# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoTb
_database_code_depnum_ccdc_archive 'CCDC 2212844'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2015-08-31T21:01:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, N5 O15 Tb'
_chemical_formula_sum            'C36 H24 Co N11 O15 Tb'
_chemical_formula_weight         1068.51

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   17.8139(6)
_cell_length_b                   12.4929(4)
_cell_length_c                   19.4102(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.7820(10)
_cell_angle_gamma                90
_cell_volume                     4038.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      31.73

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2116

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.4828
_exptl_absorpt_correction_T_max  0.7464

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_number            61178
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         32.607
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.98
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.98
_reflns_Friedel_coverage         0
_reflns_number_total             14431
_reflns_number_gt                11311
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14431
_refine_ls_number_parameters     629
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.734
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.103

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.06851(2) 0.14761(2) 0.30426(2) 0.02059(3) Uani 1 1 d . . . . .
Co1 Co 0.64845(2) 0.21391(2) 0.38361(2) 0.01805(6) Uani 1 1 d . . . . .
O1 O 0.12024(12) -0.00600(14) 0.38629(10) 0.0415(5) Uani 1 1 d D . . . .
O2 O 0.04109(11) -0.04570(14) 0.27688(10) 0.0352(4) Uani 1 1 d D . . . .
O3 O 0.09474(13) -0.17258(14) 0.35601(11) 0.0453(5) Uani 1 1 d D . . . .
N7 N 0.08607(12) -0.07808(16) 0.34010(11) 0.0309(4) Uani 1 1 d D . . . .
O4 O 0.19346(17) 0.2149(3) 0.39313(14) 0.0254(5) Uani 0.81 1 d D . P A 1
O5 O 0.10246(15) 0.1896(3) 0.44131(17) 0.0287(6) Uani 0.81 1 d D . P A 1
O6 O 0.22299(11) 0.23523(18) 0.51087(10) 0.0450(5) Uani 0.81 1 d D . P A 1
N8 N 0.17425(11) 0.21328(16) 0.45040(10) 0.0260(4) Uani 0.81 1 d D . P A 1
O42 O 0.2003(9) 0.1826(10) 0.3988(7) 0.029(4) Uiso 0.19 1 d D . P A 2
O52 O 0.0996(6) 0.2174(9) 0.4321(7) 0.018(3) Uiso 0.19 1 d D . P A 2
O62 O 0.22299(11) 0.23523(18) 0.51087(10) 0.0450(5) Uani 0.19 1 d D . P A 2
N82 N 0.17425(11) 0.21328(16) 0.45040(10) 0.0260(4) Uani 0.19 1 d D . P A 2
O7 O -0.07208(10) 0.14255(15) 0.22065(11) 0.0362(4) Uani 1 1 d . . . . .
O8 O -0.05001(10) 0.11265(14) 0.33574(10) 0.0301(3) Uani 1 1 d . . . . .
O9 O -0.17294(10) 0.11438(15) 0.25692(12) 0.0414(5) Uani 1 1 d . . . . .
O10 O 0.1778(14) 0.0918(16) 0.2681(11) 0.045(3) Uani 0.59 1 d D . P A 1
O11 O 0.0634(10) 0.1267(9) 0.1738(7) 0.041(2) Uani 0.59 1 d D . P A 1
O12 O 0.1680(5) 0.1085(6) 0.1454(4) 0.0713(18) Uani 0.59 1 d D . P A 1
N10 N 0.1369(7) 0.1176(6) 0.1912(6) 0.0438(18) Uani 0.59 1 d D . P A 1
O102 O 0.178(2) 0.114(2) 0.2597(17) 0.049(5) Uani 0.41 1 d D U P A 2
O112 O 0.0647(14) 0.0991(12) 0.1826(9) 0.034(2) Uani 0.41 1 d D U P A 2
O122 O 0.1688(8) 0.0431(10) 0.1583(6) 0.099(4) Uani 0.41 1 d D U P A 2
N102 N 0.1384(9) 0.0767(8) 0.1998(8) 0.045(3) Uani 0.41 1 d D U P A 2
O13 O 0.0743(2) 0.3138(2) 0.24299(18) 0.0480(7) Uani 0.77 1 d . . P A 1
O14 O 0.0158(2) 0.3269(2) 0.32235(18) 0.0296(6) Uani 0.77 1 d . . P A 1
O15 O 0.01940(13) 0.46424(15) 0.25277(12) 0.0474(5) Uani 0.77 1 d . . P A 1
N11 N 0.03648(13) 0.37216(17) 0.27216(12) 0.0320(4) Uani 0.77 1 d . . P A 1
O132 O 0.1052(7) 0.3272(9) 0.2729(6) 0.045(3) Uiso 0.23 1 d . . P A 2
O142 O 0.0010(8) 0.3190(12) 0.2993(7) 0.044(4) Uiso 0.23 1 d . . P A 2
O152 O 0.01940(13) 0.46424(15) 0.25277(12) 0.0474(5) Uani 0.23 1 d . . P A 2
N112 N 0.03648(13) 0.37216(17) 0.27216(12) 0.0320(4) Uani 0.23 1 d . . P A 2
N1 N 0.52341(10) 0.19139(14) 0.35958(10) 0.0209(3) Uani 1 1 d . . . . .
N2 N 0.64624(11) 0.15332(14) 0.48624(10) 0.0220(3) Uani 1 1 d . . . . .
N3 N 0.64456(11) 0.37266(14) 0.42605(10) 0.0216(3) Uani 1 1 d . . . . .
N4 N 0.77301(10) 0.25261(14) 0.43222(9) 0.0204(3) Uani 1 1 d . . . . .
N5 N 0.66438(10) 0.06277(14) 0.33953(9) 0.0199(3) Uani 1 1 d . . . . .
N6 N 0.63931(10) 0.25703(14) 0.27514(9) 0.0186(3) Uani 1 1 d . . . . .
N9 N -0.10082(11) 0.12324(15) 0.27013(12) 0.0280(4) Uani 1 1 d . . . . .
C1 C 0.46310(13) 0.20444(18) 0.29608(13) 0.0265(4) Uani 1 1 d . . . . .
H1A H 0.475 0.2161 0.2527 0.032 Uiso 1 1 calc R U . . .
C2 C 0.38252(14) 0.2016(2) 0.29050(14) 0.0336(5) Uani 1 1 d . . . . .
H2A H 0.341 0.2103 0.2439 0.04 Uiso 1 1 calc R U . . .
C3 C 0.36374(14) 0.1864(2) 0.35201(15) 0.0337(5) Uani 1 1 d . . . . .
H3A H 0.3093 0.1865 0.3488 0.04 Uiso 1 1 calc R U . . .
C4 C 0.42594(14) 0.17055(19) 0.42037(14) 0.0277(5) Uani 1 1 d . . . . .
C5 C 0.41277(16) 0.1510(2) 0.48793(16) 0.0358(6) Uani 1 1 d . . . . .
H5A H 0.3596 0.1533 0.4883 0.043 Uiso 1 1 calc R U . . .
C6 C 0.47426(16) 0.1293(2) 0.55111(15) 0.0368(6) Uani 1 1 d . . . . .
H6A H 0.4635 0.1158 0.5949 0.044 Uiso 1 1 calc R U . . .
C7 C 0.55565(15) 0.12637(19) 0.55320(13) 0.0284(5) Uani 1 1 d . . . . .
C8 C 0.62175(16) 0.0983(2) 0.61618(13) 0.0343(5) Uani 1 1 d . . . . .
H8A H 0.6141 0.0797 0.6607 0.041 Uiso 1 1 calc R U . . .
C9 C 0.69716(16) 0.0981(2) 0.61274(13) 0.0349(5) Uani 1 1 d . . . . .
H9A H 0.7422 0.0781 0.6545 0.042 Uiso 1 1 calc R U . . .
C10 C 0.70722(14) 0.1276(2) 0.54702(13) 0.0293(5) Uani 1 1 d . . . . .
H10A H 0.76 0.1293 0.5458 0.035 Uiso 1 1 calc R U . . .
C11 C 0.57090(13) 0.15092(17) 0.48861(12) 0.0216(4) Uani 1 1 d . . . . .
C12 C 0.50527(12) 0.17308(17) 0.42124(12) 0.0212(4) Uani 1 1 d . . . . .
C13 C 0.58221(14) 0.43513(18) 0.41967(13) 0.0274(5) Uani 1 1 d . . . . .
H13A H 0.531 0.4153 0.3856 0.033 Uiso 1 1 calc R U . . .
C14 C 0.58814(15) 0.5288(2) 0.46071(14) 0.0330(5) Uani 1 1 d . . . . .
H14A H 0.5422 0.5723 0.4533 0.04 Uiso 1 1 calc R U . . .
C15 C 0.66119(16) 0.5572(2) 0.51185(13) 0.0329(5) Uani 1 1 d . . . . .
H15A H 0.6658 0.6189 0.5417 0.04 Uiso 1 1 calc R U . . .
C16 C 0.72913(14) 0.49426(18) 0.51956(12) 0.0264(4) Uani 1 1 d . . . . .
C17 C 0.80794(16) 0.5199(2) 0.56923(13) 0.0337(5) Uani 1 1 d . . . . .
H17A H 0.8152 0.5789 0.6018 0.04 Uiso 1 1 calc R U . . .
C18 C 0.87249(15) 0.4614(2) 0.57067(13) 0.0341(5) Uani 1 1 d . . . . .
H18A H 0.9244 0.4807 0.6037 0.041 Uiso 1 1 calc R U . . .
C19 C 0.86372(13) 0.37092(18) 0.52322(12) 0.0260(4) Uani 1 1 d . . . . .
C20 C 0.92860(14) 0.3107(2) 0.51870(14) 0.0331(5) Uani 1 1 d . . . . .
H20A H 0.982 0.3289 0.5488 0.04 Uiso 1 1 calc R U . . .
C21 C 0.91525(13) 0.2266(2) 0.47156(14) 0.0327(5) Uani 1 1 d . . . . .
H21A H 0.959 0.1874 0.4671 0.039 Uiso 1 1 calc R U . . .
C22 C 0.83597(13) 0.19845(19) 0.42949(13) 0.0267(4) Uani 1 1 d . . . . .
H22A H 0.827 0.1382 0.3978 0.032 Uiso 1 1 calc R U . . .
C23 C 0.78631(12) 0.33948(16) 0.47729(11) 0.0204(4) Uani 1 1 d . . . . .
C24 C 0.71772(13) 0.40310(17) 0.47455(11) 0.0215(4) Uani 1 1 d . . . . .
C25 C 0.67535(13) -0.03301(17) 0.37131(13) 0.0248(4) Uani 1 1 d . . . . .
H25A H 0.6805 -0.0374 0.4216 0.03 Uiso 1 1 calc R U . . .
C26 C 0.67974(14) -0.12759(18) 0.33463(14) 0.0280(5) Uani 1 1 d . . . . .
H26A H 0.6871 -0.1946 0.3593 0.034 Uiso 1 1 calc R U . . .
C27 C 0.67316(14) -0.12176(18) 0.26231(14) 0.0275(5) Uani 1 1 d . . . . .
H27A H 0.6762 -0.1851 0.2363 0.033 Uiso 1 1 calc R U . . .
C28 C 0.66195(12) -0.02217(17) 0.22649(12) 0.0222(4) Uani 1 1 d . . . . .
C29 C 0.65499(14) -0.00934(19) 0.15132(13) 0.0289(5) Uani 1 1 d . . . . .
H29A H 0.6582 -0.0707 0.1235 0.035 Uiso 1 1 calc R U . . .
C30 C 0.64399(13) 0.08808(19) 0.11877(12) 0.0269(4) Uani 1 1 d . . . . .
H30A H 0.6401 0.0944 0.0689 0.032 Uiso 1 1 calc R U . . .
C31 C 0.63812(12) 0.18201(17) 0.15931(11) 0.0204(4) Uani 1 1 d . . . . .
C32 C 0.62446(13) 0.28525(18) 0.12809(12) 0.0241(4) Uani 1 1 d . . . . .
H32A H 0.619 0.2958 0.0781 0.029 Uiso 1 1 calc R U . . .
C33 C 0.61921(14) 0.37047(18) 0.17085(13) 0.0258(4) Uani 1 1 d . . . . .
H33A H 0.6103 0.4406 0.1507 0.031 Uiso 1 1 calc R U . . .
C34 C 0.62709(13) 0.35321(17) 0.24426(12) 0.0229(4) Uani 1 1 d . . . . .
H34A H 0.6235 0.4129 0.2732 0.028 Uiso 1 1 calc R U . . .
C35 C 0.64473(11) 0.17208(16) 0.23338(11) 0.0182(4) Uani 1 1 d . . . . .
C36 C 0.65733(11) 0.06806(16) 0.26765(11) 0.0183(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O10 2.40(3) . ?
Tb1 O13 2.413(3) . ?
Tb1 O112 2.416(19) . ?
Tb1 O4 2.432(3) . ?
Tb1 O102 2.44(4) . ?
Tb1 O8 2.4365(16) . ?
Tb1 O142 2.441(15) . ?
Tb1 O42 2.452(16) . ?
Tb1 O1 2.4547(18) . ?
Tb1 O7 2.4547(17) . ?
Tb1 O132 2.472(12) . ?
Tb1 O2 2.4837(17) . ?
Co1 N6 2.1228(17) . ?
Co1 N1 2.1263(17) . ?
Co1 N5 2.1330(17) . ?
Co1 N4 2.1358(17) . ?
Co1 N2 2.1444(18) . ?
Co1 N3 2.1581(18) . ?
O1 N7 1.264(3) . ?
O2 N7 1.270(3) . ?
O3 N7 1.216(3) . ?
O4 N8 1.274(3) . ?
O5 N8 1.263(3) . ?
O6 N8 1.218(2) . ?
O42 N82 1.302(11) . ?
O52 N82 1.250(10) . ?
O62 N82 1.218(2) . ?
O7 N9 1.262(3) . ?
O8 N9 1.281(3) . ?
O9 N9 1.223(2) . ?
O10 N10 1.45(2) . ?
O11 N10 1.236(19) . ?
O12 N10 1.208(13) . ?
O102 N102 1.22(3) . ?
O112 N102 1.26(3) . ?
O122 N102 1.196(18) . ?
O13 N11 1.255(4) . ?
O14 N11 1.288(4) . ?
O15 N11 1.215(3) . ?
O132 N112 1.342(12) . ?
O142 N112 1.163(15) . ?
O152 N112 1.215(3) . ?
N1 C1 1.327(3) . ?
N1 C12 1.365(3) . ?
N2 C10 1.329(3) . ?
N2 C11 1.359(3) . ?
N3 C13 1.327(3) . ?
N3 C24 1.363(3) . ?
N4 C22 1.327(3) . ?
N4 C23 1.361(3) . ?
N5 C25 1.328(3) . ?
N5 C36 1.357(3) . ?
N6 C34 1.326(3) . ?
N6 C35 1.359(3) . ?
C1 C2 1.401(3) . ?
C1 H1A 0.95 . ?
C2 C3 1.363(4) . ?
C2 H2A 0.95 . ?
C3 C4 1.409(3) . ?
C3 H3A 0.95 . ?
C4 C12 1.408(3) . ?
C4 C5 1.433(3) . ?
C5 C6 1.350(4) . ?
C5 H5A 0.95 . ?
C6 C7 1.436(3) . ?
C6 H6A 0.95 . ?
C7 C11 1.408(3) . ?
C7 C8 1.408(4) . ?
C8 C9 1.368(4) . ?
C8 H8A 0.95 . ?
C9 C10 1.399(3) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.438(3) . ?
C13 C14 1.399(3) . ?
C13 H13A 0.95 . ?
C14 C15 1.374(4) . ?
C14 H14A 0.95 . ?
C15 C16 1.406(3) . ?
C15 H15A 0.95 . ?
C16 C24 1.405(3) . ?
C16 C17 1.429(3) . ?
C17 C18 1.354(4) . ?
C17 H17A 0.95 . ?
C18 C19 1.431(3) . ?
C18 H18A 0.95 . ?
C19 C23 1.407(3) . ?
C19 C20 1.408(3) . ?
C20 C21 1.357(4) . ?
C20 H20A 0.95 . ?
C21 C22 1.403(3) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.443(3) . ?
C25 C26 1.396(3) . ?
C25 H25A 0.95 . ?
C26 C27 1.369(4) . ?
C26 H26A 0.95 . ?
C27 C28 1.405(3) . ?
C27 H27A 0.95 . ?
C28 C36 1.401(3) . ?
C28 C29 1.429(3) . ?
C29 C30 1.353(3) . ?
C29 H29A 0.95 . ?
C30 C31 1.437(3) . ?
C30 H30A 0.95 . ?
C31 C35 1.406(3) . ?
C31 C32 1.409(3) . ?
C32 C33 1.373(3) . ?
C32 H32A 0.95 . ?
C33 C34 1.398(3) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.441(3) . ?

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
O10 Tb1 O13 85.7(5) . . ?
O10 Tb1 O4 71.0(5) . . ?
O13 Tb1 O4 82.16(12) . . ?
O112 Tb1 O102 50.0(9) . . ?
O10 Tb1 O8 152.6(5) . . ?
O13 Tb1 O8 118.04(9) . . ?
O112 Tb1 O8 118.3(5) . . ?
O4 Tb1 O8 122.73(7) . . ?
O102 Tb1 O8 159.1(7) . . ?
O112 Tb1 O142 109.8(5) . . ?
O102 Tb1 O142 125.5(8) . . ?
O8 Tb1 O142 73.1(4) . . ?
O112 Tb1 O42 117.6(6) . . ?
O102 Tb1 O42 67.7(8) . . ?
O8 Tb1 O42 121.9(3) . . ?
O142 Tb1 O42 101.6(4) . . ?
O10 Tb1 O1 78.8(5) . . ?
O13 Tb1 O1 156.99(10) . . ?
O112 Tb1 O1 108.2(4) . . ?
O4 Tb1 O1 76.80(9) . . ?
O102 Tb1 O1 86.2(7) . . ?
O8 Tb1 O1 81.75(7) . . ?
O142 Tb1 O1 141.1(3) . . ?
O42 Tb1 O1 67.3(3) . . ?
O10 Tb1 O7 122.9(5) . . ?
O13 Tb1 O7 84.73(10) . . ?
O112 Tb1 O7 71.3(5) . . ?
O4 Tb1 O7 160.10(9) . . ?
O102 Tb1 O7 121.3(7) . . ?
O8 Tb1 O7 52.39(6) . . ?
O142 Tb1 O7 67.9(3) . . ?
O42 Tb1 O7 168.7(3) . . ?
O1 Tb1 O7 117.96(6) . . ?
O112 Tb1 O132 84.6(4) . . ?
O102 Tb1 O132 75.6(7) . . ?
O8 Tb1 O132 123.5(3) . . ?
O142 Tb1 O132 50.5(5) . . ?
O42 Tb1 O132 75.9(4) . . ?
O1 Tb1 O132 142.9(3) . . ?
O7 Tb1 O132 99.1(3) . . ?
O10 Tb1 O2 76.9(5) . . ?
O13 Tb1 O2 140.42(9) . . ?
O112 Tb1 O2 67.2(3) . . ?
O4 Tb1 O2 123.30(9) . . ?
O102 Tb1 O2 83.1(7) . . ?
O8 Tb1 O2 75.95(6) . . ?
O142 Tb1 O2 142.0(3) . . ?
O42 Tb1 O2 113.4(3) . . ?
O1 Tb1 O2 51.59(6) . . ?
O7 Tb1 O2 75.91(6) . . ?
O132 Tb1 O2 151.5(3) . . ?
N6 Co1 N1 96.33(7) . . ?
N6 Co1 N5 78.53(7) . . ?
N1 Co1 N5 94.19(7) . . ?
N6 Co1 N4 94.75(6) . . ?
N1 Co1 N4 165.96(7) . . ?
N5 Co1 N4 96.46(7) . . ?
N6 Co1 N2 172.18(7) . . ?
N1 Co1 N2 78.11(7) . . ?
N5 Co1 N2 96.26(7) . . ?
N4 Co1 N2 91.62(7) . . ?
N6 Co1 N3 98.27(7) . . ?
N1 Co1 N3 91.85(7) . . ?
N5 Co1 N3 173.44(7) . . ?
N4 Co1 N3 78.02(7) . . ?
N2 Co1 N3 87.48(7) . . ?
N7 O1 Tb1 96.97(13) . . ?
N7 O2 Tb1 95.40(13) . . ?
O3 N7 O1 121.7(2) . . ?
O3 N7 O2 122.3(2) . . ?
O1 N7 O2 115.99(19) . . ?
O3 N7 Tb1 178.89(18) . . ?
O1 N7 Tb1 57.34(11) . . ?
O2 N7 Tb1 58.69(11) . . ?
N8 O4 Tb1 98.72(16) . . ?
N8 O5 Tb1 92.71(17) . . ?
O6 N8 O5 121.9(2) . . ?
O6 N8 O4 121.1(2) . . ?
O5 N8 O4 117.0(2) . . ?
O6 N8 Tb1 174.82(16) . . ?
O5 N8 Tb1 61.61(16) . . ?
O4 N8 Tb1 55.65(14) . . ?
N82 O42 Tb1 96.9(8) . . ?
N82 O52 Tb1 96.1(7) . . ?
O62 N82 O52 125.9(7) . . ?
O62 N82 O42 118.7(7) . . ?
O52 N82 O42 115.3(9) . . ?
O62 N82 Tb1 174.82(16) . . ?
O52 N82 Tb1 58.7(7) . . ?
O42 N82 Tb1 56.7(7) . . ?
N9 O7 Tb1 95.50(13) . . ?
N9 O8 Tb1 95.83(13) . . ?
N10 O10 Tb1 94.2(12) . . ?
N10 O11 Tb1 94.4(9) . . ?
O12 N10 O11 121.7(12) . . ?
O12 N10 O10 122.9(14) . . ?
O11 N10 O10 113.6(14) . . ?
O12 N10 Tb1 177.1(7) . . ?
O11 N10 Tb1 60.3(8) . . ?
O10 N10 Tb1 55.9(11) . . ?
N102 O102 Tb1 98(2) . . ?
N102 O112 Tb1 97.5(11) . . ?
O122 N102 O102 122(2) . . ?
O122 N102 O112 125.1(16) . . ?
O102 N102 O112 111(2) . . ?
O122 N102 Tb1 177.0(11) . . ?
O102 N102 Tb1 57.2(18) . . ?
O112 N102 Tb1 56.6(10) . . ?
N11 O13 Tb1 98.86(17) . . ?
N11 O14 Tb1 93.69(18) . . ?
O15 N11 O13 121.7(2) . . ?
O15 N11 O14 122.8(3) . . ?
O13 N11 O14 115.4(2) . . ?
O15 N11 Tb1 174.65(17) . . ?
O13 N11 Tb1 55.69(15) . . ?
O14 N11 Tb1 59.86(16) . . ?
N112 O132 Tb1 93.6(6) . . ?
N112 O142 Tb1 100.4(9) . . ?
O142 N112 O152 124.3(8) . . ?
O142 N112 O132 113.3(9) . . ?
O152 N112 O132 121.8(5) . . ?
O142 N112 Tb1 56.3(7) . . ?
O152 N112 Tb1 174.65(17) . . ?
O132 N112 Tb1 58.7(5) . . ?
C1 N1 C12 118.00(18) . . ?
C1 N1 Co1 128.87(15) . . ?
C12 N1 Co1 112.66(14) . . ?
C10 N2 C11 118.07(19) . . ?
C10 N2 Co1 129.15(15) . . ?
C11 N2 Co1 112.52(14) . . ?
C13 N3 C24 117.63(19) . . ?
C13 N3 Co1 130.11(16) . . ?
C24 N3 Co1 111.57(14) . . ?
C22 N4 C23 118.39(18) . . ?
C22 N4 Co1 128.85(15) . . ?
C23 N4 Co1 112.40(13) . . ?
C25 N5 C36 117.76(18) . . ?
C25 N5 Co1 129.02(15) . . ?
C36 N5 Co1 113.10(13) . . ?
C34 N6 C35 118.22(18) . . ?
C34 N6 Co1 128.38(14) . . ?
C35 N6 Co1 113.37(13) . . ?
O9 N9 O7 122.5(2) . . ?
O9 N9 O8 121.2(2) . . ?
O7 N9 O8 116.25(18) . . ?
O9 N9 Tb1 178.50(18) . . ?
O7 N9 Tb1 58.50(11) . . ?
O8 N9 Tb1 57.77(10) . . ?
N1 C1 C2 122.6(2) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2A 120 . . ?
C1 C2 H2A 120 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C12 C4 C3 117.3(2) . . ?
C12 C4 C5 118.9(2) . . ?
C3 C4 C5 123.8(2) . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C11 C7 C8 117.5(2) . . ?
C11 C7 C6 118.8(2) . . ?
C8 C7 C6 123.8(2) . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 119.3(2) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
N2 C10 C9 123.0(2) . . ?
N2 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
N2 C11 C7 122.7(2) . . ?
N2 C11 C12 117.32(18) . . ?
C7 C11 C12 120.0(2) . . ?
N1 C12 C4 122.8(2) . . ?
N1 C12 C11 117.41(18) . . ?
C4 C12 C11 119.7(2) . . ?
N3 C13 C14 123.2(2) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 119.4(2) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C24 C16 C15 117.3(2) . . ?
C24 C16 C17 119.4(2) . . ?
C15 C16 C17 123.3(2) . . ?
C18 C17 C16 121.1(2) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C23 C19 C20 116.9(2) . . ?
C23 C19 C18 119.1(2) . . ?
C20 C19 C18 123.9(2) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 119.1(2) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
N4 C22 C21 122.6(2) . . ?
N4 C22 H22A 118.7 . . ?
C21 C22 H22A 118.7 . . ?
N4 C23 C19 122.55(19) . . ?
N4 C23 C24 117.62(18) . . ?
C19 C23 C24 119.77(19) . . ?
N3 C24 C16 123.2(2) . . ?
N3 C24 C23 117.48(18) . . ?
C16 C24 C23 119.32(19) . . ?
N5 C25 C26 123.5(2) . . ?
N5 C25 H25A 118.3 . . ?
C26 C25 H25A 118.3 . . ?
C27 C26 C25 118.6(2) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27A 120 . . ?
C28 C27 H27A 120 . . ?
C36 C28 C27 117.2(2) . . ?
C36 C28 C29 119.4(2) . . ?
C27 C28 C29 123.4(2) . . ?
C30 C29 C28 121.6(2) . . ?
C30 C29 H29A 119.2 . . ?
C28 C29 H29A 119.2 . . ?
C29 C30 C31 120.4(2) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C35 C31 C32 117.36(19) . . ?
C35 C31 C30 119.5(2) . . ?
C32 C31 C30 123.2(2) . . ?
C33 C32 C31 119.2(2) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 119.5(2) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
N6 C34 C33 122.8(2) . . ?
N6 C34 H34A 118.6 . . ?
C33 C34 H34A 118.6 . . ?
N6 C35 C31 122.89(19) . . ?
N6 C35 C36 117.47(18) . . ?
C31 C35 C36 119.64(18) . . ?
N5 C36 C28 122.98(19) . . ?
N5 C36 C35 117.45(17) . . ?
C28 C36 C35 119.58(18) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoTb_MeCN
_database_code_depnum_ccdc_archive 'CCDC 2295260'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2023-04-23T08:40:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, N5 O15 Tb, C2 H3 N'
_chemical_formula_sum            'C38 H27 Co N12 O15 Tb'
_chemical_formula_weight         1109.56
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   27.417(2)
_cell_length_b                   13.0209(12)
_cell_length_c                   27.138(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.446(3)
_cell_angle_gamma                90
_cell_volume                     9381.8(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.53

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             4408
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71086   27.439   13.037   27.114   89.997  104.411   90.000
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.926
_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_absorpt_correction_T_min  0.6248
_exptl_absorpt_correction_T_max  0.7452
_shelx_estimated_absorpt_T_min   0.655
_shelx_estimated_absorpt_T_max   0.831

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-3 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_number            70199
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.201
_diffrn_reflns_theta_max         25.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.97
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.97
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.97
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.97
_reflns_Friedel_coverage         0.91
_reflns_number_total             17064
_reflns_number_gt                13526
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 4-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.1000P)²+40.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17064
_refine_ls_number_parameters     1152
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2126
_refine_ls_wR_factor_gt          0.196
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.2
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 0 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0
_refine_diff_density_max         3.267
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.169

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.23440(4) 0.6264(5) -0.24472(4) 0.0404(3) Uani 1 1 d . . . . .
O1 O 0.3125(7) 0.5917(14) -0.1760(7) 0.060(5) Uani 1 1 d . U . . .
O2 O 0.2689(7) 0.4617(14) -0.2120(7) 0.055(5) Uani 1 1 d . U . . .
O3 O 0.3410(9) 0.4419(17) -0.1591(9) 0.086(6) Uani 1 1 d . U . . .
O4 O 0.1946(7) 0.4879(14) -0.3027(7) 0.059(4) Uani 1 1 d . U . . .
O5 O 0.1514(8) 0.6256(19) -0.3052(8) 0.085(6) Uani 1 1 d . U . . .
O6 O 0.1195(10) 0.489(2) -0.3480(12) 0.129(10) Uani 1 1 d . U . . .
O7 O 0.2012(6) 0.7989(13) -0.2587(7) 0.053(4) Uani 1 1 d . U . . .
O8 O 0.2809(6) 0.7840(12) -0.2267(7) 0.050(4) Uani 1 1 d . U . . .
O9 O 0.2498(8) 0.9376(13) -0.2427(7) 0.068(5) Uani 1 1 d . U . . .
O10 O 0.1685(9) 0.556(2) -0.2078(10) 0.094(7) Uani 1 1 d . U . . .
O11 O 0.2108(12) 0.669(2) -0.1667(10) 0.113(9) Uani 1 1 d . U . . .
O12 O 0.1478(9) 0.6128(19) -0.1415(9) 0.085(6) Uani 1 1 d . U . . .
O13 O 0.3050(7) 0.5823(14) -0.2835(7) 0.054(4) Uani 1 1 d . U . . .
O14 O 0.2472(7) 0.6784(14) -0.3288(7) 0.054(4) Uani 1 1 d . U . . .
O15 O 0.3122(7) 0.6410(18) -0.3560(7) 0.067(5) Uani 1 1 d . U . . .
N1 N 0.3090(8) 0.4991(16) -0.1816(8) 0.050(5) Uani 1 1 d . U . . .
N2 N 0.1553(9) 0.532(2) -0.3177(10) 0.074(7) Uani 1 1 d . U . . .
N3 N 0.2450(8) 0.8451(15) -0.2416(7) 0.047(5) Uani 1 1 d . U . . .
N4 N 0.1735(10) 0.616(2) -0.1697(10) 0.067(6) Uani 1 1 d . U . . .
N5 N 0.2888(7) 0.6355(18) -0.3223(7) 0.040(4) Uani 1 1 d . U . . .
Tb2 Tb 0.5 -0.1158(5) 0 0.0439(4) Uani 1 2 d S TU P . .
O16 O 0.4265(8) -0.1020(15) -0.0761(7) 0.068(5) Uani 1 1 d . U . . .
O17 O 0.4523(7) 0.0359(12) -0.0349(6) 0.049(4) Uani 1 1 d . U . . .
O18 O 0.3962(8) 0.0474(18) -0.1045(8) 0.082(6) Uani 1 1 d . U . . .
O19 O 0.4759(7) -0.0627(15) 0.0770(6) 0.057(4) Uani 1 1 d . U . . .
O20 O 0.4204(8) -0.1531(17) 0.0239(8) 0.077(6) Uani 1 1 d . U . . .
O21 O 0.4094(11) -0.123(2) 0.0986(10) 0.103(8) Uani 1 1 d . U . . .
O22 O 0.4821(9) -0.2800(17) -0.0415(8) 0.079(6) Uani 1 1 d . U . . .
O23 O 0.5 -0.426(3) 0 0.102(11) Uani 1 2 d S TU P . .
N6 N 0.4228(9) -0.0028(18) -0.0731(8) 0.055(5) Uani 1 1 d . U . . .
N7 N 0.4331(9) -0.114(2) 0.0679(9) 0.057(6) Uani 1 1 d . U . . .
N8 N 0.5 -0.335(3) 0 0.066(9) Uani 1 2 d S TU P . .
Tb3 Tb 0.97599(8) 0.9188(5) 0.49945(8) 0.0372(5) Uani 0.5 1 d D . P A -1
O24 O 0.92743(16) 0.8348(5) 0.4214(2) 0.054(2) Uiso 0.5 1 d D U P A -1
O25 O 0.94470(16) 0.7404(6) 0.4889(2) 0.054(2) Uiso 0.5 1 d D U P A -1
O26 O 0.89375(15) 0.6834(6) 0.4193(3) 0.054(2) Uiso 0.5 1 d D U P A -1
N9 N 0.92166(5) 0.7520(2) 0.44299(10) 0.054(2) Uiso 0.5 1 d D U P A -1
O27 O 0.8889(5) 0.9317(3) 0.5065(2) 0.054(2) Uiso 0.5 1 d D U P A -1
O28 O 0.9410(5) 0.8582(3) 0.5696(3) 0.054(2) Uiso 0.5 1 d D U P A -1
O29 O 0.8613(6) 0.8656(3) 0.5677(3) 0.054(2) Uiso 0.5 1 d D U P A -1
N10 N 0.8970(6) 0.88500(8) 0.54809(10) 0.054(2) Uiso 0.5 1 d D U P A -1
O30 O 0.9979(2) 1.0011(4) 0.4260(3) 0.054(2) Uiso 0.5 1 d D U P A -1
O31 O 0.9335(3) 1.0630(4) 0.4485(2) 0.054(2) Uiso 0.5 1 d D U P A -1
O32 O 0.9565(3) 1.1292(4) 0.3844(2) 0.054(2) Uiso 0.5 1 d D U P A -1
N11 N 0.96273(10) 1.06451(14) 0.41950(10) 0.054(2) Uiso 0.5 1 d D U P A -1
O33 O 1.0446(2) 0.8248(3) 0.5572(6) 0.054(2) Uiso 0.5 1 d D U P A -1
O34 O 1.0460(2) 0.8273(3) 0.4777(6) 0.054(2) Uiso 0.5 1 d D U P A -1
O35 O 1.1037(2) 0.7446(3) 0.5324(8) 0.054(2) Uiso 0.5 1 d D U P A -1
N12 N 1.06477(8) 0.79888(9) 0.5225(7) 0.054(2) Uiso 0.5 1 d D U P A -1
O36 O 0.9913(3) 1.0404(4) 0.5712(3) 0.054(2) Uiso 0.5 1 d D U P A -1
O37 O 1.0471(3) 1.0378(4) 0.5274(3) 0.054(2) Uiso 0.5 1 d D U P A -1
O38 O 1.0600(3) 1.1310(4) 0.5958(3) 0.054(2) Uiso 0.5 1 d D U P A -1
N13 N 1.03284(14) 1.07012(10) 0.56511(11) 0.054(2) Uiso 0.5 1 d D U P A -1
Co1 Co 0.40254(11) 0.5015(5) 0.14121(11) 0.0355(6) Uani 1 1 d . . . . .
N21 N 0.4238(8) 0.3632(15) 0.1105(6) 0.038(4) Uani 1 1 d . . . . .
N22 N 0.3897(8) 0.5413(14) 0.0617(7) 0.044(5) Uani 1 1 d . . . . .
N23 N 0.3732(7) 0.6376(17) 0.1662(7) 0.041(4) Uani 1 1 d . . . . .
N24 N 0.3263(8) 0.4658(14) 0.1284(7) 0.043(5) Uani 1 1 d . . . . .
N25 N 0.4771(5) 0.5528(14) 0.1644(6) 0.032(4) Uani 1 1 d . . . . .
N26 N 0.4235(7) 0.4498(14) 0.2173(7) 0.036(4) Uani 1 1 d . . . . .
C1 C 0.4439(10) 0.2764(18) 0.1329(10) 0.050(6) Uani 1 1 d . . . . .
H1A H 0.449218 0.272806 0.168772 0.06 Uiso 1 1 calc R U . . .
C2 C 0.4577(11) 0.1926(18) 0.1094(10) 0.054(7) Uani 1 1 d . . . . .
H2A H 0.471455 0.133017 0.12802 0.064 Uiso 1 1 calc R U . . .
C3 C 0.4509(16) 0.199(2) 0.0584(11) 0.078(11) Uani 1 1 d . . . . .
H3A H 0.457969 0.139919 0.040553 0.094 Uiso 1 1 calc R U . . .
C4 C 0.4348(15) 0.282(2) 0.0328(10) 0.078(10) Uani 1 1 d . . . . .
C5 C 0.4248(16) 0.298(3) -0.0206(15) 0.100(12) Uani 1 1 d . U . . .
H5A H 0.428872 0.239362 -0.040362 0.12 Uiso 1 1 calc R U . . .
C6 C 0.4102(18) 0.386(3) -0.0465(11) 0.100(13) Uani 1 1 d . . . . .
H6A H 0.410827 0.391661 -0.081204 0.12 Uiso 1 1 calc R U . . .
C7 C 0.3934(13) 0.472(2) -0.0199(10) 0.071(9) Uani 1 1 d . . . . .
C8 C 0.3748(12) 0.566(2) -0.0431(10) 0.063(8) Uani 1 1 d . . . . .
H8A H 0.370058 0.574775 -0.078705 0.076 Uiso 1 1 calc R U . . .
C9 C 0.3639(11) 0.643(2) -0.0144(10) 0.058(7) Uani 1 1 d . U . . .
H9A H 0.351567 0.707132 -0.029502 0.07 Uiso 1 1 calc R U . . .
C10 C 0.3713(9) 0.627(2) 0.0388(8) 0.048(5) Uani 1 1 d . . . . .
H10A H 0.362477 0.680969 0.058775 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4020(11) 0.463(2) 0.0334(9) 0.051(6) Uani 1 1 d . . . . .
C12 C 0.4206(11) 0.3660(18) 0.0596(10) 0.057(7) Uani 1 1 d . . . . .
C13 C 0.3968(9) 0.721(2) 0.1848(9) 0.048(6) Uani 1 1 d . . . . .
H13A H 0.43208 0.725114 0.18786 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3721(10) 0.8084(19) 0.2009(10) 0.053(6) Uani 1 1 d . . . . .
H14A H 0.39084 0.867868 0.214283 0.064 Uiso 1 1 calc R U . . .
C15 C 0.3240(11) 0.804(2) 0.1968(12) 0.063(8) Uani 1 1 d . . . . .
H15A H 0.307146 0.861167 0.207158 0.075 Uiso 1 1 calc R U . . .
C16 C 0.2961(10) 0.7123(18) 0.1762(11) 0.051(6) Uani 1 1 d . . . . .
C17 C 0.2432(11) 0.700(2) 0.1702(16) 0.090(12) Uani 1 1 d . . . . .
H17A H 0.224817 0.755749 0.179331 0.108 Uiso 1 1 calc R U . . .
C18 C 0.2180(11) 0.613(3) 0.1518(14) 0.087(11) Uani 1 1 d . . . . .
H18A H 0.183398 0.604199 0.150835 0.104 Uiso 1 1 calc R U . . .
C19 C 0.2465(12) 0.533(2) 0.1338(10) 0.060(7) Uani 1 1 d . . . . .
C20 C 0.2223(11) 0.442(2) 0.1140(11) 0.070(9) Uani 1 1 d . . . . .
H20A H 0.187321 0.432259 0.11073 0.084 Uiso 1 1 calc R U . . .
C21 C 0.2515(11) 0.3648(19) 0.0992(10) 0.059(7) Uani 1 1 d . . . . .
H21A H 0.23606 0.304362 0.082849 0.07 Uiso 1 1 calc R U . . .
C22 C 0.3016(9) 0.378(2) 0.1085(9) 0.052(6) Uani 1 1 d . . . . .
H22A H 0.321146 0.322561 0.100872 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2966(8) 0.5411(18) 0.1388(8) 0.039(5) Uani 1 1 d . . . . .
C24 C 0.3218(8) 0.634(2) 0.1600(8) 0.041(5) Uani 1 1 d . . . . .
C25 C 0.5040(9) 0.604(2) 0.1363(9) 0.050(7) Uani 1 1 d . . . . .
H25A H 0.489294 0.616323 0.101254 0.06 Uiso 1 1 calc R U . . .
C26 C 0.5536(8) 0.639(2) 0.1583(8) 0.045(6) Uani 1 1 d . . . . .
H26A H 0.571136 0.679189 0.139084 0.054 Uiso 1 1 calc R U . . .
C27 C 0.5750(8) 0.6143(18) 0.2064(8) 0.043(5) Uani 1 1 d . . . . .
H27A H 0.609108 0.633584 0.22004 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5502(8) 0.5615(18) 0.2384(9) 0.040(5) Uani 1 1 d . U . . .
C29 C 0.5719(8) 0.5364(16) 0.2888(8) 0.038(5) Uani 1 1 d . . . . .
H29A H 0.606065 0.553224 0.304052 0.045 Uiso 1 1 calc R U . . .
C30 C 0.5429(8) 0.4865(18) 0.3165(9) 0.043(5) Uani 1 1 d . . . . .
H30A H 0.556712 0.475002 0.351838 0.052 Uiso 1 1 calc R U . . .
C31 C 0.4942(8) 0.4527(16) 0.2946(8) 0.035(5) Uani 1 1 d . . . . .
C32 C 0.4632(10) 0.391(2) 0.3198(8) 0.048(6) Uani 1 1 d . . . . .
H32A H 0.47578 0.370369 0.354154 0.058 Uiso 1 1 calc R U . . .
C33 C 0.4169(8) 0.3655(19) 0.2940(8) 0.037(5) Uani 1 1 d . . . . .
H33A H 0.396284 0.327104 0.310624 0.045 Uiso 1 1 calc R U . . .
C34 C 0.3982(10) 0.393(2) 0.2438(10) 0.050(6) Uani 1 1 d . . . . .
H34A H 0.365397 0.369786 0.226911 0.06 Uiso 1 1 calc R U . . .
C35 C 0.4716(8) 0.4764(14) 0.2424(7) 0.031(5) Uani 1 1 d . . . . .
C36 C 0.5011(8) 0.5311(15) 0.2139(7) 0.031(4) Uani 1 1 d . . . . .
Co2 Co 0.34925(10) 0.0106(5) -0.37163(10) 0.0320(6) Uani 1 1 d . . . . .
N31 N 0.3693(7) -0.1297(17) -0.4031(6) 0.041(4) Uani 1 1 d . . . . .
N32 N 0.3222(9) 0.037(2) -0.4520(9) 0.061(6) Uani 1 1 d . . . . .
N33 N 0.2748(6) -0.0263(12) -0.3697(7) 0.033(4) Uani 1 1 d . . . . .
N34 N 0.3245(7) 0.1562(15) -0.3469(7) 0.039(5) Uani 1 1 d . . . . .
N35 N 0.3850(7) -0.0297(14) -0.2972(7) 0.039(4) Uani 1 1 d . . . . .
N36 N 0.4230(7) 0.0626(15) -0.3648(8) 0.043(5) Uani 1 1 d . . . . .
C37 C 0.3931(10) -0.2098(19) -0.3793(10) 0.058(7) Uani 1 1 d . . . . .
H37A H 0.399088 -0.213333 -0.343348 0.069 Uiso 1 1 calc R U . . .
C38 C 0.4098(17) -0.289(2) -0.4047(12) 0.090(12) Uani 1 1 d . . . . .
H38A H 0.42529 -0.347188 -0.385771 0.108 Uiso 1 1 calc R U . . .
C39 C 0.4050(19) -0.287(4) -0.4542(17) 0.113(15) Uani 1 1 d . U . . .
H39A H 0.422063 -0.335799 -0.470149 0.135 Uiso 1 1 calc R U . . .
C40 C 0.3719(18) -0.207(2) -0.4845(10) 0.097(14) Uani 1 1 d D . . . .
C41 C 0.362(2) -0.196(5) -0.5378(11) 0.16(3) Uani 1 1 d D . . . .
H41A H 0.37134 -0.248411 -0.557672 0.197 Uiso 1 1 calc R U . . .
C42 C 0.338(2) -0.112(5) -0.5607(15) 0.14(2) Uani 1 1 d . . . . .
H42A H 0.332943 -0.105318 -0.596479 0.173 Uiso 1 1 calc R U . . .
C43 C 0.3218(16) -0.037(3) -0.5342(12) 0.091(11) Uani 1 1 d . . . . .
C44 C 0.2972(16) 0.047(4) -0.5598(15) 0.13(2) Uani 1 1 d . . . . .
H44A H 0.2919 0.053025 -0.595645 0.153 Uiso 1 1 calc R U . . .
C45 C 0.2806(16) 0.120(4) -0.5327(15) 0.115(15) Uani 1 1 d . . . . .
H45A H 0.257737 0.171282 -0.549071 0.138 Uiso 1 1 calc R U . . .
C46 C 0.2999(13) 0.117(3) -0.4746(11) 0.084(10) Uani 1 1 d . . . . .
H46A H 0.295275 0.175267 -0.455043 0.1 Uiso 1 1 calc R U . . .
C47 C 0.3346(10) -0.042(2) -0.4803(8) 0.054(7) Uani 1 1 d . . . . .
C48 C 0.3568(11) -0.128(2) -0.4554(8) 0.059(7) Uani 1 1 d . . . . .
C49 C 0.2498(9) -0.1092(19) -0.3824(8) 0.039(5) Uani 1 1 d . . . . .
H49A H 0.267152 -0.16563 -0.392397 0.047 Uiso 1 1 calc R U . . .
C50 C 0.1986(9) -0.124(2) -0.3828(9) 0.053(6) Uani 1 1 d . . . . .
H50A H 0.182372 -0.188031 -0.392862 0.064 Uiso 1 1 calc R U . . .
C51 C 0.1725(10) -0.0423(19) -0.3681(10) 0.055(7) Uani 1 1 d . . . . .
H51A H 0.137876 -0.049118 -0.368632 0.066 Uiso 1 1 calc R U . . .
C52 C 0.1979(8) 0.0498(19) -0.3525(9) 0.043(5) Uani 1 1 d . . . . .
C53 C 0.1766(10) 0.139(2) -0.3355(9) 0.056(6) Uani 1 1 d . . . . .
H53A H 0.142168 0.136888 -0.334738 0.068 Uiso 1 1 calc R U . . .
C54 C 0.2029(9) 0.227(2) -0.3202(10) 0.052(6) Uani 1 1 d . . . . .
H54A H 0.187404 0.282356 -0.307049 0.063 Uiso 1 1 calc R U . . .
C55 C 0.2546(10) 0.236(2) -0.3241(9) 0.049(6) Uani 1 1 d . . . . .
C56 C 0.2821(13) 0.325(2) -0.3113(14) 0.074(9) Uani 1 1 d . . . . .
H56A H 0.268408 0.383409 -0.298339 0.089 Uiso 1 1 calc R U . . .
C57 C 0.3314(11) 0.3267(17) -0.3182(12) 0.061(8) Uani 1 1 d . . . . .
H57A H 0.351382 0.386766 -0.309999 0.073 Uiso 1 1 calc R U . . .
C58 C 0.3508(9) 0.2416(19) -0.3369(9) 0.048(6) Uani 1 1 d . . . . .
H58A H 0.383578 0.244669 -0.342596 0.057 Uiso 1 1 calc R U . . .
C59 C 0.2774(10) 0.1495(15) -0.3428(9) 0.044(6) Uani 1 1 d . . . . .
C60 C 0.2510(9) 0.0565(19) -0.3554(8) 0.041(5) Uani 1 1 d . . . . .
C61 C 0.3662(7) -0.0786(18) -0.2597(8) 0.032(4) Uani 1 1 d . . . . .
H61A H 0.33171 -0.097638 -0.268619 0.039 Uiso 1 1 calc R U . . .
C62 C 0.3927(10) -0.101(2) -0.2128(9) 0.052(7) Uani 1 1 d . . . . .
H62A H 0.37662 -0.131914 -0.189416 0.063 Uiso 1 1 calc R U . . .
C63 C 0.4436(11) -0.078(2) -0.1979(10) 0.064(8) Uani 1 1 d . . . . .
H63A H 0.463129 -0.096437 -0.165094 0.077 Uiso 1 1 calc R U . . .
C64 C 0.4653(8) -0.0273(19) -0.2316(9) 0.044(6) Uani 1 1 d . . . . .
C65 C 0.5176(11) 0.003(3) -0.2202(11) 0.073(9) Uani 1 1 d . . . . .
H65A H 0.539442 -0.00963 -0.187693 0.087 Uiso 1 1 calc R U . . .
C66 C 0.5353(9) 0.052(2) -0.2584(12) 0.057(7) Uani 1 1 d . . . . .
H66A H 0.569788 0.071393 -0.250667 0.068 Uiso 1 1 calc R U . . .
C67 C 0.5055(10) 0.0740(19) -0.3072(11) 0.053(6) Uani 1 1 d . . . . .
C68 C 0.5235(10) 0.125(2) -0.3472(13) 0.066(9) Uani 1 1 d . . . . .
H68A H 0.557476 0.147282 -0.341248 0.08 Uiso 1 1 calc R U . . .
C69 C 0.4907(11) 0.139(3) -0.3930(13) 0.074(9) Uani 1 1 d . U . . .
H69A H 0.501809 0.168768 -0.420384 0.089 Uiso 1 1 calc R U . . .
C70 C 0.4414(11) 0.112(2) -0.3996(10) 0.062(7) Uani 1 1 d . U . . .
H70A H 0.418576 0.128027 -0.431142 0.074 Uiso 1 1 calc R U . . .
C71 C 0.4552(7) 0.0448(16) -0.3182(8) 0.034(5) Uani 1 1 d . . . . .
C72 C 0.4350(7) -0.0038(16) -0.2812(8) 0.035(5) Uani 1 1 d . . . . .
N101 N 0.4929(13) 0.762(3) 0.2841(10) 0.128(6) Uiso 1 1 d D U . . .
C101 C 0.4802(12) 0.796(3) 0.3180(10) 0.128(6) Uiso 1 1 d D U . . .
C102 C 0.4678(15) 0.841(3) 0.3643(11) 0.128(6) Uiso 1 1 d D U . . .
H10B H 0.469339 0.786754 0.389876 0.192 Uiso 1 1 calc R U . . .
H10C H 0.433833 0.870011 0.354945 0.192 Uiso 1 1 calc R U . . .
H10D H 0.492198 0.894673 0.378427 0.192 Uiso 1 1 calc R U . . .
N111 N 0.9599(11) 0.763(3) 0.7601(12) 0.128(6) Uiso 1 1 d D U . . .
C111 C 0.9301(11) 0.745(3) 0.7821(12) 0.128(6) Uiso 1 1 d D U . . .
C112 C 0.8934(12) 0.713(3) 0.8120(13) 0.128(6) Uiso 1 1 d D U . . .
H11A H 0.892899 0.764551 0.838096 0.192 Uiso 1 1 calc R U . . .
H11B H 0.903631 0.64641 0.828386 0.192 Uiso 1 1 calc R U . . .
H104 H 0.859686 0.706613 0.789119 0.192 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O8 2.402(15) . ?
Tb1 O7 2.417(15) . ?
Tb1 O2 2.422(18) . ?
Tb1 O11 2.43(3) . ?
Tb1 O5 2.451(19) . ?
Tb1 O10 2.45(2) . ?
Tb1 O4 2.461(18) . ?
Tb1 O14 2.487(17) . ?
Tb1 O13 2.489(18) . ?
Tb1 O1 2.506(19) . ?
Tb1 N2 2.83(2) . ?
Tb1 N1 2.849(19) . ?
O1 N1 1.22(3) . ?
O2 N1 1.29(2) . ?
O3 N1 1.20(3) . ?
O4 N2 1.20(3) . ?
O5 N2 1.28(3) . ?
O6 N2 1.24(3) . ?
O7 N3 1.32(2) . ?
O8 N3 1.25(2) . ?
O9 N3 1.21(2) . ?
O10 N4 1.28(3) . ?
O11 N4 1.22(3) . ?
O12 N4 1.16(3) . ?
O13 N5 1.25(2) . ?
O14 N5 1.24(2) . ?
O15 N5 1.24(2) . ?
Tb2 O22 2.41(2) 2_655 ?
Tb2 O22 2.41(2) . ?
Tb2 O17 2.427(15) 2_655 ?
Tb2 O17 2.427(15) . ?
Tb2 O19 2.445(17) . ?
Tb2 O19 2.445(17) 2_655 ?
Tb2 O20 2.48(2) . ?
Tb2 O20 2.48(2) 2_655 ?
Tb2 O16 2.506(19) 2_655 ?
Tb2 O16 2.506(19) . ?
Tb2 N8 2.86(3) . ?
Tb2 N7 2.905(19) . ?
O16 N6 1.30(3) . ?
O17 N6 1.25(3) . ?
O18 N6 1.17(3) . ?
O19 N7 1.31(3) . ?
O20 N7 1.27(3) . ?
O21 N7 1.18(3) . ?
O22 N8 1.32(3) . ?
O23 N8 1.19(4) . ?
Tb3 O31 2.448(7) . ?
Tb3 O27 2.450(12) . ?
Tb3 O33 2.453(9) . ?
Tb3 O34 2.454(9) . ?
Tb3 O37 2.457(8) . ?
Tb3 O24 2.459(7) . ?
Tb3 O36 2.464(7) . ?
Tb3 O30 2.465(7) . ?
Tb3 O28 2.465(10) . ?
Tb3 O25 2.468(8) . ?
Tb3 N12 2.827(4) . ?
Tb3 N11 2.837(5) . ?
O24 N9 1.255(7) . ?
O25 N9 1.259(6) . ?
O26 N9 1.246(6) . ?
O27 N10 1.252(6) . ?
O28 N10 1.252(11) . ?
O29 N10 1.251(11) . ?
O30 N11 1.249(6) . ?
O31 N11 1.257(7) . ?
O32 N11 1.251(6) . ?
O33 N12 1.252(11) . ?
O34 N12 1.253(11) . ?
O35 N12 1.251(6) . ?
O36 N13 1.252(8) . ?
O37 N13 1.255(7) . ?
O38 N13 1.252(6) . ?
Co1 N24 2.09(2) . ?
Co1 N25 2.092(16) . ?
Co1 N26 2.109(18) . ?
Co1 N21 2.126(18) . ?
Co1 N23 2.13(2) . ?
Co1 N22 2.161(18) . ?
N21 C1 1.34(3) . ?
N21 C12 1.36(3) . ?
N22 C10 1.32(3) . ?
N22 C11 1.37(3) . ?
N23 C13 1.30(3) . ?
N23 C24 1.38(3) . ?
N24 C23 1.35(3) . ?
N24 C22 1.37(3) . ?
N25 C25 1.36(3) . ?
N25 C36 1.37(3) . ?
N26 C34 1.34(3) . ?
N26 C35 1.37(3) . ?
C1 C2 1.36(3) . ?
C1 H1A 0.95 . ?
C2 C3 1.35(4) . ?
C2 H2A 0.95 . ?
C3 C4 1.31(4) . ?
C3 H3A 0.95 . ?
C4 C12 1.42(4) . ?
C4 C5 1.42(5) . ?
C5 C6 1.35(5) . ?
C5 H5A 0.95 . ?
C6 C7 1.47(4) . ?
C6 H6A 0.95 . ?
C7 C11 1.41(4) . ?
C7 C8 1.42(4) . ?
C8 C9 1.35(4) . ?
C8 H8A 0.95 . ?
C9 C10 1.42(3) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.47(3) . ?
C13 C14 1.44(3) . ?
C13 H13A 0.95 . ?
C14 C15 1.30(4) . ?
C14 H14A 0.95 . ?
C15 C16 1.46(3) . ?
C15 H15A 0.95 . ?
C16 C24 1.37(3) . ?
C16 C17 1.42(4) . ?
C17 C18 1.36(4) . ?
C17 H17A 0.95 . ?
C18 C19 1.45(4) . ?
C18 H18A 0.95 . ?
C19 C23 1.35(4) . ?
C19 C20 1.40(4) . ?
C20 C21 1.40(4) . ?
C20 H20A 0.95 . ?
C21 C22 1.34(4) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.44(3) . ?
C25 C26 1.42(3) . ?
C25 H25A 0.95 . ?
C26 C27 1.33(3) . ?
C26 H26A 0.95 . ?
C27 C28 1.41(3) . ?
C27 H27A 0.95 . ?
C28 C29 1.39(3) . ?
C28 C36 1.40(3) . ?
C29 C30 1.39(3) . ?
C29 H29A 0.95 . ?
C30 C31 1.39(3) . ?
C30 H30A 0.95 . ?
C31 C35 1.43(3) . ?
C31 C32 1.45(3) . ?
C32 C33 1.33(3) . ?
C32 H32A 0.95 . ?
C33 C34 1.38(3) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.44(3) . ?
Co2 N35 2.08(2) . ?
Co2 N36 2.097(19) . ?
Co2 N33 2.110(17) . ?
Co2 N31 2.15(2) . ?
Co2 N32 2.15(2) . ?
Co2 N34 2.18(2) . ?
N31 C37 1.31(3) . ?
N31 C48 1.37(3) . ?
N32 C46 1.29(3) . ?
N32 C47 1.37(3) . ?
N33 C49 1.28(3) . ?
N33 C60 1.37(3) . ?
N34 C58 1.32(3) . ?
N34 C59 1.32(3) . ?
N35 C72 1.37(3) . ?
N35 C61 1.40(3) . ?
N36 C70 1.34(3) . ?
N36 C71 1.37(3) . ?
C37 C38 1.38(4) . ?
C37 H37A 0.95 . ?
C38 C39 1.32(5) . ?
C38 H38A 0.95 . ?
C39 C40 1.49(6) . ?
C39 H39A 0.95 . ?
C40 C41 1.410(14) . ?
C40 C48 1.43(4) . ?
C41 C42 1.34(7) . ?
C41 H41A 0.95 . ?
C42 C43 1.36(6) . ?
C42 H42A 0.95 . ?
C43 C44 1.37(5) . ?
C43 C47 1.42(4) . ?
C44 C45 1.35(6) . ?
C44 H44A 0.95 . ?
C45 C46 1.53(5) . ?
C45 H45A 0.95 . ?
C46 H46A 0.95 . ?
C47 C48 1.37(4) . ?
C49 C50 1.42(3) . ?
C49 H49A 0.95 . ?
C50 C51 1.40(4) . ?
C50 H50A 0.95 . ?
C51 C52 1.40(3) . ?
C51 H51A 0.95 . ?
C52 C53 1.43(3) . ?
C52 C60 1.48(3) . ?
C53 C54 1.36(4) . ?
C53 H53A 0.95 . ?
C54 C55 1.45(3) . ?
C54 H54A 0.95 . ?
C55 C56 1.38(4) . ?
C55 C59 1.44(3) . ?
C56 C57 1.41(4) . ?
C56 H56A 0.95 . ?
C57 C58 1.38(3) . ?
C57 H57A 0.95 . ?
C58 H58A 0.95 . ?
C59 C60 1.41(3) . ?
C61 C62 1.33(3) . ?
C61 H61A 0.95 . ?
C62 C63 1.38(4) . ?
C62 H62A 0.95 . ?
C63 C64 1.38(4) . ?
C63 H63A 0.95 . ?
C64 C72 1.43(3) . ?
C64 C65 1.44(4) . ?
C65 C66 1.40(4) . ?
C65 H65A 0.95 . ?
C66 C67 1.40(4) . ?
C66 H66A 0.95 . ?
C67 C71 1.39(3) . ?
C67 C68 1.46(4) . ?
C68 C69 1.35(4) . ?
C68 H68A 0.95 . ?
C69 C70 1.37(4) . ?
C69 H69A 0.95 . ?
C70 H70A 0.95 . ?
C71 C72 1.41(3) . ?
N101 C101 1.1503(14) . ?
C101 C102 1.5003(14) . ?
C102 H10B 0.98 . ?
C102 H10C 0.98 . ?
C102 H10D 0.98 . ?
N111 C111 1.1502(14) . ?
C111 C112 1.5004(15) . ?
C112 H11A 0.98 . ?
C112 H11B 0.98 . ?
C112 H104 0.98 . ?

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
O8 Tb1 O7 53.0(6) . . ?
O8 Tb1 O2 122.9(5) . . ?
O7 Tb1 O2 167.8(6) . . ?
O8 Tb1 O11 82.6(8) . . ?
O7 Tb1 O11 75.7(9) . . ?
O2 Tb1 O11 92.7(9) . . ?
O8 Tb1 O5 119.8(7) . . ?
O7 Tb1 O5 69.5(7) . . ?
O2 Tb1 O5 117.0(7) . . ?
O11 Tb1 O5 100.4(9) . . ?
O8 Tb1 O10 130.1(7) . . ?
O7 Tb1 O10 97.2(7) . . ?
O2 Tb1 O10 77.3(7) . . ?
O11 Tb1 O10 49.1(9) . . ?
O5 Tb1 O10 67.4(9) . . ?
O8 Tb1 O4 152.2(6) . . ?
O7 Tb1 O4 119.4(6) . . ?
O2 Tb1 O4 69.9(6) . . ?
O11 Tb1 O4 123.5(8) . . ?
O5 Tb1 O4 51.7(7) . . ?
O10 Tb1 O4 74.5(7) . . ?
O8 Tb1 O14 76.4(6) . . ?
O7 Tb1 O14 74.8(6) . . ?
O2 Tb1 O14 116.5(6) . . ?
O11 Tb1 O14 150.2(9) . . ?
O5 Tb1 O14 73.0(7) . . ?
O10 Tb1 O14 139.8(8) . . ?
O4 Tb1 O14 75.8(6) . . ?
O8 Tb1 O13 81.6(6) . . ?
O7 Tb1 O13 116.7(6) . . ?
O2 Tb1 O13 71.1(6) . . ?
O11 Tb1 O13 145.7(9) . . ?
O5 Tb1 O13 113.9(7) . . ?
O10 Tb1 O13 144.7(7) . . ?
O4 Tb1 O13 80.1(6) . . ?
O14 Tb1 O13 51.1(6) . . ?
O8 Tb1 O1 72.0(6) . . ?
O7 Tb1 O1 120.2(6) . . ?
O2 Tb1 O1 52.0(5) . . ?
O11 Tb1 O1 75.9(9) . . ?
O5 Tb1 O1 167.5(7) . . ?
O10 Tb1 O1 102.1(8) . . ?
O4 Tb1 O1 120.2(6) . . ?
O14 Tb1 O1 116.2(6) . . ?
O13 Tb1 O1 70.3(6) . . ?
O8 Tb1 N2 142.3(7) . . ?
O7 Tb1 N2 95.9(7) . . ?
O2 Tb1 N2 91.8(7) . . ?
O11 Tb1 N2 112.6(9) . . ?
O5 Tb1 N2 26.9(7) . . ?
O10 Tb1 N2 66.9(8) . . ?
O4 Tb1 N2 25.0(6) . . ?
O14 Tb1 N2 74.7(7) . . ?
O13 Tb1 N2 98.4(7) . . ?
O1 Tb1 N2 143.7(7) . . ?
O8 Tb1 N1 96.3(6) . . ?
O7 Tb1 N1 145.1(6) . . ?
O2 Tb1 N1 26.9(5) . . ?
O11 Tb1 N1 85.2(9) . . ?
O5 Tb1 N1 143.8(7) . . ?
O10 Tb1 N1 91.6(8) . . ?
O4 Tb1 N1 95.5(6) . . ?
O14 Tb1 N1 117.7(6) . . ?
O13 Tb1 N1 66.6(6) . . ?
O1 Tb1 N1 25.2(5) . . ?
N2 Tb1 N1 118.5(7) . . ?
N1 O1 Tb1 93.4(14) . . ?
N1 O2 Tb1 95.3(12) . . ?
N2 O4 Tb1 95.0(15) . . ?
N2 O5 Tb1 93.2(15) . . ?
N3 O7 Tb1 95.5(11) . . ?
N3 O8 Tb1 98.2(13) . . ?
N4 O10 Tb1 99.2(18) . . ?
N4 O11 Tb1 102(2) . . ?
N5 O13 Tb1 94.5(12) . . ?
N5 O14 Tb1 94.8(13) . . ?
O3 N1 O1 122(2) . . ?
O3 N1 O2 119(2) . . ?
O1 N1 O2 118.8(19) . . ?
O3 N1 Tb1 174.1(19) . . ?
O1 N1 Tb1 61.4(12) . . ?
O2 N1 Tb1 57.8(10) . . ?
O4 N2 O6 121(3) . . ?
O4 N2 O5 119(2) . . ?
O6 N2 O5 120(3) . . ?
O4 N2 Tb1 60.1(12) . . ?
O6 N2 Tb1 177(3) . . ?
O5 N2 Tb1 59.9(12) . . ?
O9 N3 O8 124(2) . . ?
O9 N3 O7 123(2) . . ?
O8 N3 O7 113.4(17) . . ?
O9 N3 Tb1 176.8(17) . . ?
O8 N3 Tb1 56.2(10) . . ?
O7 N3 Tb1 57.2(9) . . ?
O12 N4 O11 128(3) . . ?
O12 N4 O10 123(3) . . ?
O11 N4 O10 109(3) . . ?
O12 N4 Tb1 177(2) . . ?
O11 N4 Tb1 53.7(16) . . ?
O10 N4 Tb1 55.4(14) . . ?
O14 N5 O15 120(2) . . ?
O14 N5 O13 119.3(18) . . ?
O15 N5 O13 121(2) . . ?
O14 N5 Tb1 59.7(11) . . ?
O15 N5 Tb1 179.1(19) . . ?
O13 N5 Tb1 59.8(11) . . ?
O22 Tb2 O22 54.9(10) 2_655 . ?
O22 Tb2 O17 120.8(6) 2_655 2_655 ?
O22 Tb2 O17 158.7(7) . 2_655 ?
O22 Tb2 O17 158.7(7) 2_655 . ?
O22 Tb2 O17 120.8(6) . . ?
O17 Tb2 O17 71.1(8) 2_655 . ?
O22 Tb2 O19 85.3(7) 2_655 . ?
O22 Tb2 O19 125.7(7) . . ?
O17 Tb2 O19 70.8(6) 2_655 . ?
O17 Tb2 O19 82.5(6) . . ?
O22 Tb2 O19 125.7(7) 2_655 2_655 ?
O22 Tb2 O19 85.3(7) . 2_655 ?
O17 Tb2 O19 82.5(6) 2_655 2_655 ?
O17 Tb2 O19 70.8(6) . 2_655 ?
O19 Tb2 O19 147.1(9) . 2_655 ?
O22 Tb2 O20 78.1(8) 2_655 . ?
O22 Tb2 O20 81.8(7) . . ?
O17 Tb2 O20 118.9(6) 2_655 . ?
O17 Tb2 O20 80.6(7) . . ?
O19 Tb2 O20 52.2(6) . . ?
O19 Tb2 O20 136.4(7) 2_655 . ?
O22 Tb2 O20 81.8(7) 2_655 2_655 ?
O22 Tb2 O20 78.1(8) . 2_655 ?
O17 Tb2 O20 80.6(7) 2_655 2_655 ?
O17 Tb2 O20 118.9(6) . 2_655 ?
O19 Tb2 O20 136.4(7) . 2_655 ?
O19 Tb2 O20 52.2(6) 2_655 2_655 ?
O20 Tb2 O20 157.3(10) . 2_655 ?
O22 Tb2 O16 69.5(7) 2_655 2_655 ?
O22 Tb2 O16 118.4(7) . 2_655 ?
O17 Tb2 O16 51.4(6) 2_655 2_655 ?
O17 Tb2 O16 120.5(6) . 2_655 ?
O19 Tb2 O16 67.0(7) . 2_655 ?
O19 Tb2 O16 110.5(7) 2_655 2_655 ?
O20 Tb2 O16 112.3(7) . 2_655 ?
O20 Tb2 O16 69.4(7) 2_655 2_655 ?
O22 Tb2 O16 118.4(7) 2_655 . ?
O22 Tb2 O16 69.5(7) . . ?
O17 Tb2 O16 120.6(6) 2_655 . ?
O17 Tb2 O16 51.4(6) . . ?
O19 Tb2 O16 110.5(7) . . ?
O19 Tb2 O16 67.0(7) 2_655 . ?
O20 Tb2 O16 69.4(7) . . ?
O20 Tb2 O16 112.3(7) 2_655 . ?
O16 Tb2 O16 171.8(9) 2_655 . ?
O22 Tb2 N8 27.4(5) 2_655 . ?
O22 Tb2 N8 27.4(5) . . ?
O17 Tb2 N8 144.4(4) 2_655 . ?
O17 Tb2 N8 144.4(4) . . ?
O19 Tb2 N8 106.4(4) . . ?
O19 Tb2 N8 106.4(4) 2_655 . ?
O20 Tb2 N8 78.7(5) . . ?
O20 Tb2 N8 78.7(5) 2_655 . ?
O16 Tb2 N8 94.1(4) 2_655 . ?
O16 Tb2 N8 94.1(4) . . ?
O22 Tb2 N7 78.4(7) 2_655 . ?
O22 Tb2 N7 102.6(8) . . ?
O17 Tb2 N7 96.3(7) 2_655 . ?
O17 Tb2 N7 82.9(7) . . ?
O19 Tb2 N7 26.7(6) . . ?
O19 Tb2 N7 152.6(7) 2_655 . ?
O20 Tb2 N7 25.7(7) . . ?
O20 Tb2 N7 154.8(7) 2_655 . ?
O16 Tb2 N7 89.0(7) 2_655 . ?
O16 Tb2 N7 90.9(7) . . ?
N8 Tb2 N7 90.5(5) . . ?
N6 O16 Tb2 94.5(14) . . ?
N6 O17 Tb2 99.8(14) . . ?
N7 O19 Tb2 96.5(12) . . ?
N7 O20 Tb2 96.5(15) . . ?
N8 O22 Tb2 95.6(17) . . ?
O18 N6 O17 122(2) . . ?
O18 N6 O16 123(2) . . ?
O17 N6 O16 114(2) . . ?
O18 N6 Tb2 172(2) . . ?
O17 N6 Tb2 55.2(11) . . ?
O16 N6 Tb2 59.1(12) . . ?
O21 N7 O20 124(3) . . ?
O21 N7 O19 122(3) . . ?
O20 N7 O19 114.0(19) . . ?
O21 N7 Tb2 172(2) . . ?
O20 N7 Tb2 57.9(12) . . ?
O19 N7 Tb2 56.7(10) . . ?
O23 N8 O22 123.0(16) . . ?
O23 N8 O22 123.0(16) . 2_655 ?
O22 N8 O22 114(3) . 2_655 ?
O23 N8 Tb2 180 . . ?
O22 N8 Tb2 57.0(16) . . ?
O22 N8 Tb2 57.0(16) 2_655 . ?
O31 Tb3 O27 69.8(2) . . ?
O31 Tb3 O33 157.6(3) . . ?
O27 Tb3 O33 126.3(3) . . ?
O31 Tb3 O34 121.8(4) . . ?
O27 Tb3 O34 152.8(3) . . ?
O33 Tb3 O34 52.5(3) . . ?
O31 Tb3 O37 85.4(3) . . ?
O27 Tb3 O37 130.3(3) . . ?
O33 Tb3 O37 72.22(19) . . ?
O34 Tb3 O37 76.8(2) . . ?
O31 Tb3 O24 77.0(2) . . ?
O27 Tb3 O24 76.6(2) . . ?
O33 Tb3 O24 119.5(4) . . ?
O34 Tb3 O24 82.2(3) . . ?
O37 Tb3 O24 139.8(2) . . ?
O31 Tb3 O36 85.2(3) . . ?
O27 Tb3 O36 82.6(3) . . ?
O33 Tb3 O36 82.1(3) . . ?
O34 Tb3 O36 120.9(3) . . ?
O37 Tb3 O36 52.0(2) . . ?
O24 Tb3 O36 156.3(3) . . ?
O31 Tb3 O30 52.3(2) . . ?
O27 Tb3 O30 118.2(2) . . ?
O33 Tb3 O30 115.5(3) . . ?
O34 Tb3 O30 69.7(3) . . ?
O37 Tb3 O30 69.0(2) . . ?
O24 Tb3 O30 71.7(2) . . ?
O36 Tb3 O30 109.4(3) . . ?
O31 Tb3 O28 117.3(3) . . ?
O27 Tb3 O28 52.2(3) . . ?
O33 Tb3 O28 74.4(4) . . ?
O34 Tb3 O28 120.6(4) . . ?
O37 Tb3 O28 113.2(3) . . ?
O24 Tb3 O28 107.0(3) . . ?
O36 Tb3 O28 67.5(2) . . ?
O30 Tb3 O28 169.6(3) . . ?
O31 Tb3 O25 123.6(2) . . ?
O27 Tb3 O25 75.88(19) . . ?
O33 Tb3 O25 78.1(2) . . ?
O34 Tb3 O25 77.6(2) . . ?
O37 Tb3 O25 148.8(3) . . ?
O24 Tb3 O25 52.0(2) . . ?
O36 Tb3 O25 133.0(2) . . ?
O30 Tb3 O25 117.6(2) . . ?
O28 Tb3 O25 66.2(2) . . ?
O31 Tb3 N12 144.2(3) . . ?
O27 Tb3 N12 145.4(3) . . ?
O33 Tb3 N12 26.2(3) . . ?
O34 Tb3 N12 26.3(3) . . ?
O37 Tb3 N12 72.97(17) . . ?
O24 Tb3 N12 101.3(3) . . ?
O36 Tb3 N12 102.2(3) . . ?
O30 Tb3 N12 92.8(4) . . ?
O28 Tb3 N12 97.5(4) . . ?
O25 Tb3 N12 76.17(18) . . ?
O31 Tb3 N11 26.22(17) . . ?
O27 Tb3 N11 94.14(19) . . ?
O33 Tb3 N11 138.9(3) . . ?
O34 Tb3 N11 95.7(3) . . ?
O37 Tb3 N11 75.8(2) . . ?
O24 Tb3 N11 72.55(18) . . ?
O36 Tb3 N11 98.0(2) . . ?
O30 Tb3 N11 26.05(16) . . ?
O28 Tb3 N11 143.6(3) . . ?
O25 Tb3 N11 124.51(18) . . ?
N12 Tb3 N11 118.5(3) . . ?
N9 O24 Tb3 94.8(4) . . ?
N9 O25 Tb3 94.3(4) . . ?
O26 N9 O24 120.5(5) . . ?
O26 N9 O25 121.1(5) . . ?
O24 N9 O25 118.4(4) . . ?
O26 N9 Tb3 173.8(2) . . ?
O24 N9 Tb3 59.2(3) . . ?
O25 N9 Tb3 59.6(4) . . ?
N10 O27 Tb3 94.5(8) . . ?
N10 O28 Tb3 93.8(5) . . ?
O29 N10 O28 120.7(5) . . ?
O29 N10 O27 119.9(10) . . ?
O28 N10 O27 119.4(11) . . ?
O29 N10 Tb3 176.5(3) . . ?
O28 N10 Tb3 60.1(5) . . ?
O27 N10 Tb3 59.4(7) . . ?
N11 O30 Tb3 93.8(4) . . ?
N11 O31 Tb3 94.4(3) . . ?
O30 N11 O32 120.5(5) . . ?
O30 N11 O31 119.5(5) . . ?
O32 N11 O31 120.0(5) . . ?
O30 N11 Tb3 60.1(3) . . ?
O32 N11 Tb3 179.4(4) . . ?
O31 N11 Tb3 59.3(3) . . ?
N12 O33 Tb3 93.8(5) . . ?
N12 O34 Tb3 93.7(5) . . ?
O35 N12 O33 120.3(11) . . ?
O35 N12 O34 119.7(11) . . ?
O33 N12 O34 120.0(5) . . ?
O35 N12 Tb3 179.1(6) . . ?
O33 N12 Tb3 60.0(4) . . ?
O34 N12 Tb3 60.0(4) . . ?
N13 O36 Tb3 94.3(4) . . ?
N13 O37 Tb3 94.6(5) . . ?
O36 N13 O38 121.1(6) . . ?
O36 N13 O37 118.8(5) . . ?
O38 N13 O37 120.0(6) . . ?
O36 N13 Tb3 59.7(3) . . ?
O38 N13 Tb3 175.4(3) . . ?
O37 N13 Tb3 59.4(3) . . ?
N24 Co1 N25 170.1(7) . . ?
N24 Co1 N26 96.2(7) . . ?
N25 Co1 N26 78.5(6) . . ?
N24 Co1 N21 96.2(8) . . ?
N25 Co1 N21 92.6(7) . . ?
N26 Co1 N21 94.6(7) . . ?
N24 Co1 N23 78.2(7) . . ?
N25 Co1 N23 93.3(7) . . ?
N26 Co1 N23 89.2(7) . . ?
N21 Co1 N23 173.5(7) . . ?
N24 Co1 N22 88.9(7) . . ?
N25 Co1 N22 97.3(7) . . ?
N26 Co1 N22 171.9(8) . . ?
N21 Co1 N22 78.7(7) . . ?
N23 Co1 N22 98.0(7) . . ?
C1 N21 C12 113(2) . . ?
C1 N21 Co1 131.3(16) . . ?
C12 N21 Co1 114.9(15) . . ?
C10 N22 C11 119(2) . . ?
C10 N22 Co1 128.4(17) . . ?
C11 N22 Co1 112.3(15) . . ?
C13 N23 C24 118(2) . . ?
C13 N23 Co1 128.9(16) . . ?
C24 N23 Co1 112.9(17) . . ?
C23 N24 C22 115(2) . . ?
C23 N24 Co1 115.8(15) . . ?
C22 N24 Co1 128.8(17) . . ?
C25 N25 C36 117.1(18) . . ?
C25 N25 Co1 127.8(15) . . ?
C36 N25 Co1 115.1(13) . . ?
C34 N26 C35 116(2) . . ?
C34 N26 Co1 130.6(17) . . ?
C35 N26 Co1 113.6(13) . . ?
N21 C1 C2 127(2) . . ?
N21 C1 H1A 116.7 . . ?
C2 C1 H1A 116.7 . . ?
C3 C2 C1 117(2) . . ?
C3 C2 H2A 121.7 . . ?
C1 C2 H2A 121.7 . . ?
C4 C3 C2 122(3) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C3 C4 C12 118(2) . . ?
C3 C4 C5 128(3) . . ?
C12 C4 C5 114(3) . . ?
C6 C5 C4 127(4) . . ?
C6 C5 H5A 116.4 . . ?
C4 C5 H5A 116.4 . . ?
C5 C6 C7 119(3) . . ?
C5 C6 H6A 120.6 . . ?
C7 C6 H6A 120.6 . . ?
C11 C7 C8 118(2) . . ?
C11 C7 C6 117(2) . . ?
C8 C7 C6 125(3) . . ?
C9 C8 C7 120(2) . . ?
C9 C8 H8A 120 . . ?
C7 C8 H8A 120 . . ?
C8 C9 C10 119(2) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.7 . . ?
N22 C10 C9 123(2) . . ?
N22 C10 H10A 118.6 . . ?
C9 C10 H10A 118.6 . . ?
N22 C11 C7 121(2) . . ?
N22 C11 C12 118(2) . . ?
C7 C11 C12 121(2) . . ?
N21 C12 C4 123(2) . . ?
N21 C12 C11 116(2) . . ?
C4 C12 C11 121(2) . . ?
N23 C13 C14 123(2) . . ?
N23 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 119(2) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 119(2) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C24 C16 C17 118(2) . . ?
C24 C16 C15 118(2) . . ?
C17 C16 C15 124(2) . . ?
C18 C17 C16 123(3) . . ?
C18 C17 H17A 118.5 . . ?
C16 C17 H17A 118.5 . . ?
C17 C18 C19 117(3) . . ?
C17 C18 H18A 121.5 . . ?
C19 C18 H18A 121.5 . . ?
C23 C19 C20 118(3) . . ?
C23 C19 C18 122(2) . . ?
C20 C19 C18 119(3) . . ?
C21 C20 C19 118(3) . . ?
C21 C20 H20A 121.1 . . ?
C19 C20 H20A 121.1 . . ?
C22 C21 C20 119(3) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C21 C22 N24 124(3) . . ?
C21 C22 H22A 118 . . ?
N24 C22 H22A 118 . . ?
N24 C23 C19 125(2) . . ?
N24 C23 C24 116(2) . . ?
C19 C23 C24 119(2) . . ?
C16 C24 N23 122(2) . . ?
C16 C24 C23 121(2) . . ?
N23 C24 C23 117(2) . . ?
N25 C25 C26 121(2) . . ?
N25 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
C27 C26 C25 119(2) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
C26 C27 C28 124(2) . . ?
C26 C27 H27A 117.9 . . ?
C28 C27 H27A 117.9 . . ?
C29 C28 C36 122(2) . . ?
C29 C28 C27 125(2) . . ?
C36 C28 C27 114(2) . . ?
C30 C29 C28 119(2) . . ?
C30 C29 H29A 120.6 . . ?
C28 C29 H29A 120.6 . . ?
C29 C30 C31 122(2) . . ?
C29 C30 H30A 118.8 . . ?
C31 C30 H30A 118.8 . . ?
C30 C31 C35 119(2) . . ?
C30 C31 C32 126(2) . . ?
C35 C31 C32 115(2) . . ?
C33 C32 C31 119(2) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 122(2) . . ?
C32 C33 H33A 119.1 . . ?
C34 C33 H33A 119.1 . . ?
N26 C34 C33 124(2) . . ?
N26 C34 H34A 118 . . ?
C33 C34 H34A 118 . . ?
N26 C35 C31 124.3(19) . . ?
N26 C35 C36 117.2(18) . . ?
C31 C35 C36 118(2) . . ?
N25 C36 C28 125.3(19) . . ?
N25 C36 C35 115.6(19) . . ?
C28 C36 C35 119.1(19) . . ?
N35 Co2 N36 77.6(8) . . ?
N35 Co2 N33 98.2(7) . . ?
N36 Co2 N33 171.5(7) . . ?
N35 Co2 N31 93.8(7) . . ?
N36 Co2 N31 88.5(7) . . ?
N33 Co2 N31 99.3(7) . . ?
N35 Co2 N32 170.2(8) . . ?
N36 Co2 N32 96.9(9) . . ?
N33 Co2 N32 88.3(8) . . ?
N31 Co2 N32 77.8(8) . . ?
N35 Co2 N34 91.6(7) . . ?
N36 Co2 N34 93.4(7) . . ?
N33 Co2 N34 79.2(6) . . ?
N31 Co2 N34 174.6(7) . . ?
N32 Co2 N34 96.9(8) . . ?
C37 N31 C48 119(2) . . ?
C37 N31 Co2 128.8(16) . . ?
C48 N31 Co2 111.9(16) . . ?
C46 N32 C47 120(2) . . ?
C46 N32 Co2 128(2) . . ?
C47 N32 Co2 112.2(16) . . ?
C49 N33 C60 118.8(19) . . ?
C49 N33 Co2 129.9(16) . . ?
C60 N33 Co2 111.1(13) . . ?
C58 N34 C59 122(2) . . ?
C58 N34 Co2 127.1(15) . . ?
C59 N34 Co2 110.7(13) . . ?
C72 N35 C61 113.6(18) . . ?
C72 N35 Co2 115.9(15) . . ?
C61 N35 Co2 130.6(14) . . ?
C70 N36 C71 118(2) . . ?
C70 N36 Co2 128.0(18) . . ?
C71 N36 Co2 114.3(15) . . ?
N31 C37 C38 122(3) . . ?
N31 C37 H37A 118.8 . . ?
C38 C37 H37A 118.8 . . ?
C39 C38 C37 122(3) . . ?
C39 C38 H38A 118.9 . . ?
C37 C38 H38A 118.9 . . ?
C38 C39 C40 118(4) . . ?
C38 C39 H39A 121 . . ?
C40 C39 H39A 121 . . ?
C41 C40 C48 119(4) . . ?
C41 C40 C39 125(4) . . ?
C48 C40 C39 115(3) . . ?
C42 C41 C40 121(5) . . ?
C42 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?
C41 C42 C43 122(4) . . ?
C41 C42 H42A 119 . . ?
C43 C42 H42A 119 . . ?
C42 C43 C44 119(3) . . ?
C42 C43 C47 119(3) . . ?
C44 C43 C47 122(4) . . ?
C45 C44 C43 118(4) . . ?
C45 C44 H44A 120.9 . . ?
C43 C44 H44A 120.9 . . ?
C44 C45 C46 118(3) . . ?
C44 C45 H45A 121 . . ?
C46 C45 H45A 121 . . ?
N32 C46 C45 121(3) . . ?
N32 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
C48 C47 N32 118(2) . . ?
C48 C47 C43 121(3) . . ?
N32 C47 C43 121(3) . . ?
C47 C48 N31 119(2) . . ?
C47 C48 C40 118(2) . . ?
N31 C48 C40 122(3) . . ?
N33 C49 C50 126(2) . . ?
N33 C49 H49A 117.2 . . ?
C50 C49 H49A 117.2 . . ?
C51 C50 C49 118(2) . . ?
C51 C50 H50A 121 . . ?
C49 C50 H50A 121 . . ?
C50 C51 C52 119(2) . . ?
C50 C51 H51A 120.3 . . ?
C52 C51 H51A 120.3 . . ?
C51 C52 C53 126(2) . . ?
C51 C52 C60 117(2) . . ?
C53 C52 C60 117(2) . . ?
C54 C53 C52 124(2) . . ?
C54 C53 H53A 118.1 . . ?
C52 C53 H53A 118.1 . . ?
C53 C54 C55 120(2) . . ?
C53 C54 H54A 120.1 . . ?
C55 C54 H54A 120.1 . . ?
C56 C55 C59 119(2) . . ?
C56 C55 C54 122(2) . . ?
C59 C55 C54 119(2) . . ?
C55 C56 C57 117(3) . . ?
C55 C56 H56A 121.4 . . ?
C57 C56 H56A 121.4 . . ?
C58 C57 C56 121(2) . . ?
C58 C57 H57A 119.7 . . ?
C56 C57 H57A 119.7 . . ?
N34 C58 C57 121(2) . . ?
N34 C58 H58A 119.6 . . ?
C57 C58 H58A 119.6 . . ?
N34 C59 C60 119(2) . . ?
N34 C59 C55 120(2) . . ?
C60 C59 C55 121(2) . . ?
N33 C60 C59 120(2) . . ?
N33 C60 C52 121(2) . . ?
C59 C60 C52 119(2) . . ?
C62 C61 N35 126(2) . . ?
C62 C61 H61A 117.2 . . ?
N35 C61 H61A 117.2 . . ?
C61 C62 C63 120(2) . . ?
C61 C62 H62A 120 . . ?
C63 C62 H62A 120 . . ?
C64 C63 C62 119(2) . . ?
C64 C63 H63A 120.6 . . ?
C62 C63 H63A 120.6 . . ?
C63 C64 C72 119(2) . . ?
C63 C64 C65 124(3) . . ?
C72 C64 C65 117(2) . . ?
C66 C65 C64 118(2) . . ?
C66 C65 H65A 120.8 . . ?
C64 C65 H65A 120.8 . . ?
C65 C66 C67 124(2) . . ?
C65 C66 H66A 117.9 . . ?
C67 C66 H66A 117.9 . . ?
C71 C67 C66 117(2) . . ?
C71 C67 C68 118(2) . . ?
C66 C67 C68 125(3) . . ?
C69 C68 C67 118(3) . . ?
C69 C68 H68A 120.8 . . ?
C67 C68 H68A 120.8 . . ?
C68 C69 C70 119(3) . . ?
C68 C69 H69A 120.3 . . ?
C70 C69 H69A 120.3 . . ?
N36 C70 C69 125(3) . . ?
N36 C70 H70A 117.7 . . ?
C69 C70 H70A 117.7 . . ?
N36 C71 C67 122(2) . . ?
N36 C71 C72 117.2(19) . . ?
C67 C71 C72 121(2) . . ?
N35 C72 C71 115.0(19) . . ?
N35 C72 C64 123(2) . . ?
C71 C72 C64 121.8(19) . . ?
N101 C101 C102 176(3) . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10B C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
N111 C111 C112 175(3) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H104 109.5 . . ?
H11A C112 H104 109.5 . . ?
H11B C112 H104 109.5 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoTb_3MeCN
_database_code_depnum_ccdc_archive 'CCDC 2212845'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2022-06-15T10:19:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, N5 O15 Tb, 3(C2 H3 N)'
_chemical_formula_sum            'C42 H33 Co N14 O15 Tb'
_chemical_formula_weight         1191.67
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.6274(9)
_cell_length_b                   17.4622(13)
_cell_length_c                   21.5945(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4761.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9064
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.13

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             2380
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.625   17.461   21.606   90.008   89.987   89.997
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.905
_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_absorpt_correction_T_min  0.5769
_exptl_absorpt_correction_T_max  0.7457
_shelx_estimated_absorpt_T_min   0.547
_shelx_estimated_absorpt_T_max   0.804

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_number            67606
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_coverage         0.819
_reflns_number_total             11827
_reflns_number_gt                11088
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11827
_refine_ls_number_parameters     647
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 4676 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(3)
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.66
_refine_diff_density_rms         0.077

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb -0.11953(2) 0.52546(2) 0.23166(2) 0.02271(6) Uani 1 1 d . . . . .
Co1 Co 0.25435(4) 0.47641(4) -0.02127(3) 0.02026(12) Uani 1 1 d . . . . .
O1 O -0.2900(3) 0.59237(19) 0.22391(19) 0.0311(8) Uani 1 1 d . . . . .
O2 O -0.1580(3) 0.6587(2) 0.25687(19) 0.0373(9) Uani 1 1 d . . . . .
O3 O -0.3178(3) 0.7063(2) 0.2597(3) 0.0602(13) Uani 1 1 d . . . . .
O4 O 0.0437(3) 0.6023(2) 0.2341(2) 0.0384(8) Uani 1 1 d . . . . .
O5 O 0.0582(3) 0.4829(3) 0.21069(19) 0.0463(10) Uani 1 1 d . . . . .
O6 O 0.1996(3) 0.5501(3) 0.2317(3) 0.0624(14) Uani 1 1 d . . . . .
O7 O -0.2715(3) 0.4330(2) 0.2311(2) 0.0456(10) Uani 1 1 d . . . . .
O8 O -0.1171(3) 0.3879(2) 0.25406(18) 0.0401(9) Uani 1 1 d . . . . .
O9 O -0.2554(4) 0.3141(2) 0.2591(2) 0.0529(12) Uani 1 1 d . . . . .
O10 O -0.1364(5) 0.4661(2) 0.12995(17) 0.0631(15) Uani 1 1 d . . . . .
O11 O -0.1126(4) 0.5866(2) 0.12941(17) 0.0435(9) Uani 1 1 d . . . . .
O12 O -0.1193(4) 0.5247(3) 0.04209(16) 0.0557(11) Uani 1 1 d . . . . .
O13 O -0.0327(3) 0.5162(3) 0.33263(17) 0.0405(9) Uani 1 1 d . . . . .
O14 O -0.2013(3) 0.5239(4) 0.33529(18) 0.0516(11) Uani 1 1 d . . . . .
O15 O -0.1124(4) 0.5136(3) 0.42116(16) 0.0543(13) Uani 1 1 d . . . . .
N1 N -0.2573(4) 0.6548(2) 0.2477(2) 0.0327(10) Uani 1 1 d . . . . .
N2 N 0.1045(3) 0.5458(3) 0.2257(2) 0.0384(10) Uani 1 1 d . . . . .
N3 N -0.2154(4) 0.3767(2) 0.2483(2) 0.0344(10) Uani 1 1 d . . . . .
N4 N -0.1232(4) 0.5266(3) 0.09796(18) 0.0345(9) Uani 1 1 d . . . . .
N5 N -0.1156(4) 0.5180(3) 0.36440(18) 0.0340(9) Uani 1 1 d . . . . .
N6 N 0.2130(3) 0.5689(2) 0.03794(17) 0.0229(8) Uani 1 1 d . . . . .
N7 N 0.3925(3) 0.4867(2) 0.03495(17) 0.0222(8) Uani 1 1 d . . . . .
N8 N 0.3028(3) 0.3735(2) -0.06794(17) 0.0215(8) Uani 1 1 d . . . . .
N9 N 0.1988(3) 0.3893(2) 0.04000(18) 0.0229(8) Uani 1 1 d . . . . .
N10 N 0.3017(3) 0.5552(2) -0.09096(18) 0.0219(8) Uani 1 1 d . . . . .
N11 N 0.1179(3) 0.4788(2) -0.07956(16) 0.0242(7) Uani 1 1 d . . . . .
C1 C 0.1234(4) 0.6094(3) 0.0391(2) 0.0291(10) Uani 1 1 d . . . . .
H1A H 0.06989 0.59732 0.009783 0.035 Uiso 1 1 calc R U . . .
C2 C 0.1039(4) 0.6683(3) 0.0810(2) 0.0320(11) Uani 1 1 d . . . . .
H2A H 0.038464 0.695133 0.080876 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1826(4) 0.6864(3) 0.1227(3) 0.0321(11) Uani 1 1 d . . . . .
H3A H 0.171395 0.726562 0.151689 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2785(4) 0.6469(3) 0.1231(2) 0.0261(10) Uani 1 1 d . . . . .
C5 C 0.3627(4) 0.6618(3) 0.1656(2) 0.0350(12) Uani 1 1 d . . . . .
H5A H 0.355841 0.702569 0.194433 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4518(4) 0.6190(3) 0.1657(2) 0.0340(12) Uani 1 1 d . . . . .
H6A H 0.506017 0.629199 0.19504 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4654(4) 0.5579(3) 0.1215(2) 0.0266(10) Uani 1 1 d . . . . .
C8 C 0.5556(4) 0.5116(3) 0.1192(2) 0.0327(12) Uani 1 1 d . . . . .
H8A H 0.61229 0.52017 0.147274 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5623(4) 0.4534(3) 0.0759(2) 0.0340(12) Uani 1 1 d . . . . .
H9A H 0.622617 0.420976 0.074556 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4787(4) 0.4432(3) 0.0343(2) 0.0276(10) Uani 1 1 d . . . . .
H10A H 0.483793 0.403539 0.004372 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3849(4) 0.5426(2) 0.07850(19) 0.0218(9) Uani 1 1 d . . . . .
C12 C 0.2896(4) 0.5871(3) 0.0795(2) 0.0219(9) Uani 1 1 d . . . . .
C13 C 0.3490(4) 0.3665(3) -0.1227(2) 0.0277(10) Uani 1 1 d . . . . .
H13A H 0.363831 0.411428 -0.146039 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3764(5) 0.2956(3) -0.1473(2) 0.0337(11) Uani 1 1 d . . . . .
H14A H 0.4085 0.292796 -0.187013 0.04 Uiso 1 1 calc R U . . .
C15 C 0.3578(4) 0.2308(3) -0.1150(2) 0.0310(11) Uani 1 1 d . . . . .
H15A H 0.377555 0.182414 -0.131545 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3083(4) 0.2357(3) -0.0563(2) 0.0261(10) Uani 1 1 d . . . . .
C17 C 0.2847(4) 0.1704(3) -0.0191(3) 0.0316(11) Uani 1 1 d . . . . .
H17A H 0.305092 0.120868 -0.032904 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2337(4) 0.1782(3) 0.0354(3) 0.0324(11) Uani 1 1 d . . . . .
H18A H 0.218663 0.134051 0.059546 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2020(4) 0.2520(3) 0.0576(2) 0.0260(10) Uani 1 1 d . . . . .
C20 C 0.1476(4) 0.2636(3) 0.1144(2) 0.0333(12) Uani 1 1 d . . . . .
H20A H 0.130823 0.221381 0.140376 0.04 Uiso 1 1 calc R U . . .
C21 C 0.1200(5) 0.3360(3) 0.1311(2) 0.0345(11) Uani 1 1 d . . . . .
H21A H 0.082443 0.344492 0.168564 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1469(4) 0.3980(3) 0.0931(2) 0.0291(11) Uani 1 1 d . . . . .
H22A H 0.127304 0.448093 0.105781 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2267(4) 0.3172(2) 0.0227(2) 0.0202(9) Uani 1 1 d . . . . .
C24 C 0.2809(4) 0.3086(3) -0.0359(2) 0.0212(9) Uani 1 1 d . . . . .
C25 C 0.3904(4) 0.5953(3) -0.0937(2) 0.0269(10) Uani 1 1 d . . . . .
H25A H 0.441366 0.589715 -0.06167 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4114(4) 0.6468(3) -0.1437(3) 0.0333(12) Uani 1 1 d . . . . .
H26A H 0.474707 0.676139 -0.144156 0.04 Uiso 1 1 calc R U . . .
C27 C 0.3407(4) 0.6532(3) -0.1899(2) 0.0324(11) Uani 1 1 d . . . . .
H27A H 0.354757 0.686652 -0.22366 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2460(4) 0.6107(3) -0.1886(2) 0.0289(10) Uani 1 1 d . . . . .
C29 C 0.1669(5) 0.6139(3) -0.2364(3) 0.0395(12) Uani 1 1 d . . . . .
H29A H 0.178329 0.645331 -0.271618 0.047 Uiso 1 1 calc R U . . .
C30 C 0.0757(4) 0.5724(3) -0.2319(3) 0.0400(12) Uani 1 1 d . . . . .
H30A H 0.024938 0.574839 -0.264296 0.048 Uiso 1 1 calc R U . . .
C31 C 0.0557(4) 0.5253(4) -0.1788(2) 0.0327(10) Uani 1 1 d . . . . .
C32 C -0.0382(5) 0.4845(4) -0.1707(3) 0.0426(14) Uani 1 1 d . . . . .
H32A H -0.09187 0.485732 -0.201467 0.051 Uiso 1 1 calc R U . . .
C33 C -0.0520(5) 0.4427(4) -0.1180(3) 0.0439(14) Uani 1 1 d . . . . .
H33A H -0.11554 0.414688 -0.111713 0.053 Uiso 1 1 calc R U . . .
C34 C 0.0278(4) 0.4414(3) -0.0732(3) 0.0316(11) Uani 1 1 d . . . . .
H34A H 0.016649 0.412256 -0.036611 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1323(4) 0.5210(3) -0.13202(19) 0.0239(8) Uani 1 1 d . . . . .
C36 C 0.2297(4) 0.5626(3) -0.1371(2) 0.0239(9) Uani 1 1 d . . . . .
N12 N 0.5003(5) 0.2559(4) 0.0565(3) 0.0622(16) Uani 1 1 d . . . . .
C37 C 0.5259(5) 0.2497(4) 0.1066(4) 0.0515(16) Uani 1 1 d . . . . .
C38 C 0.5611(7) 0.2408(7) 0.1701(4) 0.086(3) Uani 1 1 d . . . . .
H38A H 0.591999 0.289053 0.184674 0.129 Uiso 1 1 calc R U . . .
H38B H 0.614478 0.200176 0.172263 0.129 Uiso 1 1 calc R U . . .
H38C H 0.500599 0.227225 0.196331 0.129 Uiso 1 1 calc R U . . .
N13 N 0.0614(12) 0.8351(10) -0.0044(7) 0.0901(17) Uiso 0.586(7) 1 d D U P A 1
C39 C 0.1173(17) 0.8069(17) -0.0408(11) 0.0901(17) Uiso 0.586(7) 1 d D U P A 1
C40 C 0.1723(15) 0.7730(12) -0.0919(8) 0.0901(17) Uiso 0.586(7) 1 d D U P A 1
H40A H 0.234731 0.74556 -0.076698 0.135 Uiso 0.586(7) 1 calc R U P A 1
H40B H 0.194479 0.813186 -0.120829 0.135 Uiso 0.586(7) 1 calc R U P A 1
H40C H 0.125143 0.737042 -0.113279 0.135 Uiso 0.586(7) 1 calc R U P A 1
N14 N -0.0156(11) 0.6687(8) -0.0912(7) 0.0901(17) Uiso 0.586(7) 1 d D U P A 1
C41 C -0.0995(12) 0.6524(12) -0.0798(10) 0.0901(17) Uiso 0.586(7) 1 d D U P A 1
C42 C -0.2078(12) 0.6233(12) -0.0814(9) 0.0901(17) Uiso 0.586(7) 1 d D U P A 1
H42A H -0.248181 0.645084 -0.046904 0.135 Uiso 0.586(7) 1 calc R U P A 1
H42B H -0.20676 0.567342 -0.07778 0.135 Uiso 0.586(7) 1 calc R U P A 1
H42C H -0.241165 0.637821 -0.120665 0.135 Uiso 0.586(7) 1 calc R U P A 1
N132 N 0.1005(17) 0.8458(13) 0.0101(10) 0.0901(17) Uiso 0.414(7) 1 d D U P A 2
C392 C 0.135(2) 0.816(2) -0.0341(15) 0.0901(17) Uiso 0.414(7) 1 d D U P A 2
C402 C 0.208(2) 0.7753(17) -0.0743(12) 0.0901(17) Uiso 0.414(7) 1 d D U P A 2
H42D H 0.170118 0.734023 -0.095715 0.135 Uiso 0.414(7) 1 calc R U P A 2
H42E H 0.265379 0.753515 -0.049448 0.135 Uiso 0.414(7) 1 calc R U P A 2
H42F H 0.237222 0.810952 -0.104799 0.135 Uiso 0.414(7) 1 calc R U P A 2
N142 N -0.0896(15) 0.7483(12) -0.0097(9) 0.0901(17) Uiso 0.414(7) 1 d D U P A 2
C412 C -0.120(2) 0.6982(12) -0.0392(10) 0.0901(17) Uiso 0.414(7) 1 d D U P A 2
C422 C -0.151(2) 0.6409(15) -0.0828(13) 0.0901(17) Uiso 0.414(7) 1 d D U P A 2
H42K H -0.205571 0.661892 -0.110422 0.135 Uiso 0.414(7) 1 calc R U P A 2
H42L H -0.180146 0.596604 -0.060586 0.135 Uiso 0.414(7) 1 calc R U P A 2
H42M H -0.089743 0.624912 -0.107207 0.135 Uiso 0.414(7) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O5 2.407(4) . ?
Tb1 O10 2.438(4) . ?
Tb1 O2 2.439(4) . ?
Tb1 O13 2.446(4) . ?
Tb1 O8 2.451(4) . ?
Tb1 O11 2.454(4) . ?
Tb1 O1 2.455(3) . ?
Tb1 O4 2.460(4) . ?
Tb1 O14 2.465(4) . ?
Tb1 O7 2.508(4) . ?
Tb1 N2 2.854(4) . ?
Tb1 N5 2.870(4) . ?
Co1 N10 2.124(4) . ?
Co1 N6 2.125(4) . ?
Co1 N7 2.133(4) . ?
Co1 N11 2.134(4) . ?
Co1 N9 2.135(4) . ?
Co1 N8 2.149(4) . ?
O1 N1 1.274(5) . ?
O2 N1 1.271(6) . ?
O3 N1 1.208(5) . ?
O4 N2 1.263(6) . ?
O5 N2 1.287(6) . ?
O6 N2 1.210(6) . ?
O7 N3 1.267(6) . ?
O8 N3 1.263(6) . ?
O9 N3 1.227(5) . ?
O10 N4 1.273(6) . ?
O11 N4 1.256(6) . ?
O12 N4 1.208(5) . ?
O13 N5 1.252(6) . ?
O14 N5 1.256(6) . ?
O15 N5 1.229(5) . ?
N6 C1 1.335(6) . ?
N6 C12 1.357(6) . ?
N7 C10 1.327(6) . ?
N7 C11 1.358(5) . ?
N8 C13 1.325(6) . ?
N8 C24 1.357(6) . ?
N9 C22 1.330(6) . ?
N9 C23 1.360(6) . ?
N10 C25 1.322(6) . ?
N10 C36 1.355(6) . ?
N11 C34 1.320(6) . ?
N11 C35 1.364(6) . ?
C1 C2 1.392(7) . ?
C1 H1A 0.95 . ?
C2 C3 1.378(8) . ?
C2 H2A 0.95 . ?
C3 C4 1.394(7) . ?
C3 H3A 0.95 . ?
C4 C12 1.412(6) . ?
C4 C5 1.429(7) . ?
C5 C6 1.351(8) . ?
C5 H5A 0.95 . ?
C6 C7 1.442(7) . ?
C6 H6A 0.95 . ?
C7 C8 1.397(7) . ?
C7 C11 1.402(6) . ?
C8 C9 1.382(7) . ?
C8 H8A 0.95 . ?
C9 C10 1.398(7) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.433(6) . ?
C13 C14 1.391(7) . ?
C13 H13A 0.95 . ?
C14 C15 1.350(8) . ?
C14 H14A 0.95 . ?
C15 C16 1.417(7) . ?
C15 H15A 0.95 . ?
C16 C24 1.391(6) . ?
C16 C17 1.425(7) . ?
C17 C18 1.350(8) . ?
C17 H17A 0.95 . ?
C18 C19 1.431(7) . ?
C18 H18A 0.95 . ?
C19 C23 1.401(6) . ?
C19 C20 1.419(7) . ?
C20 C21 1.360(8) . ?
C20 H20A 0.95 . ?
C21 C22 1.399(7) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.448(6) . ?
C25 C26 1.429(7) . ?
C25 H25A 0.95 . ?
C26 C27 1.345(8) . ?
C26 H26A 0.95 . ?
C27 C28 1.408(7) . ?
C27 H27A 0.95 . ?
C28 C36 1.409(7) . ?
C28 C29 1.436(8) . ?
C29 C30 1.363(8) . ?
C29 H29A 0.95 . ?
C30 C31 1.433(8) . ?
C30 H30A 0.95 . ?
C31 C32 1.395(8) . ?
C31 C35 1.402(6) . ?
C32 C33 1.363(9) . ?
C32 H32A 0.95 . ?
C33 C34 1.396(8) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.432(7) . ?
N12 C37 1.135(9) . ?
C37 C38 1.449(12) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
N13 C39 1.165(11) . ?
C39 C40 1.433(12) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
N14 C41 1.125(11) . ?
C41 C42 1.459(12) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
N132 C392 1.171(12) . ?
C392 C402 1.450(13) . ?
C402 H42D 0.98 . ?
C402 H42E 0.98 . ?
C402 H42F 0.98 . ?
N142 C412 1.148(12) . ?
C412 C422 1.430(12) . ?
C422 H42K 0.98 . ?
C422 H42L 0.98 . ?
C422 H42M 0.98 . ?

