11) . . ?
O4 Nd1 O7 65.16(11) . . ?
O8 Nd1 O7 48.64(10) . . ?
O1 Nd1 O7 125.85(10) . . ?
O2 Nd1 O7 124.29(11) . . ?
O5 Nd1 O7 64.29(11) . . ?
O14 Nd1 O7 110.05(10) . . ?
O13 Nd1 N8 177.29(10) . . ?
O11 Nd1 N8 71.89(10) . . ?
O4 Nd1 N8 116.89(10) . . ?
O8 Nd1 N8 67.67(11) . . ?
O1 Nd1 N8 111.84(10) . . ?
O2 Nd1 N8 70.54(10) . . ?
O5 Nd1 N8 71.74(10) . . ?
O14 Nd1 N8 127.79(10) . . ?
O7 Nd1 N8 111.69(11) . . ?
O13 Nd1 O10 66.95(10) . . ?
O11 Nd1 O10 48.89(10) . . ?
O4 Nd1 O10 117.75(10) . . ?
O8 Nd1 O10 64.60(10) . . ?
O1 Nd1 O10 123.46(9) . . ?
O2 Nd1 O10 171.02(10) . . ?
O5 Nd1 O10 124.26(10) . . ?
O14 Nd1 O10 62.52(9) . . ?
O7 Nd1 O10 63.11(11) . . ?
N8 Nd1 O10 112.68(10) . . ?
O13 Nd1 N7 115.76(10) . . ?
O11 Nd1 N7 64.68(10) . . ?
O4 Nd1 N7 128.19(12) . . ?
O8 Nd1 N7 119.42(11) . . ?
O1 Nd1 N7 67.13(10) . . ?
O2 Nd1 N7 66.37(11) . . ?
O5 Nd1 N7 120.45(10) . . ?
O14 Nd1 N7 70.50(10) . . ?
O7 Nd1 N7 166.34(11) . . ?
N8 Nd1 N7 61.63(11) . . ?
O10 Nd1 N7 107.24(11) . . ?
N5 Co1 N1 97.44(14) . . ?
N5 Co1 N4 95.75(14) . . ?
N1 Co1 N4 166.23(14) . . ?
N5 Co1 N6 78.16(13) . . ?
N1 Co1 N6 96.48(14) . . ?
N4 Co1 N6 90.07(14) . . ?
N5 Co1 N2 95.61(14) . . ?
N1 Co1 N2 78.34(14) . . ?
N4 Co1 N2 96.47(14) . . ?
N6 Co1 N2 171.42(14) . . ?
N5 Co1 N3 171.96(15) . . ?
N1 Co1 N3 89.22(15) . . ?
N4 Co1 N3 77.97(14) . . ?
N6 Co1 N3 96.68(13) . . ?
N2 Co1 N3 90.13(14) . . ?
N9 O1 Nd1 97.5(2) . . ?
N9 O2 Nd1 96.4(2) . . ?
N10 O4 Nd1 98.0(2) . . ?
N10 O5 Nd1 95.2(2) . . ?
N11 O7 Nd1 95.0(2) . . ?
N11 O8 Nd1 99.6(3) . . ?
N12 O10 Nd1 94.0(2) . . ?
N12 O11 Nd1 100.1(3) . . ?
N13 O13 Nd1 99.4(2) . . ?
N13 O14 Nd1 93.7(2) . . ?
C37 N7 C48 117.1(4) . . ?
C37 N7 Nd1 123.1(3) . . ?
C48 N7 Nd1 119.8(3) . . ?
C46 N8 C47 117.7(3) . . ?
C46 N8 Nd1 121.2(3) . . ?
C47 N8 Nd1 121.0(3) . . ?
O3 N9 O1 121.2(4) . . ?
O3 N9 O2 121.6(4) . . ?
O1 N9 O2 117.2(3) . . ?
O6 N10 O5 121.7(4) . . ?
O6 N10 O4 120.9(4) . . ?
O5 N10 O4 117.4(3) . . ?
O6 N10 Nd1 177.7(3) . . ?
O5 N10 Nd1 60.1(2) . . ?
O4 N10 Nd1 57.3(2) . . ?
O9 N11 O7 122.3(4) . . ?
O9 N11 O8 121.0(4) . . ?
O7 N11 O8 116.6(4) . . ?
O12 N12 O10 122.4(4) . . ?
O12 N12 O11 120.7(4) . . ?
O10 N12 O11 116.9(4) . . ?
O15 N13 O14 121.9(4) . . ?
O15 N13 O13 120.8(4) . . ?
O14 N13 O13 117.3(3) . . ?
O15 N13 Nd1 176.0(3) . . ?
O14 N13 Nd1 61.4(2) . . ?
O13 N13 Nd1 55.95(17) . . ?
C1 N1 C12 118.0(4) . . ?
C1 N1 Co1 127.9(3) . . ?
C12 N1 Co1 113.4(3) . . ?
C10 N2 C11 117.6(4) . . ?
C10 N2 Co1 129.2(3) . . ?
C11 N2 Co1 113.0(3) . . ?
C13 N3 C24 118.2(4) . . ?