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
O5 Tb1 O10 77.34(18) . . ?
O5 Tb1 O2 121.49(14) . . ?
O10 Tb1 O2 126.13(15) . . ?
O5 Tb1 O13 74.30(14) . . ?
O10 Tb1 O13 144.50(16) . . ?
O2 Tb1 O13 87.32(15) . . ?
O5 Tb1 O8 73.90(15) . . ?
O10 Tb1 O8 76.22(13) . . ?
O2 Tb1 O8 153.36(14) . . ?
O13 Tb1 O8 75.74(15) . . ?
O5 Tb1 O11 86.10(16) . . ?
O10 Tb1 O11 51.53(13) . . ?
O2 Tb1 O11 78.04(13) . . ?
O13 Tb1 O11 144.57(14) . . ?
O8 Tb1 O11 127.13(13) . . ?
O5 Tb1 O1 162.11(14) . . ?
O10 Tb1 O1 93.69(17) . . ?
O2 Tb1 O1 52.16(11) . . ?
O13 Tb1 O1 119.03(13) . . ?
O8 Tb1 O1 119.41(13) . . ?
O11 Tb1 O1 76.27(15) . . ?
O5 Tb1 O4 52.52(15) . . ?
O10 Tb1 O4 108.94(17) . . ?
O2 Tb1 O4 68.98(12) . . ?
O13 Tb1 O4 69.00(15) . . ?
O8 Tb1 O4 121.35(13) . . ?
O11 Tb1 O4 75.63(16) . . ?
O1 Tb1 O4 118.44(12) . . ?
O5 Tb1 O14 123.92(14) . . ?
O10 Tb1 O14 140.92(18) . . ?
O2 Tb1 O14 74.02(17) . . ?
O13 Tb1 O14 51.53(12) . . ?
O8 Tb1 O14 79.33(17) . . ?
O11 Tb1 O14 146.78(16) . . ?
O1 Tb1 O14 72.53(13) . . ?
O4 Tb1 O14 109.76(16) . . ?
O5 Tb1 O7 120.88(15) . . ?
O10 Tb1 O7 69.77(18) . . ?
O2 Tb1 O7 117.61(13) . . ?
O13 Tb1 O7 107.77(15) . . ?
O8 Tb1 O7 51.64(13) . . ?
O11 Tb1 O7 107.62(16) . . ?
O1 Tb1 O7 68.62(12) . . ?
O4 Tb1 O7 172.93(13) . . ?
O14 Tb1 O7 71.15(17) . . ?
O5 Tb1 N2 26.61(14) . . ?
O10 Tb1 N2 95.70(18) . . ?
O2 Tb1 N2 95.07(13) . . ?
O13 Tb1 N2 66.67(12) . . ?
O8 Tb1 N2 96.82(14) . . ?
O11 Tb1 N2 82.53(15) . . ?
O1 Tb1 N2 143.77(13) . . ?
O4 Tb1 N2 26.18(13) . . ?
O14 Tb1 N2 117.24(13) . . ?
O7 Tb1 N2 146.96(14) . . ?
O5 Tb1 N5 99.08(14) . . ?
O10 Tb1 N5 151.87(14) . . ?
O2 Tb1 N5 79.85(14) . . ?
O13 Tb1 N5 25.70(13) . . ?
O8 Tb1 N5 76.00(13) . . ?
O11 Tb1 N5 156.60(13) . . ?
O1 Tb1 N5 96.02(13) . . ?
O4 Tb1 N5 89.38(15) . . ?
O14 Tb1 N5 25.83(13) . . ?
O7 Tb1 N5 89.38(16) . . ?
N2 Tb1 N5 91.92(13) . . ?
N10 Co1 N6 90.19(15) . . ?
N10 Co1 N7 96.81(15) . . ?
N6 Co1 N7 78.15(14) . . ?
N10 Co1 N11 78.27(15) . . ?
N6 Co1 N11 98.16(15) . . ?
N7 Co1 N11 173.92(15) . . ?
N10 Co1 N9 173.14(15) . . ?
N6 Co1 N9 95.02(14) . . ?
N7 Co1 N9 88.64(15) . . ?
N11 Co1 N9 96.54(15) . . ?
N10 Co1 N8 97.42(15) . . ?
N6 Co1 N8 170.94(15) . . ?
N7 Co1 N8 95.99(14) . . ?
N11 Co1 N8 88.25(15) . . ?
N9 Co1 N8 77.80(15) . . ?
N1 O1 Tb1 95.5(3) . . ?
N1 O2 Tb1 96.3(3) . . ?
N2 O4 Tb1 94.6(3) . . ?
N2 O5 Tb1 96.5(3) . . ?
N3 O7 Tb1 94.0(3) . . ?
N3 O8 Tb1 96.9(3) . . ?
N4 O10 Tb1 97.1(3) . . ?
N4 O11 Tb1 96.8(3) . . ?
N5 O13 Tb1 96.4(3) . . ?
N5 O14 Tb1 95.4(3) . . ?
O3 N1 O2 123.4(5) . . ?
O3 N1 O1 121.2(5) . . ?
O2 N1 O1 115.4(4) . . ?
O3 N1 Tb1 174.0(4) . . ?
O2 N1 Tb1 57.6(2) . . ?
O1 N1 Tb1 58.3(2) . . ?
O6 N2 O4 122.7(5) . . ?
O6 N2 O5 122.0(5) . . ?
O4 N2 O5 115.3(4) . . ?
O6 N2 Tb1 170.6(4) . . ?
O4 N2 Tb1 59.2(2) . . ?
O5 N2 Tb1 56.9(2) . . ?
O9 N3 O8 121.6(5) . . ?
O9 N3 O7 121.1(5) . . ?
O8 N3 O7 117.3(4) . . ?
O9 N3 Tb1 176.1(4) . . ?
O8 N3 Tb1 57.4(2) . . ?
O7 N3 Tb1 60.0(2) . . ?
O12 N4 O11 123.9(5) . . ?
O12 N4 O10 121.6(5) . . ?
O11 N4 O10 114.4(4) . . ?
O12 N4 Tb1 176.2(5) . . ?
O11 N4 Tb1 57.6(2) . . ?
O10 N4 Tb1 56.9(2) . . ?
O15 N5 O13 121.2(5) . . ?
O15 N5 O14 122.2(5) . . ?
O13 N5 O14 116.6(4) . . ?
O15 N5 Tb1 178.7(4) . . ?
O13 N5 Tb1 57.9(2) . . ?
O14 N5 Tb1 58.8(2) . . ?
C1 N6 C12 117.8(4) . . ?
C1 N6 Co1 128.5(3) . . ?
C12 N6 Co1 113.7(3) . . ?
C10 N7 C11 118.5(4) . . ?
C10 N7 Co1 128.1(3) . . ?
C11 N7 Co1 113.3(3) . . ?
C13 N8 C24 117.9(4) . . ?
C13 N8 Co1 128.4(3) . . ?
C24 N8 Co1 113.7(3) . . ?
C22 N9 C23 118.0(4) . . ?
C22 N9 Co1 128.0(4) . . ?
C23 N9 Co1 113.9(3) . . ?
C25 N10 C36 119.0(4) . . ?
C25 N10 Co1 127.8(3) . . ?
C36 N10 Co1 113.2(3) . . ?
C34 N11 C35 118.0(4) . . ?
C34 N11 Co1 128.7(3) . . ?
C35 N11 Co1 113.1(3) . . ?
N6 C1 C2 123.7(5) . . ?
N6 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 H2A 121.1 . . ?
C1 C2 H2A 121.1 . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C12 116.6(5) . . ?
C3 C4 C5 124.0(5) . . ?
C12 C4 C5 119.3(5) . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C8 C7 C11 117.3(4) . . ?
C8 C7 C6 123.2(5) . . ?
C11 C7 C6 119.5(5) . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 118.8(5) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
N7 C10 C9 122.6(4) . . ?
N7 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
N7 C11 C7 122.9(4) . . ?
N7 C11 C12 117.4(4) . . ?
C7 C11 C12 119.7(4) . . ?
N6 C12 C4 123.0(4) . . ?
N6 C12 C11 117.4(4) . . ?
C4 C12 C11 119.6(4) . . ?
N8 C13 C14 122.1(5) . . ?
N8 C13 H13A 118.9 . . ?
C14 C13 H13A 118.9 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 119.2(5) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C24 C16 C15 116.6(5) . . ?
C24 C16 C17 120.1(5) . . ?
C15 C16 C17 123.2(5) . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 121.2(5) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C23 C19 C20 117.1(5) . . ?
C23 C19 C18 119.3(5) . . ?
C20 C19 C18 123.6(5) . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
N9 C22 C21 122.5(5) . . ?
N9 C22 H22A 118.8 . . ?
C21 C22 H22A 118.8 . . ?
N9 C23 C19 123.2(4) . . ?
N9 C23 C24 117.3(4) . . ?
C19 C23 C24 119.4(4) . . ?
N8 C24 C16 123.6(4) . . ?
N8 C24 C23 117.1(4) . . ?
C16 C24 C23 119.3(4) . . ?
N10 C25 C26 121.6(5) . . ?
N10 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C27 C28 C36 117.0(5) . . ?
C27 C28 C29 123.8(5) . . ?
C36 C28 C29 119.2(5) . . ?
C30 C29 C28 121.1(5) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C29 C30 C31 120.7(5) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
C32 C31 C35 117.9(5) . . ?
C32 C31 C30 123.0(5) . . ?
C35 C31 C30 119.1(5) . . ?
C33 C32 C31 119.2(5) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 119.7(5) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
N11 C34 C33 122.8(5) . . ?
N11 C34 H34A 118.6 . . ?
C33 C34 H34A 118.6 . . ?
N11 C35 C31 122.4(4) . . ?
N11 C35 C36 116.9(4) . . ?
C31 C35 C36 120.7(4) . . ?
N10 C36 C28 122.7(4) . . ?
N10 C36 C35 118.1(4) . . ?
C28 C36 C35 119.2(4) . . ?
N12 C37 C38 178.5(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N13 C39 C40 171(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N14 C41 C42 165(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N132 C392 C402 160(3) . . ?
C392 C402 H42D 109.5 . . ?
C392 C402 H42E 109.5 . . ?
H42D C402 H42E 109.5 . . ?
C392 C402 H42F 109.5 . . ?
H42D C402 H42F 109.5 . . ?
H42E C402 H42F 109.5 . . ?
N142 C412 C422 172(3) . . ?
C412 C422 H42K 109.5 . . ?
C412 C422 H42L 109.5 . . ?
H42K C422 H42L 109.5 . . ?
C412 C422 H42M 109.5 . . ?
H42K C422 H42M 109.5 . . ?
H42L C422 H42M 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C13 H13A O13 0.95 2.52 3.241(6) 132.6 2_564 yes
C14 H14A O4 0.95 2.57 3.280(7) 131.4 2_564 yes
C21 H21A O5 0.95 2.6 3.185(7) 120.2 . yes
C22 H22A O5 0.95 2.5 3.146(6) 125.1 . yes
C25 H25A N13a 0.95 2.46 3.260(16) 141.7 4_565 yes

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoDy
_database_code_depnum_ccdc_archive 'CCDC 2295262'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2016-10-16T21:18:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, Dy N5 O15'
_chemical_formula_sum            'C36 H24 Co Dy N11 O15'
_chemical_formula_weight         1072.09

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   17.7940(4)
_cell_length_b                   12.4847(3)
_cell_length_c                   19.4090(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.8510(10)
_cell_angle_gamma                90
_cell_volume                     4029.38(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.92

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2120

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_T_max  0.7462

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_number            56647
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.98
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.98
_reflns_Friedel_coverage         0
_reflns_number_total             12597
_reflns_number_gt                10670
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12597
_refine_ls_number_parameters     593
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0741
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.432
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.089

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Dy1 Dy 0.06843(2) 0.14748(2) 0.30433(2) 0.02020(3) Uani 1 1 d . . . . .
Co1 Co 0.64848(2) 0.21409(2) 0.38367(2) 0.01776(6) Uani 1 1 d . . . . .
O1 O 0.12034(11) -0.00519(14) 0.38617(10) 0.0402(4) Uani 1 1 d D . . . .
O2 O 0.04078(10) -0.04467(14) 0.27672(9) 0.0347(4) Uani 1 1 d D . . . .
O3 O 0.09420(13) -0.17161(14) 0.35616(11) 0.0454(5) Uani 1 1 d D . . . .
N7 N 0.08573(12) -0.07711(15) 0.34003(11) 0.0306(4) Uani 1 1 d D . . . .
O4 O 0.19353(9) 0.21100(15) 0.39319(9) 0.0335(4) Uani 1 1 d . . . . .
O5 O 0.10156(9) 0.19371(16) 0.43955(9) 0.0339(4) Uani 1 1 d . . . . .
O6 O 0.22245(11) 0.23569(18) 0.51027(9) 0.0437(5) Uani 1 1 d . . . . .
N8 N 0.17369(11) 0.21358(16) 0.44976(10) 0.0257(4) Uani 1 1 d . . . . .
O7 O -0.07169(10) 0.14298(14) 0.22109(10) 0.0349(4) Uani 1 1 d . . . . .
O8 O -0.04923(9) 0.11246(14) 0.33589(9) 0.0292(3) Uani 1 1 d . . . . .
O9 O -0.17218(9) 0.11454(14) 0.25737(12) 0.0403(4) Uani 1 1 d . . . . .
O10 O 0.1776(3) 0.1089(5) 0.2626(2) 0.0390(11) Uani 0.65 1 d D U P A 1
O11 O 0.0622(2) 0.1263(4) 0.1760(2) 0.0391(9) Uani 0.65 1 d D U P A 1
O12 O 0.1677(2) 0.1029(4) 0.1466(2) 0.0690(12) Uani 0.65 1 d D U P A 1
N10 N 0.1363(2) 0.1151(4) 0.1918(2) 0.0400(9) Uani 0.65 1 d D . P A 1
O102 O 0.1771(7) 0.0800(9) 0.2715(6) 0.042(3) Uiso 0.35 1 d D . P A 2
O112 O 0.0650(5) 0.0938(6) 0.1810(5) 0.0298(19) Uiso 0.35 1 d D . P A 2
O122 O 0.1687(6) 0.0349(7) 0.1605(5) 0.079(3) Uiso 0.35 1 d D . P A 2
N102 N 0.1383(5) 0.0722(6) 0.2026(4) 0.035(2) Uiso 0.35 1 d D . P A 2
O13 O 0.07870(17) 0.31424(19) 0.24693(15) 0.0693(8) Uani 1 1 d . . . . .
O14 O 0.01414(12) 0.32477(14) 0.31950(11) 0.0405(4) Uani 1 1 d . . . . .
O15 O 0.01949(12) 0.46289(14) 0.25249(11) 0.0468(5) Uani 1 1 d . . . . .
N11 N 0.03648(12) 0.37071(16) 0.27213(11) 0.0309(4) Uani 1 1 d . . . . .
N1 N 0.52331(10) 0.19189(14) 0.35953(9) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.64628(11) 0.15355(13) 0.48618(10) 0.0218(3) Uani 1 1 d . . . . .
N3 N 0.64451(10) 0.37265(14) 0.42610(10) 0.0214(3) Uani 1 1 d . . . . .
N4 N 0.77294(10) 0.25288(14) 0.43231(9) 0.0211(3) Uani 1 1 d . . . . .
N5 N 0.66447(9) 0.06318(13) 0.33964(9) 0.0189(3) Uani 1 1 d . . . . .
N6 N 0.63948(9) 0.25718(13) 0.27531(9) 0.0181(3) Uani 1 1 d . . . . .
N9 N -0.10041(11) 0.12342(14) 0.27024(12) 0.0275(4) Uani 1 1 d . . . . .
C1 C 0.46318(12) 0.20454(18) 0.29591(12) 0.0260(4) Uani 1 1 d . . . . .
H1A H 0.4752 0.2159 0.2525 0.031 Uiso 1 1 calc R U . . .
C2 C 0.38243(13) 0.2018(2) 0.29022(14) 0.0333(5) Uani 1 1 d . . . . .
H2A H 0.3409 0.2107 0.2436 0.04 Uiso 1 1 calc R U . . .
C3 C 0.36362(13) 0.1863(2) 0.35182(14) 0.0345(5) Uani 1 1 d . . . . .
H3A H 0.309 0.186 0.3485 0.041 Uiso 1 1 calc R U . . .
C4 C 0.42578(13) 0.17060(18) 0.42036(13) 0.0271(4) Uani 1 1 d . . . . .
C5 C 0.41246(15) 0.1509(2) 0.48788(15) 0.0354(5) Uani 1 1 d . . . . .
H5A H 0.3592 0.1529 0.4882 0.043 Uiso 1 1 calc R U . . .
C6 C 0.47416(16) 0.1295(2) 0.55101(14) 0.0356(5) Uani 1 1 d . . . . .
H6A H 0.4635 0.1159 0.5948 0.043 Uiso 1 1 calc R U . . .
C7 C 0.55571(14) 0.12673(18) 0.55313(13) 0.0281(4) Uani 1 1 d . . . . .
C8 C 0.62202(16) 0.0984(2) 0.61604(13) 0.0347(5) Uani 1 1 d . . . . .
H8A H 0.6144 0.0797 0.6605 0.042 Uiso 1 1 calc R U . . .
C9 C 0.69689(15) 0.0981(2) 0.61277(12) 0.0352(5) Uani 1 1 d . . . . .
H9A H 0.7419 0.0779 0.6546 0.042 Uiso 1 1 calc R U . . .
C10 C 0.70739(14) 0.12800(19) 0.54688(12) 0.0292(5) Uani 1 1 d . . . . .
H10A H 0.7603 0.1299 0.5458 0.035 Uiso 1 1 calc R U . . .
C11 C 0.57081(12) 0.15108(16) 0.48855(12) 0.0215(4) Uani 1 1 d . . . . .
C12 C 0.50506(12) 0.17302(16) 0.42113(12) 0.0215(4) Uani 1 1 d . . . . .
C13 C 0.58206(13) 0.43523(18) 0.41967(12) 0.0279(4) Uani 1 1 d . . . . .
H13A H 0.5309 0.4155 0.3853 0.034 Uiso 1 1 calc R U . . .
C14 C 0.58789(15) 0.52872(19) 0.46093(13) 0.0327(5) Uani 1 1 d . . . . .
H14A H 0.5417 0.5719 0.4537 0.039 Uiso 1 1 calc R U . . .
C15 C 0.66072(15) 0.55740(19) 0.51175(13) 0.0327(5) Uani 1 1 d . . . . .
H15A H 0.6653 0.6194 0.5414 0.039 Uiso 1 1 calc R U . . .
C16 C 0.72901(14) 0.49409(17) 0.51981(11) 0.0263(4) Uani 1 1 d . . . . .
C17 C 0.80797(16) 0.51997(19) 0.56960(13) 0.0344(5) Uani 1 1 d . . . . .
H17A H 0.815 0.5787 0.6024 0.041 Uiso 1 1 calc R U . . .
C18 C 0.87277(15) 0.4623(2) 0.57086(13) 0.0340(5) Uani 1 1 d . . . . .
H18A H 0.9247 0.4822 0.6036 0.041 Uiso 1 1 calc R U . . .
C19 C 0.86396(13) 0.37164(18) 0.52342(12) 0.0260(4) Uani 1 1 d . . . . .
C20 C 0.92885(13) 0.3121(2) 0.51870(13) 0.0335(5) Uani 1 1 d . . . . .
H20A H 0.9823 0.3309 0.5485 0.04 Uiso 1 1 calc R U . . .
C21 C 0.91550(13) 0.2272(2) 0.47152(13) 0.0343(5) Uani 1 1 d . . . . .
H21A H 0.9593 0.1878 0.4673 0.041 Uiso 1 1 calc R U . . .
C22 C 0.83602(12) 0.19902(19) 0.42936(12) 0.0273(4) Uani 1 1 d . . . . .
H22A H 0.827 0.1389 0.3974 0.033 Uiso 1 1 calc R U . . .
C23 C 0.78643(12) 0.33992(16) 0.47731(11) 0.0206(4) Uani 1 1 d . . . . .
C24 C 0.71765(12) 0.40316(16) 0.47453(11) 0.0208(4) Uani 1 1 d . . . . .
C25 C 0.67530(12) -0.03277(17) 0.37183(12) 0.0248(4) Uani 1 1 d . . . . .
H25A H 0.6804 -0.0372 0.4222 0.03 Uiso 1 1 calc R U . . .
C26 C 0.67947(13) -0.12728(17) 0.33454(14) 0.0285(5) Uani 1 1 d . . . . .
H26A H 0.6866 -0.1944 0.3591 0.034 Uiso 1 1 calc R U . . .
C27 C 0.67307(13) -0.12167(17) 0.26246(13) 0.0270(4) Uani 1 1 d . . . . .
H27A H 0.6761 -0.1851 0.2365 0.032 Uiso 1 1 calc R U . . .
C28 C 0.66205(12) -0.02220(16) 0.22684(12) 0.0224(4) Uani 1 1 d . . . . .
C29 C 0.65515(13) -0.00922(18) 0.15146(12) 0.0286(4) Uani 1 1 d . . . . .
H29A H 0.6579 -0.0705 0.1235 0.034 Uiso 1 1 calc R U . . .
C30 C 0.64476(13) 0.08829(18) 0.11933(12) 0.0262(4) Uani 1 1 d . . . . .
H30A H 0.6416 0.0947 0.0696 0.031 Uiso 1 1 calc R U . . .
C31 C 0.63845(11) 0.18229(16) 0.15947(11) 0.0200(4) Uani 1 1 d . . . . .
C32 C 0.62495(12) 0.28533(17) 0.12849(12) 0.0240(4) Uani 1 1 d . . . . .
H32A H 0.6197 0.2958 0.0785 0.029 Uiso 1 1 calc R U . . .
C33 C 0.61947(13) 0.37068(17) 0.17086(12) 0.0257(4) Uani 1 1 d . . . . .
H33A H 0.6102 0.4408 0.1506 0.031 Uiso 1 1 calc R U . . .
C34 C 0.62763(13) 0.35324(16) 0.24439(12) 0.0228(4) Uani 1 1 d . . . . .
H34A H 0.6245 0.4131 0.2735 0.027 Uiso 1 1 calc R U . . .
C35 C 0.64489(11) 0.17208(15) 0.23342(10) 0.0170(3) Uani 1 1 d . . . . .
C36 C 0.65737(11) 0.06840(15) 0.26771(10) 0.0181(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Dy1 O102 2.394(13) . ?
Dy1 O13 2.399(2) . ?
Dy1 O10 2.404(4) . ?
Dy1 O4 2.4136(15) . ?
Dy1 O8 2.4213(15) . ?
Dy1 O7 2.4418(17) . ?
Dy1 O1 2.4422(17) . ?
Dy1 O112 2.465(10) . ?
Dy1 O11 2.467(4) . ?
Dy1 O2 2.4691(17) . ?
Dy1 O14 2.4742(18) . ?
Dy1 O5 2.5430(16) . ?
Co1 N6 2.1208(16) . ?
Co1 N1 2.1247(16) . ?
Co1 N5 2.1292(16) . ?
Co1 N4 2.1311(16) . ?
Co1 N2 2.1417(18) . ?
Co1 N3 2.1548(17) . ?
O1 N7 1.263(2) . ?
O2 N7 1.271(3) . ?
O3 N7 1.216(2) . ?
O4 N8 1.268(2) . ?
O5 N8 1.252(2) . ?
O6 N8 1.218(2) . ?
O7 N9 1.256(3) . ?
O8 N9 1.283(2) . ?
O9 N9 1.216(2) . ?
O10 N10 1.310(5) . ?
O11 N10 1.252(5) . ?
O12 N10 1.205(4) . ?
O102 N102 1.272(10) . ?
O112 N102 1.250(9) . ?
O122 N102 1.220(9) . ?
O13 N11 1.250(3) . ?
O14 N11 1.262(3) . ?
O15 N11 1.216(3) . ?
N1 C1 1.324(3) . ?
N1 C12 1.366(3) . ?
N2 C10 1.327(3) . ?
N2 C11 1.360(3) . ?
N3 C13 1.327(3) . ?
N3 C24 1.361(3) . ?
N4 C22 1.327(3) . ?
N4 C23 1.361(3) . ?
N5 C25 1.333(3) . ?
N5 C36 1.358(2) . ?
N6 C34 1.324(3) . ?
N6 C35 1.362(2) . ?
C1 C2 1.402(3) . ?
C1 H1A 0.95 . ?
C2 C3 1.365(3) . ?
C2 H2A 0.95 . ?
C3 C4 1.409(3) . ?
C3 H3A 0.95 . ?
C4 C12 1.406(3) . ?
C4 C5 1.434(3) . ?
C5 C6 1.349(4) . ?
C5 H5A 0.95 . ?
C6 C7 1.437(3) . ?
C6 H6A 0.95 . ?
C7 C11 1.405(3) . ?
C7 C8 1.408(3) . ?
C8 C9 1.356(3) . ?
C8 H8A 0.95 . ?
C9 C10 1.407(3) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.437(3) . ?
C13 C14 1.398(3) . ?
C13 H13A 0.95 . ?
C14 C15 1.368(3) . ?
C14 H14A 0.95 . ?
C15 C16 1.411(3) . ?
C15 H15A 0.95 . ?
C16 C24 1.406(3) . ?
C16 C17 1.430(3) . ?
C17 C18 1.352(4) . ?
C17 H17A 0.95 . ?
C18 C19 1.432(3) . ?
C18 H18A 0.95 . ?
C19 C20 1.404(3) . ?
C19 C23 1.408(3) . ?
C20 C21 1.364(4) . ?
C20 H20A 0.95 . ?
C21 C22 1.404(3) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.441(3) . ?
C25 C26 1.400(3) . ?
C25 H25A 0.95 . ?
C26 C27 1.364(3) . ?
C26 H26A 0.95 . ?
C27 C28 1.401(3) . ?
C27 H27A 0.95 . ?
C28 C36 1.401(3) . ?
C28 C29 1.433(3) . ?
C29 C30 1.350(3) . ?
C29 H29A 0.95 . ?
C30 C31 1.435(3) . ?
C30 H30A 0.95 . ?
C31 C32 1.404(3) . ?
C31 C35 1.404(3) . ?
C32 C33 1.371(3) . ?
C32 H32A 0.95 . ?
C33 C34 1.399(3) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.436(3) . ?

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
O102 Dy1 O13 88.8(3) . . ?
O13 Dy1 O10 79.23(18) . . ?
O102 Dy1 O4 71.3(3) . . ?
O13 Dy1 O4 80.98(9) . . ?
O10 Dy1 O4 69.90(10) . . ?
O102 Dy1 O8 149.0(3) . . ?
O13 Dy1 O8 119.33(7) . . ?
O10 Dy1 O8 157.53(16) . . ?
O4 Dy1 O8 122.63(5) . . ?
O102 Dy1 O7 123.2(3) . . ?
O13 Dy1 O7 86.63(8) . . ?
O10 Dy1 O7 121.97(10) . . ?
O4 Dy1 O7 160.94(6) . . ?
O8 Dy1 O7 52.56(6) . . ?
O102 Dy1 O1 75.2(2) . . ?
O13 Dy1 O1 154.92(8) . . ?
O10 Dy1 O1 84.20(17) . . ?
O4 Dy1 O1 75.68(6) . . ?
O8 Dy1 O1 81.69(6) . . ?
O7 Dy1 O1 118.24(6) . . ?
O102 Dy1 O112 52.3(3) . . ?
O13 Dy1 O112 76.39(19) . . ?
O4 Dy1 O112 118.7(2) . . ?
O8 Dy1 O112 118.1(2) . . ?
O7 Dy1 O112 71.6(2) . . ?
O1 Dy1 O112 106.99(17) . . ?
O13 Dy1 O11 66.90(14) . . ?
O10 Dy1 O11 52.42(13) . . ?
O4 Dy1 O11 117.08(10) . . ?
O8 Dy1 O11 120.23(10) . . ?
O7 Dy1 O11 70.18(10) . . ?
O1 Dy1 O11 116.34(13) . . ?
O102 Dy1 O2 73.6(3) . . ?
O13 Dy1 O2 141.69(8) . . ?
O10 Dy1 O2 81.65(16) . . ?
O4 Dy1 O2 122.43(6) . . ?
O8 Dy1 O2 75.88(6) . . ?
O7 Dy1 O2 75.90(6) . . ?
O1 Dy1 O2 51.90(5) . . ?
O112 Dy1 O2 65.85(18) . . ?
O11 Dy1 O2 75.10(13) . . ?
O102 Dy1 O14 137.1(3) . . ?
O13 Dy1 O14 51.41(7) . . ?
O10 Dy1 O14 128.00(17) . . ?
O4 Dy1 O14 85.46(6) . . ?
O8 Dy1 O14 73.86(6) . . ?
O7 Dy1 O14 75.48(6) . . ?
O1 Dy1 O14 133.95(6) . . ?
O112 Dy1 O14 118.88(18) . . ?
O11 Dy1 O14 109.67(13) . . ?
O2 Dy1 O14 147.03(6) . . ?
O102 Dy1 O5 116.2(2) . . ?
O13 Dy1 O5 104.73(8) . . ?
O10 Dy1 O5 118.35(10) . . ?
O4 Dy1 O5 51.10(5) . . ?
O8 Dy1 O5 71.55(5) . . ?
O7 Dy1 O5 119.68(6) . . ?
O1 Dy1 O5 67.10(6) . . ?
O112 Dy1 O5 168.57(19) . . ?
O11 Dy1 O5 167.60(11) . . ?
O2 Dy1 O5 113.56(6) . . ?
O14 Dy1 O5 68.35(6) . . ?
N6 Co1 N1 96.38(6) . . ?
N6 Co1 N5 78.48(6) . . ?
N1 Co1 N5 94.32(6) . . ?
N6 Co1 N4 94.67(6) . . ?
N1 Co1 N4 165.88(7) . . ?
N5 Co1 N4 96.47(6) . . ?
N6 Co1 N2 172.23(7) . . ?
N1 Co1 N2 78.14(7) . . ?
N5 Co1 N2 96.30(6) . . ?
N4 Co1 N2 91.63(7) . . ?
N6 Co1 N3 98.32(6) . . ?
N1 Co1 N3 91.70(7) . . ?
N5 Co1 N3 173.46(6) . . ?
N4 Co1 N3 78.01(7) . . ?
N2 Co1 N3 87.43(7) . . ?
N7 O1 Dy1 96.75(13) . . ?
N7 O2 Dy1 95.25(12) . . ?
O3 N7 O1 121.5(2) . . ?
O3 N7 O2 122.40(19) . . ?
O1 N7 O2 116.07(19) . . ?
O3 N7 Dy1 178.88(18) . . ?
O1 N7 Dy1 57.42(11) . . ?
O2 N7 Dy1 58.68(10) . . ?
N8 O4 Dy1 99.02(12) . . ?
N8 O5 Dy1 93.22(12) . . ?
O6 N8 O5 122.40(19) . . ?
O6 N8 O4 121.24(18) . . ?
O5 N8 O4 116.35(17) . . ?
O6 N8 Dy1 174.78(16) . . ?
O5 N8 Dy1 61.22(10) . . ?
O4 N8 Dy1 55.37(10) . . ?
N9 O7 Dy1 95.60(13) . . ?
N9 O8 Dy1 95.83(12) . . ?
N10 O10 Dy1 97.1(3) . . ?
N10 O11 Dy1 95.8(3) . . ?
O12 N10 O11 123.9(4) . . ?
O12 N10 O10 121.6(4) . . ?
O11 N10 O10 114.3(4) . . ?
O12 N10 Dy1 177.3(3) . . ?
O11 N10 Dy1 58.6(2) . . ?
O10 N10 Dy1 56.0(2) . . ?
N102 O102 Dy1 96.9(7) . . ?
N102 O112 Dy1 94.1(6) . . ?
O122 N102 O112 121.1(9) . . ?
O122 N102 O102 122.0(9) . . ?
O112 N102 O102 116.5(9) . . ?
O122 N102 Dy1 176.8(7) . . ?
O112 N102 Dy1 59.9(6) . . ?
O102 N102 Dy1 56.7(6) . . ?
N11 O13 Dy1 98.75(15) . . ?
N11 O14 Dy1 94.72(14) . . ?
O15 N11 O13 121.9(2) . . ?
O15 N11 O14 123.4(2) . . ?
O13 N11 O14 114.7(2) . . ?
O15 N11 Dy1 174.61(17) . . ?
O13 N11 Dy1 55.74(12) . . ?
O14 N11 Dy1 59.28(12) . . ?
C1 N1 C12 118.14(18) . . ?
C1 N1 Co1 128.73(14) . . ?
C12 N1 Co1 112.74(13) . . ?
C10 N2 C11 118.12(18) . . ?
C10 N2 Co1 129.03(15) . . ?
C11 N2 Co1 112.59(13) . . ?
C13 N3 C24 117.57(18) . . ?
C13 N3 Co1 130.17(15) . . ?
C24 N3 Co1 111.58(13) . . ?
C22 N4 C23 118.27(18) . . ?
C22 N4 Co1 128.85(15) . . ?
C23 N4 Co1 112.57(13) . . ?
C25 N5 C36 118.03(17) . . ?
C25 N5 Co1 128.67(14) . . ?
C36 N5 Co1 113.17(12) . . ?
C34 N6 C35 118.01(17) . . ?
C34 N6 Co1 128.53(14) . . ?
C35 N6 Co1 113.43(12) . . ?
O9 N9 O7 122.9(2) . . ?
O9 N9 O8 121.1(2) . . ?
O7 N9 O8 115.98(17) . . ?
O9 N9 Dy1 178.33(17) . . ?
O7 N9 Dy1 58.41(10) . . ?
O8 N9 Dy1 57.60(10) . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C12 C4 C3 117.0(2) . . ?
C12 C4 C5 119.1(2) . . ?
C3 C4 C5 123.9(2) . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 121.2(2) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C11 C7 C8 117.4(2) . . ?
C11 C7 C6 118.7(2) . . ?
C8 C7 C6 123.8(2) . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
N2 C10 C9 122.6(2) . . ?
N2 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
N2 C11 C7 122.6(2) . . ?
N2 C11 C12 117.27(18) . . ?
C7 C11 C12 120.07(19) . . ?
N1 C12 C4 123.00(19) . . ?
N1 C12 C11 117.36(18) . . ?
C4 C12 C11 119.61(19) . . ?
N3 C13 C14 123.3(2) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 119.4(2) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C24 C16 C15 117.2(2) . . ?
C24 C16 C17 119.5(2) . . ?
C15 C16 C17 123.3(2) . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 120.8(2) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C23 116.9(2) . . ?
C20 C19 C18 123.8(2) . . ?
C23 C19 C18 119.3(2) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 119.0(2) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
N4 C22 C21 122.7(2) . . ?
N4 C22 H22A 118.7 . . ?
C21 C22 H22A 118.7 . . ?
N4 C23 C19 122.79(19) . . ?
N4 C23 C24 117.39(18) . . ?
C19 C23 C24 119.78(19) . . ?
N3 C24 C16 123.19(19) . . ?
N3 C24 C23 117.59(18) . . ?
C16 C24 C23 119.20(18) . . ?
N5 C25 C26 122.7(2) . . ?
N5 C25 H25A 118.6 . . ?
C26 C25 H25A 118.6 . . ?
C27 C26 C25 119.1(2) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
C26 C27 C28 119.8(2) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C27 C28 C36 117.55(19) . . ?
C27 C28 C29 123.38(19) . . ?
C36 C28 C29 119.08(19) . . ?
C30 C29 C28 121.42(19) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C29 C30 C31 120.73(19) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C32 C31 C35 117.40(18) . . ?
C32 C31 C30 123.46(19) . . ?
C35 C31 C30 119.14(19) . . ?
C33 C32 C31 119.55(19) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C32 C33 C34 119.16(19) . . ?
C32 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
N6 C34 C33 123.05(19) . . ?
N6 C34 H34A 118.5 . . ?
C33 C34 H34A 118.5 . . ?
N6 C35 C31 122.81(18) . . ?
N6 C35 C36 117.30(17) . . ?
C31 C35 C36 119.89(17) . . ?
N5 C36 C28 122.75(18) . . ?
N5 C36 C35 117.52(17) . . ?
C28 C36 C35 119.73(18) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnY
_database_code_depnum_ccdc_archive 'CCDC 2295261'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2020-06-15T15:22:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 N6 Zn, N5 O15 Y'
_chemical_formula_sum            'C36 H24 N11 O15 Y Zn'
_chemical_formula_weight         1004.94

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   17.8105(5)
_cell_length_b                   12.4596(5)
_cell_length_c                   19.4286(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.5440(10)
_cell_angle_gamma                90
_cell_volume                     4037.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6063
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.1

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             2024
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   17.814   12.458   19.427   89.999  110.554   90.001
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.11
_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_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_T_max  0.7455
_shelx_estimated_absorpt_T_min   0.729
_shelx_estimated_absorpt_T_max   0.92

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_number            35818
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.239
_diffrn_reflns_theta_max         27.104
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             8877
_reflns_number_gt                5999
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8877
_refine_ls_number_parameters     614
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_restrained_S_all      1.08
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.085

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Y1 Y 0.06790(2) 0.14865(3) 0.30470(2) 0.02208(8) Uani 1 1 d . . . . .
Zn1 Zn 0.64721(2) 0.20995(3) 0.38245(2) 0.02172(10) Uani 1 1 d . . . . .
O1 O 0.12167(14) -0.0027(2) 0.38601(13) 0.0427(7) Uani 1 1 d D . . . .
O2 O 0.04250(13) -0.0430(2) 0.27743(12) 0.0381(6) Uani 1 1 d D . . . .
O3 O 0.09841(15) -0.1703(2) 0.35507(14) 0.0467(7) Uani 1 1 d D . . . .
N7 N 0.08780(16) -0.0755(3) 0.33952(16) 0.0342(7) Uani 1 1 d D . . . .
O4 O 0.19138(12) 0.2126(2) 0.39235(11) 0.0368(6) Uani 1 1 d . . . . .
O5 O 0.10045(12) 0.1942(2) 0.43949(12) 0.0363(6) Uani 1 1 d . . . . .
O6 O 0.22126(13) 0.2371(2) 0.50948(12) 0.0449(7) Uani 1 1 d . . . . .
N8 N 0.17238(15) 0.2149(2) 0.44938(14) 0.0287(7) Uani 1 1 d . . . . .
O7 O -0.07125(12) 0.1412(2) 0.22275(12) 0.0378(6) Uani 1 1 d . . . . .
O8 O -0.04789(12) 0.11083(19) 0.33765(12) 0.0326(6) Uani 1 1 d . . . . .
O9 O -0.17129(12) 0.11062(19) 0.25997(14) 0.0407(7) Uani 1 1 d . . . . .
O10 O 0.1761(11) 0.1159(13) 0.2617(6) 0.045(3) Uani 0.57 1 d D U P A 1
O11 O 0.0615(6) 0.1315(9) 0.1770(9) 0.039(3) Uani 0.57 1 d D U P A 1
O12 O 0.1663(6) 0.1090(7) 0.1462(5) 0.070(3) Uani 0.57 1 d D U P A 1
N10 N 0.1355(6) 0.1195(8) 0.1919(6) 0.043(3) Uani 0.57 1 d D U P A 1
O102 O 0.1765(14) 0.0870(16) 0.2705(8) 0.036(4) Uani 0.43 1 d D U P A 2
O112 O 0.0635(8) 0.0974(12) 0.1807(11) 0.031(3) Uani 0.43 1 d D U P A 2
O122 O 0.1682(8) 0.0419(11) 0.1596(7) 0.093(5) Uani 0.43 1 d D U P A 2
N102 N 0.1370(8) 0.0769(11) 0.2018(7) 0.039(3) Uani 0.43 1 d D U P A 2
O13 O 0.0778(2) 0.3149(3) 0.24799(18) 0.0740(10) Uani 1 1 d . . . . .
O14 O 0.01269(14) 0.3241(2) 0.32017(14) 0.0459(7) Uani 1 1 d . . . . .
O15 O 0.01757(15) 0.4637(2) 0.25346(14) 0.0478(7) Uani 1 1 d . . . . .
N11 N 0.03447(16) 0.3711(3) 0.27251(16) 0.0343(7) Uani 1 1 d . . . . .
N1 N 0.52106(13) 0.1913(2) 0.36005(13) 0.0230(6) Uani 1 1 d . . . . .
N2 N 0.64374(14) 0.1465(2) 0.48566(13) 0.0244(6) Uani 1 1 d . . . . .
N3 N 0.64392(14) 0.3729(2) 0.42489(13) 0.0249(6) Uani 1 1 d . . . . .
N4 N 0.77240(14) 0.2498(2) 0.43393(13) 0.0241(6) Uani 1 1 d . . . . .
N5 N 0.66609(13) 0.0581(2) 0.33820(13) 0.0222(6) Uani 1 1 d . . . . .
N6 N 0.63721(13) 0.2526(2) 0.27304(13) 0.0210(6) Uani 1 1 d . . . . .
N9 N -0.09914(15) 0.1208(2) 0.27257(16) 0.0309(7) Uani 1 1 d . . . . .
C1 C 0.46075(17) 0.2076(3) 0.29725(17) 0.0295(8) Uani 1 1 d . . . . .
H1A H 0.472552 0.220528 0.253931 0.035 Uiso 1 1 calc R U . . .
C2 C 0.38074(18) 0.2066(3) 0.29243(19) 0.0357(9) Uani 1 1 d . . . . .
H2A H 0.339075 0.216864 0.246341 0.043 Uiso 1 1 calc R U . . .
C3 C 0.36283(18) 0.1907(3) 0.35419(19) 0.0372(10) Uani 1 1 d . . . . .
H3A H 0.308561 0.191825 0.351585 0.045 Uiso 1 1 calc R U . . .
C4 C 0.42454(17) 0.1728(3) 0.42180(18) 0.0277(8) Uani 1 1 d . . . . .
C5 C 0.41144(19) 0.1539(3) 0.48962(19) 0.0372(9) Uani 1 1 d . . . . .
H5A H 0.358578 0.158205 0.490603 0.045 Uiso 1 1 calc R U . . .
C6 C 0.47249(19) 0.1301(3) 0.55167(19) 0.0379(9) Uani 1 1 d . . . . .
H6A H 0.461868 0.116707 0.595518 0.046 Uiso 1 1 calc R U . . .
C7 C 0.55321(18) 0.1247(3) 0.55302(17) 0.0287(8) Uani 1 1 d . . . . .
C8 C 0.6188(2) 0.0949(3) 0.61537(18) 0.0355(9) Uani 1 1 d . . . . .
H8A H 0.610898 0.077315 0.659916 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6937(2) 0.0913(3) 0.61169(18) 0.0380(9) Uani 1 1 d . . . . .
H9A H 0.738199 0.070182 0.65337 0.046 Uiso 1 1 calc R U . . .
C10 C 0.70462(18) 0.1189(3) 0.54602(17) 0.0313(9) Uani 1 1 d . . . . .
H10A H 0.757309 0.118054 0.544407 0.038 Uiso 1 1 calc R U . . .
C11 C 0.56862(17) 0.1486(3) 0.48875(16) 0.0228(7) Uani 1 1 d . . . . .
C12 C 0.50343(16) 0.1725(3) 0.42175(17) 0.0233(7) Uani 1 1 d . . . . .
C13 C 0.58158(18) 0.4362(3) 0.41776(17) 0.0288(8) Uani 1 1 d . . . . .
H13A H 0.531022 0.41755 0.382398 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5867(2) 0.5287(3) 0.45967(18) 0.0353(9) Uani 1 1 d . . . . .
H14A H 0.540712 0.572074 0.452335 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6590(2) 0.5561(3) 0.51153(18) 0.0343(9) Uani 1 1 d . . . . .
H15A H 0.6632 0.617447 0.541709 0.041 Uiso 1 1 calc R U . . .
C16 C 0.72665(19) 0.4925(3) 0.51957(17) 0.0288(8) Uani 1 1 d . . . . .
C17 C 0.8054(2) 0.5173(3) 0.57074(18) 0.0365(9) Uani 1 1 d . . . . .
H17A H 0.812208 0.575624 0.603857 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8699(2) 0.4588(3) 0.57234(18) 0.0379(9) Uani 1 1 d . . . . .
H18A H 0.921504 0.477807 0.605633 0.046 Uiso 1 1 calc R U . . .
C19 C 0.86162(18) 0.3688(3) 0.52483(16) 0.0278(8) Uani 1 1 d . . . . .
C20 C 0.92667(18) 0.3090(3) 0.52095(18) 0.0351(9) Uani 1 1 d . . . . .
H20A H 0.979622 0.327746 0.551385 0.042 Uiso 1 1 calc R U . . .
C21 C 0.91483(18) 0.2244(3) 0.47411(18) 0.0368(9) Uani 1 1 d . . . . .
H21A H 0.959063 0.185903 0.46986 0.044 Uiso 1 1 calc R U . . .
C22 C 0.83600(17) 0.1951(3) 0.43223(17) 0.0298(8) Uani 1 1 d . . . . .
H22A H 0.827581 0.133718 0.401394 0.036 Uiso 1 1 calc R U . . .
C23 C 0.78479(17) 0.3369(3) 0.47821(15) 0.0222(7) Uani 1 1 d . . . . .
C24 C 0.71676(17) 0.4017(3) 0.47481(16) 0.0245(8) Uani 1 1 d . . . . .
C25 C 0.67810(17) -0.0382(3) 0.37012(18) 0.0269(8) Uani 1 1 d . . . . .
H25A H 0.683712 -0.04293 0.420486 0.032 Uiso 1 1 calc R U . . .
C26 C 0.68280(17) -0.1319(3) 0.33302(18) 0.0306(8) Uani 1 1 d . . . . .
H26A H 0.690463 -0.199257 0.357463 0.037 Uiso 1 1 calc R U . . .
C27 C 0.67627(17) -0.1259(3) 0.26121(18) 0.0282(8) Uani 1 1 d . . . . .
H27A H 0.680147 -0.189106 0.235343 0.034 Uiso 1 1 calc R U . . .
C28 C 0.66384(17) -0.0265(3) 0.22553(17) 0.0238(7) Uani 1 1 d . . . . .
C29 C 0.65632(18) -0.0134(3) 0.15009(18) 0.0313(8) Uani 1 1 d . . . . .
H29A H 0.659255 -0.074762 0.122076 0.038 Uiso 1 1 calc R U . . .
C30 C 0.64516(18) 0.0843(3) 0.11811(17) 0.0291(8) Uani 1 1 d . . . . .
H30A H 0.642422 0.090941 0.068579 0.035 Uiso 1 1 calc R U . . .
C31 C 0.63738(17) 0.1781(3) 0.15763(16) 0.0234(7) Uani 1 1 d . . . . .
C32 C 0.62273(17) 0.2811(3) 0.12679(17) 0.0262(8) Uani 1 1 d . . . . .
H32A H 0.617898 0.291675 0.076991 0.031 Uiso 1 1 calc R U . . .
C33 C 0.61540(17) 0.3662(3) 0.16823(17) 0.0275(8) Uani 1 1 d . . . . .
H33A H 0.604956 0.43614 0.147587 0.033 Uiso 1 1 calc R U . . .
C34 C 0.62356(16) 0.3486(3) 0.24175(16) 0.0244(7) Uani 1 1 d . . . . .
H34A H 0.619078 0.408271 0.27049 0.029 Uiso 1 1 calc R U . . .
C35 C 0.64434(15) 0.1678(3) 0.23188(16) 0.0188(7) Uani 1 1 d . . . . .
C36 C 0.65860(16) 0.0637(3) 0.26633(16) 0.0203(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Y1 O13 2.382(3) . ?
Y1 O102 2.38(3) . ?
Y1 O10 2.39(2) . ?
Y1 O4 2.396(2) . ?
Y1 O8 2.411(2) . ?
Y1 O1 2.430(3) . ?
Y1 O7 2.432(2) . ?
Y1 O11 2.452(17) . ?
Y1 O2 2.453(3) . ?
Y1 O14 2.458(3) . ?
Y1 O112 2.47(2) . ?
Y1 O5 2.540(2) . ?
Zn1 N6 2.137(2) . ?
Zn1 N1 2.146(2) . ?
Zn1 N5 2.153(3) . ?
Zn1 N4 2.157(2) . ?
Zn1 N2 2.176(2) . ?
Zn1 N3 2.199(3) . ?
O1 N7 1.272(3) . ?
O2 N7 1.260(3) . ?
O3 N7 1.218(4) . ?
O4 N8 1.268(3) . ?
O5 N8 1.254(3) . ?
O6 N8 1.218(3) . ?
O7 N9 1.259(3) . ?
O8 N9 1.280(3) . ?
O9 N9 1.227(3) . ?
O10 N10 1.294(9) . ?
O11 N10 1.255(9) . ?
O12 N10 1.205(9) . ?
O102 N102 1.278(11) . ?
O112 N102 1.252(11) . ?
O122 N102 1.222(10) . ?
O13 N11 1.253(4) . ?
O14 N11 1.266(4) . ?
O15 N11 1.217(4) . ?
N1 C1 1.328(4) . ?
N1 C12 1.362(4) . ?
N2 C10 1.333(4) . ?
N2 C11 1.360(4) . ?
N3 C13 1.329(4) . ?
N3 C24 1.367(4) . ?
N4 C22 1.332(4) . ?
N4 C23 1.354(4) . ?
N5 C25 1.332(4) . ?
N5 C36 1.357(4) . ?
N6 C34 1.324(4) . ?
N6 C35 1.358(4) . ?
C1 C2 1.395(4) . ?
C1 H1A 0.95 . ?
C2 C3 1.360(5) . ?
C2 H2A 0.95 . ?
C3 C4 1.404(4) . ?
C3 H3A 0.95 . ?
C4 C12 1.405(4) . ?
C4 C5 1.436(5) . ?
C5 C6 1.343(4) . ?
C5 H5A 0.95 . ?
C6 C7 1.430(4) . ?
C6 H6A 0.95 . ?
C7 C11 1.401(4) . ?
C7 C8 1.406(4) . ?
C8 C9 1.361(5) . ?
C8 H8A 0.95 . ?
C9 C10 1.399(4) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.439(4) . ?
C13 C14 1.395(5) . ?
C13 H13A 0.95 . ?
C14 C15 1.370(4) . ?
C14 H14A 0.95 . ?
C15 C16 1.405(4) . ?
C15 H15A 0.95 . ?
C16 C24 1.400(5) . ?
C16 C17 1.440(4) . ?
C17 C18 1.351(5) . ?
C17 H17A 0.95 . ?
C18 C19 1.426(5) . ?
C18 H18A 0.95 . ?
C19 C20 1.402(5) . ?
C19 C23 1.408(4) . ?
C20 C21 1.360(5) . ?
C20 H20A 0.95 . ?
C21 C22 1.402(4) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.438(4) . ?
C25 C26 1.391(5) . ?
C25 H25A 0.95 . ?
C26 C27 1.361(4) . ?
C26 H26A 0.95 . ?
C27 C28 1.399(4) . ?
C27 H27A 0.95 . ?
C28 C36 1.397(4) . ?
C28 C29 1.434(4) . ?
C29 C30 1.350(5) . ?
C29 H29A 0.95 . ?
C30 C31 1.432(5) . ?
C30 H30A 0.95 . ?
C31 C32 1.401(5) . ?
C31 C35 1.410(4) . ?
C32 C33 1.365(4) . ?
C32 H32A 0.95 . ?
C33 C34 1.401(4) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.440(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 Y1 O102 87.3(5) . . ?
O13 Y1 O10 77.7(4) . . ?
O13 Y1 O4 80.85(11) . . ?
O102 Y1 O4 70.9(4) . . ?
O10 Y1 O4 69.7(3) . . ?
O13 Y1 O8 120.14(9) . . ?
O102 Y1 O8 149.9(5) . . ?
O10 Y1 O8 158.4(4) . . ?
O4 Y1 O8 122.25(7) . . ?
O13 Y1 O1 154.06(10) . . ?
O102 Y1 O1 76.0(4) . . ?
O10 Y1 O1 85.0(3) . . ?
O4 Y1 O1 75.06(8) . . ?
O8 Y1 O1 81.63(8) . . ?
O13 Y1 O7 87.39(10) . . ?
O102 Y1 O7 123.1(3) . . ?
O10 Y1 O7 121.8(3) . . ?
O4 Y1 O7 161.46(9) . . ?
O8 Y1 O7 52.86(8) . . ?
O1 Y1 O7 118.31(8) . . ?
O13 Y1 O11 65.9(3) . . ?
O10 Y1 O11 52.3(3) . . ?
O4 Y1 O11 116.9(3) . . ?
O8 Y1 O11 120.7(3) . . ?
O1 Y1 O11 117.2(3) . . ?
O7 Y1 O11 70.1(3) . . ?
O13 Y1 O2 141.68(10) . . ?
O102 Y1 O2 74.5(5) . . ?
O10 Y1 O2 82.4(4) . . ?
O4 Y1 O2 122.06(8) . . ?
O8 Y1 O2 75.94(8) . . ?
O1 Y1 O2 52.11(7) . . ?
O7 Y1 O2 75.70(8) . . ?
O11 Y1 O2 75.9(3) . . ?
O13 Y1 O14 51.76(9) . . ?
O102 Y1 O14 136.0(5) . . ?
O10 Y1 O14 126.9(4) . . ?
O4 Y1 O14 85.66(9) . . ?
O8 Y1 O14 74.04(8) . . ?
O1 Y1 O14 133.93(9) . . ?
O7 Y1 O14 75.80(8) . . ?
O11 Y1 O14 108.8(3) . . ?
O2 Y1 O14 147.19(8) . . ?
O13 Y1 O112 75.8(4) . . ?
O102 Y1 O112 52.7(4) . . ?
O4 Y1 O112 119.1(3) . . ?
O8 Y1 O112 118.2(4) . . ?
O1 Y1 O112 107.7(3) . . ?
O7 Y1 O112 71.0(3) . . ?
O2 Y1 O112 66.2(4) . . ?
O14 Y1 O112 118.2(3) . . ?
O13 Y1 O5 104.80(10) . . ?
O102 Y1 O5 116.5(3) . . ?
O10 Y1 O5 118.6(3) . . ?
O4 Y1 O5 51.14(7) . . ?
O8 Y1 O5 71.15(7) . . ?
O1 Y1 O5 66.92(8) . . ?
O7 Y1 O5 119.67(7) . . ?
O11 Y1 O5 167.2(3) . . ?
O2 Y1 O5 113.47(8) . . ?
O14 Y1 O5 68.38(8) . . ?
O112 Y1 O5 169.2(3) . . ?
N6 Zn1 N1 96.27(9) . . ?
N6 Zn1 N5 77.99(10) . . ?
N1 Zn1 N5 97.06(9) . . ?
N6 Zn1 N4 96.65(9) . . ?
N1 Zn1 N4 163.19(10) . . ?
N5 Zn1 N4 96.11(9) . . ?
N6 Zn1 N2 170.89(10) . . ?
N1 Zn1 N2 77.37(9) . . ?
N5 Zn1 N2 96.17(10) . . ?
N4 Zn1 N2 90.88(9) . . ?
N6 Zn1 N3 98.01(10) . . ?
N1 Zn1 N3 90.70(9) . . ?
N5 Zn1 N3 171.59(9) . . ?
N4 Zn1 N3 76.89(9) . . ?
N2 Zn1 N3 88.67(10) . . ?
N7 O1 Y1 96.37(19) . . ?
N7 O2 Y1 95.63(19) . . ?
O3 N7 O2 122.7(3) . . ?
O3 N7 O1 121.4(3) . . ?
O2 N7 O1 115.8(3) . . ?
O3 N7 Y1 178.3(2) . . ?
O2 N7 Y1 58.43(17) . . ?
O1 N7 Y1 57.45(17) . . ?
N8 O4 Y1 99.70(16) . . ?
N8 O5 Y1 93.17(16) . . ?
O6 N8 O5 122.8(3) . . ?
O6 N8 O4 121.5(2) . . ?
O5 N8 O4 115.7(2) . . ?
O6 N8 Y1 174.5(2) . . ?
O5 N8 Y1 61.21(14) . . ?
O4 N8 Y1 54.72(13) . . ?
N9 O7 Y1 95.21(16) . . ?
N9 O8 Y1 95.66(17) . . ?
N10 O10 Y1 97.8(10) . . ?
N10 O11 Y1 96.0(9) . . ?
O12 N10 O11 123.8(11) . . ?
O12 N10 O10 122.4(11) . . ?
O11 N10 O10 113.7(12) . . ?
O12 N10 Y1 177.7(8) . . ?
O11 N10 Y1 58.2(8) . . ?
O10 N10 Y1 55.6(9) . . ?
N102 O102 Y1 96.8(13) . . ?
N102 O112 Y1 93.5(11) . . ?
O122 N102 O112 121.5(14) . . ?
O122 N102 O102 121.5(14) . . ?
O112 N102 O102 116.8(14) . . ?
O122 N102 Y1 176.9(11) . . ?
O112 N102 Y1 60.3(10) . . ?
O102 N102 Y1 56.6(11) . . ?
N11 O13 Y1 98.9(2) . . ?
N11 O14 Y1 94.8(2) . . ?
O15 N11 O13 122.2(3) . . ?
O15 N11 O14 123.7(3) . . ?
O13 N11 O14 114.0(3) . . ?
O15 N11 Y1 175.2(2) . . ?
O13 N11 Y1 55.45(19) . . ?
O14 N11 Y1 59.00(18) . . ?
C1 N1 C12 118.2(3) . . ?
C1 N1 Zn1 128.4(2) . . ?
C12 N1 Zn1 112.86(18) . . ?
C10 N2 C11 118.4(3) . . ?
C10 N2 Zn1 128.8(2) . . ?
C11 N2 Zn1 112.33(19) . . ?
C13 N3 C24 117.9(3) . . ?
C13 N3 Zn1 129.8(2) . . ?
C24 N3 Zn1 111.4(2) . . ?
C22 N4 C23 118.4(3) . . ?
C22 N4 Zn1 128.3(2) . . ?
C23 N4 Zn1 113.0(2) . . ?
C25 N5 C36 117.9(3) . . ?
C25 N5 Zn1 128.8(2) . . ?
C36 N5 Zn1 113.1(2) . . ?
C34 N6 C35 118.2(3) . . ?
C34 N6 Zn1 128.2(2) . . ?
C35 N6 Zn1 113.6(2) . . ?
O9 N9 O7 122.4(3) . . ?
O9 N9 O8 121.4(3) . . ?
O7 N9 O8 116.2(2) . . ?
O9 N9 Y1 178.4(2) . . ?
O7 N9 Y1 58.58(13) . . ?
O8 N9 Y1 57.68(14) . . ?
N1 C1 C2 122.6(3) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3A 120 . . ?
C4 C3 H3A 120 . . ?
C3 C4 C12 117.0(3) . . ?
C3 C4 C5 124.0(3) . . ?
C12 C4 C5 119.0(3) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 121.3(3) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C11 C7 C8 117.4(3) . . ?
C11 C7 C6 118.9(3) . . ?
C8 C7 C6 123.7(3) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
N2 C10 C9 122.4(3) . . ?
N2 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
N2 C11 C7 122.6(3) . . ?
N2 C11 C12 117.3(3) . . ?
C7 C11 C12 120.1(3) . . ?
N1 C12 C4 122.7(3) . . ?
N1 C12 C11 118.0(2) . . ?
C4 C12 C11 119.3(3) . . ?
N3 C13 C14 123.2(3) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C24 C16 C15 118.1(3) . . ?
C24 C16 C17 118.8(3) . . ?
C15 C16 C17 123.1(3) . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C20 C19 C23 116.7(3) . . ?
C20 C19 C18 123.6(3) . . ?
C23 C19 C18 119.7(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 H21A 120.7 . . ?
C22 C21 H21A 120.7 . . ?
N4 C22 C21 122.7(3) . . ?
N4 C22 H22A 118.7 . . ?
C21 C22 H22A 118.7 . . ?
N4 C23 C19 122.7(3) . . ?
N4 C23 C24 118.3(3) . . ?
C19 C23 C24 118.9(3) . . ?
N3 C24 C16 122.3(3) . . ?
N3 C24 C23 117.3(3) . . ?
C16 C24 C23 120.3(3) . . ?
N5 C25 C26 122.9(3) . . ?
N5 C25 H25A 118.5 . . ?
C26 C25 H25A 118.5 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27A 120 . . ?
C28 C27 H27A 120 . . ?
C36 C28 C27 117.5(3) . . ?
C36 C28 C29 119.2(3) . . ?
C27 C28 C29 123.3(3) . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C29 C30 C31 121.1(3) . . ?
C29 C30 H30A 119.5 . . ?
C31 C30 H30A 119.5 . . ?
C32 C31 C35 117.2(3) . . ?
C32 C31 C30 123.8(3) . . ?
C35 C31 C30 119.0(3) . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32A 120 . . ?
C31 C32 H32A 120 . . ?
C32 C33 C34 118.8(3) . . ?
C32 C33 H33A 120.6 . . ?
C34 C33 H33A 120.6 . . ?
N6 C34 C33 123.1(3) . . ?
N6 C34 H34A 118.5 . . ?
C33 C34 H34A 118.5 . . ?
N6 C35 C31 122.6(3) . . ?
N6 C35 C36 117.7(3) . . ?
C31 C35 C36 119.7(3) . . ?
N5 C36 C28 122.7(3) . . ?
N5 C36 C35 117.6(3) . . ?
C28 C36 C35 119.8(3) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NiY
_database_code_depnum_ccdc_archive 'CCDC 2295266'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2016-10-16T21:07:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 N6 Ni, N5 O15 Y'
_chemical_formula_sum            'C36 H24 N11 Ni O15 Y'
_chemical_formula_weight         998.28

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   17.7131(4)
_cell_length_b                   12.4943(3)
_cell_length_c                   19.3020(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.6110(10)
_cell_angle_gamma                90
_cell_volume                     3998.35(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      28.02

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2016

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  0.7459

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_number            53619
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.112
_diffrn_reflns_theta_max         29.598
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             11238
_reflns_number_gt                8085
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11238
_refine_ls_number_parameters     593
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.079

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Y1 Y 0.06928(2) 0.14970(2) 0.30367(2) 0.01987(6) Uani 1 1 d . . . . .
Ni1 Ni 0.64926(2) 0.21479(2) 0.38436(2) 0.01806(7) Uani 1 1 d . . . . .
O1 O 0.11970(12) -0.00178(14) 0.38616(11) 0.0394(5) Uani 1 1 d D . . . .
O2 O 0.04094(11) -0.04116(15) 0.27581(10) 0.0339(4) Uani 1 1 d D . . . .
O3 O 0.09233(13) -0.16802(15) 0.35635(12) 0.0446(5) Uani 1 1 d D . . . .
N7 N 0.08453(12) -0.07371(17) 0.33955(12) 0.0305(5) Uani 1 1 d D . . . .
O4 O 0.19352(10) 0.21244(16) 0.39305(9) 0.0339(4) Uani 1 1 d . . . . .
O5 O 0.10096(10) 0.19598(16) 0.43938(10) 0.0338(4) Uani 1 1 d . . . . .
O6 O 0.22215(11) 0.23742(18) 0.51066(10) 0.0442(5) Uani 1 1 d . . . . .
N8 N 0.17332(12) 0.21506(17) 0.44989(11) 0.0256(4) Uani 1 1 d . . . . .
O7 O -0.07013(11) 0.14670(16) 0.21917(11) 0.0365(4) Uani 1 1 d . . . . .
O8 O -0.04913(10) 0.11439(14) 0.33431(10) 0.0297(4) Uani 1 1 d . . . . .
O9 O -0.17209(10) 0.11745(15) 0.25453(12) 0.0398(5) Uani 1 1 d . . . . .
O10 O 0.1788(3) 0.1104(6) 0.2634(3) 0.0386(13) Uani 0.65 1 d D U P A 1
O11 O 0.0645(3) 0.1283(5) 0.1753(3) 0.0385(11) Uani 0.65 1 d D U P A 1
O12 O 0.1714(2) 0.1027(4) 0.1477(2) 0.0679(13) Uani 0.65 1 d D U P A 1
N10 N 0.1387(2) 0.1157(4) 0.1925(2) 0.0388(10) Uani 0.65 1 d D . P A 1
O102 O 0.1782(8) 0.0812(11) 0.2722(6) 0.044(4) Uiso 0.35 1 d D . P A 2
O112 O 0.0668(6) 0.0961(7) 0.1803(7) 0.031(3) Uiso 0.35 1 d D . P A 2
O122 O 0.1708(6) 0.0336(8) 0.1609(5) 0.082(3) Uiso 0.35 1 d D . P A 2
N102 N 0.1387(5) 0.0708(6) 0.2023(5) 0.034(2) Uiso 0.35 1 d D . P A 2
O13 O 0.08076(17) 0.3151(2) 0.24723(15) 0.0682(8) Uani 1 1 d . . . . .
O14 O 0.01474(12) 0.32583(16) 0.31925(12) 0.0417(5) Uani 1 1 d . . . . .
O15 O 0.02121(13) 0.46437(16) 0.25244(12) 0.0481(5) Uani 1 1 d . . . . .
N11 N 0.03787(13) 0.37201(18) 0.27190(12) 0.0329(5) Uani 1 1 d . . . . .
N1 N 0.52571(11) 0.19384(15) 0.35919(11) 0.0211(4) Uani 1 1 d . . . . .
N2 N 0.64819(11) 0.15489(15) 0.48544(11) 0.0222(4) Uani 1 1 d . . . . .
N3 N 0.64378(11) 0.37024(15) 0.42529(10) 0.0215(4) Uani 1 1 d . . . . .
N4 N 0.77203(11) 0.25100(16) 0.43124(10) 0.0216(4) Uani 1 1 d . . . . .
N5 N 0.66445(11) 0.06623(15) 0.34174(10) 0.0201(4) Uani 1 1 d . . . . .
N6 N 0.64021(10) 0.25950(15) 0.27773(10) 0.0181(4) Uani 1 1 d . . . . .
N9 N -0.09958(12) 0.12648(15) 0.26815(13) 0.0277(5) Uani 1 1 d . . . . .
C1 C 0.46562(14) 0.20739(19) 0.29532(14) 0.0257(5) Uani 1 1 d . . . . .
H1A H 0.4781 0.22 0.252 0.031 Uiso 1 1 calc R U . . .
C2 C 0.38423(14) 0.2039(2) 0.28925(15) 0.0327(6) Uani 1 1 d . . . . .
H2A H 0.3427 0.2128 0.2424 0.039 Uiso 1 1 calc R U . . .
C3 C 0.36521(14) 0.1876(2) 0.35094(15) 0.0343(6) Uani 1 1 d . . . . .
H3A H 0.3104 0.1869 0.3476 0.041 Uiso 1 1 calc R U . . .
C4 C 0.42744(14) 0.1716(2) 0.41985(15) 0.0276(5) Uani 1 1 d . . . . .
C5 C 0.41377(16) 0.1513(2) 0.48781(16) 0.0363(6) Uani 1 1 d . . . . .
H5A H 0.3603 0.1537 0.4883 0.044 Uiso 1 1 calc R U . . .
C6 C 0.47537(17) 0.1288(2) 0.55084(16) 0.0367(6) Uani 1 1 d . . . . .
H6A H 0.4644 0.1143 0.5947 0.044 Uiso 1 1 calc R U . . .
C7 C 0.55723(15) 0.1265(2) 0.55312(14) 0.0286(5) Uani 1 1 d . . . . .
C8 C 0.62370(17) 0.0976(2) 0.61567(14) 0.0341(6) Uani 1 1 d . . . . .
H8A H 0.6161 0.0783 0.6604 0.041 Uiso 1 1 calc R U . . .
C9 C 0.69900(16) 0.0975(2) 0.61192(14) 0.0349(6) Uani 1 1 d . . . . .
H9A H 0.7442 0.0767 0.6536 0.042 Uiso 1 1 calc R U . . .
C10 C 0.70914(15) 0.1283(2) 0.54614(14) 0.0285(5) Uani 1 1 d . . . . .
H10A H 0.7622 0.1302 0.5448 0.034 Uiso 1 1 calc R U . . .
C11 C 0.57244(14) 0.15211(18) 0.48806(13) 0.0215(5) Uani 1 1 d . . . . .
C12 C 0.50690(13) 0.17393(18) 0.42060(13) 0.0222(5) Uani 1 1 d . . . . .
C13 C 0.58121(15) 0.4325(2) 0.41822(13) 0.0267(5) Uani 1 1 d . . . . .
H13A H 0.53 0.4128 0.3836 0.032 Uiso 1 1 calc R U . . .
C14 C 0.58708(16) 0.5268(2) 0.45964(15) 0.0315(6) Uani 1 1 d . . . . .
H14A H 0.5407 0.5697 0.4526 0.038 Uiso 1 1 calc R U . . .
C15 C 0.65985(17) 0.5559(2) 0.50987(15) 0.0326(6) Uani 1 1 d . . . . .
H15A H 0.6644 0.6184 0.5391 0.039 Uiso 1 1 calc R U . . .
C16 C 0.72840(15) 0.4928(2) 0.51814(13) 0.0265(5) Uani 1 1 d . . . . .
C17 C 0.80777(17) 0.5187(2) 0.56808(14) 0.0335(6) Uani 1 1 d . . . . .
H17A H 0.815 0.5777 0.6008 0.04 Uiso 1 1 calc R U . . .
C18 C 0.87239(16) 0.4602(2) 0.56913(14) 0.0338(6) Uani 1 1 d . . . . .
H18A H 0.9245 0.4798 0.6019 0.041 Uiso 1 1 calc R U . . .
C19 C 0.86374(14) 0.3699(2) 0.52202(13) 0.0269(5) Uani 1 1 d . . . . .
C20 C 0.92843(15) 0.3092(2) 0.51699(14) 0.0341(6) Uani 1 1 d . . . . .
H20A H 0.9821 0.3274 0.547 0.041 Uiso 1 1 calc R U . . .
C21 C 0.91505(15) 0.2248(2) 0.46975(15) 0.0349(6) Uani 1 1 d . . . . .
H21A H 0.959 0.1858 0.465 0.042 Uiso 1 1 calc R U . . .
C22 C 0.83522(14) 0.1963(2) 0.42811(14) 0.0278(5) Uani 1 1 d . . . . .
H22A H 0.826 0.1356 0.3965 0.033 Uiso 1 1 calc R U . . .
C23 C 0.78575(13) 0.33782(18) 0.47624(12) 0.0210(5) Uani 1 1 d . . . . .
C24 C 0.71721(13) 0.40138(19) 0.47350(12) 0.0213(5) Uani 1 1 d . . . . .
C25 C 0.67523(14) -0.02963(19) 0.37376(14) 0.0256(5) Uani 1 1 d . . . . .
H25A H 0.6809 -0.0339 0.4245 0.031 Uiso 1 1 calc R U . . .
C26 C 0.67869(14) -0.12472(19) 0.33629(15) 0.0277(5) Uani 1 1 d . . . . .
H26A H 0.6856 -0.1918 0.3609 0.033 Uiso 1 1 calc R U . . .
C27 C 0.67194(14) -0.11885(19) 0.26357(14) 0.0266(5) Uani 1 1 d . . . . .
H27A H 0.6746 -0.1822 0.2373 0.032 Uiso 1 1 calc R U . . .
C28 C 0.66115(13) -0.01945(19) 0.22779(13) 0.0231(5) Uani 1 1 d . . . . .
C29 C 0.65401(14) -0.0061(2) 0.15213(14) 0.0275(5) Uani 1 1 d . . . . .
H29A H 0.6565 -0.0674 0.1238 0.033 Uiso 1 1 calc R U . . .
C30 C 0.64378(14) 0.0916(2) 0.11993(13) 0.0268(5) Uani 1 1 d . . . . .
H30A H 0.6402 0.0981 0.0698 0.032 Uiso 1 1 calc R U . . .
C31 C 0.63824(13) 0.18573(18) 0.16072(12) 0.0203(5) Uani 1 1 d . . . . .
C32 C 0.62536(14) 0.28869(19) 0.13039(13) 0.0241(5) Uani 1 1 d . . . . .
H32A H 0.6201 0.2996 0.0802 0.029 Uiso 1 1 calc R U . . .
C33 C 0.62041(14) 0.3734(2) 0.17327(14) 0.0260(5) Uani 1 1 d . . . . .
H33A H 0.6116 0.4437 0.1532 0.031 Uiso 1 1 calc R U . . .
C34 C 0.62841(14) 0.35561(18) 0.24718(13) 0.0229(5) Uani 1 1 d . . . . .
H34A H 0.6252 0.4152 0.2766 0.027 Uiso 1 1 calc R U . . .
C35 C 0.64512(12) 0.17481(18) 0.23539(12) 0.0179(4) Uani 1 1 d . . . . .
C36 C 0.65726(12) 0.07109(18) 0.26946(12) 0.0188(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Y1 O102 2.377(15) . ?
Y1 O13 2.378(2) . ?
Y1 O10 2.383(5) . ?
Y1 O4 2.4002(17) . ?
Y1 O8 2.4117(17) . ?
Y1 O1 2.4318(19) . ?
Y1 O7 2.4339(18) . ?
Y1 O2 2.4572(18) . ?
Y1 O112 2.459(12) . ?
Y1 O14 2.464(2) . ?
Y1 O11 2.464(5) . ?
Y1 O5 2.5448(18) . ?
Ni1 N6 2.0837(18) . ?
Ni1 N1 2.0846(18) . ?
Ni1 N5 2.0858(19) . ?
Ni1 N4 2.0897(19) . ?
Ni1 N2 2.0958(19) . ?
Ni1 N3 2.1118(19) . ?
O1 N7 1.269(3) . ?
O2 N7 1.267(3) . ?
O3 N7 1.217(3) . ?
O4 N8 1.269(2) . ?
O5 N8 1.248(2) . ?
O6 N8 1.220(3) . ?
O7 N9 1.256(3) . ?
O8 N9 1.284(3) . ?
O9 N9 1.222(2) . ?
O10 N10 1.303(6) . ?
O11 N10 1.248(5) . ?
O12 N10 1.209(4) . ?
O102 N102 1.290(11) . ?
O112 N102 1.234(10) . ?
O122 N102 1.224(10) . ?
O13 N11 1.251(3) . ?
O14 N11 1.265(3) . ?
O15 N11 1.217(3) . ?
N1 C1 1.326(3) . ?
N1 C12 1.362(3) . ?
N2 C10 1.326(3) . ?
N2 C11 1.361(3) . ?
N3 C13 1.321(3) . ?
N3 C24 1.363(3) . ?
N4 C22 1.331(3) . ?
N4 C23 1.357(3) . ?
N5 C25 1.330(3) . ?
N5 C36 1.357(3) . ?
N6 C34 1.322(3) . ?
N6 C35 1.358(3) . ?
C1 C2 1.405(3) . ?
C1 H1A 0.95 . ?
C2 C3 1.362(4) . ?
C2 H2A 0.95 . ?
C3 C4 1.411(4) . ?
C3 H3A 0.95 . ?
C4 C12 1.403(3) . ?
C4 C5 1.438(4) . ?
C5 C6 1.347(4) . ?
C5 H5A 0.95 . ?
C6 C7 1.436(4) . ?
C6 H6A 0.95 . ?
C7 C8 1.405(4) . ?
C7 C11 1.411(3) . ?
C8 C9 1.361(4) . ?
C8 H8A 0.95 . ?
C9 C10 1.397(3) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.433(3) . ?
C13 C14 1.406(4) . ?
C13 H13A 0.95 . ?
C14 C15 1.362(4) . ?
C14 H14A 0.95 . ?
C15 C16 1.409(4) . ?
C15 H15A 0.95 . ?
C16 C24 1.402(3) . ?
C16 C17 1.434(4) . ?
C17 C18 1.352(4) . ?
C17 H17A 0.95 . ?
C18 C19 1.423(4) . ?
C18 H18A 0.95 . ?
C19 C20 1.406(4) . ?
C19 C23 1.411(3) . ?
C20 C21 1.359(4) . ?
C20 H20A 0.95 . ?
C21 C22 1.405(3) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.436(3) . ?
C25 C26 1.404(3) . ?
C25 H25A 0.95 . ?
C26 C27 1.368(4) . ?
C26 H26A 0.95 . ?
C27 C28 1.401(3) . ?
C27 H27A 0.95 . ?
C28 C36 1.404(3) . ?
C28 C29 1.431(3) . ?
C29 C30 1.354(3) . ?
C29 H29A 0.95 . ?
C30 C31 1.437(3) . ?
C30 H30A 0.95 . ?
C31 C32 1.398(3) . ?
C31 C35 1.410(3) . ?
C32 C33 1.366(3) . ?
C32 H32A 0.95 . ?
C33 C34 1.401(3) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.435(3) . ?

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
O102 Y1 O13 89.3(3) . . ?
O13 Y1 O10 79.6(2) . . ?
O102 Y1 O4 71.3(3) . . ?
O13 Y1 O4 80.84(9) . . ?
O10 Y1 O4 69.88(11) . . ?
O102 Y1 O8 148.3(3) . . ?
O13 Y1 O8 119.56(7) . . ?
O10 Y1 O8 157.08(18) . . ?
O4 Y1 O8 122.68(6) . . ?
O102 Y1 O1 75.1(3) . . ?
O13 Y1 O1 154.87(8) . . ?
O10 Y1 O1 84.24(19) . . ?
O4 Y1 O1 75.59(6) . . ?
O8 Y1 O1 81.24(7) . . ?
O102 Y1 O7 123.2(3) . . ?
O13 Y1 O7 86.37(9) . . ?
O10 Y1 O7 121.93(11) . . ?
O4 Y1 O7 160.73(7) . . ?
O8 Y1 O7 52.90(6) . . ?
O1 Y1 O7 118.61(6) . . ?
O102 Y1 O2 73.5(3) . . ?
O13 Y1 O2 141.90(8) . . ?
O10 Y1 O2 81.69(18) . . ?
O4 Y1 O2 122.63(6) . . ?
O8 Y1 O2 75.40(6) . . ?
O1 Y1 O2 52.24(6) . . ?
O7 Y1 O2 75.96(6) . . ?
O102 Y1 O112 52.7(3) . . ?
O13 Y1 O112 76.6(2) . . ?
O4 Y1 O112 119.0(2) . . ?
O8 Y1 O112 117.8(2) . . ?
O1 Y1 O112 107.4(2) . . ?
O7 Y1 O112 71.3(2) . . ?
O2 Y1 O112 65.9(2) . . ?
O102 Y1 O14 137.8(3) . . ?
O13 Y1 O14 51.70(7) . . ?
O10 Y1 O14 128.57(19) . . ?
O4 Y1 O14 85.43(7) . . ?
O8 Y1 O14 73.82(6) . . ?
O1 Y1 O14 133.20(7) . . ?
O7 Y1 O14 75.33(7) . . ?
O2 Y1 O14 146.60(6) . . ?
O112 Y1 O14 119.2(2) . . ?
O13 Y1 O11 67.15(15) . . ?
O10 Y1 O11 52.63(15) . . ?
O4 Y1 O11 117.17(12) . . ?
O8 Y1 O11 120.10(12) . . ?
O1 Y1 O11 116.67(14) . . ?
O7 Y1 O11 69.91(11) . . ?
O2 Y1 O11 75.08(14) . . ?
O14 Y1 O11 110.08(14) . . ?
O102 Y1 O5 116.1(3) . . ?
O13 Y1 O5 104.51(8) . . ?
O10 Y1 O5 118.24(11) . . ?
O4 Y1 O5 51.08(5) . . ?
O8 Y1 O5 71.63(6) . . ?
O1 Y1 O5 66.78(6) . . ?
O7 Y1 O5 119.83(6) . . ?
O2 Y1 O5 113.57(6) . . ?
O112 Y1 O5 168.8(2) . . ?
O14 Y1 O5 67.99(7) . . ?
O11 Y1 O5 167.67(12) . . ?
N6 Ni1 N1 95.39(7) . . ?
N6 Ni1 N5 79.91(7) . . ?
N1 Ni1 N5 93.83(7) . . ?
N6 Ni1 N4 94.37(7) . . ?
N1 Ni1 N4 167.21(7) . . ?
N5 Ni1 N4 95.99(7) . . ?
N6 Ni1 N2 172.95(7) . . ?
N1 Ni1 N2 79.59(7) . . ?
N5 Ni1 N2 95.40(7) . . ?
N4 Ni1 N2 91.33(7) . . ?
N6 Ni1 N3 97.20(7) . . ?
N1 Ni1 N3 91.14(7) . . ?
N5 Ni1 N3 174.45(7) . . ?
N4 Ni1 N3 79.45(7) . . ?
N2 Ni1 N3 87.91(7) . . ?
N7 O1 Y1 96.40(14) . . ?
N7 O2 Y1 95.23(13) . . ?
O3 N7 O2 122.9(2) . . ?
O3 N7 O1 121.0(2) . . ?
O2 N7 O1 116.1(2) . . ?
O3 N7 Y1 178.50(19) . . ?
O2 N7 Y1 58.64(12) . . ?
O1 N7 Y1 57.49(12) . . ?
N8 O4 Y1 99.42(13) . . ?
N8 O5 Y1 93.01(13) . . ?
O6 N8 O5 122.7(2) . . ?
O6 N8 O4 121.2(2) . . ?
O5 N8 O4 116.15(19) . . ?
O6 N8 Y1 174.59(17) . . ?
O5 N8 Y1 61.47(11) . . ?
O4 N8 Y1 54.94(11) . . ?
N9 O7 Y1 95.22(14) . . ?
N9 O8 Y1 95.48(13) . . ?
N10 O10 Y1 97.2(3) . . ?
N10 O11 Y1 94.9(3) . . ?
O12 N10 O11 123.5(5) . . ?
O12 N10 O10 121.5(5) . . ?
O11 N10 O10 114.9(4) . . ?
O12 N10 Y1 177.0(3) . . ?
O11 N10 Y1 59.3(3) . . ?
O10 N10 Y1 55.8(3) . . ?
N102 O102 Y1 96.5(8) . . ?
N102 O112 Y1 94.2(7) . . ?
O122 N102 O112 122.2(10) . . ?
O122 N102 O102 121.1(10) . . ?
O112 N102 O102 116.6(10) . . ?
O122 N102 Y1 177.2(7) . . ?
O112 N102 Y1 60.0(7) . . ?
O102 N102 Y1 56.6(7) . . ?
N11 O13 Y1 99.09(16) . . ?
N11 O14 Y1 94.51(15) . . ?
O15 N11 O13 122.3(2) . . ?
O15 N11 O14 123.4(2) . . ?
O13 N11 O14 114.2(2) . . ?
O15 N11 Y1 174.70(19) . . ?
O13 N11 Y1 55.30(13) . . ?
O14 N11 Y1 59.30(13) . . ?
C1 N1 C12 118.0(2) . . ?
C1 N1 Ni1 129.35(16) . . ?
C12 N1 Ni1 112.24(15) . . ?
C10 N2 C11 117.9(2) . . ?
C10 N2 Ni1 129.85(16) . . ?
C11 N2 Ni1 112.08(15) . . ?
C13 N3 C24 117.8(2) . . ?
C13 N3 Ni1 130.57(17) . . ?
C24 N3 Ni1 111.07(15) . . ?
C22 N4 C23 118.4(2) . . ?
C22 N4 Ni1 129.24(17) . . ?
C23 N4 Ni1 112.01(14) . . ?
C25 N5 C36 117.7(2) . . ?
C25 N5 Ni1 129.44(16) . . ?
C36 N5 Ni1 112.78(15) . . ?
C34 N6 C35 118.23(19) . . ?
C34 N6 Ni1 129.01(16) . . ?
C35 N6 Ni1 112.73(14) . . ?
O9 N9 O7 122.7(2) . . ?
O9 N9 O8 120.9(2) . . ?
O7 N9 O8 116.37(19) . . ?
O9 N9 Y1 178.42(19) . . ?
O7 N9 Y1 58.64(11) . . ?
O8 N9 Y1 57.75(11) . . ?
N1 C1 C2 122.5(2) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C12 C4 C3 117.0(2) . . ?
C12 C4 C5 119.0(2) . . ?
C3 C4 C5 123.9(2) . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 121.3(2) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C8 C7 C11 117.3(2) . . ?
C8 C7 C6 124.3(2) . . ?
C11 C7 C6 118.4(2) . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 119.3(2) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
N2 C10 C9 123.1(2) . . ?
N2 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
N2 C11 C7 122.6(2) . . ?
N2 C11 C12 117.1(2) . . ?
C7 C11 C12 120.3(2) . . ?
N1 C12 C4 123.1(2) . . ?
N1 C12 C11 117.21(19) . . ?
C4 C12 C11 119.6(2) . . ?
N3 C13 C14 122.9(2) . . ?
N3 C13 H13A 118.6 . . ?
C14 C13 H13A 118.6 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C24 C16 C15 117.2(2) . . ?
C24 C16 C17 119.3(2) . . ?
C15 C16 C17 123.5(2) . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 121.2(2) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C20 C19 C23 116.5(2) . . ?
C20 C19 C18 124.4(2) . . ?
C23 C19 C18 119.1(2) . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 118.9(2) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
N4 C22 C21 122.5(2) . . ?
N4 C22 H22A 118.8 . . ?
C21 C22 H22A 118.8 . . ?
N4 C23 C19 122.9(2) . . ?
N4 C23 C24 117.38(19) . . ?
C19 C23 C24 119.6(2) . . ?
N3 C24 C16 123.1(2) . . ?
N3 C24 C23 117.3(2) . . ?
C16 C24 C23 119.5(2) . . ?
N5 C25 C26 123.2(2) . . ?
N5 C25 H25A 118.4 . . ?
C26 C25 H25A 118.4 . . ?
C27 C26 C25 118.6(2) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27A 120 . . ?
C28 C27 H27A 120 . . ?
C27 C28 C36 117.2(2) . . ?
C27 C28 C29 123.6(2) . . ?
C36 C28 C29 119.1(2) . . ?
C30 C29 C28 121.5(2) . . ?
C30 C29 H29A 119.2 . . ?
C28 C29 H29A 119.2 . . ?
C29 C30 C31 120.7(2) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C32 C31 C35 117.4(2) . . ?
C32 C31 C30 123.8(2) . . ?
C35 C31 C30 118.9(2) . . ?
C33 C32 C31 119.7(2) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C32 C33 C34 119.3(2) . . ?
C32 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
N6 C34 C33 122.8(2) . . ?
N6 C34 H34A 118.6 . . ?
C33 C34 H34A 118.6 . . ?
N6 C35 C31 122.6(2) . . ?
N6 C35 C36 117.31(19) . . ?
C31 C35 C36 120.1(2) . . ?
N5 C36 C28 123.2(2) . . ?
N5 C36 C35 117.16(19) . . ?
C28 C36 C35 119.7(2) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoY
_database_code_depnum_ccdc_archive 'CCDC 2295269'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2016-10-16T21:28:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, N5 O15 Y'
_chemical_formula_sum            'C36 H24 Co N11 O15 Y'
_chemical_formula_weight         998.5

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   17.7823(6)
_cell_length_b                   12.4756(4)
_cell_length_c                   19.4154(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.8480(10)
_cell_angle_gamma                90
_cell_volume                     4025.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7786
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      25.09

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2012

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_correction_T_min  0.5637
_exptl_absorpt_correction_T_max  0.7458

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_number            51084
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.109
_diffrn_reflns_theta_max         28.727
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             10422
_reflns_number_gt                7424
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10422
_refine_ls_number_parameters     593
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Y1 Y 0.06851(2) 0.14690(2) 0.30431(2) 0.02096(7) Uani 1 1 d . . . . .
Co1 Co 0.64845(2) 0.21352(3) 0.38354(2) 0.01970(8) Uani 1 1 d . . . . .
O1 O 0.12093(12) -0.00462(16) 0.38615(11) 0.0415(5) Uani 1 1 d D . . . .
O2 O 0.04038(12) -0.04429(16) 0.27718(11) 0.0365(5) Uani 1 1 d D . . . .
O3 O 0.09455(14) -0.17124(16) 0.35630(13) 0.0474(6) Uani 1 1 d D . . . .
N7 N 0.08569(14) -0.07656(19) 0.33992(13) 0.0326(5) Uani 1 1 d D . . . .
O4 O 0.19270(11) 0.21113(17) 0.39262(10) 0.0343(5) Uani 1 1 d . . . . .
O5 O 0.10119(11) 0.19272(17) 0.43937(10) 0.0348(5) Uani 1 1 d . . . . .
O6 O 0.22246(12) 0.2360(2) 0.50981(11) 0.0457(6) Uani 1 1 d . . . . .
N8 N 0.17319(13) 0.21338(19) 0.44955(12) 0.0275(5) Uani 1 1 d . . . . .
O7 O -0.07111(11) 0.14283(17) 0.22132(11) 0.0372(5) Uani 1 1 d . . . . .
O8 O -0.04860(11) 0.11186(16) 0.33632(11) 0.0321(4) Uani 1 1 d . . . . .
O9 O -0.17183(11) 0.11407(16) 0.25754(13) 0.0410(5) Uani 1 1 d . . . . .
O10 O 0.1761(5) 0.1011(8) 0.2641(4) 0.079(3) Uani 0.65 1 d D . P A 1
O11 O 0.0628(3) 0.1245(6) 0.1768(3) 0.0421(13) Uani 0.65 1 d D . P A 1
O12 O 0.1683(3) 0.0981(5) 0.1484(2) 0.0727(14) Uani 0.65 1 d D . P A 1
N10 N 0.1365(3) 0.1108(5) 0.1931(3) 0.0422(12) Uani 0.65 1 d D . P A 1
O102 O 0.1786(9) 0.0955(9) 0.2697(6) 0.033(3) Uiso 0.35 1 d D . P A 2
O112 O 0.0641(7) 0.0925(9) 0.1809(8) 0.032(3) Uiso 0.35 1 d D . P A 2
O122 O 0.1685(6) 0.0271(8) 0.1631(6) 0.085(3) Uiso 0.35 1 d D . P A 2
N102 N 0.1364(7) 0.0675(8) 0.2029(6) 0.044(3) Uiso 0.35 1 d D . P A 2
O13 O 0.07825(18) 0.3120(2) 0.24676(16) 0.0691(8) Uani 1 1 d . . . . .
O14 O 0.01448(13) 0.32323(17) 0.31991(12) 0.0424(5) Uani 1 1 d . . . . .
O15 O 0.01969(14) 0.46153(17) 0.25267(13) 0.0489(6) Uani 1 1 d . . . . .
N11 N 0.03652(14) 0.36945(19) 0.27229(13) 0.0340(6) Uani 1 1 d . . . . .
N1 N 0.52310(12) 0.19154(17) 0.35933(11) 0.0231(5) Uani 1 1 d . . . . .
N2 N 0.64585(12) 0.15337(17) 0.48604(12) 0.0242(5) Uani 1 1 d . . . . .
N3 N 0.64465(12) 0.37210(17) 0.42594(12) 0.0237(5) Uani 1 1 d . . . . .
N4 N 0.77292(12) 0.25266(17) 0.43212(11) 0.0230(4) Uani 1 1 d . . . . .
N5 N 0.66428(12) 0.06261(16) 0.33988(11) 0.0211(4) Uani 1 1 d . . . . .
N6 N 0.63972(11) 0.25636(16) 0.27543(11) 0.0200(4) Uani 1 1 d . . . . .
N9 N -0.09954(13) 0.12326(17) 0.27077(14) 0.0285(5) Uani 1 1 d . . . . .
C1 C 0.46295(15) 0.2045(2) 0.29591(15) 0.0281(6) Uani 1 1 d . . . . .
H1A H 0.4751 0.2159 0.2526 0.034 Uiso 1 1 calc R U . . .
C2 C 0.38203(16) 0.2021(2) 0.28985(17) 0.0360(7) Uani 1 1 d . . . . .
H2A H 0.3405 0.2112 0.2432 0.043 Uiso 1 1 calc R U . . .
C3 C 0.36332(16) 0.1867(2) 0.35143(17) 0.0377(7) Uani 1 1 d . . . . .
H3A H 0.3087 0.1866 0.3482 0.045 Uiso 1 1 calc R U . . .
C4 C 0.42549(16) 0.1709(2) 0.41972(16) 0.0298(6) Uani 1 1 d . . . . .
C5 C 0.41192(17) 0.1517(2) 0.48737(18) 0.0373(7) Uani 1 1 d . . . . .
H5A H 0.3587 0.1547 0.4877 0.045 Uiso 1 1 calc R U . . .
C6 C 0.47361(18) 0.1295(3) 0.55043(17) 0.0395(7) Uani 1 1 d . . . . .
H6A H 0.4628 0.1155 0.5941 0.047 Uiso 1 1 calc R U . . .
C7 C 0.55484(17) 0.1266(2) 0.55269(15) 0.0306(6) Uani 1 1 d . . . . .
C8 C 0.62124(18) 0.0992(2) 0.61586(15) 0.0367(7) Uani 1 1 d . . . . .
H8A H 0.6136 0.0814 0.6605 0.044 Uiso 1 1 calc R U . . .
C9 C 0.69641(18) 0.0984(3) 0.61248(15) 0.0375(7) Uani 1 1 d . . . . .
H9A H 0.7415 0.0783 0.6544 0.045 Uiso 1 1 calc R U . . .
C10 C 0.70666(16) 0.1274(2) 0.54687(15) 0.0310(6) Uani 1 1 d . . . . .
H10A H 0.7596 0.1287 0.5458 0.037 Uiso 1 1 calc R U . . .
C11 C 0.57043(15) 0.1515(2) 0.48830(14) 0.0234(5) Uani 1 1 d . . . . .
C12 C 0.50463(15) 0.1727(2) 0.42094(14) 0.0231(5) Uani 1 1 d . . . . .
C13 C 0.58184(16) 0.4349(2) 0.41942(15) 0.0290(6) Uani 1 1 d . . . . .
H13A H 0.5307 0.4154 0.3849 0.035 Uiso 1 1 calc R U . . .
C14 C 0.58760(18) 0.5280(2) 0.46087(16) 0.0341(7) Uani 1 1 d . . . . .
H14A H 0.5414 0.571 0.454 0.041 Uiso 1 1 calc R U . . .
C15 C 0.66068(18) 0.5566(2) 0.51163(15) 0.0333(6) Uani 1 1 d . . . . .
H15A H 0.6652 0.6187 0.5412 0.04 Uiso 1 1 calc R U . . .
C16 C 0.72878(17) 0.4938(2) 0.51983(14) 0.0286(6) Uani 1 1 d . . . . .
C17 C 0.80794(18) 0.5193(2) 0.56947(15) 0.0354(7) Uani 1 1 d . . . . .
H17A H 0.8152 0.5784 0.6021 0.043 Uiso 1 1 calc R U . . .
C18 C 0.87247(18) 0.4614(2) 0.57090(16) 0.0367(7) Uani 1 1 d . . . . .
H18A H 0.9244 0.4808 0.604 0.044 Uiso 1 1 calc R U . . .
C19 C 0.86395(15) 0.3711(2) 0.52331(14) 0.0280(6) Uani 1 1 d . . . . .
C20 C 0.92871(16) 0.3114(3) 0.51856(16) 0.0372(7) Uani 1 1 d . . . . .
H20A H 0.9821 0.3302 0.5485 0.045 Uiso 1 1 calc R U . . .
C21 C 0.91581(16) 0.2269(3) 0.47150(16) 0.0359(7) Uani 1 1 d . . . . .
H21A H 0.9597 0.1879 0.4671 0.043 Uiso 1 1 calc R U . . .
C22 C 0.83639(15) 0.1986(2) 0.42972(15) 0.0285(6) Uani 1 1 d . . . . .
H22A H 0.8274 0.1379 0.3982 0.034 Uiso 1 1 calc R U . . .
C23 C 0.78639(15) 0.3394(2) 0.47735(13) 0.0222(5) Uani 1 1 d . . . . .
C24 C 0.71793(14) 0.4026(2) 0.47468(13) 0.0215(5) Uani 1 1 d . . . . .
C25 C 0.67534(15) -0.0332(2) 0.37155(15) 0.0269(6) Uani 1 1 d . . . . .
H25A H 0.6809 -0.0376 0.422 0.032 Uiso 1 1 calc R U . . .
C26 C 0.67921(15) -0.1281(2) 0.33455(16) 0.0290(6) Uani 1 1 d . . . . .
H26A H 0.6859 -0.1953 0.3591 0.035 Uiso 1 1 calc R U . . .
C27 C 0.67320(16) -0.1227(2) 0.26288(16) 0.0297(6) Uani 1 1 d . . . . .
H27A H 0.6766 -0.1862 0.2372 0.036 Uiso 1 1 calc R U . . .
C28 C 0.66204(14) -0.0234(2) 0.22688(14) 0.0240(5) Uani 1 1 d . . . . .
C29 C 0.65507(16) -0.0100(2) 0.15171(15) 0.0300(6) Uani 1 1 d . . . . .
H29A H 0.6579 -0.0714 0.1237 0.036 Uiso 1 1 calc R U . . .
C30 C 0.64461(16) 0.0875(2) 0.11949(15) 0.0276(6) Uani 1 1 d . . . . .
H30A H 0.6411 0.0937 0.0697 0.033 Uiso 1 1 calc R U . . .
C31 C 0.63875(14) 0.1816(2) 0.15943(13) 0.0217(5) Uani 1 1 d . . . . .
C32 C 0.62511(15) 0.2848(2) 0.12857(14) 0.0262(6) Uani 1 1 d . . . . .
H32A H 0.6195 0.2953 0.0785 0.031 Uiso 1 1 calc R U . . .
C33 C 0.61992(16) 0.3699(2) 0.17087(15) 0.0277(6) Uani 1 1 d . . . . .
H33A H 0.6111 0.4401 0.1506 0.033 Uiso 1 1 calc R U . . .
C34 C 0.62767(15) 0.3527(2) 0.24424(14) 0.0237(5) Uani 1 1 d . . . . .
H34A H 0.6242 0.4127 0.2731 0.028 Uiso 1 1 calc R U . . .
C35 C 0.64500(13) 0.17113(19) 0.23335(13) 0.0187(5) Uani 1 1 d . . . . .
C36 C 0.65748(13) 0.06808(19) 0.26774(13) 0.0193(5) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Y1 O102 2.373(16) . ?
Y1 O13 2.379(2) . ?
Y1 O10 2.378(10) . ?
Y1 O4 2.4008(18) . ?
Y1 O8 2.4155(18) . ?
Y1 O1 2.432(2) . ?
Y1 O7 2.4321(19) . ?
Y1 O2 2.456(2) . ?
Y1 O11 2.458(6) . ?
Y1 O14 2.462(2) . ?
Y1 O112 2.465(14) . ?
Y1 O5 2.5409(19) . ?
Co1 N6 2.118(2) . ?
Co1 N5 2.124(2) . ?
Co1 N1 2.126(2) . ?
Co1 N4 2.131(2) . ?
Co1 N2 2.143(2) . ?
Co1 N3 2.153(2) . ?
O1 N7 1.266(3) . ?
O2 N7 1.264(3) . ?
O3 N7 1.219(3) . ?
O4 N8 1.271(3) . ?
O5 N8 1.251(3) . ?
O6 N8 1.219(3) . ?
O7 N9 1.258(3) . ?
O8 N9 1.280(3) . ?
O9 N9 1.223(3) . ?
O10 N10 1.312(7) . ?
O11 N10 1.244(6) . ?
O12 N10 1.204(5) . ?
O102 N102 1.295(11) . ?
O112 N102 1.241(11) . ?
O122 N102 1.221(11) . ?
O13 N11 1.254(3) . ?
O14 N11 1.264(3) . ?
O15 N11 1.214(3) . ?
N1 C1 1.322(3) . ?
N1 C12 1.369(3) . ?
N2 C10 1.327(3) . ?
N2 C11 1.358(3) . ?
N3 C13 1.333(3) . ?
N3 C24 1.364(3) . ?
N4 C22 1.330(3) . ?
N4 C23 1.360(3) . ?
N5 C25 1.327(3) . ?
N5 C36 1.364(3) . ?
N6 C34 1.329(3) . ?
N6 C35 1.364(3) . ?
C1 C2 1.402(4) . ?
C1 H1A 0.95 . ?
C2 C3 1.364(4) . ?
C2 H2A 0.95 . ?
C3 C4 1.406(4) . ?
C3 H3A 0.95 . ?
C4 C12 1.399(3) . ?
C4 C5 1.437(4) . ?
C5 C6 1.350(4) . ?
C5 H5A 0.95 . ?
C6 C7 1.430(4) . ?
C6 H6A 0.95 . ?
C7 C11 1.408(4) . ?
C7 C8 1.409(4) . ?
C8 C9 1.362(4) . ?
C8 H8A 0.95 . ?
C9 C10 1.397(4) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.435(4) . ?
C13 C14 1.395(4) . ?
C13 H13A 0.95 . ?
C14 C15 1.370(4) . ?
C14 H14A 0.95 . ?
C15 C16 1.403(4) . ?
C15 H15A 0.95 . ?
C16 C24 1.407(4) . ?
C16 C17 1.430(4) . ?
C17 C18 1.348(4) . ?
C17 H17A 0.95 . ?
C18 C19 1.430(4) . ?
C18 H18A 0.95 . ?
C19 C20 1.402(4) . ?
C19 C23 1.407(3) . ?
C20 C21 1.361(4) . ?
C20 H20A 0.95 . ?
C21 C22 1.401(4) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.436(3) . ?
C25 C26 1.399(4) . ?
C25 H25A 0.95 . ?
C26 C27 1.359(4) . ?
C26 H26A 0.95 . ?
C27 C28 1.401(4) . ?
C27 H27A 0.95 . ?
C28 C36 1.409(3) . ?
C28 C29 1.430(4) . ?
C29 C30 1.350(4) . ?
C29 H29A 0.95 . ?
C30 C31 1.431(4) . ?
C30 H30A 0.95 . ?
C31 C32 1.404(4) . ?
C31 C35 1.405(3) . ?
C32 C33 1.365(4) . ?
C32 H32A 0.95 . ?
C33 C34 1.398(4) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.429(3) . ?

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
O102 Y1 O13 84.0(3) . . ?
O13 Y1 O10 81.5(3) . . ?
O102 Y1 O4 69.5(3) . . ?
O13 Y1 O4 81.04(9) . . ?
O10 Y1 O4 70.83(18) . . ?
O102 Y1 O8 153.8(3) . . ?
O13 Y1 O8 119.42(8) . . ?
O10 Y1 O8 155.3(2) . . ?
O4 Y1 O8 122.33(6) . . ?
O102 Y1 O1 79.1(3) . . ?
O13 Y1 O1 154.82(9) . . ?
O10 Y1 O1 82.0(2) . . ?
O4 Y1 O1 75.61(7) . . ?
O8 Y1 O1 81.74(7) . . ?
O102 Y1 O7 123.9(3) . . ?
O13 Y1 O7 86.25(9) . . ?
O10 Y1 O7 121.89(17) . . ?
O4 Y1 O7 160.52(7) . . ?
O8 Y1 O7 52.88(7) . . ?
O1 Y1 O7 118.70(7) . . ?
O102 Y1 O2 78.6(3) . . ?
O13 Y1 O2 141.59(9) . . ?
O10 Y1 O2 79.8(2) . . ?
O4 Y1 O2 122.87(7) . . ?
O8 Y1 O2 75.58(7) . . ?
O1 Y1 O2 52.15(6) . . ?
O7 Y1 O2 75.86(7) . . ?
O13 Y1 O11 66.99(18) . . ?
O10 Y1 O11 52.54(19) . . ?
O4 Y1 O11 117.06(14) . . ?
O8 Y1 O11 120.56(14) . . ?
O1 Y1 O11 116.00(16) . . ?
O7 Y1 O11 70.36(14) . . ?
O2 Y1 O11 74.99(17) . . ?
O102 Y1 O14 132.4(3) . . ?
O13 Y1 O14 51.76(8) . . ?
O10 Y1 O14 130.5(3) . . ?
O4 Y1 O14 85.07(7) . . ?
O8 Y1 O14 73.75(7) . . ?
O1 Y1 O14 133.62(7) . . ?
O7 Y1 O14 75.47(7) . . ?
O2 Y1 O14 146.69(7) . . ?
O11 Y1 O14 110.35(16) . . ?
O102 Y1 O112 52.7(3) . . ?
O13 Y1 O112 76.4(3) . . ?
O4 Y1 O112 119.3(3) . . ?
O8 Y1 O112 117.9(3) . . ?
O1 Y1 O112 107.1(2) . . ?
O7 Y1 O112 71.2(3) . . ?
O2 Y1 O112 65.8(3) . . ?
O14 Y1 O112 119.1(2) . . ?
O102 Y1 O5 116.4(3) . . ?
O13 Y1 O5 105.18(9) . . ?
O10 Y1 O5 118.51(17) . . ?
O4 Y1 O5 51.21(6) . . ?
O8 Y1 O5 71.14(6) . . ?
O1 Y1 O5 66.85(7) . . ?
O7 Y1 O5 119.54(6) . . ?
O2 Y1 O5 113.22(7) . . ?
O11 Y1 O5 167.84(15) . . ?
O14 Y1 O5 68.16(7) . . ?
O112 Y1 O5 169.0(3) . . ?
N6 Co1 N5 78.55(8) . . ?
N6 Co1 N1 96.44(8) . . ?
N5 Co1 N1 94.29(8) . . ?
N6 Co1 N4 94.54(8) . . ?
N5 Co1 N4 96.63(8) . . ?
N1 Co1 N4 165.84(8) . . ?
N6 Co1 N2 172.25(8) . . ?
N5 Co1 N2 96.31(8) . . ?
N1 Co1 N2 78.03(8) . . ?
N4 Co1 N2 91.81(8) . . ?
N6 Co1 N3 98.39(8) . . ?
N5 Co1 N3 173.53(8) . . ?
N1 Co1 N3 91.71(8) . . ?
N4 Co1 N3 77.83(8) . . ?
N2 Co1 N3 87.29(8) . . ?
N7 O1 Y1 96.31(15) . . ?
N7 O2 Y1 95.24(15) . . ?
O3 N7 O2 122.6(2) . . ?
O3 N7 O1 121.1(2) . . ?
O2 N7 O1 116.3(2) . . ?
O3 N7 Y1 178.6(2) . . ?
O2 N7 Y1 58.68(13) . . ?
O1 N7 Y1 57.60(13) . . ?
N8 O4 Y1 99.32(14) . . ?
N8 O5 Y1 93.13(14) . . ?
O6 N8 O5 123.0(2) . . ?
O6 N8 O4 121.0(2) . . ?
O5 N8 O4 116.0(2) . . ?
O6 N8 Y1 174.37(18) . . ?
O5 N8 Y1 61.29(12) . . ?
O4 N8 Y1 54.98(11) . . ?
N9 O7 Y1 95.23(15) . . ?
N9 O8 Y1 95.39(14) . . ?
N10 O10 Y1 97.4(5) . . ?
N10 O11 Y1 95.5(4) . . ?
O12 N10 O11 123.8(5) . . ?
O12 N10 O10 122.1(6) . . ?
O11 N10 O10 113.8(6) . . ?
O12 N10 Y1 176.9(4) . . ?
O11 N10 Y1 58.8(3) . . ?
O10 N10 Y1 55.5(4) . . ?
N102 O102 Y1 96.6(9) . . ?
N102 O112 Y1 93.7(9) . . ?
O122 N102 O112 123.1(12) . . ?
O122 N102 O102 120.7(12) . . ?
O112 N102 O102 115.9(12) . . ?
O122 N102 Y1 175.0(9) . . ?
O112 N102 Y1 60.4(8) . . ?
O102 N102 Y1 56.4(8) . . ?
N11 O13 Y1 99.04(17) . . ?
N11 O14 Y1 94.67(16) . . ?
O15 N11 O13 122.1(3) . . ?
O15 N11 O14 123.7(3) . . ?
O13 N11 O14 114.2(2) . . ?
O15 N11 Y1 174.6(2) . . ?
O13 N11 Y1 55.28(14) . . ?
O14 N11 Y1 59.16(14) . . ?
C1 N1 C12 117.9(2) . . ?
C1 N1 Co1 128.84(18) . . ?
C12 N1 Co1 112.82(16) . . ?
C10 N2 C11 117.9(2) . . ?
C10 N2 Co1 129.20(18) . . ?
C11 N2 Co1 112.60(16) . . ?
C13 N3 C24 117.6(2) . . ?
C13 N3 Co1 130.03(18) . . ?
C24 N3 Co1 111.70(16) . . ?
C22 N4 C23 118.0(2) . . ?
C22 N4 Co1 128.96(18) . . ?
C23 N4 Co1 112.62(16) . . ?
C25 N5 C36 117.7(2) . . ?
C25 N5 Co1 129.24(18) . . ?
C36 N5 Co1 112.92(16) . . ?
C34 N6 C35 117.8(2) . . ?
C34 N6 Co1 128.55(17) . . ?
C35 N6 Co1 113.61(16) . . ?
O9 N9 O7 122.4(2) . . ?
O9 N9 O8 121.1(2) . . ?
O7 N9 O8 116.5(2) . . ?
O9 N9 Y1 178.8(2) . . ?
O7 N9 Y1 58.58(12) . . ?
O8 N9 Y1 57.92(12) . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C12 C4 C3 117.5(3) . . ?
C12 C4 C5 118.8(3) . . ?
C3 C4 C5 123.6(2) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C11 C7 C8 117.2(2) . . ?
C11 C7 C6 118.9(3) . . ?
C8 C7 C6 123.9(3) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
N2 C10 C9 123.1(3) . . ?
N2 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
N2 C11 C7 122.8(2) . . ?
N2 C11 C12 117.5(2) . . ?
C7 C11 C12 119.7(2) . . ?
N1 C12 C4 122.7(2) . . ?
N1 C12 C11 117.2(2) . . ?
C4 C12 C11 120.1(2) . . ?
N3 C13 C14 123.2(3) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C24 117.3(2) . . ?
C15 C16 C17 123.7(3) . . ?
C24 C16 C17 118.9(2) . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C20 C19 C23 116.8(2) . . ?
C20 C19 C18 124.1(3) . . ?
C23 C19 C18 119.1(2) . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 H21A 120.7 . . ?
C22 C21 H21A 120.7 . . ?
N4 C22 C21 123.0(3) . . ?
N4 C22 H22A 118.5 . . ?
C21 C22 H22A 118.5 . . ?
N4 C23 C19 122.8(2) . . ?
N4 C23 C24 117.5(2) . . ?
C19 C23 C24 119.7(2) . . ?
N3 C24 C16 122.9(2) . . ?
N3 C24 C23 117.4(2) . . ?
C16 C24 C23 119.7(2) . . ?
N5 C25 C26 123.4(3) . . ?
N5 C25 H25A 118.3 . . ?
C26 C25 H25A 118.3 . . ?
C27 C26 C25 118.9(2) . . ?
C27 C26 H26A 120.6 . . ?
C25 C26 H26A 120.6 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27A 120 . . ?
C28 C27 H27A 120 . . ?
C27 C28 C36 117.5(2) . . ?
C27 C28 C29 123.9(2) . . ?
C36 C28 C29 118.6(2) . . ?
C30 C29 C28 121.7(2) . . ?
C30 C29 H29A 119.1 . . ?
C28 C29 H29A 119.1 . . ?
C29 C30 C31 120.9(2) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C32 C31 C35 117.4(2) . . ?
C32 C31 C30 123.8(2) . . ?
C35 C31 C30 118.8(2) . . ?
C33 C32 C31 119.6(2) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C32 C33 C34 119.4(2) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
N6 C34 C33 123.0(2) . . ?
N6 C34 H34A 118.5 . . ?
C33 C34 H34A 118.5 . . ?
N6 C35 C31 122.8(2) . . ?
N6 C35 C36 117.0(2) . . ?
C31 C35 C36 120.2(2) . . ?
N5 C36 C28 122.4(2) . . ?
N5 C36 C35 117.8(2) . . ?
C28 C36 C35 119.8(2) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NiY_3MeCN_300K
_database_code_depnum_ccdc_archive 'CCDC 2295270'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2022-07-27T09:47:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 N6 Ni, N5 O15 Y, 3(C2 H3 N)'
_chemical_formula_sum            'C42 H33 N14 Ni O15 Y'
_chemical_formula_weight         1121.44
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.8340(6)
_cell_length_b                   17.5509(9)
_cell_length_c                   21.6296(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4872.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    8068
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      21.41

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             2280
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.839   17.542   21.624   89.977   90.006   90.006
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.653
_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_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_T_max  0.7454
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.778

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_number            47337
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_coverage         0.81
_reflns_number_total             9958
_reflns_number_gt                6371
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+0.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9958
_refine_ls_number_parameters     621
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1592
_refine_ls_wR_factor_gt          0.135
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.481(11)
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.067

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Y1 Y -0.13186(6) 0.51600(5) 0.23943(4) 0.0557(3) Uani 1 1 d . . . . .
Ni1 Ni 0.25309(7) 0.47744(5) -0.01330(4) 0.0484(3) Uani 1 1 d . . . . .
O1 O -0.2951(5) 0.5845(4) 0.2312(4) 0.085(2) Uani 1 1 d . . . . .
O2 O -0.1625(6) 0.6522(4) 0.2564(4) 0.094(2) Uani 1 1 d . . . . .
O3 O -0.3144(8) 0.7026(5) 0.2581(6) 0.150(4) Uani 1 1 d . . . . .
O4 O 0.0314(6) 0.5855(6) 0.2453(6) 0.129(4) Uani 1 1 d . . . . .
O5 O 0.0393(7) 0.4704(6) 0.2187(5) 0.127(3) Uani 1 1 d . . . . .
O6 O 0.1811(6) 0.5304(7) 0.2346(5) 0.155(4) Uani 1 1 d . . . . .
O7 O -0.2799(6) 0.4303(4) 0.2411(5) 0.116(3) Uani 1 1 d . . . . .
O8 O -0.1310(8) 0.3786(5) 0.2500(5) 0.116(3) Uani 1 1 d . . . . .
O9 O -0.2685(9) 0.3080(5) 0.2523(5) 0.139(4) Uani 1 1 d . . . . .
O10 O -0.1831(9) 0.4667(7) 0.1390(5) 0.053(3) Uiso 0.5 1 d . . P A 1
O11 O -0.0888(15) 0.5714(11) 0.1368(9) 0.091(6) Uiso 0.5 1 d . . P A 1
O10B O -0.1206(15) 0.4591(10) 0.1363(8) 0.094(5) Uiso 0.5 1 d . . P A 2
O11B O -0.1353(14) 0.5792(9) 0.1387(7) 0.076(5) Uiso 0.5 1 d . . P A 2
O12 O -0.1308(8) 0.5184(6) 0.0515(3) 0.120(3) Uani 1 1 d . . . . .
O13 O -0.0768(16) 0.4675(12) 0.3416(9) 0.118(6) Uiso 0.5 1 d . . P A 1
O14 O -0.1942(12) 0.5515(10) 0.3436(7) 0.080(4) Uiso 0.5 1 d . . P A 1
O13B O -0.0469(10) 0.5147(10) 0.3386(6) 0.074(4) Uiso 0.5 1 d . . P A 2
O14B O -0.2108(11) 0.5068(9) 0.3419(7) 0.077(4) Uiso 0.5 1 d . . P A 2
O15 O -0.1289(7) 0.5055(6) 0.4272(3) 0.122(3) Uani 1 1 d . . . . .
N1 N -0.2593(7) 0.6479(5) 0.2491(5) 0.085(3) Uani 1 1 d . . . . .
N2 N 0.0866(8) 0.5314(9) 0.2339(5) 0.103(3) Uani 1 1 d . . . . .
N3 N -0.2273(11) 0.3696(5) 0.2487(5) 0.095(3) Uani 1 1 d . . . . .
N4 N -0.1352(7) 0.5182(6) 0.1072(4) 0.077(2) Uani 1 1 d . . . . .
N5 N -0.1305(6) 0.5107(5) 0.3723(4) 0.081(3) Uani 1 1 d . . . . .
N6 N 0.2095(5) 0.5661(4) 0.0468(3) 0.0564(18) Uani 1 1 d . . . . .
N7 N 0.3887(5) 0.4878(4) 0.0392(3) 0.0549(17) Uani 1 1 d . . . . .
N8 N 0.3036(5) 0.3807(4) -0.0617(3) 0.0500(16) Uani 1 1 d . . . . .
N9 N 0.2002(5) 0.3902(4) 0.0448(3) 0.0523(17) Uani 1 1 d . . . . .
N10 N 0.2984(5) 0.5553(4) -0.0816(4) 0.0565(18) Uani 1 1 d . . . . .
N11 N 0.1174(5) 0.4815(4) -0.0667(3) 0.0553(16) Uani 1 1 d . . . . .
C1 C 0.1209(7) 0.6041(5) 0.0491(5) 0.071(3) Uani 1 1 d . . . . .
H1A H 0.068489 0.592632 0.020865 0.086 Uiso 1 1 calc R U . . .
C2 C 0.1042(8) 0.6606(6) 0.0926(6) 0.081(3) Uani 1 1 d . . . . .
H2A H 0.04142 0.687099 0.092765 0.097 Uiso 1 1 calc R U . . .
C3 C 0.1778(8) 0.6774(6) 0.1344(5) 0.080(3) Uani 1 1 d . . . . .
H3A H 0.165245 0.71403 0.164612 0.096 Uiso 1 1 calc R U . . .
C4 C 0.2726(7) 0.6399(5) 0.1324(5) 0.072(3) Uani 1 1 d . . . . .
C5 C 0.3553(10) 0.6532(7) 0.1751(6) 0.101(4) Uani 1 1 d . . . . .
H5A H 0.347469 0.690301 0.205379 0.121 Uiso 1 1 calc R U . . .
C6 C 0.4455(9) 0.6125(7) 0.1723(6) 0.097(4) Uani 1 1 d . . . . .
H6A H 0.498699 0.622641 0.200288 0.117 Uiso 1 1 calc R U . . .
C7 C 0.4595(7) 0.5538(6) 0.1263(5) 0.075(3) Uani 1 1 d . . . . .
C8 C 0.5509(8) 0.5100(7) 0.1213(5) 0.084(3) Uani 1 1 d . . . . .
H8A H 0.605465 0.51696 0.14902 0.101 Uiso 1 1 calc R U . . .
C9 C 0.5581(8) 0.4584(7) 0.0764(5) 0.083(3) Uani 1 1 d . . . . .
H9A H 0.618496 0.429427 0.072634 0.1 Uiso 1 1 calc R U . . .
C10 C 0.4773(7) 0.4473(6) 0.0353(5) 0.070(3) Uani 1 1 d . . . . .
H10A H 0.484243 0.411085 0.004208 0.083 Uiso 1 1 calc R U . . .
C11 C 0.3803(6) 0.5414(5) 0.0845(4) 0.056(2) Uani 1 1 d . . . . .
C12 C 0.2854(7) 0.5837(5) 0.0877(4) 0.055(2) Uani 1 1 d . . . . .
C13 C 0.3530(7) 0.3768(6) -0.1164(4) 0.064(2) Uani 1 1 d . . . . .
H13A H 0.369539 0.421739 -0.136935 0.077 Uiso 1 1 calc R U . . .
C14 C 0.3804(8) 0.3065(6) -0.1435(5) 0.074(3) Uani 1 1 d . . . . .
H14A H 0.414208 0.305306 -0.181539 0.089 Uiso 1 1 calc R U . . .
C15 C 0.3575(7) 0.2414(6) -0.1140(5) 0.075(3) Uani 1 1 d . . . . .
H15A H 0.375387 0.194972 -0.131888 0.09 Uiso 1 1 calc R U . . .
C16 C 0.3065(7) 0.2424(5) -0.0563(4) 0.058(2) Uani 1 1 d . . . . .
C17 C 0.2814(8) 0.1762(5) -0.0218(5) 0.077(3) Uani 1 1 d . . . . .
H17A H 0.300198 0.128465 -0.036767 0.092 Uiso 1 1 calc R U . . .
C18 C 0.2303(8) 0.1820(6) 0.0328(6) 0.077(3) Uani 1 1 d . . . . .
H18A H 0.213967 0.137875 0.05456 0.092 Uiso 1 1 calc R U . . .
C19 C 0.2016(7) 0.2526(5) 0.0573(4) 0.058(2) Uani 1 1 d . . . . .
C20 C 0.1488(8) 0.2625(6) 0.1134(5) 0.078(3) Uani 1 1 d . . . . .
H20A H 0.131498 0.220175 0.137168 0.094 Uiso 1 1 calc R U . . .
C21 C 0.1231(8) 0.3326(7) 0.1332(5) 0.077(3) Uani 1 1 d . . . . .
H21A H 0.087562 0.338576 0.170367 0.093 Uiso 1 1 calc R U . . .
C22 C 0.1492(7) 0.3951(6) 0.0987(4) 0.066(2) Uani 1 1 d . . . . .
H22A H 0.130605 0.44308 0.113244 0.08 Uiso 1 1 calc R U . . .
C23 C 0.2264(6) 0.3197(4) 0.0243(4) 0.050(2) Uani 1 1 d . . . . .
C24 C 0.2796(6) 0.3146(4) -0.0327(4) 0.0461(18) Uani 1 1 d . . . . .
C25 C 0.3875(7) 0.5937(5) -0.0871(5) 0.068(3) Uani 1 1 d . . . . .
H25A H 0.439307 0.585931 -0.057725 0.081 Uiso 1 1 calc R U . . .
C26 C 0.4063(9) 0.6442(6) -0.1343(6) 0.086(4) Uani 1 1 d . . . . .
H26A H 0.468114 0.671829 -0.135553 0.103 Uiso 1 1 calc R U . . .
C27 C 0.3320(10) 0.6534(6) -0.1799(6) 0.086(3) Uani 1 1 d . . . . .
H27A H 0.344683 0.685748 -0.213086 0.104 Uiso 1 1 calc R U . . .
C28 C 0.2399(9) 0.6148(6) -0.1762(5) 0.078(3) Uani 1 1 d . . . . .
C29 C 0.1578(11) 0.6184(7) -0.2218(6) 0.104(4) Uani 1 1 d . . . . .
H29A H 0.167577 0.647441 -0.257232 0.125 Uiso 1 1 calc R U . . .
C30 C 0.0661(11) 0.5800(8) -0.2140(7) 0.120(5) Uani 1 1 d . . . . .
H30A H 0.013322 0.585318 -0.243101 0.144 Uiso 1 1 calc R U . . .
C31 C 0.0508(8) 0.5327(7) -0.1624(5) 0.088(3) Uani 1 1 d . . . . .
C32 C -0.0426(8) 0.4932(8) -0.1523(6) 0.101(4) Uani 1 1 d . . . . .
H32A H -0.097201 0.497095 -0.180374 0.121 Uiso 1 1 calc R U . . .
C33 C -0.0525(8) 0.4497(8) -0.1017(6) 0.101(4) Uani 1 1 d . . . . .
H33A H -0.11376 0.422742 -0.094772 0.121 Uiso 1 1 calc R U . . .
C34 C 0.0301(7) 0.4448(6) -0.0590(5) 0.071(3) Uani 1 1 d . . . . .
H34A H 0.022013 0.414359 -0.024135 0.085 Uiso 1 1 calc R U . . .
C35 C 0.1272(6) 0.5241(5) -0.1183(4) 0.063(2) Uani 1 1 d . . . . .
C36 C 0.2256(7) 0.5657(5) -0.1255(5) 0.061(2) Uani 1 1 d . . . . .
N12 N 0.5009(16) 0.2567(13) 0.0543(12) 0.228(4) Uiso 1 1 d . U . . .
C37 C 0.512(2) 0.2556(16) 0.0982(16) 0.228(4) Uiso 1 1 d . U . . .
C38 C 0.5424(17) 0.2428(13) 0.1649(13) 0.228(4) Uiso 1 1 d . U . . .
H38A H 0.54836 0.291076 0.185466 0.341 Uiso 1 1 calc R U . . .
H38B H 0.608066 0.216716 0.166562 0.341 Uiso 1 1 calc R U . . .
H38C H 0.490038 0.212596 0.18493 0.341 Uiso 1 1 calc R U . . .
N13 N -0.038(2) 0.766(3) -0.0276(18) 0.228(4) Uiso 0.5 1 d D U P B 1
C39 C 0.0426(18) 0.756(3) -0.049(2) 0.228(4) Uiso 0.5 1 d D U P B 1
C40 C 0.148(2) 0.748(3) -0.073(2) 0.228(4) Uiso 0.5 1 d D U P B 1
H40A H 0.183511 0.79623 -0.069012 0.341 Uiso 0.5 1 d R U P B 1
H40B H 0.147649 0.732689 -0.115294 0.341 Uiso 0.5 1 d R U P B 1
H40C H 0.18281 0.710663 -0.048224 0.341 Uiso 0.5 1 d R U P B 1
N14 N -0.099(2) 0.658(2) -0.0690(16) 0.228(4) Uiso 0.5 1 d D U P C 2
C41 C -0.168(3) 0.663(2) -0.0354(16) 0.228(4) Uiso 0.5 1 d D U P C 2
C42 C -0.256(2) 0.677(3) 0.0051(16) 0.228(4) Uiso 0.5 1 d D U P C 2
H42A H -0.295202 0.631293 0.01078 0.341 Uiso 0.5 1 d R U P C 2
H42B H -0.300043 0.715594 -0.013001 0.341 Uiso 0.5 1 d R U P C 2
H42C H -0.230857 0.694966 0.044337 0.341 Uiso 0.5 1 d R U P C 2
N132 N 0.087(3) 0.833(3) 0.0062(13) 0.228(4) Uiso 0.5 1 d D U P D 3
C392 C 0.132(3) 0.820(3) -0.0385(12) 0.228(4) Uiso 0.5 1 d D U P D 3
C402 C 0.180(3) 0.803(3) -0.0976(13) 0.228(4) Uiso 0.5 1 d D U P D 3
H42D H 0.219072 0.845299 -0.113208 0.341 Uiso 0.5 1 d R U P D 3
H42E H 0.126545 0.789328 -0.126485 0.341 Uiso 0.5 1 d R U P D 3
H42F H 0.226214 0.760061 -0.091964 0.341 Uiso 0.5 1 d R U P D 3
N142 N -0.114(3) 0.749(2) -0.0043(14) 0.228(4) Uiso 0.5 1 d D U P E 4
C412 C -0.142(3) 0.712(2) -0.0450(13) 0.228(4) Uiso 0.5 1 d D U P E 4
C422 C -0.187(3) 0.662(2) -0.0912(16) 0.228(4) Uiso 0.5 1 d D U P E 4
H42K H -0.249657 0.639968 -0.074676 0.341 Uiso 0.5 1 d R U P E 4
H42L H -0.138577 0.623012 -0.101502 0.341 Uiso 0.5 1 d R U P E 4
H42M H -0.204344 0.690975 -0.127753 0.341 Uiso 0.5 1 d R U P E 4



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Y1 O5 2.381(8) . ?
Y1 O13B 2.406(14) . ?
Y1 O1 2.422(6) . ?
Y1 O8 2.423(8) . ?
Y1 O7 2.423(7) . ?
Y1 O4 2.428(8) . ?
Y1 O10 2.429(11) . ?
Y1 O14B 2.442(14) . ?
Y1 O11B 2.445(16) . ?
Y1 O10B 2.448(17) . ?
Y1 O2 2.450(7) . ?
Y1 O14 2.471(16) . ?
Ni1 N7 2.086(7) . ?
Ni1 N11 2.090(6) . ?
Ni1 N9 2.094(7) . ?
Ni1 N10 2.095(7) . ?
Ni1 N8 2.098(7) . ?
Ni1 N6 2.103(7) . ?
O1 N1 1.265(10) . ?
O2 N1 1.254(11) . ?
O3 N1 1.209(10) . ?
O4 N2 1.209(13) . ?
O5 N2 1.273(14) . ?
O6 N2 1.213(12) . ?
O7 N3 1.272(12) . ?
O8 N3 1.247(13) . ?
O9 N3 1.205(11) . ?
O10 N4 1.291(14) . ?
O11 N4 1.28(2) . ?
O10B N4 1.227(18) . ?
O11B N4 1.270(17) . ?
O12 N4 1.206(10) . ?
O13 N5 1.22(2) . ?
O14 N5 1.251(17) . ?
O13B N5 1.299(15) . ?
O14B N5 1.223(16) . ?
O15 N5 1.192(10) . ?
N6 C1 1.319(10) . ?
N6 C12 1.353(11) . ?
N7 C10 1.343(11) . ?
N7 C11 1.362(10) . ?
N8 C13 1.343(11) . ?
N8 C24 1.355(10) . ?
N9 C22 1.339(11) . ?
N9 C23 1.358(10) . ?
N10 C25 1.334(11) . ?
N10 C36 1.344(11) . ?
N11 C34 1.304(10) . ?
N11 C35 1.350(11) . ?
C1 C2 1.383(14) . ?
C1 H1A 0.93 . ?
C2 C3 1.342(14) . ?
C2 H2A 0.93 . ?
C3 C4 1.384(13) . ?
C3 H3A 0.93 . ?
C4 C12 1.391(12) . ?
C4 C5 1.426(14) . ?
C5 C6 1.362(15) . ?
C5 H5A 0.93 . ?
C6 C7 1.443(14) . ?
C6 H6A 0.93 . ?
C7 C11 1.378(12) . ?
C7 C8 1.407(13) . ?
C8 C9 1.332(14) . ?
C8 H8A 0.93 . ?
C9 C10 1.380(13) . ?
C9 H9A 0.93 . ?
C10 H10A 0.93 . ?
C11 C12 1.427(11) . ?
C13 C14 1.411(13) . ?
C13 H13A 0.93 . ?
C14 C15 1.342(14) . ?
C14 H14A 0.93 . ?
C15 C16 1.410(13) . ?
C15 H15A 0.93 . ?
C16 C24 1.409(11) . ?
C16 C17 1.417(13) . ?
C17 C18 1.355(16) . ?
C17 H17A 0.93 . ?
C18 C19 1.397(14) . ?
C18 H18A 0.93 . ?
C19 C20 1.400(13) . ?
C19 C23 1.413(11) . ?
C20 C21 1.344(15) . ?
C20 H20A 0.93 . ?
C21 C22 1.370(14) . ?
C21 H21A 0.93 . ?
C22 H22A 0.93 . ?
C23 C24 1.412(12) . ?
C25 C26 1.373(14) . ?
C25 H25A 0.93 . ?
C26 C27 1.382(15) . ?
C26 H26A 0.93 . ?
C27 C28 1.364(14) . ?
C27 H27A 0.93 . ?
C28 C36 1.407(12) . ?
C28 C29 1.445(15) . ?
C29 C30 1.366(16) . ?
C29 H29A 0.93 . ?
C30 C31 1.405(16) . ?
C30 H30A 0.93 . ?
C31 C35 1.376(12) . ?
C31 C32 1.403(14) . ?
C32 C33 1.340(16) . ?
C32 H32A 0.93 . ?
C33 C34 1.408(14) . ?
C33 H33A 0.93 . ?
C34 H34A 0.93 . ?
C35 C36 1.467(12) . ?
N12 C37 0.96(3) . ?
C37 C38 1.51(3) . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
N13 C39 1.1504(15) . ?
C39 C40 1.4504(14) . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
N14 C41 1.1509(14) . ?
C41 C42 1.4508(14) . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
N132 C392 1.1503(14) . ?
C392 C402 1.4502(14) . ?
C402 H42D 0.96 . ?
C402 H42E 0.96 . ?
C402 H42F 0.96 . ?
N142 C412 1.1509(14) . ?
C412 C422 1.4511(14) . ?
C422 H42K 0.96 . ?
C422 H42L 0.96 . ?
C422 H42M 0.96 . ?

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
O5 Y1 O13B 75.3(4) . . ?
O5 Y1 O1 162.0(3) . . ?
O13B Y1 O1 117.6(4) . . ?
O5 Y1 O8 71.3(4) . . ?
O13B Y1 O8 84.5(5) . . ?
O1 Y1 O8 120.3(3) . . ?
O5 Y1 O7 121.2(3) . . ?
O13B Y1 O7 109.6(5) . . ?
O1 Y1 O7 68.4(3) . . ?
O8 Y1 O7 52.0(3) . . ?
O5 Y1 O4 51.8(3) . . ?
O13B Y1 O4 64.3(5) . . ?
O1 Y1 O4 120.1(3) . . ?
O8 Y1 O4 119.4(3) . . ?
O7 Y1 O4 171.0(3) . . ?
O5 Y1 O10 87.8(4) . . ?
O1 Y1 O10 82.9(3) . . ?
O8 Y1 O10 74.4(4) . . ?
O7 Y1 O10 65.2(4) . . ?
O4 Y1 O10 117.3(4) . . ?
O5 Y1 O14B 122.1(4) . . ?
O13B Y1 O14B 51.6(5) . . ?
O1 Y1 O14B 75.0(4) . . ?
O8 Y1 O14B 81.4(4) . . ?
O7 Y1 O14B 67.7(4) . . ?
O4 Y1 O14B 110.1(5) . . ?
O5 Y1 O11B 90.1(5) . . ?
O13B Y1 O11B 143.8(5) . . ?
O1 Y1 O11B 72.2(5) . . ?
O8 Y1 O11B 122.4(5) . . ?
O7 Y1 O11B 106.3(5) . . ?
O4 Y1 O11B 80.5(5) . . ?
O14B Y1 O11B 146.2(5) . . ?
O5 Y1 O10B 68.7(5) . . ?
O13B Y1 O10B 141.4(6) . . ?
O1 Y1 O10B 100.7(5) . . ?
O8 Y1 O10B 71.4(5) . . ?
O7 Y1 O10B 78.9(5) . . ?
O4 Y1 O10B 101.6(5) . . ?
O14B Y1 O10B 145.6(5) . . ?
O11B Y1 O10B 51.2(6) . . ?
O5 Y1 O2 120.3(3) . . ?
O13B Y1 O2 87.0(5) . . ?
O1 Y1 O2 52.3(2) . . ?
O8 Y1 O2 163.3(3) . . ?
O7 Y1 O2 118.5(3) . . ?
O4 Y1 O2 69.0(3) . . ?
O10 Y1 O2 116.0(4) . . ?
O14B Y1 O2 82.0(4) . . ?
O11B Y1 O2 71.8(4) . . ?
O10B Y1 O2 123.0(5) . . ?
O5 Y1 O14 123.7(5) . . ?
O1 Y1 O14 70.2(4) . . ?
O8 Y1 O14 99.6(5) . . ?
O7 Y1 O14 83.6(5) . . ?
O4 Y1 O14 96.0(5) . . ?
O10 Y1 O14 144.9(5) . . ?
O2 Y1 O14 64.2(5) . . ?
N7 Ni1 N11 173.0(3) . . ?
N7 Ni1 N9 90.4(3) . . ?
N11 Ni1 N9 95.0(3) . . ?
N7 Ni1 N10 95.5(3) . . ?
N11 Ni1 N10 79.6(3) . . ?
N9 Ni1 N10 172.0(3) . . ?
N7 Ni1 N8 94.9(3) . . ?
N11 Ni1 N8 90.6(3) . . ?
N9 Ni1 N8 78.9(3) . . ?
N10 Ni1 N8 95.2(3) . . ?
N7 Ni1 N6 79.7(3) . . ?
N11 Ni1 N6 95.4(3) . . ?
N9 Ni1 N6 94.8(3) . . ?
N10 Ni1 N6 91.6(3) . . ?
N8 Ni1 N6 171.7(3) . . ?
N1 O1 Y1 95.7(5) . . ?
N1 O2 Y1 94.7(5) . . ?
N2 O4 Y1 95.8(7) . . ?
N2 O5 Y1 96.2(7) . . ?
N3 O7 Y1 96.1(7) . . ?
N3 O8 Y1 96.9(6) . . ?
N4 O10 Y1 95.6(7) . . ?
N4 O11 Y1 93.3(11) . . ?
N4 O10B Y1 96.6(10) . . ?
N4 O11B Y1 95.5(9) . . ?
N5 O13 Y1 96.3(12) . . ?
N5 O14 Y1 95.5(9) . . ?
N5 O13B Y1 97.3(8) . . ?
N5 O14B Y1 97.7(9) . . ?
O3 N1 O2 120.8(10) . . ?
O3 N1 O1 122.4(10) . . ?
O2 N1 O1 116.9(8) . . ?
O3 N1 Y1 174.8(10) . . ?
O2 N1 Y1 59.2(4) . . ?
O1 N1 Y1 58.0(4) . . ?
O4 N2 O6 126.5(14) . . ?
O4 N2 O5 115.7(10) . . ?
O6 N2 O5 117.8(14) . . ?
O4 N2 Y1 59.0(6) . . ?
O6 N2 Y1 172.9(12) . . ?
O5 N2 Y1 57.1(5) . . ?
O9 N3 O8 123.1(12) . . ?
O9 N3 O7 121.8(14) . . ?
O8 N3 O7 115.0(9) . . ?
O9 N3 Y1 179.4(12) . . ?
O8 N3 Y1 57.4(5) . . ?
O7 N3 Y1 57.6(5) . . ?
O12 N4 O10B 120.6(12) . . ?
O12 N4 O11B 122.3(12) . . ?
O10B N4 O11B 115.9(12) . . ?
O12 N4 O11 118.4(13) . . ?
O12 N4 O10 123.9(10) . . ?
O11 N4 O10 117.8(12) . . ?
O12 N4 Y1 176.4(8) . . ?
O10B N4 Y1 58.2(8) . . ?
O11B N4 Y1 58.3(8) . . ?
O11 N4 Y1 60.2(9) . . ?
O10 N4 Y1 57.7(6) . . ?
O15 N5 O13 119.0(13) . . ?
O15 N5 O14B 123.1(11) . . ?
O15 N5 O14 123.3(11) . . ?
O13 N5 O14 117.1(14) . . ?
O15 N5 O13B 123.3(10) . . ?
O14B N5 O13B 113.4(11) . . ?
O15 N5 Y1 177.4(8) . . ?
O13 N5 Y1 58.7(10) . . ?
O14B N5 Y1 57.3(7) . . ?
O14 N5 Y1 58.8(8) . . ?
O13B N5 Y1 56.1(7) . . ?
C1 N6 C12 118.7(8) . . ?
C1 N6 Ni1 128.8(6) . . ?
C12 N6 Ni1 112.4(5) . . ?
C10 N7 C11 118.6(7) . . ?
C10 N7 Ni1 128.7(6) . . ?
C11 N7 Ni1 112.7(5) . . ?
C13 N8 C24 118.2(7) . . ?
C13 N8 Ni1 128.8(6) . . ?
C24 N8 Ni1 113.0(5) . . ?
C22 N9 C23 117.6(8) . . ?
C22 N9 Ni1 129.4(6) . . ?
C23 N9 Ni1 113.0(5) . . ?
C25 N10 C36 117.7(8) . . ?
C25 N10 Ni1 129.1(6) . . ?
C36 N10 Ni1 113.2(5) . . ?
C34 N11 C35 117.3(7) . . ?
C34 N11 Ni1 129.0(6) . . ?
C35 N11 Ni1 113.5(5) . . ?
N6 C1 C2 121.5(10) . . ?
N6 C1 H1A 119.3 . . ?
C2 C1 H1A 119.3 . . ?
C3 C2 C1 120.5(9) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 119.5(9) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C12 117.6(9) . . ?
C3 C4 C5 123.8(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 120.7(10) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C11 C7 C8 118.6(9) . . ?
C11 C7 C6 118.2(9) . . ?
C8 C7 C6 123.1(9) . . ?
C9 C8 C7 119.1(9) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C8 C9 C10 120.9(9) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
N7 C10 C9 121.4(9) . . ?
N7 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
N7 C11 C7 121.5(8) . . ?
N7 C11 C12 117.5(7) . . ?
C7 C11 C12 121.0(8) . . ?
N6 C12 C4 122.1(8) . . ?
N6 C12 C11 117.6(7) . . ?
C4 C12 C11 120.3(8) . . ?
N8 C13 C14 121.9(9) . . ?
N8 C13 H13A 119.1 . . ?
C14 C13 H13A 119.1 . . ?
C15 C14 C13 119.5(9) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 120.8(8) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C24 C16 C15 116.5(8) . . ?
C24 C16 C17 119.4(9) . . ?
C15 C16 C17 124.1(9) . . ?
C18 C17 C16 120.5(9) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 121.6(9) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C18 C19 C20 124.5(9) . . ?
C18 C19 C23 119.2(9) . . ?
C20 C19 C23 116.3(8) . . ?
C21 C20 C19 120.6(9) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 120.0(10) . . ?
C20 C21 H21A 120 . . ?
C22 C21 H21A 120 . . ?
N9 C22 C21 122.9(10) . . ?
N9 C22 H22A 118.6 . . ?
C21 C22 H22A 118.6 . . ?
N9 C23 C24 117.6(7) . . ?
N9 C23 C19 122.6(8) . . ?
C24 C23 C19 119.8(7) . . ?
N8 C24 C16 123.1(8) . . ?
N8 C24 C23 117.4(7) . . ?
C16 C24 C23 119.5(7) . . ?
N10 C25 C26 122.9(10) . . ?
N10 C25 H25A 118.5 . . ?
C26 C25 H25A 118.5 . . ?
C25 C26 C27 119.0(10) . . ?
C25 C26 H26A 120.5 . . ?
C27 C26 H26A 120.5 . . ?
C28 C27 C26 119.9(10) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C27 C28 C36 117.6(10) . . ?
C27 C28 C29 124.8(10) . . ?
C36 C28 C29 117.6(10) . . ?
C30 C29 C28 121.5(10) . . ?
C30 C29 H29A 119.2 . . ?
C28 C29 H29A 119.2 . . ?
C29 C30 C31 120.7(11) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
C35 C31 C32 116.5(9) . . ?
C35 C31 C30 121.0(10) . . ?
C32 C31 C30 122.4(10) . . ?
C33 C32 C31 119.3(9) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C32 C33 C34 120.0(10) . . ?
C32 C33 H33A 120 . . ?
C34 C33 H33A 120 . . ?
N11 C34 C33 122.2(10) . . ?
N11 C34 H34A 118.9 . . ?
C33 C34 H34A 118.9 . . ?
N11 C35 C31 124.6(8) . . ?
N11 C35 C36 116.3(7) . . ?
C31 C35 C36 119.1(8) . . ?
N10 C36 C28 122.9(8) . . ?
N10 C36 C35 117.1(8) . . ?
C28 C36 C35 120.0(9) . . ?
N12 C37 C38 170(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N13 C39 C40 175(3) . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 111.2 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 107.7 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N14 C41 C42 173(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.2 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N132 C392 C402 175(3) . . ?
C392 C402 H42D 111.8 . . ?
C392 C402 H42E 108.5 . . ?
H42D C402 H42E 109.5 . . ?
C392 C402 H42F 108.1 . . ?
H42D C402 H42F 109.5 . . ?
H42E C402 H42F 109.5 . . ?
N142 C412 C422 173(2) . . ?
C412 C422 H42K 109.1 . . ?
C412 C422 H42L 109.1 . . ?
H42K C422 H42L 109.5 . . ?
C412 C422 H42M 110.3 . . ?
H42K C422 H42M 109.5 . . ?
H42L C422 H42M 109.5 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnY_3MeCN_100K
_database_code_depnum_ccdc_archive 'CCDC 2295271'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2022-08-03T22:09:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 N6 Zn, N5 O15 Y, 3(C2 H3 N)'
_chemical_formula_sum            'C42 H33 N14 O15 Y Zn'
_chemical_formula_weight         1128.1
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.6890(7)
_cell_length_b                   17.3285(8)
_cell_length_c                   21.5711(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4743.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      29.07

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_F_000             2288
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.702   17.346   21.570   90.004   90.007   90.025
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.807
_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_absorpt_correction_T_min  0.5777
_exptl_absorpt_correction_T_max  0.746

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_number            67727
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         30.111
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_coverage         0.824
_reflns_number_total             13866
_reflns_number_gt                10968
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+1.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13866
_refine_ls_number_parameters     653
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_ref         0.089
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.062(6)
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Y1 Y 0.62109(3) 0.47413(2) 0.26881(2) 0.01666(8) Uani 1 1 d . . . . .
Zn1 Zn 0.24509(3) 0.52165(3) 0.52303(2) 0.01618(10) Uani 1 1 d . . . . .
O1 O 0.7887(2) 0.40734(16) 0.27773(14) 0.0223(7) Uani 1 1 d . . . . .
O2 O 0.6582(2) 0.34167(17) 0.24065(14) 0.0249(7) Uani 1 1 d . . . . .
O3 O 0.8171(3) 0.29387(18) 0.23816(18) 0.0381(9) Uani 1 1 d . . . . .
O4 O 0.4591(2) 0.39742(18) 0.26576(15) 0.0269(7) Uani 1 1 d . . . . .
O5 O 0.4477(3) 0.5172(2) 0.29207(14) 0.0322(7) Uani 1 1 d . . . . .
O6 O 0.3048(3) 0.4516(2) 0.27082(18) 0.0456(10) Uani 1 1 d . . . . .
O7 O 0.7729(2) 0.56613(17) 0.27118(15) 0.0281(7) Uani 1 1 d . . . . .
O8 O 0.6192(3) 0.61092(17) 0.24647(14) 0.0287(7) Uani 1 1 d . . . . .
O9 O 0.7569(3) 0.68584(17) 0.24240(15) 0.0357(8) Uani 1 1 d . . . . .
O10 O 0.6402(3) 0.53135(19) 0.37056(13) 0.0388(9) Uani 1 1 d . . . . .
O11 O 0.6100(3) 0.40990(17) 0.36906(14) 0.0281(7) Uani 1 1 d . . . . .
O12 O 0.6182(3) 0.4706(2) 0.45770(13) 0.0404(8) Uani 1 1 d . . . . .
O13 O 0.5353(2) 0.4832(2) 0.16866(13) 0.0266(7) Uani 1 1 d . . . . .
O14 O 0.7039(2) 0.4793(2) 0.16672(13) 0.0309(7) Uani 1 1 d . . . . .
O15 O 0.6163(3) 0.4901(2) 0.08012(13) 0.0362(8) Uani 1 1 d . . . . .
N1 N 0.7569(3) 0.34558(19) 0.25165(16) 0.0231(8) Uani 1 1 d . . . . .
N2 N 0.3999(3) 0.4545(2) 0.27605(17) 0.0266(8) Uani 1 1 d . . . . .
N3 N 0.7181(3) 0.6229(2) 0.25291(16) 0.0239(8) Uani 1 1 d . . . . .
N4 N 0.6225(3) 0.4704(2) 0.40104(15) 0.0257(8) Uani 1 1 d . . . . .
N5 N 0.6184(3) 0.4844(2) 0.13654(15) 0.0238(7) Uani 1 1 d . . . . .
N6 N 0.2865(3) 0.42898(19) 0.46105(16) 0.0190(7) Uani 1 1 d . . . . .
N7 N 0.1055(3) 0.51108(17) 0.46691(14) 0.0164(7) Uani 1 1 d . . . . .
N8 N 0.1955(3) 0.62699(19) 0.56916(15) 0.0162(7) Uani 1 1 d . . . . .
N9 N 0.3031(3) 0.61087(19) 0.46183(15) 0.0174(7) Uani 1 1 d . . . . .
N10 N 0.1986(3) 0.44396(19) 0.59538(15) 0.0177(7) Uani 1 1 d . . . . .
N11 N 0.3839(3) 0.51839(19) 0.58099(14) 0.0175(6) Uani 1 1 d . . . . .
C1 C 0.3751(4) 0.3890(2) 0.45920(19) 0.0216(8) Uani 1 1 d . . . . .
H1A H 0.428802 0.40057 0.488457 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3931(4) 0.3303(2) 0.4158(2) 0.0240(9) Uani 1 1 d . . . . .
H2A H 0.458123 0.303102 0.415456 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3158(4) 0.3125(2) 0.3739(2) 0.0219(9) Uani 1 1 d . . . . .
H3A H 0.327005 0.272952 0.344127 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2199(3) 0.3529(2) 0.37510(18) 0.0184(8) Uani 1 1 d . . . . .
C5 C 0.1357(4) 0.3386(2) 0.3325(2) 0.0245(9) Uani 1 1 d . . . . .
H5A H 0.142563 0.298601 0.302673 0.029 Uiso 1 1 calc R U . . .
C6 C 0.0462(4) 0.3812(3) 0.3342(2) 0.0246(9) Uani 1 1 d . . . . .
H6A H -0.008471 0.371022 0.305229 0.03 Uiso 1 1 calc R U . . .
C7 C 0.0332(3) 0.4410(2) 0.37854(19) 0.0208(9) Uani 1 1 d . . . . .
C8 C -0.0574(3) 0.4882(3) 0.38205(19) 0.0247(10) Uani 1 1 d . . . . .
H8A H -0.11382 0.481005 0.353664 0.03 Uiso 1 1 calc R U . . .
C9 C -0.0637(3) 0.5443(3) 0.4263(2) 0.0249(10) Uani 1 1 d . . . . .
H9A H -0.124037 0.576654 0.428449 0.03 Uiso 1 1 calc R U . . .
C10 C 0.0190(3) 0.5542(2) 0.46871(19) 0.0205(8) Uani 1 1 d . . . . .
H10A H 0.012945 0.592896 0.499689 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1140(3) 0.4557(2) 0.42245(17) 0.0176(8) Uani 1 1 d . . . . .
C12 C 0.2089(3) 0.4112(2) 0.41987(18) 0.0169(8) Uani 1 1 d . . . . .
C13 C 0.1488(3) 0.6348(2) 0.62375(19) 0.0205(9) Uani 1 1 d . . . . .
H13A H 0.133731 0.589637 0.647031 0.025 Uiso 1 1 calc R U . . .
C14 C 0.1207(4) 0.7064(2) 0.64881(19) 0.0239(9) Uani 1 1 d . . . . .
H14A H 0.087569 0.709562 0.688227 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1418(3) 0.7717(2) 0.6155(2) 0.0224(9) Uani 1 1 d . . . . .
H15A H 0.12314 0.820814 0.63177 0.027 Uiso 1 1 calc R U . . .
C16 C 0.1911(3) 0.7663(2) 0.5571(2) 0.0191(8) Uani 1 1 d . . . . .
C17 C 0.2148(3) 0.8319(2) 0.5190(2) 0.0234(9) Uani 1 1 d . . . . .
H17A H 0.19377 0.88198 0.532081 0.028 Uiso 1 1 calc R U . . .
C18 C 0.2667(3) 0.8234(2) 0.4649(2) 0.0231(9) Uani 1 1 d . . . . .
H18A H 0.282642 0.86767 0.440701 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2983(3) 0.7486(2) 0.44310(19) 0.0205(9) Uani 1 1 d . . . . .
C20 C 0.3544(3) 0.7372(3) 0.3878(2) 0.0239(10) Uani 1 1 d . . . . .
H20A H 0.372031 0.780041 0.362271 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3835(4) 0.6639(3) 0.37065(18) 0.0247(9) Uani 1 1 d . . . . .
H21A H 0.421831 0.655378 0.333429 0.03 Uiso 1 1 calc R U . . .
C22 C 0.3561(3) 0.6025(2) 0.40876(18) 0.0214(9) Uani 1 1 d . . . . .
H22A H 0.375998 0.551962 0.396433 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2742(3) 0.6832(2) 0.47854(18) 0.0161(8) Uani 1 1 d . . . . .
C24 C 0.2185(3) 0.6921(2) 0.53650(18) 0.0158(8) Uani 1 1 d . . . . .
C25 C 0.1099(4) 0.4032(2) 0.5994(2) 0.0210(9) Uani 1 1 d . . . . .
H25A H 0.058721 0.408264 0.56754 0.025 Uiso 1 1 calc R U . . .
C26 C 0.0896(4) 0.3536(2) 0.6482(2) 0.0254(10) Uani 1 1 d . . . . .
H26A H 0.026014 0.324722 0.649077 0.031 Uiso 1 1 calc R U . . .
C27 C 0.1612(4) 0.3462(2) 0.6954(2) 0.0247(10) Uani 1 1 d . . . . .
H27A H 0.147327 0.312605 0.729199 0.03 Uiso 1 1 calc R U . . .
C28 C 0.2558(4) 0.3891(2) 0.69321(18) 0.0220(9) Uani 1 1 d . . . . .
C29 C 0.3350(4) 0.3871(3) 0.7408(2) 0.0277(10) Uani 1 1 d . . . . .
H29A H 0.323669 0.356532 0.776734 0.033 Uiso 1 1 calc R U . . .
C30 C 0.4249(4) 0.4276(2) 0.7353(2) 0.0280(10) Uani 1 1 d . . . . .
H30A H 0.475927 0.42542 0.767444 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4446(3) 0.4740(3) 0.68141(19) 0.0252(9) Uani 1 1 d . . . . .
C32 C 0.5395(4) 0.5146(3) 0.6723(2) 0.0300(10) Uani 1 1 d . . . . .
H32A H 0.592897 0.514038 0.703212 0.036 Uiso 1 1 calc R U . . .
C33 C 0.5538(4) 0.5549(3) 0.6186(2) 0.0320(11) Uani 1 1 d . . . . .
H33A H 0.617357 0.582499 0.611682 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4737(3) 0.5551(3) 0.5737(2) 0.0241(9) Uani 1 1 d . . . . .
H34A H 0.484894 0.583089 0.536448 0.029 Uiso 1 1 calc R U . . .
C35 C 0.3690(3) 0.4778(2) 0.63457(17) 0.0187(7) Uani 1 1 d . . . . .
C36 C 0.2720(3) 0.4361(2) 0.64113(18) 0.0181(8) Uani 1 1 d . . . . .
N12 N -0.0001(4) 0.7434(3) 0.4465(2) 0.0441(11) Uani 1 1 d . . . . .
C37 C -0.0263(4) 0.7503(3) 0.3965(3) 0.0366(12) Uani 1 1 d . . . . .
C38 C -0.0622(5) 0.7605(4) 0.3324(3) 0.0576(17) Uani 1 1 d . . . . .
H38A H -0.088734 0.711285 0.31642 0.086 Uiso 1 1 calc R U . . .
H38B H -0.003091 0.777999 0.306735 0.086 Uiso 1 1 calc R U . . .
H38C H -0.118587 0.799094 0.331249 0.086 Uiso 1 1 calc R U . . .
N13 N 0.4354(6) 0.1652(5) 0.5012(4) 0.0443(19) Uiso 0.64 1 d D . P A 1
C39 C 0.3805(8) 0.1903(5) 0.5390(4) 0.0321(18) Uiso 0.64 1 d D . P A 1
C40 C 0.3084(8) 0.2207(6) 0.5857(5) 0.047(2) Uiso 0.64 1 d D . P A 1
H40A H 0.274564 0.267579 0.569883 0.071 Uiso 0.64 1 calc R U P A 1
H40B H 0.347843 0.233019 0.623503 0.071 Uiso 0.64 1 calc R U P A 1
H40C H 0.254474 0.181982 0.595104 0.071 Uiso 0.64 1 calc R U P A 1
N14 N 0.5120(7) 0.3334(5) 0.5880(4) 0.052(2) Uiso 0.64 1 d D . P B 1
C41 C 0.5935(7) 0.3498(5) 0.5840(4) 0.037(2) Uiso 0.64 1 d D . P B 1
C42 C 0.7034(7) 0.3749(6) 0.5831(5) 0.044(2) Uiso 0.64 1 d D . P B 1
H42A H 0.748986 0.330705 0.573804 0.066 Uiso 0.64 1 calc R U P B 1
H42B H 0.722213 0.396234 0.623653 0.066 Uiso 0.64 1 calc R U P B 1
H42C H 0.712715 0.414541 0.551151 0.066 Uiso 0.64 1 calc R U P B 1
N132 N 0.401(3) 0.157(2) 0.4872(14) 0.149(6) Uiso 0.36 1 d D U P C 2
C392 C 0.357(3) 0.188(3) 0.5302(18) 0.149(6) Uiso 0.36 1 d D U P C 2
C402 C 0.340(3) 0.239(2) 0.5859(17) 0.149(6) Uiso 0.36 1 d D U P C 2
H40D H 0.275447 0.269417 0.579989 0.223 Uiso 0.36 1 calc R U P C 2
H40E H 0.400099 0.273872 0.590693 0.223 Uiso 0.36 1 calc R U P C 2
H40F H 0.332683 0.207118 0.623184 0.223 Uiso 0.36 1 calc R U P C 2
N142 N 0.592(2) 0.2477(18) 0.5071(14) 0.149(6) Uiso 0.36 1 d D U P D 2
C412 C 0.619(3) 0.301(2) 0.5370(16) 0.149(6) Uiso 0.36 1 d D U P D 2
C422 C 0.649(3) 0.354(2) 0.5802(18) 0.149(6) Uiso 0.36 1 d D U P D 2
H42D H 0.704117 0.331513 0.606701 0.223 Uiso 0.36 1 calc R U P D 2
H42E H 0.588772 0.368838 0.605582 0.223 Uiso 0.36 1 calc R U P D 2
H42F H 0.677629 0.399666 0.559122 0.223 Uiso 0.36 1 calc R U P D 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Y1 O5 2.377(3) . ?
Y1 O8 2.419(3) . ?
Y1 O10 2.421(3) . ?
Y1 O2 2.421(3) . ?
Y1 O13 2.424(3) . ?
Y1 O1 2.429(3) . ?
Y1 O11 2.436(3) . ?
Y1 O14 2.442(3) . ?
Y1 O4 2.449(3) . ?
Y1 O7 2.501(3) . ?
Y1 N2 2.832(4) . ?
Y1 N1 2.841(4) . ?
Zn1 N10 2.144(3) . ?
Zn1 N7 2.153(3) . ?
Zn1 N6 2.155(3) . ?
Zn1 N11 2.160(3) . ?
Zn1 N9 2.162(3) . ?
Zn1 N8 2.172(3) . ?
O1 N1 1.274(4) . ?
O2 N1 1.276(5) . ?
O3 N1 1.213(4) . ?
O4 N2 1.262(4) . ?
O5 N2 1.291(5) . ?
O6 N2 1.213(5) . ?
O7 N3 1.268(4) . ?
O8 N3 1.281(5) . ?
O9 N3 1.218(4) . ?
O10 N4 1.265(5) . ?
O11 N4 1.264(5) . ?
O12 N4 1.223(4) . ?
O13 N5 1.262(5) . ?
O14 N5 1.268(4) . ?
O15 N5 1.221(4) . ?
N6 C1 1.321(5) . ?
N6 C12 1.361(5) . ?
N7 C10 1.328(5) . ?
N7 C11 1.361(5) . ?
N8 C13 1.325(5) . ?
N8 C24 1.362(5) . ?
N9 C22 1.335(5) . ?
N9 C23 1.355(5) . ?
N10 C25 1.332(5) . ?
N10 C36 1.363(5) . ?
N11 C34 1.315(5) . ?
N11 C35 1.366(5) . ?
C1 C2 1.402(6) . ?
C1 H1A 0.95 . ?
C2 C3 1.368(6) . ?
C2 H2A 0.95 . ?
C3 C4 1.404(6) . ?
C3 H3A 0.95 . ?
C4 C12 1.405(5) . ?
C4 C5 1.431(6) . ?
C5 C6 1.355(6) . ?
C5 H5A 0.95 . ?
C6 C7 1.420(6) . ?
C6 H6A 0.95 . ?
C7 C8 1.413(6) . ?
C7 C11 1.419(6) . ?
C8 C9 1.365(6) . ?
C8 H8A 0.95 . ?
C9 C10 1.402(6) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.431(6) . ?
C13 C14 1.399(6) . ?
C13 H13A 0.95 . ?
C14 C15 1.366(6) . ?
C14 H14A 0.95 . ?
C15 C16 1.410(6) . ?
C15 H15A 0.95 . ?
C16 C24 1.404(5) . ?
C16 C17 1.435(6) . ?
C17 C18 1.349(6) . ?
C17 H17A 0.95 . ?
C18 C19 1.435(6) . ?
C18 H18A 0.95 . ?
C19 C23 1.401(5) . ?
C19 C20 1.404(6) . ?
C20 C21 1.374(6) . ?
C20 H20A 0.95 . ?
C21 C22 1.389(6) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.444(5) . ?
C25 C26 1.383(6) . ?
C25 H25A 0.95 . ?
C26 C27 1.369(6) . ?
C26 H26A 0.95 . ?
C27 C28 1.413(6) . ?
C27 H27A 0.95 . ?
C28 C36 1.403(5) . ?
C28 C29 1.437(6) . ?
C29 C30 1.344(6) . ?
C29 H29A 0.95 . ?
C30 C31 1.435(6) . ?
C30 H30A 0.95 . ?
C31 C35 1.394(5) . ?
C31 C32 1.409(6) . ?
C32 C33 1.364(7) . ?
C32 H32A 0.95 . ?
C33 C34 1.404(6) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.435(6) . ?
N12 C37 1.133(7) . ?
C37 C38 1.467(8) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
N13 C39 1.156(10) . ?
C39 C40 1.460(11) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
N14 C41 1.075(10) . ?
C41 C42 1.461(11) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
N132 C392 1.21(2) . ?
C392 C402 1.51(2) . ?
C402 H40D 0.98 . ?
C402 H40E 0.98 . ?
C402 H40F 0.98 . ?
N142 C412 1.17(2) . ?
C412 C422 1.37(2) . ?
C422 H42D 0.98 . ?
C422 H42E 0.98 . ?
C422 H42F 0.98 . ?

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
O5 Y1 O8 74.04(12) . . ?
O5 Y1 O10 76.86(12) . . ?
O8 Y1 O10 77.31(11) . . ?
O5 Y1 O2 122.06(11) . . ?
O8 Y1 O2 151.78(10) . . ?
O10 Y1 O2 126.61(11) . . ?
O5 Y1 O13 75.65(10) . . ?
O8 Y1 O13 75.80(11) . . ?
O10 Y1 O13 145.75(12) . . ?
O2 Y1 O13 85.70(11) . . ?
O5 Y1 O1 160.63(11) . . ?
O8 Y1 O1 119.45(11) . . ?
O10 Y1 O1 92.05(12) . . ?
O2 Y1 O1 52.95(9) . . ?
O13 Y1 O1 119.64(10) . . ?
O5 Y1 O11 84.41(11) . . ?
O8 Y1 O11 128.60(10) . . ?
O10 Y1 O11 52.27(10) . . ?
O2 Y1 O11 78.51(10) . . ?
O13 Y1 O11 142.62(11) . . ?
O1 Y1 O11 76.26(11) . . ?
O5 Y1 O14 125.26(10) . . ?
O8 Y1 O14 77.79(12) . . ?
O10 Y1 O14 139.43(12) . . ?
O2 Y1 O14 74.03(12) . . ?
O13 Y1 O14 52.21(9) . . ?
O1 Y1 O14 73.27(10) . . ?
O11 Y1 O14 147.38(11) . . ?
O5 Y1 O4 53.06(11) . . ?
O8 Y1 O4 121.20(11) . . ?
O10 Y1 O4 109.31(11) . . ?
O2 Y1 O4 69.02(10) . . ?
O13 Y1 O4 68.54(11) . . ?
O1 Y1 O4 118.58(10) . . ?
O11 Y1 O4 74.18(11) . . ?
O14 Y1 O4 110.93(11) . . ?
O5 Y1 O7 120.58(11) . . ?
O8 Y1 O7 52.22(11) . . ?
O10 Y1 O7 69.10(11) . . ?
O2 Y1 O7 117.35(10) . . ?
O13 Y1 O7 108.85(11) . . ?
O1 Y1 O7 68.14(10) . . ?
O11 Y1 O7 108.51(11) . . ?
O14 Y1 O7 70.33(11) . . ?
O4 Y1 O7 173.28(10) . . ?
O5 Y1 N2 26.93(11) . . ?
O8 Y1 N2 96.80(11) . . ?
O10 Y1 N2 95.64(12) . . ?
O2 Y1 N2 95.34(10) . . ?
O13 Y1 N2 67.15(10) . . ?
O1 Y1 N2 143.74(10) . . ?
O11 Y1 N2 80.74(11) . . ?
O14 Y1 N2 118.74(10) . . ?
O4 Y1 N2 26.40(10) . . ?
O7 Y1 N2 147.02(11) . . ?
O5 Y1 N1 146.64(12) . . ?
O8 Y1 N1 138.48(11) . . ?
O10 Y1 N1 112.25(11) . . ?
O2 Y1 N1 26.56(10) . . ?
O13 Y1 N1 101.94(11) . . ?
O1 Y1 N1 26.55(10) . . ?
O11 Y1 N1 78.02(10) . . ?
O14 Y1 N1 69.53(11) . . ?
O4 Y1 N1 94.59(11) . . ?
O7 Y1 N1 92.01(11) . . ?
N2 Y1 N1 120.96(11) . . ?
N10 Zn1 N7 97.44(13) . . ?
N10 Zn1 N6 92.91(13) . . ?
N7 Zn1 N6 77.77(12) . . ?
N10 Zn1 N11 77.67(13) . . ?
N7 Zn1 N11 173.54(12) . . ?
N6 Zn1 N11 98.10(13) . . ?
N10 Zn1 N9 170.82(13) . . ?
N7 Zn1 N9 89.86(12) . . ?
N6 Zn1 N9 94.07(12) . . ?
N11 Zn1 N9 95.43(13) . . ?
N10 Zn1 N8 96.57(13) . . ?
N7 Zn1 N8 95.19(12) . . ?
N6 Zn1 N8 168.88(13) . . ?
N11 Zn1 N8 89.61(12) . . ?
N9 Zn1 N8 77.15(12) . . ?
N1 O1 Y1 95.1(2) . . ?
N1 O2 Y1 95.4(2) . . ?
N2 O4 Y1 94.0(2) . . ?
N2 O5 Y1 96.6(2) . . ?
N3 O7 Y1 93.8(2) . . ?
N3 O8 Y1 97.3(2) . . ?
N4 O10 Y1 96.4(2) . . ?
N4 O11 Y1 95.6(2) . . ?
N5 O13 Y1 96.6(2) . . ?
N5 O14 Y1 95.6(2) . . ?
O3 N1 O1 121.8(4) . . ?
O3 N1 O2 122.3(4) . . ?
O1 N1 O2 115.9(3) . . ?
O3 N1 Y1 173.1(3) . . ?
O1 N1 Y1 58.39(19) . . ?
O2 N1 Y1 58.04(19) . . ?
O6 N2 O4 122.9(4) . . ?
O6 N2 O5 121.8(4) . . ?
O4 N2 O5 115.3(3) . . ?
O6 N2 Y1 170.4(3) . . ?
O4 N2 Y1 59.6(2) . . ?
O5 N2 Y1 56.51(19) . . ?
O9 N3 O7 122.1(4) . . ?
O9 N3 O8 121.4(4) . . ?
O7 N3 O8 116.5(3) . . ?
O9 N3 Y1 175.9(3) . . ?
O7 N3 Y1 60.2(2) . . ?
O8 N3 Y1 56.49(19) . . ?
O12 N4 O11 122.8(4) . . ?
O12 N4 O10 121.6(4) . . ?
O11 N4 O10 115.5(3) . . ?
O12 N4 Y1 176.8(3) . . ?
O11 N4 Y1 58.18(18) . . ?
O10 N4 Y1 57.47(18) . . ?
O15 N5 O13 122.0(4) . . ?
O15 N5 O14 122.4(4) . . ?
O13 N5 O14 115.6(3) . . ?
O15 N5 Y1 178.8(3) . . ?
O13 N5 Y1 57.37(18) . . ?
O14 N5 Y1 58.21(18) . . ?
C1 N6 C12 118.5(4) . . ?
C1 N6 Zn1 128.1(3) . . ?
C12 N6 Zn1 113.4(3) . . ?
C10 N7 C11 118.9(3) . . ?
C10 N7 Zn1 128.0(3) . . ?
C11 N7 Zn1 113.0(3) . . ?
C13 N8 C24 118.1(3) . . ?
C13 N8 Zn1 128.5(3) . . ?
C24 N8 Zn1 113.4(2) . . ?
C22 N9 C23 117.7(4) . . ?
C22 N9 Zn1 128.1(3) . . ?
C23 N9 Zn1 114.0(3) . . ?
C25 N10 C36 118.5(4) . . ?
C25 N10 Zn1 127.8(3) . . ?
C36 N10 Zn1 113.7(3) . . ?
C34 N11 C35 118.0(3) . . ?
C34 N11 Zn1 128.7(3) . . ?
C35 N11 Zn1 113.0(3) . . ?
N6 C1 C2 122.6(4) . . ?
N6 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C12 117.3(4) . . ?
C3 C4 C5 123.3(4) . . ?
C12 C4 C5 119.4(4) . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C8 C7 C11 116.6(4) . . ?
C8 C7 C6 123.6(4) . . ?
C11 C7 C6 119.8(4) . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9A 120 . . ?
C10 C9 H9A 120 . . ?
N7 C10 C9 122.1(4) . . ?
N7 C10 H10A 119 . . ?
C9 C10 H10A 119 . . ?
N7 C11 C7 122.7(4) . . ?
N7 C11 C12 118.3(4) . . ?
C7 C11 C12 119.0(3) . . ?
N6 C12 C4 122.6(4) . . ?
N6 C12 C11 117.5(3) . . ?
C4 C12 C11 119.9(4) . . ?
N8 C13 C14 123.3(4) . . ?
N8 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 118.8(4) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C24 C16 C15 117.0(4) . . ?
C24 C16 C17 119.5(4) . . ?
C15 C16 C17 123.5(4) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C23 C19 C20 117.5(4) . . ?
C23 C19 C18 119.4(4) . . ?
C20 C19 C18 123.1(4) . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
N9 C22 C21 123.4(4) . . ?
N9 C22 H22A 118.3 . . ?
C21 C22 H22A 118.3 . . ?
N9 C23 C19 123.0(4) . . ?
N9 C23 C24 117.5(3) . . ?
C19 C23 C24 119.5(3) . . ?
N8 C24 C16 122.8(4) . . ?
N8 C24 C23 117.6(3) . . ?
C16 C24 C23 119.6(4) . . ?
N10 C25 C26 122.5(4) . . ?
N10 C25 H25A 118.8 . . ?
C26 C25 H25A 118.8 . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26A 120 . . ?
C25 C26 H26A 120 . . ?
C26 C27 C28 119.3(4) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
C36 C28 C27 117.1(4) . . ?
C36 C28 C29 118.9(4) . . ?
C27 C28 C29 123.9(4) . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C29 C30 C31 120.8(4) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C35 C31 C32 117.6(4) . . ?
C35 C31 C30 119.5(4) . . ?
C32 C31 C30 122.8(4) . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 119.4(4) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
N11 C34 C33 123.0(4) . . ?
N11 C34 H34A 118.5 . . ?
C33 C34 H34A 118.5 . . ?
N11 C35 C31 122.9(4) . . ?
N11 C35 C36 117.4(3) . . ?
C31 C35 C36 119.7(4) . . ?
N10 C36 C28 122.5(4) . . ?
N10 C36 C35 117.7(3) . . ?
C28 C36 C35 119.8(4) . . ?
N12 C37 C38 178.6(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N13 C39 C40 178.2(10) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N14 C41 C42 175.6(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N132 C392 C402 160(5) . . ?
C392 C402 H40D 109.5 . . ?
C392 C402 H40E 109.5 . . ?
H40D C402 H40E 109.5 . . ?
C392 C402 H40F 109.5 . . ?
H40D C402 H40F 109.5 . . ?
H40E C402 H40F 109.5 . . ?
N142 C412 C422 170(4) . . ?
C412 C422 H42D 109.5 . . ?
C412 C422 H42E 109.5 . . ?
H42D C422 H42E 109.5 . . ?
C412 C422 H42F 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A N14 0.95 2.66 3.415(9) 136.8 . yes
C13 H13A O13 0.95 2.53 3.252(5) 132.8 2_565 yes
C14 H14A O4 0.95 2.57 3.260(5) 130.1 2_565 yes
C21 H21A O5 0.95 2.58 3.162(5) 120.2 . yes
C22 H22A O5 0.95 2.5 3.142(5) 124.8 . yes
C25 H25A N13 0.95 2.5 3.319(9) 144 4_456 yes
C25 H25A N132 0.95 2.58 3.40(3) 145.1 4_456 yes

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoDy_3MeCN_173K
_database_code_depnum_ccdc_archive 'CCDC 2295273'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2015-02-13T11:26:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, Dy N5 O15, 3(C2 H3 N)'
_chemical_formula_sum            'C42 H33 Co Dy N14 O15'
_chemical_formula_weight         1195.25
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.6343(3)
_cell_length_b                   17.4984(4)
_cell_length_c                   21.6439(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4785.03(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9775
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      29.64

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2384

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.4864
_exptl_absorpt_correction_T_max  0.7462

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_number            68854
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.2
_diffrn_reflns_theta_max         31.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.97
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.97
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.946
_reflns_number_total             15064
_reflns_number_gt                13743
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15064
_refine_ls_number_parameters     652
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5669 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(3)
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.12043(2) 0.52605(2) 0.23157(2) 0.02358(4) Uani 1 d . .
Co1 Co 0.25476(3) 0.47569(3) -0.02116(2) 0.02117(8) Uani 1 d . .
O1 O -0.2892(2) 0.59244(15) 0.22347(14) 0.0325(6) Uani 1 d . .
O2 O -0.1578(2) 0.65978(17) 0.25539(15) 0.0406(7) Uani 1 d . .
O3 O -0.3168(3) 0.70722(19) 0.2574(2) 0.0625(11) Uani 1 d . .
O4 O 0.0430(2) 0.60196(17) 0.23405(17) 0.0412(7) Uani 1 d . .
O5 O 0.0558(3) 0.4839(2) 0.20853(15) 0.0481(8) Uani 1 d . .
O6 O 0.1976(2) 0.5491(3) 0.2300(2) 0.0718(12) Uani 1 d . .
O7 O -0.2715(2) 0.43420(17) 0.23328(19) 0.0500(8) Uani 1 d . .
O8 O -0.1172(3) 0.38935(17) 0.25297(16) 0.0474(8) Uani 1 d . .
O9 O -0.2530(3) 0.31480(18) 0.25949(17) 0.0606(10) Uani 1 d . .
O10 O -0.1433(4) 0.46754(19) 0.13065(13) 0.0653(12) Uani 1 d . .
O11 O -0.1120(3) 0.58679(16) 0.12965(13) 0.0447(7) Uani 1 d . .
O12 O -0.1231(3) 0.5254(2) 0.04295(13) 0.0619(10) Uani 1 d . .
O13 O -0.0331(2) 0.5153(2) 0.33121(13) 0.0444(8) Uani 1 d . .
O14 O -0.2000(2) 0.5278(3) 0.33500(14) 0.0584(10) Uani 1 d . .
O15 O -0.1100(3) 0.5170(2) 0.41998(12) 0.0582(10) Uani 1 d . .
N1 N -0.2565(3) 0.65537(18) 0.24596(16) 0.0357(7) Uani 1 d . .
N2 N 0.1022(3) 0.5449(2) 0.22450(16) 0.0424(9) Uani 1 d . .
N3 N -0.2153(3) 0.37783(19) 0.24900(15) 0.0366(8) Uani 1 d . .
N4 N -0.1258(3) 0.5268(2) 0.09919(13) 0.0371(7) Uani 1 d . .
N5 N -0.1137(3) 0.5204(2) 0.36396(13) 0.0345(7) Uani 1 d . .
N6 N 0.2122(2) 0.56840(17) 0.03779(13) 0.0244(6) Uani 1 d . .
N7 N 0.3921(2) 0.48635(16) 0.03534(12) 0.0236(6) Uani 1 d . .
N8 N 0.3034(2) 0.37347(17) -0.06789(13) 0.0227(6) Uani 1 d . .
N9 N 0.1998(2) 0.38845(17) 0.03981(13) 0.0241(6) Uani 1 d . .
N10 N 0.3017(2) 0.55445(17) -0.09059(14) 0.0240(6) Uani 1 d . .
N11 N 0.1185(2) 0.47743(18) -0.07961(12) 0.0257(5) Uani 1 d . .
C1 C 0.1227(3) 0.6081(2) 0.03866(17) 0.0310(7) Uani 1 d . .
H1A H 0.0689 0.5955 0.0097 0.037 Uiso 1 calc . .
C2 C 0.1043(3) 0.6676(2) 0.08047(19) 0.0347(8) Uani 1 d . .
H2A H 0.0392 0.6948 0.0798 0.042 Uiso 1 calc . .
C3 C 0.1815(3) 0.6862(2) 0.12253(19) 0.0336(8) Uani 1 d . .
H3A H 0.1696 0.7257 0.1518 0.04 Uiso 1 calc . .
C4 C 0.2779(3) 0.6466(2) 0.12213(17) 0.0285(7) Uani 1 d . .
C5 C 0.3616(3) 0.6618(2) 0.16488(19) 0.0373(9) Uani 1 d . .
H5A H 0.3543 0.7023 0.1937 0.045 Uiso 1 calc . .
C6 C 0.4511(3) 0.6191(2) 0.16486(19) 0.0365(9) Uani 1 d . .
H6A H 0.5053 0.6299 0.194 0.044 Uiso 1 calc . .
C7 C 0.4651(3) 0.5580(2) 0.12149(17) 0.0284(7) Uani 1 d . .
C8 C 0.5558(3) 0.5118(2) 0.11931(18) 0.0352(9) Uani 1 d . .
H8A H 0.6124 0.5201 0.1474 0.042 Uiso 1 calc . .
C9 C 0.5621(3) 0.4544(2) 0.07634(19) 0.0351(9) Uani 1 d . .
H9A H 0.6225 0.4221 0.075 0.042 Uiso 1 calc . .
C10 C 0.4791(3) 0.4437(2) 0.03454(17) 0.0288(7) Uani 1 d . .
H10A H 0.4852 0.4045 0.0044 0.035 Uiso 1 calc . .
C11 C 0.3844(3) 0.54268(17) 0.07838(14) 0.0230(6) Uani 1 d . .
C12 C 0.2894(3) 0.58704(19) 0.07912(15) 0.0228(6) Uani 1 d . .
C13 C 0.3495(3) 0.3666(2) -0.12255(16) 0.0295(7) Uani 1 d . .
H13A H 0.3644 0.4116 -0.1455 0.035 Uiso 1 calc . .
C14 C 0.3772(4) 0.2957(2) -0.14778(17) 0.0353(8) Uani 1 d . .
H14A H 0.4091 0.293 -0.1875 0.042 Uiso 1 calc . .
C15 C 0.3582(3) 0.2307(2) -0.11516(18) 0.0332(8) Uani 1 d . .
H15A H 0.3781 0.1824 -0.1314 0.04 Uiso 1 calc . .
C16 C 0.3086(3) 0.2359(2) -0.05695(18) 0.0273(7) Uani 1 d . .
C17 C 0.2851(3) 0.1704(2) -0.0193(2) 0.0330(8) Uani 1 d . .
H17A H 0.3057 0.121 -0.033 0.04 Uiso 1 calc . .
C18 C 0.2348(3) 0.1778(2) 0.0347(2) 0.0354(9) Uani 1 d . .
H18A H 0.2195 0.1336 0.0585 0.042 Uiso 1 calc . .
C19 C 0.2034(3) 0.2517(2) 0.05751(18) 0.0296(7) Uani 1 d . .
C20 C 0.1489(3) 0.2630(3) 0.11364(19) 0.0382(10) Uani 1 d . .
H20A H 0.1312 0.2206 0.1391 0.046 Uiso 1 calc . .
C21 C 0.1220(4) 0.3349(2) 0.13099(16) 0.0366(8) Uani 1 d . .
H21A H 0.0854 0.3431 0.1687 0.044 Uiso 1 calc . .
C22 C 0.1483(3) 0.3968(2) 0.09318(16) 0.0312(8) Uani 1 d . .
H22A H 0.1288 0.4467 0.106 0.037 Uiso 1 calc . .
C23 C 0.2277(3) 0.31666(18) 0.02232(15) 0.0222(6) Uani 1 d . .
C24 C 0.2816(3) 0.30874(19) -0.03595(15) 0.0218(6) Uani 1 d . .
C25 C 0.3896(3) 0.5953(2) -0.09379(18) 0.0307(7) Uani 1 d . .
H25A H 0.4404 0.5902 -0.0617 0.037 Uiso 1 calc . .
C26 C 0.4111(3) 0.6461(2) -0.1426(2) 0.0360(9) Uani 1 d . .
H26A H 0.474 0.6758 -0.1425 0.043 Uiso 1 calc . .
C27 C 0.3412(3) 0.6520(2) -0.18958(19) 0.0368(9) Uani 1 d . .
H27A H 0.3559 0.6851 -0.2233 0.044 Uiso 1 calc . .
C28 C 0.2465(3) 0.6092(2) -0.18862(17) 0.0310(8) Uani 1 d . .
C29 C 0.1675(4) 0.6119(3) -0.2364(2) 0.0424(9) Uani 1 d . .
H29A H 0.1788 0.6431 -0.2718 0.051 Uiso 1 calc . .
C30 C 0.0775(4) 0.5707(3) -0.2317(2) 0.0444(10) Uani 1 d . .
H30A H 0.0266 0.5731 -0.2639 0.053 Uiso 1 calc . .
C31 C 0.0574(3) 0.5236(3) -0.17938(17) 0.0347(8) Uani 1 d . .
C32 C -0.0367(3) 0.4817(3) -0.1711(2) 0.0445(10) Uani 1 d . .
H32A H -0.0902 0.4826 -0.2019 0.053 Uiso 1 calc . .
C33 C -0.0505(4) 0.4398(3) -0.1188(2) 0.0454(11) Uani 1 d . .
H33A H -0.1133 0.4109 -0.113 0.054 Uiso 1 calc . .
C34 C 0.0289(3) 0.4398(2) -0.07371(19) 0.0346(8) Uani 1 d . .
H34A H 0.0175 0.4111 -0.037 0.042 Uiso 1 calc . .
C35 C 0.1330(3) 0.5193(2) -0.13196(15) 0.0252(6) Uani 1 d . .
C36 C 0.2300(3) 0.56172(19) -0.13744(16) 0.0250(7) Uani 1 d . .
N12 N 0.5013(4) 0.2568(3) 0.0578(3) 0.0707(14) Uani 1 d . .
C37 C 0.5261(4) 0.2518(3) 0.1075(3) 0.0574(13) Uani 1 d . .
C38 C 0.5606(6) 0.2451(5) 0.1714(4) 0.095(3) Uani 1 d . .
H38A H 0.5897 0.294 0.1853 0.143 Uiso 1 calc . .
H38B H 0.6152 0.2055 0.1745 0.143 Uiso 1 calc . .
H38C H 0.5001 0.2311 0.1974 0.143 Uiso 1 calc . .
N13 N 0.0675(8) 0.8351(6) -0.0021(5) 0.083(3) Uiso 0.68 d A 1
C39 C 0.1214(7) 0.8090(5) -0.0393(4) 0.054(2) Uiso 0.68 d A 1
C40 C 0.1953(9) 0.7747(7) -0.0802(5) 0.080(3) Uiso 0.68 d A 1
H40A H 0.2521 0.7507 -0.0563 0.12 Uiso 0.68 calc A 1
H40B H 0.2253 0.8139 -0.1074 0.12 Uiso 0.68 calc A 1
H40C H 0.1594 0.7359 -0.1052 0.12 Uiso 0.68 calc A 1
N14 N -0.0191(9) 0.6662(6) -0.0901(5) 0.105(3) Uiso 0.68 d B 1
C41 C -0.1010(8) 0.6482(6) -0.0846(5) 0.070(3) Uiso 0.68 d B 1
C42 C -0.2053(8) 0.6178(7) -0.0864(5) 0.077(3) Uiso 0.68 d B 1
H42A H -0.2555 0.6564 -0.0716 0.116 Uiso 0.68 calc B 1
H42B H -0.2092 0.5725 -0.06 0.116 Uiso 0.68 calc B 1
H42C H -0.2232 0.6037 -0.129 0.116 Uiso 0.68 calc B 1
N132 N 0.101(2) 0.8477(17) 0.0097(13) 0.112(4) Uiso 0.32 d C 2
C392 C 0.150(3) 0.818(2) -0.0301(14) 0.112(4) Uiso 0.32 d C 2
C402 C 0.155(3) 0.779(2) -0.0920(14) 0.112(4) Uiso 0.32 d C 2
H40D H 0.1665 0.7239 -0.086 0.169 Uiso 0.32 calc C 2
H40E H 0.2128 0.8003 -0.1164 0.169 Uiso 0.32 calc C 2
H40F H 0.0876 0.7866 -0.1139 0.169 Uiso 0.32 calc C 2
N142 N -0.0962(19) 0.7487(15) -0.0118(12) 0.112(4) Uiso 0.32 d D 2
C412 C -0.117(3) 0.6960(16) -0.0407(13) 0.112(4) Uiso 0.32 d D 2
C422 C -0.161(3) 0.6398(18) -0.0769(16) 0.112(4) Uiso 0.32 d D 2
H42D H -0.2256 0.6589 -0.0962 0.169 Uiso 0.32 calc D 2
H42E H -0.1772 0.5953 -0.0513 0.169 Uiso 0.32 calc D 2
H42F H -0.1099 0.6252 -0.109 0.169 Uiso 0.32 calc D 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Dy1 O5 2.398(3) . ?
Dy1 O10 2.430(3) . ?
Dy1 O13 2.430(3) . ?
Dy1 O1 2.435(3) . ?
Dy1 O8 2.437(3) . ?
Dy1 O2 2.442(3) . ?
Dy1 O11 2.451(3) . ?
Dy1 O14 2.454(3) . ?
Dy1 O4 2.456(3) . ?
Dy1 O7 2.495(3) . ?
Dy1 N2 2.837(3) . ?
Dy1 N1 2.859(3) . ?
Co1 N10 2.124(3) . ?
Co1 N7 2.130(3) . ?
Co1 N6 2.133(3) . ?
Co1 N9 2.134(3) . ?
Co1 N11 2.137(3) . ?
Co1 N8 2.145(3) . ?
O1 N1 1.273(4) . ?
O2 N1 1.266(4) . ?
O3 N1 1.210(4) . ?
O4 N2 1.264(5) . ?
O5 N2 1.267(5) . ?
O6 N2 1.213(4) . ?
O7 N3 1.262(5) . ?
O8 N3 1.258(5) . ?
O9 N3 1.223(4) . ?
O10 N4 1.260(5) . ?
O11 N4 1.252(4) . ?
O12 N4 1.218(4) . ?
O13 N5 1.244(4) . ?
O14 N5 1.264(4) . ?
O15 N5 1.215(4) . ?
N6 C1 1.328(5) . ?
N6 C12 1.363(4) . ?
N7 C10 1.329(4) . ?
N7 C11 1.360(4) . ?
N8 C13 1.324(4) . ?
N8 C24 1.355(4) . ?
N9 C22 1.334(4) . ?
N9 C23 1.358(4) . ?
N10 C25 1.323(5) . ?
N10 C36 1.365(5) . ?
N11 C34 1.316(5) . ?
N11 C35 1.361(4) . ?
C1 C2 1.399(5) . ?
C1 H1A 0.95 . ?
C2 C3 1.373(6) . ?
C2 H2A 0.95 . ?
C3 C4 1.401(5) . ?
C3 H3A 0.95 . ?
C4 C12 1.406(5) . ?
C4 C5 1.429(5) . ?
C5 C6 1.355(6) . ?
C5 H5A 0.95 . ?
C6 C7 1.435(5) . ?
C6 H6A 0.95 . ?
C7 C8 1.403(5) . ?
C7 C11 1.408(5) . ?
C8 C9 1.370(6) . ?
C8 H8A 0.95 . ?
C9 C10 1.397(5) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.429(5) . ?
C13 C14 1.401(5) . ?
C13 H13A 0.95 . ?
C14 C15 1.360(6) . ?
C14 H14A 0.95 . ?
C15 C16 1.410(5) . ?
C15 H15A 0.95 . ?
C16 C24 1.396(5) . ?
C16 C17 1.437(5) . ?
C17 C18 1.337(6) . ?
C17 H17A 0.95 . ?
C18 C19 1.439(6) . ?
C18 H18A 0.95 . ?
C19 C23 1.403(5) . ?
C19 C20 1.410(6) . ?
C20 C21 1.356(6) . ?
C20 H20A 0.95 . ?
C21 C22 1.398(5) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.440(5) . ?
C25 C26 1.406(6) . ?
C25 H25A 0.95 . ?
C26 C27 1.350(6) . ?
C26 H26A 0.95 . ?
C27 C28 1.412(6) . ?
C27 H27A 0.95 . ?
C28 C36 1.400(5) . ?
C28 C29 1.438(6) . ?
C29 C30 1.350(6) . ?
C29 H29A 0.95 . ?
C30 C31 1.423(6) . ?
C30 H30A 0.95 . ?
C31 C35 1.404(5) . ?
C31 C32 1.409(6) . ?
C32 C33 1.358(7) . ?
C32 H32A 0.95 . ?
C33 C34 1.400(6) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.438(5) . ?
N12 C37 1.124(8) . ?
C37 C38 1.454(10) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
N13 C39 1.150(11) . ?
C39 C40 1.419(12) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
N14 C41 1.088(12) . ?
C41 C42 1.422(13) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
N132 C392 1.18(2) . ?
C392 C402 1.51(2) . ?
C402 H40D 0.98 . ?
C402 H40E 0.98 . ?
C402 H40F 0.98 . ?
N142 C412 1.15(2) . ?
C412 C422 1.37(2) . ?
C422 H42D 0.98 . ?
C422 H42E 0.98 . ?
C422 H42F 0.98 . ?