C13 N3 Co1 128.3(3) . . ?
C24 N3 Co1 113.3(3) . . ?
C22 N4 C23 117.9(4) . . ?
C22 N4 Co1 128.5(3) . . ?
C23 N4 Co1 113.6(3) . . ?
C25 N5 C36 117.9(4) . . ?
C25 N5 Co1 128.2(3) . . ?
C36 N5 Co1 113.8(3) . . ?
C34 N6 C35 117.2(4) . . ?
C34 N6 Co1 129.2(3) . . ?
C35 N6 Co1 113.6(3) . . ?
N1 C1 C2 123.0(5) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 C12 116.7(5) . . ?
C3 C4 C5 124.7(5) . . ?
C12 C4 C5 118.6(5) . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 120.9(5) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C11 C7 C8 116.8(4) . . ?
C11 C7 C6 119.6(4) . . ?
C8 C7 C6 123.6(5) . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 119.0(5) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
N2 C10 C9 123.3(4) . . ?
N2 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
N2 C11 C7 123.6(4) . . ?
N2 C11 C12 117.3(4) . . ?
C7 C11 C12 119.0(4) . . ?
N1 C12 C4 122.9(4) . . ?
N1 C12 C11 117.0(4) . . ?
C4 C12 C11 120.1(4) . . ?
N3 C13 C14 123.3(5) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 118.3(6) . . ?
C15 C14 H14A 120.9 . . ?
C13 C14 H14A 120.9 . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C15 C16 C24 117.3(5) . . ?
C15 C16 C17 124.0(5) . . ?
C24 C16 C17 118.8(5) . . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 121.6(5) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C20 C19 C23 116.3(5) . . ?
C20 C19 C18 124.8(5) . . ?
C23 C19 C18 118.9(6) . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 119.1(6) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
N4 C22 C21 122.7(5) . . ?
N4 C22 H22A 118.6 . . ?
C21 C22 H22A 118.6 . . ?
N4 C23 C19 123.3(5) . . ?
N4 C23 C24 117.5(4) . . ?
C19 C23 C24 119.3(5) . . ?
N3 C24 C16 122.1(5) . . ?
N3 C24 C23 117.6(4) . . ?
C16 C24 C23 120.3(5) . . ?
N5 C25 C26 122.8(4) . . ?
N5 C25 H25A 118.6 . . ?
C26 C25 H25A 118.6 . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
C26 C27 C28 119.7(4) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C36 C28 C27 117.2(4) . . ?
C36 C28 C29 119.2(4) . . ?
C27 C28 C29 123.7(4) . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C29 C30 C31 121.1(4) . . ?
C29 C30 H30A 119.5 . . ?
C31 C30 H30A 119.5 . . ?
C35 C31 C32 117.2(4) . . ?
C35 C31 C30 118.9(4) . . ?
C32 C31 C30 123.9(4) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C32 C33 C34 119.0(4) . . ?
C32 C33 H33A 120.5 . . ?
C34 C33 H33A 120.5 . . ?
N6 C34 C33 123.7(4) . . ?
N6 C34 H34A 118.2 . . ?
C33 C34 H34A 118.2 . . ?
N6 C35 C31 123.2(4) . . ?
N6 C35 C36 116.6(4) . . ?
C31 C35 C36 120.2(4) . . ?
N5 C36 C28 123.1(4) . . ?
N5 C36 C35 117.4(4) . . ?
C28 C36 C35 119.4(4) . . ?
N7 C37 C38 124.8(4) . . ?
N7 C37 H37A 117.6 . . ?
C38 C37 H37A 117.6 . . ?
C39 C38 C37 118.4(5) . . ?
C39 C38 H38A 120.8 . . ?
C37 C38 H38A 120.8 . . ?
C38 C39 C40 119.4(5) . . ?
C38 C39 H39A 120.3 . . ?
C40 C39 H39A 120.3 . . ?
C39 C40 C48 118.4(4) . . ?
C39 C40 C41 122.4(4) . . ?
C48 C40 C41 119.2(4) . . ?
C42 C41 C40 121.1(5) . . ?
C42 C41 H41A 119.5 . . ?
C40 C41 H41A 119.5 . . ?
C41 C42 C43 121.3(4) . . ?
C41 C42 H42A 119.4 . . ?
C43 C42 H42A 119.4 . . ?
C44 C43 C47 118.2(4) . . ?
C44 C43 C42 122.2(4) . . ?
C47 C43 C42 119.6(4) . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 H44A 120.2 . . ?
C43 C44 H44A 120.2 . . ?
C44 C45 C46 118.5(4) . . ?
C44 C45 H45A 120.8 . . ?
C46 C45 H45A 120.8 . . ?
N8 C46 C45 123.9(4) . . ?
N8 C46 H46A 118 . . ?
C45 C46 H46A 118 . . ?
N8 C47 C43 122.0(4) . . ?
N8 C47 C48 119.0(4) . . ?
C43 C47 C48 119.0(4) . . ?
N7 C48 C40 121.9(4) . . ?
N7 C48 C47 118.3(4) . . ?
C40 C48 C47 119.9(4) . . ?
N14 C49 C50 178.6(7) . . ?