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
O5 Dy1 O10 78.09(14) . . ?
O5 Dy1 O13 74.88(11) . . ?
O10 Dy1 O13 145.02(13) . . ?
O5 Dy1 O1 160.93(11) . . ?
O10 Dy1 O1 91.85(13) . . ?
O13 Dy1 O1 119.90(10) . . ?
O5 Dy1 O8 73.85(12) . . ?
O10 Dy1 O8 76.07(11) . . ?
O13 Dy1 O8 75.39(12) . . ?
O1 Dy1 O8 119.78(10) . . ?
O5 Dy1 O2 121.21(11) . . ?
O10 Dy1 O2 124.80(12) . . ?
O13 Dy1 O2 88.53(12) . . ?
O1 Dy1 O2 52.33(9) . . ?
O8 Dy1 O2 154.64(11) . . ?
O5 Dy1 O11 84.59(12) . . ?
O10 Dy1 O11 51.60(10) . . ?
O13 Dy1 O11 144.35(11) . . ?
O1 Dy1 O11 76.50(11) . . ?
O8 Dy1 O11 126.59(10) . . ?
O2 Dy1 O11 77.46(11) . . ?
O5 Dy1 O14 125.02(11) . . ?
O10 Dy1 O14 140.97(15) . . ?
O13 Dy1 O14 51.48(10) . . ?
O1 Dy1 O14 72.60(10) . . ?
O8 Dy1 O14 81.13(14) . . ?
O2 Dy1 O14 73.51(14) . . ?
O11 Dy1 O14 146.45(12) . . ?
O5 Dy1 O4 52.43(12) . . ?
O10 Dy1 O4 110.33(13) . . ?
O13 Dy1 O4 68.94(11) . . ?
O1 Dy1 O4 118.68(9) . . ?
O8 Dy1 O4 120.85(11) . . ?
O2 Dy1 O4 68.87(10) . . ?
O11 Dy1 O4 75.43(12) . . ?
O14 Dy1 O4 108.52(13) . . ?
O5 Dy1 O7 120.99(11) . . ?
O10 Dy1 O7 69.58(14) . . ?
O13 Dy1 O7 106.51(12) . . ?
O1 Dy1 O7 68.81(10) . . ?
O8 Dy1 O7 51.51(11) . . ?
O2 Dy1 O7 117.80(10) . . ?
O11 Dy1 O7 109.03(12) . . ?
O14 Dy1 O7 71.42(14) . . ?
O4 Dy1 O7 172.35(10) . . ?
O5 Dy1 N2 26.35(11) . . ?
O10 Dy1 N2 96.80(14) . . ?
O13 Dy1 N2 66.83(10) . . ?
O1 Dy1 N2 144.01(10) . . ?
O8 Dy1 N2 96.21(12) . . ?
O2 Dy1 N2 95.24(11) . . ?
O11 Dy1 N2 81.82(12) . . ?
O14 Dy1 N2 116.99(10) . . ?
O4 Dy1 N2 26.40(11) . . ?
O7 Dy1 N2 146.55(11) . . ?
O5 Dy1 N1 145.55(11) . . ?
O10 Dy1 N1 111.11(13) . . ?
O13 Dy1 N1 103.74(11) . . ?
O1 Dy1 N1 26.30(9) . . ?
O8 Dy1 N1 140.02(11) . . ?
O2 Dy1 N1 26.16(9) . . ?
O11 Dy1 N1 77.36(11) . . ?
O14 Dy1 N1 69.16(12) . . ?
O4 Dy1 N1 94.31(10) . . ?
O7 Dy1 N1 92.77(10) . . ?
N2 Dy1 N1 120.66(11) . . ?
N10 Co1 N7 97.01(11) . . ?
N10 Co1 N6 90.00(11) . . ?
N7 Co1 N6 78.17(11) . . ?
N10 Co1 N9 173.10(11) . . ?
N7 Co1 N9 88.43(11) . . ?
N6 Co1 N9 95.29(11) . . ?
N10 Co1 N11 78.28(11) . . ?
N7 Co1 N11 174.06(11) . . ?
N6 Co1 N11 98.08(12) . . ?
N9 Co1 N11 96.56(12) . . ?
N10 Co1 N8 97.33(11) . . ?
N7 Co1 N8 96.35(11) . . ?
N6 Co1 N8 171.37(11) . . ?
N9 Co1 N8 77.77(11) . . ?
N11 Co1 N8 87.90(11) . . ?
N1 O1 Dy1 95.8(2) . . ?
N1 O2 Dy1 95.6(2) . . ?
N2 O4 Dy1 93.9(2) . . ?
N2 O5 Dy1 96.5(2) . . ?
N3 O7 Dy1 94.4(2) . . ?
N3 O8 Dy1 97.3(2) . . ?
N4 O10 Dy1 96.8(2) . . ?
N4 O11 Dy1 96.0(2) . . ?
N5 O13 Dy1 97.4(2) . . ?
N5 O14 Dy1 95.6(2) . . ?
O3 N1 O2 122.8(4) . . ?
O3 N1 O1 121.5(4) . . ?
O2 N1 O1 115.7(3) . . ?
O3 N1 Dy1 173.8(3) . . ?
O2 N1 Dy1 58.22(18) . . ?
O1 N1 Dy1 57.91(17) . . ?
O6 N2 O4 121.7(4) . . ?
O6 N2 O5 122.5(4) . . ?
O4 N2 O5 115.9(3) . . ?
O6 N2 Dy1 170.6(3) . . ?
O4 N2 Dy1 59.74(18) . . ?
O5 N2 Dy1 57.13(18) . . ?
O9 N3 O8 121.1(4) . . ?
O9 N3 O7 122.4(4) . . ?
O8 N3 O7 116.6(3) . . ?
O9 N3 Dy1 176.5(3) . . ?
O8 N3 Dy1 57.00(19) . . ?
O7 N3 Dy1 59.69(19) . . ?
O12 N4 O11 122.7(4) . . ?
O12 N4 O10 121.9(4) . . ?
O11 N4 O10 115.5(3) . . ?
O12 N4 Dy1 176.7(3) . . ?
O11 N4 Dy1 58.27(17) . . ?
O10 N4 Dy1 57.33(17) . . ?
O15 N5 O13 122.3(4) . . ?
O15 N5 O14 122.2(4) . . ?
O13 N5 O14 115.5(3) . . ?
O15 N5 Dy1 179.0(3) . . ?
O13 N5 Dy1 57.14(17) . . ?
O14 N5 Dy1 58.37(18) . . ?
C1 N6 C12 118.4(3) . . ?
C1 N6 Co1 128.4(2) . . ?
C12 N6 Co1 113.2(2) . . ?
C10 N7 C11 118.3(3) . . ?
C10 N7 Co1 128.1(2) . . ?
C11 N7 Co1 113.5(2) . . ?
C13 N8 C24 118.0(3) . . ?
C13 N8 Co1 128.5(2) . . ?
C24 N8 Co1 113.5(2) . . ?
C22 N9 C23 117.9(3) . . ?
C22 N9 Co1 128.0(3) . . ?
C23 N9 Co1 113.9(2) . . ?
C25 N10 C36 117.9(3) . . ?
C25 N10 Co1 128.5(3) . . ?
C36 N10 Co1 113.6(2) . . ?
C34 N11 C35 117.8(3) . . ?
C34 N11 Co1 128.9(3) . . ?
C35 N11 Co1 113.1(2) . . ?
N6 C1 C2 122.7(4) . . ?
N6 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C12 117.4(3) . . ?
C3 C4 C5 123.2(3) . . ?
C12 C4 C5 119.3(3) . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 121.0(4) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C8 C7 C11 117.4(3) . . ?
C8 C7 C6 123.6(3) . . ?
C11 C7 C6 119.1(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
N7 C10 C9 122.5(3) . . ?
N7 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
N7 C11 C7 122.7(3) . . ?
N7 C11 C12 117.4(3) . . ?
C7 C11 C12 119.8(3) . . ?
N6 C12 C4 122.6(3) . . ?
N6 C12 C11 117.6(3) . . ?
C4 C12 C11 119.8(3) . . ?
N8 C13 C14 122.6(3) . . ?
N8 C13 H13A 118.7 . . ?
C14 C13 H13A 118.7 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C24 C16 C15 117.2(3) . . ?
C24 C16 C17 119.6(3) . . ?
C15 C16 C17 123.2(3) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C23 C19 C20 117.4(4) . . ?
C23 C19 C18 118.8(3) . . ?
C20 C19 C18 123.8(4) . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
N9 C22 C21 122.6(4) . . ?
N9 C22 H22A 118.7 . . ?
C21 C22 H22A 118.7 . . ?
N9 C23 C19 122.8(3) . . ?
N9 C23 C24 117.1(3) . . ?
C19 C23 C24 120.1(3) . . ?
N8 C24 C16 123.2(3) . . ?
N8 C24 C23 117.5(3) . . ?
C16 C24 C23 119.2(3) . . ?
N10 C25 C26 122.9(4) . . ?
N10 C25 H25A 118.6 . . ?
C26 C25 H25A 118.6 . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C36 C28 C27 116.9(4) . . ?
C36 C28 C29 119.1(4) . . ?
C27 C28 C29 124.1(4) . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C31 121.3(4) . . ?
C29 C30 H30A 119.3 . . ?
C31 C30 H30A 119.3 . . ?
C35 C31 C32 116.9(4) . . ?
C35 C31 C30 119.5(4) . . ?
C32 C31 C30 123.6(4) . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C32 C33 C34 119.3(4) . . ?
C32 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
N11 C34 C33 123.2(4) . . ?
N11 C34 H34A 118.4 . . ?
C33 C34 H34A 118.4 . . ?
N11 C35 C31 123.1(3) . . ?
N11 C35 C36 117.5(3) . . ?
C31 C35 C36 119.4(3) . . ?
N10 C36 C28 123.0(3) . . ?
N10 C36 C35 117.1(3) . . ?
C28 C36 C35 119.9(3) . . ?
N12 C37 C38 178.8(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N13 C39 C40 174.1(11) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N14 C41 C42 170.7(13) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N132 C392 C402 151(4) . . ?
C392 C402 H40D 109.5 . . ?
C392 C402 H40E 109.5 . . ?
H40D C402 H40E 109.5 . . ?
C392 C402 H40F 109.5 . . ?
H40D C402 H40F 109.5 . . ?
H40E C402 H40F 109.5 . . ?
N142 C412 C422 169(4) . . ?
C412 C422 H42D 109.5 . . ?
C412 C422 H42E 109.5 . . ?
H42D C422 H42E 109.5 . . ?
C412 C422 H42F 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13A O13 0.95 2.54 3.263(5) 133.5 2_564
C14 H14A O4 0.95 2.57 3.281(5) 131.3 2_564
C21 H21A O5 0.95 2.64 3.212(5) 119.5 .
C22 H22A O5 0.95 2.49 3.150(5) 126.7 .
C25 H25A N13 0.95 2.49 3.292(11) 142.4 4_565
C25 H25A N132 0.95 2.56 3.38(3) 144.7 4_565

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NiLaPhen_400K
_database_code_depnum_ccdc_archive 'CCDC 2295278'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2023-09-09T14:41:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 N6 Ni, C12 H8 La N7 O15'
_chemical_formula_sum            'C48 H32 La N13 Ni O15'
_chemical_formula_weight         1228.48
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.660(2)
_cell_length_b                   17.879(4)
_cell_length_c                   22.640(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5124.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    400(2)
_cell_measurement_reflns_used    2891
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      18.36

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             2464

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.271
_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_absorpt_correction_T_min  0.5761
_exptl_absorpt_correction_T_max  0.7441
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.862

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      400(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1253
_diffrn_reflns_av_unetI/netI     0.1607
_diffrn_reflns_number            26141
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.129
_diffrn_reflns_theta_max         25.443
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.927
_reflns_Friedel_fraction_full    0.933
_reflns_Friedel_fraction_max     0.918
_reflns_Friedel_coverage         0.791
_reflns_number_total             8797
_reflns_number_gt                4048
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8797
_refine_ls_number_parameters     703
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   0.735
_refine_ls_restrained_S_all      0.74
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1297 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(15)
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.056

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
La La -0.2871 2.4523 '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'
Ni Ni 0.3393 1.1124 '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_
_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
La1 La 0.37149(7) 0.48854(5) 0.47955(4) 0.0710(3) Uani 1 1 d . . . . .
O1 O 0.3099(9) 0.4288(6) 0.3784(5) 0.088(3) Uani 1 1 d . U . . .
O2 O 0.4585(9) 0.4860(7) 0.3699(5) 0.097(3) Uani 1 1 d . U . . .
O3 O 0.3846(12) 0.4394(8) 0.2936(5) 0.132(5) Uani 1 1 d . U . . .
O4 O 0.4738(10) 0.3640(7) 0.4565(5) 0.100(4) Uani 1 1 d . U . . .
O5 O 0.3179(10) 0.3425(6) 0.4880(5) 0.099(3) Uani 1 1 d . U . . .
O6 O 0.4284(13) 0.2511(7) 0.4777(7) 0.150(5) Uani 1 1 d . U . . .
O7 O 0.4441(11) 0.4142(7) 0.5781(5) 0.099(4) Uani 1 1 d . U . . .
O8 O 0.2836(9) 0.4516(7) 0.5802(5) 0.096(3) Uani 1 1 d . U . . .
O9 O 0.3460(13) 0.3836(8) 0.6515(6) 0.139(5) Uani 1 1 d . U . . .
O10 O 0.4349(11) 0.5759(8) 0.5734(6) 0.108(4) Uani 1 1 d . U . . .
O11 O 0.2984(9) 0.6143(6) 0.5263(6) 0.099(3) Uani 1 1 d . U . . .
O12 O 0.3603(14) 0.6812(9) 0.5960(7) 0.164(6) Uani 1 1 d . U . . .
O13 O 0.5746(9) 0.5020(8) 0.4826(6) 0.113(4) Uani 1 1 d . U . . .
O14 O 0.5079(11) 0.6062(7) 0.4566(5) 0.103(4) Uani 1 1 d . U . . .
O15 O 0.6760(12) 0.5958(10) 0.4679(6) 0.153(6) Uani 1 1 d . U . . .
N9 N 0.3840(14) 0.4503(8) 0.3473(7) 0.094(4) Uani 1 1 d . U . . .
N10 N 0.4097(14) 0.3180(9) 0.4740(7) 0.097(4) Uani 1 1 d . U . . .
N11 N 0.3597(15) 0.4169(8) 0.6041(7) 0.094(4) Uani 1 1 d . U . . .
N12 N 0.3666(15) 0.6242(9) 0.5681(7) 0.097(4) Uani 1 1 d . U . . .
N13 N 0.5851(14) 0.5668(10) 0.4698(7) 0.104(5) Uani 1 1 d . U . . .
N7 N 0.2677(12) 0.5828(8) 0.3986(6) 0.094(4) Uani 1 1 d . U . . .
N8 N 0.1539(10) 0.4886(8) 0.4702(6) 0.091(4) Uani 1 1 d . U . . .
C37 C 0.3238(19) 0.6241(12) 0.3613(9) 0.122(7) Uani 1 1 d . U . . .
H37A H 0.396775 0.62699 0.365607 0.146 Uiso 1 1 calc R U . . .
C38 C 0.272(2) 0.6655(12) 0.3131(10) 0.141(8) Uani 1 1 d . U . . .
H38A H 0.30926 0.690612 0.284031 0.17 Uiso 1 1 calc R U . . .
C39 C 0.167(2) 0.6642(13) 0.3142(10) 0.133(8) Uani 1 1 d . U . . .
H39A H 0.131327 0.690984 0.285072 0.16 Uiso 1 1 calc R U . . .
C40 C 0.108(2) 0.6282(12) 0.3532(10) 0.121(7) Uani 1 1 d . U . . .
C41 C -0.005(2) 0.6280(14) 0.3532(11) 0.138(8) Uani 1 1 d . U . . .
H41A H -0.041183 0.655888 0.324991 0.166 Uiso 1 1 calc R U . . .
C42 C -0.060(2) 0.5889(15) 0.3925(11) 0.150(9) Uani 1 1 d . U . . .
H42A H -0.132635 0.59499 0.393624 0.18 Uiso 1 1 calc R U . . .
C43 C -0.0133(17) 0.5392(12) 0.4323(10) 0.113(6) Uani 1 1 d . U . . .
C44 C -0.0610(19) 0.4940(14) 0.4705(10) 0.137(7) Uani 1 1 d . U . . .
H44A H -0.134119 0.498227 0.472551 0.164 Uiso 1 1 calc R U . . .
C45 C -0.0172(17) 0.4430(12) 0.5066(9) 0.125(7) Uani 1 1 d . U . . .
H45A H -0.056212 0.411027 0.530538 0.15 Uiso 1 1 calc R U . . .
C46 C 0.0962(16) 0.4430(11) 0.5043(8) 0.111(6) Uani 1 1 d . U . . .
H46A H 0.13208 0.409065 0.528051 0.133 Uiso 1 1 calc R U . . .
C47 C 0.1039(14) 0.5359(10) 0.4360(8) 0.092(5) Uani 1 1 d . U . . .
C48 C 0.1600(16) 0.5820(10) 0.3955(8) 0.097(5) Uani 1 1 d . U . . .
Ni1 Ni 0.75812(15) 0.52752(11) 0.70356(8) 0.0729(6) Uani 1 1 d . . . . .
N1 N 0.7293(9) 0.4434(7) 0.6429(5) 0.070(3) Uani 1 1 d . U . . .
N2 N 0.7898(10) 0.4312(7) 0.7547(5) 0.075(3) Uani 1 1 d . U . . .
N3 N 0.6059(10) 0.5376(7) 0.7356(5) 0.078(3) Uani 1 1 d . U . . .
N4 N 0.7804(11) 0.6035(7) 0.7730(6) 0.085(4) Uani 1 1 d . U . . .
N5 N 0.9122(10) 0.5376(7) 0.6733(6) 0.076(3) Uani 1 1 d . U . . .
N6 N 0.7385(12) 0.6124(7) 0.6418(6) 0.084(4) Uani 1 1 d . U . . .
C1 C 0.7005(13) 0.4480(9) 0.5871(7) 0.085(5) Uani 1 1 d . U . . .
H1A H 0.686036 0.495032 0.571593 0.102 Uiso 1 1 calc R U . . .
C2 C 0.6905(14) 0.3852(11) 0.5496(8) 0.099(5) Uani 1 1 d . U . . .
H2A H 0.671178 0.390809 0.510201 0.119 Uiso 1 1 calc R U . . .
C3 C 0.7094(15) 0.3177(11) 0.5722(8) 0.105(6) Uani 1 1 d . U . . .
H3A H 0.700814 0.275784 0.548365 0.126 Uiso 1 1 calc R U . . .
C4 C 0.7413(14) 0.3086(10) 0.6294(8) 0.092(5) Uani 1 1 d . U . . .
C5 C 0.7639(18) 0.2370(11) 0.6553(10) 0.131(7) Uani 1 1 d . U . . .
H5A H 0.758914 0.194238 0.632057 0.157 Uiso 1 1 calc R U . . .
C6 C 0.7911(18) 0.2305(12) 0.7104(10) 0.125(7) Uani 1 1 d . U . . .
H6A H 0.804194 0.183364 0.726081 0.15 Uiso 1 1 calc R U . . .
C7 C 0.8011(16) 0.2949(11) 0.7471(8) 0.107(6) Uani 1 1 d . U . . .
C8 C 0.8301(19) 0.2923(14) 0.8067(10) 0.141(8) Uani 1 1 d . U . . .
H8A H 0.840941 0.24658 0.825225 0.17 Uiso 1 1 calc R U . . .
C9 C 0.8421(18) 0.3557(14) 0.8365(10) 0.130(8) Uani 1 1 d . U . . .
H9A H 0.864826 0.354249 0.875546 0.156 Uiso 1 1 calc R U . . .
C10 C 0.8211(15) 0.4241(12) 0.8100(9) 0.110(6) Uani 1 1 d . U . . .
H10A H 0.829593 0.467221 0.832416 0.132 Uiso 1 1 calc R U . . .
C11 C 0.7784(13) 0.3665(10) 0.7236(7) 0.082(5) Uani 1 1 d . U . . .
C12 C 0.7479(13) 0.3724(9) 0.6637(7) 0.079(4) Uani 1 1 d . U . . .
C13 C 0.5183(13) 0.5034(11) 0.7169(7) 0.096(5) Uani 1 1 d . U . . .
H13A H 0.523685 0.469623 0.685786 0.116 Uiso 1 1 calc R U . . .
C14 C 0.4191(14) 0.5158(11) 0.7417(8) 0.109(5) Uani 1 1 d . U . . .
H14A H 0.359648 0.491338 0.727224 0.131 Uiso 1 1 calc R U . . .
C15 C 0.4113(17) 0.5637(12) 0.7869(10) 0.122(7) Uani 1 1 d . U . . .
H15A H 0.345216 0.57209 0.803585 0.146 Uiso 1 1 calc R U . . .
C16 C 0.4960(18) 0.6005(11) 0.8094(8) 0.106(6) Uani 1 1 d . U . . .
C17 C 0.500(2) 0.6515(12) 0.8594(10) 0.130(7) Uani 1 1 d . U . . .
H17A H 0.438542 0.660621 0.88066 0.156 Uiso 1 1 calc R U . . .
C18 C 0.584(2) 0.6837(14) 0.8748(10) 0.140(8) Uani 1 1 d . U . . .
H18A H 0.579701 0.718842 0.90503 0.167 Uiso 1 1 calc R U . . .
C19 C 0.686(2) 0.6710(12) 0.8501(9) 0.117(6) Uani 1 1 d . U . . .
C20 C 0.783(2) 0.7032(12) 0.8660(9) 0.127(7) Uani 1 1 d . U . . .
H20A H 0.785175 0.73758 0.896847 0.152 Uiso 1 1 calc R U . . .
C21 C 0.871(2) 0.6866(12) 0.8393(9) 0.138(7) Uani 1 1 d . U . . .
H21A H 0.93389 0.708565 0.851685 0.166 Uiso 1 1 calc R U . . .
C22 C 0.8723(19) 0.6354(10) 0.7916(8) 0.118(6) Uani 1 1 d . U . . .
H22A H 0.935654 0.623581 0.773028 0.142 Uiso 1 1 calc R U . . .
C23 C 0.6914(16) 0.6206(9) 0.8014(7) 0.087(5) Uani 1 1 d . U . . .
C24 C 0.5983(12) 0.5850(9) 0.7815(7) 0.074(4) Uani 1 1 d . U . . .
C25 C 0.9967(14) 0.4994(11) 0.6872(7) 0.097(5) Uani 1 1 d . U . . .
H25A H 0.988973 0.461635 0.715099 0.116 Uiso 1 1 calc R U . . .
C26 C 1.0963(14) 0.5103(12) 0.6640(8) 0.110(5) Uani 1 1 d . U . . .
H26A H 1.153834 0.4808 0.67442 0.132 Uiso 1 1 calc R U . . .
C27 C 1.1035(16) 0.5670(11) 0.6249(8) 0.106(6) Uani 1 1 d . U . . .
H27A H 1.169979 0.576642 0.609186 0.127 Uiso 1 1 calc R U . . .
C28 C 1.0225(18) 0.6115(11) 0.6064(8) 0.103(6) Uani 1 1 d . U . . .
C29 C 1.0256(19) 0.6687(12) 0.5660(9) 0.122(7) Uani 1 1 d . U . . .
H29A H 1.091116 0.681548 0.550361 0.146 Uiso 1 1 calc R U . . .
C30 C 0.944(2) 0.7060(12) 0.5479(9) 0.126(7) Uani 1 1 d . U . . .
H30A H 0.951371 0.743688 0.519894 0.151 Uiso 1 1 calc R U . . .
C31 C 0.6500(16) 0.6483(9) 0.6252(8) 0.096(5) Uani 1 1 d . U . . .
H31A H 0.586275 0.636066 0.643147 0.115 Uiso 1 1 calc R U . . .
C32 C 0.6514(17) 0.7033(11) 0.5819(8) 0.115(6) Uani 1 1 d . U . . .
H32A H 0.588772 0.725961 0.570077 0.138 Uiso 1 1 calc R U . . .
C33 C 0.7434(19) 0.7235(10) 0.5571(9) 0.116(6) Uani 1 1 d . U . . .
H33A H 0.744168 0.761737 0.529185 0.14 Uiso 1 1 calc R U . . .
C34 C 0.8382(14) 0.6881(10) 0.5725(8) 0.094(5) Uani 1 1 d . U . . .
C35 C 0.8331(14) 0.6309(9) 0.6155(7) 0.079(4) Uani 1 1 d . U . . .
C36 C 0.9236(13) 0.5917(9) 0.6327(7) 0.076(4) Uani 1 1 d . U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 O13 2.583(11) . ?
La1 O8 2.620(10) . ?
La1 O4 2.628(12) . ?
La1 O1 2.644(11) . ?
La1 O11 2.651(11) . ?
La1 O5 2.704(10) . ?
La1 O2 2.717(10) . ?
La1 O7 2.755(12) . ?
La1 O10 2.757(13) . ?
La1 N8 2.763(12) . ?
La1 O14 2.771(12) . ?
La1 N7 2.815(14) . ?
O1 N9 1.236(17) . ?
O2 N9 1.249(17) . ?
O3 N9 1.231(16) . ?
O4 N10 1.221(17) . ?
O5 N10 1.281(17) . ?
O6 N10 1.223(16) . ?
O7 N11 1.221(17) . ?
O8 N11 1.269(17) . ?
O9 N11 1.239(16) . ?
O10 N12 1.229(19) . ?
O11 N12 1.293(18) . ?
O12 N12 1.201(17) . ?
O13 N13 1.201(17) . ?
O14 N13 1.240(18) . ?
O15 N13 1.264(17) . ?
N7 C37 1.33(2) . ?
N7 C48 1.37(2) . ?
N8 C47 1.31(2) . ?
N8 C46 1.339(19) . ?
C37 C38 1.47(3) . ?
C37 H37A 0.93 . ?
C38 C39 1.33(3) . ?
C38 H38A 0.93 . ?
C39 C40 1.32(3) . ?
C39 H39A 0.93 . ?
C40 C48 1.42(3) . ?
C40 C41 1.44(3) . ?
C41 C42 1.32(3) . ?
C41 H41A 0.93 . ?
C42 C43 1.40(3) . ?
C42 H42A 0.93 . ?
C43 C44 1.33(3) . ?
C43 C47 1.49(3) . ?
C44 C45 1.34(3) . ?
C44 H44A 0.93 . ?
C45 C46 1.44(2) . ?
C45 H45A 0.93 . ?
C46 H46A 0.93 . ?
C47 C48 1.42(2) . ?
Ni1 N3 2.067(12) . ?
Ni1 N1 2.070(11) . ?
Ni1 N5 2.075(13) . ?
Ni1 N6 2.078(13) . ?
Ni1 N4 2.096(12) . ?
Ni1 N2 2.113(13) . ?
N1 C1 1.316(17) . ?
N1 C12 1.374(18) . ?
N2 C10 1.32(2) . ?
N2 C11 1.360(19) . ?
N3 C13 1.336(18) . ?
N3 C24 1.345(17) . ?
N4 C23 1.33(2) . ?
N4 C22 1.36(2) . ?
N5 C25 1.308(19) . ?
N5 C36 1.343(19) . ?
N6 C31 1.35(2) . ?
N6 C35 1.378(19) . ?
C1 C2 1.41(2) . ?
C1 H1A 0.93 . ?
C2 C3 1.33(2) . ?
C2 H2A 0.93 . ?
C3 C4 1.37(2) . ?
C3 H3A 0.93 . ?
C4 C12 1.38(2) . ?
C4 C5 1.44(2) . ?
C5 C6 1.30(2) . ?
C5 H5A 0.93 . ?
C6 C7 1.43(3) . ?
C6 H6A 0.93 . ?
C7 C8 1.40(2) . ?
C7 C11 1.42(2) . ?
C8 C9 1.33(3) . ?
C8 H8A 0.93 . ?
C9 C10 1.39(3) . ?
C9 H9A 0.93 . ?
C10 H10A 0.93 . ?
C11 C12 1.42(2) . ?
C13 C14 1.39(2) . ?
C13 H13A 0.93 . ?
C14 C15 1.34(2) . ?
C14 H14A 0.93 . ?
C15 C16 1.36(3) . ?
C15 H15A 0.93 . ?
C16 C17 1.45(3) . ?
C16 C24 1.47(2) . ?
C17 C18 1.26(3) . ?
C17 H17A 0.93 . ?
C18 C19 1.42(3) . ?
C18 H18A 0.93 . ?
C19 C20 1.41(3) . ?
C19 C23 1.43(2) . ?
C20 C21 1.30(3) . ?
C20 H20A 0.93 . ?
C21 C22 1.42(2) . ?
C21 H21A 0.93 . ?
C22 H22A 0.93 . ?
C23 C24 1.41(2) . ?
C25 C26 1.38(2) . ?
C25 H25A 0.93 . ?
C26 C27 1.35(2) . ?
C26 H26A 0.93 . ?
C27 C28 1.37(2) . ?
C27 H27A 0.93 . ?
C28 C29 1.37(3) . ?
C28 C36 1.43(2) . ?
C29 C30 1.30(3) . ?
C29 H29A 0.93 . ?
C30 C34 1.48(3) . ?
C30 H30A 0.93 . ?
C31 C32 1.39(2) . ?
C31 H31A 0.93 . ?
C32 C33 1.34(3) . ?
C32 H32A 0.93 . ?
C33 C34 1.40(2) . ?
C33 H33A 0.93 . ?
C34 C35 1.41(2) . ?
C35 C36 1.40(2) . ?

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 La1 O8 115.0(4) . . ?
O13 La1 O4 66.0(4) . . ?
O8 La1 O4 99.7(4) . . ?
O13 La1 O1 110.8(4) . . ?
O8 La1 O1 121.7(3) . . ?
O4 La1 O1 68.4(4) . . ?
O13 La1 O11 104.9(4) . . ?
O8 La1 O11 73.6(4) . . ?
O4 La1 O11 165.8(4) . . ?
O1 La1 O11 125.8(4) . . ?
O13 La1 O5 109.7(4) . . ?
O8 La1 O5 65.7(4) . . ?
O4 La1 O5 47.1(4) . . ?
O1 La1 O5 66.2(3) . . ?
O11 La1 O5 134.7(4) . . ?
O13 La1 O2 67.8(4) . . ?
O8 La1 O2 164.3(4) . . ?
O4 La1 O2 66.7(4) . . ?
O1 La1 O2 47.3(3) . . ?
O11 La1 O2 121.3(4) . . ?
O5 La1 O2 98.6(4) . . ?
O13 La1 O7 72.0(4) . . ?
O8 La1 O7 46.8(3) . . ?
O4 La1 O7 65.6(4) . . ?
O1 La1 O7 127.2(4) . . ?
O11 La1 O7 101.7(4) . . ?
O5 La1 O7 64.0(4) . . ?
O2 La1 O7 126.6(4) . . ?
O13 La1 O10 68.7(4) . . ?
O8 La1 O10 66.2(4) . . ?
O4 La1 O10 119.3(4) . . ?
O1 La1 O10 169.2(4) . . ?
O11 La1 O10 46.7(4) . . ?
O5 La1 O10 124.5(4) . . ?
O2 La1 O10 126.6(4) . . ?
O7 La1 O10 63.4(4) . . ?
O13 La1 N8 173.9(4) . . ?
O8 La1 N8 69.1(4) . . ?
O4 La1 N8 118.5(4) . . ?
O1 La1 N8 68.9(4) . . ?
O11 La1 N8 71.5(4) . . ?
O5 La1 N8 75.9(4) . . ?
O2 La1 N8 109.5(4) . . ?
O7 La1 N8 113.3(4) . . ?
O10 La1 N8 110.5(4) . . ?
O13 La1 O14 46.7(4) . . ?
O8 La1 O14 128.2(3) . . ?
O4 La1 O14 107.4(4) . . ?
O1 La1 O14 109.2(3) . . ?
O11 La1 O14 69.4(4) . . ?
O5 La1 O14 154.5(4) . . ?
O2 La1 O14 65.7(4) . . ?
O7 La1 O14 108.0(4) . . ?
O10 La1 O14 62.1(4) . . ?
N8 La1 O14 127.4(4) . . ?
O13 La1 N7 115.2(4) . . ?
O8 La1 N7 121.2(4) . . ?
O4 La1 N7 127.5(4) . . ?
O1 La1 N7 62.7(4) . . ?
O11 La1 N7 65.7(4) . . ?
O5 La1 N7 120.5(4) . . ?
O2 La1 N7 66.7(4) . . ?
O7 La1 N7 166.3(4) . . ?
O10 La1 N7 107.4(4) . . ?
N8 La1 N7 58.9(4) . . ?
O14 La1 N7 73.4(4) . . ?
N9 O1 La1 98.3(10) . . ?
N9 O2 La1 94.4(10) . . ?
N10 O4 La1 100.3(11) . . ?
N10 O5 La1 94.9(10) . . ?
N11 O7 La1 94.6(10) . . ?
N11 O8 La1 99.9(10) . . ?
N12 O10 La1 96.7(11) . . ?
N12 O11 La1 100.1(10) . . ?
N13 O13 La1 101.1(11) . . ?
N13 O14 La1 90.8(11) . . ?
O3 N9 O1 121.2(17) . . ?
O3 N9 O2 118.8(17) . . ?
O1 N9 O2 119.9(15) . . ?
O4 N10 O6 123.5(19) . . ?
O4 N10 O5 116.8(16) . . ?
O6 N10 O5 119.6(17) . . ?
O7 N11 O9 121.5(18) . . ?
O7 N11 O8 118.5(15) . . ?
O9 N11 O8 119.9(18) . . ?
O12 N12 O10 126(2) . . ?
O12 N12 O11 117(2) . . ?
O10 N12 O11 116.4(15) . . ?
O13 N13 O14 121.2(17) . . ?
O13 N13 O15 120.3(18) . . ?
O14 N13 O15 118.4(19) . . ?
O13 N13 La1 56.1(9) . . ?
O14 N13 La1 65.2(10) . . ?
O15 N13 La1 176.2(15) . . ?
C37 N7 C48 120.5(18) . . ?
C37 N7 La1 119.8(14) . . ?
C48 N7 La1 119.6(12) . . ?
C47 N8 C46 118.1(17) . . ?
C47 N8 La1 121.9(12) . . ?
C46 N8 La1 119.9(12) . . ?
N7 C37 C38 121(2) . . ?
N7 C37 H37A 119.7 . . ?
C38 C37 H37A 119.7 . . ?
C39 C38 C37 115(2) . . ?
C39 C38 H38A 122.4 . . ?
C37 C38 H38A 122.4 . . ?
C40 C39 C38 126(3) . . ?
C40 C39 H39A 117.2 . . ?
C38 C39 H39A 117.2 . . ?
C39 C40 C48 118(2) . . ?
C39 C40 C41 124(2) . . ?
C48 C40 C41 117(2) . . ?
C42 C41 C40 121(2) . . ?
C42 C41 H41A 119.3 . . ?
C40 C41 H41A 119.3 . . ?
C41 C42 C43 123(3) . . ?
C41 C42 H42A 118.3 . . ?
C43 C42 H42A 118.3 . . ?
C44 C43 C42 128(3) . . ?
C44 C43 C47 113(2) . . ?
C42 C43 C47 119(2) . . ?
C43 C44 C45 128(3) . . ?
C43 C44 H44A 115.8 . . ?
C45 C44 H44A 115.8 . . ?
C44 C45 C46 113(2) . . ?
C44 C45 H45A 123.5 . . ?
C46 C45 H45A 123.5 . . ?
N8 C46 C45 124.5(19) . . ?
N8 C46 H46A 117.8 . . ?
C45 C46 H46A 117.8 . . ?
N8 C47 C48 120.9(18) . . ?
N8 C47 C43 122.8(18) . . ?
C48 C47 C43 116.0(19) . . ?
N7 C48 C47 118.1(17) . . ?
N7 C48 C40 119(2) . . ?
C47 C48 C40 123(2) . . ?
N3 Ni1 N1 97.6(5) . . ?
N3 Ni1 N5 170.0(5) . . ?
N1 Ni1 N5 90.5(5) . . ?
N3 Ni1 N6 93.5(5) . . ?
N1 Ni1 N6 93.6(5) . . ?
N5 Ni1 N6 80.0(6) . . ?
N3 Ni1 N4 78.8(5) . . ?
N1 Ni1 N4 172.9(5) . . ?
N5 Ni1 N4 93.7(5) . . ?
N6 Ni1 N4 92.7(5) . . ?
N3 Ni1 N2 93.2(5) . . ?
N1 Ni1 N2 78.7(5) . . ?
N5 Ni1 N2 94.2(5) . . ?
N6 Ni1 N2 170.4(5) . . ?
N4 Ni1 N2 95.3(5) . . ?
C1 N1 C12 115.7(13) . . ?
C1 N1 Ni1 129.8(11) . . ?
C12 N1 Ni1 114.4(10) . . ?
C10 N2 C11 116.1(15) . . ?
C10 N2 Ni1 130.9(13) . . ?
C11 N2 Ni1 113.0(10) . . ?
C13 N3 C24 118.3(13) . . ?
C13 N3 Ni1 128.6(11) . . ?
C24 N3 Ni1 113.1(10) . . ?
C23 N4 C22 118.4(15) . . ?
C23 N4 Ni1 113.3(11) . . ?
C22 N4 Ni1 128.2(13) . . ?
C25 N5 C36 117.0(14) . . ?
C25 N5 Ni1 130.1(12) . . ?
C36 N5 Ni1 113.0(10) . . ?
C31 N6 C35 119.2(15) . . ?
C31 N6 Ni1 129.6(13) . . ?
C35 N6 Ni1 111.2(11) . . ?
N1 C1 C2 123.5(15) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C3 C2 C1 118.2(17) . . ?
C3 C2 H2A 120.9 . . ?
C1 C2 H2A 120.9 . . ?
C2 C3 C4 121.7(18) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C3 C4 C12 116.8(16) . . ?
C3 C4 C5 123.5(18) . . ?
C12 C4 C5 119.7(17) . . ?
C6 C5 C4 122(2) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 121(2) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C8 C7 C11 116.4(19) . . ?
C8 C7 C6 124(2) . . ?
C11 C7 C6 119.6(18) . . ?
C9 C8 C7 120(2) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 121(2) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
N2 C10 C9 124(2) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
N2 C11 C12 117.5(15) . . ?
N2 C11 C7 123.6(16) . . ?
C12 C11 C7 118.8(16) . . ?
N1 C12 C4 124.1(15) . . ?
N1 C12 C11 116.3(14) . . ?
C4 C12 C11 119.6(16) . . ?
N3 C13 C14 123.2(17) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 118.5(18) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
C14 C15 C16 123(2) . . ?
C14 C15 H15A 118.7 . . ?
C16 C15 H15A 118.7 . . ?
C15 C16 C17 129(2) . . ?
C15 C16 C24 116.4(18) . . ?
C17 C16 C24 115.0(19) . . ?
C18 C17 C16 122(2) . . ?
C18 C17 H17A 119 . . ?
C16 C17 H17A 119 . . ?
C17 C18 C19 126(2) . . ?
C17 C18 H18A 117.2 . . ?
C19 C18 H18A 117.2 . . ?
C20 C19 C18 129(2) . . ?
C20 C19 C23 114(2) . . ?
C18 C19 C23 117(2) . . ?
C21 C20 C19 123(2) . . ?
C21 C20 H20A 118.7 . . ?
C19 C20 H20A 118.7 . . ?
C20 C21 C22 121(2) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
N4 C22 C21 120(2) . . ?
N4 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
N4 C23 C24 116.6(14) . . ?
N4 C23 C19 124.2(18) . . ?
C24 C23 C19 119.1(18) . . ?
N3 C24 C23 118.0(13) . . ?
N3 C24 C16 121.0(15) . . ?
C23 C24 C16 120.9(16) . . ?
N5 C25 C26 125.6(18) . . ?
N5 C25 H25A 117.2 . . ?
C26 C25 H25A 117.2 . . ?
C27 C26 C25 114.7(18) . . ?
C27 C26 H26A 122.6 . . ?
C25 C26 H26A 122.6 . . ?
C26 C27 C28 126.1(19) . . ?
C26 C27 H27A 117 . . ?
C28 C27 H27A 117 . . ?
C27 C28 C29 128(2) . . ?
C27 C28 C36 112.7(19) . . ?
C29 C28 C36 119(2) . . ?
C30 C29 C28 125(2) . . ?
C30 C29 H29A 117.6 . . ?
C28 C29 H29A 117.6 . . ?
C29 C30 C34 119(2) . . ?
C29 C30 H30A 120.3 . . ?
C34 C30 H30A 120.3 . . ?
N6 C31 C32 121.7(19) . . ?
N6 C31 H31A 119.1 . . ?
C32 C31 H31A 119.1 . . ?
C33 C32 C31 120(2) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C32 C33 C34 121(2) . . ?
C32 C33 H33A 119.5 . . ?
C34 C33 H33A 119.5 . . ?
C33 C34 C35 117.4(17) . . ?
C33 C34 C30 125(2) . . ?
C35 C34 C30 117.1(17) . . ?
N6 C35 C36 118.2(15) . . ?
N6 C35 C34 120.7(16) . . ?
C36 C35 C34 121.1(15) . . ?
N5 C36 C35 117.6(14) . . ?
N5 C36 C28 123.9(17) . . ?
C35 C36 C28 118.5(17) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoY_3MeCN
_database_code_depnum_ccdc_archive 'CCDC 2295274'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2022-08-04T12:13:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, N5 O15 Y, 3(C2 H3 N)'
_chemical_formula_sum            'C42 H33 Co N14 O15 Y'
_chemical_formula_weight         1121.66
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.6020(5)
_cell_length_b                   17.3989(7)
_cell_length_c                   21.5392(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4722.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.24

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             2276
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.623   17.395   21.539   90.004   90.020   90.002
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.658
_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_absorpt_correction_T_min  0.6137
_exptl_absorpt_correction_T_max  0.7457

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_number            73220
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.208
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_coverage         0.818
_reflns_number_total             11750
_reflns_number_gt                10348
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11750
_refine_ls_number_parameters     649
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3895 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(3)
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Y1 Y 0.61935(3) 0.47502(3) 0.26825(2) 0.01420(10) Uani 1 1 d . . . . .
Co1 Co 0.24541(4) 0.52306(3) 0.52254(3) 0.01337(12) Uani 1 1 d . . . . .
O1 O 0.7881(3) 0.40862(18) 0.27708(17) 0.0209(7) Uani 1 1 d . . . . .
O2 O 0.6568(2) 0.3426(2) 0.24087(17) 0.0227(8) Uani 1 1 d . . . . .
O3 O 0.8165(3) 0.2949(2) 0.2389(2) 0.0370(10) Uani 1 1 d . . . . .
O4 O 0.4565(3) 0.3982(2) 0.26614(18) 0.0249(8) Uani 1 1 d . . . . .
O5 O 0.4440(3) 0.5179(2) 0.29048(16) 0.0300(8) Uani 1 1 d . . . . .
O6 O 0.3007(3) 0.4516(2) 0.2705(2) 0.0422(11) Uani 1 1 d . . . . .
O7 O 0.7718(3) 0.56697(19) 0.27018(18) 0.0258(8) Uani 1 1 d . . . . .
O8 O 0.6174(3) 0.61078(19) 0.24502(16) 0.0245(8) Uani 1 1 d . . . . .
O9 O 0.7556(3) 0.68583(19) 0.24020(18) 0.0330(9) Uani 1 1 d . . . . .
O10 O 0.6376(4) 0.5335(2) 0.36946(16) 0.0384(10) Uani 1 1 d . . . . .
O11 O 0.6087(3) 0.4122(2) 0.36924(16) 0.0269(8) Uani 1 1 d . . . . .
O12 O 0.6154(3) 0.4737(3) 0.45752(15) 0.0377(9) Uani 1 1 d . . . . .
O13 O 0.5332(3) 0.4831(2) 0.16780(15) 0.0244(8) Uani 1 1 d . . . . .
O14 O 0.7031(3) 0.4797(3) 0.16605(15) 0.0287(8) Uani 1 1 d . . . . .
O15 O 0.6148(4) 0.4895(2) 0.07900(16) 0.0362(10) Uani 1 1 d . . . . .
N1 N 0.7562(3) 0.3466(2) 0.25180(19) 0.0213(9) Uani 1 1 d . . . . .
N2 N 0.3965(3) 0.4552(2) 0.27549(19) 0.0247(9) Uani 1 1 d . . . . .
N3 N 0.7168(3) 0.6232(2) 0.25142(18) 0.0215(9) Uani 1 1 d . . . . .
N4 N 0.6203(3) 0.4730(3) 0.40109(18) 0.0245(8) Uani 1 1 d . . . . .
N5 N 0.6170(3) 0.4841(2) 0.13562(17) 0.0223(8) Uani 1 1 d . . . . .
N6 N 0.2866(3) 0.4299(2) 0.46313(18) 0.0156(8) Uani 1 1 d . . . . .
N7 N 0.1069(3) 0.5135(2) 0.46618(16) 0.0145(7) Uani 1 1 d . . . . .
N8 N 0.1974(3) 0.6263(2) 0.56940(17) 0.0133(8) Uani 1 1 d . . . . .
N9 N 0.3018(3) 0.6105(2) 0.46089(17) 0.0157(8) Uani 1 1 d . . . . .
N10 N 0.1980(3) 0.4443(2) 0.59255(18) 0.0155(8) Uani 1 1 d . . . . .
N11 N 0.3823(3) 0.5200(2) 0.58084(16) 0.0161(7) Uani 1 1 d . . . . .
C1 C 0.3756(4) 0.3889(3) 0.4621(2) 0.0189(9) Uani 1 1 d . . . . .
H1A H 0.42906 0.40022 0.491787 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3942(4) 0.3299(3) 0.4192(2) 0.0213(10) Uani 1 1 d . . . . .
H2A H 0.459404 0.302519 0.419499 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3165(4) 0.3124(3) 0.3768(2) 0.0203(10) Uani 1 1 d . . . . .
H3A H 0.32803 0.272665 0.347273 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2205(4) 0.3529(3) 0.3769(2) 0.0165(9) Uani 1 1 d . . . . .
C5 C 0.1357(4) 0.3382(3) 0.3343(2) 0.0219(10) Uani 1 1 d . . . . .
H5A H 0.142233 0.297403 0.305237 0.026 Uiso 1 1 calc R U . . .
C6 C 0.0466(4) 0.3811(3) 0.3347(2) 0.0227(10) Uani 1 1 d . . . . .
H6A H -0.00815 0.370449 0.305664 0.027 Uiso 1 1 calc R U . . .
C7 C 0.0333(4) 0.4428(3) 0.3785(2) 0.0184(10) Uani 1 1 d . . . . .
C8 C -0.0572(4) 0.4903(3) 0.3816(2) 0.0211(11) Uani 1 1 d . . . . .
H8A H -0.114196 0.482712 0.353372 0.025 Uiso 1 1 calc R U . . .
C9 C -0.0630(4) 0.5473(3) 0.4250(2) 0.0208(10) Uani 1 1 d . . . . .
H9A H -0.123213 0.580034 0.426606 0.025 Uiso 1 1 calc R U . . .
C10 C 0.0203(4) 0.5570(3) 0.4669(2) 0.0189(10) Uani 1 1 d . . . . .
H10A H 0.014877 0.596373 0.497297 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1143(4) 0.4571(2) 0.4225(2) 0.0136(9) Uani 1 1 d . . . . .
C12 C 0.2097(4) 0.4121(3) 0.4212(2) 0.0143(9) Uani 1 1 d . . . . .
C13 C 0.1519(4) 0.6336(3) 0.6244(2) 0.0182(10) Uani 1 1 d . . . . .
H13A H 0.137799 0.588413 0.647768 0.022 Uiso 1 1 calc R U . . .
C14 C 0.1233(4) 0.7049(3) 0.6497(2) 0.0222(10) Uani 1 1 d . . . . .
H14A H 0.09135 0.707826 0.689601 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1423(4) 0.7701(3) 0.6161(2) 0.0207(10) Uani 1 1 d . . . . .
H15A H 0.122138 0.818844 0.632163 0.025 Uiso 1 1 calc R U . . .
C16 C 0.1919(4) 0.7651(3) 0.5576(2) 0.0175(10) Uani 1 1 d . . . . .
C17 C 0.2148(4) 0.8304(3) 0.5191(2) 0.0200(10) Uani 1 1 d . . . . .
H17A H 0.193567 0.880195 0.532402 0.024 Uiso 1 1 calc R U . . .
C18 C 0.2659(4) 0.8224(3) 0.4646(2) 0.0199(10) Uani 1 1 d . . . . .
H18A H 0.281016 0.866719 0.44041 0.024 Uiso 1 1 calc R U . . .
C19 C 0.2979(4) 0.7482(3) 0.4423(2) 0.0166(9) Uani 1 1 d . . . . .
C20 C 0.3531(4) 0.7365(3) 0.3868(2) 0.0222(11) Uani 1 1 d . . . . .
H20A H 0.370983 0.778979 0.36121 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3814(4) 0.6632(3) 0.3694(2) 0.0228(10) Uani 1 1 d . . . . .
H21A H 0.419156 0.654538 0.33182 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3537(4) 0.6017(3) 0.4078(2) 0.0199(10) Uani 1 1 d . . . . .
H22A H 0.372991 0.551225 0.395327 0.024 Uiso 1 1 calc R U . . .
C23 C 0.2740(3) 0.6830(2) 0.4782(2) 0.0140(9) Uani 1 1 d . . . . .
C24 C 0.2191(3) 0.6914(2) 0.5364(2) 0.0129(9) Uani 1 1 d . . . . .
C25 C 0.1090(4) 0.4030(3) 0.5956(2) 0.0182(9) Uani 1 1 d . . . . .
H25A H 0.058272 0.407893 0.563177 0.022 Uiso 1 1 calc R U . . .
C26 C 0.0876(4) 0.3528(3) 0.6447(2) 0.0215(11) Uani 1 1 d . . . . .
H26A H 0.023527 0.324004 0.645179 0.026 Uiso 1 1 calc R U . . .
C27 C 0.1593(4) 0.3453(3) 0.6921(2) 0.0217(10) Uani 1 1 d . . . . .
H27A H 0.145214 0.311459 0.725658 0.026 Uiso 1 1 calc R U . . .
C28 C 0.2536(4) 0.3881(3) 0.6906(2) 0.0193(9) Uani 1 1 d . . . . .
C29 C 0.3335(4) 0.3851(3) 0.7385(2) 0.0255(11) Uani 1 1 d . . . . .
H29A H 0.322007 0.354112 0.774156 0.031 Uiso 1 1 calc R U . . .
C30 C 0.4248(4) 0.4258(3) 0.7334(2) 0.0261(11) Uani 1 1 d . . . . .
H30A H 0.476435 0.422671 0.765448 0.031 Uiso 1 1 calc R U . . .
C31 C 0.4446(4) 0.4733(3) 0.6807(2) 0.0204(9) Uani 1 1 d . . . . .
C32 C 0.5395(4) 0.5142(3) 0.6719(2) 0.0270(12) Uani 1 1 d . . . . .
H32A H 0.593685 0.512569 0.702508 0.032 Uiso 1 1 calc R U . . .
C33 C 0.5533(4) 0.5562(3) 0.6189(3) 0.0276(12) Uani 1 1 d . . . . .
H33A H 0.61701 0.584316 0.612473 0.033 Uiso 1 1 calc R U . . .
C34 C 0.4727(4) 0.5576(3) 0.5741(2) 0.0202(10) Uani 1 1 d . . . . .
H34A H 0.4835 0.58674 0.537399 0.024 Uiso 1 1 calc R U . . .
C35 C 0.3678(3) 0.4785(3) 0.63332(19) 0.0163(8) Uani 1 1 d . . . . .
C36 C 0.2709(3) 0.4360(3) 0.6390(2) 0.0152(9) Uani 1 1 d . . . . .
N12 N -0.0006(4) 0.7441(3) 0.4447(3) 0.0426(13) Uani 1 1 d . . . . .
C37 C -0.0269(4) 0.7509(4) 0.3950(3) 0.0332(13) Uani 1 1 d . . . . .
C38 C -0.0626(5) 0.7610(5) 0.3306(3) 0.054(2) Uani 1 1 d . . . . .
H38A H -0.092643 0.712619 0.315338 0.081 Uiso 1 1 calc R U . . .
H38B H -0.00215 0.775763 0.304595 0.081 Uiso 1 1 calc R U . . .
H38C H -0.1168 0.801326 0.328974 0.081 Uiso 1 1 calc R U . . .
N13 N 0.4402(13) 0.1668(11) 0.5041(8) 0.0779(18) Uiso 0.53 1 d D U P A 1
C39 C 0.382(2) 0.193(2) 0.5419(13) 0.0779(18) Uiso 0.53 1 d D U P A 1
C40 C 0.3281(16) 0.2274(14) 0.5947(10) 0.0779(18) Uiso 0.53 1 d D U P A 1
H40A H 0.372082 0.22186 0.63196 0.117 Uiso 0.53 1 calc R U P A 1
H40B H 0.259893 0.201545 0.601258 0.117 Uiso 0.53 1 calc R U P A 1
H40C H 0.315834 0.282052 0.586428 0.117 Uiso 0.53 1 calc R U P A 1
N14 N 0.5194(10) 0.3311(7) 0.5883(6) 0.059(3) Uiso 0.53 1 d D . P B 1
C41 C 0.5985(10) 0.3484(8) 0.5814(6) 0.042(3) Uiso 0.53 1 d D . P B 1
C42 C 0.7095(12) 0.3769(10) 0.5794(8) 0.060(4) Uiso 0.53 1 d D . P B 1
H42A H 0.754126 0.344804 0.606096 0.09 Uiso 0.53 1 calc R U P B 1
H42B H 0.711705 0.430213 0.594075 0.09 Uiso 0.53 1 calc R U P B 1
H42C H 0.735851 0.374583 0.536617 0.09 Uiso 0.53 1 calc R U P B 1
N132 N 0.4087(15) 0.1573(12) 0.4921(9) 0.0779(18) Uiso 0.47 1 d D U P C 2
C392 C 0.367(2) 0.187(2) 0.5353(15) 0.0779(18) Uiso 0.47 1 d D U P C 2
C402 C 0.3005(18) 0.2248(16) 0.5810(11) 0.0779(18) Uiso 0.47 1 d D U P C 2
H40D H 0.24663 0.255723 0.559778 0.117 Uiso 0.47 1 calc R U P C 2
H40E H 0.344457 0.258177 0.607111 0.117 Uiso 0.47 1 calc R U P C 2
H40F H 0.265645 0.186054 0.606995 0.117 Uiso 0.47 1 calc R U P C 2
N142 N 0.5936(13) 0.2536(10) 0.5092(8) 0.0779(18) Uiso 0.47 1 d D U P D 2
C412 C 0.6251(17) 0.3064(11) 0.5404(9) 0.0779(18) Uiso 0.47 1 d D U P D 2
C422 C 0.659(2) 0.3595(12) 0.5813(10) 0.0779(18) Uiso 0.47 1 d D U P D 2
H42D H 0.726634 0.342558 0.599581 0.117 Uiso 0.47 1 calc R U P D 2
H42E H 0.606385 0.365933 0.61421 0.117 Uiso 0.47 1 calc R U P D 2
H42F H 0.669933 0.408576 0.559884 0.117 Uiso 0.47 1 calc R U P D 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Y1 O5 2.381(3) . ?
Y1 O8 2.415(3) . ?
Y1 O10 2.416(3) . ?
Y1 O2 2.424(3) . ?
Y1 O13 2.425(3) . ?
Y1 O1 2.428(3) . ?
Y1 O11 2.438(4) . ?
Y1 O14 2.443(3) . ?
Y1 O4 2.449(3) . ?
Y1 O7 2.501(3) . ?
Y1 N2 2.834(4) . ?
Y1 N1 2.844(4) . ?
Co1 N10 2.124(4) . ?
Co1 N6 2.129(4) . ?
Co1 N7 2.133(4) . ?
Co1 N11 2.135(4) . ?
Co1 N9 2.140(4) . ?
Co1 N8 2.147(4) . ?
O1 N1 1.274(5) . ?
O2 N1 1.276(5) . ?
O3 N1 1.211(5) . ?
O4 N2 1.263(5) . ?
O5 N2 1.286(6) . ?
O6 N2 1.214(5) . ?
O7 N3 1.265(5) . ?
O8 N3 1.279(5) . ?
O9 N3 1.219(5) . ?
O10 N4 1.272(6) . ?
O11 N4 1.269(5) . ?
O12 N4 1.217(5) . ?
O13 N5 1.264(5) . ?
O14 N5 1.270(5) . ?
O15 N5 1.224(5) . ?
N6 C1 1.329(6) . ?
N6 C12 1.361(6) . ?
N7 C10 1.327(6) . ?
N7 C11 1.364(5) . ?
N8 C13 1.322(6) . ?
N8 C24 1.366(6) . ?
N9 C22 1.326(6) . ?
N9 C23 1.362(6) . ?
N10 C25 1.333(6) . ?
N10 C36 1.366(6) . ?
N11 C34 1.321(6) . ?
N11 C35 1.354(6) . ?
C1 C2 1.401(7) . ?
C1 H1A 0.95 . ?
C2 C3 1.374(7) . ?
C2 H2A 0.95 . ?
C3 C4 1.401(7) . ?
C3 H3A 0.95 . ?
C4 C12 1.411(6) . ?
C4 C5 1.431(6) . ?
C5 C6 1.348(7) . ?
C5 H5A 0.95 . ?
C6 C7 1.438(7) . ?
C6 H6A 0.95 . ?
C7 C8 1.410(7) . ?
C7 C11 1.416(6) . ?
C8 C9 1.364(7) . ?
C8 H8A 0.95 . ?
C9 C10 1.396(6) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.435(6) . ?
C13 C14 1.403(7) . ?
C13 H13A 0.95 . ?
C14 C15 1.368(7) . ?
C14 H14A 0.95 . ?
C15 C16 1.409(7) . ?
C15 H15A 0.95 . ?
C16 C24 1.403(6) . ?
C16 C17 1.436(7) . ?
C17 C18 1.347(7) . ?
C17 H17A 0.95 . ?
C18 C19 1.435(7) . ?
C18 H18A 0.95 . ?
C19 C20 1.398(7) . ?
C19 C23 1.405(6) . ?
C20 C21 1.377(7) . ?
C20 H20A 0.95 . ?
C21 C22 1.397(7) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.439(6) . ?
C25 C26 1.398(7) . ?
C25 H25A 0.95 . ?
C26 C27 1.369(7) . ?
C26 H26A 0.95 . ?
C27 C28 1.402(7) . ?
C27 H27A 0.95 . ?
C28 C36 1.406(6) . ?
C28 C29 1.442(7) . ?
C29 C30 1.356(7) . ?
C29 H29A 0.95 . ?
C30 C31 1.426(7) . ?
C30 H30A 0.95 . ?
C31 C32 1.404(7) . ?
C31 C35 1.410(6) . ?
C32 C33 1.367(7) . ?
C32 H32A 0.95 . ?
C33 C34 1.400(7) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.433(6) . ?
N12 C37 1.128(8) . ?
C37 C38 1.467(9) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
N13 C39 1.182(18) . ?
C39 C40 1.458(19) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
N14 C41 1.052(14) . ?
C41 C42 1.485(16) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
N132 C392 1.186(19) . ?
C392 C402 1.45(2) . ?
C402 H40D 0.98 . ?
C402 H40E 0.98 . ?
C402 H40F 0.98 . ?
N142 C412 1.205(17) . ?
C412 C422 1.348(19) . ?
C422 H42D 0.98 . ?
C422 H42E 0.98 . ?
C422 H42F 0.98 . ?

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
O5 Y1 O8 74.07(13) . . ?
O5 Y1 O10 77.00(14) . . ?
O8 Y1 O10 77.07(12) . . ?
O5 Y1 O2 121.84(13) . . ?
O8 Y1 O2 151.77(12) . . ?
O10 Y1 O2 126.94(13) . . ?
O5 Y1 O13 75.27(12) . . ?
O8 Y1 O13 75.75(13) . . ?
O10 Y1 O13 145.40(14) . . ?
O2 Y1 O13 85.70(13) . . ?
O5 Y1 O1 161.16(13) . . ?
O8 Y1 O1 119.38(12) . . ?
O10 Y1 O1 92.65(14) . . ?
O2 Y1 O1 52.87(11) . . ?
O13 Y1 O1 119.32(12) . . ?
O5 Y1 O11 84.84(13) . . ?
O8 Y1 O11 128.51(11) . . ?
O10 Y1 O11 52.33(11) . . ?
O2 Y1 O11 78.59(12) . . ?
O13 Y1 O11 142.89(12) . . ?
O1 Y1 O11 76.42(13) . . ?
O5 Y1 O14 124.88(12) . . ?
O8 Y1 O14 77.59(14) . . ?
O10 Y1 O14 139.27(14) . . ?
O2 Y1 O14 74.23(14) . . ?
O13 Y1 O14 52.23(10) . . ?
O1 Y1 O14 73.01(12) . . ?
O11 Y1 O14 147.44(13) . . ?
O5 Y1 O4 52.93(13) . . ?
O8 Y1 O4 121.42(12) . . ?
O10 Y1 O4 109.04(14) . . ?
O2 Y1 O4 68.91(11) . . ?
O13 Y1 O4 68.89(12) . . ?
O1 Y1 O4 118.41(11) . . ?
O11 Y1 O4 74.10(13) . . ?
O14 Y1 O4 111.31(13) . . ?
O5 Y1 O7 120.62(13) . . ?
O8 Y1 O7 52.08(12) . . ?
O10 Y1 O7 69.06(14) . . ?
O2 Y1 O7 117.53(11) . . ?
O13 Y1 O7 108.78(12) . . ?
O1 Y1 O7 68.28(11) . . ?
O11 Y1 O7 108.31(12) . . ?
O14 Y1 O7 70.22(13) . . ?
O4 Y1 O7 173.30(11) . . ?
O5 Y1 N2 26.80(13) . . ?
O8 Y1 N2 96.92(12) . . ?
O10 Y1 N2 95.51(14) . . ?
O2 Y1 N2 95.19(12) . . ?
O13 Y1 N2 67.19(11) . . ?
O1 Y1 N2 143.70(12) . . ?
O11 Y1 N2 80.90(13) . . ?
O14 Y1 N2 118.81(12) . . ?
O4 Y1 N2 26.39(12) . . ?
O7 Y1 N2 146.99(12) . . ?
O5 Y1 N1 146.50(13) . . ?
O8 Y1 N1 138.48(12) . . ?
O10 Y1 N1 112.66(13) . . ?
O2 Y1 N1 26.53(11) . . ?
O13 Y1 N1 101.87(12) . . ?
O1 Y1 N1 26.48(11) . . ?
O11 Y1 N1 78.03(12) . . ?
O14 Y1 N1 69.63(13) . . ?
O4 Y1 N1 94.41(12) . . ?
O7 Y1 N1 92.22(12) . . ?
N2 Y1 N1 120.79(12) . . ?
N10 Co1 N6 90.23(15) . . ?
N10 Co1 N7 97.10(14) . . ?
N6 Co1 N7 78.37(14) . . ?
N10 Co1 N11 78.10(15) . . ?
N6 Co1 N11 97.91(15) . . ?
N7 Co1 N11 174.00(15) . . ?
N10 Co1 N9 173.03(15) . . ?
N6 Co1 N9 94.98(14) . . ?
N7 Co1 N9 88.51(14) . . ?
N11 Co1 N9 96.55(15) . . ?
N10 Co1 N8 97.29(15) . . ?
N6 Co1 N8 171.07(15) . . ?
N7 Co1 N8 95.85(14) . . ?
N11 Co1 N8 88.38(14) . . ?
N9 Co1 N8 77.94(14) . . ?
N1 O1 Y1 95.3(3) . . ?
N1 O2 Y1 95.4(2) . . ?
N2 O4 Y1 94.0(3) . . ?
N2 O5 Y1 96.6(3) . . ?
N3 O7 Y1 93.9(3) . . ?
N3 O8 Y1 97.6(3) . . ?
N4 O10 Y1 96.8(3) . . ?
N4 O11 Y1 95.9(3) . . ?
N5 O13 Y1 96.6(2) . . ?
N5 O14 Y1 95.6(3) . . ?
O3 N1 O1 122.0(4) . . ?
O3 N1 O2 122.2(4) . . ?
O1 N1 O2 115.8(4) . . ?
O3 N1 Y1 173.4(4) . . ?
O1 N1 Y1 58.2(2) . . ?
O2 N1 Y1 58.0(2) . . ?
O6 N2 O4 122.8(4) . . ?
O6 N2 O5 121.9(4) . . ?
O4 N2 O5 115.3(4) . . ?
O6 N2 Y1 170.8(4) . . ?
O4 N2 Y1 59.6(2) . . ?
O5 N2 Y1 56.6(2) . . ?
O9 N3 O7 122.3(4) . . ?
O9 N3 O8 121.5(4) . . ?
O7 N3 O8 116.2(4) . . ?
O9 N3 Y1 175.6(3) . . ?
O7 N3 Y1 60.1(2) . . ?
O8 N3 Y1 56.2(2) . . ?
O12 N4 O11 122.8(5) . . ?
O12 N4 O10 122.4(4) . . ?
O11 N4 O10 114.8(4) . . ?
O12 N4 Y1 176.6(4) . . ?
O11 N4 Y1 57.9(2) . . ?
O10 N4 Y1 57.0(2) . . ?
O15 N5 O13 121.9(4) . . ?
O15 N5 O14 122.6(4) . . ?
O13 N5 O14 115.5(4) . . ?
O15 N5 Y1 178.5(4) . . ?
O13 N5 Y1 57.3(2) . . ?
O14 N5 Y1 58.2(2) . . ?
C1 N6 C12 117.9(4) . . ?
C1 N6 Co1 128.6(3) . . ?
C12 N6 Co1 113.5(3) . . ?
C10 N7 C11 118.4(4) . . ?
C10 N7 Co1 128.4(3) . . ?
C11 N7 Co1 113.1(3) . . ?
C13 N8 C24 118.3(4) . . ?
C13 N8 Co1 128.6(3) . . ?
C24 N8 Co1 113.1(3) . . ?
C22 N9 C23 118.0(4) . . ?
C22 N9 Co1 128.1(3) . . ?
C23 N9 Co1 113.8(3) . . ?
C25 N10 C36 118.2(4) . . ?
C25 N10 Co1 128.2(3) . . ?
C36 N10 Co1 113.5(3) . . ?
C34 N11 C35 118.1(4) . . ?
C34 N11 Co1 128.4(3) . . ?
C35 N11 Co1 113.3(3) . . ?
N6 C1 C2 123.1(4) . . ?
N6 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 C12 116.8(4) . . ?
C3 C4 C5 123.7(4) . . ?
C12 C4 C5 119.5(4) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 121.0(4) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C8 C7 C11 116.7(4) . . ?
C8 C7 C6 124.3(4) . . ?
C11 C7 C6 119.0(4) . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
N7 C10 C9 122.8(4) . . ?
N7 C10 H10A 118.6 . . ?
C9 C10 H10A 118.6 . . ?
N7 C11 C7 122.6(4) . . ?
N7 C11 C12 117.7(4) . . ?
C7 C11 C12 119.7(4) . . ?
N6 C12 C4 123.2(4) . . ?
N6 C12 C11 117.3(4) . . ?
C4 C12 C11 119.5(4) . . ?
N8 C13 C14 123.0(4) . . ?
N8 C13 H13A 118.5 . . ?
C14 C13 H13A 118.5 . . ?
C15 C14 C13 118.9(4) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15A 120 . . ?
C16 C15 H15A 120 . . ?
C24 C16 C15 117.2(4) . . ?
C24 C16 C17 119.1(4) . . ?
C15 C16 C17 123.7(4) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C20 C19 C23 117.3(4) . . ?
C20 C19 C18 123.8(4) . . ?
C23 C19 C18 118.8(4) . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
N9 C22 C21 123.1(5) . . ?
N9 C22 H22A 118.4 . . ?
C21 C22 H22A 118.4 . . ?
N9 C23 C19 122.9(4) . . ?
N9 C23 C24 117.2(4) . . ?
C19 C23 C24 120.0(4) . . ?
N8 C24 C16 122.7(4) . . ?
N8 C24 C23 117.7(4) . . ?
C16 C24 C23 119.6(4) . . ?
N10 C25 C26 122.4(5) . . ?
N10 C25 H25A 118.8 . . ?
C26 C25 H25A 118.8 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
C27 C28 C36 117.6(4) . . ?
C27 C28 C29 123.9(4) . . ?
C36 C28 C29 118.5(4) . . ?
C30 C29 C28 121.1(5) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C29 C30 C31 121.0(5) . . ?
C29 C30 H30A 119.5 . . ?
C31 C30 H30A 119.5 . . ?
C32 C31 C35 117.0(4) . . ?
C32 C31 C30 123.4(4) . . ?
C35 C31 C30 119.6(4) . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C32 C33 C34 119.4(5) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
N11 C34 C33 122.8(5) . . ?
N11 C34 H34A 118.6 . . ?
C33 C34 H34A 118.6 . . ?
N11 C35 C31 123.1(4) . . ?
N11 C35 C36 117.6(4) . . ?
C31 C35 C36 119.3(4) . . ?
N10 C36 C28 122.5(4) . . ?
N10 C36 C35 117.1(4) . . ?
C28 C36 C35 120.4(4) . . ?
N12 C37 C38 178.9(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N13 C39 C40 170(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N14 C41 C42 173.0(16) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N132 C392 C402 170(3) . . ?
C392 C402 H40D 109.5 . . ?
C392 C402 H40E 109.5 . . ?
H40D C402 H40E 109.5 . . ?
C392 C402 H40F 109.5 . . ?
H40D C402 H40F 109.5 . . ?
H40E C402 H40F 109.5 . . ?
N142 C412 C422 173(2) . . ?
C412 C422 H42D 109.5 . . ?
C412 C422 H42E 109.5 . . ?
H42D C422 H42E 109.5 . . ?
C412 C422 H42F 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A N14 0.95 2.66 3.420(13) 137.5 . yes
C13 H13A O13 0.95 2.53 3.230(6) 131.1 2_565 yes
C14 H14A O4 0.95 2.55 3.243(6) 130.3 2_565 yes
C21 H21A O5 0.95 2.56 3.146(6) 120.3 . yes
C22 H22A O5 0.95 2.5 3.131(6) 124.2 . yes
C25 H25A N13 0.95 2.45 3.258(18) 142.7 4_456 yes
C25 H25A N132 0.95 2.5 3.32(2) 144.7 4_456 yes

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnY_3MeCN_200K
_database_code_depnum_ccdc_archive 'CCDC 2295275'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2022-08-03T22:19:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 N6 Zn, N5 O15 Y, 3(C2 H3 N)'
_chemical_formula_sum            'C42 H33 N14 O15 Y Zn'
_chemical_formula_weight         1128.1
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.7677(7)
_cell_length_b                   17.4140(8)
_cell_length_c                   21.6944(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4823.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.85

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             2288
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.780   17.429   21.692   90.000   90.012   90.019
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.777
_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_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_T_max  0.7457

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_number            68170
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.189
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_coverage         0.811
_reflns_number_total             11884
_reflns_number_gt                9248
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11884
_refine_ls_number_parameters     653
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.071(6)
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.38
_refine_diff_density_rms         0.062

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Y1 Y 0.62509(3) 0.47580(3) 0.26686(2) 0.03154(10) Uani 1 1 d . . . . .
Zn1 Zn 0.24503(4) 0.52169(3) 0.52074(2) 0.03086(12) Uani 1 1 d . . . . .
O1 O 0.7905(3) 0.40888(19) 0.27527(17) 0.0433(8) Uani 1 1 d . . . . .
O2 O 0.6602(3) 0.3424(2) 0.24145(18) 0.0513(10) Uani 1 1 d . . . . .
O3 O 0.8169(3) 0.2940(2) 0.2396(3) 0.0785(14) Uani 1 1 d . . . . .
O4 O 0.4628(3) 0.4022(2) 0.2635(2) 0.0570(10) Uani 1 1 d . . . . .
O5 O 0.4537(3) 0.5201(3) 0.29095(18) 0.0636(10) Uani 1 1 d . . . . .
O6 O 0.3113(3) 0.4560(3) 0.2712(2) 0.0906(17) Uani 1 1 d . . . . .
O7 O 0.7754(3) 0.5664(2) 0.2670(2) 0.0620(11) Uani 1 1 d . . . . .
O8 O 0.6227(3) 0.6124(2) 0.24782(19) 0.0596(11) Uani 1 1 d . . . . .
O9 O 0.7590(4) 0.6868(2) 0.2440(2) 0.0756(13) Uani 1 1 d . . . . .
O10 O 0.6493(4) 0.5308(2) 0.36816(17) 0.0794(15) Uani 1 1 d . . . . .
O11 O 0.6135(4) 0.4127(2) 0.36678(17) 0.0580(10) Uani 1 1 d . . . . .
O12 O 0.6249(4) 0.4718(3) 0.45451(15) 0.0769(13) Uani 1 1 d . . . . .
O13 O 0.5410(3) 0.4875(3) 0.16736(16) 0.0599(11) Uani 1 1 d . . . . .
O14 O 0.7050(3) 0.4766(3) 0.16481(16) 0.0734(13) Uani 1 1 d . . . . .
O15 O 0.6187(4) 0.4895(3) 0.07939(15) 0.0761(14) Uani 1 1 d . . . . .
N1 N 0.7578(4) 0.3462(2) 0.2517(2) 0.0477(11) Uani 1 1 d . . . . .
N2 N 0.4052(3) 0.4589(3) 0.2748(2) 0.0569(13) Uani 1 1 d . . . . .
N3 N 0.7205(4) 0.6240(2) 0.25263(19) 0.0487(12) Uani 1 1 d . . . . .
N4 N 0.6291(4) 0.4719(3) 0.39848(17) 0.0472(10) Uani 1 1 d . . . . .
N5 N 0.6211(4) 0.4847(3) 0.13497(17) 0.0469(10) Uani 1 1 d . . . . .
N6 N 0.2877(3) 0.4302(2) 0.45860(18) 0.0336(9) Uani 1 1 d . . . . .
N7 N 0.1061(3) 0.5099(2) 0.46506(16) 0.0325(8) Uani 1 1 d . . . . .
N8 N 0.1941(3) 0.6256(2) 0.56732(17) 0.0305(8) Uani 1 1 d . . . . .
N9 N 0.3018(3) 0.6117(2) 0.46050(17) 0.0324(9) Uani 1 1 d . . . . .
N10 N 0.1994(3) 0.4438(2) 0.59293(17) 0.0324(8) Uani 1 1 d . . . . .
N11 N 0.3833(3) 0.5184(2) 0.57819(16) 0.0338(8) Uani 1 1 d . . . . .
C1 C 0.3763(4) 0.3912(3) 0.4561(2) 0.0421(11) Uani 1 1 d . . . . .
H1A H 0.429931 0.403321 0.48486 0.051 Uiso 1 1 calc R U . . .
C2 C 0.3947(4) 0.3334(3) 0.4135(3) 0.0474(13) Uani 1 1 d . . . . .
H2A H 0.45979 0.306981 0.413089 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3182(4) 0.3150(3) 0.3720(3) 0.0436(12) Uani 1 1 d . . . . .
H3A H 0.329643 0.275358 0.342641 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2225(4) 0.3548(3) 0.3729(2) 0.0370(11) Uani 1 1 d . . . . .
C5 C 0.1397(4) 0.3406(3) 0.3308(2) 0.0493(13) Uani 1 1 d . . . . .
H5A H 0.147753 0.301608 0.300581 0.059 Uiso 1 1 calc R U . . .
C6 C 0.0497(4) 0.3812(3) 0.3327(3) 0.0499(13) Uani 1 1 d . . . . .
H6A H -0.004483 0.370263 0.304005 0.06 Uiso 1 1 calc R U . . .
C7 C 0.0353(4) 0.4406(3) 0.3774(2) 0.0390(11) Uani 1 1 d . . . . .
C8 C -0.0552(4) 0.4860(3) 0.3815(2) 0.0490(13) Uani 1 1 d . . . . .
H8A H -0.111212 0.47815 0.35334 0.059 Uiso 1 1 calc R U . . .
C9 C -0.0630(4) 0.5413(3) 0.4258(2) 0.0487(14) Uani 1 1 d . . . . .
H9A H -0.123716 0.572697 0.428187 0.058 Uiso 1 1 calc R U . . .
C10 C 0.0193(4) 0.5511(3) 0.4675(2) 0.0406(11) Uani 1 1 d . . . . .
H10A H 0.012556 0.588929 0.498873 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1159(4) 0.4552(2) 0.42067(19) 0.0301(9) Uani 1 1 d . . . . .
C12 C 0.2106(4) 0.4123(2) 0.4178(2) 0.0314(10) Uani 1 1 d . . . . .
C13 C 0.1470(4) 0.6324(3) 0.6213(2) 0.0390(11) Uani 1 1 d . . . . .
H13A H 0.131404 0.586995 0.643771 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1191(5) 0.7029(3) 0.6468(2) 0.0475(13) Uani 1 1 d . . . . .
H14A H 0.085442 0.70526 0.685845 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1408(4) 0.7686(3) 0.6150(2) 0.0442(12) Uani 1 1 d . . . . .
H15A H 0.122489 0.817122 0.631836 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1904(4) 0.7641(3) 0.5572(2) 0.0356(10) Uani 1 1 d . . . . .
C17 C 0.2152(4) 0.8302(3) 0.5209(3) 0.0446(12) Uani 1 1 d . . . . .
H17A H 0.195716 0.879749 0.535051 0.054 Uiso 1 1 calc R U . . .
C18 C 0.2658(4) 0.8229(3) 0.4669(2) 0.0457(12) Uani 1 1 d . . . . .
H18A H 0.281178 0.867554 0.443424 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2971(4) 0.7492(3) 0.4438(2) 0.0374(11) Uani 1 1 d . . . . .
C20 C 0.3515(4) 0.7383(3) 0.3884(2) 0.0475(13) Uani 1 1 d . . . . .
H20A H 0.36835 0.781261 0.36335 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3804(5) 0.6665(3) 0.3703(2) 0.0488(13) Uani 1 1 d . . . . .
H21A H 0.417713 0.658822 0.332895 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3539(4) 0.6044(3) 0.4078(2) 0.0418(12) Uani 1 1 d . . . . .
H22A H 0.374086 0.5544 0.395034 0.05 Uiso 1 1 calc R U . . .
C23 C 0.2732(3) 0.6833(2) 0.47818(19) 0.0300(9) Uani 1 1 d . . . . .
C24 C 0.2174(3) 0.6911(2) 0.53567(19) 0.0284(9) Uani 1 1 d . . . . .
C25 C 0.1119(4) 0.4037(3) 0.5974(2) 0.0403(11) Uani 1 1 d . . . . .
H25A H 0.060613 0.408579 0.565934 0.048 Uiso 1 1 calc R U . . .
C26 C 0.0922(4) 0.3549(3) 0.6464(3) 0.0475(14) Uani 1 1 d . . . . .
H26A H 0.028902 0.326248 0.647764 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1636(5) 0.3478(3) 0.6926(3) 0.0498(14) Uani 1 1 d . . . . .
H27A H 0.15015 0.314582 0.7264 0.06 Uiso 1 1 calc R U . . .
C28 C 0.2570(5) 0.3900(3) 0.6900(2) 0.0425(11) Uani 1 1 d . . . . .
C29 C 0.3365(5) 0.3879(3) 0.7367(3) 0.0551(14) Uani 1 1 d . . . . .
H29A H 0.325857 0.357532 0.7726 0.066 Uiso 1 1 calc R U . . .
C30 C 0.4257(5) 0.4280(3) 0.7307(3) 0.0584(15) Uani 1 1 d . . . . .
H30A H 0.476769 0.425774 0.762466 0.07 Uiso 1 1 calc R U . . .
C31 C 0.4451(4) 0.4737(3) 0.6776(2) 0.0472(12) Uani 1 1 d . . . . .
C32 C 0.5380(4) 0.5145(4) 0.6679(3) 0.0583(15) Uani 1 1 d . . . . .
H32A H 0.591179 0.514011 0.698561 0.07 Uiso 1 1 calc R U . . .
C33 C 0.5527(4) 0.5545(4) 0.6152(3) 0.0601(16) Uani 1 1 d . . . . .
H33A H 0.616239 0.581512 0.608325 0.072 Uiso 1 1 calc R U . . .
C34 C 0.4725(4) 0.5555(3) 0.5706(3) 0.0462(13) Uani 1 1 d . . . . .
H34A H 0.483041 0.583906 0.533755 0.055 Uiso 1 1 calc R U . . .
C35 C 0.3691(3) 0.4778(3) 0.63101(19) 0.0349(9) Uani 1 1 d . . . . .
C36 C 0.2725(4) 0.4368(3) 0.6383(2) 0.0340(10) Uani 1 1 d . . . . .
N12 N 0.0007(6) 0.7430(4) 0.4460(4) 0.095(2) Uani 1 1 d . . . . .
C37 C -0.0238(5) 0.7477(4) 0.3968(4) 0.0714(19) Uani 1 1 d . . . . .
C38 C -0.0586(7) 0.7574(7) 0.3330(4) 0.119(3) Uani 1 1 d . . . . .
H38A H -0.073272 0.706939 0.314917 0.179 Uiso 1 1 calc R U . . .
H38B H -0.003454 0.782922 0.309146 0.179 Uiso 1 1 calc R U . . .
H38C H -0.12228 0.788752 0.332149 0.179 Uiso 1 1 calc R U . . .
N13 N 0.4424(13) 0.1702(11) 0.5008(8) 0.109(6) Uiso 0.47 1 d D . P A 1
C39 C 0.3850(12) 0.1918(8) 0.5384(6) 0.062(3) Uiso 0.47 1 d D . P A 1
C40 C 0.3080(13) 0.2200(10) 0.5825(8) 0.081(5) Uiso 0.47 1 d D . P A 1
H40A H 0.249458 0.243567 0.560262 0.121 Uiso 0.47 1 calc R U P A 1
H40B H 0.340753 0.258231 0.609417 0.121 Uiso 0.47 1 calc R U P A 1
H40C H 0.2821 0.177053 0.6074 0.121 Uiso 0.47 1 calc R U P A 1
N14 N 0.5156(13) 0.3337(10) 0.5870(8) 0.112(5) Uiso 0.47 1 d D . P B 1
C41 C 0.6000(12) 0.3475(10) 0.5826(8) 0.072(4) Uiso 0.47 1 d D . P B 1
C42 C 0.7051(13) 0.3734(12) 0.5842(10) 0.093(6) Uiso 0.47 1 d D . P B 1
H42A H 0.747928 0.336471 0.607186 0.14 Uiso 0.47 1 calc R U P B 1
H42B H 0.708245 0.42358 0.604532 0.14 Uiso 0.47 1 calc R U P B 1
H42C H 0.731926 0.377948 0.542036 0.14 Uiso 0.47 1 calc R U P B 1
N132 N 0.391(3) 0.159(2) 0.4924(14) 0.238(7) Uiso 0.53 1 d D U P C 2
C392 C 0.330(3) 0.188(2) 0.5343(17) 0.238(7) Uiso 0.53 1 d D U P C 2
C402 C 0.352(3) 0.242(2) 0.5883(16) 0.238(7) Uiso 0.53 1 d D U P C 2
H40D H 0.300871 0.283483 0.588706 0.358 Uiso 0.53 1 calc R U P C 2
H40E H 0.422804 0.262988 0.58408 0.358 Uiso 0.53 1 calc R U P C 2
H40F H 0.347329 0.212639 0.626919 0.358 Uiso 0.53 1 calc R U P C 2
N142 N 0.600(2) 0.2459(18) 0.5067(14) 0.238(7) Uiso 0.53 1 d D U P D 2
C412 C 0.614(3) 0.298(2) 0.5375(16) 0.238(7) Uiso 0.53 1 d D U P D 2
C422 C 0.653(3) 0.356(2) 0.5764(19) 0.238(7) Uiso 0.53 1 d D U P D 2
H42D H 0.722105 0.341028 0.591543 0.358 Uiso 0.53 1 calc R U P D 2
H42E H 0.604975 0.362536 0.611332 0.358 Uiso 0.53 1 calc R U P D 2
H42F H 0.657946 0.404043 0.553369 0.358 Uiso 0.53 1 calc R U P D 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Y1 O5 2.379(4) . ?
Y1 O8 2.415(4) . ?
Y1 O10 2.417(4) . ?
Y1 O1 2.419(3) . ?
Y1 O13 2.420(4) . ?
Y1 O2 2.429(3) . ?
Y1 O11 2.435(4) . ?
Y1 O14 2.438(4) . ?
Y1 O4 2.438(4) . ?
Y1 O7 2.484(4) . ?
Y1 N2 2.828(4) . ?
Y1 N1 2.841(4) . ?
Zn1 N10 2.152(4) . ?
Zn1 N7 2.156(4) . ?
Zn1 N6 2.157(4) . ?
Zn1 N11 2.162(4) . ?
Zn1 N9 2.166(4) . ?
Zn1 N8 2.172(4) . ?
O1 N1 1.276(5) . ?
O2 N1 1.267(5) . ?
O3 N1 1.210(5) . ?
O4 N2 1.254(6) . ?
O5 N2 1.282(6) . ?
O6 N2 1.204(6) . ?
O7 N3 1.263(6) . ?
O8 N3 1.269(6) . ?
O9 N3 1.214(5) . ?
O10 N4 1.245(6) . ?
O11 N4 1.256(5) . ?
O12 N4 1.217(5) . ?
O13 N5 1.242(5) . ?
O14 N5 1.260(5) . ?
O15 N5 1.209(5) . ?
N6 C1 1.320(6) . ?
N6 C12 1.360(6) . ?
N7 C10 1.322(6) . ?
N7 C11 1.360(5) . ?
N8 C13 1.321(6) . ?
N8 C24 1.365(5) . ?
N9 C22 1.329(6) . ?
N9 C23 1.354(6) . ?
N10 C25 1.322(6) . ?
N10 C36 1.362(6) . ?
N11 C34 1.319(6) . ?
N11 C35 1.359(5) . ?
C1 C2 1.387(7) . ?
C1 H1A 0.95 . ?
C2 C3 1.366(7) . ?
C2 H2A 0.95 . ?
C3 C4 1.405(7) . ?
C3 H3A 0.95 . ?
C4 C12 1.404(6) . ?
C4 C5 1.420(7) . ?
C5 C6 1.349(7) . ?
C5 H5A 0.95 . ?
C6 C7 1.429(7) . ?
C6 H6A 0.95 . ?
C7 C8 1.402(7) . ?
C7 C11 1.416(6) . ?
C8 C9 1.364(7) . ?
C8 H8A 0.95 . ?
C9 C10 1.399(7) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.423(6) . ?
C13 C14 1.394(7) . ?
C13 H13A 0.95 . ?
C14 C15 1.363(7) . ?
C14 H14A 0.95 . ?
C15 C16 1.407(7) . ?
C15 H15A 0.95 . ?
C16 C24 1.397(6) . ?
C16 C17 1.431(7) . ?
C17 C18 1.344(7) . ?
C17 H17A 0.95 . ?
C18 C19 1.433(7) . ?
C18 H18A 0.95 . ?
C19 C20 1.401(7) . ?
C19 C23 1.403(6) . ?
C20 C21 1.362(8) . ?
C20 H20A 0.95 . ?
C21 C22 1.394(7) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.443(6) . ?
C25 C26 1.384(7) . ?
C25 H25A 0.95 . ?
C26 C27 1.360(8) . ?
C26 H26A 0.95 . ?
C27 C28 1.401(7) . ?
C27 H27A 0.95 . ?
C28 C36 1.402(6) . ?
C28 C29 1.435(8) . ?
C29 C30 1.342(8) . ?
C29 H29A 0.95 . ?
C30 C31 1.422(8) . ?
C30 H30A 0.95 . ?
C31 C32 1.399(8) . ?
C31 C35 1.402(6) . ?
C32 C33 1.352(8) . ?
C32 H32A 0.95 . ?
C33 C34 1.408(7) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.434(6) . ?
N12 C37 1.115(9) . ?
C37 C38 1.463(11) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
N13 C39 1.158(16) . ?
C39 C40 1.457(17) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
N14 C41 1.108(16) . ?
C41 C42 1.416(17) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
N132 C392 1.31(2) . ?
C392 C402 1.52(2) . ?
C402 H40D 0.98 . ?
C402 H40E 0.98 . ?
C402 H40F 0.98 . ?
N142 C412 1.14(2) . ?
C412 C422 1.40(2) . ?
C422 H42D 0.98 . ?
C422 H42E 0.98 . ?
C422 H42F 0.98 . ?

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
O5 Y1 O8 72.92(16) . . ?
O5 Y1 O10 77.85(17) . . ?
O8 Y1 O10 76.52(14) . . ?
O5 Y1 O1 160.55(14) . . ?
O8 Y1 O1 119.92(13) . . ?
O10 Y1 O1 90.60(15) . . ?
O5 Y1 O13 76.13(13) . . ?
O8 Y1 O13 76.03(15) . . ?
O10 Y1 O13 146.57(15) . . ?
O1 Y1 O13 119.70(12) . . ?
O5 Y1 O2 121.99(15) . . ?
O8 Y1 O2 154.91(14) . . ?
O10 Y1 O2 124.16(15) . . ?
O1 Y1 O2 52.80(11) . . ?
O13 Y1 O2 87.72(15) . . ?
O5 Y1 O11 83.97(15) . . ?
O8 Y1 O11 126.60(13) . . ?
O10 Y1 O11 51.47(13) . . ?
O1 Y1 O11 76.61(14) . . ?
O13 Y1 O11 143.65(14) . . ?
O2 Y1 O11 77.38(13) . . ?
O5 Y1 O14 125.65(13) . . ?
O8 Y1 O14 81.04(17) . . ?
O10 Y1 O14 140.33(17) . . ?
O1 Y1 O14 72.89(13) . . ?
O13 Y1 O14 51.33(12) . . ?
O2 Y1 O14 73.88(17) . . ?
O11 Y1 O14 146.78(15) . . ?
O5 Y1 O4 52.78(15) . . ?
O8 Y1 O4 120.13(14) . . ?
O10 Y1 O4 110.15(16) . . ?
O1 Y1 O4 119.41(12) . . ?
O13 Y1 O4 68.91(15) . . ?
O2 Y1 O4 69.34(13) . . ?
O11 Y1 O4 74.81(15) . . ?
O14 Y1 O4 109.37(16) . . ?
O5 Y1 O7 120.30(15) . . ?
O8 Y1 O7 52.01(14) . . ?
O10 Y1 O7 69.42(16) . . ?
O1 Y1 O7 68.37(12) . . ?
O13 Y1 O7 106.88(15) . . ?
O2 Y1 O7 117.71(13) . . ?
O11 Y1 O7 109.42(14) . . ?
O14 Y1 O7 70.97(17) . . ?
O4 Y1 O7 172.14(13) . . ?
O5 Y1 N2 26.77(15) . . ?
O8 Y1 N2 95.76(16) . . ?
O10 Y1 N2 96.50(17) . . ?
O1 Y1 N2 144.27(14) . . ?
O13 Y1 N2 67.81(13) . . ?
O2 Y1 N2 95.57(14) . . ?
O11 Y1 N2 80.71(14) . . ?
O14 Y1 N2 118.13(14) . . ?
O4 Y1 N2 26.25(14) . . ?
O7 Y1 N2 146.41(15) . . ?
O5 Y1 N1 146.29(15) . . ?
O8 Y1 N1 140.38(15) . . ?
O10 Y1 N1 110.11(15) . . ?
O1 Y1 N1 26.55(12) . . ?
O13 Y1 N1 103.19(14) . . ?
O2 Y1 N1 26.37(12) . . ?
O11 Y1 N1 77.35(13) . . ?
O14 Y1 N1 69.49(15) . . ?
O4 Y1 N1 94.92(13) . . ?
O7 Y1 N1 92.51(13) . . ?
N2 Y1 N1 121.08(15) . . ?
N10 Zn1 N7 97.17(14) . . ?
N10 Zn1 N6 93.32(15) . . ?
N7 Zn1 N6 77.71(14) . . ?
N10 Zn1 N11 77.59(14) . . ?
N7 Zn1 N11 172.95(14) . . ?
N6 Zn1 N11 97.74(15) . . ?
N10 Zn1 N9 170.34(14) . . ?
N7 Zn1 N9 90.36(14) . . ?
N6 Zn1 N9 94.19(13) . . ?
N11 Zn1 N9 95.38(14) . . ?
N10 Zn1 N8 96.03(14) . . ?
N7 Zn1 N8 95.38(13) . . ?
N6 Zn1 N8 169.02(14) . . ?
N11 Zn1 N8 89.90(14) . . ?
N9 Zn1 N8 77.16(14) . . ?
N1 O1 Y1 95.5(3) . . ?
N1 O2 Y1 95.3(3) . . ?
N2 O4 Y1 94.5(3) . . ?
N2 O5 Y1 96.5(3) . . ?
N3 O7 Y1 94.3(3) . . ?
N3 O8 Y1 97.4(3) . . ?
N4 O10 Y1 97.3(3) . . ?
N4 O11 Y1 96.2(3) . . ?
N5 O13 Y1 97.8(3) . . ?
N5 O14 Y1 96.4(3) . . ?
O3 N1 O2 122.5(4) . . ?
O3 N1 O1 121.6(5) . . ?
O2 N1 O1 115.9(4) . . ?
O3 N1 Y1 173.6(4) . . ?
O2 N1 Y1 58.4(2) . . ?
O1 N1 Y1 57.9(2) . . ?
O6 N2 O4 122.6(6) . . ?
O6 N2 O5 122.2(5) . . ?
O4 N2 O5 115.2(4) . . ?
O6 N2 Y1 172.0(4) . . ?
O4 N2 Y1 59.3(2) . . ?
O5 N2 Y1 56.7(2) . . ?
O9 N3 O7 121.9(5) . . ?
O9 N3 O8 121.9(5) . . ?
O7 N3 O8 116.2(4) . . ?
O9 N3 Y1 177.1(4) . . ?
O7 N3 Y1 59.7(2) . . ?
O8 N3 Y1 56.6(2) . . ?
O12 N4 O10 122.6(5) . . ?
O12 N4 O11 122.6(5) . . ?
O10 N4 O11 114.8(4) . . ?
O12 N4 Y1 176.2(4) . . ?
O10 N4 Y1 57.1(2) . . ?
O11 N4 Y1 57.9(2) . . ?
O15 N5 O13 122.7(5) . . ?
O15 N5 O14 122.9(5) . . ?
O13 N5 O14 114.5(4) . . ?
O15 N5 Y1 179.0(4) . . ?
O13 N5 Y1 56.8(2) . . ?
O14 N5 Y1 57.7(2) . . ?
C1 N6 C12 118.4(4) . . ?
C1 N6 Zn1 128.4(3) . . ?
C12 N6 Zn1 113.2(3) . . ?
C10 N7 C11 119.1(4) . . ?
C10 N7 Zn1 128.0(3) . . ?
C11 N7 Zn1 112.8(3) . . ?
C13 N8 C24 118.0(4) . . ?
C13 N8 Zn1 128.5(3) . . ?
C24 N8 Zn1 113.4(3) . . ?
C22 N9 C23 117.8(4) . . ?
C22 N9 Zn1 128.1(3) . . ?
C23 N9 Zn1 113.9(3) . . ?
C25 N10 C36 118.6(4) . . ?
C25 N10 Zn1 128.0(3) . . ?
C36 N10 Zn1 113.4(3) . . ?
C34 N11 C35 118.4(4) . . ?
C34 N11 Zn1 128.3(3) . . ?
C35 N11 Zn1 113.0(3) . . ?
N6 C1 C2 123.1(5) . . ?
N6 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C12 C4 C3 117.1(4) . . ?
C12 C4 C5 119.3(4) . . ?
C3 C4 C5 123.5(4) . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 120.6(5) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C8 C7 C11 117.1(4) . . ?
C8 C7 C6 123.9(5) . . ?
C11 C7 C6 119.1(4) . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 119.2(5) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
N7 C10 C9 122.5(4) . . ?
N7 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
N7 C11 C7 121.9(4) . . ?
N7 C11 C12 118.4(4) . . ?
C7 C11 C12 119.7(4) . . ?
N6 C12 C4 122.5(4) . . ?
N6 C12 C11 117.8(4) . . ?
C4 C12 C11 119.7(4) . . ?
N8 C13 C14 123.2(5) . . ?
N8 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C24 C16 C15 117.4(4) . . ?
C24 C16 C17 119.5(4) . . ?
C15 C16 C17 123.1(4) . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 121.5(5) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C20 C19 C23 116.9(5) . . ?
C20 C19 C18 124.0(5) . . ?
C23 C19 C18 119.1(5) . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 118.5(5) . . ?
C20 C21 H21A 120.8 . . ?
C22 C21 H21A 120.8 . . ?
N9 C22 C21 123.3(5) . . ?
N9 C22 H22A 118.3 . . ?
C21 C22 H22A 118.3 . . ?
N9 C23 C19 123.0(4) . . ?
N9 C23 C24 117.7(4) . . ?
C19 C23 C24 119.3(4) . . ?
N8 C24 C16 122.6(4) . . ?
N8 C24 C23 117.6(4) . . ?
C16 C24 C23 119.8(4) . . ?
N10 C25 C26 122.3(5) . . ?
N10 C25 H25A 118.8 . . ?
C26 C25 H25A 118.8 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26A 120 . . ?
C25 C26 H26A 120 . . ?
C26 C27 C28 119.6(5) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C27 C28 C36 117.2(5) . . ?
C27 C28 C29 124.1(5) . . ?
C36 C28 C29 118.7(5) . . ?
C30 C29 C28 121.2(5) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C29 C30 C31 121.2(5) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C32 C31 C35 116.9(5) . . ?
C32 C31 C30 123.6(5) . . ?
C35 C31 C30 119.5(5) . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 119.1(5) . . ?
C32 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
N11 C34 C33 122.4(5) . . ?
N11 C34 H34A 118.8 . . ?
C33 C34 H34A 118.8 . . ?
N11 C35 C31 122.8(4) . . ?
N11 C35 C36 117.8(4) . . ?
C31 C35 C36 119.4(4) . . ?
N10 C36 C28 122.3(4) . . ?
N10 C36 C35 117.7(4) . . ?
C28 C36 C35 120.0(4) . . ?
N12 C37 C38 177.2(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N13 C39 C40 176.3(17) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N14 C41 C42 171(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N132 C392 C402 131(4) . . ?
C392 C402 H40D 109.5 . . ?
C392 C402 H40E 109.5 . . ?
H40D C402 H40E 109.5 . . ?
C392 C402 H40F 109.5 . . ?
H40D C402 H40F 109.5 . . ?
H40E C402 H40F 109.5 . . ?
N142 C412 C422 168(5) . . ?
C412 C422 H42D 109.5 . . ?
C412 C422 H42E 109.5 . . ?
H42D C422 H42E 109.5 . . ?
C412 C422 H42F 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A N14 0.95 2.75 3.497(18) 135.8 . yes
C13 H13A O13 0.95 2.61 3.335(6) 133.8 2_565 yes
C14 H14A O4 0.95 2.59 3.293(7) 131 2_565 yes
C21 H21A O5 0.95 2.62 3.215(7) 120.9 . yes
C22 H22A O5 0.95 2.55 3.195(6) 125.6 . yes
C25 H25A N13 0.95 2.5 3.299(17) 141.6 4_456 yes
C25 H25A N132 0.95 2.77 3.60(3) 146 4_456 yes

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NiY_3MeCN_100K
_database_code_depnum_ccdc_archive 'CCDC 2295272'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2022-07-27T09:53:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 N6 Ni, N5 O15 Y, 3(C2 H3 N)'
_chemical_formula_sum            'C42 H33 N14 Ni O15 Y'
_chemical_formula_weight         1121.44
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.6828(4)
_cell_length_b                   17.3643(6)
_cell_length_c                   21.4063(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4714.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9521
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      29.42

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_F_000             2280
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.688   17.353   21.399   89.981   90.001   89.993
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.708
_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_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_T_max  0.7462
_shelx_estimated_absorpt_T_min   0.628
_shelx_estimated_absorpt_T_max   0.772

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_number            60288
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         31.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.944
_reflns_Friedel_coverage         0.8
_reflns_number_total             15187
_reflns_number_gt                12695
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15187
_refine_ls_number_parameters     648
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.456(4)
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.073

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Y1 Y -0.12398(2) 0.52576(2) 0.23147(2) 0.01548(6) Uani 1 1 d . . . . .
Ni1 Ni 0.25416(3) 0.47586(2) -0.02227(2) 0.01373(8) Uani 1 1 d . . . . .
O1 O -0.29193(18) 0.59162(13) 0.22202(12) 0.0219(5) Uani 1 1 d . . . . .
O2 O -0.16170(18) 0.65860(14) 0.25776(12) 0.0243(5) Uani 1 1 d . . . . .
O3 O -0.3203(2) 0.70644(15) 0.25886(15) 0.0392(7) Uani 1 1 d . . . . .
O4 O 0.03765(18) 0.60333(14) 0.23332(12) 0.0256(5) Uani 1 1 d . . . . .
O5 O 0.0502(2) 0.48291(16) 0.20887(12) 0.0311(6) Uani 1 1 d . . . . .
O6 O 0.19273(19) 0.54951(18) 0.22900(15) 0.0429(8) Uani 1 1 d . . . . .
O7 O -0.27453(18) 0.43277(13) 0.23038(13) 0.0271(5) Uani 1 1 d . . . . .
O8 O -0.1203(2) 0.38989(13) 0.25522(11) 0.0259(5) Uani 1 1 d . . . . .
O9 O -0.2562(2) 0.31343(13) 0.25995(13) 0.0344(6) Uani 1 1 d . . . . .
O10 O -0.1425(3) 0.46657(15) 0.12974(12) 0.0392(7) Uani 1 1 d . . . . .
O11 O -0.1131(2) 0.58803(14) 0.12951(11) 0.0271(5) Uani 1 1 d . . . . .
O12 O -0.1191(2) 0.52594(17) 0.04111(11) 0.0371(6) Uani 1 1 d . . . . .
O13 O -0.03766(18) 0.51882(17) 0.33222(11) 0.0262(5) Uani 1 1 d . . . . .
O14 O -0.20667(18) 0.52188(19) 0.33432(11) 0.0314(6) Uani 1 1 d . . . . .
O15 O -0.1186(2) 0.51154(17) 0.42174(11) 0.0362(7) Uani 1 1 d . . . . .
N1 N -0.2600(2) 0.65456(15) 0.24685(13) 0.0228(6) Uani 1 1 d . . . . .
N2 N 0.0974(2) 0.54578(18) 0.22368(14) 0.0260(6) Uani 1 1 d . . . . .
N3 N -0.2189(2) 0.37665(16) 0.24879(13) 0.0234(6) Uani 1 1 d . . . . .
N4 N -0.1243(2) 0.52703(18) 0.09809(12) 0.0245(5) Uani 1 1 d . . . . .
N5 N -0.1206(2) 0.51763(17) 0.36477(12) 0.0227(5) Uani 1 1 d . . . . .
N6 N 0.2117(2) 0.56710(15) 0.03594(13) 0.0164(5) Uani 1 1 d . . . . .
N7 N 0.39054(19) 0.48470(14) 0.03198(11) 0.0151(5) Uani 1 1 d . . . . .
N8 N 0.3030(2) 0.37542(15) -0.06891(12) 0.0150(5) Uani 1 1 d . . . . .
N9 N 0.1978(2) 0.39127(15) 0.03902(12) 0.0160(5) Uani 1 1 d . . . . .
N10 N 0.3033(2) 0.55248(15) -0.09131(13) 0.0162(5) Uani 1 1 d . . . . .
N11 N 0.1196(2) 0.47818(16) -0.07854(11) 0.0166(5) Uani 1 1 d . . . . .
C1 C 0.1226(3) 0.60722(17) 0.03720(15) 0.0194(6) Uani 1 1 d . . . . .
H1A H 0.069029 0.595136 0.007782 0.023 Uiso 1 1 calc R U . . .
C2 C 0.1044(3) 0.66675(19) 0.08020(16) 0.0219(7) Uani 1 1 d . . . . .
H2A H 0.039355 0.693906 0.079953 0.026 Uiso 1 1 calc R U . . .
C3 C 0.1814(3) 0.68533(19) 0.12257(16) 0.0213(7) Uani 1 1 d . . . . .
H3A H 0.169858 0.725257 0.152138 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2773(3) 0.64500(18) 0.12201(15) 0.0184(6) Uani 1 1 d . . . . .
C5 C 0.3615(3) 0.65984(19) 0.16472(16) 0.0228(7) Uani 1 1 d . . . . .
H5A H 0.354513 0.700471 0.19415 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4506(3) 0.6175(2) 0.16423(16) 0.0234(7) Uani 1 1 d . . . . .
H6A H 0.505015 0.628416 0.193443 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4644(3) 0.55580(19) 0.11978(15) 0.0192(6) Uani 1 1 d . . . . .
C8 C 0.5548(3) 0.5090(2) 0.11675(16) 0.0223(7) Uani 1 1 d . . . . .
H8A H 0.611563 0.517083 0.144965 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5606(3) 0.4517(2) 0.07282(16) 0.0222(7) Uani 1 1 d . . . . .
H9A H 0.620539 0.418971 0.07098 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4766(2) 0.44167(19) 0.03042(15) 0.0189(6) Uani 1 1 d . . . . .
H10A H 0.482094 0.402571 -0.000445 0.023 Uiso 1 1 calc R U . . .
C11 C 0.3839(2) 0.54118(16) 0.07600(14) 0.0156(6) Uani 1 1 d . . . . .
C12 C 0.2883(2) 0.58615(17) 0.07777(14) 0.0149(6) Uani 1 1 d . . . . .
C13 C 0.3496(2) 0.36826(19) -0.12394(15) 0.0186(6) Uani 1 1 d . . . . .
H13A H 0.364644 0.413535 -0.147209 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3778(3) 0.29654(19) -0.14942(15) 0.0226(7) Uani 1 1 d . . . . .
H14A H 0.41026 0.293646 -0.189351 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3580(2) 0.23108(19) -0.11607(16) 0.0211(7) Uani 1 1 d . . . . .
H15A H 0.377582 0.182249 -0.132366 0.025 Uiso 1 1 calc R U . . .
C16 C 0.3083(2) 0.23636(18) -0.05741(16) 0.0174(6) Uani 1 1 d . . . . .
C17 C 0.2847(3) 0.17088(18) -0.01898(17) 0.0214(7) Uani 1 1 d . . . . .
H17A H 0.30559 0.121036 -0.03248 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2337(3) 0.17861(18) 0.03582(16) 0.0217(7) Uani 1 1 d . . . . .
H18A H 0.2185 0.134215 0.060149 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2018(2) 0.25331(18) 0.05798(15) 0.0178(6) Uani 1 1 d . . . . .
C20 C 0.1466(3) 0.2651(2) 0.11378(16) 0.0225(7) Uani 1 1 d . . . . .
H20A H 0.12907 0.222606 0.139741 0.027 Uiso 1 1 calc R U . . .
C21 C 0.1180(3) 0.3384(2) 0.13078(15) 0.0236(7) Uani 1 1 d . . . . .
H21A H 0.080101 0.346999 0.168392 0.028 Uiso 1 1 calc R U . . .
C22 C 0.1454(3) 0.40016(19) 0.09216(15) 0.0203(7) Uani 1 1 d . . . . .
H22A H 0.125516 0.450674 0.104504 0.024 Uiso 1 1 calc R U . . .
C23 C 0.2261(2) 0.31876(17) 0.02224(14) 0.0147(6) Uani 1 1 d . . . . .
C24 C 0.2811(2) 0.31004(17) -0.03612(14) 0.0144(6) Uani 1 1 d . . . . .
C25 C 0.3920(3) 0.59297(18) -0.09454(16) 0.0201(7) Uani 1 1 d . . . . .
H25A H 0.442906 0.587153 -0.062333 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4132(3) 0.64385(19) -0.14363(17) 0.0229(7) Uani 1 1 d . . . . .
H26A H 0.476587 0.672953 -0.143788 0.027 Uiso 1 1 calc R U . . .
C27 C 0.3425(3) 0.6516(2) -0.19131(16) 0.0243(7) Uani 1 1 d . . . . .
H27A H 0.356957 0.685216 -0.225236 0.029 Uiso 1 1 calc R U . . .
C28 C 0.2478(3) 0.60918(17) -0.18972(15) 0.0197(6) Uani 1 1 d . . . . .
C29 C 0.1689(3) 0.6124(2) -0.23768(18) 0.0272(7) Uani 1 1 d . . . . .
H29A H 0.180714 0.643456 -0.273567 0.033 Uiso 1 1 calc R U . . .
C30 C 0.0776(3) 0.5719(2) -0.23266(18) 0.0275(7) Uani 1 1 d . . . . .
H30A H 0.026442 0.5751 -0.264955 0.033 Uiso 1 1 calc R U . . .
C31 C 0.0578(3) 0.5246(2) -0.17941(15) 0.0229(6) Uani 1 1 d . . . . .
C32 C -0.0367(3) 0.4840(2) -0.17012(18) 0.0278(8) Uani 1 1 d . . . . .
H32A H -0.090397 0.484996 -0.201049 0.033 Uiso 1 1 calc R U . . .
C33 C -0.0508(3) 0.4431(2) -0.11625(18) 0.0279(8) Uani 1 1 d . . . . .
H33A H -0.114682 0.415905 -0.109394 0.033 Uiso 1 1 calc R U . . .
C34 C 0.0293(3) 0.44142(19) -0.07109(16) 0.0211(7) Uani 1 1 d . . . . .
H34A H 0.018158 0.412837 -0.033826 0.025 Uiso 1 1 calc R U . . .
C35 C 0.1340(2) 0.51947(19) -0.13171(13) 0.0166(5) Uani 1 1 d . . . . .
C36 C 0.2315(2) 0.56146(17) -0.13786(14) 0.0163(6) Uani 1 1 d . . . . .
N12 N 0.5014(3) 0.2555(2) 0.0540(2) 0.0439(9) Uani 1 1 d . . . . .
C37 C 0.5273(3) 0.2496(2) 0.1045(2) 0.0345(9) Uani 1 1 d . . . . .
C38 C 0.5625(4) 0.2404(4) 0.1691(2) 0.0584(15) Uani 1 1 d . . . . .
H38A H 0.589641 0.289591 0.184696 0.088 Uiso 1 1 calc R U . . .
H38B H 0.61846 0.201493 0.170896 0.088 Uiso 1 1 calc R U . . .
H38C H 0.503017 0.223804 0.195047 0.088 Uiso 1 1 calc R U . . .
N13 N 0.0645(6) 0.8338(5) -0.0019(4) 0.0597(8) Uiso 0.677(5) 1 d D U P A 1
C39 C 0.1200(8) 0.8080(8) -0.0400(5) 0.0597(8) Uiso 0.677(5) 1 d D U P A 1
C40 C 0.1798(7) 0.7744(5) -0.0903(4) 0.0597(8) Uiso 0.677(5) 1 d D U P A 1
H40A H 0.209865 0.725242 -0.076613 0.09 Uiso 0.677(5) 1 calc R U P A 1
H40B H 0.236868 0.809488 -0.102361 0.09 Uiso 0.677(5) 1 calc R U P A 1
H40C H 0.13344 0.765668 -0.126246 0.09 Uiso 0.677(5) 1 calc R U P A 1
N14 N -0.0130(5) 0.6687(4) -0.0897(3) 0.0597(8) Uiso 0.677(5) 1 d D U P A 1
C41 C -0.0961(7) 0.6519(5) -0.0840(4) 0.0597(8) Uiso 0.677(5) 1 d D U P A 1
C42 C -0.2052(6) 0.6243(5) -0.0827(4) 0.0597(8) Uiso 0.677(5) 1 d D U P A 1
H42A H -0.253404 0.668311 -0.084135 0.09 Uiso 0.677(5) 1 calc R U P A 1
H42B H -0.217285 0.594957 -0.044254 0.09 Uiso 0.677(5) 1 calc R U P A 1
H42C H -0.21781 0.591003 -0.118944 0.09 Uiso 0.677(5) 1 calc R U P A 1
N132 N 0.0986(12) 0.8441(9) 0.0095(7) 0.0597(8) Uiso 0.323(5) 1 d D U P A 2
C392 C 0.1368(16) 0.8131(17) -0.0335(11) 0.0597(8) Uiso 0.323(5) 1 d D U P A 2
C402 C 0.2125(14) 0.7736(11) -0.0735(8) 0.0597(8) Uiso 0.323(5) 1 d D U P A 2
H42D H 0.174809 0.739927 -0.102684 0.09 Uiso 0.323(5) 1 calc R U P A 2
H42E H 0.260276 0.74267 -0.047731 0.09 Uiso 0.323(5) 1 calc R U P A 2
H42F H 0.253393 0.811704 -0.097092 0.09 Uiso 0.323(5) 1 calc R U P A 2
N142 N -0.0925(11) 0.7487(8) -0.0082(7) 0.0597(8) Uiso 0.323(5) 1 d D U P A 2
C412 C -0.1209(14) 0.6978(9) -0.0393(7) 0.0597(8) Uiso 0.323(5) 1 d D U P A 2
C422 C -0.1579(16) 0.6434(10) -0.0822(8) 0.0597(8) Uiso 0.323(5) 1 d D U P A 2
H42K H -0.217408 0.665072 -0.105472 0.09 Uiso 0.323(5) 1 calc R U P A 2
H42L H -0.180879 0.597126 -0.059834 0.09 Uiso 0.323(5) 1 calc R U P A 2
H42M H -0.101162 0.629954 -0.111304 0.09 Uiso 0.323(5) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Y1 O5 2.380(2) . ?
Y1 O8 2.414(2) . ?
Y1 O10 2.419(2) . ?
Y1 O13 2.422(2) . ?
Y1 O2 2.422(2) . ?
Y1 O1 2.426(2) . ?
Y1 O11 2.440(2) . ?
Y1 O14 2.440(2) . ?
Y1 O4 2.453(2) . ?
Y1 O7 2.501(2) . ?
Y1 N2 2.834(3) . ?
Y1 N1 2.844(3) . ?
Ni1 N10 2.084(3) . ?
Ni1 N6 2.086(3) . ?
Ni1 N11 2.089(2) . ?
Ni1 N7 2.089(2) . ?
Ni1 N9 2.095(3) . ?
Ni1 N8 2.103(3) . ?
O1 N1 1.281(3) . ?
O2 N1 1.271(4) . ?
O3 N1 1.209(4) . ?
O4 N2 1.271(4) . ?
O5 N2 1.285(4) . ?
O6 N2 1.216(4) . ?
O7 N3 1.266(4) . ?
O8 N3 1.278(4) . ?
O9 N3 1.219(4) . ?
O10 N4 1.271(4) . ?
O11 N4 1.263(4) . ?
O12 N4 1.222(3) . ?
O13 N5 1.261(4) . ?
O14 N5 1.274(4) . ?
O15 N5 1.224(3) . ?
N6 C1 1.328(4) . ?
N6 C12 1.362(4) . ?
N7 C10 1.324(4) . ?
N7 C11 1.363(4) . ?
N8 C13 1.324(4) . ?
N8 C24 1.363(4) . ?
N9 C22 1.327(4) . ?
N9 C23 1.358(4) . ?
N10 C25 1.329(4) . ?
N10 C36 1.359(4) . ?
N11 C34 1.321(4) . ?
N11 C35 1.358(4) . ?
C1 C2 1.403(5) . ?
C1 H1A 0.95 . ?
C2 C3 1.371(5) . ?
C2 H2A 0.95 . ?
C3 C4 1.403(5) . ?
C3 H3A 0.95 . ?
C4 C12 1.400(4) . ?
C4 C5 1.430(4) . ?
C5 C6 1.349(5) . ?
C5 H5A 0.95 . ?
C6 C7 1.443(5) . ?
C6 H6A 0.95 . ?
C7 C8 1.407(5) . ?
C7 C11 1.409(4) . ?
C8 C9 1.372(5) . ?
C8 H8A 0.95 . ?
C9 C10 1.409(5) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.443(4) . ?
C13 C14 1.406(5) . ?
C13 H13A 0.95 . ?
C14 C15 1.366(5) . ?
C14 H14A 0.95 . ?
C15 C16 1.408(5) . ?
C15 H15A 0.95 . ?
C16 C24 1.401(4) . ?
C16 C17 1.435(5) . ?
C17 C18 1.347(5) . ?
C17 H17A 0.95 . ?
C18 C19 1.439(5) . ?
C18 H18A 0.95 . ?
C19 C20 1.399(5) . ?
C19 C23 1.404(4) . ?
C20 C21 1.372(5) . ?
C20 H20A 0.95 . ?
C21 C22 1.398(5) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.439(4) . ?
C25 C26 1.399(5) . ?
C25 H25A 0.95 . ?
C26 C27 1.365(5) . ?
C26 H26A 0.95 . ?
C27 C28 1.408(5) . ?
C27 H27A 0.95 . ?
C28 C36 1.401(4) . ?
C28 C29 1.435(5) . ?
C29 C30 1.359(5) . ?
C29 H29A 0.95 . ?
C30 C31 1.427(5) . ?
C30 H30A 0.95 . ?
C31 C32 1.405(5) . ?
C31 C35 1.409(4) . ?
C32 C33 1.366(5) . ?
C32 H32A 0.95 . ?
C33 C34 1.402(5) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.441(4) . ?
N12 C37 1.134(6) . ?
C37 C38 1.463(7) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
N13 C39 1.167(8) . ?
C39 C40 1.441(9) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
N14 C41 1.101(8) . ?
C41 C42 1.464(9) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
N132 C392 1.171(11) . ?
C392 C402 1.459(12) . ?
C402 H42D 0.98 . ?
C402 H42E 0.98 . ?
C402 H42F 0.98 . ?
N142 C412 1.163(11) . ?
C412 C422 1.399(11) . ?
C422 H42K 0.98 . ?
C422 H42L 0.98 . ?
C422 H42M 0.98 . ?

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
O5 Y1 O8 73.72(9) . . ?
O5 Y1 O10 76.98(10) . . ?
O8 Y1 O10 77.07(9) . . ?
O5 Y1 O13 75.28(9) . . ?
O8 Y1 O13 75.83(9) . . ?
O10 Y1 O13 145.53(10) . . ?
O5 Y1 O2 121.88(9) . . ?
O8 Y1 O2 152.33(8) . . ?
O10 Y1 O2 126.48(9) . . ?
O13 Y1 O2 85.97(9) . . ?
O5 Y1 O1 160.92(9) . . ?
O8 Y1 O1 119.67(8) . . ?
O10 Y1 O1 92.28(10) . . ?
O13 Y1 O1 119.64(8) . . ?
O2 Y1 O1 52.92(8) . . ?
O5 Y1 O11 84.50(9) . . ?
O8 Y1 O11 128.35(8) . . ?
O10 Y1 O11 52.31(8) . . ?
O13 Y1 O11 142.49(9) . . ?
O2 Y1 O11 78.29(8) . . ?
O1 Y1 O11 76.48(9) . . ?
O5 Y1 O14 125.00(9) . . ?
O8 Y1 O14 77.95(10) . . ?
O10 Y1 O14 139.35(10) . . ?
O13 Y1 O14 52.35(7) . . ?
O2 Y1 O14 74.43(10) . . ?
O1 Y1 O14 73.19(8) . . ?
O11 Y1 O14 147.56(9) . . ?
O5 Y1 O4 53.09(9) . . ?
O8 Y1 O4 121.15(8) . . ?
O10 Y1 O4 109.22(10) . . ?
O13 Y1 O4 68.60(9) . . ?
O2 Y1 O4 68.80(8) . . ?
O1 Y1 O4 118.44(8) . . ?
O11 Y1 O4 73.97(9) . . ?
O14 Y1 O4 111.08(9) . . ?
O5 Y1 O7 120.32(9) . . ?
O8 Y1 O7 52.08(8) . . ?
O10 Y1 O7 69.08(10) . . ?
O13 Y1 O7 108.74(9) . . ?
O2 Y1 O7 117.79(8) . . ?
O1 Y1 O7 68.48(8) . . ?
O11 Y1 O7 108.73(9) . . ?
O14 Y1 O7 70.27(9) . . ?
O4 Y1 O7 173.08(8) . . ?
O5 Y1 N2 26.76(9) . . ?
O8 Y1 N2 96.51(9) . . ?
O10 Y1 N2 95.49(10) . . ?
O13 Y1 N2 67.09(8) . . ?
O2 Y1 N2 95.31(8) . . ?
O1 Y1 N2 143.81(8) . . ?
O11 Y1 N2 80.61(9) . . ?
O14 Y1 N2 118.84(8) . . ?
O4 Y1 N2 26.59(8) . . ?
O7 Y1 N2 146.63(8) . . ?
O5 Y1 N1 146.34(9) . . ?
O8 Y1 N1 139.10(9) . . ?
O10 Y1 N1 112.28(9) . . ?
O13 Y1 N1 102.14(9) . . ?
O2 Y1 N1 26.40(8) . . ?
O1 Y1 N1 26.65(8) . . ?
O11 Y1 N1 77.84(8) . . ?
O14 Y1 N1 69.90(9) . . ?
O4 Y1 N1 94.21(8) . . ?
O7 Y1 N1 92.61(8) . . ?
N2 Y1 N1 120.76(9) . . ?
N10 Ni1 N6 90.91(10) . . ?
N10 Ni1 N11 79.80(10) . . ?
N6 Ni1 N11 96.84(10) . . ?
N10 Ni1 N7 95.73(10) . . ?
N6 Ni1 N7 79.97(10) . . ?
N11 Ni1 N7 174.51(10) . . ?
N10 Ni1 N9 173.58(10) . . ?
N6 Ni1 N9 94.03(10) . . ?
N11 Ni1 N9 95.52(10) . . ?
N7 Ni1 N9 89.18(10) . . ?
N10 Ni1 N8 96.02(11) . . ?
N6 Ni1 N8 171.65(10) . . ?
N11 Ni1 N8 89.00(10) . . ?
N7 Ni1 N8 94.66(10) . . ?
N9 Ni1 N8 79.41(10) . . ?
N1 O1 Y1 95.18(17) . . ?
N1 O2 Y1 95.66(17) . . ?
N2 O4 Y1 93.66(18) . . ?
N2 O5 Y1 96.71(18) . . ?
N3 O7 Y1 93.92(18) . . ?
N3 O8 Y1 97.73(18) . . ?
N4 O10 Y1 96.39(18) . . ?
N4 O11 Y1 95.65(18) . . ?
N5 O13 Y1 96.66(17) . . ?
N5 O14 Y1 95.44(18) . . ?
O3 N1 O2 122.7(3) . . ?
O3 N1 O1 121.6(3) . . ?
O2 N1 O1 115.7(3) . . ?
O3 N1 Y1 173.8(2) . . ?
O2 N1 Y1 57.94(15) . . ?
O1 N1 Y1 58.17(14) . . ?
O6 N2 O4 122.4(3) . . ?
O6 N2 O5 122.1(3) . . ?
O4 N2 O5 115.5(3) . . ?
O6 N2 Y1 170.4(3) . . ?
O4 N2 Y1 59.75(15) . . ?
O5 N2 Y1 56.53(15) . . ?
O9 N3 O7 122.5(3) . . ?
O9 N3 O8 121.4(3) . . ?
O7 N3 O8 116.1(3) . . ?
O9 N3 Y1 175.8(2) . . ?
O7 N3 Y1 60.05(15) . . ?
O8 N3 Y1 56.18(15) . . ?
O12 N4 O11 122.6(3) . . ?
O12 N4 O10 122.0(3) . . ?
O11 N4 O10 115.4(3) . . ?
O12 N4 Y1 176.6(3) . . ?
O11 N4 Y1 58.24(15) . . ?
O10 N4 Y1 57.36(15) . . ?
O15 N5 O13 122.3(3) . . ?
O15 N5 O14 122.1(3) . . ?
O13 N5 O14 115.5(2) . . ?
O15 N5 Y1 177.9(2) . . ?
O13 N5 Y1 57.34(15) . . ?
O14 N5 Y1 58.21(15) . . ?
C1 N6 C12 117.8(3) . . ?
C1 N6 Ni1 129.1(2) . . ?
C12 N6 Ni1 113.2(2) . . ?
C10 N7 C11 118.3(3) . . ?
C10 N7 Ni1 128.9(2) . . ?
C11 N7 Ni1 112.71(19) . . ?
C13 N8 C24 118.1(3) . . ?
C13 N8 Ni1 129.2(2) . . ?
C24 N8 Ni1 112.73(19) . . ?
C22 N9 C23 117.9(3) . . ?
C22 N9 Ni1 128.8(2) . . ?
C23 N9 Ni1 113.2(2) . . ?
C25 N10 C36 118.0(3) . . ?
C25 N10 Ni1 128.9(2) . . ?
C36 N10 Ni1 113.1(2) . . ?
C34 N11 C35 118.2(3) . . ?
C34 N11 Ni1 129.0(2) . . ?
C35 N11 Ni1 112.59(19) . . ?
N6 C1 C2 122.7(3) . . ?
N6 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C12 C4 C3 117.2(3) . . ?
C12 C4 C5 119.3(3) . . ?
C3 C4 C5 123.5(3) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C8 C7 C11 117.1(3) . . ?
C8 C7 C6 123.9(3) . . ?
C11 C7 C6 119.0(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
N7 C10 C9 122.5(3) . . ?
N7 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
N7 C11 C7 123.0(3) . . ?
N7 C11 C12 117.4(3) . . ?
C7 C11 C12 119.6(3) . . ?
N6 C12 C4 123.4(3) . . ?
N6 C12 C11 116.8(3) . . ?
C4 C12 C11 119.8(3) . . ?
N8 C13 C14 122.8(3) . . ?
N8 C13 H13A 118.6 . . ?
C14 C13 H13A 118.6 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C24 C16 C15 117.4(3) . . ?
C24 C16 C17 119.1(3) . . ?
C15 C16 C17 123.6(3) . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C23 117.2(3) . . ?
C20 C19 C18 123.6(3) . . ?
C23 C19 C18 119.2(3) . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
N9 C22 C21 122.8(3) . . ?
N9 C22 H22A 118.6 . . ?
C21 C22 H22A 118.6 . . ?
N9 C23 C19 123.2(3) . . ?
N9 C23 C24 117.1(3) . . ?
C19 C23 C24 119.6(3) . . ?
N8 C24 C16 122.9(3) . . ?
N8 C24 C23 117.3(3) . . ?
C16 C24 C23 119.9(3) . . ?
N10 C25 C26 122.4(3) . . ?
N10 C25 H25A 118.8 . . ?
C26 C25 H25A 118.8 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 119.4(3) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
C36 C28 C27 117.0(3) . . ?
C36 C28 C29 119.1(3) . . ?
C27 C28 C29 123.8(3) . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C32 C31 C35 116.8(3) . . ?
C32 C31 C30 123.5(3) . . ?
C35 C31 C30 119.6(3) . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33A 120 . . ?
C34 C33 H33A 120 . . ?
N11 C34 C33 122.3(3) . . ?
N11 C34 H34A 118.8 . . ?
C33 C34 H34A 118.8 . . ?
N11 C35 C31 123.3(3) . . ?
N11 C35 C36 117.3(3) . . ?
C31 C35 C36 119.4(3) . . ?
N10 C36 C28 123.3(3) . . ?
N10 C36 C35 116.7(3) . . ?
C28 C36 C35 119.9(3) . . ?
N12 C37 C38 178.5(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N13 C39 C40 174.6(11) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N14 C41 C42 173.5(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N132 C392 C402 162(2) . . ?
C392 C402 H42D 109.5 . . ?
C392 C402 H42E 109.5 . . ?
H42D C402 H42E 109.5 . . ?
C392 C402 H42F 109.5 . . ?
H42D C402 H42F 109.5 . . ?
H42E C402 H42F 109.5 . . ?
N142 C412 C422 172.9(19) . . ?
C412 C422 H42K 109.5 . . ?
C412 C422 H42L 109.5 . . ?
H42K C422 H42L 109.5 . . ?
C412 C422 H42M 109.5 . . ?
H42K C422 H42M 109.5 . . ?
H42L C422 H42M 109.5 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoNdPhen_390_100K
_database_code_depnum_ccdc_archive 'CCDC 2295281'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2023-01-25T17:00:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, C12 H8 N7 Nd O15'
_chemical_formula_sum            'C48 H32 Co N13 Nd O15'
_chemical_formula_weight         1234.03
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.453(4)
_cell_length_b                   17.820(6)
_cell_length_c                   22.217(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4930(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7987
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.25

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             2472
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.439   17.772   22.198   90.104   90.086   90.084
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.462
_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_absorpt_correction_T_min  0.5697
_exptl_absorpt_correction_T_max  0.7412
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.844

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.139
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_number            34180
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         20.815
_diffrn_reflns_theta_full        20.815
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     1
_reflns_Friedel_coverage         0.77
_reflns_number_total             5162
_reflns_number_gt                4944
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.1000P)²+200.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0033(9)
_refine_ls_number_reflns         5162
_refine_ls_number_parameters     695
_refine_ls_number_restraints     461
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.1429
_refine_ls_wR_factor_ref         0.3452
_refine_ls_wR_factor_gt          0.3434
_refine_ls_goodness_of_fit_ref   1.438
_refine_ls_restrained_S_all      1.384
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(10)
_refine_diff_density_max         3.072
_refine_diff_density_min         -2.798
_refine_diff_density_rms         0.277

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 0.61917(18) 0.50958(15) 0.47836(12) 0.0365(10) Uani 1 1 d . . . . .
Co1 Co 0.2393(5) 0.4750(4) 0.7045(3) 0.039(2) Uani 1 1 d . . . . .
O1 O 0.692(3) 0.3867(18) 0.5244(18) 0.044(9) Uani 1 1 d . U . . .
O2 O 0.550(3) 0.430(2) 0.5674(19) 0.052(11) Uani 1 1 d . U . . .
O3 O 0.621(3) 0.319(2) 0.5957(18) 0.066(11) Uani 1 1 d . U . . .
O4 O 0.682(3) 0.5661(19) 0.3803(14) 0.033(8) Uani 1 1 d . U . . .
O5 O 0.529(2) 0.5062(19) 0.3715(13) 0.037(8) Uani 1 1 d . U . . .
O6 O 0.614(3) 0.5521(17) 0.2893(15) 0.039(8) Uiso 1 1 d . . . . .
O7 O 0.417(3) 0.500(2) 0.4800(16) 0.055(9) Uani 1 1 d . U . . .
O8 O 0.484(4) 0.391(3) 0.459(2) 0.072(13) Uani 1 1 d . U . . .
O9 O 0.313(3) 0.401(3) 0.4664(19) 0.072(13) Uani 1 1 d . U . . .
O10 O 0.538(2) 0.5841(18) 0.5774(15) 0.029(8) Uani 1 1 d . U . . .
O11 O 0.703(2) 0.5435(17) 0.5810(13) 0.029(8) Uani 1 1 d . U . . .
O12 O 0.639(3) 0.619(2) 0.6524(17) 0.058(11) Uani 1 1 d . U . . .
O13 O 0.667(3) 0.652(2) 0.4866(19) 0.058(11) Uani 1 1 d . U . . .
O14 O 0.518(2) 0.6295(18) 0.4509(14) 0.031(8) Uani 1 1 d . U . . .
O15 O 0.568(3) 0.747(2) 0.477(2) 0.065(11) Uani 1 1 d . U . . .
N1 N 0.218(3) 0.399(2) 0.7771(17) 0.029(10) Uani 1 1 d . U . . .
N2 N 0.398(3) 0.463(2) 0.7379(17) 0.034(10) Uani 1 1 d . U . . .
N3 N 0.217(3) 0.576(2) 0.7510(19) 0.033(10) Uiso 1 1 d . . . . .
N4 N 0.261(3) 0.563(2) 0.6425(19) 0.041(11) Uani 1 1 d . U . . .
N5 N 0.260(4) 0.388(3) 0.639(2) 0.048(12) Uani 1 1 d . U . . .
N6 N 0.079(3) 0.466(2) 0.6749(17) 0.028(10) Uani 1 1 d . U . . .
N7 N 0.835(3) 0.507(2) 0.4708(17) 0.036(8) Uani 1 1 d . U . . .
N8 N 0.719(3) 0.408(2) 0.3999(16) 0.025(9) Uani 1 1 d . U . . .
N9 N 0.616(5) 0.382(3) 0.571(2) 0.069(14) Uani 1 1 d . U . . .
N10 N 0.610(4) 0.542(2) 0.3454(19) 0.043(11) Uani 1 1 d . U . . .
N11 N 0.408(3) 0.435(2) 0.477(2) 0.052(12) Uani 1 1 d . U . . .
N12 N 0.629(4) 0.582(3) 0.603(2) 0.051(12) Uani 1 1 d . U . . .
N13 N 0.595(4) 0.670(3) 0.478(3) 0.067(14) Uani 1 1 d . U . . .
C1 C 0.120(5) 0.365(3) 0.791(2) 0.055(13) Uani 1 1 d D U . . .
H1A H 0.057235 0.37822 0.769005 0.066 Uiso 1 1 calc R U . . .
C2 C 0.115(7) 0.311(3) 0.838(3) 0.076(16) Uani 1 1 d D U . . .
H2A H 0.048321 0.288196 0.847783 0.091 Uiso 1 1 calc R U . . .
C3 C 0.211(5) 0.292(3) 0.871(3) 0.053(16) Uani 1 1 d . U . . .
H3A H 0.207821 0.25849 0.90457 0.064 Uiso 1 1 calc R U . . .
C4 C 0.312(5) 0.326(4) 0.852(3) 0.055(16) Uani 1 1 d . U . . .
C5 C 0.401(6) 0.315(4) 0.877(3) 0.08(2) Uani 1 1 d . U . . .
H5A H 0.39897 0.285043 0.912085 0.099 Uiso 1 1 calc R U . . .
C6 C 0.503(6) 0.341(4) 0.860(3) 0.063(18) Uani 1 1 d . U . . .
H6A H 0.566052 0.324906 0.87998 0.076 Uiso 1 1 calc R U . . .
C7 C 0.506(5) 0.393(3) 0.810(3) 0.059(17) Uani 1 1 d . U . . .
C8 C 0.594(5) 0.436(3) 0.794(3) 0.053(16) Uani 1 1 d . U . . .
H8A H 0.6578 0.432534 0.817678 0.064 Uiso 1 1 calc R U . . .
C9 C 0.592(4) 0.487(3) 0.741(2) 0.042(13) Uani 1 1 d . U . . .
H9A H 0.652501 0.506691 0.720947 0.051 Uiso 1 1 calc R U . . .
C10 C 0.486(3) 0.501(3) 0.7277(19) 0.037(12) Uani 1 1 d . U . . .
H10A H 0.474578 0.546625 0.706878 0.044 Uiso 1 1 calc R U . . .
C11 C 0.404(4) 0.420(3) 0.786(2) 0.040(13) Uani 1 1 d . U . . .
C12 C 0.303(4) 0.382(3) 0.807(3) 0.047(15) Uani 1 1 d . U . . .
C13 C 0.177(4) 0.584(3) 0.811(2) 0.036(12) Uani 1 1 d . U . . .
H13A H 0.163567 0.541022 0.834548 0.043 Uiso 1 1 calc R U . . .
C14 C 0.157(4) 0.651(3) 0.834(3) 0.052(16) Uani 1 1 d . U . . .
H14A H 0.13064 0.652532 0.874393 0.063 Uiso 1 1 calc R U . . .
C15 C 0.171(5) 0.714(4) 0.807(3) 0.062(17) Uani 1 1 d . U . . .
H15A H 0.16625 0.760414 0.828258 0.074 Uiso 1 1 calc R U . . .
C16 C 0.195(4) 0.714(3) 0.742(2) 0.041(13) Uani 1 1 d . U . . .
C17 C 0.208(4) 0.776(3) 0.705(3) 0.046(14) Uani 1 1 d . U . . .
H17A H 0.197135 0.825293 0.721064 0.055 Uiso 1 1 calc R U . . .
C18 C 0.237(5) 0.767(3) 0.648(3) 0.064(17) Uani 1 1 d D U . . .
H18A H 0.246205 0.809636 0.622744 0.077 Uiso 1 1 calc R U . . .
C19 C 0.255(4) 0.694(2) 0.623(2) 0.040(13) Uani 1 1 d D U . . .
C20 C 0.279(3) 0.685(3) 0.561(2) 0.025(11) Uani 1 1 d . U . . .
H20A H 0.281011 0.725674 0.533969 0.03 Uiso 1 1 calc R U . . .
C21 C 0.298(3) 0.620(2) 0.5454(19) 0.019(10) Uani 1 1 d . U . . .
H21A H 0.318487 0.611401 0.504789 0.023 Uiso 1 1 calc R U . . .
C22 C 0.291(4) 0.557(3) 0.584(2) 0.034(12) Uani 1 1 d . U . . .
H22A H 0.307904 0.508281 0.568848 0.041 Uiso 1 1 calc R U . . .
C23 C 0.244(5) 0.634(4) 0.664(2) 0.067(18) Uani 1 1 d D U . . .
C24 C 0.219(4) 0.645(3) 0.7258(19) 0.032(12) Uani 1 1 d D U . . .
C25 C 0.338(4) 0.351(3) 0.622(3) 0.044(15) Uani 1 1 d . U . . .
H25A H 0.40559 0.364985 0.638469 0.053 Uiso 1 1 calc R U . . .
C26 C 0.342(4) 0.295(3) 0.583(2) 0.035(13) Uani 1 1 d . U . . .
H26A H 0.407402 0.270078 0.573136 0.042 Uiso 1 1 calc R U . . .
C27 C 0.239(5) 0.273(3) 0.556(3) 0.058(16) Uani 1 1 d . U . . .
H27A H 0.234715 0.23202 0.528485 0.07 Uiso 1 1 calc R U . . .
C28 C 0.150(4) 0.312(3) 0.570(2) 0.046(15) Uani 1 1 d . U . . .
C29 C 0.045(4) 0.294(3) 0.548(2) 0.044(14) Uani 1 1 d . U . . .
H29A H 0.038202 0.252858 0.520475 0.053 Uiso 1 1 calc R U . . .
C30 C -0.037(6) 0.329(4) 0.562(4) 0.08(2) Uani 1 1 d . U . . .
H30A H -0.1044 0.315627 0.545454 0.102 Uiso 1 1 calc R U . . .
C31 C -0.027(4) 0.392(3) 0.606(2) 0.034(13) Uani 1 1 d . U . . .
C32 C -0.116(5) 0.434(3) 0.620(3) 0.054(15) Uani 1 1 d . U . . .
H32A H -0.184861 0.422717 0.603743 0.065 Uiso 1 1 calc R U . . .
C33 C -0.102(4) 0.494(3) 0.659(2) 0.056(14) Uani 1 1 d . U . . .
H33A H -0.160698 0.525404 0.668319 0.067 Uiso 1 1 calc R U . . .
C34 C -0.007(4) 0.508(3) 0.682(2) 0.043(12) Uani 1 1 d . U . . .
H34A H -0.000798 0.551351 0.706936 0.051 Uiso 1 1 calc R U . . .
C35 C 0.070(3) 0.407(3) 0.628(2) 0.027(11) Uani 1 1 d . U . . .
C36 C 0.158(5) 0.370(3) 0.612(3) 0.055(16) Uani 1 1 d . U . . .
C37 C 0.894(4) 0.562(3) 0.503(2) 0.036(13) Uani 1 1 d . U . . .
H37A H 0.85776 0.601586 0.523617 0.043 Uiso 1 1 calc R U . . .
C38 C 1.004(4) 0.556(3) 0.505(2) 0.042(14) Uani 1 1 d . U . . .
H38A H 1.04301 0.589383 0.530354 0.051 Uiso 1 1 calc R U . . .
C39 C 1.065(3) 0.501(3) 0.4704(19) 0.031(10) Uani 1 1 d . U . . .
H39A H 1.14088 0.497152 0.470956 0.037 Uiso 1 1 calc R U . . .
C40 C 1.003(3) 0.459(3) 0.439(2) 0.053(11) Uani 1 1 d D U . . .
C41 C 1.052(5) 0.417(3) 0.392(3) 0.071(15) Uani 1 1 d D U . . .
H41A H 1.125901 0.425921 0.38501 0.085 Uiso 1 1 calc R U . . .
C42 C 1.000(4) 0.364(4) 0.355(4) 0.11(3) Uani 1 1 d D U . . .
H42A H 1.038434 0.326948 0.333173 0.127 Uiso 1 1 calc R U . . .
C43 C 0.886(4) 0.369(3) 0.353(2) 0.052(14) Uani 1 1 d D U . . .
C44 C 0.825(6) 0.322(4) 0.309(3) 0.08(2) Uani 1 1 d . U . . .
H44A H 0.857543 0.290729 0.28009 0.094 Uiso 1 1 calc R U . . .
C45 C 0.707(7) 0.332(4) 0.318(4) 0.09(2) Uani 1 1 d . U . . .
H45A H 0.658251 0.30594 0.2919 0.111 Uiso 1 1 calc R U . . .
C46 C 0.667(5) 0.378(3) 0.363(3) 0.053(16) Uani 1 1 d . U . . .
H46A H 0.591416 0.386215 0.363828 0.063 Uiso 1 1 calc R U . . .
C47 C 0.834(4) 0.413(3) 0.398(2) 0.045(11) Uani 1 1 d D U . . .
C48 C 0.889(3) 0.463(3) 0.437(3) 0.063(11) Uani 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O7 2.52(3) . ?
Nd1 O4 2.53(3) . ?
Nd1 O14 2.55(3) . ?
Nd1 O11 2.58(3) . ?
Nd1 O1 2.58(3) . ?
Nd1 O2 2.59(4) . ?
Nd1 O13 2.62(4) . ?
Nd1 O5 2.63(3) . ?
Nd1 N7 2.70(3) . ?
Nd1 O8 2.74(4) . ?
Nd1 O10 2.76(3) . ?
Nd1 N8 2.80(4) . ?
Co1 N3 2.09(4) . ?
Co1 N4 2.10(4) . ?
Co1 N6 2.11(3) . ?
Co1 N2 2.12(4) . ?
Co1 N1 2.12(4) . ?
Co1 N5 2.13(5) . ?
O1 N9 1.40(6) . ?
O2 N9 1.18(6) . ?
O3 N9 1.26(6) . ?
O4 N10 1.26(5) . ?
O5 N10 1.33(5) . ?
O6 N10 1.26(5) . ?
O7 N11 1.17(5) . ?
O8 N11 1.29(6) . ?
O9 N11 1.35(6) . ?
O10 N12 1.27(6) . ?
O11 N12 1.24(5) . ?
O12 N12 1.28(6) . ?
O13 N13 0.98(5) . ?
O14 N13 1.34(6) . ?
O15 N13 1.41(6) . ?
N1 C12 1.29(7) . ?
N1 C1 1.39(7) . ?
N2 C11 1.31(6) . ?
N2 C10 1.31(6) . ?
N3 C24 1.36(6) . ?
N3 C13 1.43(6) . ?
N4 C22 1.35(6) . ?
N4 C23 1.37(7) . ?
N5 C25 1.24(7) . ?
N5 C36 1.45(7) . ?
N6 C34 1.33(6) . ?
N6 C35 1.48(6) . ?
N7 C48 1.27(6) . ?
N7 C37 1.42(6) . ?
N8 C46 1.18(7) . ?
N8 C47 1.44(6) . ?
C1 C2 1.424(15) . ?
C1 H1A 0.95 . ?
C2 C3 1.44(9) . ?
C2 H2A 0.95 . ?
C3 C4 1.46(8) . ?
C3 H3A 0.95 . ?
C4 C5 1.25(9) . ?
C4 C12 1.42(8) . ?
C5 C6 1.40(10) . ?
C5 H5A 0.95 . ?
C6 C7 1.44(9) . ?
C6 H6A 0.95 . ?
C7 C8 1.38(8) . ?
C7 C11 1.47(8) . ?
C8 C9 1.49(7) . ?
C8 H8A 0.95 . ?
C9 C10 1.37(6) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.50(8) . ?
C13 C14 1.32(7) . ?
C13 H13A 0.95 . ?
C14 C15 1.30(8) . ?
C14 H14A 0.95 . ?
C15 C16 1.47(8) . ?
C15 H15A 0.95 . ?
C16 C24 1.30(7) . ?
C16 C17 1.40(8) . ?
C17 C18 1.34(8) . ?
C17 H17A 0.95 . ?
C18 C19 1.423(15) . ?
C18 H18A 0.95 . ?
C19 C20 1.41(7) . ?
C19 C23 1.43(8) . ?
C20 C21 1.23(6) . ?
C20 H20A 0.95 . ?
C21 C22 1.42(6) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.423(15) . ?
C25 C26 1.32(7) . ?
C25 H25A 0.95 . ?
C26 C27 1.48(8) . ?
C26 H26A 0.95 . ?
C27 C28 1.34(8) . ?
C27 H27A 0.95 . ?
C28 C36 1.39(8) . ?
C28 C29 1.44(8) . ?
C29 C30 1.24(9) . ?
C29 H29A 0.95 . ?
C30 C31 1.50(9) . ?
C30 H30A 0.95 . ?
C31 C35 1.33(6) . ?
C31 C32 1.38(8) . ?
C32 C33 1.38(8) . ?
C32 H32A 0.95 . ?
C33 C34 1.31(7) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.34(7) . ?
C37 C38 1.38(7) . ?
C37 H37A 0.95 . ?
C38 C39 1.45(7) . ?
C38 H38A 0.95 . ?
C39 C40 1.28(6) . ?
C39 H39A 0.95 . ?
C40 C41 1.420(15) . ?
C40 C48 1.421(15) . ?
C41 C42 1.417(15) . ?
C41 H41A 0.95 . ?
C42 C43 1.422(15) . ?
C42 H42A 0.95 . ?
C43 C47 1.43(7) . ?
C43 C44 1.48(9) . ?
C44 C45 1.50(11) . ?
C44 H44A 0.95 . ?
C45 C46 1.39(9) . ?
C45 H45A 0.95 . ?
C46 H46A 0.95 . ?
C47 C48 1.427(15) . ?

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
O7 Nd1 O4 110.5(11) . . ?
O7 Nd1 O14 64.5(11) . . ?
O4 Nd1 O14 67.3(10) . . ?
O7 Nd1 O11 113.9(11) . . ?
O4 Nd1 O11 123.0(10) . . ?
O14 Nd1 O11 102.3(10) . . ?
O7 Nd1 O1 106.7(11) . . ?
O4 Nd1 O1 124.8(11) . . ?
O14 Nd1 O1 167.9(11) . . ?
O11 Nd1 O1 72.9(11) . . ?
O7 Nd1 O2 67.6(13) . . ?
O4 Nd1 O2 169.5(11) . . ?
O14 Nd1 O2 118.7(12) . . ?
O11 Nd1 O2 65.6(11) . . ?
O1 Nd1 O2 49.2(12) . . ?
O7 Nd1 O13 107.1(13) . . ?
O4 Nd1 O13 66.6(12) . . ?
O14 Nd1 O13 47.0(11) . . ?
O11 Nd1 O13 67.5(12) . . ?
O1 Nd1 O13 135.6(13) . . ?
O2 Nd1 O13 123.9(13) . . ?
O7 Nd1 O5 65.5(10) . . ?
O4 Nd1 O5 50.4(10) . . ?
O14 Nd1 O5 66.0(10) . . ?
O11 Nd1 O5 167.7(10) . . ?
O1 Nd1 O5 119.3(11) . . ?
O2 Nd1 O5 122.4(11) . . ?
O13 Nd1 O5 100.6(12) . . ?
O7 Nd1 N7 174.4(11) . . ?
O4 Nd1 N7 69.1(11) . . ?
O14 Nd1 N7 119.4(11) . . ?
O11 Nd1 N7 70.0(11) . . ?
O1 Nd1 N7 70.1(11) . . ?
O2 Nd1 N7 111.8(12) . . ?
O13 Nd1 N7 78.0(12) . . ?
O5 Nd1 N7 111.7(10) . . ?
O7 Nd1 O8 48.4(13) . . ?
O4 Nd1 O8 111.4(12) . . ?
O14 Nd1 O8 107.8(12) . . ?
O11 Nd1 O8 124.5(12) . . ?
O1 Nd1 O8 67.9(12) . . ?
O2 Nd1 O8 59.2(13) . . ?
O13 Nd1 O8 154.5(13) . . ?
O5 Nd1 O8 65.1(12) . . ?
N7 Nd1 O8 126.3(13) . . ?
O7 Nd1 O10 69.9(11) . . ?
O4 Nd1 O10 127.5(10) . . ?
O14 Nd1 O10 66.9(10) . . ?
O11 Nd1 O10 47.9(9) . . ?
O1 Nd1 O10 102.8(11) . . ?
O2 Nd1 O10 62.2(11) . . ?
O13 Nd1 O10 64.0(11) . . ?
O5 Nd1 O10 125.0(9) . . ?
N7 Nd1 O10 115.0(10) . . ?
O8 Nd1 O10 105.7(12) . . ?
O7 Nd1 N8 114.1(12) . . ?
O4 Nd1 N8 65.3(10) . . ?
O14 Nd1 N8 127.5(10) . . ?
O11 Nd1 N8 121.6(10) . . ?
O1 Nd1 N8 62.9(12) . . ?
O2 Nd1 N8 105.6(12) . . ?
O13 Nd1 N8 124.6(12) . . ?
O5 Nd1 N8 67.2(10) . . ?
N7 Nd1 N8 60.5(11) . . ?
O8 Nd1 N8 71.2(12) . . ?
O10 Nd1 N8 165.6(10) . . ?
N3 Co1 N4 72.8(16) . . ?
N3 Co1 N6 95.7(15) . . ?
N4 Co1 N6 88.5(15) . . ?
N3 Co1 N2 92.2(15) . . ?
N4 Co1 N2 100.8(16) . . ?
N6 Co1 N2 169.2(15) . . ?
N3 Co1 N1 98.9(15) . . ?
N4 Co1 N1 171.6(16) . . ?
N6 Co1 N1 93.9(15) . . ?
N2 Co1 N1 77.6(15) . . ?
N3 Co1 N5 167.0(17) . . ?
N4 Co1 N5 94.5(16) . . ?
N6 Co1 N5 81.1(16) . . ?
N2 Co1 N5 92.8(16) . . ?
N1 Co1 N5 93.9(16) . . ?
N9 O1 Nd1 96(3) . . ?
N9 O2 Nd1 102(4) . . ?
N10 O4 Nd1 100(3) . . ?
N10 O5 Nd1 93(2) . . ?
N11 O7 Nd1 99(3) . . ?
N11 O8 Nd1 86(3) . . ?
N12 O10 Nd1 91(3) . . ?
N12 O11 Nd1 101(3) . . ?
N13 O13 Nd1 95(4) . . ?
N13 O14 Nd1 90(3) . . ?
C12 N1 C1 120(4) . . ?
C12 N1 Co1 116(3) . . ?
C1 N1 Co1 124(3) . . ?
C11 N2 C10 113(4) . . ?
C11 N2 Co1 113(3) . . ?
C10 N2 Co1 132(3) . . ?
C24 N3 C13 106(4) . . ?
C24 N3 Co1 125(3) . . ?
C13 N3 Co1 127(3) . . ?
C22 N4 C23 117(4) . . ?
C22 N4 Co1 127(3) . . ?
C23 N4 Co1 116(3) . . ?
C25 N5 C36 115(5) . . ?
C25 N5 Co1 134(4) . . ?
C36 N5 Co1 110(4) . . ?
C34 N6 C35 115(4) . . ?
C34 N6 Co1 133(3) . . ?
C35 N6 Co1 111(3) . . ?
C48 N7 C37 117(4) . . ?
C48 N7 Nd1 125(3) . . ?
C37 N7 Nd1 118(3) . . ?
C46 N8 C47 124(5) . . ?
C46 N8 Nd1 119(4) . . ?
C47 N8 Nd1 115(3) . . ?
O2 N9 O3 135(6) . . ?
O2 N9 O1 113(5) . . ?
O3 N9 O1 110(5) . . ?
O4 N10 O6 122(4) . . ?
O4 N10 O5 116(4) . . ?
O6 N10 O5 122(4) . . ?
O7 N11 O8 124(5) . . ?
O7 N11 O9 123(4) . . ?
O8 N11 O9 108(4) . . ?
O7 N11 Nd1 58(2) . . ?
O8 N11 Nd1 68(3) . . ?
O9 N11 Nd1 170(4) . . ?
O11 N12 O10 119(4) . . ?
O11 N12 O12 124(5) . . ?
O10 N12 O12 117(5) . . ?
O13 N13 O14 125(6) . . ?
O13 N13 O15 123(6) . . ?
O14 N13 O15 111(5) . . ?
O13 N13 Nd1 65(4) . . ?
O14 N13 Nd1 63(3) . . ?
O15 N13 Nd1 172(4) . . ?
N1 C1 C2 120(6) . . ?
N1 C1 H1A 120.2 . . ?
C2 C1 H1A 120.2 . . ?
C1 C2 C3 120(6) . . ?
C1 C2 H2A 120 . . ?
C3 C2 H2A 120 . . ?
C2 C3 C4 118(5) . . ?
C2 C3 H3A 121.2 . . ?
C4 C3 H3A 121.2 . . ?
C5 C4 C12 119(7) . . ?
C5 C4 C3 125(6) . . ?
C12 C4 C3 116(5) . . ?
C4 C5 C6 130(7) . . ?
C4 C5 H5A 115.2 . . ?
C6 C5 H5A 115.2 . . ?
C5 C6 C7 116(6) . . ?
C5 C6 H6A 121.8 . . ?
C7 C6 H6A 121.8 . . ?
C8 C7 C6 125(6) . . ?
C8 C7 C11 114(5) . . ?
C6 C7 C11 118(6) . . ?
C7 C8 C9 122(5) . . ?
C7 C8 H8A 119.1 . . ?
C9 C8 H8A 119.1 . . ?
C10 C9 C8 108(4) . . ?
C10 C9 H9A 126.2 . . ?
C8 C9 H9A 126.2 . . ?
N2 C10 C9 132(5) . . ?
N2 C10 H10A 113.9 . . ?
C9 C10 H10A 113.9 . . ?
N2 C11 C7 123(5) . . ?
N2 C11 C12 118(4) . . ?
C7 C11 C12 117(5) . . ?
N1 C12 C4 126(5) . . ?
N1 C12 C11 115(5) . . ?
C4 C12 C11 119(5) . . ?
C14 C13 N3 122(5) . . ?
C14 C13 H13A 118.9 . . ?
N3 C13 H13A 118.9 . . ?
C15 C14 C13 125(6) . . ?
C15 C14 H14A 117.5 . . ?
C13 C14 H14A 117.5 . . ?
C14 C15 C16 119(6) . . ?
C14 C15 H15A 120.7 . . ?
C16 C15 H15A 120.7 . . ?
C24 C16 C17 124(5) . . ?
C24 C16 C15 109(5) . . ?
C17 C16 C15 126(5) . . ?
C18 C17 C16 119(5) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 122(6) . . ?
C17 C18 H18A 119.1 . . ?
C19 C18 H18A 119.1 . . ?
C20 C19 C18 121(5) . . ?
C20 C19 C23 124(4) . . ?
C18 C19 C23 115(5) . . ?
C21 C20 C19 116(4) . . ?
C21 C20 H20A 122.2 . . ?
C19 C20 H20A 122.2 . . ?
C20 C21 C22 124(5) . . ?
C20 C21 H21A 118.1 . . ?
C22 C21 H21A 118.1 . . ?
N4 C22 C21 122(4) . . ?
N4 C22 H22A 118.8 . . ?
C21 C22 H22A 118.8 . . ?
N4 C23 C24 120(5) . . ?
N4 C23 C19 117(4) . . ?
C24 C23 C19 122(5) . . ?
C16 C24 N3 137(4) . . ?
C16 C24 C23 117(5) . . ?
N3 C24 C23 105(4) . . ?
N5 C25 C26 130(6) . . ?
N5 C25 H25A 115.1 . . ?
C26 C25 H25A 115.1 . . ?
C25 C26 C27 116(5) . . ?
C25 C26 H26A 122.1 . . ?
C27 C26 H26A 122.1 . . ?
C28 C27 C26 119(5) . . ?
C28 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
C27 C28 C36 119(5) . . ?
C27 C28 C29 123(5) . . ?
C36 C28 C29 118(5) . . ?
C30 C29 C28 123(6) . . ?
C30 C29 H29A 118.4 . . ?
C28 C29 H29A 118.3 . . ?
C29 C30 C31 119(7) . . ?
C29 C30 H30A 120.6 . . ?
C31 C30 H30A 120.6 . . ?
C35 C31 C32 123(5) . . ?
C35 C31 C30 118(5) . . ?
C32 C31 C30 119(5) . . ?
C33 C32 C31 117(6) . . ?
C33 C32 H32A 121.5 . . ?
C31 C32 H32A 121.5 . . ?
C34 C33 C32 121(6) . . ?
C34 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C33 C34 N6 125(5) . . ?
C33 C34 H34A 117.6 . . ?
N6 C34 H34A 117.6 . . ?
C31 C35 C36 123(5) . . ?
C31 C35 N6 118(4) . . ?
C36 C35 N6 118(4) . . ?
C35 C36 C28 119(5) . . ?
C35 C36 N5 120(5) . . ?
C28 C36 N5 121(5) . . ?
C38 C37 N7 118(4) . . ?
C38 C37 H37A 120.9 . . ?
N7 C37 H37A 120.9 . . ?
C37 C38 C39 124(5) . . ?
C37 C38 H38A 118.2 . . ?
C39 C38 H38A 118.2 . . ?
C40 C39 C38 112(4) . . ?
C40 C39 H39A 124.2 . . ?
C38 C39 H39A 124.2 . . ?
C39 C40 C41 117(4) . . ?
C39 C40 C48 126(4) . . ?
C41 C40 C48 116(5) . . ?
C42 C41 C40 126(6) . . ?
C42 C41 H41A 117.1 . . ?
C40 C41 H41A 117.1 . . ?
C41 C42 C43 116(6) . . ?
C41 C42 H42A 122.1 . . ?
C43 C42 H42A 122.1 . . ?
C42 C43 C47 117(5) . . ?
C42 C43 C44 120(5) . . ?
C47 C43 C44 123(5) . . ?
C43 C44 C45 111(7) . . ?
C43 C44 H44A 124.5 . . ?
C45 C44 H44A 124.5 . . ?
C46 C45 C44 120(7) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
N8 C46 C45 125(6) . . ?
N8 C46 H46A 117.3 . . ?
C45 C46 H46A 117.3 . . ?
C43 C47 C48 124(5) . . ?
C43 C47 N8 116(4) . . ?
C48 C47 N8 120(4) . . ?
N7 C48 C40 123(4) . . ?
N7 C48 C47 120(4) . . ?
C40 C48 C47 118(5) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnLaPhen_350_100K
_database_code_depnum_ccdc_archive 'CCDC 2295280'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2022-06-14T08:36:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 N6 Zn, C12 H8 La N7 O15'
_chemical_formula_sum            'C48 H32 La N13 O15 Zn'
_chemical_formula_weight         1235.14
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.4662(18)
_cell_length_b                   17.717(3)
_cell_length_c                   22.612(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4994.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.43

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             2472
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71074   12.507   17.826   22.620   89.908   89.861   89.758
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.408
_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_absorpt_correction_T_min  0.3935
_exptl_absorpt_correction_T_max  0.4901
_shelx_estimated_absorpt_T_min   0.729
_shelx_estimated_absorpt_T_max   0.946

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1808
_diffrn_reflns_av_unetI/netI     0.2838
_diffrn_reflns_number            52773
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.137
_diffrn_reflns_theta_max         26.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.902
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.884
_reflns_Friedel_coverage         0.781
_reflns_number_total             9367
_reflns_number_gt                6994
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0039(7)
_refine_ls_number_reflns         9367
_refine_ls_number_parameters     705
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.214
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2816
_refine_ls_wR_factor_gt          0.2497
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(6)
_refine_diff_density_max         3.183
_refine_diff_density_min         -2.87
_refine_diff_density_rms         0.268

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
La La -0.2871 2.4523 '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'
Zn Zn 0.2839 1.4301 '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_
_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
La1 La 0.62374(10) 0.50668(7) 0.48325(5) 0.0227(4) Uani 1 1 d . . . . .
Zn1 Zn 0.2444(2) 0.47440(14) 0.70838(11) 0.0240(6) Uani 1 1 d . . . . .
O1 O 0.6969(13) 0.3803(8) 0.5287(7) 0.027(4) Uani 1 1 d . U . . .
O2 O 0.5636(17) 0.4255(10) 0.5774(8) 0.039(5) Uani 1 1 d . U . . .
O3 O 0.6260(18) 0.3125(11) 0.5995(9) 0.049(5) Uani 1 1 d . U . . .
O4 O 0.6855(13) 0.5628(8) 0.3818(7) 0.022(3) Uani 1 1 d . U . . .
O5 O 0.5324(13) 0.5038(10) 0.3755(6) 0.032(4) Uani 1 1 d . U . . .
O6 O 0.6112(17) 0.5486(10) 0.2962(8) 0.041(4) Uani 1 1 d . U . . .
O7 O 0.4169(13) 0.4960(10) 0.4844(7) 0.035(4) Uani 1 1 d . U . . .
O8 O 0.4889(14) 0.3879(9) 0.4623(7) 0.028(4) Uani 1 1 d . U . . .
O9 O 0.3145(16) 0.3970(11) 0.4656(8) 0.041(5) Uani 1 1 d . U . . .
O10 O 0.5486(13) 0.5851(9) 0.5783(7) 0.023(3) Uani 1 1 d . U . . .
O11 O 0.7131(12) 0.5437(9) 0.5842(7) 0.023(3) Uani 1 1 d . U . . .
O12 O 0.6512(17) 0.6179(10) 0.6522(8) 0.043(5) Uani 1 1 d . U . . .
O13 O 0.6767(15) 0.6538(9) 0.4905(7) 0.033(4) Uani 1 1 d . U . . .
O14 O 0.5214(14) 0.6302(9) 0.4563(7) 0.029(4) Uani 1 1 d . U . . .
O15 O 0.5683(16) 0.7471(9) 0.4757(9) 0.044(5) Uani 1 1 d . U . . .
N1 N 0.2294(16) 0.4003(11) 0.7827(9) 0.027(4) Uani 1 1 d . U . . .
N2 N 0.4027(15) 0.4630(11) 0.7418(9) 0.029(5) Uani 1 1 d . U . . .
N3 N 0.2062(17) 0.5770(12) 0.7578(9) 0.030(5) Uani 1 1 d . U . . .
N4 N 0.2719(16) 0.5633(10) 0.6458(8) 0.025(4) Uani 1 1 d . U . . .
N5 N 0.2663(17) 0.3841(10) 0.6425(9) 0.027(4) Uani 1 1 d . U . . .
N6 N 0.0867(16) 0.4604(10) 0.6755(8) 0.024(4) Uani 1 1 d . U . . .
N7 N 0.8416(14) 0.5083(12) 0.4748(8) 0.031(4) Uani 1 1 d . U . . .
N8 N 0.7262(17) 0.4105(11) 0.4023(9) 0.028(5) Uani 1 1 d . U . . .
N9 N 0.6319(19) 0.3731(10) 0.5711(8) 0.029(4) Uani 1 1 d . U . . .
N10 N 0.6106(17) 0.5395(11) 0.3513(8) 0.027(4) Uani 1 1 d . U . . .
N11 N 0.4069(16) 0.4273(11) 0.4719(9) 0.028(5) Uani 1 1 d . U . . .
N12 N 0.6335(19) 0.5844(10) 0.6064(8) 0.027(4) Uani 1 1 d . U . . .
N13 N 0.595(2) 0.6787(12) 0.4759(9) 0.038(5) Uani 1 1 d . U . . .
C1 C 0.129(3) 0.3661(15) 0.8009(13) 0.044(7) Uani 1 1 d . U . . .
H1A H 0.06394 0.37793 0.781093 0.053 Uiso 1 1 calc R U . . .
C2 C 0.130(3) 0.3156(16) 0.8478(13) 0.051(7) Uani 1 1 d . U . . .
H2A H 0.06494 0.292317 0.859702 0.062 Uiso 1 1 calc R U . . .
C3 C 0.225(3) 0.2983(17) 0.8780(14) 0.051(8) Uani 1 1 d . U . . .
H3A H 0.224693 0.26574 0.911412 0.061 Uiso 1 1 calc R U . . .
C4 C 0.320(2) 0.3299(15) 0.8579(11) 0.035(6) Uani 1 1 d . U . . .
C5 C 0.430(3) 0.3179(18) 0.8818(13) 0.052(8) Uani 1 1 d . U . . .
H5A H 0.436834 0.2822 0.912964 0.062 Uiso 1 1 calc R U . . .
C6 C 0.518(3) 0.3511(18) 0.8646(13) 0.051(8) Uani 1 1 d . U . . .
H6A H 0.583282 0.343218 0.885368 0.061 Uiso 1 1 calc R U . . .
C7 C 0.515(3) 0.4002(17) 0.8133(13) 0.047(7) Uani 1 1 d . U . . .
C8 C 0.605(3) 0.4379(17) 0.7900(16) 0.057(8) Uani 1 1 d . U . . .
H8A H 0.67371 0.429163 0.806349 0.069 Uiso 1 1 calc R U . . .
C9 C 0.594(2) 0.4860(14) 0.7449(12) 0.035(6) Uani 1 1 d . U . . .
H9A H 0.6544 0.510903 0.728647 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4856(19) 0.4997(14) 0.7208(10) 0.030(5) Uani 1 1 d . U . . .
H10A H 0.475999 0.535396 0.689821 0.036 Uiso 1 1 calc R U . . .
C11 C 0.413(2) 0.4170(13) 0.7872(11) 0.027(5) Uani 1 1 d . U . . .
C12 C 0.315(2) 0.3812(15) 0.8089(11) 0.033(6) Uani 1 1 d . U . . .
C13 C 0.170(2) 0.5839(15) 0.8119(11) 0.033(6) Uani 1 1 d . U . . .
H13A H 0.159927 0.539132 0.834327 0.04 Uiso 1 1 calc R U . . .
C14 C 0.147(2) 0.6535(16) 0.8391(13) 0.041(7) Uani 1 1 d . U . . .
H14A H 0.128867 0.655946 0.879878 0.049 Uiso 1 1 calc R U . . .
C15 C 0.150(2) 0.7183(16) 0.8049(12) 0.044(7) Uani 1 1 d . U . . .
H15A H 0.127471 0.765529 0.820513 0.053 Uiso 1 1 calc R U . . .
C16 C 0.186(2) 0.7123(14) 0.7477(11) 0.033(6) Uani 1 1 d . U . . .
C17 C 0.194(3) 0.7764(15) 0.7075(12) 0.042(6) Uani 1 1 d . U . . .
H17A H 0.176123 0.825152 0.721957 0.05 Uiso 1 1 calc R U . . .
C18 C 0.224(3) 0.7695(17) 0.6512(13) 0.046(7) Uani 1 1 d . U . . .
H18A H 0.228882 0.813061 0.62682 0.055 Uiso 1 1 calc R U . . .
C19 C 0.251(2) 0.6961(13) 0.6270(11) 0.034(6) Uani 1 1 d . U . . .
C20 C 0.283(2) 0.6849(14) 0.5687(11) 0.030(6) Uani 1 1 d . U . . .
H20A H 0.287666 0.726812 0.542641 0.036 Uiso 1 1 calc R U . . .
C21 C 0.308(2) 0.6165(13) 0.5489(11) 0.029(5) Uani 1 1 d . U . . .
H21A H 0.328125 0.608637 0.508744 0.035 Uiso 1 1 calc R U . . .
C22 C 0.305(2) 0.5551(13) 0.5899(11) 0.028(5) Uani 1 1 d . U . . .
H22A H 0.326919 0.506458 0.576892 0.034 Uiso 1 1 calc R U . . .
C23 C 0.247(2) 0.6327(12) 0.6645(10) 0.022(5) Uani 1 1 d . U . . .
C24 C 0.2142(18) 0.6411(13) 0.7254(10) 0.024(5) Uani 1 1 d . U . . .
C25 C 0.353(2) 0.3509(14) 0.6261(11) 0.035(6) Uani 1 1 d . U . . .
H25A H 0.418475 0.364458 0.644259 0.042 Uiso 1 1 calc R U . . .
C26 C 0.353(2) 0.2947(13) 0.5817(11) 0.030(6) Uani 1 1 d . U . . .
H26A H 0.41707 0.269378 0.571246 0.036 Uiso 1 1 calc R U . . .
C27 C 0.257(3) 0.2773(14) 0.5541(12) 0.039(6) Uani 1 1 d . U . . .
H27A H 0.25607 0.240646 0.523457 0.047 Uiso 1 1 calc R U . . .
C28 C 0.164(2) 0.3131(13) 0.5708(11) 0.029(6) Uani 1 1 d . U . . .
C29 C 0.060(2) 0.2957(14) 0.5451(12) 0.036(6) Uani 1 1 d . U . . .
H29A H 0.053579 0.258313 0.515172 0.044 Uiso 1 1 calc R U . . .
C30 C -0.023(3) 0.3306(15) 0.5629(12) 0.040(7) Uani 1 1 d . U . . .
H30A H -0.090177 0.317439 0.545986 0.048 Uiso 1 1 calc R U . . .
C31 C -0.021(2) 0.3877(14) 0.6064(11) 0.033(6) Uani 1 1 d . U . . .
C32 C -0.114(2) 0.4312(12) 0.6219(11) 0.031(5) Uani 1 1 d . U . . .
H32A H -0.182227 0.422533 0.604208 0.037 Uiso 1 1 calc R U . . .
C33 C -0.099(2) 0.4863(18) 0.6642(12) 0.049(7) Uani 1 1 d . U . . .
H33A H -0.157788 0.516445 0.676555 0.059 Uiso 1 1 calc R U . . .
C34 C -0.001(2) 0.4981(16) 0.6883(10) 0.038(6) Uani 1 1 d . U . . .
H34A H 0.004421 0.537033 0.717075 0.046 Uiso 1 1 calc R U . . .
C35 C 0.071(2) 0.4043(14) 0.6325(10) 0.027(5) Uani 1 1 d . U . . .
C36 C 0.169(2) 0.3655(13) 0.6170(11) 0.028(5) Uani 1 1 d . U . . .
C37 C 0.902(2) 0.5553(15) 0.5064(10) 0.033(6) Uani 1 1 d . U . . .
H37A H 0.866013 0.591258 0.53037 0.04 Uiso 1 1 calc R U . . .
C38 C 1.015(2) 0.5564(15) 0.5075(11) 0.036(6) Uani 1 1 d . U . . .
H38A H 1.052294 0.590608 0.532328 0.043 Uiso 1 1 calc R U . . .
C39 C 1.069(2) 0.5065(16) 0.4716(11) 0.038(6) Uani 1 1 d . U . . .
H39A H 1.145296 0.505745 0.471989 0.046 Uiso 1 1 calc R U . . .
C40 C 1.015(2) 0.4591(15) 0.4360(13) 0.039(6) Uani 1 1 d . U . . .
C41 C 1.066(3) 0.4128(17) 0.3919(14) 0.051(8) Uani 1 1 d . U . . .
H41A H 1.142624 0.411665 0.390181 0.062 Uiso 1 1 calc R U . . .
C42 C 1.009(3) 0.3701(18) 0.3521(13) 0.045(7) Uani 1 1 d . U . . .
H42A H 1.045794 0.3402 0.323689 0.054 Uiso 1 1 calc R U . . .
C43 C 0.890(3) 0.3706(17) 0.3536(14) 0.050(7) Uani 1 1 d . U . . .
C44 C 0.834(3) 0.3292(16) 0.3135(13) 0.047(7) Uani 1 1 d . U . . .
H44A H 0.86982 0.300158 0.284124 0.057 Uiso 1 1 calc R U . . .
C45 C 0.720(3) 0.3311(16) 0.3173(14) 0.050(8) Uani 1 1 d . U . . .
H45A H 0.677007 0.305948 0.288738 0.06 Uiso 1 1 calc R U . . .
C46 C 0.671(3) 0.3717(16) 0.3650(12) 0.044(7) Uani 1 1 d . U . . .
H46A H 0.595568 0.369762 0.369356 0.053 Uiso 1 1 calc R U . . .
C47 C 0.836(2) 0.4120(14) 0.3968(11) 0.030(5) Uani 1 1 d . U . . .
C48 C 0.902(2) 0.4612(15) 0.4375(12) 0.036(6) Uani 1 1 d . U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 O7 2.586(16) . ?
La1 O14 2.605(17) . ?
La1 O4 2.616(15) . ?
La1 O11 2.624(14) . ?
La1 O1 2.628(15) . ?
La1 O2 2.676(18) . ?
La1 O5 2.690(15) . ?
La1 O13 2.694(16) . ?
La1 N7 2.722(18) . ?
La1 O10 2.725(15) . ?
La1 O8 2.735(17) . ?
La1 N8 2.81(2) . ?
Zn1 N6 2.116(19) . ?
Zn1 N2 2.122(19) . ?
Zn1 N1 2.140(19) . ?
Zn1 N4 2.146(18) . ?
Zn1 N3 2.19(2) . ?
Zn1 N5 2.203(19) . ?
O1 N9 1.26(3) . ?
O2 N9 1.27(3) . ?
O3 N9 1.25(2) . ?
O4 N10 1.23(2) . ?
O5 N10 1.29(3) . ?
O6 N10 1.26(2) . ?
O7 N11 1.25(3) . ?
O8 N11 1.26(2) . ?
O9 N11 1.28(3) . ?
O10 N12 1.23(3) . ?
O11 N12 1.32(3) . ?
O12 N12 1.21(2) . ?
O13 N13 1.15(3) . ?
O14 N13 1.34(3) . ?
O15 N13 1.26(3) . ?
N1 C12 1.27(3) . ?
N1 C1 1.45(4) . ?
N2 C10 1.31(3) . ?
N2 C11 1.32(3) . ?
N3 C13 1.31(3) . ?
N3 C24 1.36(3) . ?
N4 C23 1.34(3) . ?
N4 C22 1.34(3) . ?
N5 C25 1.28(3) . ?
N5 C36 1.38(3) . ?
N6 C34 1.32(3) . ?
N6 C35 1.40(3) . ?
N7 C37 1.33(3) . ?
N7 C48 1.40(3) . ?
N8 C46 1.29(4) . ?
N8 C47 1.37(3) . ?
C1 C2 1.39(4) . ?
C1 H1A 0.95 . ?
C2 C3 1.40(5) . ?
C2 H2A 0.95 . ?
C3 C4 1.39(4) . ?
C3 H3A 0.95 . ?
C4 C12 1.43(3) . ?
C4 C5 1.49(4) . ?
C5 C6 1.30(5) . ?
C5 H5A 0.95 . ?
C6 C7 1.45(4) . ?
C6 H6A 0.95 . ?
C7 C8 1.40(5) . ?
C7 C11 1.44(4) . ?
C8 C9 1.34(4) . ?
C8 H8A 0.95 . ?
C9 C10 1.47(3) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.46(4) . ?
C13 C14 1.41(4) . ?
C13 H13A 0.95 . ?
C14 C15 1.38(4) . ?
C14 H14A 0.95 . ?
C15 C16 1.38(4) . ?
C15 H15A 0.95 . ?
C16 C24 1.40(3) . ?
C16 C17 1.46(4) . ?
C17 C18 1.33(4) . ?
C17 H17A 0.95 . ?
C18 C19 1.45(4) . ?
C18 H18A 0.95 . ?
C19 C20 1.39(4) . ?
C19 C23 1.41(3) . ?
C20 C21 1.33(4) . ?
C20 H20A 0.95 . ?
C21 C22 1.43(3) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.45(3) . ?
C25 C26 1.41(3) . ?
C25 H25A 0.95 . ?
C26 C27 1.38(4) . ?
C26 H26A 0.95 . ?
C27 C28 1.38(4) . ?
C27 H27A 0.95 . ?
C28 C36 1.40(3) . ?
C28 C29 1.46(4) . ?
C29 C30 1.27(4) . ?
C29 H29A 0.95 . ?
C30 C31 1.41(4) . ?
C30 H30A 0.95 . ?
C31 C35 1.33(4) . ?
C31 C32 1.43(4) . ?
C32 C33 1.38(4) . ?
C32 H32A 0.95 . ?
C33 C34 1.35(4) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.44(3) . ?
C37 C38 1.40(4) . ?
C37 H37A 0.95 . ?
C38 C39 1.38(4) . ?
C38 H38A 0.95 . ?
C39 C40 1.34(4) . ?
C39 H39A 0.95 . ?
C40 C48 1.42(4) . ?
C40 C41 1.44(4) . ?
C41 C42 1.37(5) . ?
C41 H41A 0.95 . ?
C42 C43 1.48(5) . ?
C42 H42A 0.95 . ?
C43 C44 1.36(4) . ?
C43 C47 1.40(4) . ?
C44 C45 1.43(5) . ?
C44 H44A 0.95 . ?
C45 C46 1.43(4) . ?
C45 H45A 0.95 . ?
C46 H46A 0.95 . ?
C47 C48 1.51(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
O7 La1 O14 64.9(5) . . ?
O7 La1 O4 109.3(5) . . ?
O14 La1 O4 67.7(5) . . ?
O7 La1 O11 115.6(5) . . ?
O14 La1 O11 101.6(5) . . ?
O4 La1 O11 122.9(5) . . ?
O7 La1 O1 106.2(5) . . ?
O14 La1 O1 167.8(5) . . ?
O4 La1 O1 124.4(5) . . ?
O11 La1 O1 74.1(5) . . ?
O7 La1 O2 70.9(6) . . ?
O14 La1 O2 120.0(6) . . ?
O4 La1 O2 169.8(5) . . ?
O11 La1 O2 64.0(5) . . ?
O1 La1 O2 47.8(6) . . ?
O7 La1 O5 65.5(5) . . ?
O14 La1 O5 66.2(5) . . ?
O4 La1 O5 48.5(5) . . ?
O11 La1 O5 166.6(5) . . ?
O1 La1 O5 119.0(5) . . ?
O2 La1 O5 126.3(6) . . ?
O7 La1 O13 108.3(5) . . ?
O14 La1 O13 47.3(5) . . ?
O4 La1 O13 67.3(5) . . ?
O11 La1 O13 66.5(5) . . ?
O1 La1 O13 135.7(5) . . ?
O2 La1 O13 122.7(5) . . ?
O5 La1 O13 100.2(5) . . ?
O7 La1 N7 175.0(5) . . ?
O14 La1 N7 117.6(6) . . ?
O4 La1 N7 69.0(5) . . ?
O11 La1 N7 68.6(5) . . ?
O1 La1 N7 71.9(6) . . ?
O2 La1 N7 109.9(6) . . ?
O5 La1 N7 111.0(5) . . ?
O13 La1 N7 75.5(6) . . ?
O7 La1 O10 71.7(5) . . ?
O14 La1 O10 65.7(5) . . ?
O4 La1 O10 126.8(5) . . ?
O11 La1 O10 48.1(5) . . ?
O1 La1 O10 104.2(5) . . ?
O2 La1 O10 63.3(5) . . ?
O5 La1 O10 125.3(5) . . ?
O13 La1 O10 62.8(5) . . ?
N7 La1 O10 113.2(5) . . ?
O7 La1 O8 48.1(5) . . ?
O14 La1 O8 107.8(5) . . ?
O4 La1 O8 108.7(5) . . ?
O11 La1 O8 127.2(5) . . ?
O1 La1 O8 68.0(5) . . ?
O2 La1 O8 63.4(5) . . ?
O5 La1 O8 64.4(5) . . ?
O13 La1 O8 154.9(5) . . ?
N7 La1 O8 127.5(6) . . ?
O10 La1 O8 108.5(5) . . ?
O7 La1 N8 114.6(6) . . ?
O14 La1 N8 125.5(5) . . ?
O4 La1 N8 61.6(5) . . ?
O11 La1 N8 121.7(5) . . ?
O1 La1 N8 65.2(5) . . ?
O2 La1 N8 108.7(6) . . ?
O5 La1 N8 65.8(5) . . ?
O13 La1 N8 121.0(5) . . ?
N7 La1 N8 60.4(6) . . ?
O10 La1 N8 168.4(5) . . ?
O8 La1 N8 72.5(5) . . ?
N6 Zn1 N2 167.8(7) . . ?
N6 Zn1 N1 97.0(7) . . ?
N2 Zn1 N1 75.1(8) . . ?
N6 Zn1 N4 90.2(7) . . ?
N2 Zn1 N4 99.0(8) . . ?
N1 Zn1 N4 169.2(7) . . ?
N6 Zn1 N3 94.3(7) . . ?
N2 Zn1 N3 95.7(8) . . ?
N1 Zn1 N3 95.1(8) . . ?
N4 Zn1 N3 76.2(7) . . ?
N6 Zn1 N5 78.0(8) . . ?
N2 Zn1 N5 93.2(8) . . ?
N1 Zn1 N5 95.5(7) . . ?
N4 Zn1 N5 93.8(7) . . ?
N3 Zn1 N5 167.5(7) . . ?
N9 O1 La1 99.2(12) . . ?
N9 O2 La1 96.7(14) . . ?
N10 O4 La1 98.1(12) . . ?
N10 O5 La1 93.2(12) . . ?
N11 O7 La1 99.7(13) . . ?
N11 O8 La1 92.4(12) . . ?
N12 O10 La1 96.0(12) . . ?
N12 O11 La1 98.4(11) . . ?
N13 O13 La1 97.9(15) . . ?
N13 O14 La1 97.2(13) . . ?
C12 N1 C1 119(2) . . ?
C12 N1 Zn1 117.3(17) . . ?
C1 N1 Zn1 123.7(17) . . ?
C10 N2 C11 121(2) . . ?
C10 N2 Zn1 123.9(17) . . ?
C11 N2 Zn1 115.3(16) . . ?
C13 N3 C24 117(2) . . ?
C13 N3 Zn1 129.0(18) . . ?
C24 N3 Zn1 113.8(15) . . ?
C23 N4 C22 118.2(19) . . ?
C23 N4 Zn1 115.4(15) . . ?
C22 N4 Zn1 126.3(15) . . ?
C25 N5 C36 120(2) . . ?
C25 N5 Zn1 129.3(18) . . ?
C36 N5 Zn1 110.2(15) . . ?
C34 N6 C35 113(2) . . ?
C34 N6 Zn1 129.5(16) . . ?
C35 N6 Zn1 117.0(15) . . ?
C37 N7 C48 113(2) . . ?
C37 N7 La1 122.3(16) . . ?
C48 N7 La1 124.6(16) . . ?
C46 N8 C47 119(2) . . ?
C46 N8 La1 120.7(18) . . ?
C47 N8 La1 120.1(16) . . ?
O3 N9 O1 121(2) . . ?
O3 N9 O2 122(2) . . ?
O1 N9 O2 116.2(17) . . ?
O4 N10 O6 121(2) . . ?
O4 N10 O5 120.1(18) . . ?
O6 N10 O5 119.4(19) . . ?
O4 N10 La1 58.3(10) . . ?
O6 N10 La1 175.0(16) . . ?
O5 N10 La1 61.9(10) . . ?
O7 N11 O8 119.8(19) . . ?
O7 N11 O9 121.5(19) . . ?
O8 N11 O9 118.6(19) . . ?
O7 N11 La1 56.5(11) . . ?
O8 N11 La1 63.4(11) . . ?
O9 N11 La1 177.1(15) . . ?
O12 N12 O10 126(2) . . ?
O12 N12 O11 117(2) . . ?
O10 N12 O11 117.0(16) . . ?
O13 N13 O15 127(2) . . ?
O13 N13 O14 117(2) . . ?
O15 N13 O14 116(2) . . ?
C2 C1 N1 119(3) . . ?
C2 C1 H1A 120.7 . . ?
N1 C1 H1A 120.7 . . ?
C1 C2 C3 121(3) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 C2 118(3) . . ?
C4 C3 H3A 120.9 . . ?
C2 C3 H3A 120.9 . . ?
C3 C4 C12 118(3) . . ?
C3 C4 C5 127(2) . . ?
C12 C4 C5 115(3) . . ?
C6 C5 C4 127(3) . . ?
C6 C5 H5A 116.6 . . ?
C4 C5 H5A 116.6 . . ?
C5 C6 C7 119(3) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C8 C7 C11 117(3) . . ?
C8 C7 C6 125(3) . . ?
C11 C7 C6 118(3) . . ?
C9 C8 C7 121(3) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 119(3) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
N2 C10 C9 120(2) . . ?
N2 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
N2 C11 C7 122(2) . . ?
N2 C11 C12 117(2) . . ?
C7 C11 C12 121(2) . . ?
N1 C12 C4 125(3) . . ?
N1 C12 C11 115(2) . . ?
C4 C12 C11 120(2) . . ?
N3 C13 C14 124(3) . . ?
N3 C13 H13A 118 . . ?
C14 C13 H13A 118 . . ?
C15 C14 C13 118(3) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
C16 C15 C14 118(3) . . ?
C16 C15 H15A 121 . . ?
C14 C15 H15A 121 . . ?
C15 C16 C24 119(2) . . ?
C15 C16 C17 123(2) . . ?
C24 C16 C17 117(2) . . ?
C18 C17 C16 123(3) . . ?
C18 C17 H17A 118.6 . . ?
C16 C17 H17A 118.6 . . ?
C17 C18 C19 120(3) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C20 C19 C23 118(2) . . ?
C20 C19 C18 123(2) . . ?
C23 C19 C18 119(2) . . ?
C21 C20 C19 121(2) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 118(2) . . ?
C20 C21 H21A 121.1 . . ?
C22 C21 H21A 121.1 . . ?
N4 C22 C21 123(2) . . ?
N4 C22 H22A 118.7 . . ?
C21 C22 H22A 118.7 . . ?
N4 C23 C19 122(2) . . ?
N4 C23 C24 117.6(19) . . ?
C19 C23 C24 120(2) . . ?
N3 C24 C16 123(2) . . ?
N3 C24 C23 117(2) . . ?
C16 C24 C23 120(2) . . ?
N5 C25 C26 122(3) . . ?
N5 C25 H25A 119 . . ?
C26 C25 H25A 119 . . ?
C27 C26 C25 119(2) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
C26 C27 C28 120(2) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C27 C28 C36 118(2) . . ?
C27 C28 C29 123(2) . . ?
C36 C28 C29 118(2) . . ?
C30 C29 C28 120(2) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C29 C30 C31 124(3) . . ?
C29 C30 H30A 117.9 . . ?
C31 C30 H30A 117.9 . . ?
C35 C31 C30 119(3) . . ?
C35 C31 C32 118(2) . . ?
C30 C31 C32 123(3) . . ?
C33 C32 C31 116(3) . . ?
C33 C32 H32A 122 . . ?
C31 C32 H32A 122 . . ?
C34 C33 C32 121(3) . . ?
C34 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
N6 C34 C33 126(2) . . ?
N6 C34 H34A 117.2 . . ?
C33 C34 H34A 117.2 . . ?
C31 C35 N6 126(2) . . ?
C31 C35 C36 121(2) . . ?
N6 C35 C36 113(2) . . ?
N5 C36 C28 120(2) . . ?
N5 C36 C35 122(2) . . ?
C28 C36 C35 118(2) . . ?
N7 C37 C38 126(2) . . ?
N7 C37 H37A 117.1 . . ?
C38 C37 H37A 117.1 . . ?
C39 C38 C37 118(2) . . ?
C39 C38 H38A 120.9 . . ?
C37 C38 H38A 120.9 . . ?
C40 C39 C38 121(3) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C40 C48 118(2) . . ?
C39 C40 C41 123(3) . . ?
C48 C40 C41 118(3) . . ?
C42 C41 C40 122(3) . . ?
C42 C41 H41A 118.8 . . ?
C40 C41 H41A 118.8 . . ?
C41 C42 C43 120(3) . . ?
C41 C42 H42A 120 . . ?
C43 C42 H42A 120 . . ?
C44 C43 C47 120(3) . . ?
C44 C43 C42 120(3) . . ?
C47 C43 C42 120(3) . . ?
C43 C44 C45 117(3) . . ?
C43 C44 H44A 121.4 . . ?
C45 C44 H44A 121.4 . . ?
C44 C45 C46 119(3) . . ?
C44 C45 H45A 120.7 . . ?
C46 C45 H45A 120.7 . . ?
N8 C46 C45 123(3) . . ?
N8 C46 H46A 118.7 . . ?
C45 C46 H46A 118.7 . . ?
N8 C47 C43 122(3) . . ?
N8 C47 C48 120(2) . . ?
C43 C47 C48 118(2) . . ?
N7 C48 C40 124(2) . . ?
N7 C48 C47 115(2) . . ?
C40 C48 C47 121(2) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NiLaPhen_3MeCN_100K
_database_code_depnum_ccdc_archive 'CCDC 2295282'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2023-09-09T13:45:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 N6 Ni, C12 H8 La N7 O15, 3(C2 H3 N)'
_chemical_formula_sum            'C54 H41 La N16 Ni O15'
_chemical_formula_weight         1351.65
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.4224(4)
_cell_length_b                   20.0351(9)
_cell_length_c                   22.1111(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5503.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7810
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.15

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             2728

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.193
_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_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  0.7453
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.87

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1508
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_number            30715
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.104
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.905
_reflns_Friedel_fraction_full    0.96
_reflns_Friedel_fraction_max     0.887
_reflns_Friedel_coverage         0.786
_reflns_number_total             10215
_reflns_number_gt                8465
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10215
_refine_ls_number_parameters     787
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_restrained_S_all      0.857
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3096 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(12)
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.097

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
La La -0.2871 2.4523 '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'
Ni Ni 0.3393 1.1124 '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_
_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
La1 La 0.62484(3) 0.55413(2) 0.52186(2) 0.01531(12) Uani 1 1 d . . . . .
Ni1 Ni 0.24579(7) 0.47809(5) 0.25417(4) 0.0146(2) Uani 1 1 d . . . . .
O1 O 0.5402(4) 0.5369(3) 0.4126(2) 0.0198(12) Uani 1 1 d . . . . .
O2 O 0.6877(4) 0.5939(3) 0.4114(2) 0.0189(12) Uani 1 1 d . . . . .
O3 O 0.6028(4) 0.5732(3) 0.3265(2) 0.0245(14) Uani 1 1 d . . . . .
O4 O 0.5291(4) 0.6620(3) 0.4823(2) 0.0215(12) Uani 1 1 d . . . . .
O5 O 0.6920(4) 0.6808(3) 0.5137(2) 0.0219(12) Uani 1 1 d . . . . .
O6 O 0.5949(4) 0.7631(3) 0.4789(2) 0.0271(12) Uani 1 1 d . . . . .
O7 O 0.5552(4) 0.6380(3) 0.6104(2) 0.0248(13) Uani 1 1 d . . . . .
O8 O 0.7147(4) 0.5964(3) 0.6226(2) 0.0217(13) Uani 1 1 d . . . . .
O9 O 0.6515(4) 0.6685(3) 0.6874(2) 0.0331(15) Uani 1 1 d . . . . .
O10 O 0.5484(4) 0.4966(3) 0.6237(2) 0.0218(13) Uani 1 1 d . . . . .
O11 O 0.6917(4) 0.4509(3) 0.5854(2) 0.0211(12) Uani 1 1 d . . . . .
O12 O 0.6138(5) 0.4054(3) 0.6638(2) 0.0324(14) Uani 1 1 d . . . . .
O13 O 0.4151(3) 0.5458(3) 0.5219(2) 0.0200(11) Uani 1 1 d . . . . .
O14 O 0.4904(4) 0.4500(3) 0.5076(2) 0.0216(12) Uani 1 1 d . . . . .
O15 O 0.3154(4) 0.4590(3) 0.5052(2) 0.0277(15) Uani 1 1 d . . . . .
N7 N 0.7268(4) 0.4560(3) 0.4556(2) 0.0162(14) Uani 1 1 d . . . . .
N8 N 0.8453(4) 0.5502(3) 0.5173(3) 0.0172(13) Uani 1 1 d . . . . .
N9 N 0.6097(4) 0.5688(3) 0.3818(3) 0.0181(14) Uani 1 1 d . . . . .
N10 N 0.6052(5) 0.7028(3) 0.4913(2) 0.0193(15) Uani 1 1 d . . . . .
N11 N 0.6403(5) 0.6355(3) 0.6412(3) 0.0216(15) Uani 1 1 d . . . . .
N12 N 0.6176(5) 0.4494(4) 0.6257(2) 0.0229(14) Uani 1 1 d . . . . .
N13 N 0.4047(4) 0.4844(4) 0.5114(3) 0.0200(15) Uani 1 1 d . . . . .
N1 N 0.2809(5) 0.3987(3) 0.3103(3) 0.0197(15) Uani 1 1 d . . . . .
N2 N 0.2275(4) 0.3984(3) 0.1939(3) 0.0170(14) Uani 1 1 d . . . . .
N3 N 0.4104(4) 0.4861(3) 0.2308(3) 0.0168(14) Uani 1 1 d . . . . .
N4 N 0.2382(5) 0.5528(4) 0.1884(2) 0.0185(13) Uani 1 1 d . . . . .
N5 N 0.0828(4) 0.4832(3) 0.2759(2) 0.0136(13) Uani 1 1 d . . . . .
N6 N 0.2509(4) 0.5509(4) 0.3216(2) 0.0165(12) Uani 1 1 d . . . . .
C1 C 0.3118(6) 0.3996(4) 0.3683(3) 0.0212(18) Uani 1 1 d . . . . .
H1A H 0.306803 0.440585 0.389721 0.025 Uiso 1 1 calc R U . . .
C2 C 0.3507(7) 0.3444(5) 0.3986(4) 0.031(2) Uani 1 1 d . . . . .
H2A H 0.370502 0.347509 0.440024 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3602(7) 0.2853(5) 0.3684(4) 0.035(2) Uani 1 1 d . . . . .
H3A H 0.389305 0.24724 0.38814 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3263(7) 0.2810(4) 0.3070(4) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.3295(7) 0.2208(5) 0.2722(4) 0.034(2) Uani 1 1 d . . . . .
H5A H 0.355658 0.180945 0.290233 0.04 Uiso 1 1 calc R U . . .
C6 C 0.2958(7) 0.2198(5) 0.2139(4) 0.033(2) Uani 1 1 d . . . . .
H6A H 0.295677 0.178869 0.192296 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2603(6) 0.2795(4) 0.1845(3) 0.0227(17) Uani 1 1 d . . . . .
C8 C 0.2276(6) 0.2827(4) 0.1235(3) 0.0228(18) Uani 1 1 d . . . . .
H8A H 0.228075 0.243723 0.099068 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1953(6) 0.3420(4) 0.1000(3) 0.0215(18) Uani 1 1 d . . . . .
H9A H 0.171681 0.344599 0.059203 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1970(5) 0.3990(4) 0.1358(3) 0.0200(18) Uani 1 1 d . . . . .
H10A H 0.175458 0.440254 0.118365 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2578(6) 0.3394(4) 0.2173(3) 0.0193(17) Uani 1 1 d . . . . .
C12 C 0.2890(5) 0.3395(4) 0.2808(3) 0.0197(18) Uani 1 1 d . . . . .
C13 C 0.4928(6) 0.4494(5) 0.2508(4) 0.0248(17) Uani 1 1 d . . . . .
H13A H 0.480521 0.416785 0.281184 0.03 Uiso 1 1 calc R U . . .
C14 C 0.5966(6) 0.4580(5) 0.2281(4) 0.029(2) Uani 1 1 d . . . . .
H14A H 0.653803 0.430928 0.242616 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6161(6) 0.5048(5) 0.1854(3) 0.030(2) Uani 1 1 d . U . . .
H15A H 0.687035 0.51069 0.170327 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5311(6) 0.5451(5) 0.1632(3) 0.027(2) Uani 1 1 d . . . . .
C17 C 0.5439(7) 0.5946(5) 0.1190(4) 0.034(2) Uani 1 1 d . . . . .
H17A H 0.613584 0.603277 0.103101 0.04 Uiso 1 1 calc R U . . .
C18 C 0.4595(7) 0.6301(5) 0.0986(4) 0.035(2) Uani 1 1 d . . . . .
H18A H 0.470887 0.663474 0.06871 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3508(7) 0.6185(4) 0.1213(4) 0.030(2) Uani 1 1 d . . . . .
C20 C 0.2599(8) 0.6526(5) 0.1019(4) 0.037(2) Uani 1 1 d . . . . .
H20A H 0.266556 0.686726 0.0723 0.044 Uiso 1 1 calc R U . . .
C21 C 0.1609(7) 0.6373(5) 0.1250(4) 0.033(2) Uani 1 1 d . . . . .
H21A H 0.098475 0.660558 0.111891 0.039 Uiso 1 1 calc R U . . .
C22 C 0.1536(7) 0.5865(4) 0.1687(4) 0.028(2) Uani 1 1 d . . . . .
H22A H 0.084812 0.575858 0.184779 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3369(6) 0.5687(4) 0.1649(3) 0.0205(19) Uani 1 1 d . . . . .
C24 C 0.4276(6) 0.5322(4) 0.1874(3) 0.0217(18) Uani 1 1 d . . . . .
C25 C 0.0011(6) 0.4494(4) 0.2539(3) 0.0199(15) Uani 1 1 d . . . . .
H25A H 0.015753 0.414661 0.225919 0.024 Uiso 1 1 calc R U . . .
C26 C -0.1057(5) 0.4617(4) 0.2694(3) 0.0219(19) Uani 1 1 d . . . . .
H26A H -0.16187 0.435094 0.253027 0.026 Uiso 1 1 calc R U . . .
C27 C -0.1287(6) 0.5129(4) 0.3086(3) 0.0230(17) Uani 1 1 d . . . . .
H27A H -0.201418 0.523167 0.318064 0.028 Uiso 1 1 calc R U . . .
C28 C -0.0448(5) 0.5501(4) 0.3347(3) 0.0159(15) Uani 1 1 d . . . . .
C29 C -0.0600(6) 0.6037(4) 0.3771(3) 0.0220(18) Uani 1 1 d . . . . .
H29A H -0.130878 0.616572 0.388237 0.026 Uiso 1 1 calc R U . . .
C30 C 0.0255(6) 0.6360(4) 0.4014(3) 0.0213(18) Uani 1 1 d . . . . .
H30A H 0.013643 0.670207 0.430428 0.026 Uiso 1 1 calc R U . . .
C31 C 0.1327(6) 0.6197(4) 0.3842(3) 0.0194(16) Uani 1 1 d . . . . .
C32 C 0.2249(6) 0.6504(4) 0.4097(3) 0.0194(17) Uani 1 1 d . . . . .
H32A H 0.217343 0.684431 0.439352 0.023 Uiso 1 1 calc R U . . .
C33 C 0.3249(6) 0.6306(4) 0.3911(3) 0.0234(19) Uani 1 1 d . . . . .
H33A H 0.387518 0.65 0.408389 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3341(6) 0.5814(4) 0.3464(3) 0.0192(17) Uani 1 1 d . . . . .
H34A H 0.404213 0.569306 0.333157 0.023 Uiso 1 1 calc R U . . .
C35 C 0.1503(5) 0.5691(4) 0.3414(3) 0.0163(18) Uani 1 1 d . . . . .
C36 C 0.0609(6) 0.5333(4) 0.3163(3) 0.0168(17) Uani 1 1 d . . . . .
C37 C 0.6727(6) 0.4119(4) 0.4236(3) 0.0222(18) Uani 1 1 d . . . . .
H37A H 0.596735 0.416559 0.421457 0.027 Uiso 1 1 calc R U . . .
C38 C 0.7199(6) 0.3586(4) 0.3926(3) 0.0248(19) Uani 1 1 d . . . . .
H38A H 0.676522 0.327224 0.371461 0.03 Uiso 1 1 calc R U . . .
C39 C 0.8295(6) 0.3523(4) 0.3932(3) 0.0224(18) Uani 1 1 d . . . . .
H39A H 0.863604 0.317185 0.371592 0.027 Uiso 1 1 calc R U . . .
C40 C 0.8910(6) 0.3984(4) 0.4262(3) 0.0203(17) Uani 1 1 d . . . . .
C41 C 1.0069(6) 0.3954(4) 0.4281(3) 0.0208(17) Uani 1 1 d . . . . .
H41A H 1.043638 0.360919 0.407044 0.025 Uiso 1 1 calc R U . . .
C42 C 1.0639(6) 0.4413(5) 0.4595(3) 0.0222(18) Uani 1 1 d . . . . .
H42A H 1.140183 0.438542 0.460189 0.027 Uiso 1 1 calc R U . . .
C43 C 1.0119(6) 0.4935(4) 0.4914(3) 0.0179(17) Uani 1 1 d . . . . .
C44 C 1.0707(5) 0.5408(4) 0.5242(3) 0.0208(17) Uani 1 1 d . . . . .
H44A H 1.1466 0.536852 0.527824 0.025 Uiso 1 1 calc R U . . .
C45 C 1.0173(6) 0.5930(4) 0.5509(3) 0.0183(17) Uani 1 1 d . . . . .
H45A H 1.055643 0.626268 0.572656 0.022 Uiso 1 1 calc R U . . .
C46 C 0.9039(6) 0.5962(4) 0.5455(3) 0.0218(18) Uani 1 1 d . . . . .
H46A H 0.867656 0.63326 0.563031 0.026 Uiso 1 1 calc R U . . .
C47 C 0.8985(5) 0.4992(4) 0.4899(3) 0.0171(17) Uani 1 1 d . . . . .
C48 C 0.8376(5) 0.4503(4) 0.4573(3) 0.0162(15) Uani 1 1 d . . . . .
N14 N 0.4617(8) 0.2591(5) 0.5076(4) 0.056(3) Uani 1 1 d . . . . .
N15 N 0.4364(6) 0.7183(5) 0.8242(4) 0.045(2) Uani 1 1 d . . . . .
N16 N 0.3726(13) 0.7447(7) 0.2194(5) 0.131(6) Uani 1 1 d . U . . .
C49 C 0.5442(10) 0.2745(5) 0.5246(5) 0.049(3) Uani 1 1 d . . . . .
C50 C 0.6525(9) 0.2919(5) 0.5458(4) 0.053(3) Uani 1 1 d . . . . .
H50A H 0.661343 0.277242 0.587768 0.079 Uiso 1 1 calc R U . . .
H50B H 0.662366 0.340378 0.543436 0.079 Uiso 1 1 calc R U . . .
H50C H 0.706252 0.269765 0.52027 0.079 Uiso 1 1 calc R U . . .
C51 C 0.4725(7) 0.7492(5) 0.7857(4) 0.032(2) Uani 1 1 d . . . . .
C52 C 0.5196(10) 0.7880(5) 0.7377(4) 0.057(3) Uani 1 1 d . . . . .
H52A H 0.485133 0.831969 0.736227 0.086 Uiso 1 1 calc R U . . .
H52B H 0.508782 0.764981 0.699113 0.086 Uiso 1 1 calc R U . . .
H52C H 0.596833 0.793434 0.745227 0.086 Uiso 1 1 calc R U . . .
C53 C 0.3924(10) 0.7603(6) 0.2668(5) 0.064(3) Uani 1 1 d . . . . .
C54 C 0.4212(9) 0.7846(6) 0.3256(4) 0.054(3) Uani 1 1 d . . . . .
H54A H 0.489711 0.808744 0.323069 0.081 Uiso 1 1 calc R U . . .
H54B H 0.428764 0.746919 0.353527 0.081 Uiso 1 1 calc R U . . .
H54C H 0.364993 0.814784 0.340358 0.081 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 O13 2.610(4) . ?
La1 O4 2.617(5) . ?
La1 O8 2.632(5) . ?
La1 O11 2.635(6) . ?
La1 O1 2.657(5) . ?
La1 O5 2.678(5) . ?
La1 O2 2.685(5) . ?
La1 O14 2.690(6) . ?
La1 O10 2.701(5) . ?
La1 O7 2.722(5) . ?
La1 N8 2.741(5) . ?
La1 N7 2.760(6) . ?
Ni1 N1 2.065(7) . ?
Ni1 N5 2.083(5) . ?
Ni1 N6 2.087(6) . ?
Ni1 N4 2.089(7) . ?
Ni1 N2 2.093(6) . ?
Ni1 N3 2.115(5) . ?
O1 N9 1.271(7) . ?
O2 N9 1.273(7) . ?
O3 N9 1.230(7) . ?
O4 N10 1.265(7) . ?
O5 N10 1.266(7) . ?
O6 N10 1.245(8) . ?
O7 N11 1.258(8) . ?
O8 N11 1.280(8) . ?
O9 N11 1.224(8) . ?
O10 N12 1.278(9) . ?
O11 N12 1.283(7) . ?
O12 N12 1.219(8) . ?
O13 N13 1.257(9) . ?
O14 N13 1.270(8) . ?
O15 N13 1.228(7) . ?
N7 C37 1.316(10) . ?
N7 C48 1.382(8) . ?
N8 C46 1.331(10) . ?
N8 C47 1.358(9) . ?
N1 C1 1.338(9) . ?
N1 C12 1.357(10) . ?
N2 C10 1.338(9) . ?
N2 C11 1.344(10) . ?
N3 C13 1.336(10) . ?
N3 C24 1.348(10) . ?
N4 C22 1.322(10) . ?
N4 C23 1.370(9) . ?
N5 C25 1.313(9) . ?
N5 C36 1.371(9) . ?
N6 C34 1.320(9) . ?
N6 C35 1.373(9) . ?
C1 C2 1.381(11) . ?
C1 H1A 0.95 . ?
C2 C3 1.366(12) . ?
C2 H2A 0.95 . ?
C3 C4 1.423(11) . ?
C3 H3A 0.95 . ?
C4 C12 1.387(12) . ?
C4 C5 1.431(12) . ?
C5 C6 1.355(11) . ?
C5 H5A 0.95 . ?
C6 C7 1.431(12) . ?
C6 H6A 0.95 . ?
C7 C11 1.403(11) . ?
C7 C8 1.410(10) . ?
C8 C9 1.358(11) . ?
C8 H8A 0.95 . ?
C9 C10 1.390(11) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.456(10) . ?
C13 C14 1.394(10) . ?
C13 H13A 0.95 . ?
C14 C15 1.351(12) . ?
C14 H14A 0.95 . ?
C15 C16 1.418(12) . ?
C15 H15A 0.95 . ?
C16 C17 1.401(13) . ?
C16 C24 1.418(10) . ?
C17 C18 1.345(13) . ?
C17 H17A 0.95 . ?
C18 C19 1.460(12) . ?
C18 H18A 0.95 . ?
C19 C20 1.387(13) . ?
C19 C23 1.397(11) . ?
C20 C21 1.366(12) . ?
C20 H20A 0.95 . ?
C21 C22 1.407(12) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.433(11) . ?
C25 C26 1.392(10) . ?
C25 H25A 0.95 . ?
C26 C27 1.372(11) . ?
C26 H26A 0.95 . ?
C27 C28 1.406(11) . ?
C27 H27A 0.95 . ?
C28 C36 1.416(10) . ?
C28 C29 1.437(11) . ?
C29 C30 1.355(11) . ?
C29 H29A 0.95 . ?
C30 C31 1.423(10) . ?
C30 H30A 0.95 . ?
C31 C35 1.404(10) . ?
C31 C32 1.417(11) . ?
C32 C33 1.367(10) . ?
C32 H32A 0.95 . ?
C33 C34 1.401(11) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.433(10) . ?
C37 C38 1.398(11) . ?
C37 H37A 0.95 . ?
C38 C39 1.368(11) . ?
C38 H38A 0.95 . ?
C39 C40 1.402(11) . ?
C39 H39A 0.95 . ?
C40 C48 1.413(11) . ?
C40 C41 1.442(10) . ?
C41 C42 1.352(11) . ?
C41 H41A 0.95 . ?
C42 C43 1.416(11) . ?
C42 H42A 0.95 . ?
C43 C44 1.398(10) . ?
C43 C47 1.414(10) . ?
C44 C45 1.373(11) . ?
C44 H44A 0.95 . ?
C45 C46 1.415(10) . ?
C45 H45A 0.95 . ?
C46 H46A 0.95 . ?
C47 C48 1.433(11) . ?
N14 C49 1.134(13) . ?
N15 C51 1.144(11) . ?
N16 C53 1.122(13) . ?
C49 C50 1.467(15) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 C52 1.439(13) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C54 1.434(13) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?