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 179.6(8) . . ?
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 179.0(9) . . ?
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 2.525(3) . ?
Nd1 O11 2.542(3) . ?
Nd1 O4 2.558(3) . ?
Nd1 O8 2.563(3) . ?
Nd1 O1 2.597(3) . ?
Nd1 O2 2.619(3) . ?
Nd1 O5 2.620(3) . ?
Nd1 O14 2.645(3) . ?
Nd1 O7 2.663(3) . ?
Nd1 N8 2.665(3) . ?
Nd1 O10 2.684(3) . ?
Nd1 N7 2.698(4) . ?
Co1 N5 2.113(3) . ?
Co1 N1 2.115(4) . ?
Co1 N4 2.129(4) . ?
Co1 N6 2.134(4) . ?
Co1 N2 2.138(4) . ?
Co1 N3 2.151(4) . ?
O1 N9 1.264(4) . ?
O2 N9 1.266(5) . ?
O3 N9 1.236(4) . ?
O4 N10 1.270(4) . ?
O5 N10 1.265(4) . ?
O6 N10 1.232(4) . ?
O7 N11 1.263(5) . ?
O8 N11 1.268(5) . ?
O9 N11 1.233(5) . ?
O10 N12 1.258(5) . ?
O11 N12 1.284(5) . ?
O12 N12 1.235(5) . ?
O13 N13 1.271(5) . ?
O14 N13 1.269(4) . ?
O15 N13 1.231(4) . ?
N7 C37 1.323(6) . ?
N7 C48 1.375(5) . ?
N8 C46 1.329(5) . ?
N8 C47 1.361(5) . ?
N1 C1 1.335(6) . ?
N1 C12 1.363(6) . ?
N2 C10 1.334(6) . ?
N2 C11 1.351(5) . ?
N3 C13 1.332(6) . ?
N3 C24 1.353(6) . ?
N4 C22 1.321(6) . ?
N4 C23 1.367(6) . ?
N5 C25 1.324(6) . ?
N5 C36 1.366(5) . ?
N6 C34 1.324(6) . ?
N6 C35 1.367(5) . ?
C1 C2 1.396(7) . ?
C1 H1A 0.95 . ?
C2 C3 1.367(7) . ?
C2 H2A 0.95 . ?
C3 C4 1.409(7) . ?
C3 H3A 0.95 . ?
C4 C12 1.411(7) . ?
C4 C5 1.427(7) . ?
C5 C6 1.349(8) . ?
C5 H5A 0.95 . ?
C6 C7 1.431(7) . ?
C6 H6A 0.95 . ?
C7 C11 1.403(6) . ?
C7 C8 1.412(7) . ?
C8 C9 1.373(7) . ?
C8 H8A 0.95 . ?
C9 C10 1.392(7) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.446(6) . ?
C13 C14 1.393(7) . ?
C13 H13A 0.95 . ?
C14 C15 1.361(8) . ?
C14 H14A 0.95 . ?
C15 C16 1.390(8) . ?
C15 H15A 0.95 . ?
C16 C24 1.412(6) . ?
C16 C17 1.430(8) . ?
C17 C18 1.346(9) . ?
C17 H17A 0.95 . ?
C18 C19 1.435(8) . ?
C18 H18A 0.95 . ?
C19 C20 1.395(9) . ?
C19 C23 1.411(7) . ?
C20 C21 1.364(9) . ?
C20 H20A 0.95 . ?
C21 C22 1.401(7) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.435(7) . ?
C25 C26 1.406(6) . ?
C25 H25A 0.95 . ?
C26 C27 1.368(6) . ?
C26 H26A 0.95 . ?
C27 C28 1.407(6) . ?
C27 H27A 0.95 . ?
C28 C36 1.403(6) . ?
C28 C29 1.434(7) . ?
C29 C30 1.353(7) . ?
C29 H29A 0.95 . ?
C30 C31 1.429(6) . ?
C30 H30A 0.95 . ?
C31 C35 1.403(6) . ?
C31 C32 1.407(6) . ?
C32 C33 1.369(6) . ?
C32 H32A 0.95 . ?
C33 C34 1.397(7) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.437(6) . ?
C37 C38 1.397(6) . ?
C37 H37A 0.95 . ?
C38 C39 1.366(7) . ?
C38 H38A 0.95 . ?
C39 C40 1.406(7) . ?
C39 H39A 0.95 . ?
C40 C48 1.410(6) . ?
C40 C41 1.441(7) . ?
C41 C42 1.340(7) . ?
C41 H41A 0.95 . ?
C42 C43 1.431(6) . ?
C42 H42A 0.95 . ?
C43 C44 1.404(6) . ?
C43 C47 1.419(6) . ?
C44 C45 1.364(6) . ?
C44 H44A 0.95 . ?
C45 C46 1.411(6) . ?
C45 H45A 0.95 . ?
C46 H46A 0.95 . ?
C47 C48 1.437(6) . ?
N14 C49 1.132(9) . ?
N15 C51 1.128(7) . ?
N16 C53 1.116(9) . ?
C49 C50 1.453(10) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 C52 1.446(9) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C54 1.441(9) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