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 La1 O4 66.40(16) . . ?
O13 La1 O8 116.35(16) . . ?
O4 La1 O8 102.13(17) . . ?
O13 La1 O11 105.32(16) . . ?
O4 La1 O11 165.89(15) . . ?
O8 La1 O11 70.60(17) . . ?
O13 La1 O1 66.23(15) . . ?
O4 La1 O1 67.86(16) . . ?
O8 La1 O1 168.29(17) . . ?
O11 La1 O1 120.50(16) . . ?
O13 La1 O5 111.81(16) . . ?
O4 La1 O5 48.42(14) . . ?
O8 La1 O5 67.66(17) . . ?
O11 La1 O5 133.00(16) . . ?
O1 La1 O5 100.66(15) . . ?
O13 La1 O2 108.02(15) . . ?
O4 La1 O2 65.35(16) . . ?
O8 La1 O2 123.45(16) . . ?
O11 La1 O2 128.76(15) . . ?
O1 La1 O2 47.67(15) . . ?
O5 La1 O2 64.34(16) . . ?
O13 La1 O14 47.98(16) . . ?
O4 La1 O14 108.58(15) . . ?
O8 La1 O14 127.74(16) . . ?
O11 La1 O14 69.50(16) . . ?
O1 La1 O14 63.07(15) . . ?
O5 La1 O14 156.94(15) . . ?
O2 La1 O14 107.69(14) . . ?
O13 La1 O10 67.78(16) . . ?
O4 La1 O10 118.12(16) . . ?
O8 La1 O10 65.22(16) . . ?
O11 La1 O10 48.07(15) . . ?
O1 La1 O10 124.29(15) . . ?
O5 La1 O10 124.74(16) . . ?
O2 La1 O10 170.69(16) . . ?
O14 La1 O10 63.19(15) . . ?
O13 La1 O7 73.89(16) . . ?
O4 La1 O7 65.57(17) . . ?
O8 La1 O7 47.70(15) . . ?
O11 La1 O7 101.63(16) . . ?
O1 La1 O7 127.48(16) . . ?
O5 La1 O7 64.03(16) . . ?
O2 La1 O7 124.31(17) . . ?
O14 La1 O7 111.45(15) . . ?
O10 La1 O7 63.39(18) . . ?
O13 La1 N8 174.26(17) . . ?
O4 La1 N8 117.72(17) . . ?
O8 La1 N8 67.48(16) . . ?
O11 La1 N8 71.47(16) . . ?
O1 La1 N8 110.96(15) . . ?
O5 La1 N8 73.37(17) . . ?
O2 La1 N8 71.60(16) . . ?
O14 La1 N8 126.41(18) . . ?
O10 La1 N8 111.69(16) . . ?
O7 La1 N8 111.22(17) . . ?
O13 La1 N7 114.34(17) . . ?
O4 La1 N7 128.26(17) . . ?
O8 La1 N7 118.95(17) . . ?
O11 La1 N7 65.09(15) . . ?
O1 La1 N7 66.82(16) . . ?
O5 La1 N7 119.79(16) . . ?
O2 La1 N7 66.12(17) . . ?
O14 La1 N7 70.75(16) . . ?
O10 La1 N7 107.44(17) . . ?
O7 La1 N7 165.41(16) . . ?
N8 La1 N7 60.10(18) . . ?
N1 Ni1 N5 96.0(2) . . ?
N1 Ni1 N6 95.9(2) . . ?
N5 Ni1 N6 80.2(2) . . ?
N1 Ni1 N4 168.6(2) . . ?
N5 Ni1 N4 94.7(2) . . ?
N6 Ni1 N4 89.9(2) . . ?
N1 Ni1 N2 79.5(2) . . ?
N5 Ni1 N2 94.6(2) . . ?
N6 Ni1 N2 172.7(2) . . ?
N4 Ni1 N2 95.6(2) . . ?
N1 Ni1 N3 90.1(2) . . ?
N5 Ni1 N3 172.8(3) . . ?
N6 Ni1 N3 95.3(2) . . ?
N4 Ni1 N3 79.6(2) . . ?
N2 Ni1 N3 90.4(2) . . ?
N9 O1 La1 98.8(4) . . ?
N9 O2 La1 97.4(4) . . ?
N10 O4 La1 98.2(4) . . ?
N10 O5 La1 95.2(4) . . ?
N11 O7 La1 95.6(4) . . ?
N11 O8 La1 99.3(4) . . ?
N12 O10 La1 96.2(4) . . ?
N12 O11 La1 99.3(4) . . ?
N13 O13 La1 99.5(4) . . ?
N13 O14 La1 95.3(4) . . ?
C37 N7 C48 117.9(7) . . ?
C37 N7 La1 122.0(5) . . ?
C48 N7 La1 120.0(5) . . ?
C46 N8 C47 117.6(6) . . ?
C46 N8 La1 120.6(5) . . ?
C47 N8 La1 121.7(5) . . ?
O3 N9 O1 121.5(6) . . ?
O3 N9 O2 122.4(6) . . ?
O1 N9 O2 116.1(5) . . ?
O6 N10 O4 121.1(6) . . ?
O6 N10 O5 120.7(6) . . ?
O4 N10 O5 118.2(6) . . ?
O6 N10 La1 178.7(5) . . ?
O4 N10 La1 57.7(3) . . ?
O5 N10 La1 60.5(4) . . ?
O9 N11 O7 121.7(6) . . ?
O9 N11 O8 121.0(6) . . ?
O7 N11 O8 117.2(6) . . ?
O12 N12 O10 122.2(6) . . ?
O12 N12 O11 121.6(7) . . ?
O10 N12 O11 116.2(6) . . ?
O15 N13 O13 121.3(6) . . ?
O15 N13 O14 121.6(7) . . ?
O13 N13 O14 117.1(5) . . ?
C1 N1 C12 116.9(7) . . ?
C1 N1 Ni1 128.7(6) . . ?
C12 N1 Ni1 113.5(5) . . ?
C10 N2 C11 117.2(7) . . ?
C10 N2 Ni1 129.4(5) . . ?
C11 N2 Ni1 113.2(5) . . ?
C13 N3 C24 119.4(6) . . ?
C13 N3 Ni1 128.3(5) . . ?
C24 N3 Ni1 112.3(5) . . ?
C22 N4 C23 117.8(7) . . ?
C22 N4 Ni1 129.1(5) . . ?
C23 N4 Ni1 113.0(5) . . ?
C25 N5 C36 117.7(6) . . ?
C25 N5 Ni1 129.8(5) . . ?
C36 N5 Ni1 112.3(5) . . ?
C34 N6 C35 117.2(6) . . ?
C34 N6 Ni1 130.1(5) . . ?
C35 N6 Ni1 112.7(5) . . ?
N1 C1 C2 123.7(8) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.6(8) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C12 C4 C3 116.5(8) . . ?
C12 C4 C5 119.8(7) . . ?
C3 C4 C5 123.7(8) . . ?
C6 C5 C4 121.0(8) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 121.0(9) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C11 C7 C8 116.7(7) . . ?
C11 C7 C6 119.1(7) . . ?
C8 C7 C6 124.2(8) . . ?
C9 C8 C7 119.4(8) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 119.8(7) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
N2 C10 C9 122.9(8) . . ?
N2 C10 H10A 118.6 . . ?
C9 C10 H10A 118.6 . . ?
N2 C11 C7 124.0(7) . . ?
N2 C11 C12 116.4(7) . . ?
C7 C11 C12 119.6(7) . . ?
N1 C12 C4 124.2(7) . . ?
N1 C12 C11 116.4(7) . . ?
C4 C12 C11 119.4(7) . . ?
N3 C13 C14 121.5(8) . . ?
N3 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 120.2(8) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 120.3(7) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C24 119.8(8) . . ?
C17 C16 C15 124.1(7) . . ?
C24 C16 C15 116.1(8) . . ?
C18 C17 C16 121.3(8) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C19 121.4(8) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C20 C19 C23 117.7(7) . . ?
C20 C19 C18 124.6(8) . . ?
C23 C19 C18 117.7(8) . . ?
C21 C20 C19 120.4(8) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 118.5(8) . . ?
C20 C21 H21A 120.8 . . ?
C22 C21 H21A 120.8 . . ?
N4 C22 C21 123.0(8) . . ?
N4 C22 H22A 118.5 . . ?
C21 C22 H22A 118.5 . . ?
N4 C23 C19 122.6(7) . . ?
N4 C23 C24 116.8(7) . . ?
C19 C23 C24 120.6(7) . . ?
N3 C24 C16 122.6(7) . . ?
N3 C24 C23 118.3(6) . . ?
C16 C24 C23 119.1(7) . . ?
N5 C25 C26 123.7(7) . . ?
N5 C25 H25A 118.2 . . ?
C26 C25 H25A 118.2 . . ?
C27 C26 C25 119.0(7) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
C26 C27 C28 120.1(7) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C27 C28 C36 116.3(7) . . ?
C27 C28 C29 124.6(6) . . ?
C36 C28 C29 119.1(7) . . ?
C30 C29 C28 120.8(7) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C31 121.2(8) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C35 C31 C32 117.1(7) . . ?
C35 C31 C30 119.4(7) . . ?
C32 C31 C30 123.4(7) . . ?
C33 C32 C31 119.2(7) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 119.4(7) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
N6 C34 C33 123.7(7) . . ?
N6 C34 H34A 118.2 . . ?
C33 C34 H34A 118.2 . . ?
N6 C35 C31 123.2(7) . . ?
N6 C35 C36 116.6(7) . . ?
C31 C35 C36 120.1(6) . . ?
N5 C36 C28 123.1(7) . . ?
N5 C36 C35 117.7(6) . . ?
C28 C36 C35 119.2(7) . . ?
N7 C37 C38 124.3(7) . . ?
N7 C37 H37A 117.9 . . ?
C38 C37 H37A 117.9 . . ?
C39 C38 C37 118.8(8) . . ?
C39 C38 H38A 120.6 . . ?
C37 C38 H38A 120.6 . . ?
C38 C39 C40 119.1(8) . . ?
C38 C39 H39A 120.4 . . ?
C40 C39 H39A 120.4 . . ?
C39 C40 C48 118.9(7) . . ?
C39 C40 C41 122.1(7) . . ?
C48 C40 C41 119.0(7) . . ?
C42 C41 C40 120.6(7) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C43 121.3(7) . . ?
C41 C42 H42A 119.4 . . ?
C43 C42 H42A 119.4 . . ?
C44 C43 C47 118.4(7) . . ?
C44 C43 C42 121.3(7) . . ?
C47 C43 C42 120.2(7) . . ?
C45 C44 C43 119.2(7) . . ?
C45 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
C44 C45 C46 118.7(7) . . ?
C44 C45 H45A 120.7 . . ?
C46 C45 H45A 120.7 . . ?
N8 C46 C45 123.5(7) . . ?
N8 C46 H46A 118.2 . . ?
C45 C46 H46A 118.2 . . ?
N8 C47 C43 122.5(7) . . ?
N8 C47 C48 118.7(6) . . ?
C43 C47 C48 118.8(7) . . ?
N7 C48 C40 120.9(7) . . ?
N7 C48 C47 119.0(7) . . ?
C40 C48 C47 120.1(6) . . ?
N14 C49 C50 177.8(11) . . ?
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 179.2(11) . . ?
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 175.7(17) . . ?
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 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoLaPhen_3MeCN_250K
_database_code_depnum_ccdc_archive 'CCDC 2295283'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2022-03-10T10:29:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, C12 H8 La N7 O15, 3(C2 H3 N)'
_chemical_formula_sum            'C54 H41 Co La N16 O15'
_chemical_formula_weight         1351.87
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.5205(4)
_cell_length_b                   20.2855(5)
_cell_length_c                   22.2201(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5643.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    9440
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.06

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             2724
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.519   20.278   22.224   90.000   90.013   89.995
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.124
_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_absorpt_correction_T_min  0.6817
_exptl_absorpt_correction_T_max  0.7455
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.806

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.037
_diffrn_reflns_number            52511
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.114
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_coverage         0.82
_reflns_number_total             12440
_reflns_number_gt                11268
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12440
_refine_ls_number_parameters     787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0527
_refine_ls_wR_factor_gt          0.0503
_refine_ls_goodness_of_fit_ref   1
_refine_ls_restrained_S_all      1
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 4605 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(4)
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.046

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
La La -0.2871 2.4523 '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_
_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
La1 La 0.62184(2) 0.55493(2) 0.52010(2) 0.03031(5) Uani 1 1 d . . . . .
Co1 Co 0.24649(4) 0.47867(2) 0.25326(2) 0.03059(11) Uani 1 1 d . . . . .
O1 O 0.5397(2) 0.53917(13) 0.41049(12) 0.0387(7) Uani 1 1 d . . . . .
O2 O 0.6865(2) 0.59497(14) 0.40968(12) 0.0429(7) Uani 1 1 d . . . . .
O3 O 0.6024(3) 0.57625(15) 0.32607(12) 0.0571(9) Uani 1 1 d . . . . .
O4 O 0.5275(2) 0.66232(12) 0.48106(14) 0.0460(7) Uani 1 1 d . . . . .
O5 O 0.6888(2) 0.68045(13) 0.51237(13) 0.0466(7) Uani 1 1 d . . . . .
O6 O 0.5920(3) 0.76172(13) 0.47915(16) 0.0673(9) Uani 1 1 d . . . . .
O7 O 0.5515(2) 0.63678(15) 0.60891(14) 0.0516(8) Uani 1 1 d . . . . .
O8 O 0.7095(2) 0.59641(15) 0.62122(13) 0.0454(7) Uani 1 1 d . . . . .
O9 O 0.6473(3) 0.66666(17) 0.68564(14) 0.0758(11) Uani 1 1 d . . . . .
O10 O 0.5452(2) 0.49586(14) 0.62112(13) 0.0459(7) Uani 1 1 d . . . . .
O11 O 0.6875(2) 0.45215(15) 0.58325(12) 0.0455(7) Uani 1 1 d . . . . .
O12 O 0.6109(3) 0.40709(17) 0.66070(14) 0.0713(10) Uani 1 1 d . . . . .
O13 O 0.41324(19) 0.54787(14) 0.52062(13) 0.0427(6) Uani 1 1 d . . . . .
O14 O 0.4858(2) 0.45282(14) 0.50424(11) 0.0434(7) Uani 1 1 d . . . . .
O15 O 0.3133(2) 0.46297(16) 0.50279(15) 0.0639(10) Uani 1 1 d . . . . .
N7 N 0.7247(2) 0.45767(15) 0.45477(14) 0.0350(8) Uani 1 1 d . . . . .
N8 N 0.8414(2) 0.55138(15) 0.51595(13) 0.0332(6) Uani 1 1 d . . . . .
N9 N 0.6094(3) 0.57045(14) 0.38087(14) 0.0361(7) Uani 1 1 d . . . . .
N10 N 0.6025(3) 0.70267(15) 0.49090(14) 0.0428(8) Uani 1 1 d . . . . .
N11 N 0.6361(3) 0.63437(17) 0.63947(15) 0.0465(9) Uani 1 1 d . . . . .
N12 N 0.6134(3) 0.45089(18) 0.62276(14) 0.0446(8) Uani 1 1 d . . . . .
N13 N 0.4021(2) 0.48709(18) 0.50923(13) 0.0402(8) Uani 1 1 d . . . . .
N1 N 0.2840(2) 0.39789(15) 0.30976(14) 0.0357(7) Uani 1 1 d . . . . .
N2 N 0.2292(2) 0.39751(15) 0.19290(13) 0.0330(7) Uani 1 1 d . . . . .
N3 N 0.4129(2) 0.48666(16) 0.22960(14) 0.0384(8) Uani 1 1 d . . . . .
N4 N 0.2438(3) 0.55354(17) 0.18633(13) 0.0385(7) Uani 1 1 d . . . . .
N5 N 0.0822(2) 0.48593(15) 0.27550(13) 0.0313(7) Uani 1 1 d . . . . .
N6 N 0.2474(2) 0.55200(16) 0.32233(13) 0.0336(6) Uani 1 1 d . . . . .
C1 C 0.3134(4) 0.3997(2) 0.36700(18) 0.0457(11) Uani 1 1 d . . . . .
H1A H 0.307461 0.439732 0.388019 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3527(4) 0.3448(2) 0.3973(2) 0.0626(15) Uani 1 1 d . . . . .
H2A H 0.373561 0.347932 0.437876 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3605(5) 0.2865(2) 0.3673(2) 0.0697(16) Uani 1 1 d . . . . .
H3A H 0.387658 0.249095 0.387158 0.084 Uiso 1 1 calc R U . . .
C4 C 0.3282(4) 0.2818(2) 0.3068(2) 0.0568(13) Uani 1 1 d . . . . .
C5 C 0.3308(5) 0.2226(2) 0.2721(3) 0.0766(17) Uani 1 1 d . . . . .
H5A H 0.355677 0.183584 0.290001 0.092 Uiso 1 1 calc R U . . .
C6 C 0.2985(4) 0.2214(2) 0.2145(2) 0.0674(15) Uani 1 1 d . . . . .
H6A H 0.299569 0.181312 0.193234 0.081 Uiso 1 1 calc R U . . .
C7 C 0.2625(4) 0.27999(19) 0.1848(2) 0.0469(10) Uani 1 1 d . . . . .
C8 C 0.2305(4) 0.2823(2) 0.1243(2) 0.0519(12) Uani 1 1 d . . . . .
H8A H 0.231934 0.243976 0.100559 0.062 Uiso 1 1 calc R U . . .
C9 C 0.1973(4) 0.3405(2) 0.1001(2) 0.0506(11) Uani 1 1 d . . . . .
H9A H 0.173741 0.342499 0.060024 0.061 Uiso 1 1 calc R U . . .
C10 C 0.1987(3) 0.3971(2) 0.13558(18) 0.0408(10) Uani 1 1 d . . . . .
H10A H 0.177064 0.437099 0.118068 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2598(3) 0.33917(18) 0.21758(18) 0.0371(9) Uani 1 1 d . . . . .
C12 C 0.2912(3) 0.3396(2) 0.27988(19) 0.0404(10) Uani 1 1 d . . . . .
C13 C 0.4953(3) 0.4514(2) 0.2491(2) 0.0525(11) Uani 1 1 d . . . . .
H13A H 0.48281 0.419735 0.279199 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5985(4) 0.4586(3) 0.2276(2) 0.0678(15) Uani 1 1 d . . . . .
H14A H 0.653922 0.431711 0.242296 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6183(4) 0.5048(2) 0.1853(2) 0.0662(14) Uani 1 1 d . . . . .
H15A H 0.68808 0.510472 0.170557 0.079 Uiso 1 1 calc R U . . .
C16 C 0.5352(4) 0.5441(2) 0.1634(2) 0.0516(12) Uani 1 1 d . . . . .
C17 C 0.5490(5) 0.5940(3) 0.1190(2) 0.0684(16) Uani 1 1 d . . . . .
H17A H 0.617675 0.602625 0.103799 0.082 Uiso 1 1 calc R U . . .
C18 C 0.4662(5) 0.6285(3) 0.0985(2) 0.0666(16) Uani 1 1 d . . . . .
H18A H 0.478115 0.661362 0.069447 0.08 Uiso 1 1 calc R U . . .
C19 C 0.3585(4) 0.6170(2) 0.11965(19) 0.0530(13) Uani 1 1 d . . . . .
C20 C 0.2681(6) 0.6501(2) 0.0997(2) 0.0722(17) Uani 1 1 d . . . . .
H20A H 0.275193 0.683195 0.070268 0.087 Uiso 1 1 calc R U . . .
C21 C 0.1696(5) 0.6357(2) 0.1217(2) 0.0692(16) Uani 1 1 d . . . . .
H21A H 0.108938 0.65858 0.108035 0.083 Uiso 1 1 calc R U . . .
C22 C 0.1602(4) 0.5861(2) 0.1653(2) 0.0490(11) Uani 1 1 d . . . . .
H22A H 0.092009 0.575535 0.180134 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3425(3) 0.56874(19) 0.16366(17) 0.0401(10) Uani 1 1 d . . . . .
C24 C 0.4315(3) 0.53263(19) 0.18655(18) 0.0387(10) Uani 1 1 d . . . . .
C25 C 0.0008(3) 0.4516(2) 0.25343(18) 0.0382(8) Uani 1 1 d . . . . .
H25A H 0.015468 0.416962 0.226557 0.046 Uiso 1 1 calc R U . . .
C26 C -0.1050(3) 0.4645(2) 0.26824(18) 0.0466(11) Uani 1 1 d . . . . .
H26A H -0.16025 0.438701 0.2519 0.056 Uiso 1 1 calc R U . . .
C27 C -0.1280(4) 0.5151(2) 0.30682(17) 0.0471(10) Uani 1 1 d . . . . .
H27A H -0.199432 0.525122 0.316177 0.056 Uiso 1 1 calc R U . . .
C28 C -0.0453(3) 0.5517(2) 0.33224(16) 0.0346(8) Uani 1 1 d . . . . .
C29 C -0.0610(3) 0.6043(2) 0.37425(18) 0.0427(10) Uani 1 1 d . . . . .
H29A H -0.130878 0.616135 0.385322 0.051 Uiso 1 1 calc R U . . .
C30 C 0.0221(4) 0.6370(2) 0.39822(19) 0.0436(10) Uani 1 1 d . . . . .
H30A H 0.009192 0.671456 0.425558 0.052 Uiso 1 1 calc R U . . .
C31 C 0.1299(4) 0.62041(17) 0.38292(16) 0.0364(8) Uani 1 1 d . . . . .
C32 C 0.2203(4) 0.6504(2) 0.40867(19) 0.0456(11) Uani 1 1 d . . . . .
H32A H 0.212013 0.683811 0.437655 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3194(4) 0.6310(2) 0.3915(2) 0.0492(11) Uani 1 1 d . . . . .
H33A H 0.38033 0.650258 0.408891 0.059 Uiso 1 1 calc R U . . .
C34 C 0.3300(3) 0.5819(2) 0.34736(19) 0.0430(10) Uani 1 1 d . . . . .
H34A H 0.39909 0.5697 0.33505 0.052 Uiso 1 1 calc R U . . .
C35 C 0.1481(3) 0.57016(17) 0.34062(16) 0.0309(9) Uani 1 1 d . . . . .
C36 C 0.0592(3) 0.53514(17) 0.31516(16) 0.0302(8) Uani 1 1 d . . . . .
C37 C 0.6714(3) 0.4137(2) 0.42336(18) 0.0429(10) Uani 1 1 d . . . . .
H37A H 0.59663 0.417603 0.421931 0.051 Uiso 1 1 calc R U . . .
C38 C 0.7182(4) 0.3618(2) 0.3921(2) 0.0496(11) Uani 1 1 d . . . . .
H38A H 0.675863 0.331633 0.370656 0.06 Uiso 1 1 calc R U . . .
C39 C 0.8267(4) 0.3555(2) 0.3931(2) 0.0496(11) Uani 1 1 d . . . . .
H39A H 0.860223 0.320933 0.372205 0.06 Uiso 1 1 calc R U . . .
C40 C 0.8879(4) 0.40145(18) 0.42575(17) 0.0401(9) Uani 1 1 d . . . . .
C41 C 1.0024(3) 0.3985(2) 0.4280(2) 0.0481(11) Uani 1 1 d . . . . .
H41A H 1.038422 0.364739 0.407436 0.058 Uiso 1 1 calc R U . . .
C42 C 1.0587(3) 0.4433(2) 0.45911(18) 0.0482(10) Uani 1 1 d . . . . .
H42A H 1.133624 0.44019 0.460214 0.058 Uiso 1 1 calc R U . . .
C43 C 1.0067(3) 0.49541(17) 0.49045(16) 0.0358(9) Uani 1 1 d . . . . .
C44 C 1.0640(3) 0.54293(18) 0.52312(19) 0.0421(9) Uani 1 1 d . . . . .
H44A H 1.138616 0.539659 0.526788 0.051 Uiso 1 1 calc R U . . .
C45 C 1.0109(3) 0.5935(2) 0.54931(18) 0.0427(10) Uani 1 1 d . . . . .
H45A H 1.048285 0.626292 0.570574 0.051 Uiso 1 1 calc R U . . .
C46 C 0.8998(3) 0.59629(19) 0.54424(18) 0.0397(9) Uani 1 1 d . . . . .
H46A H 0.864239 0.632175 0.561968 0.048 Uiso 1 1 calc R U . . .
C47 C 0.8943(3) 0.50083(16) 0.48856(15) 0.0319(8) Uani 1 1 d . . . . .
C48 C 0.8338(3) 0.45257(18) 0.45621(15) 0.0328(8) Uani 1 1 d . . . . .
N14 N 0.4657(6) 0.2593(3) 0.5077(3) 0.117(3) Uani 1 1 d . . . . .
N15 N 0.4390(5) 0.7165(3) 0.8239(2) 0.1011(19) Uani 1 1 d . . . . .
N16 N 0.3686(10) 0.7448(5) 0.2220(4) 0.242(6) Uani 1 1 d . . . . .
C49 C 0.5460(8) 0.2749(3) 0.5244(3) 0.096(3) Uani 1 1 d . . . . .
C50 C 0.6522(7) 0.2928(3) 0.5461(3) 0.115(3) Uani 1 1 d . . . . .
H50A H 0.669029 0.267192 0.581668 0.172 Uiso 1 1 calc R U . . .
H50B H 0.653645 0.339387 0.555925 0.172 Uiso 1 1 calc R U . . .
H50C H 0.704511 0.28375 0.514932 0.172 Uiso 1 1 calc R U . . .
C51 C 0.4741(5) 0.7473(2) 0.7874(3) 0.0678(15) Uani 1 1 d . . . . .
C52 C 0.5174(7) 0.7875(3) 0.7406(3) 0.115(3) Uani 1 1 d . . . . .
H52A H 0.482081 0.830008 0.740632 0.173 Uiso 1 1 calc R U . . .
H52B H 0.506317 0.766073 0.702052 0.173 Uiso 1 1 calc R U . . .
H52C H 0.593345 0.793567 0.747297 0.173 Uiso 1 1 calc R U . . .
C53 C 0.3882(8) 0.7600(4) 0.2677(3) 0.130(3) Uani 1 1 d . . . . .
C54 C 0.4176(6) 0.7820(3) 0.3257(3) 0.113(3) Uani 1 1 d . . . . .
H54A H 0.485076 0.805314 0.323374 0.17 Uiso 1 1 calc R U . . .
H54B H 0.424858 0.744407 0.352334 0.17 Uiso 1 1 calc R U . . .
H54C H 0.362931 0.811377 0.341101 0.17 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 O13 2.616(2) . ?
La1 O4 2.626(3) . ?
La1 O8 2.638(3) . ?
La1 O11 2.644(3) . ?
La1 O1 2.663(3) . ?
La1 O5 2.686(3) . ?
La1 O14 2.705(3) . ?
La1 O2 2.708(3) . ?
La1 O10 2.720(3) . ?
La1 O7 2.725(3) . ?
La1 N8 2.752(3) . ?
La1 N7 2.767(3) . ?
Co1 N1 2.117(3) . ?
Co1 N5 2.121(3) . ?
Co1 N4 2.126(3) . ?
Co1 N2 2.135(3) . ?
Co1 N6 2.137(3) . ?
Co1 N3 2.155(3) . ?
O1 N9 1.264(4) . ?
O2 N9 1.261(4) . ?
O3 N9 1.227(4) . ?
O4 N10 1.265(4) . ?
O5 N10 1.264(4) . ?
O6 N10 1.233(4) . ?
O7 N11 1.259(4) . ?
O8 N11 1.266(4) . ?
O9 N11 1.225(4) . ?
O10 N12 1.250(4) . ?
O11 N12 1.278(4) . ?
O12 N12 1.225(4) . ?
O13 N13 1.266(4) . ?
O14 N13 1.262(4) . ?
O15 N13 1.223(4) . ?
N7 C37 1.314(5) . ?
N7 C48 1.370(4) . ?
N8 C46 1.326(5) . ?
N8 C47 1.364(4) . ?
N1 C1 1.325(5) . ?
N1 C12 1.360(5) . ?
N2 C10 1.329(5) . ?
N2 C11 1.360(5) . ?
N3 C13 1.328(5) . ?
N3 C24 1.356(5) . ?
N4 C22 1.323(5) . ?
N4 C23 1.369(5) . ?
N5 C25 1.328(5) . ?
N5 C36 1.362(4) . ?
N6 C34 1.322(5) . ?
N6 C35 1.358(4) . ?
C1 C2 1.392(6) . ?
C1 H1A 0.94 . ?
C2 C3 1.361(6) . ?
C2 H2A 0.94 . ?
C3 C4 1.408(6) . ?
C3 H3A 0.94 . ?
C4 C12 1.394(6) . ?
C4 C5 1.428(7) . ?
C5 C6 1.342(7) . ?
C5 H5A 0.94 . ?
C6 C7 1.432(6) . ?
C6 H6A 0.94 . ?
C7 C11 1.404(5) . ?
C7 C8 1.405(6) . ?
C8 C9 1.361(6) . ?
C8 H8A 0.94 . ?
C9 C10 1.392(6) . ?
C9 H9A 0.94 . ?
C10 H10A 0.94 . ?
C11 C12 1.439(5) . ?
C13 C14 1.386(6) . ?
C13 H13A 0.94 . ?
C14 C15 1.350(7) . ?
C14 H14A 0.94 . ?
C15 C16 1.399(7) . ?
C15 H15A 0.94 . ?
C16 C24 1.415(5) . ?
C16 C17 1.424(7) . ?
C17 C18 1.331(7) . ?
C17 H17A 0.94 . ?
C18 C19 1.447(7) . ?
C18 H18A 0.94 . ?
C19 C20 1.389(7) . ?
C19 C23 1.399(6) . ?
C20 C21 1.359(8) . ?
C20 H20A 0.94 . ?
C21 C22 1.402(6) . ?
C21 H21A 0.94 . ?
C22 H22A 0.94 . ?
C23 C24 1.427(6) . ?
C25 C26 1.390(5) . ?
C25 H25A 0.94 . ?
C26 C27 1.368(5) . ?
C26 H26A 0.94 . ?
C27 C28 1.395(5) . ?
C27 H27A 0.94 . ?
C28 C36 1.403(5) . ?
C28 C29 1.430(6) . ?
C29 C30 1.345(6) . ?
C29 H29A 0.94 . ?
C30 C31 1.433(6) . ?
C30 H30A 0.94 . ?
C31 C35 1.405(5) . ?
C31 C32 1.406(6) . ?
C32 C33 1.358(6) . ?
C32 H32A 0.94 . ?
C33 C34 1.404(6) . ?
C33 H33A 0.94 . ?
C34 H34A 0.94 . ?
C35 C36 1.437(5) . ?
C37 C38 1.390(6) . ?
C37 H37A 0.94 . ?
C38 C39 1.365(6) . ?
C38 H38A 0.94 . ?
C39 C40 1.407(6) . ?
C39 H39A 0.94 . ?
C40 C48 1.411(5) . ?
C40 C41 1.436(6) . ?
C41 C42 1.341(6) . ?
C41 H41A 0.94 . ?
C42 C43 1.424(5) . ?
C42 H42A 0.94 . ?
C43 C44 1.404(5) . ?
C43 C47 1.413(5) . ?
C44 C45 1.354(5) . ?
C44 H44A 0.94 . ?
C45 C46 1.397(5) . ?
C45 H45A 0.94 . ?
C46 H46A 0.94 . ?
C47 C48 1.432(5) . ?
N14 C49 1.117(10) . ?
N15 C51 1.115(7) . ?
N16 C53 1.089(9) . ?
C49 C50 1.460(10) . ?
C50 H50A 0.97 . ?
C50 H50B 0.97 . ?
C50 H50C 0.97 . ?
C51 C52 1.428(8) . ?
C52 H52A 0.97 . ?
C52 H52B 0.97 . ?
C52 H52C 0.97 . ?
C53 C54 1.412(9) . ?
C54 H54A 0.97 . ?
C54 H54B 0.97 . ?
C54 H54C 0.97 . ?

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 La1 O4 66.27(8) . . ?
O13 La1 O8 115.41(9) . . ?
O4 La1 O8 101.77(9) . . ?
O13 La1 O11 105.36(9) . . ?
O4 La1 O11 165.79(9) . . ?
O8 La1 O11 70.74(9) . . ?
O13 La1 O1 67.17(8) . . ?
O4 La1 O1 67.90(8) . . ?
O8 La1 O1 167.90(8) . . ?
O11 La1 O1 120.71(8) . . ?
O13 La1 O5 111.32(8) . . ?
O4 La1 O5 48.15(8) . . ?
O8 La1 O5 67.81(9) . . ?
O11 La1 O5 133.19(9) . . ?
O1 La1 O5 100.12(8) . . ?
O13 La1 O14 47.92(8) . . ?
O4 La1 O14 107.99(8) . . ?
O8 La1 O14 128.11(8) . . ?
O11 La1 O14 70.19(9) . . ?
O1 La1 O14 62.98(8) . . ?
O5 La1 O14 156.07(9) . . ?
O13 La1 O2 108.60(9) . . ?
O4 La1 O2 65.57(9) . . ?
O8 La1 O2 123.47(8) . . ?
O11 La1 O2 128.63(9) . . ?
O1 La1 O2 47.38(8) . . ?
O5 La1 O2 64.19(9) . . ?
O14 La1 O2 107.45(8) . . ?
O13 La1 O10 67.65(9) . . ?
O4 La1 O10 118.64(9) . . ?
O8 La1 O10 65.45(9) . . ?
O11 La1 O10 47.49(9) . . ?
O1 La1 O10 124.45(8) . . ?
O5 La1 O10 125.49(9) . . ?
O14 La1 O10 63.11(8) . . ?
O2 La1 O10 170.19(8) . . ?
O13 La1 O7 72.99(9) . . ?
O4 La1 O7 65.69(10) . . ?
O8 La1 O7 47.43(9) . . ?
O11 La1 O7 101.33(9) . . ?
O1 La1 O7 127.64(9) . . ?
O5 La1 O7 64.50(9) . . ?
O14 La1 O7 110.93(9) . . ?
O2 La1 O7 124.75(9) . . ?
O10 La1 O7 63.68(9) . . ?
O13 La1 N8 175.07(8) . . ?
O4 La1 N8 117.41(9) . . ?
O8 La1 N8 67.75(9) . . ?
O11 La1 N8 71.73(9) . . ?
O1 La1 N8 110.61(8) . . ?
O5 La1 N8 73.21(9) . . ?
O14 La1 N8 127.21(9) . . ?
O2 La1 N8 71.27(9) . . ?
O10 La1 N8 111.64(9) . . ?
O7 La1 N8 111.29(9) . . ?
O13 La1 N7 115.33(9) . . ?
O4 La1 N7 128.88(9) . . ?
O8 La1 N7 118.72(9) . . ?
O11 La1 N7 64.63(8) . . ?
O1 La1 N7 67.31(9) . . ?
O5 La1 N7 119.82(9) . . ?
O14 La1 N7 71.26(9) . . ?
O2 La1 N7 66.39(9) . . ?
O10 La1 N7 106.44(9) . . ?
O7 La1 N7 164.71(9) . . ?
N8 La1 N7 59.92(9) . . ?
N1 Co1 N5 97.52(12) . . ?
N1 Co1 N4 166.22(13) . . ?
N5 Co1 N4 95.64(12) . . ?
N1 Co1 N2 78.35(12) . . ?
N5 Co1 N2 95.81(12) . . ?
N4 Co1 N2 96.30(12) . . ?
N1 Co1 N6 96.42(12) . . ?
N5 Co1 N6 77.85(11) . . ?
N4 Co1 N6 90.30(12) . . ?
N2 Co1 N6 171.30(12) . . ?
N1 Co1 N3 89.33(12) . . ?
N5 Co1 N3 171.68(12) . . ?
N4 Co1 N3 77.91(13) . . ?
N2 Co1 N3 90.17(12) . . ?
N6 Co1 N3 96.76(12) . . ?
N9 O1 La1 98.6(2) . . ?
N9 O2 La1 96.5(2) . . ?
N10 O4 La1 98.4(2) . . ?
N10 O5 La1 95.5(2) . . ?
N11 O7 La1 95.5(2) . . ?
N11 O8 La1 99.5(2) . . ?
N12 O10 La1 96.0(2) . . ?
N12 O11 La1 98.9(2) . . ?
N13 O13 La1 99.3(2) . . ?
N13 O14 La1 95.1(2) . . ?
C37 N7 C48 117.9(3) . . ?
C37 N7 La1 121.7(3) . . ?
C48 N7 La1 120.4(2) . . ?
C46 N8 C47 117.4(3) . . ?
C46 N8 La1 121.1(2) . . ?
C47 N8 La1 121.3(2) . . ?
O3 N9 O2 121.4(3) . . ?
O3 N9 O1 121.1(3) . . ?
O2 N9 O1 117.5(3) . . ?
O6 N10 O5 121.1(3) . . ?
O6 N10 O4 120.9(4) . . ?
O5 N10 O4 118.0(3) . . ?
O9 N11 O7 121.8(4) . . ?
O9 N11 O8 120.7(4) . . ?
O7 N11 O8 117.5(3) . . ?
O12 N12 O10 122.1(4) . . ?
O12 N12 O11 120.4(4) . . ?
O10 N12 O11 117.5(3) . . ?
O15 N13 O14 121.6(4) . . ?
O15 N13 O13 120.9(3) . . ?
O14 N13 O13 117.5(3) . . ?
C1 N1 C12 118.3(3) . . ?
C1 N1 Co1 127.6(3) . . ?
C12 N1 Co1 113.5(2) . . ?
C10 N2 C11 117.5(3) . . ?
C10 N2 Co1 129.5(3) . . ?
C11 N2 Co1 112.9(2) . . ?
C13 N3 C24 117.9(4) . . ?
C13 N3 Co1 129.1(3) . . ?
C24 N3 Co1 113.0(3) . . ?
C22 N4 C23 118.2(4) . . ?
C22 N4 Co1 128.0(3) . . ?
C23 N4 Co1 113.8(3) . . ?
C25 N5 C36 117.5(3) . . ?
C25 N5 Co1 128.4(3) . . ?
C36 N5 Co1 114.0(2) . . ?
C34 N6 C35 117.8(3) . . ?
C34 N6 Co1 128.7(3) . . ?
C35 N6 Co1 113.5(2) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C12 C4 C3 116.7(4) . . ?
C12 C4 C5 118.8(4) . . ?
C3 C4 C5 124.4(4) . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 121.1(5) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C11 C7 C8 117.4(4) . . ?
C11 C7 C6 118.6(4) . . ?
C8 C7 C6 123.9(4) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
N2 C10 C9 123.4(4) . . ?
N2 C10 H10A 118.3 . . ?
C9 C10 H10A 118.3 . . ?
N2 C11 C7 122.8(4) . . ?
N2 C11 C12 117.4(3) . . ?
C7 C11 C12 119.8(4) . . ?
N1 C12 C4 122.9(4) . . ?
N1 C12 C11 117.2(3) . . ?
C4 C12 C11 119.9(4) . . ?
N3 C13 C14 123.7(5) . . ?
N3 C13 H13A 118.1 . . ?
C14 C13 H13A 118.1 . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C24 117.5(4) . . ?
C15 C16 C17 123.8(5) . . ?
C24 C16 C17 118.7(5) . . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 122.0(5) . . ?
C17 C18 H18A 119 . . ?
C19 C18 H18A 119 . . ?
C20 C19 C23 116.5(5) . . ?
C20 C19 C18 125.3(5) . . ?
C23 C19 C18 118.2(5) . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C20 C21 C22 118.7(5) . . ?
C20 C21 H21A 120.7 . . ?
C22 C21 H21A 120.7 . . ?
N4 C22 C21 122.4(5) . . ?
N4 C22 H22A 118.8 . . ?
C21 C22 H22A 118.8 . . ?
N4 C23 C19 122.9(4) . . ?
N4 C23 C24 117.3(3) . . ?
C19 C23 C24 119.8(4) . . ?
N3 C24 C16 121.8(4) . . ?
N3 C24 C23 118.0(4) . . ?
C16 C24 C23 120.1(4) . . ?
N5 C25 C26 123.0(4) . . ?
N5 C25 H25A 118.5 . . ?
C26 C25 H25A 118.5 . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C26 C27 C28 119.8(4) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C27 C28 C36 117.1(4) . . ?
C27 C28 C29 124.0(4) . . ?
C36 C28 C29 118.9(4) . . ?
C30 C29 C28 121.3(4) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C29 C30 C31 121.3(4) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C35 C31 C32 117.1(4) . . ?
C35 C31 C30 118.8(4) . . ?
C32 C31 C30 124.0(4) . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C32 C33 C34 119.3(4) . . ?
C32 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
N6 C34 C33 123.0(4) . . ?
N6 C34 H34A 118.5 . . ?
C33 C34 H34A 118.5 . . ?
N6 C35 C31 123.0(4) . . ?
N6 C35 C36 117.2(3) . . ?
C31 C35 C36 119.8(3) . . ?
N5 C36 C28 123.2(3) . . ?
N5 C36 C35 117.0(3) . . ?
C28 C36 C35 119.8(3) . . ?
N7 C37 C38 124.4(4) . . ?
N7 C37 H37A 117.8 . . ?
C38 C37 H37A 117.8 . . ?
C39 C38 C37 118.9(4) . . ?
C39 C38 H38A 120.6 . . ?
C37 C38 H38A 120.6 . . ?
C38 C39 C40 119.2(4) . . ?
C38 C39 H39A 120.4 . . ?
C40 C39 H39A 120.4 . . ?
C39 C40 C48 118.2(4) . . ?
C39 C40 C41 122.3(4) . . ?
C48 C40 C41 119.5(4) . . ?
C42 C41 C40 121.1(4) . . ?
C42 C41 H41A 119.5 . . ?
C40 C41 H41A 119.5 . . ?
C41 C42 C43 120.9(4) . . ?
C41 C42 H42A 119.5 . . ?
C43 C42 H42A 119.5 . . ?
C44 C43 C47 118.1(3) . . ?
C44 C43 C42 122.0(4) . . ?
C47 C43 C42 119.9(4) . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
C44 C45 C46 119.0(4) . . ?
C44 C45 H45A 120.5 . . ?
C46 C45 H45A 120.5 . . ?
N8 C46 C45 124.0(4) . . ?
N8 C46 H46A 118 . . ?
C45 C46 H46A 118 . . ?
N8 C47 C43 121.9(3) . . ?
N8 C47 C48 118.8(3) . . ?
C43 C47 C48 119.3(3) . . ?
N7 C48 C40 121.5(4) . . ?
N7 C48 C47 119.2(3) . . ?
C40 C48 C47 119.3(3) . . ?
N14 C49 C50 177.8(8) . . ?
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 179.0(7) . . ?
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 177.0(15) . . ?
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 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NiLaPhen_3MeCN_340K
_database_code_depnum_ccdc_archive 'CCDC 2295291'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2023-09-09T13:54:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 N6 Ni, C12 H8 La N7 O15, 3(C2 H3 N)'
_chemical_formula_sum            'C54 H41 La N16 Ni O15'
_chemical_formula_weight         1351.65
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.5426(18)
_cell_length_b                   20.322(4)
_cell_length_c                   22.424(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5715.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    340(2)
_cell_measurement_reflns_used    4030
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      21.37

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             2728

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.149
_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_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_T_max  0.7443
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.874

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      340(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_av_unetI/netI     0.1516
_diffrn_reflns_number            31681
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         26.474
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.97
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.905
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.883
_reflns_Friedel_coverage         0.782
_reflns_number_total             10684
_reflns_number_gt                6056
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10684
_refine_ls_number_parameters     737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_restrained_S_all      0.858
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_abs_structure_details 
;
 Flack x determined using 1981 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.049(15)
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.078

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
La La -0.2871 2.4523 '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'
Ni Ni 0.3393 1.1124 '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_
_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
La1 La 0.62416(4) 0.55595(3) 0.52031(3) 0.04597(17) Uani 1 1 d . . . . .
Ni1 Ni 0.24910(10) 0.47864(6) 0.25356(6) 0.0445(3) Uani 1 1 d . . . . .
O1 O 0.5456(5) 0.5422(4) 0.4106(3) 0.059(2) Uani 1 1 d . . . . .
O2 O 0.6920(6) 0.5967(4) 0.4119(4) 0.064(2) Uani 1 1 d . . . . .
O3 O 0.6096(7) 0.5789(4) 0.3274(4) 0.085(3) Uani 1 1 d . . . . .
O4 O 0.5306(5) 0.6637(4) 0.4814(4) 0.068(2) Uani 1 1 d . . . . .
O5 O 0.6924(6) 0.6806(4) 0.5143(4) 0.070(2) Uani 1 1 d . . . . .
O6 O 0.5977(7) 0.7623(4) 0.4808(5) 0.103(3) Uani 1 1 d . . . . .
O7 O 0.5533(7) 0.6365(5) 0.6089(4) 0.079(3) Uani 1 1 d . . . . .
O8 O 0.7099(6) 0.5973(4) 0.6212(4) 0.066(2) Uani 1 1 d . . . . .
O9 O 0.6474(9) 0.6662(5) 0.6851(4) 0.115(4) Uani 1 1 d . . . . .
O10 O 0.5475(6) 0.4949(4) 0.6203(4) 0.069(2) Uani 1 1 d . . . . .
O11 O 0.6907(6) 0.4532(4) 0.5827(4) 0.066(2) Uani 1 1 d . . . . .
O12 O 0.6154(8) 0.4073(5) 0.6592(4) 0.102(3) Uani 1 1 d . . . . .
O13 O 0.4153(5) 0.5495(4) 0.5202(4) 0.063(2) Uani 1 1 d . . . . .
O14 O 0.4872(5) 0.4544(4) 0.5033(3) 0.062(2) Uani 1 1 d . . . . .
O15 O 0.3155(6) 0.4652(4) 0.5020(4) 0.090(3) Uani 1 1 d . . . . .
N7 N 0.7272(6) 0.4589(5) 0.4549(4) 0.053(3) Uani 1 1 d . . . . .
N8 N 0.8435(5) 0.5509(4) 0.5168(4) 0.049(2) Uani 1 1 d . . . . .
N9 N 0.6171(8) 0.5728(5) 0.3808(4) 0.059(2) Uani 1 1 d . . . . .
N10 N 0.6066(9) 0.7029(5) 0.4919(4) 0.071(3) Uani 1 1 d . . . . .
N11 N 0.6360(10) 0.6350(5) 0.6394(5) 0.068(3) Uani 1 1 d . . . . .
N12 N 0.6163(9) 0.4507(6) 0.6227(4) 0.067(2) Uani 1 1 d . . . . .
N13 N 0.4035(6) 0.4893(6) 0.5087(4) 0.064(3) Uani 1 1 d . . . . .
N1 N 0.2823(6) 0.4003(5) 0.3093(4) 0.054(2) Uani 1 1 d . . . . .
N2 N 0.2314(6) 0.4002(4) 0.1934(4) 0.048(2) Uani 1 1 d . . . . .
N3 N 0.4115(6) 0.4867(5) 0.2310(4) 0.054(2) Uani 1 1 d . . . . .
N4 N 0.2417(7) 0.5514(5) 0.1881(4) 0.051(2) Uani 1 1 d . . . . .
N5 N 0.0869(6) 0.4860(4) 0.2741(4) 0.044(2) Uani 1 1 d . . . . .
N6 N 0.2519(6) 0.5492(5) 0.3198(3) 0.045(2) Uani 1 1 d . . . . .
C1 C 0.3091(9) 0.4010(7) 0.3663(6) 0.069(4) Uani 1 1 d . . . . .
H1A H 0.303767 0.440593 0.38696 0.083 Uiso 1 1 calc R U . . .
C2 C 0.3449(11) 0.3461(7) 0.3971(6) 0.088(5) Uani 1 1 d . . . . .
H2A H 0.36447 0.348736 0.43704 0.106 Uiso 1 1 calc R U . . .
C3 C 0.3505(11) 0.2879(7) 0.3667(7) 0.093(5) Uani 1 1 d . . . . .
H3A H 0.375599 0.25071 0.386319 0.111 Uiso 1 1 calc R U . . .
C4 C 0.3201(10) 0.2826(6) 0.3079(7) 0.079(4) Uani 1 1 d . . . . .
C5 C 0.3219(12) 0.2236(7) 0.2719(8) 0.104(5) Uani 1 1 d . . . . .
H5A H 0.344559 0.184529 0.289387 0.125 Uiso 1 1 calc R U . . .
C6 C 0.2937(11) 0.2229(7) 0.2167(8) 0.095(5) Uani 1 1 d . . . . .
H6A H 0.29451 0.183252 0.195999 0.114 Uiso 1 1 calc R U . . .
C7 C 0.2610(9) 0.2814(6) 0.1866(6) 0.067(3) Uani 1 1 d . . . . .
C8 C 0.2309(10) 0.2856(7) 0.1274(7) 0.075(4) Uani 1 1 d . . . . .
H8A H 0.231111 0.247565 0.104317 0.09 Uiso 1 1 calc R U . . .
C9 C 0.2009(9) 0.3438(7) 0.1016(6) 0.074(4) Uani 1 1 d . . . . .
H9A H 0.180092 0.34573 0.061853 0.088 Uiso 1 1 calc R U . . .
C10 C 0.2027(8) 0.4005(6) 0.1373(5) 0.059(3) Uani 1 1 d . . . . .
H10A H 0.182482 0.44031 0.120206 0.071 Uiso 1 1 calc R U . . .
C11 C 0.2590(8) 0.3412(6) 0.2195(5) 0.057(3) Uani 1 1 d . . . . .
C12 C 0.2861(8) 0.3418(6) 0.2806(5) 0.057(3) Uani 1 1 d . . . . .
C13 C 0.4932(8) 0.4529(6) 0.2508(6) 0.067(3) Uani 1 1 d . . . . .
H13A H 0.479833 0.421825 0.280252 0.08 Uiso 1 1 calc R U . . .
C14 C 0.5971(9) 0.4594(7) 0.2317(7) 0.089(5) Uani 1 1 d . . . . .
H14A H 0.651417 0.433778 0.247718 0.106 Uiso 1 1 calc R U . . .
C15 C 0.6173(11) 0.5054(7) 0.1881(7) 0.088(4) Uani 1 1 d . . . . .
H15A H 0.686359 0.510871 0.173786 0.105 Uiso 1 1 calc R U . . .
C16 C 0.5343(9) 0.5441(7) 0.1652(6) 0.064(4) Uani 1 1 d . . . . .
C17 C 0.5465(13) 0.5930(9) 0.1213(8) 0.108(6) Uani 1 1 d . . . . .
H17A H 0.614416 0.60187 0.106684 0.13 Uiso 1 1 calc R U . . .
C18 C 0.4632(14) 0.6274(8) 0.0998(7) 0.093(5) Uani 1 1 d . . . . .
H18A H 0.474304 0.659429 0.070846 0.112 Uiso 1 1 calc R U . . .
C19 C 0.3552(11) 0.6147(6) 0.1219(5) 0.066(4) Uani 1 1 d . . . . .
C20 C 0.2678(14) 0.6466(7) 0.1012(6) 0.091(5) Uani 1 1 d . . . . .
H20A H 0.275388 0.679135 0.072299 0.109 Uiso 1 1 calc R U . . .
C21 C 0.1682(12) 0.6314(7) 0.1225(6) 0.085(5) Uani 1 1 d . . . . .
H21A H 0.108232 0.652972 0.107897 0.102 Uiso 1 1 calc R U . . .
C22 C 0.1585(10) 0.5833(6) 0.1662(5) 0.064(4) Uani 1 1 d . . . . .
H22A H 0.090926 0.57315 0.180563 0.077 Uiso 1 1 calc R U . . .
C23 C 0.3404(9) 0.5664(6) 0.1664(5) 0.058(3) Uani 1 1 d . . . . .
C24 C 0.4315(9) 0.5323(6) 0.1887(5) 0.055(3) Uani 1 1 d . . . . .
C25 C 0.0059(8) 0.4512(7) 0.2530(5) 0.061(3) Uani 1 1 d . . . . .
H25A H 0.019518 0.416242 0.227378 0.073 Uiso 1 1 calc R U . . .
C26 C -0.0996(7) 0.4657(7) 0.2683(5) 0.071(4) Uani 1 1 d . . . . .
H26A H -0.154799 0.441128 0.251836 0.085 Uiso 1 1 calc R U . . .
C27 C -0.1218(10) 0.5141(6) 0.3062(5) 0.067(3) Uani 1 1 d . . . . .
H27A H -0.192223 0.52407 0.315592 0.08 Uiso 1 1 calc R U . . .
C28 C -0.0378(7) 0.5501(6) 0.3319(5) 0.050(3) Uani 1 1 d . . . . .
C29 C -0.0534(9) 0.6019(6) 0.3742(5) 0.061(3) Uani 1 1 d . . . . .
H29A H -0.122253 0.613162 0.38568 0.074 Uiso 1 1 calc R U . . .
C30 C 0.0297(9) 0.6343(7) 0.3974(6) 0.066(4) Uani 1 1 d . . . . .
H30A H 0.016878 0.668282 0.424303 0.08 Uiso 1 1 calc R U . . .
C31 C 0.1370(9) 0.6187(5) 0.3824(5) 0.050(3) Uani 1 1 d . . . . .
C32 C 0.2259(9) 0.6486(6) 0.4078(5) 0.066(3) Uani 1 1 d . . . . .
H32A H 0.218608 0.681744 0.436105 0.079 Uiso 1 1 calc R U . . .
C33 C 0.3249(9) 0.6275(6) 0.3896(6) 0.069(4) Uani 1 1 d . . . . .
H33A H 0.385774 0.645569 0.406751 0.083 Uiso 1 1 calc R U . . .
C34 C 0.3349(9) 0.5787(6) 0.3452(6) 0.063(4) Uani 1 1 d . . . . .
H34A H 0.402992 0.566517 0.333017 0.075 Uiso 1 1 calc R U . . .
C35 C 0.1538(7) 0.5690(5) 0.3399(4) 0.041(3) Uani 1 1 d . . . . .
C36 C 0.0654(8) 0.5341(5) 0.3145(5) 0.046(3) Uani 1 1 d . . . . .
C37 C 0.6731(9) 0.4152(6) 0.4236(6) 0.070(4) Uani 1 1 d . . . . .
H37A H 0.599286 0.419231 0.42249 0.083 Uiso 1 1 calc R U . . .
C38 C 0.7194(9) 0.3632(6) 0.3922(6) 0.068(4) Uani 1 1 d . . . . .
H38A H 0.678181 0.333092 0.371104 0.082 Uiso 1 1 calc R U . . .
C39 C 0.8291(10) 0.3587(7) 0.3939(6) 0.077(4) Uani 1 1 d . . . . .
H39A H 0.862886 0.325674 0.372164 0.093 Uiso 1 1 calc R U . . .
C40 C 0.8902(9) 0.4020(5) 0.4271(5) 0.059(3) Uani 1 1 d . . . . .
C41 C 1.0038(9) 0.3989(6) 0.4287(6) 0.071(4) Uani 1 1 d . . . . .
H41A H 1.039548 0.365966 0.407971 0.085 Uiso 1 1 calc R U . . .
C42 C 1.0589(8) 0.4437(7) 0.4604(5) 0.066(3) Uani 1 1 d . . . . .
H42A H 1.132869 0.440653 0.461832 0.08 Uiso 1 1 calc R U . . .
C43 C 1.0080(8) 0.4949(5) 0.4912(5) 0.050(3) Uani 1 1 d . . . . .
C44 C 1.0639(8) 0.5426(6) 0.5242(6) 0.065(3) Uani 1 1 d . . . . .
H44A H 1.13759 0.539483 0.52751 0.078 Uiso 1 1 calc R U . . .
C45 C 1.0125(9) 0.5928(6) 0.5511(5) 0.066(3) Uani 1 1 d . . . . .
H45A H 1.049451 0.62456 0.572727 0.079 Uiso 1 1 calc R U . . .
C46 C 0.9009(8) 0.5954(6) 0.5453(5) 0.056(3) Uani 1 1 d . . . . .
H46A H 0.865234 0.630664 0.562588 0.067 Uiso 1 1 calc R U . . .
C47 C 0.8961(7) 0.5011(5) 0.4893(4) 0.048(3) Uani 1 1 d . . . . .
C48 C 0.8360(7) 0.4536(5) 0.4566(4) 0.045(3) Uiso 1 1 d . . . . .
N14 N 0.4600(11) 0.2593(7) 0.5083(7) 0.134(5) Uiso 1 1 d . . . . .
N15 N 0.4451(11) 0.7180(8) 0.8239(8) 0.142(6) Uiso 1 1 d . . . . .
N16 N 0.381(3) 0.7526(15) 0.2244(14) 0.296(15) Uiso 1 1 d . . . . .
C49 C 0.5449(13) 0.2762(8) 0.5226(8) 0.115(5) Uiso 1 1 d . . . . .
C50 C 0.6440(13) 0.2908(9) 0.5434(8) 0.155(7) Uiso 1 1 d . . . . .
H50A H 0.658489 0.264945 0.578306 0.232 Uiso 1 1 calc R U . . .
H50B H 0.647474 0.336674 0.553329 0.232 Uiso 1 1 calc R U . . .
H50C H 0.695931 0.28102 0.513217 0.232 Uiso 1 1 calc R U . . .
C51 C 0.4773(12) 0.7477(8) 0.7875(8) 0.101(5) Uiso 1 1 d . . . . .
C52 C 0.5173(15) 0.7877(11) 0.7382(10) 0.173(9) Uiso 1 1 d . . . . .
H52A H 0.464417 0.819609 0.727195 0.26 Uiso 1 1 calc R U . . .
H52B H 0.532355 0.759838 0.704629 0.26 Uiso 1 1 calc R U . . .
H52C H 0.581282 0.809793 0.750335 0.26 Uiso 1 1 calc R U . . .
C53 C 0.385(3) 0.7577(17) 0.2697(16) 0.232(13) Uiso 1 1 d . . . . .
C54 C 0.4223(15) 0.7832(10) 0.3252(10) 0.162(8) Uiso 1 1 d . . . . .
H54A H 0.464441 0.821892 0.31812 0.242 Uiso 1 1 calc R U . . .
H54B H 0.465043 0.75066 0.344954 0.242 Uiso 1 1 calc R U . . .
H54C H 0.362431 0.794366 0.349894 0.242 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 O13 2.622(6) . ?
La1 O4 2.633(7) . ?
La1 O8 2.642(8) . ?
La1 O11 2.648(8) . ?
La1 O1 2.665(7) . ?
La1 O5 2.677(8) . ?
La1 O2 2.706(8) . ?
La1 O14 2.712(7) . ?
La1 O7 2.723(9) . ?
La1 O10 2.737(8) . ?
La1 N8 2.754(7) . ?
La1 N7 2.777(9) . ?
Ni1 N6 2.064(9) . ?
Ni1 N1 2.066(9) . ?
Ni1 N4 2.086(10) . ?
Ni1 N5 2.091(7) . ?
Ni1 N2 2.100(9) . ?
Ni1 N3 2.105(8) . ?
O1 N9 1.278(11) . ?
O2 N9 1.266(11) . ?
O3 N9 1.208(10) . ?
O4 N10 1.264(11) . ?
O5 N10 1.271(11) . ?
O6 N10 1.238(11) . ?
O7 N11 1.243(12) . ?
O8 N11 1.271(12) . ?
O9 N11 1.212(12) . ?
O10 N12 1.247(13) . ?
O11 N12 1.294(12) . ?
O12 N12 1.204(12) . ?
O13 N13 1.259(12) . ?
O14 N13 1.272(10) . ?
O15 N13 1.217(10) . ?
N7 C37 1.320(13) . ?
N7 C48 1.370(11) . ?
N8 C46 1.321(12) . ?
N8 C47 1.356(12) . ?
N1 C1 1.323(14) . ?
N1 C12 1.353(14) . ?
N2 C10 1.309(13) . ?
N2 C11 1.378(13) . ?
N3 C13 1.310(13) . ?
N3 C24 1.349(13) . ?
N4 C22 1.324(13) . ?
N4 C23 1.364(13) . ?
N5 C25 1.326(13) . ?
N5 C36 1.359(12) . ?
N6 C34 1.329(12) . ?
N6 C35 1.371(11) . ?
C1 C2 1.387(16) . ?
C1 H1A 0.93 . ?
C2 C3 1.367(17) . ?
C2 H2A 0.93 . ?
C3 C4 1.376(17) . ?
C3 H3A 0.93 . ?
C4 C12 1.414(16) . ?
C4 C5 1.446(19) . ?
C5 C6 1.287(18) . ?
C5 H5A 0.93 . ?
C6 C7 1.427(18) . ?
C6 H6A 0.93 . ?
C7 C8 1.383(16) . ?
C7 C11 1.422(15) . ?
C8 C9 1.371(17) . ?
C8 H8A 0.93 . ?
C9 C10 1.402(16) . ?
C9 H9A 0.93 . ?
C10 H10A 0.93 . ?
C11 C12 1.412(15) . ?
C13 C14 1.378(15) . ?
C13 H13A 0.93 . ?
C14 C15 1.376(18) . ?
C14 H14A 0.93 . ?
C15 C16 1.402(18) . ?
C15 H15A 0.93 . ?
C16 C17 1.41(2) . ?
C16 C24 1.415(14) . ?
C17 C18 1.35(2) . ?
C17 H17A 0.93 . ?
C18 C19 1.466(18) . ?
C18 H18A 0.93 . ?
C19 C20 1.356(17) . ?
C19 C23 1.412(16) . ?
C20 C21 1.372(17) . ?
C20 H20A 0.93 . ?
C21 C22 1.390(17) . ?
C21 H21A 0.93 . ?
C22 H22A 0.93 . ?
C23 C24 1.427(15) . ?
C25 C26 1.397(14) . ?
C25 H25A 0.93 . ?
C26 C27 1.330(15) . ?
C26 H26A 0.93 . ?
C27 C28 1.407(15) . ?
C27 H27A 0.93 . ?
C28 C36 1.391(13) . ?
C28 C29 1.429(16) . ?
C29 C30 1.340(15) . ?
C29 H29A 0.93 . ?
C30 C31 1.424(14) . ?
C30 H30A 0.93 . ?
C31 C32 1.392(15) . ?
C31 C35 1.405(14) . ?
C32 C33 1.375(15) . ?
C32 H32A 0.93 . ?
C33 C34 1.413(16) . ?
C33 H33A 0.93 . ?
C34 H34A 0.93 . ?
C35 C36 1.434(13) . ?
C37 C38 1.396(15) . ?
C37 H37A 0.93 . ?
C38 C39 1.380(15) . ?
C38 H38A 0.93 . ?
C39 C40 1.386(15) . ?
C39 H39A 0.93 . ?
C40 C48 1.413(14) . ?
C40 C41 1.426(15) . ?
C41 C42 1.347(16) . ?
C41 H41A 0.93 . ?
C42 C43 1.403(16) . ?
C42 H42A 0.93 . ?
C43 C44 1.406(15) . ?
C43 C47 1.411(13) . ?
C44 C45 1.350(15) . ?
C44 H44A 0.93 . ?
C45 C46 1.407(14) . ?
C45 H45A 0.93 . ?
C46 H46A 0.93 . ?
C47 C48 1.426(13) . ?
N14 C49 1.164(17) . ?
N15 C51 1.093(19) . ?
N16 C53 1.02(4) . ?
C49 C50 1.36(2) . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C51 C52 1.46(2) . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
C53 C54 1.43(3) . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?

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 La1 O4 66.2(3) . . ?
O13 La1 O8 115.1(3) . . ?
O4 La1 O8 101.6(3) . . ?
O13 La1 O11 106.0(2) . . ?
O4 La1 O11 166.2(3) . . ?
O8 La1 O11 70.7(3) . . ?
O13 La1 O1 68.0(2) . . ?
O4 La1 O1 67.4(2) . . ?
O8 La1 O1 167.0(2) . . ?
O11 La1 O1 121.5(2) . . ?
O13 La1 O5 111.5(3) . . ?
O4 La1 O5 48.6(2) . . ?
O8 La1 O5 67.2(3) . . ?
O11 La1 O5 132.2(3) . . ?
O1 La1 O5 99.8(3) . . ?
O13 La1 O2 109.2(2) . . ?
O4 La1 O2 65.7(3) . . ?
O8 La1 O2 122.9(2) . . ?
O11 La1 O2 128.1(2) . . ?
O1 La1 O2 47.0(2) . . ?
O5 La1 O2 64.2(3) . . ?
O13 La1 O14 47.9(2) . . ?
O4 La1 O14 107.7(2) . . ?
O8 La1 O14 128.3(2) . . ?
O11 La1 O14 71.0(2) . . ?
O1 La1 O14 63.7(2) . . ?
O5 La1 O14 156.2(2) . . ?
O2 La1 O14 107.8(2) . . ?
O13 La1 O7 72.8(3) . . ?
O4 La1 O7 66.2(3) . . ?
O8 La1 O7 46.9(2) . . ?
O11 La1 O7 101.0(3) . . ?
O1 La1 O7 128.0(3) . . ?
O5 La1 O7 64.7(3) . . ?
O2 La1 O7 125.1(3) . . ?
O14 La1 O7 110.7(2) . . ?
O13 La1 O10 68.1(3) . . ?
O4 La1 O10 119.5(3) . . ?
O8 La1 O10 65.5(3) . . ?
O11 La1 O10 47.2(2) . . ?
O1 La1 O10 125.4(2) . . ?
O5 La1 O10 125.6(3) . . ?
O2 La1 O10 170.2(3) . . ?
O14 La1 O10 63.1(2) . . ?
O7 La1 O10 63.9(3) . . ?
O13 La1 N8 174.7(3) . . ?
O4 La1 N8 117.8(2) . . ?
O8 La1 N8 68.3(3) . . ?
O11 La1 N8 70.8(2) . . ?
O1 La1 N8 109.8(2) . . ?
O5 La1 N8 73.4(2) . . ?
O2 La1 N8 70.8(2) . . ?
O14 La1 N8 126.9(3) . . ?
O7 La1 N8 111.7(3) . . ?
O10 La1 N8 111.0(3) . . ?
O13 La1 N7 115.4(3) . . ?
O4 La1 N7 128.5(3) . . ?
O8 La1 N7 119.3(3) . . ?
O11 La1 N7 64.7(2) . . ?
O1 La1 N7 67.0(2) . . ?
O5 La1 N7 119.8(3) . . ?
O2 La1 N7 66.2(3) . . ?
O14 La1 N7 71.4(2) . . ?
O7 La1 N7 164.6(3) . . ?
O10 La1 N7 105.9(3) . . ?
N8 La1 N7 59.6(3) . . ?
N6 Ni1 N1 95.5(4) . . ?
N6 Ni1 N4 90.8(3) . . ?
N1 Ni1 N4 168.8(3) . . ?
N6 Ni1 N5 79.0(3) . . ?
N1 Ni1 N5 96.8(3) . . ?
N4 Ni1 N5 93.5(3) . . ?
N6 Ni1 N2 172.3(3) . . ?
N1 Ni1 N2 79.9(4) . . ?
N4 Ni1 N2 94.7(3) . . ?
N5 Ni1 N2 95.3(3) . . ?
N6 Ni1 N3 95.9(3) . . ?
N1 Ni1 N3 90.6(4) . . ?
N4 Ni1 N3 79.6(4) . . ?
N5 Ni1 N3 171.4(4) . . ?
N2 Ni1 N3 90.4(3) . . ?
N9 O1 La1 99.9(6) . . ?
N9 O2 La1 98.2(6) . . ?
N10 O4 La1 97.2(6) . . ?
N10 O5 La1 95.0(6) . . ?
N11 O7 La1 96.6(7) . . ?
N11 O8 La1 99.8(7) . . ?
N12 O10 La1 96.8(7) . . ?
N12 O11 La1 99.8(7) . . ?
N13 O13 La1 99.6(5) . . ?
N13 O14 La1 94.9(7) . . ?
C37 N7 C48 118.3(10) . . ?
C37 N7 La1 121.3(7) . . ?
C48 N7 La1 120.3(7) . . ?
C46 N8 C47 117.8(8) . . ?
C46 N8 La1 120.3(7) . . ?
C47 N8 La1 121.8(6) . . ?
O3 N9 O2 124.3(10) . . ?
O3 N9 O1 120.8(10) . . ?
O2 N9 O1 114.9(9) . . ?
O6 N10 O4 120.5(11) . . ?
O6 N10 O5 120.3(10) . . ?
O4 N10 O5 119.2(10) . . ?
O6 N10 La1 178.9(9) . . ?
O4 N10 La1 58.6(5) . . ?
O5 N10 La1 60.6(5) . . ?
O9 N11 O7 123.5(12) . . ?
O9 N11 O8 120.1(12) . . ?
O7 N11 O8 116.4(10) . . ?
O12 N12 O10 123.4(12) . . ?
O12 N12 O11 120.4(13) . . ?
O10 N12 O11 116.2(11) . . ?
O15 N13 O13 121.6(9) . . ?
O15 N13 O14 120.8(12) . . ?
O13 N13 O14 117.7(8) . . ?
C1 N1 C12 117.4(11) . . ?
C1 N1 Ni1 128.9(9) . . ?
C12 N1 Ni1 113.4(8) . . ?
C10 N2 C11 118.8(10) . . ?
C10 N2 Ni1 130.0(8) . . ?
C11 N2 Ni1 111.2(7) . . ?
C13 N3 C24 116.9(10) . . ?
C13 N3 Ni1 129.4(9) . . ?
C24 N3 Ni1 113.7(7) . . ?
C22 N4 C23 118.3(10) . . ?
C22 N4 Ni1 130.1(8) . . ?
C23 N4 Ni1 111.7(7) . . ?
C25 N5 C36 117.9(9) . . ?
C25 N5 Ni1 129.0(8) . . ?
C36 N5 Ni1 113.1(6) . . ?
C34 N6 C35 115.4(9) . . ?
C34 N6 Ni1 129.4(7) . . ?
C35 N6 Ni1 115.2(6) . . ?
N1 C1 C2 123.7(13) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 117.7(13) . . ?
C3 C2 H2A 121.2 . . ?
C1 C2 H2A 121.2 . . ?
C2 C3 C4 122.1(13) . . ?
C2 C3 H3A 119 . . ?
C4 C3 H3A 118.9 . . ?
C3 C4 C12 115.6(13) . . ?
C3 C4 C5 126.5(13) . . ?
C12 C4 C5 117.9(13) . . ?
C6 C5 C4 122.8(14) . . ?
C6 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C5 C6 C7 121.6(14) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C8 C7 C11 116.1(12) . . ?
C8 C7 C6 125.7(13) . . ?
C11 C7 C6 118.2(12) . . ?
C9 C8 C7 122.2(12) . . ?
C9 C8 H8A 118.9 . . ?
C7 C8 H8A 118.9 . . ?
C8 C9 C10 117.7(12) . . ?
C8 C9 H9A 121.2 . . ?
C10 C9 H9A 121.2 . . ?
N2 C10 C9 123.3(12) . . ?
N2 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
N2 C11 C12 117.7(11) . . ?
N2 C11 C7 121.9(11) . . ?
C12 C11 C7 120.3(12) . . ?
N1 C12 C11 117.4(11) . . ?
N1 C12 C4 123.5(12) . . ?
C11 C12 C4 119.0(13) . . ?
N3 C13 C14 125.8(14) . . ?
N3 C13 H13A 117.1 . . ?
C14 C13 H13A 117.1 . . ?
C15 C14 C13 117.4(13) . . ?
C15 C14 H14A 121.3 . . ?
C13 C14 H14A 121.3 . . ?
C14 C15 C16 120.3(12) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C17 124.9(13) . . ?
C15 C16 C24 116.4(13) . . ?
C17 C16 C24 118.8(13) . . ?
C18 C17 C16 122.2(14) . . ?
C18 C17 H17A 118.9 . . ?
C16 C17 H17A 118.9 . . ?
C17 C18 C19 120.3(15) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C20 C19 C23 118.0(12) . . ?
C20 C19 C18 123.2(14) . . ?
C23 C19 C18 118.8(13) . . ?
C19 C20 C21 120.6(13) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C20 C21 C22 118.9(13) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
N4 C22 C21 122.5(12) . . ?
N4 C22 H22A 118.8 . . ?
C21 C22 H22A 118.8 . . ?
N4 C23 C19 121.7(12) . . ?
N4 C23 C24 119.5(11) . . ?
C19 C23 C24 118.8(11) . . ?
N3 C24 C16 123.3(12) . . ?
N3 C24 C23 115.6(9) . . ?
C16 C24 C23 121.0(12) . . ?
N5 C25 C26 121.7(12) . . ?
N5 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C27 C26 C25 120.7(11) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C28 119.3(11) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
C36 C28 C27 117.4(11) . . ?
C36 C28 C29 119.1(10) . . ?
C27 C28 C29 123.5(10) . . ?
C30 C29 C28 120.9(10) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C29 C30 C31 122.2(11) . . ?
C29 C30 H30A 118.9 . . ?
C31 C30 H30A 118.9 . . ?
C32 C31 C35 118.2(10) . . ?
C32 C31 C30 124.2(11) . . ?
C35 C31 C30 117.6(10) . . ?
C33 C32 C31 117.8(11) . . ?
C33 C32 H32A 121.1 . . ?
C31 C32 H32A 121.1 . . ?
C32 C33 C34 120.5(11) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
N6 C34 C33 123.4(10) . . ?
N6 C34 H34A 118.3 . . ?
C33 C34 H34A 118.3 . . ?
N6 C35 C31 124.6(9) . . ?
N6 C35 C36 114.7(10) . . ?
C31 C35 C36 120.7(9) . . ?
N5 C36 C28 122.7(10) . . ?
N5 C36 C35 117.8(9) . . ?
C28 C36 C35 119.4(10) . . ?
N7 C37 C38 124.3(11) . . ?
N7 C37 H37A 117.8 . . ?
C38 C37 H37A 117.8 . . ?
C39 C38 C37 116.8(12) . . ?
C39 C38 H38A 121.6 . . ?
C37 C38 H38A 121.6 . . ?
C38 C39 C40 121.6(12) . . ?
C38 C39 H39A 119.2 . . ?
C40 C39 H39A 119.2 . . ?
C39 C40 C48 117.2(11) . . ?
C39 C40 C41 122.5(11) . . ?
C48 C40 C41 120.1(11) . . ?
C42 C41 C40 119.7(11) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C41 C42 C43 121.8(11) . . ?
C41 C42 H42A 119.1 . . ?
C43 C42 H42A 119.1 . . ?
C42 C43 C44 122.9(11) . . ?
C42 C43 C47 120.3(11) . . ?
C44 C43 C47 116.8(10) . . ?
C45 C44 C43 121.3(10) . . ?
C45 C44 H44A 119.4 . . ?
C43 C44 H44A 119.4 . . ?
C44 C45 C46 117.4(11) . . ?
C44 C45 H45A 121.3 . . ?
C46 C45 H45A 121.3 . . ?
N8 C46 C45 124.2(10) . . ?
N8 C46 H46A 117.9 . . ?
C45 C46 H46A 117.9 . . ?
N8 C47 C43 122.4(9) . . ?
N8 C47 C48 118.8(9) . . ?
C43 C47 C48 118.7(9) . . ?
N7 C48 C40 121.7(10) . . ?
N7 C48 C47 119.1(9) . . ?
C40 C48 C47 119.2(9) . . ?
N14 C49 C50 174(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(2) . . ?
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 157(5) . . ?
C53 C54 H54A 109.4 . . ?
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 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoNdPhen_3MeCN_100K
_database_code_depnum_ccdc_archive 'CCDC 2295285'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2023-01-25T17:30:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_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
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.4132(7)
_cell_length_b                   20.1554(12)
_cell_length_c                   22.0770(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5523.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9779
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.27

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             2736
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.423   20.144   22.062   89.998   90.009   90.027
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.315
_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_absorpt_correction_T_min  0.1985
_exptl_absorpt_correction_T_max  0.2627
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.858

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_number            82157
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.104
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_coverage         0.824
_reflns_number_total             13713
_reflns_number_gt                12257
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0200P)²+1.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13713
_refine_ls_number_parameters     787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_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_diff_density_max         0.516
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnLaPhen_3MeCN_100K
_database_code_depnum_ccdc_archive 'CCDC 2295286'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2022-03-18T17:20:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 N6 Zn, C12 H8 La N7 O15, 3(C2 H3 N)'
_chemical_formula_sum            'C54 H41 La N16 O15 Zn'
_chemical_formula_weight         1358.31
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.4889(8)
_cell_length_b                   20.1897(13)
_cell_length_c                   21.9131(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5525.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9775
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      29.81

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             2736
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.503   20.182   21.936   90.032   89.998   89.982
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.282
_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_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.951

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_number            61717
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.115
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.933
_reflns_Friedel_coverage         0.788
_reflns_number_total             15620
_reflns_number_gt                13422
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15620
_refine_ls_number_parameters     787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0617
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5209 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(5)
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
La La -0.2871 2.4523 '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'
Zn Zn 0.2839 1.4301 '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_
_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
La1 La 0.62266(2) 0.55377(2) 0.51911(2) 0.01418(5) Uani 1 1 d . . . . .
Zn1 Zn 0.24506(3) 0.47915(2) 0.25274(2) 0.01491(9) Uani 1 1 d . . . . .
O1 O 0.53838(19) 0.53554(12) 0.40914(13) 0.0188(6) Uani 1 1 d . . . . .
O2 O 0.68483(19) 0.59253(13) 0.40744(13) 0.0190(6) Uani 1 1 d . . . . .
O3 O 0.5977(2) 0.57424(13) 0.32279(13) 0.0242(7) Uani 1 1 d . . . . .
O4 O 0.52806(18) 0.66107(11) 0.47871(14) 0.0205(5) Uani 1 1 d . . . . .
O5 O 0.69013(18) 0.67969(12) 0.51010(13) 0.0201(6) Uani 1 1 d . . . . .
O6 O 0.5912(2) 0.76151(11) 0.47760(15) 0.0278(6) Uani 1 1 d . . . . .
O7 O 0.5535(2) 0.63734(13) 0.60757(13) 0.0231(6) Uani 1 1 d . . . . .
O8 O 0.7113(2) 0.59587(13) 0.62135(13) 0.0199(6) Uani 1 1 d . . . . .
O9 O 0.6483(2) 0.66727(14) 0.68651(14) 0.0307(7) Uani 1 1 d . . . . .
O10 O 0.5435(2) 0.49725(13) 0.62144(13) 0.0210(6) Uani 1 1 d . . . . .
O11 O 0.68506(19) 0.45079(14) 0.58366(12) 0.0211(6) Uani 1 1 d . . . . .
O12 O 0.6039(2) 0.40549(14) 0.66103(14) 0.0328(8) Uani 1 1 d . . . . .
O13 O 0.41422(18) 0.54816(12) 0.51922(13) 0.0196(5) Uani 1 1 d . . . . .
O14 O 0.48580(18) 0.45169(13) 0.50466(11) 0.0194(6) Uani 1 1 d . . . . .
O15 O 0.31255(19) 0.46322(14) 0.50087(13) 0.0279(7) Uani 1 1 d . . . . .
N7 N 0.7251(2) 0.45561(15) 0.45376(15) 0.0168(7) Uani 1 1 d . . . . .
N8 N 0.8424(2) 0.55039(14) 0.51445(14) 0.0162(6) Uani 1 1 d . . . . .
N9 N 0.6068(2) 0.56782(14) 0.37848(14) 0.0162(7) Uani 1 1 d . . . . .
N10 N 0.6027(2) 0.70217(14) 0.48876(15) 0.0185(7) Uani 1 1 d . . . . .
N11 N 0.6373(3) 0.63457(15) 0.63941(15) 0.0201(7) Uani 1 1 d . . . . .
N12 N 0.6098(2) 0.45035(16) 0.62348(14) 0.0211(7) Uani 1 1 d . . . . .
N13 N 0.4021(2) 0.48683(16) 0.50797(14) 0.0192(7) Uani 1 1 d . . . . .
N1 N 0.2881(2) 0.39742(15) 0.30954(15) 0.0179(7) Uani 1 1 d . . . . .
N2 N 0.2255(2) 0.39567(15) 0.19182(15) 0.0163(7) Uani 1 1 d . . . . .
N3 N 0.4162(2) 0.48758(15) 0.22910(15) 0.0197(7) Uani 1 1 d . . . . .
N4 N 0.2462(2) 0.55347(17) 0.18246(14) 0.0203(6) Uani 1 1 d . . . . .
N5 N 0.0789(2) 0.48740(14) 0.27499(14) 0.0148(6) Uani 1 1 d . . . . .
N6 N 0.2455(2) 0.55362(16) 0.32321(13) 0.0158(6) Uani 1 1 d . . . . .
C1 C 0.3213(3) 0.39935(19) 0.36699(19) 0.0214(9) Uani 1 1 d . . . . .
H1A H 0.314251 0.439685 0.388946 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3659(3) 0.34499(19) 0.39657(19) 0.0272(9) Uani 1 1 d . . . . .
H2A H 0.388969 0.348438 0.437756 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3761(4) 0.28634(19) 0.3655(2) 0.0308(9) Uani 1 1 d . . . . .
H3A H 0.407386 0.249022 0.38495 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3403(3) 0.28149(19) 0.3050(2) 0.0251(9) Uani 1 1 d . . . . .
C5 C 0.3440(4) 0.22186(19) 0.2695(2) 0.0319(11) Uani 1 1 d . . . . .
H5A H 0.372945 0.182741 0.287071 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3075(3) 0.2203(2) 0.2121(2) 0.0294(10) Uani 1 1 d . . . . .
H6A H 0.30961 0.179813 0.190104 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2650(3) 0.27863(18) 0.18283(19) 0.0209(8) Uani 1 1 d . . . . .
C8 C 0.2288(3) 0.28013(19) 0.12217(19) 0.0228(9) Uani 1 1 d . . . . .
H8A H 0.230136 0.241108 0.097955 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1913(3) 0.33846(19) 0.09824(19) 0.0228(9) Uani 1 1 d . . . . .
H9A H 0.165197 0.340227 0.057564 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1923(3) 0.39523(19) 0.13465(19) 0.0203(8) Uani 1 1 d . . . . .
H10A H 0.167841 0.435634 0.11735 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2618(3) 0.33805(17) 0.21611(18) 0.0171(8) Uani 1 1 d . . . . .
C12 C 0.2971(3) 0.33927(18) 0.27848(19) 0.0187(8) Uani 1 1 d . . . . .
C13 C 0.4980(3) 0.4518(2) 0.2496(2) 0.0259(9) Uani 1 1 d . . . . .
H13A H 0.48514 0.420293 0.280978 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6018(3) 0.4586(2) 0.2272(2) 0.0331(11) Uani 1 1 d . . . . .
H14A H 0.657738 0.431205 0.242328 0.04 Uiso 1 1 calc R U . . .
C15 C 0.6225(4) 0.5049(2) 0.1833(2) 0.0351(11) Uani 1 1 d . . . . .
H15A H 0.69304 0.510524 0.167922 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5387(3) 0.5437(2) 0.1613(2) 0.0277(10) Uani 1 1 d . . . . .
C17 C 0.5530(4) 0.5936(2) 0.1158(2) 0.0353(12) Uani 1 1 d . . . . .
H17A H 0.622934 0.602263 0.10069 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4700(4) 0.6285(2) 0.0938(2) 0.0353(12) Uani 1 1 d . . . . .
H18A H 0.482283 0.661495 0.063674 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3625(4) 0.61682(19) 0.11528(19) 0.0296(10) Uani 1 1 d . . . . .
C20 C 0.2726(4) 0.6501(2) 0.0939(2) 0.0384(12) Uani 1 1 d . . . . .
H20A H 0.280688 0.68322 0.063512 0.046 Uiso 1 1 calc R U . . .
C21 C 0.1730(4) 0.6360(2) 0.1159(2) 0.0357(12) Uani 1 1 d . . . . .
H21A H 0.111851 0.659101 0.101218 0.043 Uiso 1 1 calc R U . . .
C22 C 0.1629(4) 0.5865(2) 0.1608(2) 0.0275(10) Uani 1 1 d . . . . .
H22A H 0.093605 0.576412 0.176055 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3455(3) 0.56885(18) 0.16030(19) 0.0220(9) Uani 1 1 d . . . . .
C24 C 0.4348(3) 0.53253(18) 0.18440(19) 0.0206(9) Uani 1 1 d . . . . .
C25 C -0.0022(3) 0.45241(19) 0.25285(18) 0.0176(7) Uani 1 1 d . . . . .
H25A H 0.012919 0.4167 0.225967 0.021 Uiso 1 1 calc R U . . .
C26 C -0.1092(3) 0.46587(18) 0.26740(18) 0.0215(8) Uani 1 1 d . . . . .
H26A H -0.165177 0.439631 0.250775 0.026 Uiso 1 1 calc R U . . .
C27 C -0.1320(3) 0.51752(18) 0.30603(18) 0.0222(8) Uani 1 1 d . . . . .
H27A H -0.204302 0.528075 0.315469 0.027 Uiso 1 1 calc R U . . .
C28 C -0.0483(3) 0.5546(2) 0.33149(17) 0.0174(7) Uani 1 1 d . . . . .
C29 C -0.0644(3) 0.60816(18) 0.37388(18) 0.0191(8) Uani 1 1 d . . . . .
H29A H -0.135205 0.620483 0.385034 0.023 Uiso 1 1 calc R U . . .
C30 C 0.0194(3) 0.64112(18) 0.39800(18) 0.0188(8) Uani 1 1 d . . . . .
H30A H 0.006567 0.676683 0.42542 0.023 Uiso 1 1 calc R U . . .
C31 C 0.1276(3) 0.62360(16) 0.38311(16) 0.0170(7) Uani 1 1 d . . . . .
C32 C 0.2178(3) 0.65434(19) 0.40919(19) 0.0203(9) Uani 1 1 d . . . . .
H32A H 0.209321 0.68888 0.438225 0.024 Uiso 1 1 calc R U . . .
C33 C 0.3180(3) 0.63387(19) 0.39223(19) 0.0228(9) Uani 1 1 d . . . . .
H33A H 0.379733 0.653243 0.410176 0.027 Uiso 1 1 calc R U . . .
C34 C 0.3285(3) 0.58412(19) 0.34818(19) 0.0200(9) Uani 1 1 d . . . . .
H34A H 0.398427 0.571655 0.335599 0.024 Uiso 1 1 calc R U . . .
C35 C 0.1456(3) 0.57252(16) 0.34099(17) 0.0149(8) Uani 1 1 d . . . . .
C36 C 0.0568(3) 0.53728(16) 0.31470(17) 0.0144(8) Uani 1 1 d . . . . .
C37 C 0.6713(3) 0.41022(18) 0.42305(18) 0.0205(8) Uani 1 1 d . . . . .
H37A H 0.595405 0.413613 0.422453 0.025 Uiso 1 1 calc R U . . .
C38 C 0.7183(3) 0.35728(19) 0.3912(2) 0.0238(9) Uani 1 1 d . . . . .
H38A H 0.675382 0.325991 0.369984 0.029 Uiso 1 1 calc R U . . .
C39 C 0.8274(3) 0.35199(19) 0.39156(19) 0.0234(9) Uani 1 1 d . . . . .
H39A H 0.861707 0.316888 0.370324 0.028 Uiso 1 1 calc R U . . .
C40 C 0.8885(3) 0.39917(17) 0.42376(18) 0.0196(8) Uani 1 1 d . . . . .
C41 C 1.0038(3) 0.39698(19) 0.4244(2) 0.0237(9) Uani 1 1 d . . . . .
H41A H 1.040168 0.362945 0.402809 0.028 Uiso 1 1 calc R U . . .
C42 C 1.0602(3) 0.4426(2) 0.45519(18) 0.0217(8) Uani 1 1 d . . . . .
H42A H 1.136123 0.439882 0.455694 0.026 Uiso 1 1 calc R U . . .
C43 C 1.0082(3) 0.49525(16) 0.48730(18) 0.0169(7) Uani 1 1 d . . . . .
C44 C 1.0662(3) 0.54299(16) 0.52037(19) 0.0194(8) Uani 1 1 d . . . . .
H44A H 1.141928 0.540101 0.523456 0.023 Uiso 1 1 calc R U . . .
C45 C 1.0122(3) 0.59338(18) 0.54789(18) 0.0191(8) Uani 1 1 d . . . . .
H45A H 1.049838 0.626454 0.57004 0.023 Uiso 1 1 calc R U . . .
C46 C 0.9002(3) 0.59586(18) 0.54310(18) 0.0193(8) Uani 1 1 d . . . . .
H46A H 0.863787 0.632096 0.561388 0.023 Uiso 1 1 calc R U . . .
C47 C 0.8953(3) 0.49996(16) 0.48620(18) 0.0176(8) Uani 1 1 d . . . . .
C48 C 0.8348(3) 0.45055(18) 0.45394(16) 0.0156(7) Uani 1 1 d . . . . .
N14 N 0.4816(4) 0.2621(2) 0.5099(2) 0.0528(13) Uani 1 1 d . . . . .
N15 N 0.4246(3) 0.7175(2) 0.8223(2) 0.0459(11) Uani 1 1 d . . . . .
N16 N 0.3510(5) 0.7345(3) 0.2242(3) 0.101(2) Uani 1 1 d . . . . .
C49 C 0.5645(5) 0.2758(2) 0.5271(2) 0.0442(14) Uani 1 1 d . . . . .
C50 C 0.6709(4) 0.2921(2) 0.5496(3) 0.0500(14) Uani 1 1 d . . . . .
H50A H 0.684299 0.268029 0.587663 0.075 Uiso 1 1 calc R U . . .
H50B H 0.675501 0.339838 0.55715 0.075 Uiso 1 1 calc R U . . .
H50C H 0.724472 0.279341 0.519101 0.075 Uiso 1 1 calc R U . . .
C51 C 0.4715(4) 0.7485(2) 0.7886(2) 0.0303(10) Uani 1 1 d . . . . .
C52 C 0.5327(5) 0.7882(2) 0.7465(3) 0.0554(16) Uani 1 1 d . . . . .
H52A H 0.505586 0.833736 0.746867 0.083 Uiso 1 1 calc R U . . .
H52B H 0.525899 0.76979 0.705294 0.083 Uiso 1 1 calc R U . . .
H52C H 0.608173 0.78801 0.758708 0.083 Uiso 1 1 calc R U . . .
C53 C 0.3792(5) 0.7566(2) 0.2683(2) 0.0500(13) Uani 1 1 d . . . . .
C54 C 0.4163(4) 0.7857(2) 0.3251(2) 0.0448(13) Uani 1 1 d . . . . .
H54A H 0.482514 0.810471 0.317692 0.067 Uiso 1 1 calc R U . . .
H54B H 0.430032 0.750497 0.354915 0.067 Uiso 1 1 calc R U . . .
H54C H 0.361427 0.815741 0.341089 0.067 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 O13 2.606(2) . ?
La1 O4 2.622(2) . ?
La1 O11 2.633(3) . ?
La1 O8 2.639(3) . ?
La1 O1 2.655(3) . ?
La1 O2 2.684(3) . ?
La1 O5 2.685(2) . ?
La1 O14 2.696(2) . ?
La1 O10 2.703(3) . ?
La1 O7 2.711(3) . ?
La1 N8 2.747(3) . ?
La1 N7 2.760(3) . ?
Zn1 N1 2.136(3) . ?
Zn1 N5 2.139(3) . ?
Zn1 N4 2.150(3) . ?
Zn1 N6 2.155(3) . ?
Zn1 N2 2.164(3) . ?
Zn1 N3 2.206(3) . ?
O1 N9 1.267(4) . ?
O2 N9 1.266(4) . ?
O3 N9 1.232(4) . ?
O4 N10 1.267(3) . ?
O5 N10 1.272(4) . ?
O6 N10 1.231(3) . ?
O7 N11 1.260(4) . ?
O8 N11 1.273(4) . ?
O9 N11 1.233(4) . ?
O10 N12 1.259(4) . ?
O11 N12 1.283(4) . ?
O12 N12 1.226(4) . ?
O13 N13 1.272(4) . ?
O14 N13 1.265(4) . ?
O15 N13 1.226(4) . ?
N7 C37 1.321(5) . ?
N7 C48 1.374(4) . ?
N8 C46 1.326(5) . ?
N8 C47 1.363(4) . ?
N1 C1 1.326(5) . ?
N1 C12 1.362(5) . ?
N2 C10 1.320(5) . ?
N2 C11 1.357(5) . ?
N3 C13 1.330(5) . ?
N3 C24 1.355(5) . ?
N4 C22 1.325(5) . ?
N4 C23 1.367(5) . ?
N5 C25 1.327(4) . ?
N5 C36 1.359(4) . ?
N6 C34 1.324(5) . ?
N6 C35 1.362(4) . ?
C1 C2 1.391(5) . ?
C1 H1A 0.95 . ?
C2 C3 1.372(5) . ?
C2 H2A 0.95 . ?
C3 C4 1.403(6) . ?
C3 H3A 0.95 . ?
C4 C12 1.410(5) . ?
C4 C5 1.434(6) . ?
C5 C6 1.338(6) . ?
C5 H5A 0.95 . ?
C6 C7 1.442(6) . ?
C6 H6A 0.95 . ?
C7 C11 1.404(5) . ?
C7 C8 1.405(6) . ?
C8 C9 1.371(5) . ?
C8 H8A 0.95 . ?
C9 C10 1.397(5) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.437(5) . ?
C13 C14 1.393(5) . ?
C13 H13A 0.95 . ?
C14 C15 1.367(6) . ?
C14 H14A 0.95 . ?
C15 C16 1.393(6) . ?
C15 H15A 0.95 . ?
C16 C24 1.412(5) . ?
C16 C17 1.428(6) . ?
C17 C18 1.344(7) . ?
C17 H17A 0.95 . ?
C18 C19 1.442(6) . ?
C18 H18A 0.95 . ?
C19 C20 1.389(6) . ?
C19 C23 1.399(5) . ?
C20 C21 1.364(7) . ?
C20 H20A 0.95 . ?
C21 C22 1.408(6) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.435(5) . ?
C25 C26 1.400(5) . ?
C25 H25A 0.95 . ?
C26 C27 1.373(5) . ?
C26 H26A 0.95 . ?
C27 C28 1.401(5) . ?
C27 H27A 0.95 . ?
C28 C36 1.407(5) . ?
C28 C29 1.440(5) . ?
C29 C30 1.349(5) . ?
C29 H29A 0.95 . ?
C30 C31 1.434(5) . ?
C30 H30A 0.95 . ?
C31 C35 1.402(5) . ?
C31 C32 1.408(5) . ?
C32 C33 1.369(5) . ?
C32 H32A 0.95 . ?
C33 C34 1.399(6) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.438(5) . ?
C37 C38 1.405(5) . ?
C37 H37A 0.95 . ?
C38 C39 1.367(5) . ?
C38 H38A 0.95 . ?
C39 C40 1.410(5) . ?
C39 H39A 0.95 . ?
C40 C48 1.401(5) . ?
C40 C41 1.441(5) . ?
C41 C42 1.342(5) . ?
C41 H41A 0.95 . ?
C42 C43 1.431(5) . ?
C42 H42A 0.95 . ?
C43 C44 1.407(5) . ?
C43 C47 1.413(5) . ?
C44 C45 1.362(5) . ?
C44 H44A 0.95 . ?
C45 C46 1.404(5) . ?
C45 H45A 0.95 . ?
C46 H46A 0.95 . ?
C47 C48 1.437(5) . ?
N14 C49 1.137(7) . ?
N15 C51 1.130(6) . ?
N16 C53 1.121(7) . ?
C49 C50 1.455(7) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 C52 1.442(7) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C54 1.453(7) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?

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 La1 O4 65.54(8) . . ?
O13 La1 O11 105.12(8) . . ?
O4 La1 O11 165.34(8) . . ?
O13 La1 O8 115.60(8) . . ?
O4 La1 O8 102.09(8) . . ?
O11 La1 O8 70.98(8) . . ?
O13 La1 O1 66.34(8) . . ?
O4 La1 O1 68.25(8) . . ?
O11 La1 O1 119.70(8) . . ?
O8 La1 O1 168.87(8) . . ?
O13 La1 O2 107.61(8) . . ?
O4 La1 O2 65.26(8) . . ?
O11 La1 O2 129.38(8) . . ?
O8 La1 O2 123.97(8) . . ?
O1 La1 O2 47.75(7) . . ?
O13 La1 O5 110.78(7) . . ?
O4 La1 O5 48.27(7) . . ?
O11 La1 O5 133.97(8) . . ?
O8 La1 O5 68.04(8) . . ?
O1 La1 O5 100.89(8) . . ?
O2 La1 O5 64.29(8) . . ?
O13 La1 O14 48.20(7) . . ?
O4 La1 O14 107.84(7) . . ?
O11 La1 O14 69.33(8) . . ?
O8 La1 O14 127.70(8) . . ?
O1 La1 O14 62.36(7) . . ?
O2 La1 O14 107.41(8) . . ?
O5 La1 O14 156.05(7) . . ?
O13 La1 O10 67.39(8) . . ?
O4 La1 O10 117.65(8) . . ?
O11 La1 O10 47.87(8) . . ?
O8 La1 O10 65.49(8) . . ?
O1 La1 O10 123.32(8) . . ?
O2 La1 O10 170.12(8) . . ?
O5 La1 O10 125.12(8) . . ?
O14 La1 O10 62.80(8) . . ?
O13 La1 O7 73.02(8) . . ?
O4 La1 O7 65.39(9) . . ?
O11 La1 O7 101.64(8) . . ?
O8 La1 O7 47.65(8) . . ?
O1 La1 O7 127.50(8) . . ?
O2 La1 O7 124.24(8) . . ?
O5 La1 O7 64.12(8) . . ?
O14 La1 O7 110.95(8) . . ?
O10 La1 O7 63.45(9) . . ?
O13 La1 N8 175.57(8) . . ?
O4 La1 N8 117.27(8) . . ?
O11 La1 N8 72.82(8) . . ?
O8 La1 N8 67.71(9) . . ?
O1 La1 N8 111.03(9) . . ?
O2 La1 N8 71.60(8) . . ?
O5 La1 N8 72.98(8) . . ?
O14 La1 N8 127.59(8) . . ?
O10 La1 N8 112.69(9) . . ?
O7 La1 N8 111.13(9) . . ?
O13 La1 N7 115.62(8) . . ?
O4 La1 N7 128.84(10) . . ?
O11 La1 N7 64.81(8) . . ?
O8 La1 N7 118.52(9) . . ?
O1 La1 N7 67.25(8) . . ?
O2 La1 N7 66.55(9) . . ?
O5 La1 N7 119.75(8) . . ?
O14 La1 N7 71.58(8) . . ?
O10 La1 N7 107.27(8) . . ?
O7 La1 N7 164.95(9) . . ?
N8 La1 N7 59.98(9) . . ?
N1 Zn1 N5 99.88(11) . . ?
N1 Zn1 N4 162.72(12) . . ?
N5 Zn1 N4 96.64(12) . . ?
N1 Zn1 N6 96.94(12) . . ?
N5 Zn1 N6 77.59(11) . . ?
N4 Zn1 N6 91.51(11) . . ?
N1 Zn1 N2 77.65(12) . . ?
N5 Zn1 N2 95.25(11) . . ?
N4 Zn1 N2 95.88(12) . . ?
N6 Zn1 N2 170.28(12) . . ?
N1 Zn1 N3 87.28(12) . . ?
N5 Zn1 N3 171.10(11) . . ?
N4 Zn1 N3 76.78(12) . . ?
N6 Zn1 N3 96.42(11) . . ?
N2 Zn1 N3 91.42(11) . . ?
N9 O1 La1 98.2(2) . . ?
N9 O2 La1 96.9(2) . . ?
N10 O4 La1 98.68(18) . . ?
N10 O5 La1 95.48(18) . . ?
N11 O7 La1 95.9(2) . . ?
N11 O8 La1 99.1(2) . . ?
N12 O10 La1 96.1(2) . . ?
N12 O11 La1 98.9(2) . . ?
N13 O13 La1 99.26(18) . . ?
N13 O14 La1 95.07(19) . . ?
C37 N7 C48 117.2(3) . . ?
C37 N7 La1 121.8(2) . . ?
C48 N7 La1 120.9(2) . . ?
C46 N8 C47 117.9(3) . . ?
C46 N8 La1 120.6(2) . . ?
C47 N8 La1 121.3(2) . . ?
O3 N9 O2 121.7(3) . . ?
O3 N9 O1 121.1(3) . . ?
O2 N9 O1 117.1(3) . . ?
O6 N10 O4 121.1(3) . . ?
O6 N10 O5 121.4(3) . . ?
O4 N10 O5 117.5(3) . . ?
O9 N11 O7 122.2(3) . . ?
O9 N11 O8 120.6(3) . . ?
O7 N11 O8 117.3(3) . . ?
O12 N12 O10 122.7(3) . . ?
O12 N12 O11 120.4(3) . . ?
O10 N12 O11 116.9(3) . . ?
O15 N13 O14 121.9(3) . . ?
O15 N13 O13 120.8(3) . . ?
O14 N13 O13 117.3(3) . . ?
C1 N1 C12 118.3(3) . . ?
C1 N1 Zn1 127.5(3) . . ?
C12 N1 Zn1 113.3(3) . . ?
C10 N2 C11 118.1(3) . . ?
C10 N2 Zn1 128.8(3) . . ?
C11 N2 Zn1 112.8(2) . . ?
C13 N3 C24 118.5(3) . . ?
C13 N3 Zn1 128.6(3) . . ?
C24 N3 Zn1 112.8(2) . . ?
C22 N4 C23 118.1(4) . . ?
C22 N4 Zn1 127.1(3) . . ?
C23 N4 Zn1 114.8(3) . . ?
C25 N5 C36 118.3(3) . . ?
C25 N5 Zn1 128.0(2) . . ?
C36 N5 Zn1 113.6(2) . . ?
C34 N6 C35 118.0(3) . . ?
C34 N6 Zn1 128.5(2) . . ?
C35 N6 Zn1 113.4(2) . . ?
N1 C1 C2 123.0(4) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3A 120 . . ?
C4 C3 H3A 120 . . ?
C3 C4 C12 116.9(4) . . ?
C3 C4 C5 124.1(4) . . ?
C12 C4 C5 118.9(4) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 121.7(4) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C11 C7 C8 117.6(4) . . ?
C11 C7 C6 118.5(4) . . ?
C8 C7 C6 123.9(4) . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 118.9(4) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
N2 C10 C9 123.4(4) . . ?
N2 C10 H10A 118.3 . . ?
C9 C10 H10A 118.3 . . ?
N2 C11 C7 122.6(4) . . ?
N2 C11 C12 117.5(3) . . ?
C7 C11 C12 120.0(3) . . ?
N1 C12 C4 122.6(4) . . ?
N1 C12 C11 117.7(3) . . ?
C4 C12 C11 119.7(3) . . ?
N3 C13 C14 122.9(4) . . ?
N3 C13 H13A 118.6 . . ?
C14 C13 H13A 118.6 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C15 C16 C24 118.4(4) . . ?
C15 C16 C17 123.0(4) . . ?
C24 C16 C17 118.6(4) . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C20 C19 C23 116.7(4) . . ?
C20 C19 C18 124.3(4) . . ?
C23 C19 C18 119.0(4) . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 118.4(4) . . ?
C20 C21 H21A 120.8 . . ?
C22 C21 H21A 120.8 . . ?
N4 C22 C21 122.6(4) . . ?
N4 C22 H22A 118.7 . . ?
C21 C22 H22A 118.7 . . ?
N4 C23 C19 123.1(4) . . ?
N4 C23 C24 117.2(3) . . ?
C19 C23 C24 119.7(4) . . ?
N3 C24 C16 121.6(4) . . ?
N3 C24 C23 118.4(3) . . ?
C16 C24 C23 120.0(4) . . ?
N5 C25 C26 122.8(3) . . ?
N5 C25 H25A 118.6 . . ?
C26 C25 H25A 118.6 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
C26 C27 C28 119.7(4) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C27 C28 C36 117.3(4) . . ?
C27 C28 C29 123.6(3) . . ?
C36 C28 C29 119.0(3) . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C29 C30 C31 121.4(3) . . ?
C29 C30 H30A 119.3 . . ?
C31 C30 H30A 119.3 . . ?
C35 C31 C32 117.6(3) . . ?
C35 C31 C30 118.8(3) . . ?
C32 C31 C30 123.6(3) . . ?
C33 C32 C31 119.2(4) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 119.3(4) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
N6 C34 C33 123.1(3) . . ?
N6 C34 H34A 118.5 . . ?
C33 C34 H34A 118.5 . . ?
N6 C35 C31 122.7(3) . . ?
N6 C35 C36 117.0(3) . . ?
C31 C35 C36 120.3(3) . . ?
N5 C36 C28 122.7(3) . . ?
N5 C36 C35 117.8(3) . . ?
C28 C36 C35 119.5(3) . . ?
N7 C37 C38 124.6(3) . . ?
N7 C37 H37A 117.7 . . ?
C38 C37 H37A 117.7 . . ?
C39 C38 C37 118.2(4) . . ?
C39 C38 H38A 120.9 . . ?
C37 C38 H38A 120.9 . . ?
C38 C39 C40 119.3(4) . . ?
C38 C39 H39A 120.3 . . ?
C40 C39 H39A 120.3 . . ?
C48 C40 C39 118.6(4) . . ?
C48 C40 C41 119.7(3) . . ?
C39 C40 C41 121.7(4) . . ?
C42 C41 C40 120.6(4) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C43 121.3(3) . . ?
C41 C42 H42A 119.4 . . ?
C43 C42 H42A 119.4 . . ?
C44 C43 C47 118.5(3) . . ?
C44 C43 C42 121.9(3) . . ?
C47 C43 C42 119.6(3) . . ?
C45 C44 C43 119.0(3) . . ?
C45 C44 H44A 120.5 . . ?
C43 C44 H44A 120.5 . . ?
C44 C45 C46 119.2(3) . . ?
C44 C45 H45A 120.4 . . ?
C46 C45 H45A 120.4 . . ?
N8 C46 C45 123.6(3) . . ?
N8 C46 H46A 118.2 . . ?
C45 C46 H46A 118.2 . . ?
N8 C47 C43 121.8(3) . . ?
N8 C47 C48 119.2(3) . . ?
C43 C47 C48 119.1(3) . . ?
N7 C48 C40 122.0(3) . . ?
N7 C48 C47 118.3(3) . . ?
C40 C48 C47 119.7(3) . . ?
N14 C49 C50 178.8(6) . . ?
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 179.0(6) . . ?
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 179.4(8) . . ?
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 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoLaPhen_3MeCN_400K
_database_code_depnum_ccdc_archive 'CCDC 2295288'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2023-04-23T09:45:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, C12 H8 La N7 O15'
_chemical_formula_sum            'C48 H32 Co La N13 O15'
_chemical_formula_weight         1228.7
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.6555(6)
_cell_length_b                   17.9417(8)
_cell_length_c                   22.6477(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5142.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    400(2)
_cell_measurement_reflns_used    8038
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      22.61

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             2460
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.667   17.942   22.664   90.023   89.979   89.968
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.223
_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_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_T_max  0.7454
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.792

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      400(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_number            39963
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_coverage         0.811
_reflns_number_total             10561
_reflns_number_gt                6188
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0200P)²+1.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10561
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.0791
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1997 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(6)
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.059

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
La La -0.2871 2.4523 '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_
_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
La1 La 0.62589(3) 0.51129(2) 0.48027(2) 0.06540(15) Uani 1 1 d . . . . .
Co1 Co 0.24210(8) 0.47226(6) 0.70450(5) 0.0688(3) Uani 1 1 d . . . . .
O1 O 0.6985(5) 0.3866(3) 0.5266(3) 0.093(2) Uani 1 1 d . . . . .
O2 O 0.5632(6) 0.4240(4) 0.5747(3) 0.107(3) Uani 1 1 d . . . . .
O3 O 0.6349(8) 0.3190(5) 0.5965(4) 0.164(4) Uani 1 1 d . . . . .
O4 O 0.6874(5) 0.5703(3) 0.3785(3) 0.083(2) Uani 1 1 d . . . . .
O5 O 0.5381(4) 0.5134(4) 0.3708(2) 0.0882(18) Uani 1 1 d . . . . .
O6 O 0.6131(6) 0.5608(4) 0.2934(3) 0.127(3) Uani 1 1 d . . . . .
O7 O 0.4231(4) 0.4988(4) 0.4832(3) 0.103(2) Uani 1 1 d . . . . .
O8 O 0.4909(6) 0.3944(4) 0.4569(3) 0.098(2) Uani 1 1 d . . . . .
O9 O 0.3212(6) 0.4052(5) 0.4681(3) 0.149(3) Uani 1 1 d . . . . .
O10 O 0.5526(5) 0.5852(4) 0.5786(3) 0.101(2) Uani 1 1 d . . . . .
O11 O 0.7140(5) 0.5476(4) 0.5802(3) 0.094(2) Uani 1 1 d . . . . .
O12 O 0.6524(7) 0.6141(4) 0.6523(3) 0.139(3) Uani 1 1 d . . . . .
O13 O 0.6788(6) 0.6575(3) 0.4891(3) 0.097(2) Uani 1 1 d . . . . .
O14 O 0.5224(5) 0.6348(4) 0.4573(3) 0.093(2) Uani 1 1 d . . . . .
O15 O 0.5694(6) 0.7477(4) 0.4773(4) 0.145(3) Uani 1 1 d . . . . .
N1 N 0.2211(7) 0.3953(4) 0.7760(3) 0.086(2) Uani 1 1 d . . . . .
N2 N 0.3976(5) 0.4610(4) 0.7372(3) 0.075(2) Uani 1 1 d . . . . .
N3 N 0.2096(5) 0.5716(4) 0.7553(3) 0.0694(19) Uani 1 1 d . . . . .
N4 N 0.2698(5) 0.5590(4) 0.6431(3) 0.0650(18) Uani 1 1 d . . . . .
N5 N 0.2595(7) 0.3862(4) 0.6415(3) 0.074(2) Uani 1 1 d . . . . .
N6 N 0.0862(5) 0.4604(4) 0.6722(3) 0.074(2) Uani 1 1 d . . . . .
N7 N 0.8435(5) 0.5106(5) 0.4707(3) 0.084(2) Uani 1 1 d . . . . .
N8 N 0.7279(7) 0.4169(4) 0.3994(4) 0.083(2) Uani 1 1 d . . . . .
N9 N 0.6321(9) 0.3740(5) 0.5672(5) 0.099(3) Uani 1 1 d . . . . .
N10 N 0.6132(7) 0.5483(4) 0.3469(4) 0.082(2) Uani 1 1 d . . . . .
N11 N 0.4108(6) 0.4330(5) 0.4697(4) 0.091(3) Uani 1 1 d . . . . .
N12 N 0.6399(8) 0.5821(5) 0.6056(4) 0.087(2) Uani 1 1 d . . . . .
N13 N 0.5887(8) 0.6810(5) 0.4745(4) 0.093(3) Uani 1 1 d . . . . .
C1 C 0.1297(10) 0.3632(6) 0.7941(5) 0.114(3) Uani 1 1 d . . . . .
H1A H 0.066392 0.373391 0.774831 0.137 Uiso 1 1 calc R U . . .
C2 C 0.1326(15) 0.3133(7) 0.8433(7) 0.150(6) Uani 1 1 d . . . . .
H2A H 0.069359 0.293605 0.85723 0.18 Uiso 1 1 calc R U . . .
C3 C 0.2190(16) 0.2946(8) 0.8690(7) 0.154(6) Uani 1 1 d . . . . .
H3A H 0.218224 0.259253 0.898975 0.185 Uiso 1 1 calc R U . . .
C4 C 0.3153(13) 0.3277(7) 0.8517(5) 0.117(4) Uani 1 1 d . . . . .
C5 C 0.4168(16) 0.3145(9) 0.8771(7) 0.157(6) Uani 1 1 d . . . . .
H5A H 0.42231 0.280663 0.907974 0.188 Uiso 1 1 calc R U . . .
C6 C 0.5038(15) 0.3486(9) 0.8584(7) 0.159(7) Uani 1 1 d . . . . .
H6A H 0.567523 0.338416 0.877157 0.19 Uiso 1 1 calc R U . . .
C7 C 0.5026(11) 0.3990(7) 0.8117(5) 0.109(4) Uani 1 1 d . . . . .
C8 C 0.5931(10) 0.4340(8) 0.7891(6) 0.136(5) Uani 1 1 d . . . . .
H8A H 0.658855 0.424138 0.805785 0.163 Uiso 1 1 calc R U . . .
C9 C 0.5852(7) 0.4818(7) 0.7434(5) 0.118(4) Uani 1 1 d . . . . .
H9A H 0.644775 0.5059 0.728773 0.142 Uiso 1 1 calc R U . . .
C10 C 0.4842(7) 0.4946(6) 0.7181(4) 0.095(3) Uani 1 1 d . . . . .
H10A H 0.478657 0.52793 0.686786 0.114 Uiso 1 1 calc R U . . .
C11 C 0.4068(7) 0.4139(5) 0.7831(4) 0.076(3) Uani 1 1 d . . . . .
C12 C 0.3124(9) 0.3790(6) 0.8040(4) 0.082(3) Uani 1 1 d . . . . .
C13 C 0.1780(8) 0.5786(7) 0.8117(5) 0.097(3) Uani 1 1 d . . . . .
H13A H 0.169705 0.535715 0.834362 0.116 Uiso 1 1 calc R U . . .
C14 C 0.1574(11) 0.6468(9) 0.8374(6) 0.137(5) Uani 1 1 d . . . . .
H14A H 0.136958 0.649636 0.876768 0.165 Uiso 1 1 calc R U . . .
C15 C 0.1672(11) 0.7091(8) 0.8050(7) 0.142(5) Uani 1 1 d . . . . .
H15A H 0.153759 0.755137 0.822257 0.17 Uiso 1 1 calc R U . . .
C16 C 0.1971(9) 0.7057(7) 0.7462(6) 0.109(4) Uani 1 1 d . . . . .
C17 C 0.2067(11) 0.7697(7) 0.7099(7) 0.139(5) Uani 1 1 d . . . . .
H17A H 0.193978 0.81666 0.72577 0.167 Uiso 1 1 calc R U . . .
C18 C 0.2336(10) 0.7632(7) 0.6536(7) 0.130(4) Uani 1 1 d . . . . .
H18A H 0.23777 0.805371 0.629826 0.156 Uiso 1 1 calc R U . . .
C19 C 0.2559(8) 0.6924(6) 0.6296(5) 0.084(3) Uani 1 1 d . . . . .
C20 C 0.2860(8) 0.6838(6) 0.5708(5) 0.101(4) Uani 1 1 d . . . . .
H20A H 0.291946 0.725212 0.546318 0.122 Uiso 1 1 calc R U . . .
C21 C 0.3062(7) 0.6158(7) 0.5497(4) 0.096(3) Uani 1 1 d . . . . .
H21A H 0.326342 0.609363 0.510511 0.116 Uiso 1 1 calc R U . . .
C22 C 0.2967(6) 0.5546(5) 0.5874(4) 0.082(3) Uani 1 1 d . . . . .
H22A H 0.310464 0.507603 0.571897 0.098 Uiso 1 1 calc R U . . .
C23 C 0.2498(7) 0.6285(5) 0.6639(4) 0.069(2) Uani 1 1 d . . . . .
C24 C 0.2183(7) 0.6351(6) 0.7237(4) 0.075(3) Uani 1 1 d . . . . .
C25 C 0.3451(8) 0.3503(6) 0.6234(5) 0.094(3) Uani 1 1 d . . . . .
H25A H 0.409171 0.362643 0.640959 0.113 Uiso 1 1 calc R U . . .
C26 C 0.3457(11) 0.2955(6) 0.5804(6) 0.116(4) Uani 1 1 d . . . . .
H26A H 0.408485 0.272462 0.569323 0.139 Uiso 1 1 calc R U . . .
C27 C 0.2530(13) 0.2763(6) 0.5546(5) 0.116(4) Uani 1 1 d . . . . .
H27A H 0.251651 0.23958 0.525603 0.14 Uiso 1 1 calc R U . . .
C28 C 0.1592(9) 0.3115(6) 0.5717(5) 0.093(3) Uani 1 1 d . . . . .
C29 C 0.0573(12) 0.2928(7) 0.5477(6) 0.131(5) Uani 1 1 d . . . . .
H29A H 0.051027 0.254487 0.520287 0.157 Uiso 1 1 calc R U . . .
C30 C -0.0268(11) 0.3300(8) 0.5646(6) 0.126(5) Uani 1 1 d . . . . .
H30A H -0.091781 0.317142 0.548296 0.151 Uiso 1 1 calc R U . . .
C31 C -0.0237(9) 0.3886(7) 0.6063(5) 0.092(3) Uani 1 1 d . . . . .
C32 C -0.1092(10) 0.4313(8) 0.6235(5) 0.120(5) Uani 1 1 d . . . . .
H32A H -0.175421 0.42155 0.607481 0.144 Uiso 1 1 calc R U . . .
C33 C -0.0983(7) 0.4864(8) 0.6628(5) 0.119(4) Uani 1 1 d . . . . .
H33A H -0.155765 0.515647 0.673598 0.143 Uiso 1 1 calc R U . . .
C34 C 0.0011(7) 0.4987(6) 0.6870(3) 0.092(3) Uani 1 1 d . . . . .
H34A H 0.008044 0.536119 0.715162 0.111 Uiso 1 1 calc R U . . .
C35 C 0.0755(7) 0.4056(6) 0.6323(4) 0.074(3) Uani 1 1 d . . . . .
C36 C 0.1676(8) 0.3668(5) 0.6151(4) 0.072(3) Uani 1 1 d . . . . .
C37 C 0.9009(8) 0.5566(6) 0.5041(4) 0.109(4) Uani 1 1 d . . . . .
H37A H 0.865459 0.591083 0.527585 0.131 Uiso 1 1 calc R U . . .
C38 C 1.0105(9) 0.5560(8) 0.5059(6) 0.142(6) Uani 1 1 d . . . . .
H38A H 1.046945 0.588048 0.530881 0.17 Uiso 1 1 calc R U . . .
C39 C 1.0631(10) 0.5083(10) 0.4709(8) 0.171(8) Uani 1 1 d . . . . .
H39A H 1.136547 0.507314 0.471468 0.205 Uiso 1 1 calc R U . . .
C40 C 1.0084(9) 0.4612(8) 0.4345(7) 0.129(5) Uani 1 1 d . . . . .
C41 C 1.0590(14) 0.4138(11) 0.3924(11) 0.199(11) Uani 1 1 d . . . . .
H41A H 1.132435 0.412141 0.391179 0.239 Uiso 1 1 calc R U . . .
C42 C 1.0031(14) 0.3716(11) 0.3543(10) 0.183(10) Uani 1 1 d . . . . .
H42A H 1.037955 0.340597 0.327767 0.219 Uiso 1 1 calc R U . . .
C43 C 0.8896(15) 0.3744(8) 0.3550(7) 0.136(5) Uani 1 1 d . . . . .
C44 C 0.8292(16) 0.3348(8) 0.3140(7) 0.144(6) Uani 1 1 d . . . . .
H44A H 0.863257 0.307702 0.284662 0.172 Uiso 1 1 calc R U . . .
C45 C 0.7207(14) 0.3349(7) 0.3161(6) 0.141(5) Uani 1 1 d . . . . .
H45A H 0.679612 0.309385 0.288716 0.169 Uiso 1 1 calc R U . . .
C46 C 0.6764(10) 0.3764(6) 0.3624(5) 0.108(4) Uani 1 1 d . . . . .
H46A H 0.603426 0.374384 0.366814 0.13 Uiso 1 1 calc R U . . .
C47 C 0.8377(9) 0.4175(6) 0.3963(5) 0.084(3) Uani 1 1 d . . . . .
C48 C 0.8934(9) 0.4643(6) 0.4361(5) 0.097(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 O7 2.578(5) . ?
La1 O11 2.607(6) . ?
La1 O14 2.626(6) . ?
La1 O1 2.635(6) . ?
La1 O4 2.654(6) . ?
La1 O13 2.714(6) . ?
La1 O5 2.718(5) . ?
La1 O10 2.753(7) . ?
La1 O8 2.756(6) . ?
La1 N7 2.762(6) . ?
La1 O2 2.767(7) . ?
La1 N8 2.810(8) . ?
Co1 N2 2.112(7) . ?
Co1 N5 2.114(8) . ?
Co1 N6 2.115(7) . ?
Co1 N4 2.116(7) . ?
Co1 N1 2.146(8) . ?
Co1 N3 2.160(7) . ?
O1 N9 1.267(11) . ?
O2 N9 1.262(10) . ?
O3 N9 1.190(9) . ?
O4 N10 1.245(8) . ?
O5 N10 1.260(8) . ?
O6 N10 1.233(8) . ?
O7 N11 1.229(9) . ?
O8 N11 1.261(9) . ?
O9 N11 1.240(8) . ?
O10 N12 1.264(9) . ?
O11 N12 1.261(9) . ?
O12 N12 1.214(9) . ?
O13 N13 1.260(9) . ?
O14 N13 1.243(9) . ?
O15 N13 1.223(8) . ?
N1 C12 1.349(11) . ?
N1 C1 1.355(12) . ?
N2 C10 1.323(9) . ?
N2 C11 1.346(10) . ?
N3 C13 1.346(11) . ?
N3 C24 1.350(10) . ?
N4 C22 1.311(9) . ?
N4 C23 1.355(10) . ?
N5 C25 1.325(10) . ?
N5 C36 1.353(10) . ?
N6 C34 1.322(10) . ?
N6 C35 1.341(10) . ?
N7 C48 1.304(11) . ?
N7 C37 1.336(10) . ?
N8 C46 1.285(12) . ?
N8 C47 1.391(11) . ?
C1 C2 1.430(14) . ?
C1 H1A 0.93 . ?
C2 C3 1.283(17) . ?
C2 H2A 0.93 . ?
C3 C4 1.411(16) . ?
C3 H3A 0.93 . ?
C4 C12 1.419(13) . ?
C4 C5 1.428(17) . ?
C5 C6 1.327(18) . ?
C5 H5A 0.93 . ?
C6 C7 1.392(17) . ?
C6 H6A 0.93 . ?
C7 C11 1.400(13) . ?
C7 C8 1.403(15) . ?
C8 C9 1.348(14) . ?
C8 H8A 0.93 . ?
C9 C10 1.421(11) . ?
C9 H9A 0.93 . ?
C10 H10A 0.93 . ?
C11 C12 1.429(12) . ?
C13 C14 1.380(14) . ?
C13 H13A 0.93 . ?
C14 C15 1.342(15) . ?
C14 H14A 0.93 . ?
C15 C16 1.385(14) . ?
C15 H15A 0.93 . ?
C16 C24 1.393(13) . ?
C16 C17 1.416(15) . ?
C17 C18 1.326(13) . ?
C17 H17A 0.93 . ?
C18 C19 1.409(13) . ?
C18 H18A 0.93 . ?
C19 C23 1.388(11) . ?
C19 C20 1.395(12) . ?
C20 C21 1.334(12) . ?
C20 H20A 0.93 . ?
C21 C22 1.397(11) . ?
C21 H21A 0.93 . ?
C22 H22A 0.93 . ?
C23 C24 1.417(11) . ?
C25 C26 1.384(13) . ?
C25 H25A 0.93 . ?
C26 C27 1.356(14) . ?
C26 H26A 0.93 . ?
C27 C28 1.399(13) . ?
C27 H27A 0.93 . ?
C28 C36 1.401(12) . ?
C28 C29 1.438(14) . ?
C29 C30 1.314(15) . ?
C29 H29A 0.93 . ?
C30 C31 1.414(15) . ?
C30 H30A 0.93 . ?
C31 C32 1.382(14) . ?
C31 C35 1.420(12) . ?
C32 C33 1.336(14) . ?
C32 H32A 0.93 . ?
C33 C34 1.390(11) . ?
C33 H33A 0.93 . ?
C34 H34A 0.93 . ?
C35 C36 1.413(11) . ?
C37 C38 1.387(13) . ?
C37 H37A 0.93 . ?
C38 C39 1.341(18) . ?
C38 H38A 0.93 . ?
C39 C40 1.369(18) . ?
C39 H39A 0.93 . ?
C40 C41 1.43(2) . ?
C40 C48 1.457(14) . ?
C41 C42 1.35(2) . ?
C41 H41A 0.93 . ?
C42 C43 1.44(2) . ?
C42 H42A 0.93 . ?
C43 C47 1.380(15) . ?
C43 C44 1.395(17) . ?
C44 C45 1.374(17) . ?
C44 H44A 0.93 . ?
C45 C46 1.403(14) . ?
C45 H45A 0.93 . ?
C46 H46A 0.93 . ?
C47 C48 1.420(12) . ?

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
O7 La1 O11 115.2(2) . . ?
O7 La1 O14 65.2(2) . . ?
O11 La1 O14 100.1(2) . . ?
O7 La1 O1 105.3(2) . . ?
O11 La1 O1 73.6(2) . . ?
O14 La1 O1 165.7(2) . . ?
O7 La1 O4 110.4(2) . . ?
O11 La1 O4 121.95(19) . . ?
O14 La1 O4 68.7(2) . . ?
O1 La1 O4 125.6(2) . . ?
O7 La1 O13 109.1(2) . . ?
O11 La1 O13 65.7(2) . . ?
O14 La1 O13 47.4(2) . . ?
O1 La1 O13 134.8(2) . . ?
O4 La1 O13 66.8(2) . . ?
O7 La1 O5 67.5(2) . . ?
O11 La1 O5 164.6(2) . . ?
O14 La1 O5 66.64(19) . . ?
O1 La1 O5 121.1(2) . . ?
O4 La1 O5 47.29(18) . . ?
O13 La1 O5 98.9(2) . . ?
O7 La1 O10 71.7(2) . . ?
O11 La1 O10 47.23(18) . . ?
O14 La1 O10 65.5(2) . . ?
O1 La1 O10 101.8(2) . . ?
O4 La1 O10 127.5(2) . . ?
O13 La1 O10 63.7(2) . . ?
O5 La1 O10 126.4(2) . . ?
O7 La1 O8 47.28(19) . . ?
O11 La1 O8 128.5(2) . . ?
O14 La1 O8 107.1(2) . . ?
O1 La1 O8 69.3(2) . . ?
O4 La1 O8 108.6(2) . . ?
O13 La1 O8 154.5(2) . . ?
O5 La1 O8 65.27(19) . . ?
O10 La1 O8 108.2(2) . . ?
O7 La1 N7 174.0(2) . . ?
O11 La1 N7 69.1(2) . . ?
O14 La1 N7 119.1(2) . . ?
O1 La1 N7 71.3(2) . . ?
O4 La1 N7 69.0(2) . . ?
O13 La1 N7 76.4(2) . . ?
O5 La1 N7 109.6(2) . . ?
O10 La1 N7 113.7(2) . . ?
O8 La1 N7 126.8(2) . . ?
O7 La1 O2 69.2(2) . . ?
O11 La1 O2 66.0(2) . . ?
O14 La1 O2 119.2(2) . . ?
O1 La1 O2 46.5(2) . . ?
O4 La1 O2 168.9(2) . . ?
O13 La1 O2 124.1(2) . . ?
O5 La1 O2 126.6(2) . . ?
O10 La1 O2 63.3(2) . . ?
O8 La1 O2 62.6(2) . . ?
N7 La1 O2 110.1(2) . . ?
O7 La1 N8 115.0(3) . . ?
O11 La1 N8 121.4(2) . . ?
O14 La1 N8 127.5(2) . . ?
O1 La1 N8 65.6(2) . . ?
O4 La1 N8 62.55(19) . . ?
O13 La1 N8 121.2(2) . . ?
O5 La1 N8 66.5(2) . . ?
O10 La1 N8 166.6(2) . . ?
O8 La1 N8 72.6(2) . . ?
N7 La1 N8 59.2(3) . . ?
O2 La1 N8 107.1(2) . . ?
N2 Co1 N5 94.0(3) . . ?
N2 Co1 N6 168.7(3) . . ?
N5 Co1 N6 77.9(3) . . ?
N2 Co1 N4 98.4(3) . . ?
N5 Co1 N4 94.4(3) . . ?
N6 Co1 N4 90.1(2) . . ?
N2 Co1 N1 77.8(3) . . ?
N5 Co1 N1 93.0(3) . . ?
N6 Co1 N1 94.6(3) . . ?
N4 Co1 N1 171.9(3) . . ?
N2 Co1 N3 94.0(2) . . ?
N5 Co1 N3 169.0(3) . . ?
N6 Co1 N3 95.2(3) . . ?
N4 Co1 N3 76.9(3) . . ?
N1 Co1 N3 96.1(3) . . ?
N9 O1 La1 102.1(6) . . ?
N9 O2 La1 95.8(7) . . ?
N10 O4 La1 98.7(5) . . ?
N10 O5 La1 95.2(5) . . ?
N11 O7 La1 101.7(5) . . ?
N11 O8 La1 92.1(5) . . ?
N12 O10 La1 94.3(6) . . ?
N12 O11 La1 101.5(5) . . ?
N13 O13 La1 94.7(6) . . ?
N13 O14 La1 99.4(6) . . ?
C12 N1 C1 119.9(9) . . ?
C12 N1 Co1 112.8(7) . . ?
C1 N1 Co1 127.4(8) . . ?
C10 N2 C11 117.9(8) . . ?
C10 N2 Co1 127.8(6) . . ?
C11 N2 Co1 114.3(6) . . ?
C13 N3 C24 116.6(9) . . ?
C13 N3 Co1 129.7(8) . . ?
C24 N3 Co1 113.5(6) . . ?
C22 N4 C23 116.0(8) . . ?
C22 N4 Co1 129.2(7) . . ?
C23 N4 Co1 114.7(6) . . ?
C25 N5 C36 116.2(9) . . ?
C25 N5 Co1 130.5(8) . . ?
C36 N5 Co1 113.4(7) . . ?
C34 N6 C35 118.0(8) . . ?
C34 N6 Co1 128.3(7) . . ?
C35 N6 Co1 113.6(6) . . ?
C48 N7 C37 118.1(9) . . ?
C48 N7 La1 122.2(7) . . ?
C37 N7 La1 119.7(6) . . ?
C46 N8 C47 118.6(10) . . ?
C46 N8 La1 122.1(8) . . ?
C47 N8 La1 119.2(8) . . ?
O3 N9 O2 122.4(13) . . ?
O3 N9 O1 122.2(13) . . ?
O2 N9 O1 115.4(9) . . ?
O6 N10 O4 120.5(9) . . ?
O6 N10 O5 120.8(9) . . ?
O4 N10 O5 118.7(8) . . ?
O7 N11 O9 120.6(9) . . ?
O7 N11 O8 118.9(8) . . ?
O9 N11 O8 120.5(10) . . ?
O12 N12 O11 122.1(10) . . ?
O12 N12 O10 121.0(11) . . ?
O11 N12 O10 116.8(8) . . ?
O15 N13 O14 122.3(11) . . ?
O15 N13 O13 119.7(10) . . ?
O14 N13 O13 118.0(9) . . ?
N1 C1 C2 118.6(12) . . ?
N1 C1 H1A 120.7 . . ?
C2 C1 H1A 120.7 . . ?
C3 C2 C1 122.6(16) . . ?
C3 C2 H2A 118.7 . . ?
C1 C2 H2A 118.7 . . ?
C2 C3 C4 120.0(15) . . ?
C2 C3 H3A 120 . . ?
C4 C3 H3A 120 . . ?
C3 C4 C12 117.5(13) . . ?
C3 C4 C5 126.6(15) . . ?
C12 C4 C5 115.9(14) . . ?
C6 C5 C4 122.8(16) . . ?
C6 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C5 C6 C7 122.1(17) . . ?
C5 C6 H6A 118.9 . . ?
C7 C6 H6A 118.9 . . ?
C6 C7 C11 119.0(14) . . ?
C6 C7 C8 124.0(14) . . ?
C11 C7 C8 117.0(11) . . ?
C9 C8 C7 120.2(11) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 118.7(11) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.7 . . ?
N2 C10 C9 122.7(10) . . ?
N2 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
N2 C11 C7 123.5(10) . . ?
N2 C11 C12 117.3(8) . . ?
C7 C11 C12 119.2(11) . . ?
N1 C12 C4 121.3(11) . . ?
N1 C12 C11 117.8(9) . . ?
C4 C12 C11 120.9(12) . . ?
N3 C13 C14 122.6(11) . . ?
N3 C13 H13A 118.7 . . ?
C14 C13 H13A 118.7 . . ?
C15 C14 C13 119.4(12) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 121.0(13) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C15 C16 C24 116.4(12) . . ?
C15 C16 C17 123.1(14) . . ?
C24 C16 C17 120.5(11) . . ?
C18 C17 C16 120.6(13) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 120.1(12) . . ?
C17 C18 H18A 120 . . ?
C19 C18 H18A 120 . . ?
C23 C19 C20 117.2(10) . . ?
C23 C19 C18 121.2(11) . . ?
C20 C19 C18 121.5(11) . . ?
C21 C20 C19 119.7(10) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C22 118.9(10) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
N4 C22 C21 124.3(9) . . ?
N4 C22 H22A 117.8 . . ?
C21 C22 H22A 117.8 . . ?
N4 C23 C19 123.8(9) . . ?
N4 C23 C24 117.5(9) . . ?
C19 C23 C24 118.8(10) . . ?
N3 C24 C16 124.0(10) . . ?
N3 C24 C23 117.3(9) . . ?
C16 C24 C23 118.7(11) . . ?
N5 C25 C26 124.6(10) . . ?
N5 C25 H25A 117.7 . . ?
C26 C25 H25A 117.7 . . ?
C27 C26 C25 118.6(12) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
C26 C27 C28 120.0(12) . . ?
C26 C27 H27A 120 . . ?
C28 C27 H27A 120 . . ?
C27 C28 C36 116.7(11) . . ?
C27 C28 C29 123.4(14) . . ?
C36 C28 C29 119.9(11) . . ?
C30 C29 C28 119.9(13) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C29 C30 C31 123.3(13) . . ?
C29 C30 H30A 118.3 . . ?
C31 C30 H30A 118.3 . . ?
C32 C31 C30 125.3(12) . . ?
C32 C31 C35 117.2(12) . . ?
C30 C31 C35 117.5(12) . . ?
C33 C32 C31 121.1(12) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C32 C33 C34 118.3(12) . . ?
C32 C33 H33A 120.9 . . ?
C34 C33 H33A 120.9 . . ?
N6 C34 C33 123.6(11) . . ?
N6 C34 H34A 118.2 . . ?
C33 C34 H34A 118.2 . . ?
N6 C35 C36 117.6(9) . . ?
N6 C35 C31 121.7(10) . . ?
C36 C35 C31 120.6(11) . . ?
N5 C36 C28 123.9(10) . . ?
N5 C36 C35 117.4(9) . . ?
C28 C36 C35 118.7(10) . . ?
N7 C37 C38 123.7(11) . . ?
N7 C37 H37A 118.2 . . ?
C38 C37 H37A 118.2 . . ?
C39 C38 C37 119.0(14) . . ?
C39 C38 H38A 120.5 . . ?
C37 C38 H38A 120.5 . . ?
C38 C39 C40 119.9(13) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C39 C40 C41 122.9(14) . . ?
C39 C40 C48 117.8(14) . . ?
C41 C40 C48 119.2(16) . . ?
C42 C41 C40 122(2) . . ?
C42 C41 H41A 119.1 . . ?
C40 C41 H41A 119.1 . . ?
C41 C42 C43 120(2) . . ?
C41 C42 H42A 120.1 . . ?
C43 C42 H42A 120.1 . . ?
C47 C43 C44 118.3(17) . . ?
C47 C43 C42 120.1(17) . . ?
C44 C43 C42 121.5(18) . . ?
C45 C44 C43 121.6(16) . . ?
C45 C44 H44A 119.2 . . ?
C43 C44 H44A 119.2 . . ?
C44 C45 C46 115.2(15) . . ?
C44 C45 H45A 122.4 . . ?
C46 C45 H45A 122.4 . . ?
N8 C46 C45 125.7(13) . . ?
N8 C46 H46A 117.1 . . ?
C45 C46 H46A 117.1 . . ?
C43 C47 N8 120.3(13) . . ?
C43 C47 C48 121.8(13) . . ?
N8 C47 C48 117.9(10) . . ?
N7 C48 C47 121.2(10) . . ?
N7 C48 C40 121.5(13) . . ?
C47 C48 C40 117.2(13) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NiLaPhen_3MeCN_360K
_database_code_depnum_ccdc_archive 'CCDC 2295292'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2023-09-09T14:00:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 N6 Ni, C12 H8 La N7 O15, 3(C2 H3 N)'
_chemical_formula_sum            'C54 H41 La N16 Ni O15'
_chemical_formula_weight         1351.65
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.555(2)
_cell_length_b                   20.342(4)
_cell_length_c                   22.458(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5735.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    360(2)
_cell_measurement_reflns_used    3254
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      19.45

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             2728

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.145
_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_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_T_max  0.7441
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.875

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      360(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1515
_diffrn_reflns_av_unetI/netI     0.1923
_diffrn_reflns_number            31642
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.072
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.906
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.884
_reflns_Friedel_coverage         0.783
_reflns_number_total             10690
_reflns_number_gt                5396
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10690
_refine_ls_number_parameters     737
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.106
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1735 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(17)
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
La La -0.2871 2.4523 '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'
Ni Ni 0.3393 1.1124 '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_
_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
La1 La 0.62409(5) 0.55608(4) 0.52026(3) 0.0493(2) Uani 1 1 d . . . . .
Ni1 Ni 0.24945(13) 0.47870(8) 0.25366(8) 0.0489(4) Uani 1 1 d . . . . .
O1 O 0.5449(6) 0.5424(5) 0.4113(4) 0.061(3) Uani 1 1 d . . . . .
O2 O 0.6924(7) 0.5961(5) 0.4118(4) 0.068(3) Uani 1 1 d . . . . .
O3 O 0.6121(9) 0.5784(5) 0.3278(5) 0.090(3) Uani 1 1 d . . . . .
O4 O 0.5319(7) 0.6642(5) 0.4809(5) 0.074(3) Uani 1 1 d . . . . .
O5 O 0.6910(8) 0.6813(5) 0.5142(5) 0.080(3) Uani 1 1 d . . . . .
O6 O 0.5971(9) 0.7641(5) 0.4827(6) 0.115(4) Uani 1 1 d . . . . .
O7 O 0.5530(8) 0.6355(5) 0.6086(5) 0.080(3) Uani 1 1 d . . . . .
O8 O 0.7105(8) 0.5971(6) 0.6214(5) 0.077(3) Uani 1 1 d . . . . .
O9 O 0.6462(11) 0.6669(7) 0.6838(6) 0.130(5) Uani 1 1 d . . . . .
O10 O 0.5486(8) 0.4951(6) 0.6196(5) 0.073(3) Uani 1 1 d . . . . .
O11 O 0.6900(7) 0.4519(6) 0.5827(5) 0.077(3) Uani 1 1 d . . . . .
O12 O 0.6160(11) 0.4073(6) 0.6592(5) 0.113(4) Uani 1 1 d . . . . .
O13 O 0.4150(6) 0.5493(5) 0.5196(4) 0.066(2) Uani 1 1 d . . . . .
O14 O 0.4867(7) 0.4542(5) 0.5031(4) 0.071(3) Uani 1 1 d . . . . .
O15 O 0.3152(7) 0.4655(5) 0.5021(5) 0.100(4) Uani 1 1 d . . . . .
N7 N 0.7262(7) 0.4597(6) 0.4549(5) 0.053(3) Uani 1 1 d . . . . .
N8 N 0.8429(7) 0.5506(6) 0.5172(5) 0.055(3) Uani 1 1 d . . . . .
N9 N 0.6147(10) 0.5738(6) 0.3819(5) 0.063(3) Uani 1 1 d . . . . .
N10 N 0.6081(11) 0.7036(7) 0.4946(6) 0.084(4) Uani 1 1 d . . . . .
N11 N 0.6381(14) 0.6351(7) 0.6383(6) 0.081(4) Uani 1 1 d . . . . .
N12 N 0.6167(13) 0.4508(8) 0.6221(6) 0.075(3) Uani 1 1 d . . . . .
N13 N 0.4039(9) 0.4888(7) 0.5085(5) 0.065(3) Uani 1 1 d . . . . .
N1 N 0.2815(7) 0.4007(6) 0.3096(5) 0.052(3) Uani 1 1 d . . . . .
N2 N 0.2329(8) 0.4004(5) 0.1933(5) 0.056(3) Uani 1 1 d . U . . .
N3 N 0.4107(8) 0.4854(6) 0.2325(5) 0.058(3) Uani 1 1 d . . . . .
N4 N 0.2437(9) 0.5512(6) 0.1878(4) 0.057(3) Uani 1 1 d . . . . .
N5 N 0.0879(7) 0.4863(5) 0.2741(5) 0.047(3) Uani 1 1 d . . . . .
N6 N 0.2513(8) 0.5499(6) 0.3201(4) 0.047(2) Uani 1 1 d . . . . .
C1 C 0.3091(11) 0.4001(8) 0.3661(7) 0.071(4) Uani 1 1 d . . . . .
H1A H 0.306609 0.439536 0.387002 0.085 Uiso 1 1 calc R U . . .
C2 C 0.3418(12) 0.3442(10) 0.3962(8) 0.097(6) Uani 1 1 d . . . . .
H2A H 0.358381 0.34638 0.436488 0.116 Uiso 1 1 calc R U . . .
C3 C 0.3494(14) 0.2860(10) 0.3663(9) 0.103(6) Uani 1 1 d . . . . .
H3A H 0.375216 0.248614 0.385304 0.123 Uiso 1 1 calc R U . . .
C4 C 0.3179(13) 0.2834(8) 0.3071(8) 0.085(5) Uani 1 1 d . U . . .
C5 C 0.3231(16) 0.2237(9) 0.2733(10) 0.120(7) Uani 1 1 d . U . . .
H5A H 0.348308 0.185272 0.290727 0.144 Uiso 1 1 calc R U . . .
C6 C 0.2929(14) 0.2237(8) 0.2191(10) 0.107(6) Uani 1 1 d . U . . .
H6A H 0.291312 0.183645 0.199181 0.128 Uiso 1 1 calc R U . . .
C7 C 0.2607(11) 0.2821(8) 0.1861(7) 0.073(4) Uani 1 1 d . U . . .
C8 C 0.2316(11) 0.2843(9) 0.1262(8) 0.077(4) Uani 1 1 d . U . . .
H8A H 0.230853 0.245979 0.103637 0.093 Uiso 1 1 calc R U . . .
C9 C 0.2041(11) 0.3430(10) 0.1008(8) 0.085(5) Uani 1 1 d . . . . .
H9A H 0.185593 0.345119 0.060773 0.102 Uiso 1 1 calc R U . . .
C10 C 0.2042(11) 0.4007(8) 0.1364(7) 0.073(4) Uani 1 1 d . U . . .
H10A H 0.183336 0.440193 0.119166 0.088 Uiso 1 1 calc R U . . .
C11 C 0.2594(10) 0.3411(7) 0.2208(7) 0.055(4) Uani 1 1 d . . . . .
C12 C 0.2861(10) 0.3422(8) 0.2810(7) 0.061(4) Uani 1 1 d . . . . .
C13 C 0.4934(10) 0.4528(8) 0.2507(8) 0.079(5) Uani 1 1 d . . . . .
H13A H 0.482089 0.421353 0.280061 0.094 Uiso 1 1 calc R U . . .
C14 C 0.5971(10) 0.4605(8) 0.2306(8) 0.085(6) Uani 1 1 d . . . . .
H14A H 0.650648 0.433802 0.245894 0.102 Uiso 1 1 calc R U . . .
C15 C 0.6214(15) 0.5063(9) 0.1890(8) 0.091(5) Uani 1 1 d . . . . .
H15A H 0.690951 0.512618 0.176021 0.109 Uiso 1 1 calc R U . . .
C16 C 0.5363(11) 0.5440(8) 0.1663(7) 0.069(5) Uani 1 1 d . . . . .
C17 C 0.5477(16) 0.5928(10) 0.1223(9) 0.097(7) Uani 1 1 d . . . . .
H17A H 0.615241 0.600859 0.106972 0.116 Uiso 1 1 calc R U . . .
C18 C 0.4673(17) 0.6274(10) 0.1021(8) 0.096(6) Uani 1 1 d . . . . .
H18A H 0.478832 0.661044 0.074783 0.115 Uiso 1 1 calc R U . . .
C19 C 0.3589(15) 0.6125(8) 0.1228(7) 0.080(5) Uani 1 1 d . . . . .
C20 C 0.2692(19) 0.6476(9) 0.1018(8) 0.104(6) Uani 1 1 d . . . . .
H20A H 0.277165 0.680934 0.073832 0.125 Uiso 1 1 calc R U . . .
C21 C 0.1669(16) 0.6309(9) 0.1240(8) 0.096(6) Uani 1 1 d . . . . .
H21A H 0.106207 0.651816 0.109697 0.115 Uiso 1 1 calc R U . . .
C22 C 0.1594(13) 0.5822(7) 0.1679(7) 0.070(5) Uani 1 1 d . . . . .
H22A H 0.092842 0.571634 0.183305 0.085 Uiso 1 1 calc R U . . .
C23 C 0.3430(12) 0.5665(7) 0.1669(6) 0.058(4) Uani 1 1 d . . . . .
C24 C 0.4321(11) 0.5306(7) 0.1900(7) 0.060(4) Uani 1 1 d . . . . .
C25 C 0.0068(10) 0.4526(7) 0.2530(7) 0.063(4) Uani 1 1 d . . . . .
H25A H 0.020683 0.417869 0.227216 0.076 Uiso 1 1 calc R U . . .
C26 C -0.0992(9) 0.4664(8) 0.2676(7) 0.078(5) Uani 1 1 d . . . . .
H26A H -0.154439 0.44202 0.251005 0.094 Uiso 1 1 calc R U . . .
C27 C -0.1196(12) 0.5152(8) 0.3058(6) 0.070(4) Uani 1 1 d . . . . .
H27A H -0.189617 0.526274 0.314917 0.084 Uiso 1 1 calc R U . . .
C28 C -0.0364(9) 0.5491(8) 0.3317(6) 0.057(4) Uani 1 1 d . . . . .
C29 C -0.0519(11) 0.6027(7) 0.3738(6) 0.062(4) Uani 1 1 d . . . . .
H29A H -0.120459 0.615276 0.384591 0.074 Uiso 1 1 calc R U . . .
C30 C 0.0318(12) 0.6338(7) 0.3969(7) 0.067(4) Uani 1 1 d . . . . .
H30A H 0.020176 0.667877 0.423811 0.081 Uiso 1 1 calc R U . . .
C31 C 0.1379(12) 0.6167(6) 0.3820(6) 0.057(4) Uani 1 1 d . . . . .
C32 C 0.2260(13) 0.6481(8) 0.4064(6) 0.072(4) Uani 1 1 d . . . . .
H32A H 0.21827 0.682568 0.433177 0.086 Uiso 1 1 calc R U . . .
C33 C 0.3252(11) 0.6261(8) 0.3894(7) 0.077(5) Uani 1 1 d . . . . .
H33A H 0.386132 0.642814 0.407471 0.092 Uiso 1 1 calc R U . . .
C34 C 0.3334(12) 0.5791(8) 0.3452(7) 0.070(5) Uani 1 1 d . . . . .
H34A H 0.401214 0.567343 0.332342 0.084 Uiso 1 1 calc R U . . .
C35 C 0.1527(9) 0.5686(7) 0.3401(6) 0.048(4) Uani 1 1 d . . . . .
C36 C 0.0641(9) 0.5341(6) 0.3147(6) 0.046(4) Uani 1 1 d . . . . .
C37 C 0.6741(11) 0.4167(8) 0.4234(7) 0.073(5) Uani 1 1 d . . . . .
H37A H 0.600581 0.42143 0.421099 0.088 Uiso 1 1 calc R U . . .
C38 C 0.7198(12) 0.3638(8) 0.3927(7) 0.075(5) Uani 1 1 d . . . . .
H38A H 0.678288 0.333448 0.37224 0.09 Uiso 1 1 calc R U . . .
C39 C 0.8297(14) 0.3590(8) 0.3943(7) 0.084(5) Uani 1 1 d . . . . .
H39A H 0.863609 0.325565 0.373248 0.101 Uiso 1 1 calc R U . . .
C40 C 0.8899(11) 0.4035(6) 0.4269(6) 0.058(4) Uani 1 1 d . . . . .
C41 C 1.0055(12) 0.4004(9) 0.4292(7) 0.080(5) Uani 1 1 d . . . . .
H41A H 1.041911 0.367639 0.408623 0.095 Uiso 1 1 calc R U . . .
C42 C 1.0592(11) 0.4451(9) 0.4612(7) 0.077(5) Uani 1 1 d . . . . .
H42A H 1.133125 0.442836 0.462655 0.092 Uiso 1 1 calc R U . . .
C43 C 1.0076(10) 0.4947(7) 0.4920(6) 0.056(4) Uani 1 1 d . . . . .
C44 C 1.0637(10) 0.5437(8) 0.5240(8) 0.076(5) Uani 1 1 d . . . . .
H44A H 1.137516 0.541928 0.526959 0.091 Uiso 1 1 calc R U . . .
C45 C 1.0098(12) 0.5922(8) 0.5497(7) 0.076(5) Uani 1 1 d . . . . .
H45A H 1.04644 0.624377 0.570779 0.091 Uiso 1 1 calc R U . . .
C46 C 0.8998(10) 0.5955(7) 0.5454(6) 0.067(4) Uani 1 1 d . . . . .
H46A H 0.864658 0.630713 0.563164 0.081 Uiso 1 1 calc R U . . .
C47 C 0.8955(9) 0.5016(6) 0.4899(5) 0.047(3) Uani 1 1 d . . . . .
C48 C 0.8350(9) 0.4526(7) 0.4585(5) 0.056(4) Uiso 1 1 d . . . . .
N14 N 0.4580(12) 0.2600(8) 0.5084(7) 0.130(6) Uiso 1 1 d . . . . .
N15 N 0.4454(14) 0.7191(10) 0.8245(9) 0.146(7) Uiso 1 1 d . . . . .
N16 N 0.396(3) 0.7585(16) 0.2267(14) 0.260(15) Uiso 1 1 d . . . . .
C49 C 0.5460(15) 0.2752(9) 0.5233(9) 0.106(6) Uiso 1 1 d . . . . .
C50 C 0.6405(17) 0.2909(11) 0.5424(9) 0.161(9) Uiso 1 1 d . . . . .
H50A H 0.652931 0.270327 0.580205 0.242 Uiso 1 1 calc R U . . .
H50B H 0.645182 0.337764 0.546698 0.242 Uiso 1 1 calc R U . . .
H50C H 0.692984 0.276204 0.514304 0.242 Uiso 1 1 calc R U . . .
C51 C 0.4780(14) 0.7466(10) 0.7877(9) 0.101(6) Uiso 1 1 d . . . . .
C52 C 0.5204(18) 0.7862(12) 0.7389(11) 0.171(10) Uiso 1 1 d . . . . .
H52A H 0.494088 0.830398 0.742131 0.257 Uiso 1 1 calc R U . . .
H52B H 0.498302 0.767734 0.701568 0.257 Uiso 1 1 calc R U . . .
H52C H 0.596824 0.786619 0.740893 0.257 Uiso 1 1 calc R U . . .
C53 C 0.367(3) 0.751(2) 0.2693(19) 0.259(18) Uiso 1 1 d . . . . .
C54 C 0.4240(18) 0.7833(12) 0.3243(12) 0.179(11) Uiso 1 1 d . . . . .
H54A H 0.478445 0.812685 0.310364 0.268 Uiso 1 1 calc R U . . .
H54B H 0.455526 0.749751 0.348561 0.268 Uiso 1 1 calc R U . . .
H54C H 0.372868 0.807498 0.347338 0.268 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 O13 2.629(7) . ?
La1 O4 2.638(9) . ?
La1 O8 2.652(10) . ?
La1 O1 2.656(9) . ?
La1 O11 2.672(11) . ?
La1 O5 2.686(10) . ?
La1 O2 2.707(10) . ?
La1 O7 2.710(11) . ?
La1 O10 2.722(11) . ?
La1 O14 2.724(9) . ?
La1 N8 2.751(8) . ?
La1 N7 2.764(11) . ?
Ni1 N1 2.064(11) . ?
Ni1 N6 2.079(11) . ?
Ni1 N3 2.084(10) . ?
Ni1 N5 2.085(9) . ?
Ni1 N4 2.090(12) . ?
Ni1 N2 2.103(11) . ?
O1 N9 1.268(13) . ?
O2 N9 1.268(13) . ?
O3 N9 1.220(12) . ?
O4 N10 1.285(13) . ?
O5 N10 1.218(14) . ?
O6 N10 1.265(15) . ?
O7 N11 1.259(16) . ?
O8 N11 1.252(16) . ?
O9 N11 1.216(15) . ?
O10 N12 1.244(16) . ?
O11 N12 1.277(15) . ?
O12 N12 1.217(15) . ?
O13 N13 1.262(14) . ?
O14 N13 1.262(12) . ?
O15 N13 1.218(12) . ?
N7 C37 1.302(16) . ?
N7 C48 1.375(14) . ?
N8 C46 1.322(15) . ?
N8 C47 1.345(14) . ?
N1 C1 1.314(16) . ?
N1 C12 1.354(17) . ?
N2 C10 1.327(17) . ?
N2 C11 1.395(16) . ?
N3 C13 1.299(17) . ?
N3 C24 1.352(17) . ?
N4 C22 1.311(16) . ?
N4 C23 1.368(15) . ?
N5 C25 1.317(15) . ?
N5 C36 1.364(15) . ?
N6 C34 1.317(16) . ?
N6 C35 1.370(14) . ?
C1 C2 1.38(2) . ?
C1 H1A 0.93 . ?
C2 C3 1.37(2) . ?
C2 H2A 0.93 . ?
C3 C4 1.39(2) . ?
C3 H3A 0.93 . ?
C4 C12 1.392(19) . ?
C4 C5 1.43(2) . ?
C5 C6 1.27(2) . ?
C5 H5A 0.93 . ?
C6 C7 1.46(2) . ?
C6 H6A 0.93 . ?
C7 C8 1.39(2) . ?
C7 C11 1.431(18) . ?
C8 C9 1.37(2) . ?
C8 H8A 0.93 . ?
C9 C10 1.42(2) . ?
C9 H9A 0.93 . ?
C10 H10A 0.93 . ?
C11 C12 1.394(18) . ?
C13 C14 1.386(18) . ?
C13 H13A 0.93 . ?
C14 C15 1.35(2) . ?
C14 H14A 0.93 . ?
C15 C16 1.41(2) . ?
C15 H15A 0.93 . ?
C16 C17 1.41(2) . ?
C16 C24 1.438(18) . ?
C17 C18 1.31(2) . ?
C17 H17A 0.93 . ?
C18 C19 1.47(2) . ?
C18 H18A 0.93 . ?
C19 C23 1.38(2) . ?
C19 C20 1.41(2) . ?
C20 C21 1.42(2) . ?
C20 H20A 0.93 . ?
C21 C22 1.40(2) . ?
C21 H21A 0.93 . ?
C22 H22A 0.93 . ?
C23 C24 1.432(18) . ?
C25 C26 1.399(17) . ?
C25 H25A 0.93 . ?
C26 C27 1.338(18) . ?
C26 H26A 0.93 . ?
C27 C28 1.380(18) . ?
C27 H27A 0.93 . ?
C28 C36 1.354(15) . ?
C28 C29 1.457(19) . ?
C29 C30 1.332(18) . ?
C29 H29A 0.93 . ?
C30 C31 1.417(18) . ?
C30 H30A 0.93 . ?
C31 C35 1.370(17) . ?
C31 C32 1.389(18) . ?
C32 C33 1.377(18) . ?
C32 H32A 0.93 . ?
C33 C34 1.383(19) . ?
C33 H33A 0.93 . ?
C34 H34A 0.93 . ?
C35 C36 1.434(16) . ?
C37 C38 1.400(19) . ?
C37 H37A 0.93 . ?
C38 C39 1.384(18) . ?
C38 H38A 0.93 . ?
C39 C40 1.390(19) . ?
C39 H39A 0.93 . ?
C40 C48 1.406(17) . ?
C40 C41 1.454(19) . ?
C41 C42 1.34(2) . ?
C41 H41A 0.93 . ?
C42 C43 1.383(18) . ?
C42 H42A 0.93 . ?
C43 C47 1.415(16) . ?
C43 C44 1.416(19) . ?
C44 C45 1.33(2) . ?
C44 H44A 0.93 . ?
C45 C46 1.386(18) . ?
C45 H45A 0.93 . ?
C46 H46A 0.93 . ?
C47 C48 1.437(16) . ?
N14 C49 1.194(19) . ?
N15 C51 1.08(2) . ?
N16 C53 1.04(5) . ?
C49 C50 1.30(2) . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C51 C52 1.46(3) . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
C53 C54 1.58(4) . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?

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 La1 O4 66.7(3) . . ?
O13 La1 O8 115.5(3) . . ?
O4 La1 O8 101.8(3) . . ?
O13 La1 O1 67.4(3) . . ?
O4 La1 O1 67.3(3) . . ?
O8 La1 O1 167.2(3) . . ?
O13 La1 O11 105.7(3) . . ?
O4 La1 O11 166.6(3) . . ?
O8 La1 O11 70.9(4) . . ?
O1 La1 O11 121.1(3) . . ?
O13 La1 O5 111.2(3) . . ?
O4 La1 O5 47.9(3) . . ?
O8 La1 O5 67.5(3) . . ?
O1 La1 O5 99.8(3) . . ?
O11 La1 O5 133.0(3) . . ?
O13 La1 O2 109.1(3) . . ?
O4 La1 O2 65.6(3) . . ?
O8 La1 O2 123.1(3) . . ?
O1 La1 O2 47.2(3) . . ?
O11 La1 O2 127.8(3) . . ?
O5 La1 O2 64.5(3) . . ?
O13 La1 O7 73.0(3) . . ?
O4 La1 O7 66.7(3) . . ?
O8 La1 O7 47.2(3) . . ?
O1 La1 O7 127.9(3) . . ?
O11 La1 O7 101.0(3) . . ?
O5 La1 O7 64.9(3) . . ?
O2 La1 O7 125.8(3) . . ?
O13 La1 O10 68.5(3) . . ?
O4 La1 O10 120.1(3) . . ?
O8 La1 O10 65.4(3) . . ?
O1 La1 O10 125.3(3) . . ?
O11 La1 O10 46.9(3) . . ?
O5 La1 O10 125.6(3) . . ?
O2 La1 O10 169.8(3) . . ?
O7 La1 O10 63.7(3) . . ?
O13 La1 O14 47.7(3) . . ?
O4 La1 O14 108.0(3) . . ?
O8 La1 O14 128.3(3) . . ?
O1 La1 O14 63.5(3) . . ?
O11 La1 O14 70.5(3) . . ?
O5 La1 O14 155.9(3) . . ?
O2 La1 O14 107.6(3) . . ?
O7 La1 O14 110.4(3) . . ?
O10 La1 O14 63.2(3) . . ?
O13 La1 N8 174.4(3) . . ?
O4 La1 N8 117.6(3) . . ?
O8 La1 N8 68.0(3) . . ?
O1 La1 N8 110.3(3) . . ?
O11 La1 N8 70.9(3) . . ?
O5 La1 N8 74.0(3) . . ?
O2 La1 N8 70.9(3) . . ?
O7 La1 N8 111.8(3) . . ?
O10 La1 N8 110.5(3) . . ?
O14 La1 N8 126.7(3) . . ?
O13 La1 N7 115.0(3) . . ?
O4 La1 N7 128.1(3) . . ?
O8 La1 N7 119.2(3) . . ?
O1 La1 N7 67.1(3) . . ?
O11 La1 N7 64.7(3) . . ?
O5 La1 N7 120.0(3) . . ?
O2 La1 N7 65.7(3) . . ?
O7 La1 N7 164.6(3) . . ?
O10 La1 N7 105.9(3) . . ?
O14 La1 N7 71.3(3) . . ?
N8 La1 N7 59.7(3) . . ?
N1 Ni1 N6 95.5(4) . . ?
N1 Ni1 N3 90.0(4) . . ?
N6 Ni1 N3 96.2(4) . . ?
N1 Ni1 N5 96.5(4) . . ?
N6 Ni1 N5 78.5(4) . . ?
N3 Ni1 N5 171.9(5) . . ?
N1 Ni1 N4 168.6(4) . . ?
N6 Ni1 N4 90.9(4) . . ?
N3 Ni1 N4 80.0(5) . . ?
N5 Ni1 N4 94.0(4) . . ?
N1 Ni1 N2 80.2(4) . . ?
N6 Ni1 N2 172.6(4) . . ?
N3 Ni1 N2 89.9(4) . . ?
N5 Ni1 N2 95.9(4) . . ?
N4 Ni1 N2 94.3(4) . . ?
N9 O1 La1 99.6(7) . . ?
N9 O2 La1 97.2(8) . . ?
N10 O4 La1 96.5(9) . . ?
N10 O5 La1 96.0(9) . . ?
N11 O7 La1 96.0(9) . . ?
N11 O8 La1 99.0(9) . . ?
N12 O10 La1 97.4(9) . . ?
N12 O11 La1 98.9(9) . . ?
N13 O13 La1 99.4(6) . . ?
N13 O14 La1 94.8(8) . . ?
C37 N7 C48 117.4(12) . . ?
C37 N7 La1 122.2(9) . . ?
C48 N7 La1 120.2(8) . . ?
C46 N8 C47 117.8(11) . . ?
C46 N8 La1 120.0(9) . . ?
C47 N8 La1 122.1(8) . . ?
O3 N9 O2 121.3(13) . . ?
O3 N9 O1 122.6(12) . . ?
O2 N9 O1 115.9(11) . . ?
O5 N10 O6 122.0(14) . . ?
O5 N10 O4 119.4(14) . . ?
O6 N10 O4 118.3(14) . . ?
O5 N10 La1 60.7(8) . . ?
O6 N10 La1 177.2(11) . . ?
O4 N10 La1 58.9(7) . . ?
O9 N11 O8 121.5(17) . . ?
O9 N11 O7 120.8(17) . . ?
O8 N11 O7 117.4(14) . . ?
O12 N12 O10 123.6(16) . . ?
O12 N12 O11 119.6(17) . . ?
O10 N12 O11 116.8(14) . . ?
O15 N13 O13 120.2(11) . . ?
O15 N13 O14 121.6(14) . . ?
O13 N13 O14 118.2(10) . . ?
C1 N1 C12 116.0(13) . . ?
C1 N1 Ni1 130.3(11) . . ?
C12 N1 Ni1 113.2(9) . . ?
C10 N2 C11 119.6(13) . . ?
C10 N2 Ni1 130.1(10) . . ?
C11 N2 Ni1 110.2(9) . . ?
C13 N3 C24 114.2(13) . . ?
C13 N3 Ni1 132.2(12) . . ?
C24 N3 Ni1 113.5(9) . . ?
C22 N4 C23 120.6(13) . . ?
C22 N4 Ni1 127.5(10) . . ?
C23 N4 Ni1 111.8(10) . . ?
C25 N5 C36 116.2(11) . . ?
C25 N5 Ni1 129.3(10) . . ?
C36 N5 Ni1 114.4(8) . . ?
C34 N6 C35 116.2(12) . . ?
C34 N6 Ni1 129.0(10) . . ?
C35 N6 Ni1 114.8(9) . . ?
N1 C1 C2 123.8(16) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C3 C2 C1 119.6(17) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 118.9(16) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 C12 116.9(16) . . ?
C3 C4 C5 121.8(17) . . ?
C12 C4 C5 121.2(16) . . ?
C6 C5 C4 119.5(18) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C5 C6 C7 124.6(18) . . ?
C5 C6 H6A 117.7 . . ?
C7 C6 H6A 117.7 . . ?
C8 C7 C11 119.6(15) . . ?
C8 C7 C6 126.1(16) . . ?
C11 C7 C6 114.3(14) . . ?
C9 C8 C7 119.8(16) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 119.1(16) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
N2 C10 C9 122.6(15) . . ?
N2 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
C12 C11 N2 118.2(13) . . ?
C12 C11 C7 122.6(14) . . ?
N2 C11 C7 119.2(13) . . ?
N1 C12 C4 124.6(14) . . ?
N1 C12 C11 117.7(14) . . ?
C4 C12 C11 117.6(15) . . ?
N3 C13 C14 126.2(17) . . ?
N3 C13 H13A 116.9 . . ?
C14 C13 H13A 116.9 . . ?
C15 C14 C13 120.9(16) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 116.9(17) . . ?
C14 C15 H15A 121.5 . . ?
C16 C15 H15A 121.5 . . ?
C17 C16 C15 124.0(16) . . ?
C17 C16 C24 119.1(16) . . ?
C15 C16 C24 116.9(17) . . ?
C18 C17 C16 122.9(18) . . ?
C18 C17 H17A 118.5 . . ?
C16 C17 H17A 118.5 . . ?
C17 C18 C19 119(2) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C23 C19 C20 117.9(17) . . ?
C23 C19 C18 120.1(17) . . ?
C20 C19 C18 121.8(19) . . ?
C19 C20 C21 118.9(17) . . ?
C19 C20 H20A 120.6 . . ?
C21 C20 H20A 120.6 . . ?
C22 C21 C20 118.5(16) . . ?
C22 C21 H21A 120.7 . . ?
C20 C21 H21A 120.8 . . ?
N4 C22 C21 121.8(15) . . ?
N4 C22 H22A 119.1 . . ?
C21 C22 H22A 119.1 . . ?
N4 C23 C19 122.2(15) . . ?
N4 C23 C24 118.2(14) . . ?
C19 C23 C24 119.6(15) . . ?
N3 C24 C23 116.5(12) . . ?
N3 C24 C16 124.8(15) . . ?
C23 C24 C16 118.7(15) . . ?
N5 C25 C26 123.2(14) . . ?
N5 C25 H25A 118.4 . . ?
C26 C25 H25A 118.4 . . ?
C27 C26 C25 118.8(13) . . ?
C27 C26 H26A 120.6 . . ?
C25 C26 H26A 120.6 . . ?
C26 C27 C28 119.8(14) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C36 C28 C27 118.3(15) . . ?
C36 C28 C29 118.4(13) . . ?
C27 C28 C29 123.1(13) . . ?
C30 C29 C28 120.3(12) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C31 122.2(14) . . ?
C29 C30 H30A 118.9 . . ?
C31 C30 H30A 118.9 . . ?
C35 C31 C32 119.3(14) . . ?
C35 C31 C30 117.8(13) . . ?
C32 C31 C30 122.9(14) . . ?
C33 C32 C31 117.6(14) . . ?
C33 C32 H32A 121.2 . . ?
C31 C32 H32A 121.2 . . ?
C32 C33 C34 119.4(13) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
N6 C34 C33 124.1(13) . . ?
N6 C34 H34A 117.9 . . ?
C33 C34 H34A 117.9 . . ?
N6 C35 C31 123.1(13) . . ?
N6 C35 C36 115.7(13) . . ?
C31 C35 C36 121.1(11) . . ?
C28 C36 N5 123.6(12) . . ?
C28 C36 C35 120.1(13) . . ?
N5 C36 C35 116.4(11) . . ?
N7 C37 C38 125.3(14) . . ?
N7 C37 H37A 117.3 . . ?
C38 C37 H37A 117.3 . . ?
C39 C38 C37 116.8(15) . . ?
C39 C38 H38A 121.6 . . ?
C37 C38 H38A 121.6 . . ?
C38 C39 C40 120.6(15) . . ?
C38 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
C39 C40 C48 117.6(14) . . ?
C39 C40 C41 122.2(14) . . ?
C48 C40 C41 120.2(13) . . ?
C42 C41 C40 119.3(15) . . ?
C42 C41 H41A 120.3 . . ?
C40 C41 H41A 120.3 . . ?
C41 C42 C43 121.8(15) . . ?
C41 C42 H42A 119.1 . . ?
C43 C42 H42A 119.1 . . ?
C42 C43 C47 121.4(14) . . ?
C42 C43 C44 122.3(14) . . ?
C47 C43 C44 116.2(13) . . ?
C45 C44 C43 119.4(13) . . ?
C45 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
C44 C45 C46 120.9(15) . . ?
C44 C45 H45A 119.5 . . ?
C46 C45 H45A 119.5 . . ?
N8 C46 C45 122.5(13) . . ?
N8 C46 H46A 118.8 . . ?
C45 C46 H46A 118.8 . . ?
N8 C47 C43 123.1(11) . . ?
N8 C47 C48 118.5(11) . . ?
C43 C47 C48 118.3(12) . . ?
N7 C48 C40 122.1(12) . . ?
N7 C48 C47 118.8(12) . . ?
C40 C48 C47 118.7(12) . . ?
N14 C49 C50 177(3) . . ?
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(3) . . ?
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 120(5) . . ?
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 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoDy_3MeCN_100K
_database_code_depnum_ccdc_archive 'CCDC 2295276'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2022-08-03T20:32:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, Dy N5 O15, 3(C2 H3 N)'
_chemical_formula_sum            'C42 H33 Co Dy N14 O15'
_chemical_formula_weight         1195.25
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.5969(5)
_cell_length_b                   17.4194(7)
_cell_length_c                   21.5508(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4728.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9077
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.53

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             2384
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.603   17.430   21.548   90.001   89.994   89.988
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.003
_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_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_T_max  0.7457

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_number            80282
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.208
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_coverage         0.815
_reflns_number_total             11731
_reflns_number_gt                10400
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11731
_refine_ls_number_parameters     653
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.090(11)
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.108

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Dy1 Dy -0.11831(2) 0.52583(2) 0.23106(2) 0.01709(7) Uani 1 1 d . . . . .
Co1 Co 0.25429(6) 0.47635(5) -0.02234(3) 0.01519(15) Uani 1 1 d . . . . .
O1 O -0.2875(3) 0.5922(2) 0.2226(2) 0.0227(10) Uani 1 1 d . . . . .
O2 O -0.1562(3) 0.6588(3) 0.2574(2) 0.0258(10) Uani 1 1 d . . . . .
O3 O -0.3165(4) 0.7065(3) 0.2604(3) 0.0384(13) Uani 1 1 d . . . . .
O4 O 0.0444(3) 0.6034(3) 0.2331(2) 0.0253(9) Uani 1 1 d . . . . .
O5 O 0.0582(4) 0.4834(3) 0.2094(2) 0.0298(11) Uani 1 1 d . . . . .
O6 O 0.2013(3) 0.5508(3) 0.2310(3) 0.0420(13) Uani 1 1 d . . . . .
O7 O -0.2708(3) 0.4336(3) 0.2302(3) 0.0291(10) Uani 1 1 d . . . . .
O8 O -0.1156(4) 0.3898(2) 0.2547(2) 0.0278(10) Uani 1 1 d . . . . .
O9 O -0.2539(4) 0.3146(3) 0.2600(2) 0.0361(12) Uani 1 1 d . . . . .
O10 O -0.1346(5) 0.4661(3) 0.1293(2) 0.0410(14) Uani 1 1 d . . . . .
O11 O -0.1095(4) 0.5879(3) 0.12896(19) 0.0283(10) Uani 1 1 d . . . . .
O12 O -0.1159(4) 0.5254(3) 0.04141(18) 0.0395(12) Uani 1 1 d . . . . .
O13 O -0.0315(3) 0.5178(3) 0.33176(19) 0.0266(10) Uani 1 1 d . . . . .
O14 O -0.2013(3) 0.5230(4) 0.33414(19) 0.0330(11) Uani 1 1 d . . . . .
O15 O -0.1123(5) 0.5130(3) 0.42083(19) 0.0386(13) Uani 1 1 d . . . . .
N1 N -0.2559(4) 0.6544(3) 0.2473(2) 0.0228(12) Uani 1 1 d . . . . .
N2 N 0.1049(4) 0.5464(3) 0.2246(2) 0.0261(11) Uani 1 1 d . . . . .
N3 N -0.2150(4) 0.3778(3) 0.2484(2) 0.0227(11) Uani 1 1 d . . . . .
N4 N -0.1198(4) 0.5269(4) 0.0979(2) 0.0251(10) Uani 1 1 d . . . . .
N5 N -0.1145(4) 0.5182(3) 0.3640(2) 0.0232(11) Uani 1 1 d . . . . .
N6 N 0.2134(4) 0.5696(3) 0.0369(2) 0.0176(10) Uani 1 1 d . . . . .
N7 N 0.3922(4) 0.4861(3) 0.0341(2) 0.0169(10) Uani 1 1 d . . . . .
N8 N 0.3019(4) 0.3730(3) -0.0690(2) 0.0161(10) Uani 1 1 d . . . . .
N9 N 0.1980(4) 0.3893(3) 0.0393(2) 0.0170(10) Uani 1 1 d . . . . .
N10 N 0.3019(4) 0.5554(3) -0.0923(2) 0.0157(10) Uani 1 1 d . . . . .
N11 N 0.1174(4) 0.4791(3) -0.0808(2) 0.0169(9) Uani 1 1 d . . . . .
C1 C 0.1238(5) 0.6104(3) 0.0378(3) 0.0211(12) Uani 1 1 d . . . . .
H1A H 0.069927 0.598726 0.008383 0.025 Uiso 1 1 calc R U . . .
C2 C 0.1061(5) 0.6696(4) 0.0804(3) 0.0248(13) Uani 1 1 d . . . . .
H2A H 0.040844 0.696946 0.080074 0.03 Uiso 1 1 calc R U . . .
C3 C 0.1834(5) 0.6881(4) 0.1228(3) 0.0227(14) Uani 1 1 d . . . . .
H3A H 0.171852 0.728023 0.152041 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2796(5) 0.6475(3) 0.1226(3) 0.0198(12) Uani 1 1 d . . . . .
C5 C 0.3635(5) 0.6619(4) 0.1652(3) 0.0227(13) Uani 1 1 d . . . . .
H5A H 0.356814 0.702356 0.194501 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4532(5) 0.6184(4) 0.1647(3) 0.0242(14) Uani 1 1 d . . . . .
H6A H 0.508005 0.628665 0.193801 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4662(5) 0.5575(4) 0.1210(3) 0.0200(13) Uani 1 1 d . . . . .
C8 C 0.5571(5) 0.5100(4) 0.1189(3) 0.0249(15) Uani 1 1 d . . . . .
H8A H 0.614 0.517865 0.147198 0.03 Uiso 1 1 calc R U . . .
C9 C 0.5623(5) 0.4522(4) 0.0755(3) 0.0242(14) Uani 1 1 d . . . . .
H9A H 0.622111 0.419092 0.074077 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4788(5) 0.4426(4) 0.0334(3) 0.0210(13) Uani 1 1 d . . . . .
H10A H 0.484303 0.403319 0.003033 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3853(5) 0.5425(3) 0.0775(2) 0.0163(11) Uani 1 1 d . . . . .
C12 C 0.2904(4) 0.5875(3) 0.0785(2) 0.0155(11) Uani 1 1 d . . . . .
C13 C 0.3480(5) 0.3658(4) -0.1245(3) 0.0191(12) Uani 1 1 d . . . . .
H13A H 0.362083 0.41085 -0.148007 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3764(6) 0.2945(4) -0.1493(3) 0.0253(13) Uani 1 1 d . . . . .
H14A H 0.408629 0.291268 -0.189071 0.03 Uiso 1 1 calc R U . . .
C15 C 0.3569(5) 0.2293(4) -0.1155(3) 0.0228(13) Uani 1 1 d . . . . .
H15A H 0.376356 0.180459 -0.131506 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3080(5) 0.2349(3) -0.0567(3) 0.0189(12) Uani 1 1 d . . . . .
C17 C 0.2842(5) 0.1698(4) -0.0189(3) 0.0221(13) Uani 1 1 d . . . . .
H17A H 0.304455 0.120048 -0.032591 0.027 Uiso 1 1 calc R U . . .
C18 C 0.2334(5) 0.1776(4) 0.0362(3) 0.0231(13) Uani 1 1 d . . . . .
H18A H 0.218605 0.133527 0.060638 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2016(5) 0.2525(4) 0.0577(3) 0.0203(12) Uani 1 1 d . . . . .
C20 C 0.1468(5) 0.2635(4) 0.1138(3) 0.0241(14) Uani 1 1 d . . . . .
H20A H 0.129676 0.221051 0.139588 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1184(6) 0.3367(4) 0.1309(3) 0.0262(13) Uani 1 1 d . . . . .
H21A H 0.080344 0.345324 0.168273 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1462(5) 0.3987(4) 0.0925(3) 0.0228(14) Uani 1 1 d . . . . .
H22A H 0.127259 0.449199 0.105056 0.027 Uiso 1 1 calc R U . . .
C23 C 0.2259(5) 0.3172(3) 0.0224(3) 0.0168(12) Uani 1 1 d . . . . .
C24 C 0.2806(5) 0.3080(3) -0.0360(3) 0.0151(11) Uani 1 1 d . . . . .
C25 C 0.3907(5) 0.5957(3) -0.0954(3) 0.0206(12) Uani 1 1 d . . . . .
H25A H 0.442036 0.589797 -0.063435 0.025 Uiso 1 1 calc R U . . .
C26 C 0.4119(5) 0.6471(4) -0.1441(3) 0.0240(14) Uani 1 1 d . . . . .
H26A H 0.47507 0.676897 -0.143744 0.029 Uiso 1 1 calc R U . . .
C27 C 0.3419(5) 0.6542(4) -0.1918(3) 0.0234(13) Uani 1 1 d . . . . .
H27A H 0.356777 0.687534 -0.2256 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2468(5) 0.6111(3) -0.1905(3) 0.0215(13) Uani 1 1 d . . . . .
C29 C 0.1678(6) 0.6144(4) -0.2383(3) 0.0282(14) Uani 1 1 d . . . . .
H29A H 0.179483 0.645838 -0.273625 0.034 Uiso 1 1 calc R U . . .
C30 C 0.0764(5) 0.5732(4) -0.2338(3) 0.0277(13) Uani 1 1 d . . . . .
H30A H 0.025397 0.576229 -0.266141 0.033 Uiso 1 1 calc R U . . .
C31 C 0.0557(5) 0.5255(4) -0.1810(3) 0.0235(12) Uani 1 1 d . . . . .
C32 C -0.0391(5) 0.4845(5) -0.1721(3) 0.0320(16) Uani 1 1 d . . . . .
H32A H -0.093096 0.485888 -0.202828 0.038 Uiso 1 1 calc R U . . .
C33 C -0.0535(5) 0.4428(4) -0.1194(3) 0.0280(15) Uani 1 1 d . . . . .
H33A H -0.117435 0.414935 -0.113197 0.034 Uiso 1 1 calc R U . . .
C34 C 0.0269(5) 0.4413(4) -0.0741(3) 0.0227(13) Uani 1 1 d . . . . .
H34A H 0.015903 0.412189 -0.037354 0.027 Uiso 1 1 calc R U . . .
C35 C 0.1323(4) 0.5206(4) -0.1334(2) 0.0185(11) Uani 1 1 d . . . . .
C36 C 0.2294(5) 0.5630(3) -0.1393(3) 0.0173(12) Uani 1 1 d . . . . .
N12 N 0.5007(6) 0.2561(4) 0.0563(3) 0.0438(16) Uani 1 1 d . . . . .
C37 C 0.5274(6) 0.2493(5) 0.1063(4) 0.0373(18) Uani 1 1 d . . . . .
C38 C 0.5623(7) 0.2394(6) 0.1702(4) 0.055(3) Uani 1 1 d . . . . .
H38A H 0.595492 0.286939 0.18483 0.082 Uiso 1 1 calc R U . . .
H38B H 0.613847 0.197355 0.172341 0.082 Uiso 1 1 calc R U . . .
H38C H 0.500991 0.227234 0.196413 0.082 Uiso 1 1 calc R U . . .
N13 N 0.0665(11) 0.8357(9) -0.0030(7) 0.055(4) Uiso 0.63 1 d D . P A 1
C39 C 0.1198(11) 0.8089(8) -0.0409(6) 0.036(3) Uiso 0.63 1 d D . P A 1
C40 C 0.1963(12) 0.7786(10) -0.0861(7) 0.053(4) Uiso 0.63 1 d D . P A 1
H40A H 0.237638 0.737226 -0.066989 0.079 Uiso 0.63 1 calc R U P A 1
H40B H 0.244257 0.819793 -0.099321 0.079 Uiso 0.63 1 calc R U P A 1
H40C H 0.158121 0.75853 -0.122283 0.079 Uiso 0.63 1 calc R U P A 1
N14 N -0.0168(10) 0.6686(8) -0.0893(6) 0.058(3) Uiso 0.63 1 d D . P B 1
C41 C -0.0981(10) 0.6504(8) -0.0850(6) 0.041(3) Uiso 0.63 1 d D . P B 1
C42 C -0.2059(11) 0.6213(10) -0.0830(8) 0.053(4) Uiso 0.63 1 d D . P B 1
H42A H -0.25125 0.657793 -0.060788 0.079 Uiso 0.63 1 calc R U P B 1
H42B H -0.206768 0.571741 -0.061417 0.079 Uiso 0.63 1 calc R U P B 1
H42C H -0.232399 0.61457 -0.125381 0.079 Uiso 0.63 1 calc R U P B 1
N132 N 0.097(3) 0.845(2) 0.0075(16) 0.099(5) Uiso 0.37 1 d D U P C 2
C392 C 0.147(4) 0.814(3) -0.0318(19) 0.099(5) Uiso 0.37 1 d D U P C 2
C402 C 0.159(4) 0.765(3) -0.0882(18) 0.099(5) Uiso 0.37 1 d D U P C 2
H40D H 0.216568 0.728015 -0.081577 0.148 Uiso 0.37 1 calc R U P C 2
H40E H 0.175997 0.797529 -0.123942 0.148 Uiso 0.37 1 calc R U P C 2
H40F H 0.092671 0.737277 -0.09619 0.148 Uiso 0.37 1 calc R U P C 2
N142 N -0.094(2) 0.7467(18) -0.0090(15) 0.099(5) Uiso 0.37 1 d D U P D 2
C412 C -0.122(4) 0.696(2) -0.0405(16) 0.099(5) Uiso 0.37 1 d D U P D 2
C422 C -0.154(4) 0.638(2) -0.0802(19) 0.099(5) Uiso 0.37 1 d D U P D 2
H42D H -0.224032 0.650254 -0.097034 0.148 Uiso 0.37 1 calc R U P D 2
H42E H -0.156858 0.589665 -0.057358 0.148 Uiso 0.37 1 calc R U P D 2
H42F H -0.102591 0.633732 -0.114274 0.148 Uiso 0.37 1 calc R U P D 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Dy1 O5 2.389(4) . ?
Dy1 O8 2.425(4) . ?
Dy1 O1 2.432(4) . ?
Dy1 O2 2.433(4) . ?
Dy1 O13 2.434(4) . ?
Dy1 O10 2.436(4) . ?
Dy1 O11 2.454(4) . ?
Dy1 O4 2.455(4) . ?
Dy1 O14 2.455(4) . ?
Dy1 O7 2.505(4) . ?
Dy1 N2 2.838(5) . ?
Dy1 N1 2.854(5) . ?
Co1 N10 2.128(5) . ?
Co1 N7 2.128(5) . ?
Co1 N6 2.130(5) . ?
Co1 N11 2.137(5) . ?
Co1 N9 2.137(5) . ?
Co1 N8 2.147(5) . ?
O1 N1 1.271(6) . ?
O2 N1 1.277(7) . ?
O3 N1 1.219(6) . ?
O4 N2 1.264(7) . ?
O5 N2 1.287(7) . ?
O6 N2 1.225(7) . ?
O7 N3 1.263(7) . ?
O8 N3 1.276(7) . ?
O9 N3 1.230(7) . ?
O10 N4 1.271(7) . ?
O11 N4 1.263(7) . ?
O12 N4 1.218(6) . ?
O13 N5 1.256(7) . ?
O14 N5 1.272(7) . ?
O15 N5 1.227(6) . ?
N6 C1 1.334(8) . ?
N6 C12 1.357(7) . ?
N7 C10 1.328(8) . ?
N7 C11 1.358(7) . ?
N8 C13 1.336(7) . ?
N8 C24 1.363(7) . ?
N9 C22 1.331(8) . ?
N9 C23 1.354(7) . ?
N10 C25 1.323(8) . ?
N10 C36 1.370(7) . ?
N11 C34 1.324(8) . ?
N11 C35 1.357(7) . ?
C1 C2 1.400(9) . ?
C1 H1A 0.95 . ?
C2 C3 1.374(9) . ?
C2 H2A 0.95 . ?
C3 C4 1.402(9) . ?
C3 H3A 0.95 . ?
C4 C12 1.420(8) . ?
C4 C5 1.422(8) . ?
C5 C6 1.360(9) . ?
C5 H5A 0.95 . ?
C6 C7 1.426(9) . ?
C6 H6A 0.95 . ?
C7 C11 1.410(8) . ?
C7 C8 1.414(9) . ?
C8 C9 1.376(9) . ?
C8 H8A 0.95 . ?
C9 C10 1.398(9) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.430(8) . ?
C13 C14 1.399(8) . ?
C13 H13A 0.95 . ?
C14 C15 1.373(9) . ?
C14 H14A 0.95 . ?
C15 C16 1.412(9) . ?
C15 H15A 0.95 . ?
C16 C24 1.393(8) . ?
C16 C17 1.429(9) . ?
C17 C18 1.355(9) . ?
C17 H17A 0.95 . ?
C18 C19 1.442(9) . ?
C18 H18A 0.95 . ?
C19 C23 1.394(8) . ?
C19 C20 1.405(9) . ?
C20 C21 1.374(9) . ?
C20 H20A 0.95 . ?
C21 C22 1.404(9) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.445(8) . ?
C25 C26 1.406(9) . ?
C25 H25A 0.95 . ?
C26 C27 1.360(9) . ?
C26 H26A 0.95 . ?
C27 C28 1.414(9) . ?
C27 H27A 0.95 . ?
C28 C36 1.404(8) . ?
C28 C29 1.432(9) . ?
C29 C30 1.360(9) . ?
C29 H29A 0.95 . ?
C30 C31 1.432(9) . ?
C30 H30A 0.95 . ?
C31 C32 1.404(9) . ?
C31 C35 1.411(7) . ?
C32 C33 1.360(10) . ?
C32 H32A 0.95 . ?
C33 C34 1.407(9) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.435(8) . ?
N12 C37 1.137(10) . ?
C37 C38 1.455(12) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
N13 C39 1.154(14) . ?
C39 C40 1.470(16) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
N14 C41 1.076(14) . ?
C41 C42 1.450(16) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
N132 C392 1.18(2) . ?
C392 C402 1.49(2) . ?
C402 H40D 0.98 . ?
C402 H40E 0.98 . ?
C402 H40F 0.98 . ?
N142 C412 1.16(2) . ?
C412 C422 1.38(2) . ?
C422 H42D 0.98 . ?
C422 H42E 0.98 . ?
C422 H42F 0.98 . ?

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
O5 Dy1 O8 74.06(17) . . ?
O5 Dy1 O1 161.49(16) . . ?
O8 Dy1 O1 119.53(15) . . ?
O5 Dy1 O2 121.52(16) . . ?
O8 Dy1 O2 152.23(15) . . ?
O1 Dy1 O2 52.60(14) . . ?
O5 Dy1 O13 74.83(15) . . ?
O8 Dy1 O13 75.55(16) . . ?
O1 Dy1 O13 119.18(15) . . ?
O2 Dy1 O13 86.24(16) . . ?
O5 Dy1 O10 76.72(19) . . ?
O8 Dy1 O10 76.85(15) . . ?
O1 Dy1 O10 93.56(18) . . ?
O2 Dy1 O10 126.91(16) . . ?
O13 Dy1 O10 144.68(18) . . ?
O5 Dy1 O11 85.36(17) . . ?
O8 Dy1 O11 128.17(14) . . ?
O1 Dy1 O11 76.30(17) . . ?
O2 Dy1 O11 78.40(15) . . ?
O13 Dy1 O11 143.55(16) . . ?
O10 Dy1 O11 52.03(14) . . ?
O5 Dy1 O4 52.89(16) . . ?
O8 Dy1 O4 121.48(15) . . ?
O1 Dy1 O4 118.14(14) . . ?
O2 Dy1 O4 68.63(14) . . ?
O13 Dy1 O4 68.92(16) . . ?
O10 Dy1 O4 108.75(18) . . ?
O11 Dy1 O4 74.71(17) . . ?
O5 Dy1 O14 124.53(15) . . ?
O8 Dy1 O14 78.28(18) . . ?
O1 Dy1 O14 72.77(16) . . ?
O2 Dy1 O14 73.99(19) . . ?
O13 Dy1 O14 51.94(13) . . ?
O10 Dy1 O14 140.36(19) . . ?
O11 Dy1 O14 147.05(17) . . ?
O4 Dy1 O14 110.49(17) . . ?
O5 Dy1 O7 120.94(16) . . ?
O8 Dy1 O7 52.08(15) . . ?
O1 Dy1 O7 68.40(15) . . ?
O2 Dy1 O7 117.53(15) . . ?
O13 Dy1 O7 108.36(16) . . ?
O10 Dy1 O7 69.78(18) . . ?
O11 Dy1 O7 108.06(17) . . ?
O4 Dy1 O7 173.46(14) . . ?
O14 Dy1 O7 70.60(18) . . ?
O5 Dy1 N2 26.79(16) . . ?
O8 Dy1 N2 96.87(16) . . ?
O1 Dy1 N2 143.60(15) . . ?
O2 Dy1 N2 94.91(15) . . ?
O13 Dy1 N2 66.77(14) . . ?
O10 Dy1 N2 95.36(18) . . ?
O11 Dy1 N2 81.72(16) . . ?
O4 Dy1 N2 26.39(15) . . ?
O14 Dy1 N2 117.93(14) . . ?
O7 Dy1 N2 147.21(15) . . ?
O5 Dy1 N1 146.30(17) . . ?
O8 Dy1 N1 138.62(16) . . ?
O1 Dy1 N1 26.30(14) . . ?
O2 Dy1 N1 26.46(14) . . ?
O13 Dy1 N1 102.05(16) . . ?
O10 Dy1 N1 113.22(17) . . ?
O11 Dy1 N1 77.96(16) . . ?
O4 Dy1 N1 94.19(15) . . ?
O14 Dy1 N1 69.29(17) . . ?
O7 Dy1 N1 92.21(15) . . ?
N2 Dy1 N1 120.58(16) . . ?
N10 Co1 N7 97.10(18) . . ?
N10 Co1 N6 89.95(19) . . ?
N7 Co1 N6 78.09(18) . . ?
N10 Co1 N11 78.17(18) . . ?
N7 Co1 N11 174.02(19) . . ?
N6 Co1 N11 98.11(19) . . ?
N10 Co1 N9 173.23(19) . . ?
N7 Co1 N9 88.38(18) . . ?
N6 Co1 N9 95.09(18) . . ?
N11 Co1 N9 96.61(19) . . ?
N10 Co1 N8 97.58(19) . . ?
N7 Co1 N8 96.12(18) . . ?
N6 Co1 N8 171.06(19) . . ?
N11 Co1 N8 88.18(19) . . ?
N9 Co1 N8 77.80(18) . . ?
N1 O1 Dy1 95.7(3) . . ?
N1 O2 Dy1 95.5(3) . . ?
N2 O4 Dy1 93.9(3) . . ?
N2 O5 Dy1 96.4(3) . . ?
N3 O7 Dy1 93.7(3) . . ?
N3 O8 Dy1 97.1(3) . . ?
N4 O10 Dy1 96.4(3) . . ?
N4 O11 Dy1 95.8(3) . . ?
N5 O13 Dy1 96.9(3) . . ?
N5 O14 Dy1 95.4(3) . . ?
O3 N1 O1 122.4(5) . . ?
O3 N1 O2 122.1(5) . . ?
O1 N1 O2 115.5(5) . . ?
O3 N1 Dy1 173.2(5) . . ?
O1 N1 Dy1 58.0(3) . . ?
O2 N1 Dy1 58.1(3) . . ?
O6 N2 O4 122.1(6) . . ?
O6 N2 O5 122.4(6) . . ?
O4 N2 O5 115.5(5) . . ?
O6 N2 Dy1 170.1(4) . . ?
O4 N2 Dy1 59.7(3) . . ?
O5 N2 Dy1 56.8(3) . . ?
O9 N3 O7 122.0(6) . . ?
O9 N3 O8 121.0(5) . . ?
O7 N3 O8 117.0(5) . . ?
O9 N3 Dy1 175.6(4) . . ?
O7 N3 Dy1 60.3(3) . . ?
O8 N3 Dy1 56.8(3) . . ?
O12 N4 O11 123.0(6) . . ?
O12 N4 O10 121.4(6) . . ?
O11 N4 O10 115.6(4) . . ?
O12 N4 Dy1 176.9(5) . . ?
O11 N4 Dy1 58.3(3) . . ?
O10 N4 Dy1 57.5(3) . . ?
O15 N5 O13 122.2(6) . . ?
O15 N5 O14 122.0(6) . . ?
O13 N5 O14 115.8(4) . . ?
O15 N5 Dy1 178.4(4) . . ?
O13 N5 Dy1 57.4(3) . . ?
O14 N5 Dy1 58.4(3) . . ?
C1 N6 C12 118.3(5) . . ?
C1 N6 Co1 128.3(4) . . ?
C12 N6 Co1 113.5(4) . . ?
C10 N7 C11 118.2(5) . . ?
C10 N7 Co1 128.2(4) . . ?
C11 N7 Co1 113.5(4) . . ?
C13 N8 C24 118.3(5) . . ?
C13 N8 Co1 128.3(4) . . ?
C24 N8 Co1 113.4(4) . . ?
C22 N9 C23 118.3(5) . . ?
C22 N9 Co1 127.7(4) . . ?
C23 N9 Co1 113.9(4) . . ?
C25 N10 C36 118.4(5) . . ?
C25 N10 Co1 128.1(4) . . ?
C36 N10 Co1 113.5(4) . . ?
C34 N11 C35 118.4(5) . . ?
C34 N11 Co1 128.2(4) . . ?
C35 N11 Co1 113.2(4) . . ?
N6 C1 C2 122.4(6) . . ?
N6 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 119.8(6) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 119.6(6) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C12 117.1(6) . . ?
C3 C4 C5 123.5(6) . . ?
C12 C4 C5 119.4(6) . . ?
C6 C5 C4 120.9(6) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 121.0(6) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C11 C7 C8 117.1(5) . . ?
C11 C7 C6 119.6(6) . . ?
C8 C7 C6 123.3(6) . . ?
C9 C8 C7 119.2(6) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
N7 C10 C9 122.8(6) . . ?
N7 C10 H10A 118.6 . . ?
C9 C10 H10A 118.6 . . ?
N7 C11 C7 123.1(6) . . ?
N7 C11 C12 117.4(5) . . ?
C7 C11 C12 119.4(5) . . ?
N6 C12 C4 122.9(5) . . ?
N6 C12 C11 117.5(5) . . ?
C4 C12 C11 119.6(5) . . ?
N8 C13 C14 122.4(6) . . ?
N8 C13 H13A 118.8 . . ?
C14 C13 H13A 118.8 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C24 C16 C15 117.3(6) . . ?
C24 C16 C17 119.5(6) . . ?
C15 C16 C17 123.2(6) . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 120.3(6) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C23 C19 C20 117.8(6) . . ?
C23 C19 C18 119.7(6) . . ?
C20 C19 C18 122.5(6) . . ?
C21 C20 C19 119.0(6) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
C20 C21 C22 119.5(6) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
N9 C22 C21 122.3(6) . . ?
N9 C22 H22A 118.8 . . ?
C21 C22 H22A 118.8 . . ?
N9 C23 C19 123.1(5) . . ?
N9 C23 C24 117.4(5) . . ?
C19 C23 C24 119.4(5) . . ?
N8 C24 C16 123.0(5) . . ?
N8 C24 C23 117.2(5) . . ?
C16 C24 C23 119.9(5) . . ?
N10 C25 C26 122.4(6) . . ?
N10 C25 H25A 118.8 . . ?
C26 C25 H25A 118.8 . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 H26A 120 . . ?
C25 C26 H26A 120 . . ?
C26 C27 C28 119.1(6) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
C36 C28 C27 117.7(6) . . ?
C36 C28 C29 118.7(6) . . ?
C27 C28 C29 123.6(6) . . ?
C30 C29 C28 121.1(6) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C29 C30 C31 121.1(6) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C32 C31 C35 116.8(6) . . ?
C32 C31 C30 124.0(5) . . ?
C35 C31 C30 119.2(6) . . ?
C33 C32 C31 120.0(6) . . ?
C33 C32 H32A 120 . . ?
C31 C32 H32A 120 . . ?
C32 C33 C34 119.6(6) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
N11 C34 C33 122.3(6) . . ?
N11 C34 H34A 118.9 . . ?
C33 C34 H34A 118.9 . . ?
N11 C35 C31 123.0(5) . . ?
N11 C35 C36 117.7(5) . . ?
C31 C35 C36 119.2(5) . . ?
N10 C36 C28 122.4(6) . . ?
N10 C36 C35 117.0(5) . . ?
C28 C36 C35 120.7(5) . . ?
N12 C37 C38 179.1(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N13 C39 C40 174.4(15) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N14 C41 C42 175.3(16) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N132 C392 C402 154(5) . . ?
C392 C402 H40D 109.5 . . ?
C392 C402 H40E 109.5 . . ?
H40D C402 H40E 109.5 . . ?
C392 C402 H40F 109.5 . . ?
H40D C402 H40F 109.5 . . ?
H40E C402 H40F 109.5 . . ?
N142 C412 C422 178(5) . . ?
C412 C422 H42D 109.5 . . ?
C412 C422 H42E 109.5 . . ?
H42D C422 H42E 109.5 . . ?
C412 C422 H42F 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C13 H13A O13 0.95 2.51 3.215(8) 131.3 2_564 yes
C14 H14A O4 0.95 2.56 3.253(8) 130.4 2_564 yes
C21 H21A O5 0.95 2.58 3.157(8) 119.5 . yes
C22 H22A O5 0.95 2.48 3.122(7) 124.5 . yes
C25 H25A N13 0.95 2.49 3.291(15) 142.1 4_565 yes
C25 H25A N132 0.95 2.57 3.38(4) 144.2 4_565 yes








####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoNdPhen_3MeCN_296K
_database_code_depnum_ccdc_archive 'CCDC 2295294'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2023-01-25T13:28:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, C12 H8 N7 Nd O15, 3(C2 H3 N)'
_chemical_formula_sum            'C216 H164 Co4 N64 Nd4 O60'
_chemical_formula_weight         5428.78
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.5118(16)
_cell_length_b                   20.320(3)
_cell_length_c                   22.341(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5680.0(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.1

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             2736
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.501   20.273   22.330   90.006   89.990   90.007
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.279
_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_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_T_max  0.7457
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.822

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_number            109150
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_coverage         0.812
_reflns_number_total             13900
_reflns_number_gt                12653
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0400P)²+20.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13900
_refine_ls_number_parameters     787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_restrained_S_all      0.95
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_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_diff_density_max         1.02
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.089

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoLaPhen_3MeCN_350K
_database_code_depnum_ccdc_archive 'CCDC 2295295'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2022-03-10T11:14:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, C12 H8 La N7 O15, 3(C2 H3 N)'
_chemical_formula_sum            'C54 H41 Co La N16 O15'
_chemical_formula_weight         1351.87
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.5614(18)
_cell_length_b                   20.372(3)
_cell_length_c                   22.451(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5745.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    350(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      25.91

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             2724
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.575   20.342   22.438   90.023   90.075   90.002
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.104
_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_absorpt_correction_T_min  0.5958
_exptl_absorpt_correction_T_max  0.7454
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.809

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      350(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.09
_diffrn_reflns_number            45248
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.071
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_coverage         0.815
_reflns_number_total             11750
_reflns_number_gt                8515
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1200P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11750
_refine_ls_number_parameters     788
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0972
_refine_ls_wR_factor_ref         0.272
_refine_ls_wR_factor_gt          0.2523
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.201
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_diff_density_max         3.596
_refine_diff_density_min         -1.41
_refine_diff_density_rms         0.187

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
La La -0.2871 2.4523 '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_
_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
La1 La 0.62178(8) 0.55566(5) 0.51995(5) 0.0467(3) Uani 1 1 d . . . . .
Co1 Co 0.2482(2) 0.47880(12) 0.25345(12) 0.0482(6) Uani 1 1 d . . . . .
O1 O 0.5423(10) 0.5421(6) 0.4116(6) 0.055(3) Uani 1 1 d . . . . .
O2 O 0.6897(11) 0.5951(9) 0.4120(7) 0.069(4) Uani 1 1 d . . . . .
O3 O 0.6053(16) 0.5795(9) 0.3277(7) 0.089(6) Uani 1 1 d . . . . .
O4 O 0.5284(12) 0.6636(7) 0.4811(9) 0.074(4) Uani 1 1 d . . . . .
O5 O 0.6781(19) 0.6796(7) 0.5144(7) 0.083(5) Uani 1 1 d . . . . .
O6 O 0.5948(18) 0.7636(9) 0.4843(11) 0.115(7) Uani 1 1 d . U . . .
O7 O 0.5488(13) 0.6343(8) 0.6077(8) 0.075(4) Uani 1 1 d . . . . .
O8 O 0.7065(13) 0.5960(9) 0.6220(8) 0.076(5) Uani 1 1 d . . . . .
O9 O 0.645(3) 0.6631(13) 0.6856(10) 0.143(10) Uani 1 1 d . . . . .
O10 O 0.5447(13) 0.4979(8) 0.6190(8) 0.070(4) Uani 1 1 d . . . . .
O11 O 0.6888(13) 0.4531(8) 0.5819(7) 0.069(4) Uani 1 1 d . . . . .
O12 O 0.610(2) 0.4054(12) 0.6572(10) 0.121(8) Uani 1 1 d . . . . .
O13 O 0.4137(10) 0.5481(8) 0.5213(7) 0.064(3) Uani 1 1 d . . . . .
O14 O 0.4846(11) 0.4550(8) 0.5020(7) 0.070(4) Uani 1 1 d . . . . .
O15 O 0.3135(11) 0.4668(9) 0.5012(10) 0.096(6) Uani 1 1 d . . . . .
N7 N 0.7233(13) 0.4610(7) 0.4546(8) 0.052(4) Uani 1 1 d . . . . .
N8 N 0.8395(10) 0.5521(8) 0.5169(7) 0.052(3) Uani 1 1 d . . . . .
N9 N 0.6131(16) 0.5726(9) 0.3813(8) 0.066(5) Uani 1 1 d . . . . .
N10 N 0.6062(14) 0.6984(10) 0.4957(9) 0.064(5) Uani 1 1 d . U . . .
N11 N 0.6360(18) 0.6351(10) 0.6375(9) 0.073(5) Uani 1 1 d . . . . .
N12 N 0.614(2) 0.4523(11) 0.6219(8) 0.077(6) Uani 1 1 d . . . . .
N13 N 0.4011(13) 0.4894(10) 0.5078(7) 0.062(4) Uani 1 1 d . . . . .
N1 N 0.2796(15) 0.3983(8) 0.3091(7) 0.057(4) Uani 1 1 d . . . . .
N2 N 0.2306(13) 0.3976(8) 0.1927(8) 0.055(4) Uani 1 1 d . . . . .
N3 N 0.4139(12) 0.4858(9) 0.2295(8) 0.058(4) Uani 1 1 d . . . . .
N4 N 0.2467(15) 0.5513(10) 0.1843(7) 0.064(4) Uani 1 1 d . . . . .
N5 N 0.0827(11) 0.4866(7) 0.2753(7) 0.044(3) Uani 1 1 d . . . . .
N6 N 0.2483(11) 0.5517(9) 0.3226(7) 0.053(3) Uani 1 1 d . . . . .
C1 C 0.3116(19) 0.4011(14) 0.3676(10) 0.071(6) Uani 1 1 d . . . . .
H1A H 0.310039 0.440875 0.387913 0.085 Uiso 1 1 calc R U . . .
C2 C 0.346(3) 0.3443(14) 0.3965(12) 0.094(10) Uani 1 1 d . . . . .
H2A H 0.366008 0.345595 0.436468 0.113 Uiso 1 1 calc R U . . .
C3 C 0.351(3) 0.2861(16) 0.3650(13) 0.106(11) Uani 1 1 d . . . . .
H3A H 0.376435 0.248623 0.384084 0.127 Uiso 1 1 calc R U . . .
C4 C 0.321(2) 0.2818(12) 0.3081(13) 0.080(7) Uani 1 1 d . . . . .
C5 C 0.321(3) 0.2227(11) 0.2723(15) 0.103(11) Uani 1 1 d . . . . .
H5A H 0.338018 0.183296 0.290906 0.123 Uiso 1 1 calc R U . . .
C6 C 0.296(3) 0.2210(13) 0.2120(17) 0.113(12) Uani 1 1 d . . . . .
H6A H 0.302286 0.182669 0.189763 0.136 Uiso 1 1 calc R U . . .
C7 C 0.262(2) 0.2800(11) 0.1862(10) 0.067(6) Uani 1 1 d . . . . .
C8 C 0.231(2) 0.2851(12) 0.1240(11) 0.077(7) Uani 1 1 d . . . . .
H8A H 0.232599 0.247719 0.100199 0.092 Uiso 1 1 calc R U . . .
C9 C 0.201(2) 0.3424(14) 0.1003(10) 0.079(7) Uani 1 1 d . . . . .
H9A H 0.179552 0.344276 0.060704 0.095 Uiso 1 1 calc R U . . .
C10 C 0.2028(19) 0.3986(12) 0.1341(10) 0.068(6) Uani 1 1 d . . . . .
H10A H 0.18426 0.438337 0.116513 0.081 Uiso 1 1 calc R U . . .
C11 C 0.2631(19) 0.3401(10) 0.2194(12) 0.068(6) Uani 1 1 d . . . . .
C12 C 0.2901(17) 0.3405(10) 0.2771(9) 0.057(5) Uani 1 1 d . . . . .
C13 C 0.4977(18) 0.4528(14) 0.2499(16) 0.094(9) Uani 1 1 d . . . . .
H13A H 0.485921 0.422767 0.280337 0.112 Uiso 1 1 calc R U . . .
C14 C 0.6003(17) 0.4596(17) 0.2294(15) 0.098(10) Uani 1 1 d . . . . .
H14A H 0.653723 0.432449 0.244104 0.118 Uiso 1 1 calc R U . . .
C15 C 0.623(3) 0.5036(15) 0.1897(15) 0.095(9) Uani 1 1 d . . . . .
H15A H 0.692209 0.509984 0.17664 0.114 Uiso 1 1 calc R U . . .
C16 C 0.5344(18) 0.5432(12) 0.1662(11) 0.072(7) Uani 1 1 d . . . . .
C17 C 0.549(3) 0.5941(16) 0.1203(16) 0.101(11) Uani 1 1 d . . . . .
H17A H 0.616944 0.603771 0.106043 0.121 Uiso 1 1 calc R U . . .
C18 C 0.465(3) 0.6258(15) 0.0995(12) 0.088(9) Uani 1 1 d . . . . .
H18A H 0.475142 0.656752 0.069538 0.106 Uiso 1 1 calc R U . . .
C19 C 0.363(3) 0.6146(13) 0.1210(11) 0.096(9) Uani 1 1 d . U . . .
C20 C 0.270(3) 0.6483(15) 0.0961(13) 0.098(8) Uani 1 1 d . U . . .
H20A H 0.275445 0.678233 0.065036 0.117 Uiso 1 1 calc R U . . .
C21 C 0.171(3) 0.6314(13) 0.1236(12) 0.086(7) Uani 1 1 d . U . . .
H21A H 0.110065 0.654359 0.11238 0.103 Uiso 1 1 calc R U . . .
C22 C 0.1617(19) 0.5841(12) 0.1644(10) 0.067(6) Uani 1 1 d . . . . .
H22A H 0.094733 0.573706 0.179272 0.08 Uiso 1 1 calc R U . . .
C23 C 0.3409(19) 0.5695(10) 0.1644(9) 0.060(6) Uani 1 1 d . . . . .
C24 C 0.4343(16) 0.5337(10) 0.1881(9) 0.056(5) Uani 1 1 d . . . . .
C25 C 0.0040(16) 0.4509(11) 0.2531(10) 0.059(5) Uani 1 1 d . . . . .
H25A H 0.018693 0.416021 0.227627 0.07 Uiso 1 1 calc R U . . .
C26 C -0.1000(18) 0.4657(11) 0.2681(10) 0.067(6) Uani 1 1 d . . . . .
H26A H -0.155229 0.440992 0.252012 0.08 Uiso 1 1 calc R U . . .
C27 C -0.123(2) 0.5159(13) 0.3061(11) 0.077(6) Uani 1 1 d . . . . .
H27A H -0.193063 0.52554 0.315318 0.092 Uiso 1 1 calc R U . . .
C28 C -0.0433(14) 0.5517(11) 0.3305(9) 0.053(4) Uani 1 1 d . . . . .
C29 C -0.0570(19) 0.6047(12) 0.3734(9) 0.066(6) Uani 1 1 d . . . . .
H29A H -0.12556 0.616521 0.384753 0.079 Uiso 1 1 calc R U . . .
C30 C 0.0278(18) 0.6380(11) 0.3977(10) 0.062(5) Uani 1 1 d . . . . .
H30A H 0.016719 0.672259 0.424372 0.074 Uiso 1 1 calc R U . . .
C31 C 0.1310(19) 0.6195(10) 0.3816(9) 0.059(5) Uani 1 1 d . . . . .
C32 C 0.221(2) 0.6504(14) 0.4071(12) 0.084(8) Uani 1 1 d . . . . .
H32A H 0.213193 0.684466 0.434328 0.101 Uiso 1 1 calc R U . . .
C33 C 0.3203(18) 0.6283(14) 0.3904(12) 0.079(7) Uani 1 1 d . . . . .
H33A H 0.380879 0.646211 0.40788 0.094 Uiso 1 1 calc R U . . .
C34 C 0.3301(17) 0.5798(10) 0.3479(10) 0.062(6) Uani 1 1 d . . . . .
H34A H 0.3981 0.566535 0.336755 0.075 Uiso 1 1 calc R U . . .
C35 C 0.1519(16) 0.5702(10) 0.3419(9) 0.056(5) Uani 1 1 d . . . . .
C36 C 0.0601(17) 0.5350(9) 0.3145(9) 0.054(5) Uani 1 1 d . . . . .
C37 C 0.6689(19) 0.4153(11) 0.4234(11) 0.070(6) Uani 1 1 d . . . . .
H37A H 0.595045 0.418263 0.422004 0.084 Uiso 1 1 calc R U . . .
C38 C 0.7181(18) 0.3640(13) 0.3934(12) 0.078(7) Uani 1 1 d . . . . .
H38A H 0.677342 0.333248 0.372966 0.093 Uiso 1 1 calc R U . . .
C39 C 0.827(2) 0.3587(12) 0.3938(13) 0.080(7) Uani 1 1 d . . . . .
H39A H 0.860761 0.32588 0.372169 0.096 Uiso 1 1 calc R U . . .
C40 C 0.8852(19) 0.4027(10) 0.4268(9) 0.058(5) Uani 1 1 d . . . . .
C41 C 1.005(2) 0.3984(17) 0.4280(14) 0.095(9) Uani 1 1 d . . . . .
H41A H 1.041612 0.366035 0.407024 0.114 Uiso 1 1 calc R U . . .
C42 C 1.0569(19) 0.4437(15) 0.4609(11) 0.080(7) Uani 1 1 d . . . . .
H42A H 1.130722 0.441005 0.4633 0.096 Uiso 1 1 calc R U . . .
C43 C 1.0053(15) 0.4952(10) 0.4921(9) 0.057(5) Uani 1 1 d . . . . .
C44 C 1.0642(14) 0.5434(11) 0.5231(11) 0.066(6) Uani 1 1 d . . . . .
H44A H 1.138 0.541149 0.525991 0.08 Uiso 1 1 calc R U . . .
C45 C 1.0070(18) 0.5941(11) 0.5489(11) 0.067(6) Uani 1 1 d . . . . .
H45A H 1.042544 0.627065 0.569463 0.081 Uiso 1 1 calc R U . . .
C46 C 0.8996(15) 0.5958(11) 0.5444(9) 0.057(5) Uani 1 1 d . . . . .
H46A H 0.865016 0.631001 0.562346 0.068 Uiso 1 1 calc R U . . .
C47 C 0.8955(15) 0.5022(10) 0.4889(9) 0.056(5) Uani 1 1 d . . . . .
C48 C 0.8326(15) 0.4541(10) 0.4563(9) 0.053(5) Uani 1 1 d . . . . .
N14 N 0.462(4) 0.2589(16) 0.5062(16) 0.161(19) Uani 1 1 d . . . . .
N15 N 0.444(3) 0.720(2) 0.8246(17) 0.165(17) Uani 1 1 d . . . . .
N16 N 0.365(8) 0.739(5) 0.227(3) 0.43(8) Uani 1 1 d . . . . .
C49 C 0.541(5) 0.275(2) 0.5255(17) 0.126(16) Uani 1 1 d . . . . .
C50 C 0.636(4) 0.2959(16) 0.5463(16) 0.132(16) Uani 1 1 d . . . . .
H50A H 0.64973 0.276313 0.58449 0.198 Uiso 1 1 calc R U . . .
H50B H 0.634908 0.342772 0.550278 0.198 Uiso 1 1 calc R U . . .
H50C H 0.69147 0.283463 0.519004 0.198 Uiso 1 1 calc R U . . .
C51 C 0.481(3) 0.7482(15) 0.7884(16) 0.104(10) Uani 1 1 d . . . . .
C52 C 0.519(5) 0.790(3) 0.739(2) 0.20(3) Uani 1 1 d . . . . .
H52A H 0.503117 0.834816 0.74702 0.295 Uiso 1 1 calc R U . . .
H52B H 0.484798 0.776616 0.702503 0.295 Uiso 1 1 calc R U . . .
H52C H 0.594869 0.784471 0.734631 0.295 Uiso 1 1 calc R U . . .
C53 C 0.392(4) 0.762(4) 0.262(3) 0.23(4) Uani 1 1 d . . . . .
C54 C 0.413(5) 0.785(2) 0.319(3) 0.21(3) Uani 1 1 d . . . . .
H54A H 0.384479 0.827935 0.323522 0.311 Uiso 1 1 calc R U . . .
H54B H 0.489073 0.786002 0.325344 0.311 Uiso 1 1 calc R U . . .
H54C H 0.381606 0.755893 0.348017 0.311 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 O13 2.619(13) . ?
La1 O5 2.625(15) . ?
La1 O4 2.640(15) . ?
La1 O1 2.645(14) . ?
La1 O11 2.647(16) . ?
La1 O8 2.657(17) . ?
La1 O2 2.692(16) . ?
La1 O10 2.695(18) . ?
La1 O7 2.699(17) . ?
La1 O14 2.708(15) . ?
La1 N8 2.737(13) . ?
La1 N7 2.738(16) . ?
Co1 N1 2.099(16) . ?
Co1 N5 2.141(14) . ?
Co1 N4 2.143(18) . ?
Co1 N6 2.148(18) . ?
Co1 N3 2.156(16) . ?
Co1 N2 2.156(17) . ?
O1 N9 1.28(2) . ?
O2 N9 1.27(2) . ?
O3 N9 1.22(2) . ?
O4 N10 1.25(2) . ?
O5 N10 1.07(2) . ?
O6 N10 1.36(3) . ?
O7 N11 1.28(3) . ?
O8 N11 1.24(3) . ?
O9 N11 1.23(2) . ?
O10 N12 1.28(3) . ?
O11 N12 1.30(3) . ?
O12 N12 1.24(3) . ?
O13 N13 1.24(2) . ?
O14 N13 1.27(2) . ?
O15 N13 1.20(2) . ?
N7 C37 1.35(3) . ?
N7 C48 1.38(2) . ?
N8 C46 1.32(2) . ?
N8 C47 1.39(2) . ?
N1 C1 1.37(3) . ?
N1 C12 1.39(3) . ?
N2 C10 1.36(3) . ?
N2 C11 1.38(3) . ?
N3 C13 1.33(3) . ?
N3 C24 1.37(3) . ?
N4 C23 1.32(3) . ?
N4 C22 1.34(3) . ?
N5 C25 1.32(3) . ?
N5 C36 1.35(2) . ?
N6 C34 1.31(3) . ?
N6 C35 1.34(2) . ?
C1 C2 1.40(3) . ?
C1 H1A 0.93 . ?
C2 C3 1.38(4) . ?
C2 H2A 0.93 . ?
C3 C4 1.33(4) . ?
C3 H3A 0.93 . ?
C4 C12 1.44(3) . ?
C4 C5 1.45(4) . ?
C5 C6 1.39(5) . ?
C5 H5A 0.93 . ?
C6 C7 1.40(4) . ?
C6 H6A 0.93 . ?
C7 C11 1.43(3) . ?
C7 C8 1.45(3) . ?
C8 C9 1.34(3) . ?
C8 H8A 0.93 . ?
C9 C10 1.37(3) . ?
C9 H9A 0.93 . ?
C10 H10A 0.93 . ?
C11 C12 1.34(3) . ?
C13 C14 1.38(3) . ?
C13 H13A 0.93 . ?
C14 C15 1.30(4) . ?
C14 H14A 0.93 . ?
C15 C16 1.47(4) . ?
C15 H15A 0.93 . ?
C16 C24 1.36(3) . ?
C16 C17 1.47(4) . ?
C17 C18 1.32(4) . ?
C17 H17A 0.93 . ?
C18 C19 1.39(5) . ?
C18 H18A 0.93 . ?
C19 C23 1.37(3) . ?
C19 C20 1.46(5) . ?
C20 C21 1.44(4) . ?
C20 H20A 0.93 . ?
C21 C22 1.33(3) . ?
C21 H21A 0.93 . ?
C22 H22A 0.93 . ?
C23 C24 1.48(3) . ?
C25 C26 1.38(3) . ?
C25 H25A 0.93 . ?
C26 C27 1.36(3) . ?
C26 H26A 0.93 . ?
C27 C28 1.35(3) . ?
C27 H27A 0.93 . ?
C28 C36 1.39(3) . ?
C28 C29 1.46(3) . ?
C29 C30 1.38(3) . ?
C29 H29A 0.93 . ?
C30 C31 1.40(3) . ?
C30 H30A 0.93 . ?
C31 C35 1.37(3) . ?
C31 C32 1.41(4) . ?
C32 C33 1.38(4) . ?
C32 H32A 0.93 . ?
C33 C34 1.38(3) . ?
C33 H33A 0.93 . ?
C34 H34A 0.93 . ?
C35 C36 1.49(3) . ?
C37 C38 1.39(3) . ?
C37 H37A 0.93 . ?
C38 C39 1.37(3) . ?
C38 H38A 0.93 . ?
C39 C40 1.37(3) . ?
C39 H39A 0.93 . ?
C40 C48 1.40(3) . ?
C40 C41 1.51(3) . ?
C41 C42 1.35(4) . ?
C41 H41A 0.93 . ?
C42 C43 1.42(3) . ?
C42 H42A 0.93 . ?
C43 C47 1.39(3) . ?
C43 C44 1.41(3) . ?
C44 C45 1.39(3) . ?
C44 H44A 0.93 . ?
C45 C46 1.35(3) . ?
C45 H45A 0.93 . ?
C46 H46A 0.93 . ?
C47 C48 1.46(3) . ?
N14 C49 1.14(6) . ?
N15 C51 1.10(5) . ?
N16 C53 0.97(7) . ?
C49 C50 1.35(6) . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C51 C52 1.48(5) . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
C53 C54 1.38(7) . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?

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 La1 O5 109.0(6) . . ?
O13 La1 O4 67.0(5) . . ?
O5 La1 O4 45.8(5) . . ?
O13 La1 O1 68.2(4) . . ?
O5 La1 O1 99.2(4) . . ?
O4 La1 O1 67.4(5) . . ?
O13 La1 O11 105.3(5) . . ?
O5 La1 O11 134.3(5) . . ?
O4 La1 O11 166.4(5) . . ?
O1 La1 O11 121.4(4) . . ?
O13 La1 O8 114.1(5) . . ?
O5 La1 O8 68.6(5) . . ?
O4 La1 O8 101.8(6) . . ?
O1 La1 O8 167.7(5) . . ?
O11 La1 O8 70.4(5) . . ?
O13 La1 O2 110.2(5) . . ?
O5 La1 O2 65.5(5) . . ?
O4 La1 O2 66.1(5) . . ?
O1 La1 O2 47.4(4) . . ?
O11 La1 O2 127.4(5) . . ?
O8 La1 O2 123.9(5) . . ?
O13 La1 O10 66.8(5) . . ?
O5 La1 O10 123.7(5) . . ?
O4 La1 O10 118.4(5) . . ?
O1 La1 O10 125.3(4) . . ?
O11 La1 O10 48.4(5) . . ?
O8 La1 O10 64.4(5) . . ?
O2 La1 O10 170.7(5) . . ?
O13 La1 O7 71.8(5) . . ?
O5 La1 O7 63.6(6) . . ?
O4 La1 O7 66.2(5) . . ?
O1 La1 O7 127.3(5) . . ?
O11 La1 O7 101.2(5) . . ?
O8 La1 O7 47.4(5) . . ?
O2 La1 O7 126.0(5) . . ?
O10 La1 O7 62.3(5) . . ?
O13 La1 O14 47.3(5) . . ?
O5 La1 O14 153.2(6) . . ?
O4 La1 O14 107.4(5) . . ?
O1 La1 O14 62.9(4) . . ?
O11 La1 O14 71.5(5) . . ?
O8 La1 O14 128.1(5) . . ?
O2 La1 O14 107.1(5) . . ?
O10 La1 O14 64.1(5) . . ?
O7 La1 O14 110.0(5) . . ?
O13 La1 N8 175.0(5) . . ?
O5 La1 N8 75.8(6) . . ?
O4 La1 N8 117.2(5) . . ?
O1 La1 N8 110.6(4) . . ?
O11 La1 N8 71.0(5) . . ?
O8 La1 N8 68.3(5) . . ?
O2 La1 N8 70.6(5) . . ?
O10 La1 N8 111.6(5) . . ?
O7 La1 N8 111.9(5) . . ?
O14 La1 N8 127.7(5) . . ?
O13 La1 N7 115.4(5) . . ?
O5 La1 N7 121.8(6) . . ?
O4 La1 N7 128.1(5) . . ?
O1 La1 N7 67.0(4) . . ?
O11 La1 N7 65.0(5) . . ?
O8 La1 N7 119.6(5) . . ?
O2 La1 N7 65.2(5) . . ?
O10 La1 N7 107.6(5) . . ?
O7 La1 N7 165.2(5) . . ?
O14 La1 N7 71.5(5) . . ?
N8 La1 N7 60.2(5) . . ?
N1 Co1 N5 96.0(7) . . ?
N1 Co1 N4 166.2(8) . . ?
N5 Co1 N4 96.1(7) . . ?
N1 Co1 N6 96.3(6) . . ?
N5 Co1 N6 77.5(5) . . ?
N4 Co1 N6 92.6(7) . . ?
N1 Co1 N3 91.1(7) . . ?
N5 Co1 N3 171.8(7) . . ?
N4 Co1 N3 77.4(7) . . ?
N6 Co1 N3 97.7(6) . . ?
N1 Co1 N2 78.2(6) . . ?
N5 Co1 N2 95.9(6) . . ?
N4 Co1 N2 94.0(7) . . ?
N6 Co1 N2 171.1(6) . . ?
N3 Co1 N2 89.5(7) . . ?
N9 O1 La1 100.0(11) . . ?
N9 O2 La1 98.1(11) . . ?
N10 O4 La1 92.2(13) . . ?
N10 O5 La1 97.8(17) . . ?
N11 O7 La1 95.7(12) . . ?
N11 O8 La1 98.9(13) . . ?
N12 O10 La1 96.5(13) . . ?
N12 O11 La1 98.3(13) . . ?
N13 O13 La1 100.4(11) . . ?
N13 O14 La1 95.3(12) . . ?
C37 N7 C48 116.6(18) . . ?
C37 N7 La1 121.8(14) . . ?
C48 N7 La1 121.3(12) . . ?
C46 N8 C47 114.6(15) . . ?
C46 N8 La1 122.8(12) . . ?
C47 N8 La1 122.5(11) . . ?
O3 N9 O2 124(2) . . ?
O3 N9 O1 122(2) . . ?
O2 N9 O1 114.5(17) . . ?
O5 N10 O4 124(2) . . ?
O5 N10 O6 121(2) . . ?
O4 N10 O6 115(2) . . ?
O5 N10 La1 61.3(14) . . ?
O4 N10 La1 62.8(11) . . ?
O6 N10 La1 177.7(15) . . ?
O9 N11 O8 118(2) . . ?
O9 N11 O7 123(2) . . ?
O8 N11 O7 117.0(17) . . ?
O12 N12 O10 124(3) . . ?
O12 N12 O11 119(3) . . ?
O10 N12 O11 116.7(18) . . ?
O15 N13 O13 121.0(19) . . ?
O15 N13 O14 122(2) . . ?
O13 N13 O14 116.9(16) . . ?
C1 N1 C12 120.2(19) . . ?
C1 N1 Co1 126.2(15) . . ?
C12 N1 Co1 111.9(13) . . ?
C10 N2 C11 120.6(19) . . ?
C10 N2 Co1 128.7(14) . . ?
C11 N2 Co1 110.3(14) . . ?
C13 N3 C24 116(2) . . ?
C13 N3 Co1 130.1(18) . . ?
C24 N3 Co1 113.4(13) . . ?
C23 N4 C22 118(2) . . ?
C23 N4 Co1 115.6(15) . . ?
C22 N4 Co1 126.4(16) . . ?
C25 N5 C36 119.3(17) . . ?
C25 N5 Co1 126.7(13) . . ?
C36 N5 Co1 114.0(13) . . ?
C34 N6 C35 116.5(19) . . ?
C34 N6 Co1 128.1(14) . . ?
C35 N6 Co1 115.3(13) . . ?
N1 C1 C2 120(2) . . ?
N1 C1 H1A 120 . . ?
C2 C1 H1A 120 . . ?
C3 C2 C1 119(2) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C4 C3 C2 122(2) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C3 C4 C12 119(3) . . ?
C3 C4 C5 126(3) . . ?
C12 C4 C5 115(2) . . ?
C6 C5 C4 124(2) . . ?
C6 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
C5 C6 C7 117(2) . . ?
C5 C6 H6A 121.6 . . ?
C7 C6 H6A 121.6 . . ?
C6 C7 C11 121(2) . . ?
C6 C7 C8 123(2) . . ?
C11 C7 C8 116(2) . . ?
C9 C8 C7 121(2) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C10 120(2) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
N2 C10 C9 122(2) . . ?
N2 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C12 C11 N2 119(2) . . ?
C12 C11 C7 120.8(19) . . ?
N2 C11 C7 120(2) . . ?
C11 C12 N1 118.9(18) . . ?
C11 C12 C4 122(2) . . ?
N1 C12 C4 119(2) . . ?
N3 C13 C14 125(3) . . ?
N3 C13 H13A 117.4 . . ?
C14 C13 H13A 117.4 . . ?
C15 C14 C13 120(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 118(3) . . ?
C14 C15 H15A 121.2 . . ?
C16 C15 H15A 121.2 . . ?
C24 C16 C15 119(3) . . ?
C24 C16 C17 118(3) . . ?
C15 C16 C17 123(2) . . ?
C18 C17 C16 119(3) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 122(3) . . ?
C17 C18 H18A 118.9 . . ?
C19 C18 H18A 118.9 . . ?
C23 C19 C18 123(3) . . ?
C23 C19 C20 115(3) . . ?
C18 C19 C20 122(3) . . ?
C21 C20 C19 115(3) . . ?
C21 C20 H20A 122.6 . . ?
C19 C20 H20A 122.6 . . ?
C22 C21 C20 123(3) . . ?
C22 C21 H21A 118.6 . . ?
C20 C21 H21A 118.6 . . ?
C21 C22 N4 121(3) . . ?
C21 C22 H22A 119.3 . . ?
N4 C22 H22A 119.3 . . ?
N4 C23 C19 128(3) . . ?
N4 C23 C24 116.8(18) . . ?
C19 C23 C24 115(3) . . ?
C16 C24 N3 121(2) . . ?
C16 C24 C23 122(2) . . ?
N3 C24 C23 116.5(17) . . ?
N5 C25 C26 120(2) . . ?
N5 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C27 C26 C25 121(2) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C28 C27 C26 120(2) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C36 117(2) . . ?
C27 C28 C29 125.5(19) . . ?
C36 C28 C29 118(2) . . ?
C30 C29 C28 122(2) . . ?
C30 C29 H29A 118.8 . . ?
C28 C29 H29A 118.8 . . ?
C29 C30 C31 119(2) . . ?
C29 C30 H30A 120.6 . . ?
C31 C30 H30A 120.6 . . ?
C35 C31 C30 123(2) . . ?
C35 C31 C32 116(2) . . ?
C30 C31 C32 121(2) . . ?
C33 C32 C31 118(2) . . ?
C33 C32 H32A 121 . . ?
C31 C32 H32A 121 . . ?
C32 C33 C34 120(2) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
N6 C34 C33 123(2) . . ?
N6 C34 H34A 118.5 . . ?
C33 C34 H34A 118.5 . . ?
N6 C35 C31 126(2) . . ?
N6 C35 C36 115.5(18) . . ?
C31 C35 C36 118.2(19) . . ?
N5 C36 C28 123(2) . . ?
N5 C36 C35 117.2(17) . . ?
C28 C36 C35 119.9(18) . . ?
N7 C37 C38 123(2) . . ?
N7 C37 H37A 118.5 . . ?
C38 C37 H37A 118.5 . . ?
C39 C38 C37 120(2) . . ?
C39 C38 H38A 120 . . ?
C37 C38 H38A 120 . . ?
C38 C39 C40 119(2) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
C39 C40 C48 119(2) . . ?
C39 C40 C41 120(2) . . ?
C48 C40 C41 120(2) . . ?
C42 C41 C40 117(3) . . ?
C42 C41 H41A 121.6 . . ?
C40 C41 H41A 121.6 . . ?
C41 C42 C43 124(2) . . ?
C41 C42 H42A 118.1 . . ?
C43 C42 H42A 118.1 . . ?
C47 C43 C44 118.4(18) . . ?
C47 C43 C42 120(2) . . ?
C44 C43 C42 121(2) . . ?
C45 C44 C43 116.8(17) . . ?
C45 C44 H44A 121.6 . . ?
C43 C44 H44A 121.6 . . ?
C46 C45 C44 120(2) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
N8 C46 C45 125.9(19) . . ?
N8 C46 H46A 117 . . ?
C45 C46 H46A 117 . . ?
N8 C47 C43 123.7(18) . . ?
N8 C47 C48 116.5(16) . . ?
C43 C47 C48 119.8(18) . . ?
N7 C48 C40 122.1(19) . . ?
N7 C48 C47 119.0(17) . . ?
C40 C48 C47 118.9(18) . . ?
N14 C49 C50 177(5) . . ?
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 174(5) . . ?
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 167(10) . . ?
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 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoSmPhen_380K
_database_code_depnum_ccdc_archive 'CCDC 2313463'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2023-12-11T18:05:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, C12 H8 N7 O15 Sm'
_chemical_formula_sum            'C48 H32 Co N13 O15 Sm'
_chemical_formula_weight         1240.14
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.6065(14)
_cell_length_b                   17.9940(17)
_cell_length_c                   22.460(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5094.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    380(2)
_cell_measurement_reflns_used    6888
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.25

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             2480
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.649   17.970   22.478   89.962   89.991   89.992
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.549
_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_absorpt_correction_T_min  0.3529
_exptl_absorpt_correction_T_max  0.492
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.861

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      380(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-3 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_number            14750
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.138
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.865
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.75
_reflns_Friedel_fraction_full    0.772
_reflns_Friedel_fraction_max     0.61
_reflns_Friedel_coverage         0.579
_reflns_number_total             9551
_reflns_number_gt                6740
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0900P)²+20.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9551
_refine_ls_number_parameters     703
_refine_ls_number_restraints     467
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0823
_refine_ls_wR_factor_ref         0.2288
_refine_ls_wR_factor_gt          0.2057
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_restrained_S_all      1.11
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1960 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.060(19)
_refine_diff_density_max         1.184
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.12

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Sm Sm -0.1638 3.4418 '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_
_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
Sm1 Sm 0.37181(7) 0.48868(5) 0.52151(4) 0.0617(3) Uani 1 1 d . . . . .
Co1 Co 0.75678(19) 0.52900(13) 0.29559(10) 0.0616(6) Uani 1 1 d . . . . .
O1 O 0.2999(13) 0.6079(8) 0.4755(7) 0.092(4) Uani 1 1 d . U . . .
O2 O 0.4390(17) 0.5750(11) 0.4284(9) 0.112(6) Uani 1 1 d . U . . .
O3 O 0.355(2) 0.6798(13) 0.4097(10) 0.153(8) Uani 1 1 d . U . . .
O4 O 0.3114(10) 0.4293(7) 0.6187(5) 0.062(3) Uani 1 1 d . U . . .
O5 O 0.4652(12) 0.4872(8) 0.6280(6) 0.084(4) Uani 1 1 d . U . . .
O6 O 0.3904(16) 0.4337(10) 0.7054(6) 0.109(6) Uani 1 1 d . U . . .
O7 O 0.5669(13) 0.4989(10) 0.5156(7) 0.107(5) Uani 1 1 d . U . . .
O8 O 0.5037(16) 0.6057(9) 0.5437(7) 0.099(5) Uani 1 1 d . U . . .
O9 O 0.6800(18) 0.5894(13) 0.5311(9) 0.139(7) Uani 1 1 d . U . . .
O10 O 0.4454(14) 0.4144(10) 0.4245(8) 0.101(5) Uani 1 1 d . U . . .
O11 O 0.2941(15) 0.4556(9) 0.4215(7) 0.098(5) Uani 1 1 d . U . . .
O12 O 0.346(2) 0.3873(13) 0.3490(10) 0.157(9) Uani 1 1 d . U . . .
O13 O 0.3184(14) 0.3465(8) 0.5103(6) 0.088(4) Uani 1 1 d . U . . .
O14 O 0.4749(14) 0.3695(8) 0.5440(6) 0.089(4) Uani 1 1 d . U . . .
O15 O 0.4309(17) 0.2549(8) 0.5225(9) 0.120(6) Uani 1 1 d . U . . .
N1 N 0.7776(16) 0.6068(10) 0.2227(8) 0.084(5) Uani 1 1 d . U . . .
N2 N 0.6019(12) 0.5392(9) 0.2619(7) 0.072(4) Uani 1 1 d . U . . .
N3 N 0.7858(14) 0.4312(9) 0.2429(7) 0.068(4) Uani 1 1 d . U . . .
N4 N 0.7321(14) 0.4415(8) 0.3574(6) 0.065(4) Uani 1 1 d . U . . .
N5 N 0.7373(16) 0.6152(8) 0.3590(7) 0.071(4) Uani 1 1 d . U . . .
N6 N 0.9115(15) 0.5400(9) 0.3267(7) 0.078(5) Uani 1 1 d . U . . .
N7 N 0.1612(11) 0.4876(8) 0.5263(7) 0.069(3) Uani 1 1 d . U . . .
N8 N 0.2765(18) 0.5804(11) 0.5998(9) 0.089(5) Uani 1 1 d . U . . .
N9 N 0.3672(19) 0.6256(10) 0.4337(9) 0.088(5) Uani 1 1 d . U . . .
N10 N 0.3829(18) 0.4498(9) 0.6522(7) 0.082(4) Uani 1 1 d . U . . .
N11 N 0.5870(16) 0.5665(10) 0.5296(8) 0.083(5) Uani 1 1 d . U . . .
N12 N 0.3628(18) 0.4181(10) 0.3952(7) 0.079(4) Uani 1 1 d . U . . .
N13 N 0.4133(16) 0.3233(9) 0.5250(8) 0.079(4) Uani 1 1 d . U . . .
C1 C 0.875(3) 0.6371(13) 0.2073(11) 0.109(7) Uani 1 1 d . U . . .
H1A H 0.935481 0.626718 0.229758 0.13 Uiso 1 1 calc R U . . .
C2 C 0.881(3) 0.6867(18) 0.1541(14) 0.141(11) Uani 1 1 d D U . . .
H2A H 0.944424 0.704228 0.137704 0.169 Uiso 1 1 calc R U . . .
C3 C 0.775(3) 0.7042(18) 0.1312(14) 0.130(10) Uani 1 1 d D U . . .
H3A H 0.770999 0.741926 0.102953 0.156 Uiso 1 1 calc R U . . .
C4 C 0.686(3) 0.6719(16) 0.1466(13) 0.115(9) Uani 1 1 d . U . . .
C5 C 0.585(3) 0.6898(19) 0.1212(15) 0.139(11) Uani 1 1 d D U . . .
H5A H 0.582765 0.725554 0.091369 0.167 Uiso 1 1 calc R U . . .
C6 C 0.486(3) 0.6546(17) 0.1398(14) 0.129(10) Uani 1 1 d D U . . .
H6A H 0.422561 0.665847 0.120761 0.155 Uiso 1 1 calc R U . . .
C7 C 0.488(2) 0.6031(16) 0.1874(12) 0.113(9) Uani 1 1 d D U . . .
C8 C 0.395(2) 0.5656(16) 0.2128(13) 0.125(9) Uani 1 1 d D U . . .
H8A H 0.327675 0.574279 0.197218 0.15 Uiso 1 1 calc R U . . .
C9 C 0.408(2) 0.5202(15) 0.2574(11) 0.109(8) Uani 1 1 d . U . . .
H9A H 0.348879 0.497946 0.274777 0.13 Uiso 1 1 calc R U . . .
C10 C 0.5171(18) 0.5034(12) 0.2811(9) 0.084(5) Uani 1 1 d . U . . .
H10A H 0.525004 0.466893 0.310099 0.101 Uiso 1 1 calc R U . . .
C11 C 0.5912(18) 0.5876(11) 0.2161(9) 0.074(5) Uani 1 1 d . U . . .
C12 C 0.685(2) 0.6247(12) 0.1951(9) 0.077(5) Uani 1 1 d . U . . .
C13 C 0.827(2) 0.4233(15) 0.1877(10) 0.099(7) Uani 1 1 d . U . . .
H13A H 0.846717 0.46541 0.166291 0.119 Uiso 1 1 calc R U . . .
C14 C 0.842(3) 0.3509(17) 0.1611(14) 0.121(10) Uani 1 1 d . U . . .
H14A H 0.858722 0.347043 0.120913 0.146 Uiso 1 1 calc R U . . .
C15 C 0.832(3) 0.293(2) 0.1922(15) 0.150(12) Uani 1 1 d . U . . .
H15A H 0.841388 0.247108 0.173345 0.18 Uiso 1 1 calc R U . . .
C16 C 0.807(2) 0.2921(15) 0.2540(12) 0.103(7) Uani 1 1 d . U . . .
C17 C 0.792(3) 0.2311(18) 0.2908(15) 0.124(10) Uani 1 1 d . U . . .
H17A H 0.7954 0.183644 0.274581 0.149 Uiso 1 1 calc R U . . .
C18 C 0.773(2) 0.2383(15) 0.3446(12) 0.107(8) Uani 1 1 d . U . . .
H18A H 0.776174 0.196261 0.368653 0.128 Uiso 1 1 calc R U . . .
C19 C 0.746(2) 0.3084(12) 0.3720(10) 0.088(6) Uani 1 1 d . U . . .
C20 C 0.717(2) 0.3172(13) 0.4312(11) 0.091(6) Uani 1 1 d . U . . .
H20A H 0.709993 0.276206 0.456076 0.109 Uiso 1 1 calc R U . . .
C21 C 0.6990(18) 0.3840(12) 0.4511(9) 0.079(6) Uani 1 1 d . U . . .
H21A H 0.680323 0.389897 0.490924 0.095 Uiso 1 1 calc R U . . .
C22 C 0.7072(19) 0.4485(12) 0.4147(9) 0.083(6) Uani 1 1 d . U . . .
H22A H 0.69506 0.495354 0.430803 0.1 Uiso 1 1 calc R U . . .
C23 C 0.7561(19) 0.3745(11) 0.3375(9) 0.075(5) Uani 1 1 d . U . . .
C24 C 0.777(2) 0.3668(12) 0.2764(9) 0.082(6) Uani 1 1 d . U . . .
C25 C 0.653(2) 0.6509(12) 0.3774(10) 0.085(6) Uani 1 1 d . U . . .
H25A H 0.588766 0.636579 0.360072 0.102 Uiso 1 1 calc R U . . .
C26 C 0.646(2) 0.7076(15) 0.4195(12) 0.120(9) Uani 1 1 d D U . . .
H26A H 0.583389 0.73165 0.429044 0.144 Uiso 1 1 calc R U . . .
C27 C 0.749(2) 0.7260(15) 0.4477(12) 0.113(8) Uani 1 1 d D U . . .
H27A H 0.751154 0.76064 0.478326 0.135 Uiso 1 1 calc R U . . .
C28 C 0.844(2) 0.6903(13) 0.4277(10) 0.094(6) Uani 1 1 d . U . . .
C29 C 0.955(2) 0.7058(13) 0.4529(10) 0.090(6) Uani 1 1 d . U . . .
H29A H 0.964311 0.741136 0.482725 0.108 Uiso 1 1 calc R U . . .
C30 C 1.031(3) 0.6712(18) 0.4334(15) 0.131(10) Uani 1 1 d . U . . .
H30A H 1.097269 0.68581 0.447744 0.158 Uiso 1 1 calc R U . . .
C31 C 1.032(2) 0.6124(13) 0.3922(10) 0.085(6) Uani 1 1 d . U . . .
C32 C 1.115(3) 0.5668(14) 0.3765(11) 0.107(7) Uani 1 1 d . U . . .
H32A H 1.183185 0.574762 0.391578 0.128 Uiso 1 1 calc R U . . .
C33 C 1.095(2) 0.5079(17) 0.3370(12) 0.118(8) Uani 1 1 d . U . . .
H33A H 1.149253 0.475272 0.327386 0.142 Uiso 1 1 calc R U . . .
C34 C 0.9977(16) 0.4972(13) 0.3127(8) 0.080(5) Uani 1 1 d . U . . .
H34A H 0.989272 0.459082 0.285178 0.096 Uiso 1 1 calc R U . . .
C35 C 0.9272(15) 0.5927(11) 0.3662(8) 0.064(4) Uani 1 1 d . U . . .
C36 C 0.8331(15) 0.6335(10) 0.3856(7) 0.059(4) Uani 1 1 d . U . . .
C37 C 0.105(2) 0.4392(14) 0.4932(10) 0.096(7) Uani 1 1 d . U . . .
H37A H 0.139685 0.403553 0.470589 0.115 Uiso 1 1 calc R U . . .
C38 C -0.008(2) 0.4423(17) 0.4926(13) 0.117(9) Uani 1 1 d . U . . .
H38A H -0.047487 0.411049 0.4682 0.14 Uiso 1 1 calc R U . . .
C39 C -0.054(2) 0.4904(16) 0.5273(12) 0.112(7) Uani 1 1 d . U . . .
H39A H -0.128123 0.491443 0.526753 0.135 Uiso 1 1 calc R U . . .
C40 C -0.006(2) 0.5381(14) 0.5636(11) 0.096(6) Uani 1 1 d . U . . .
C41 C -0.049(3) 0.585(2) 0.6059(16) 0.142(11) Uani 1 1 d . U . . .
H41A H -0.123007 0.58702 0.606253 0.17 Uiso 1 1 calc R U . . .
C42 C -0.006(2) 0.6246(18) 0.6427(13) 0.116(9) Uani 1 1 d D U . . .
H42A H -0.045903 0.653902 0.668195 0.139 Uiso 1 1 calc R U . . .
C43 C 0.112(2) 0.6256(14) 0.6465(12) 0.106(8) Uani 1 1 d D U . . .
C44 C 0.170(2) 0.6624(18) 0.6841(15) 0.132(11) Uani 1 1 d D U . . .
H44A H 0.135144 0.691774 0.711928 0.159 Uiso 1 1 calc R U . . .
C45 C 0.288(2) 0.6616(16) 0.6862(13) 0.120(9) Uani 1 1 d D U . . .
H45A H 0.327958 0.685727 0.715012 0.145 Uiso 1 1 calc R U . . .
C46 C 0.331(2) 0.6191(14) 0.6383(11) 0.098(7) Uani 1 1 d . U . . .
H46A H 0.404669 0.618959 0.634201 0.118 Uiso 1 1 calc R U . . .
C47 C 0.1676(19) 0.5821(12) 0.6019(9) 0.089(6) Uani 1 1 d D U . . .
C48 C 0.108(2) 0.5311(11) 0.5620(9) 0.088(6) Uani 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sm1 O7 2.470(17) . ?
Sm1 O11 2.521(15) . ?
Sm1 O4 2.547(11) . ?
Sm1 O1 2.548(15) . ?
Sm1 O14 2.557(16) . ?
Sm1 O13 2.657(15) . ?
Sm1 N7 2.658(14) . ?
Sm1 O5 2.665(14) . ?
Sm1 N8 2.69(2) . ?
Sm1 O10 2.720(18) . ?
Sm1 O8 2.728(19) . ?
Sm1 O2 2.740(19) . ?
Co1 N6 2.081(18) . ?
Co1 N2 2.102(15) . ?
Co1 N5 2.121(16) . ?
Co1 N4 2.122(14) . ?
Co1 N3 2.151(16) . ?
Co1 N1 2.171(17) . ?
O1 N9 1.30(2) . ?
O2 N9 1.29(3) . ?
O3 N9 1.13(2) . ?
O4 N10 1.23(2) . ?
O5 N10 1.35(2) . ?
O6 N10 1.23(2) . ?
O7 N11 1.28(2) . ?
O8 N11 1.30(2) . ?
O9 N11 1.24(2) . ?
O10 N12 1.23(2) . ?
O11 N12 1.25(2) . ?
O12 N12 1.19(2) . ?
O13 N13 1.31(2) . ?
O14 N13 1.22(2) . ?
O15 N13 1.25(2) . ?
N1 C12 1.36(3) . ?
N1 C1 1.39(4) . ?
N2 C10 1.32(2) . ?
N2 C11 1.36(2) . ?
N3 C13 1.35(3) . ?
N3 C24 1.39(3) . ?
N4 C23 1.32(2) . ?
N4 C22 1.33(2) . ?
N5 C25 1.31(3) . ?
N5 C36 1.39(3) . ?
N6 C35 1.31(2) . ?
N6 C34 1.37(3) . ?
N7 C48 1.30(3) . ?
N7 C37 1.35(3) . ?
N8 C46 1.31(3) . ?
N8 C47 1.37(3) . ?
C1 C2 1.49(4) . ?
C1 H1A 0.93 . ?
C2 C3 1.467(13) . ?
C2 H2A 0.93 . ?
C3 C4 1.31(4) . ?
C3 H3A 0.93 . ?
C4 C12 1.38(3) . ?
C4 C5 1.43(4) . ?
C5 C6 1.465(13) . ?
C5 H5A 0.93 . ?
C6 C7 1.41(4) . ?
C6 H6A 0.93 . ?
C7 C11 1.47(4) . ?
C7 C8 1.474(13) . ?
C8 C9 1.30(3) . ?
C8 H8A 0.93 . ?
C9 C10 1.51(3) . ?
C9 H9A 0.93 . ?
C10 H10A 0.93 . ?
C11 C12 1.44(3) . ?
C13 C14 1.44(4) . ?
C13 H13A 0.93 . ?
C14 C15 1.27(4) . ?
C14 H14A 0.93 . ?
C15 C16 1.42(4) . ?
C15 H15A 0.93 . ?
C16 C17 1.39(4) . ?
C16 C24 1.48(3) . ?
C17 C18 1.24(3) . ?
C17 H17A 0.93 . ?
C18 C19 1.44(3) . ?
C18 H18A 0.93 . ?
C19 C20 1.39(3) . ?
C19 C23 1.42(3) . ?
C20 C21 1.30(3) . ?
C20 H20A 0.93 . ?
C21 C22 1.42(3) . ?
C21 H21A 0.93 . ?
C22 H22A 0.93 . ?
C23 C24 1.41(3) . ?
C25 C26 1.39(3) . ?
C25 H25A 0.93 . ?
C26 C27 1.471(13) . ?
C26 H26A 0.93 . ?
C27 C28 1.44(4) . ?
C27 H27A 0.93 . ?
C28 C36 1.40(3) . ?
C28 C29 1.53(4) . ?
C29 C30 1.23(4) . ?
C29 H29A 0.93 . ?
C30 C31 1.41(4) . ?
C30 H30A 0.93 . ?
C31 C32 1.38(4) . ?
C31 C35 1.49(3) . ?
C32 C33 1.41(4) . ?
C32 H32A 0.93 . ?
C33 C34 1.35(3) . ?
C33 H33A 0.93 . ?
C34 H34A 0.93 . ?
C35 C36 1.46(3) . ?
C37 C38 1.42(4) . ?
C37 H37A 0.93 . ?
C38 C39 1.30(4) . ?
C38 H38A 0.93 . ?
C39 C40 1.33(4) . ?
C39 H39A 0.93 . ?
C40 C41 1.38(4) . ?
C40 C48 1.45(3) . ?
C41 C42 1.22(4) . ?
C41 H41A 0.93 . ?
C42 C43 1.483(13) . ?
C42 H42A 0.93 . ?
C43 C44 1.30(4) . ?
C43 C47 1.45(3) . ?
C44 C45 1.483(13) . ?
C44 H44A 0.93 . ?
C45 C46 1.43(4) . ?
C45 H45A 0.93 . ?
C46 H46A 0.93 . ?
C47 C48 1.483(12) . ?

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
O7 Sm1 O11 110.9(6) . . ?
O7 Sm1 O4 112.0(5) . . ?
O11 Sm1 O4 123.3(5) . . ?
O7 Sm1 O1 105.6(6) . . ?
O11 Sm1 O1 72.5(5) . . ?
O4 Sm1 O1 126.5(5) . . ?
O7 Sm1 O14 64.4(6) . . ?
O11 Sm1 O14 100.1(5) . . ?
O4 Sm1 O14 68.4(5) . . ?
O1 Sm1 O14 165.2(5) . . ?
O7 Sm1 O13 108.6(6) . . ?
O11 Sm1 O13 65.8(5) . . ?
O4 Sm1 O13 66.5(4) . . ?
O1 Sm1 O13 133.0(5) . . ?
O14 Sm1 O13 48.7(5) . . ?
O7 Sm1 N7 176.0(5) . . ?
O11 Sm1 N7 69.3(6) . . ?
O4 Sm1 N7 70.4(4) . . ?
O1 Sm1 N7 70.5(5) . . ?
O14 Sm1 N7 119.6(5) . . ?
O13 Sm1 N7 75.1(5) . . ?
O7 Sm1 O5 67.0(5) . . ?
O11 Sm1 O5 165.5(5) . . ?
O4 Sm1 O5 50.1(4) . . ?
O1 Sm1 O5 122.0(5) . . ?
O14 Sm1 O5 65.8(5) . . ?
O13 Sm1 O5 100.8(4) . . ?
N7 Sm1 O5 113.9(5) . . ?
O7 Sm1 N8 115.7(6) . . ?
O11 Sm1 N8 123.5(7) . . ?
O4 Sm1 N8 64.1(5) . . ?
O1 Sm1 N8 65.8(5) . . ?
O14 Sm1 N8 127.7(5) . . ?
O13 Sm1 N8 122.6(6) . . ?
N7 Sm1 N8 62.1(6) . . ?
O5 Sm1 N8 67.5(5) . . ?
O7 Sm1 O10 69.7(5) . . ?
O11 Sm1 O10 45.8(5) . . ?
O4 Sm1 O10 125.6(5) . . ?
O1 Sm1 O10 102.1(5) . . ?
O14 Sm1 O10 64.7(5) . . ?
O13 Sm1 O10 62.5(5) . . ?
N7 Sm1 O10 111.7(5) . . ?
O5 Sm1 O10 124.3(5) . . ?
N8 Sm1 O10 167.5(5) . . ?
O7 Sm1 O8 49.1(5) . . ?
O11 Sm1 O8 125.5(5) . . ?
O4 Sm1 O8 110.4(4) . . ?
O1 Sm1 O8 69.0(5) . . ?
O14 Sm1 O8 107.5(5) . . ?
O13 Sm1 O8 156.1(5) . . ?
N7 Sm1 O8 127.4(5) . . ?
O5 Sm1 O8 64.9(5) . . ?
N8 Sm1 O8 71.3(6) . . ?
O10 Sm1 O8 108.5(5) . . ?
O7 Sm1 O2 67.0(6) . . ?
O11 Sm1 O2 64.8(6) . . ?
O4 Sm1 O2 170.0(5) . . ?
O1 Sm1 O2 47.4(6) . . ?
O14 Sm1 O2 118.0(6) . . ?
O13 Sm1 O2 123.5(5) . . ?
N7 Sm1 O2 110.1(6) . . ?
O5 Sm1 O2 123.7(5) . . ?
N8 Sm1 O2 106.8(6) . . ?
O10 Sm1 O2 64.0(5) . . ?
O8 Sm1 O2 60.9(5) . . ?
N6 Co1 N2 169.4(6) . . ?
N6 Co1 N5 79.3(7) . . ?
N2 Co1 N5 94.0(7) . . ?
N6 Co1 N4 89.3(6) . . ?
N2 Co1 N4 99.4(6) . . ?
N5 Co1 N4 95.0(6) . . ?
N6 Co1 N3 95.9(7) . . ?
N2 Co1 N3 91.8(6) . . ?
N5 Co1 N3 170.9(6) . . ?
N4 Co1 N3 77.2(6) . . ?
N6 Co1 N1 94.5(7) . . ?
N2 Co1 N1 77.5(7) . . ?
N5 Co1 N1 92.8(6) . . ?
N4 Co1 N1 171.8(7) . . ?
N3 Co1 N1 95.3(6) . . ?
N9 O1 Sm1 105.4(14) . . ?
N9 O2 Sm1 96.4(14) . . ?
N10 O4 Sm1 100.3(10) . . ?
N10 O5 Sm1 91.5(11) . . ?
N11 O7 Sm1 104.7(13) . . ?
N11 O8 Sm1 91.7(12) . . ?
N12 O10 Sm1 96.5(14) . . ?
N12 O11 Sm1 106.3(14) . . ?
N13 O13 Sm1 93.0(12) . . ?
N13 O14 Sm1 100.4(13) . . ?
C12 N1 C1 124(2) . . ?
C12 N1 Co1 113.2(15) . . ?
C1 N1 Co1 123.1(17) . . ?
C10 N2 C11 118.8(17) . . ?
C10 N2 Co1 126.3(14) . . ?
C11 N2 Co1 114.9(13) . . ?
C13 N3 C24 116.0(19) . . ?
C13 N3 Co1 131.0(16) . . ?
C24 N3 Co1 111.9(12) . . ?
C23 N4 C22 117.9(16) . . ?
C23 N4 Co1 115.1(12) . . ?
C22 N4 Co1 126.6(13) . . ?
C25 N5 C36 117.2(18) . . ?
C25 N5 Co1 131.5(17) . . ?
C36 N5 Co1 111.2(13) . . ?
C35 N6 C34 116.2(18) . . ?
C35 N6 Co1 115.9(14) . . ?
C34 N6 Co1 127.9(14) . . ?
C48 N7 C37 117(2) . . ?
C48 N7 Sm1 122.0(13) . . ?
C37 N7 Sm1 120.7(15) . . ?
C46 N8 C47 120(2) . . ?
C46 N8 Sm1 121.5(19) . . ?
C47 N8 Sm1 118.8(15) . . ?
O3 N9 O2 132(3) . . ?
O3 N9 O1 118(3) . . ?
O2 N9 O1 110.5(18) . . ?
O4 N10 O6 125.2(19) . . ?
O4 N10 O5 117.8(15) . . ?
O6 N10 O5 116.7(19) . . ?
O9 N11 O7 121(2) . . ?
O9 N11 O8 125(2) . . ?
O7 N11 O8 114.4(19) . . ?
O12 N12 O10 126(2) . . ?
O12 N12 O11 123(2) . . ?
O10 N12 O11 111.2(18) . . ?
O14 N13 O15 125(2) . . ?
O14 N13 O13 116.9(17) . . ?
O15 N13 O13 118(2) . . ?
N1 C1 C2 119(3) . . ?
N1 C1 H1A 120.7 . . ?
C2 C1 H1A 120.7 . . ?
C3 C2 C1 111(3) . . ?
C3 C2 H2A 124.4 . . ?
C1 C2 H2A 124.4 . . ?
C4 C3 C2 126(3) . . ?
C4 C3 H3A 116.8 . . ?
C2 C3 H3A 116.8 . . ?
C3 C4 C12 119(3) . . ?
C3 C4 C5 124(3) . . ?
C12 C4 C5 116(3) . . ?
C4 C5 C6 123(3) . . ?
C4 C5 H5A 118.4 . . ?
C6 C5 H5A 118.4 . . ?
C7 C6 C5 119(3) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C6 C7 C11 118(2) . . ?
C6 C7 C8 125(3) . . ?
C11 C7 C8 117(2) . . ?
C9 C8 C7 119(3) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C8 C9 C10 121(3) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
N2 C10 C9 122(2) . . ?
N2 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
N2 C11 C12 117.7(18) . . ?
N2 C11 C7 123(2) . . ?
C12 C11 C7 119.6(19) . . ?
N1 C12 C4 120(2) . . ?
N1 C12 C11 116.6(17) . . ?
C4 C12 C11 123(2) . . ?
N3 C13 C14 122(2) . . ?
N3 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C15 C14 C13 120(3) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 124(3) . . ?
C14 C15 H15A 117.8 . . ?
C16 C15 H15A 117.8 . . ?
C17 C16 C15 128(3) . . ?
C17 C16 C24 119(2) . . ?
C15 C16 C24 112(3) . . ?
C18 C17 C16 122(3) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C19 123(3) . . ?
C17 C18 H18A 118.3 . . ?
C19 C18 H18A 118.3 . . ?
C20 C19 C23 117(2) . . ?
C20 C19 C18 125(2) . . ?
C23 C19 C18 118(2) . . ?
C21 C20 C19 119(2) . . ?
C21 C20 H20A 120.6 . . ?
C19 C20 H20A 120.6 . . ?
C20 C21 C22 123(2) . . ?
C20 C21 H21A 118.6 . . ?
C22 C21 H21A 118.6 . . ?
N4 C22 C21 120(2) . . ?
N4 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
N4 C23 C24 117.5(18) . . ?
N4 C23 C19 123.9(19) . . ?
C24 C23 C19 118(2) . . ?
N3 C24 C23 117.5(18) . . ?
N3 C24 C16 123.7(19) . . ?
C23 C24 C16 118(2) . . ?
N5 C25 C26 128(2) . . ?
N5 C25 H25A 116 . . ?
C26 C25 H25A 116 . . ?
C25 C26 C27 114(3) . . ?
C25 C26 H26A 123 . . ?
C27 C26 H26A 123 . . ?
C28 C27 C26 120(2) . . ?
C28 C27 H27A 120 . . ?
C26 C27 H27A 120 . . ?
C36 C28 C27 117(2) . . ?
C36 C28 C29 118(2) . . ?
C27 C28 C29 125(2) . . ?
C30 C29 C28 119(3) . . ?
C30 C29 H29A 120.4 . . ?
C28 C29 H29A 120.4 . . ?
C29 C30 C31 129(3) . . ?
C29 C30 H30A 115.7 . . ?
C31 C30 H30A 115.7 . . ?
C32 C31 C30 128(3) . . ?
C32 C31 C35 116(2) . . ?
C30 C31 C35 116(2) . . ?
C31 C32 C33 118(3) . . ?
C31 C32 H32A 121.1 . . ?
C33 C32 H32A 121.1 . . ?
C34 C33 C32 122(3) . . ?
C34 C33 H33A 119 . . ?
C32 C33 H33A 119 . . ?
C33 C34 N6 123(2) . . ?
C33 C34 H34A 118.5 . . ?
N6 C34 H34A 118.5 . . ?
N6 C35 C36 116.2(17) . . ?
N6 C35 C31 124.8(19) . . ?
C36 C35 C31 119.0(18) . . ?
N5 C36 C28 123.4(19) . . ?
N5 C36 C35 117.4(16) . . ?
C28 C36 C35 119.1(18) . . ?
N7 C37 C38 120(3) . . ?
N7 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
C39 C38 C37 118(3) . . ?
C39 C38 H38A 121 . . ?
C37 C38 H38A 121 . . ?
C38 C39 C40 126(3) . . ?
C38 C39 H39A 117 . . ?
C40 C39 H39A 117 . . ?
C39 C40 C41 129(3) . . ?
C39 C40 C48 113(2) . . ?
C41 C40 C48 118(3) . . ?
C42 C41 C40 130(4) . . ?
C42 C41 H41A 115 . . ?
C40 C41 H41A 115 . . ?
C41 C42 C43 120(3) . . ?
C41 C42 H42A 120.1 . . ?
C43 C42 H42A 120.1 . . ?
C44 C43 C47 117(3) . . ?
C44 C43 C42 128(3) . . ?
C47 C43 C42 116(2) . . ?
C43 C44 C45 126(3) . . ?
C43 C44 H44A 117.2 . . ?
C45 C44 H44A 117.2 . . ?
C46 C45 C44 111(3) . . ?
C46 C45 H45A 124.3 . . ?
C44 C45 H45A 124.3 . . ?
N8 C46 C45 125(3) . . ?
N8 C46 H46A 117.3 . . ?
C45 C46 H46A 117.3 . . ?
N8 C47 C43 121(2) . . ?
N8 C47 C48 118(2) . . ?
C43 C47 C48 120(2) . . ?
N7 C48 C40 125.1(19) . . ?
N7 C48 C47 119(2) . . ?
C40 C48 C47 116(2) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoLaPhen_3MeCN_150K
_database_code_depnum_ccdc_archive 'CCDC 2295321'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2022-03-10T09:55:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, C12 H8 La N7 O15, 3(C2 H3 N)'
_chemical_formula_sum            'C54 H41 Co La N16 O15'
_chemical_formula_weight         1351.87
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.4723(8)
_cell_length_b                   20.1964(10)
_cell_length_c                   22.0456(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5553.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      29.87

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             2724
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.474   20.181   22.061   90.005   90.012   89.996
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.142
_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_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_T_max  0.7461
_shelx_estimated_absorpt_T_min   0.74
_shelx_estimated_absorpt_T_max   0.804

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_number            63103
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.99
_reflns_Friedel_coverage         0.831
_reflns_number_total             16863
_reflns_number_gt                14609
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16863
_refine_ls_number_parameters     787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5814 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(4)
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.58
_refine_diff_density_rms         0.078

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
La La -0.2871 2.4523 '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_
_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
La1 La 0.62178(2) 0.55436(2) 0.52033(2) 0.01842(4) Uani 1 1 d . . . . .
Co1 Co 0.24525(4) 0.47843(2) 0.25319(2) 0.01838(10) Uani 1 1 d . . . . .
O1 O 0.5378(2) 0.53712(12) 0.41053(11) 0.0240(6) Uani 1 1 d . . . . .
O2 O 0.6846(2) 0.59395(14) 0.40925(12) 0.0263(6) Uani 1 1 d . . . . .
O3 O 0.5995(2) 0.57422(14) 0.32480(11) 0.0330(7) Uani 1 1 d . . . . .
O4 O 0.52653(19) 0.66200(12) 0.48074(14) 0.0276(5) Uani 1 1 d . . . . .
O5 O 0.6888(2) 0.68042(12) 0.51182(12) 0.0273(6) Uani 1 1 d . . . . .
O6 O 0.5907(2) 0.76190(12) 0.47852(15) 0.0397(7) Uani 1 1 d . . . . .
O7 O 0.5519(2) 0.63731(14) 0.60906(13) 0.0318(7) Uani 1 1 d . . . . .
O8 O 0.7108(2) 0.59656(14) 0.62169(12) 0.0271(6) Uani 1 1 d . . . . .
O9 O 0.6485(3) 0.66792(15) 0.68652(13) 0.0435(8) Uani 1 1 d . . . . .
O10 O 0.5447(2) 0.49647(14) 0.62228(12) 0.0283(6) Uani 1 1 d . . . . .
O11 O 0.6873(2) 0.45143(15) 0.58433(11) 0.0276(6) Uani 1 1 d . . . . .
O12 O 0.6090(3) 0.40636(15) 0.66243(13) 0.0437(8) Uani 1 1 d . . . . .
O13 O 0.41271(18) 0.54711(13) 0.52073(12) 0.0264(5) Uani 1 1 d . . . . .
O14 O 0.48670(19) 0.45142(13) 0.50578(11) 0.0256(5) Uani 1 1 d . . . . .
O15 O 0.3129(2) 0.46119(15) 0.50368(13) 0.0388(8) Uani 1 1 d . . . . .
N7 N 0.7243(2) 0.45681(15) 0.45448(13) 0.0207(6) Uani 1 1 d . . . . .
N8 N 0.8417(2) 0.55081(15) 0.51570(13) 0.0215(6) Uani 1 1 d . . . . .
N9 N 0.6068(2) 0.56883(14) 0.38043(13) 0.0215(6) Uani 1 1 d . . . . .
N10 N 0.6019(3) 0.70257(15) 0.49025(13) 0.0259(7) Uani 1 1 d . . . . .
N11 N 0.6371(3) 0.63508(16) 0.63991(14) 0.0274(7) Uani 1 1 d . . . . .
N12 N 0.6124(3) 0.45077(17) 0.62419(13) 0.0270(6) Uani 1 1 d . . . . .
N13 N 0.4020(2) 0.48580(16) 0.50986(13) 0.0243(7) Uani 1 1 d . . . . .
N1 N 0.2835(2) 0.39757(15) 0.31001(13) 0.0221(6) Uani 1 1 d . . . . .
N2 N 0.2280(2) 0.39691(15) 0.19259(13) 0.0211(6) Uani 1 1 d . . . . .
N3 N 0.4122(2) 0.48614(15) 0.22910(14) 0.0239(7) Uani 1 1 d . . . . .
N4 N 0.2426(2) 0.55394(17) 0.18596(13) 0.0247(6) Uani 1 1 d . . . . .
N5 N 0.0804(2) 0.48535(14) 0.27594(13) 0.0186(6) Uani 1 1 d . . . . .
N6 N 0.2463(2) 0.55230(16) 0.32234(12) 0.0201(5) Uani 1 1 d . . . . .
C1 C 0.3145(3) 0.3992(2) 0.36768(17) 0.0286(9) Uani 1 1 d . . . . .
H1A H 0.30813 0.439802 0.389206 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3559(4) 0.3446(2) 0.39803(19) 0.0376(11) Uani 1 1 d . . . . .
H2A H 0.377131 0.347935 0.439308 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3656(4) 0.2858(2) 0.36747(19) 0.0447(12) Uani 1 1 d . . . . .
H3A H 0.395696 0.248287 0.38716 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3310(4) 0.2811(2) 0.3067(2) 0.0362(10) Uani 1 1 d . . . . .
C5 C 0.3349(4) 0.2215(2) 0.2716(2) 0.0466(13) Uani 1 1 d . . . . .
H5A H 0.361626 0.182124 0.289623 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3015(4) 0.2201(2) 0.2135(2) 0.0416(11) Uani 1 1 d . . . . .
H6A H 0.303401 0.179538 0.191676 0.05 Uiso 1 1 calc R U . . .
C7 C 0.2630(3) 0.27883(19) 0.18427(18) 0.0299(9) Uani 1 1 d . . . . .
C8 C 0.2297(3) 0.2808(2) 0.12321(18) 0.0305(9) Uani 1 1 d . . . . .
H8A H 0.230722 0.241784 0.099165 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1957(3) 0.3399(2) 0.09883(18) 0.0300(9) Uani 1 1 d . . . . .
H9A H 0.171775 0.342024 0.057968 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1969(3) 0.3966(2) 0.13493(17) 0.0257(8) Uani 1 1 d . . . . .
H10A H 0.17426 0.437245 0.117355 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2597(3) 0.33817(18) 0.21715(17) 0.0228(7) Uani 1 1 d . . . . .
C12 C 0.2919(3) 0.33898(19) 0.27979(18) 0.0255(8) Uani 1 1 d . . . . .
C13 C 0.4945(3) 0.4502(2) 0.2485(2) 0.0329(9) Uani 1 1 d . . . . .
H13A H 0.48193 0.417896 0.278957 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5986(3) 0.4577(2) 0.2263(2) 0.0423(12) Uani 1 1 d . . . . .
H14A H 0.655014 0.430325 0.240908 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6181(4) 0.5045(2) 0.1836(2) 0.0433(11) Uani 1 1 d . . . . .
H15A H 0.688633 0.510206 0.168242 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5346(3) 0.5443(2) 0.16224(19) 0.0343(10) Uani 1 1 d . . . . .
C17 C 0.5490(4) 0.5945(2) 0.1176(2) 0.0445(13) Uani 1 1 d . . . . .
H17A H 0.618723 0.603116 0.102068 0.053 Uiso 1 1 calc R U . . .
C18 C 0.4651(4) 0.6296(2) 0.0972(2) 0.0443(13) Uani 1 1 d . . . . .
H18A H 0.477066 0.662971 0.06761 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3569(4) 0.6182(2) 0.11875(18) 0.0367(11) Uani 1 1 d . . . . .
C20 C 0.2665(5) 0.6520(2) 0.0989(2) 0.0469(13) Uani 1 1 d . . . . .
H20A H 0.273561 0.685672 0.069014 0.056 Uiso 1 1 calc R U . . .
C21 C 0.1673(4) 0.6375(2) 0.1219(2) 0.0455(13) Uani 1 1 d . . . . .
H21A H 0.105623 0.660858 0.108438 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1586(4) 0.5874(2) 0.16549(19) 0.0325(10) Uani 1 1 d . . . . .
H22A H 0.08959 0.577048 0.181107 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3415(3) 0.56933(18) 0.16316(17) 0.0255(9) Uani 1 1 d . . . . .
C24 C 0.4311(3) 0.53256(19) 0.18563(18) 0.0270(9) Uani 1 1 d . . . . .
C25 C -0.0008(3) 0.4501(2) 0.25396(17) 0.0241(7) Uani 1 1 d . . . . .
H25A H 0.014423 0.414519 0.227154 0.029 Uiso 1 1 calc R U . . .
C26 C -0.1078(3) 0.46336(19) 0.26868(16) 0.0284(9) Uani 1 1 d . . . . .
H26A H -0.163681 0.437104 0.252017 0.034 Uiso 1 1 calc R U . . .
C27 C -0.1313(3) 0.51441(19) 0.30727(17) 0.0292(8) Uani 1 1 d . . . . .
H27A H -0.203795 0.524554 0.316699 0.035 Uiso 1 1 calc R U . . .
C28 C -0.0475(3) 0.5518(2) 0.33293(15) 0.0220(7) Uani 1 1 d . . . . .
C29 C -0.0639(3) 0.60494(19) 0.37511(17) 0.0263(8) Uani 1 1 d . . . . .
H29A H -0.134788 0.616915 0.386469 0.032 Uiso 1 1 calc R U . . .
C30 C 0.0201(3) 0.63813(19) 0.39886(17) 0.0258(8) Uani 1 1 d . . . . .
H30A H 0.007251 0.673466 0.426351 0.031 Uiso 1 1 calc R U . . .
C31 C 0.1285(3) 0.62119(17) 0.38347(15) 0.0235(7) Uani 1 1 d . . . . .
C32 C 0.2191(3) 0.6519(2) 0.40910(17) 0.0273(9) Uani 1 1 d . . . . .
H32A H 0.210792 0.68587 0.438506 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3193(3) 0.6323(2) 0.39132(18) 0.0295(9) Uani 1 1 d . . . . .
H33A H 0.381242 0.652046 0.408749 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3295(3) 0.5829(2) 0.34702(18) 0.0261(8) Uani 1 1 d . . . . .
H34A H 0.399452 0.570716 0.334102 0.031 Uiso 1 1 calc R U . . .
C35 C 0.1465(3) 0.57066(17) 0.34098(15) 0.0200(8) Uani 1 1 d . . . . .
C36 C 0.0576(3) 0.53507(17) 0.31535(16) 0.0196(7) Uani 1 1 d . . . . .
C37 C 0.6705(3) 0.41169(19) 0.42317(17) 0.0261(8) Uani 1 1 d . . . . .
H37A H 0.594514 0.415149 0.422156 0.031 Uiso 1 1 calc R U . . .
C38 C 0.7179(3) 0.3595(2) 0.39165(18) 0.0298(9) Uani 1 1 d . . . . .
H38A H 0.675143 0.328912 0.369589 0.036 Uiso 1 1 calc R U . . .
C39 C 0.8266(3) 0.3532(2) 0.39307(18) 0.0293(9) Uani 1 1 d . . . . .
H39A H 0.860604 0.317731 0.372362 0.035 Uiso 1 1 calc R U . . .
C40 C 0.8882(3) 0.39976(17) 0.42544(16) 0.0245(8) Uani 1 1 d . . . . .
C41 C 1.0031(3) 0.3965(2) 0.42706(19) 0.0304(9) Uani 1 1 d . . . . .
H41A H 1.039369 0.362108 0.405938 0.036 Uiso 1 1 calc R U . . .
C42 C 1.0598(3) 0.4418(2) 0.45837(17) 0.0288(8) Uani 1 1 d . . . . .
H42A H 1.135797 0.438573 0.459562 0.035 Uiso 1 1 calc R U . . .
C43 C 1.0077(3) 0.49472(17) 0.48987(15) 0.0218(7) Uani 1 1 d . . . . .
C44 C 1.0662(3) 0.54258(16) 0.52257(18) 0.0248(7) Uani 1 1 d . . . . .
H44A H 1.141926 0.539381 0.526066 0.03 Uiso 1 1 calc R U . . .
C45 C 1.0121(3) 0.59341(19) 0.54900(17) 0.0262(8) Uani 1 1 d . . . . .
H45A H 1.04991 0.626606 0.570801 0.031 Uiso 1 1 calc R U . . .
C46 C 0.9001(3) 0.59644(18) 0.54382(17) 0.0243(8) Uani 1 1 d . . . . .
H46A H 0.864037 0.633155 0.561406 0.029 Uiso 1 1 calc R U . . .
C47 C 0.8951(3) 0.49986(16) 0.48844(15) 0.0202(7) Uani 1 1 d . . . . .
C48 C 0.8341(3) 0.45114(18) 0.45569(15) 0.0204(7) Uani 1 1 d . . . . .
N14 N 0.4687(5) 0.2601(2) 0.5086(2) 0.0735(17) Uani 1 1 d . . . . .
N15 N 0.4336(4) 0.7178(2) 0.8240(2) 0.0611(13) Uani 1 1 d . . . . .
N16 N 0.3644(8) 0.7419(4) 0.2220(3) 0.163(4) Uani 1 1 d . . . . .
C49 C 0.5513(6) 0.2752(3) 0.5253(2) 0.0618(18) Uani 1 1 d . . . . .
C50 C 0.6579(6) 0.2934(3) 0.5469(2) 0.071(2) Uani 1 1 d . . . . .
H50A H 0.669745 0.274113 0.587121 0.107 Uiso 1 1 calc R U . . .
H50B H 0.663335 0.341757 0.54949 0.107 Uiso 1 1 calc R U . . .
H50C H 0.712088 0.276657 0.518635 0.107 Uiso 1 1 calc R U . . .
C51 C 0.4723(4) 0.7485(2) 0.7874(2) 0.0425(11) Uani 1 1 d . . . . .
C52 C 0.5204(6) 0.7881(3) 0.7404(3) 0.075(2) Uani 1 1 d . . . . .
H52A H 0.48736 0.83214 0.740088 0.113 Uiso 1 1 calc R U . . .
H52B H 0.509231 0.766757 0.70099 0.113 Uiso 1 1 calc R U . . .
H52C H 0.597508 0.792456 0.748118 0.113 Uiso 1 1 calc R U . . .
C53 C 0.3881(6) 0.7595(3) 0.2675(3) 0.078(2) Uani 1 1 d . . . . .
C54 C 0.4182(5) 0.7836(3) 0.3263(2) 0.0648(17) Uani 1 1 d . . . . .
H54A H 0.48299 0.810773 0.322671 0.097 Uiso 1 1 calc R U . . .
H54B H 0.432286 0.746108 0.353286 0.097 Uiso 1 1 calc R U . . .
H54C H 0.359788 0.810506 0.342951 0.097 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 O13 2.612(2) . ?
La1 O4 2.626(2) . ?
La1 O8 2.637(3) . ?
La1 O11 2.642(3) . ?
La1 O1 2.660(3) . ?
La1 O5 2.686(3) . ?
La1 O2 2.692(3) . ?
La1 O14 2.695(3) . ?
La1 O10 2.710(3) . ?
La1 O7 2.719(3) . ?
La1 N8 2.746(3) . ?
La1 N7 2.761(3) . ?
Co1 N1 2.113(3) . ?
Co1 N5 2.121(3) . ?
Co1 N4 2.127(3) . ?
Co1 N2 2.131(3) . ?
Co1 N6 2.133(3) . ?
Co1 N3 2.154(3) . ?
O1 N9 1.262(4) . ?
O2 N9 1.266(4) . ?
O3 N9 1.235(4) . ?
O4 N10 1.265(4) . ?
O5 N10 1.265(4) . ?
O6 N10 1.234(4) . ?
O7 N11 1.263(4) . ?
O8 N11 1.270(4) . ?
O9 N11 1.231(4) . ?
O10 N12 1.251(4) . ?
O11 N12 1.283(4) . ?
O12 N12 1.232(4) . ?
O13 N13 1.268(4) . ?
O14 N13 1.268(4) . ?
O15 N13 1.224(4) . ?
N7 C37 1.326(5) . ?
N7 C48 1.375(4) . ?
N8 C46 1.328(4) . ?
N8 C47 1.365(4) . ?
N1 C1 1.329(5) . ?
N1 C12 1.362(5) . ?
N2 C10 1.329(5) . ?
N2 C11 1.363(4) . ?
N3 C13 1.328(5) . ?
N3 C24 1.361(5) . ?
N4 C22 1.327(5) . ?
N4 C23 1.368(5) . ?
N5 C25 1.329(4) . ?
N5 C36 1.358(4) . ?
N6 C34 1.324(5) . ?
N6 C35 1.363(4) . ?
C1 C2 1.390(5) . ?
C1 H1A 0.95 . ?
C2 C3 1.371(6) . ?
C2 H2A 0.95 . ?
C3 C4 1.410(6) . ?
C3 H3A 0.95 . ?
C4 C12 1.399(5) . ?
C4 C5 1.432(6) . ?
C5 C6 1.346(6) . ?
C5 H5A 0.95 . ?
C6 C7 1.434(6) . ?
C6 H6A 0.95 . ?
C7 C11 1.401(5) . ?
C7 C8 1.409(6) . ?
C8 C9 1.376(6) . ?
C8 H8A 0.95 . ?
C9 C10 1.395(5) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.438(5) . ?
C13 C14 1.396(5) . ?
C13 H13A 0.95 . ?
C14 C15 1.356(6) . ?
C14 H14A 0.95 . ?
C15 C16 1.399(6) . ?
C15 H15A 0.95 . ?
C16 C24 1.410(5) . ?
C16 C17 1.424(7) . ?
C17 C18 1.342(7) . ?
C17 H17A 0.95 . ?
C18 C19 1.449(6) . ?
C18 H18A 0.95 . ?
C19 C20 1.390(7) . ?
C19 C23 1.404(5) . ?
C20 C21 1.369(7) . ?
C20 H20A 0.95 . ?
C21 C22 1.399(6) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.431(6) . ?
C25 C26 1.399(5) . ?
C25 H25A 0.95 . ?
C26 C27 1.368(5) . ?
C26 H26A 0.95 . ?
C27 C28 1.408(5) . ?
C27 H27A 0.95 . ?
C28 C36 1.409(5) . ?
C28 C29 1.435(5) . ?
C29 C30 1.350(5) . ?
C29 H29A 0.95 . ?
C30 C31 1.435(5) . ?
C30 H30A 0.95 . ?
C31 C35 1.403(5) . ?
C31 C32 1.407(5) . ?
C32 C33 1.367(5) . ?
C32 H32A 0.95 . ?
C33 C34 1.403(6) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.437(5) . ?
C37 C38 1.394(5) . ?
C37 H37A 0.95 . ?
C38 C39 1.363(5) . ?
C38 H38A 0.95 . ?
C39 C40 1.408(5) . ?
C39 H39A 0.95 . ?
C40 C48 1.406(5) . ?
C40 C41 1.435(6) . ?
C41 C42 1.348(6) . ?
C41 H41A 0.95 . ?
C42 C43 1.431(5) . ?
C42 H42A 0.95 . ?
C43 C47 1.409(5) . ?
C43 C44 1.409(5) . ?
C44 C45 1.359(5) . ?
C44 H44A 0.95 . ?
C45 C46 1.403(5) . ?
C45 H45A 0.95 . ?
C46 H46A 0.95 . ?
C47 C48 1.438(5) . ?
N14 C49 1.137(8) . ?
N15 C51 1.126(6) . ?
N16 C53 1.105(7) . ?
C49 C50 1.459(9) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 C52 1.442(7) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C54 1.433(8) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?

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 La1 O4 66.17(8) . . ?
O13 La1 O8 115.83(8) . . ?
O4 La1 O8 101.80(9) . . ?
O13 La1 O11 105.25(8) . . ?
O4 La1 O11 165.61(8) . . ?
O8 La1 O11 70.82(9) . . ?
O13 La1 O1 66.58(8) . . ?
O4 La1 O1 68.15(8) . . ?
O8 La1 O1 168.29(8) . . ?
O11 La1 O1 120.31(8) . . ?
O13 La1 O5 111.34(8) . . ?
O4 La1 O5 48.16(7) . . ?
O8 La1 O5 67.78(8) . . ?
O11 La1 O5 133.38(8) . . ?
O1 La1 O5 100.55(8) . . ?
O13 La1 O2 108.08(8) . . ?
O4 La1 O2 65.40(9) . . ?
O8 La1 O2 123.51(8) . . ?
O11 La1 O2 129.00(8) . . ?
O1 La1 O2 47.63(8) . . ?
O5 La1 O2 64.18(8) . . ?
O13 La1 O14 48.17(8) . . ?
O4 La1 O14 108.43(8) . . ?
O8 La1 O14 127.84(8) . . ?
O11 La1 O14 69.51(8) . . ?
O1 La1 O14 62.91(7) . . ?
O5 La1 O14 156.53(8) . . ?
O2 La1 O14 107.62(8) . . ?
O13 La1 O10 67.60(8) . . ?
O4 La1 O10 118.19(9) . . ?
O8 La1 O10 65.54(8) . . ?
O11 La1 O10 47.72(8) . . ?
O1 La1 O10 123.95(8) . . ?
O5 La1 O10 125.25(8) . . ?
O2 La1 O10 170.31(8) . . ?
O14 La1 O10 62.88(8) . . ?
O13 La1 O7 73.25(8) . . ?
O4 La1 O7 65.42(9) . . ?
O8 La1 O7 47.65(8) . . ?
O11 La1 O7 101.53(8) . . ?
O1 La1 O7 127.50(8) . . ?
O5 La1 O7 64.28(8) . . ?
O2 La1 O7 124.37(9) . . ?
O14 La1 O7 111.12(8) . . ?
O10 La1 O7 63.60(9) . . ?
O13 La1 N8 174.91(8) . . ?
O4 La1 N8 117.46(8) . . ?
O8 La1 N8 67.61(9) . . ?
O11 La1 N8 71.95(8) . . ?
O1 La1 N8 110.87(8) . . ?
O5 La1 N8 73.23(8) . . ?
O2 La1 N8 71.54(8) . . ?
O14 La1 N8 126.86(8) . . ?
O10 La1 N8 111.95(9) . . ?
O7 La1 N8 111.30(9) . . ?
O13 La1 N7 115.09(8) . . ?
O4 La1 N7 128.71(9) . . ?
O8 La1 N7 118.76(9) . . ?
O11 La1 N7 64.91(8) . . ?
O1 La1 N7 67.09(8) . . ?
O5 La1 N7 119.71(8) . . ?
O2 La1 N7 66.36(8) . . ?
O14 La1 N7 71.12(8) . . ?
O10 La1 N7 107.00(8) . . ?
O7 La1 N7 165.10(9) . . ?
N8 La1 N7 59.95(9) . . ?
N1 Co1 N5 97.44(12) . . ?
N1 Co1 N4 166.17(12) . . ?
N5 Co1 N4 95.88(12) . . ?
N1 Co1 N2 78.30(11) . . ?
N5 Co1 N2 95.83(11) . . ?
N4 Co1 N2 96.64(11) . . ?
N1 Co1 N6 96.63(11) . . ?
N5 Co1 N6 77.94(11) . . ?
N4 Co1 N6 89.81(11) . . ?
N2 Co1 N6 171.50(12) . . ?
N1 Co1 N3 89.08(12) . . ?
N5 Co1 N3 172.05(12) . . ?
N4 Co1 N3 77.97(12) . . ?
N2 Co1 N3 89.93(11) . . ?
N6 Co1 N3 96.86(11) . . ?
N9 O1 La1 98.23(19) . . ?
N9 O2 La1 96.58(19) . . ?
N10 O4 La1 98.33(19) . . ?
N10 O5 La1 95.47(19) . . ?
N11 O7 La1 95.5(2) . . ?
N11 O8 La1 99.3(2) . . ?
N12 O10 La1 96.1(2) . . ?
N12 O11 La1 98.5(2) . . ?
N13 O13 La1 99.17(18) . . ?
N13 O14 La1 95.2(2) . . ?
C37 N7 C48 117.2(3) . . ?
C37 N7 La1 122.0(2) . . ?
C48 N7 La1 120.7(2) . . ?
C46 N8 C47 117.5(3) . . ?
C46 N8 La1 120.8(2) . . ?
C47 N8 La1 121.6(2) . . ?
O3 N9 O1 121.1(3) . . ?
O3 N9 O2 121.4(3) . . ?
O1 N9 O2 117.5(3) . . ?
O6 N10 O5 121.3(3) . . ?
O6 N10 O4 120.7(3) . . ?
O5 N10 O4 118.0(3) . . ?
O9 N11 O7 121.9(3) . . ?
O9 N11 O8 120.7(3) . . ?
O7 N11 O8 117.5(3) . . ?
O12 N12 O10 122.5(3) . . ?
O12 N12 O11 120.1(4) . . ?
O10 N12 O11 117.4(3) . . ?
O15 N13 O14 121.7(3) . . ?
O15 N13 O13 120.9(3) . . ?
O14 N13 O13 117.4(3) . . ?
C1 N1 C12 117.9(3) . . ?
C1 N1 Co1 127.8(3) . . ?
C12 N1 Co1 113.5(2) . . ?
C10 N2 C11 117.5(3) . . ?
C10 N2 Co1 129.2(3) . . ?
C11 N2 Co1 113.2(2) . . ?
C13 N3 C24 117.9(3) . . ?
C13 N3 Co1 129.0(3) . . ?
C24 N3 Co1 113.0(3) . . ?
C22 N4 C23 118.1(4) . . ?
C22 N4 Co1 128.0(3) . . ?
C23 N4 Co1 113.9(3) . . ?
C25 N5 C36 118.0(3) . . ?
C25 N5 Co1 128.1(2) . . ?
C36 N5 Co1 113.8(2) . . ?
C34 N6 C35 117.7(3) . . ?
C34 N6 Co1 128.7(3) . . ?
C35 N6 Co1 113.6(2) . . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C12 C4 C3 117.0(4) . . ?
C12 C4 C5 119.0(4) . . ?
C3 C4 C5 124.1(4) . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C11 C7 C8 117.5(4) . . ?
C11 C7 C6 119.0(4) . . ?
C8 C7 C6 123.5(4) . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C8 C9 C10 119.1(4) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
N2 C10 C9 123.5(4) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
N2 C11 C7 123.2(3) . . ?
N2 C11 C12 116.9(3) . . ?
C7 C11 C12 119.9(3) . . ?
N1 C12 C4 123.1(4) . . ?
N1 C12 C11 117.2(3) . . ?
C4 C12 C11 119.7(4) . . ?
N3 C13 C14 123.3(4) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C24 117.5(4) . . ?
C15 C16 C17 123.2(4) . . ?
C24 C16 C17 119.3(4) . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 122.2(4) . . ?
C17 C18 H18A 118.9 . . ?
C19 C18 H18A 118.9 . . ?
C20 C19 C23 117.0(4) . . ?
C20 C19 C18 125.1(4) . . ?
C23 C19 C18 117.9(4) . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 118.7(5) . . ?
C20 C21 H21A 120.7 . . ?
C22 C21 H21A 120.7 . . ?
N4 C22 C21 122.7(4) . . ?
N4 C22 H22A 118.6 . . ?
C21 C22 H22A 118.6 . . ?
N4 C23 C19 122.7(4) . . ?
N4 C23 C24 117.3(3) . . ?
C19 C23 C24 120.0(4) . . ?
N3 C24 C16 122.2(4) . . ?
N3 C24 C23 117.8(3) . . ?
C16 C24 C23 120.0(4) . . ?
N5 C25 C26 122.7(4) . . ?
N5 C25 H25A 118.7 . . ?
C26 C25 H25A 118.7 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 119.6(4) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C27 C28 C36 116.9(4) . . ?
C27 C28 C29 123.8(3) . . ?
C36 C28 C29 119.4(3) . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C31 121.4(4) . . ?
C29 C30 H30A 119.3 . . ?
C31 C30 H30A 119.3 . . ?
C35 C31 C32 117.4(4) . . ?
C35 C31 C30 118.8(4) . . ?
C32 C31 C30 123.8(3) . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C32 C33 C34 119.2(4) . . ?
C32 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
N6 C34 C33 123.2(4) . . ?
N6 C34 H34A 118.4 . . ?
C33 C34 H34A 118.4 . . ?
N6 C35 C31 123.0(3) . . ?
N6 C35 C36 116.8(3) . . ?
C31 C35 C36 120.2(3) . . ?
N5 C36 C28 123.2(3) . . ?
N5 C36 C35 117.4(3) . . ?
C28 C36 C35 119.3(3) . . ?
N7 C37 C38 124.4(4) . . ?
N7 C37 H37A 117.8 . . ?
C38 C37 H37A 117.8 . . ?
C39 C38 C37 118.8(4) . . ?
C39 C38 H38A 120.6 . . ?
C37 C38 H38A 120.6 . . ?
C38 C39 C40 119.5(4) . . ?
C38 C39 H39A 120.2 . . ?
C40 C39 H39A 120.2 . . ?
C48 C40 C39 118.1(4) . . ?
C48 C40 C41 120.1(3) . . ?
C39 C40 C41 121.8(4) . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C41 C42 C43 121.2(3) . . ?
C41 C42 H42A 119.4 . . ?
C43 C42 H42A 119.4 . . ?
C47 C43 C44 118.5(3) . . ?
C47 C43 C42 119.8(3) . . ?
C44 C43 C42 121.7(3) . . ?
C45 C44 C43 118.7(3) . . ?
C45 C44 H44A 120.6 . . ?
C43 C44 H44A 120.6 . . ?
C44 C45 C46 119.5(3) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
N8 C46 C45 123.6(3) . . ?
N8 C46 H46A 118.2 . . ?
C45 C46 H46A 118.2 . . ?
N8 C47 C43 122.1(3) . . ?
N8 C47 C48 118.6(3) . . ?
C43 C47 C48 119.2(3) . . ?
N7 C48 C40 122.0(3) . . ?
N7 C48 C47 118.7(3) . . ?
C40 C48 C47 119.3(3) . . ?
N14 C49 C50 179.0(6) . . ?
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 179.3(6) . . ?
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 178.9(8) . . ?
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 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoSmPhen_3MeCN_300K
_database_code_depnum_ccdc_archive 'CCDC 2313465'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2023-12-09T15:15:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, C12 H8 N7 O15 Sm, 3(C2 H3 N)'
_chemical_formula_sum            'C54 H41 Co N16 O15 Sm'
_chemical_formula_weight         1363.31
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.4812(7)
_cell_length_b                   20.2883(13)
_cell_length_c                   22.2801(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5641.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9501
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.27

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             2744
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.487   20.287   22.297   89.998   90.000   89.995
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.408
_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_absorpt_correction_T_min  0.3753
_exptl_absorpt_correction_T_max  0.492
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.849

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_number            111377
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.086
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_coverage         0.827
_reflns_number_total             14012
_reflns_number_gt                12726
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;w=1/[σ²(Fo²)+(0.0200P)²+1.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14012
_refine_ls_number_parameters     787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5307 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(5)
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.047

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Sm Sm -0.1638 3.4418 '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_
_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
Sm1 Sm 0.37864(2) 0.44469(2) 0.48118(2) 0.03618(5) Uani 1 1 d . . . . .
Co1 Co 0.75137(4) 0.51971(2) 0.74667(2) 0.03560(11) Uani 1 1 d . . . . .
O1 O 0.4592(2) 0.45895(14) 0.58742(13) 0.0447(7) Uani 1 1 d . . . . .
O2 O 0.3106(2) 0.40569(16) 0.58760(14) 0.0496(7) Uani 1 1 d . . . . .
O3 O 0.3945(3) 0.42276(18) 0.67153(14) 0.0637(9) Uani 1 1 d . . . . .
O4 O 0.4699(2) 0.33959(14) 0.51927(17) 0.0547(7) Uani 1 1 d . . . . .
O5 O 0.3104(2) 0.32230(15) 0.48637(16) 0.0538(7) Uani 1 1 d . . . . .
O6 O 0.4049(3) 0.24047(15) 0.51995(19) 0.0786(11) Uani 1 1 d . . . . .
O7 O 0.4525(3) 0.36469(19) 0.39459(18) 0.0671(10) Uani 1 1 d . . . . .
O8 O 0.2962(3) 0.40608(17) 0.38181(15) 0.0549(8) Uani 1 1 d . . . . .
O9 O 0.3579(4) 0.3369(2) 0.31713(17) 0.0947(14) Uani 1 1 d . . . . .
O10 O 0.4582(3) 0.50279(16) 0.38121(15) 0.0550(8) Uani 1 1 d . . . . .
O11 O 0.3152(2) 0.54390(16) 0.42003(14) 0.0517(7) Uani 1 1 d . . . . .
O12 O 0.3878(4) 0.5902(2) 0.34232(17) 0.0802(11) Uani 1 1 d . . . . .
O13 O 0.5814(2) 0.44844(16) 0.47932(14) 0.0492(6) Uani 1 1 d . . . . .
O14 O 0.5142(2) 0.54417(15) 0.49629(13) 0.0514(7) Uani 1 1 d . . . . .
O15 O 0.6862(2) 0.5313(2) 0.49660(18) 0.0749(11) Uani 1 1 d . . . . .
N7 N 0.2807(2) 0.54022(16) 0.54473(16) 0.0409(8) Uani 1 1 d . . . . .
N8 N 0.1649(2) 0.44681(16) 0.48378(15) 0.0402(6) Uani 1 1 d . . . . .
N9 N 0.3883(3) 0.42880(15) 0.61664(15) 0.0424(7) Uani 1 1 d . . . . .
N10 N 0.3949(3) 0.29948(17) 0.50873(16) 0.0494(9) Uani 1 1 d . . . . .
N11 N 0.3688(4) 0.36774(19) 0.36373(16) 0.0536(9) Uani 1 1 d . . . . .
N12 N 0.3882(3) 0.5464(2) 0.37991(16) 0.0527(9) Uani 1 1 d . . . . .
N13 N 0.5957(2) 0.50878(19) 0.49090(15) 0.0458(8) Uani 1 1 d . . . . .
N1 N 0.7149(3) 0.60024(17) 0.68969(16) 0.0434(8) Uani 1 1 d . . . . .
N2 N 0.7685(2) 0.60160(16) 0.80640(15) 0.0404(7) Uani 1 1 d . . . . .
N3 N 0.5843(3) 0.51173(18) 0.76993(17) 0.0468(8) Uani 1 1 d . . . . .
N4 N 0.7539(3) 0.44592(19) 0.81424(15) 0.0451(7) Uani 1 1 d . . . . .
N5 N 0.9164(2) 0.51243(16) 0.72468(15) 0.0379(7) Uani 1 1 d . . . . .
N6 N 0.7505(2) 0.44620(18) 0.67817(14) 0.0402(7) Uani 1 1 d . . . . .
C1 C 0.6860(4) 0.5983(2) 0.6324(2) 0.0527(11) Uani 1 1 d . . . . .
H1A H 0.692627 0.558585 0.611871 0.063 Uiso 1 1 calc R U . . .
C2 C 0.6464(5) 0.6525(3) 0.6017(2) 0.0718(15) Uani 1 1 d . . . . .
H2A H 0.625475 0.649001 0.561797 0.086 Uiso 1 1 calc R U . . .
C3 C 0.6387(5) 0.7111(3) 0.6314(3) 0.0799(17) Uani 1 1 d . . . . .
H3A H 0.611915 0.747913 0.61154 0.096 Uiso 1 1 calc R U . . .
C4 C 0.6710(5) 0.7163(2) 0.6917(2) 0.0654(14) Uani 1 1 d . . . . .
C5 C 0.6676(6) 0.7757(3) 0.7260(3) 0.087(2) Uani 1 1 d . . . . .
H5A H 0.642909 0.81417 0.707948 0.105 Uiso 1 1 calc R U . . .
C6 C 0.6989(5) 0.7777(3) 0.7836(3) 0.0806(18) Uani 1 1 d . . . . .
H6A H 0.696741 0.817327 0.804466 0.097 Uiso 1 1 calc R U . . .
C7 C 0.7357(4) 0.7190(2) 0.8131(2) 0.0565(12) Uani 1 1 d . . . . .
C8 C 0.7661(4) 0.7172(3) 0.8737(2) 0.0626(13) Uani 1 1 d . . . . .
H8A H 0.763718 0.755359 0.896715 0.075 Uiso 1 1 calc R U . . .
C9 C 0.7991(4) 0.6594(3) 0.8986(2) 0.0600(12) Uani 1 1 d . . . . .
H9A H 0.821464 0.657982 0.938432 0.072 Uiso 1 1 calc R U . . .
C10 C 0.7989(3) 0.6023(2) 0.8637(2) 0.0484(10) Uani 1 1 d . . . . .
H10A H 0.82096 0.562935 0.881185 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7377(3) 0.6597(2) 0.7815(2) 0.0441(9) Uani 1 1 d . . . . .
C12 C 0.7070(3) 0.6585(2) 0.7190(2) 0.0467(10) Uani 1 1 d . . . . .
C13 C 0.5023(3) 0.5467(3) 0.7499(3) 0.0630(13) Uani 1 1 d . . . . .
H13A H 0.515097 0.577672 0.719923 0.076 Uiso 1 1 calc R U . . .
C14 C 0.3981(4) 0.5399(3) 0.7710(3) 0.0776(17) Uani 1 1 d . . . . .
H14A H 0.343043 0.565886 0.75582 0.093 Uiso 1 1 calc R U . . .
C15 C 0.3789(5) 0.4947(3) 0.8138(3) 0.0794(17) Uani 1 1 d . . . . .
H15A H 0.309621 0.489431 0.82842 0.095 Uiso 1 1 calc R U . . .
C16 C 0.4617(4) 0.4556(3) 0.8369(2) 0.0626(14) Uani 1 1 d . . . . .
C17 C 0.4475(6) 0.4068(3) 0.8814(3) 0.083(2) Uani 1 1 d . . . . .
H17A H 0.379056 0.39849 0.896118 0.1 Uiso 1 1 calc R U . . .
C18 C 0.5299(6) 0.3725(3) 0.9028(3) 0.0796(19) Uani 1 1 d . . . . .
H18A H 0.517855 0.340594 0.932017 0.096 Uiso 1 1 calc R U . . .
C19 C 0.6385(5) 0.3839(2) 0.8814(2) 0.0647(14) Uani 1 1 d . . . . .
C20 C 0.7293(6) 0.3508(3) 0.9023(3) 0.085(2) Uani 1 1 d . . . . .
H20A H 0.722121 0.318606 0.931785 0.103 Uiso 1 1 calc R U . . .
C21 C 0.8276(6) 0.3650(3) 0.8802(3) 0.0795(18) Uani 1 1 d . . . . .
H21A H 0.887713 0.342795 0.894304 0.095 Uiso 1 1 calc R U . . .
C22 C 0.8378(4) 0.4136(2) 0.8358(2) 0.0595(12) Uani 1 1 d . . . . .
H22A H 0.905597 0.423523 0.820979 0.071 Uiso 1 1 calc R U . . .
C23 C 0.6547(4) 0.4311(2) 0.83696(19) 0.0480(10) Uani 1 1 d . . . . .
C24 C 0.5659(3) 0.4669(2) 0.8135(2) 0.0477(11) Uani 1 1 d . . . . .
C25 C 0.9972(3) 0.5472(2) 0.7468(2) 0.0456(9) Uani 1 1 d . . . . .
H25A H 0.982368 0.581591 0.773052 0.055 Uiso 1 1 calc R U . . .
C26 C 1.1037(3) 0.5339(2) 0.7321(2) 0.0557(12) Uani 1 1 d . . . . .
H26A H 1.158563 0.559395 0.748242 0.067 Uiso 1 1 calc R U . . .
C27 C 1.1268(4) 0.4836(2) 0.6939(2) 0.0563(11) Uani 1 1 d . . . . .
H27A H 1.197726 0.473871 0.684646 0.068 Uiso 1 1 calc R U . . .
C28 C 1.0441(3) 0.4463(2) 0.66859(18) 0.0434(9) Uani 1 1 d . . . . .
C29 C 1.0599(3) 0.3939(2) 0.6266(2) 0.0507(11) Uani 1 1 d . . . . .
H29A H 1.129232 0.382094 0.615672 0.061 Uiso 1 1 calc R U . . .
C30 C 0.9769(4) 0.3614(2) 0.6028(2) 0.0512(11) Uani 1 1 d . . . . .
H30A H 0.98978 0.327262 0.575825 0.061 Uiso 1 1 calc R U . . .
C31 C 0.8684(4) 0.3779(2) 0.61784(18) 0.0446(9) Uani 1 1 d . . . . .
C32 C 0.7778(4) 0.3479(2) 0.5919(2) 0.0565(12) Uani 1 1 d . . . . .
H32A H 0.785873 0.314922 0.563208 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6790(4) 0.3675(2) 0.6091(2) 0.0569(12) Uani 1 1 d . . . . .
H33A H 0.618565 0.348665 0.591671 0.068 Uiso 1 1 calc R U . . .
C34 C 0.6677(3) 0.4162(2) 0.6531(2) 0.0512(11) Uani 1 1 d . . . . .
H34A H 0.599078 0.427925 0.665201 0.061 Uiso 1 1 calc R U . . .
C35 C 0.8505(3) 0.42776(18) 0.65988(17) 0.0369(8) Uani 1 1 d . . . . .
C36 C 0.9387(3) 0.46325(18) 0.68540(17) 0.0372(8) Uani 1 1 d . . . . .
C37 C 0.3338(4) 0.5847(2) 0.5760(2) 0.0507(10) Uani 1 1 d . . . . .
H37A H 0.408088 0.581653 0.576795 0.061 Uiso 1 1 calc R U . . .
C38 C 0.2864(4) 0.6359(2) 0.6076(2) 0.0603(13) Uani 1 1 d . . . . .
H38A H 0.328149 0.665253 0.629521 0.072 Uiso 1 1 calc R U . . .
C39 C 0.1784(4) 0.6423(2) 0.6062(2) 0.0593(12) Uani 1 1 d . . . . .
H39A H 0.145144 0.676767 0.62645 0.071 Uiso 1 1 calc R U . . .
C40 C 0.1167(4) 0.59627(19) 0.57366(19) 0.0471(9) Uani 1 1 d . . . . .
C41 C 0.0020(4) 0.5990(2) 0.5714(2) 0.0591(13) Uani 1 1 d . . . . .
H41A H -0.03398 0.632419 0.59165 0.071 Uiso 1 1 calc R U . . .
C42 C -0.0540(3) 0.5539(3) 0.5406(2) 0.0558(11) Uani 1 1 d . . . . .
H42A H -0.12837 0.556765 0.539619 0.067 Uiso 1 1 calc R U . . .
C43 C -0.0019(3) 0.5019(2) 0.50931(19) 0.0452(9) Uani 1 1 d . . . . .
C44 C -0.0589(3) 0.4543(2) 0.4768(2) 0.0513(10) Uani 1 1 d . . . . .
H44A H -0.13298 0.457242 0.473065 0.062 Uiso 1 1 calc R U . . .
C45 C -0.0050(3) 0.4039(2) 0.4508(2) 0.0521(11) Uani 1 1 d . . . . .
H45A H -0.041744 0.37122 0.429947 0.062 Uiso 1 1 calc R U . . .
C46 C 0.1068(3) 0.4014(2) 0.4556(2) 0.0481(10) Uani 1 1 d . . . . .
H46A H 0.142415 0.366046 0.43817 0.058 Uiso 1 1 calc R U . . .
C47 C 0.1113(3) 0.49702(17) 0.51094(17) 0.0383(8) Uani 1 1 d . . . . .
C48 C 0.1709(3) 0.54557(19) 0.54353(17) 0.0389(8) Uani 1 1 d . . . . .
N14 N 0.5323(8) 0.7393(4) 0.4920(3) 0.133(3) Uani 1 1 d . . . . .
N15 N 0.5606(6) 0.2854(4) 0.1755(3) 0.122(3) Uani 1 1 d . . . . .
N16 N 0.6387(14) 0.2568(7) 0.7774(5) 0.287(9) Uani 1 1 d . . . . .
C49 C 0.4527(10) 0.7245(4) 0.4749(3) 0.110(3) Uani 1 1 d . . . . .
C50 C 0.3471(8) 0.7057(4) 0.4541(4) 0.133(4) Uani 1 1 d . . . . .
H50A H 0.326949 0.73309 0.420805 0.199 Uiso 1 1 calc R U . . .
H50B H 0.296248 0.711259 0.486073 0.199 Uiso 1 1 calc R U . . .
H50C H 0.347967 0.660443 0.441685 0.199 Uiso 1 1 calc R U . . .
C51 C 0.5250(6) 0.2544(3) 0.2114(3) 0.0824(18) Uani 1 1 d . . . . .
C52 C 0.4805(9) 0.2143(4) 0.2576(4) 0.134(4) Uani 1 1 d . . . . .
H52A H 0.510012 0.170703 0.254981 0.201 Uiso 1 1 calc R U . . .
H52B H 0.404113 0.212184 0.252807 0.201 Uiso 1 1 calc R U . . .
H52C H 0.497303 0.232986 0.296012 0.201 Uiso 1 1 calc R U . . .
C53 C 0.6163(11) 0.2387(5) 0.7337(4) 0.145(4) Uani 1 1 d . . . . .
C54 C 0.5858(8) 0.2166(4) 0.6763(4) 0.138(4) Uani 1 1 d . . . . .
H54A H 0.521377 0.190994 0.67943 0.206 Uiso 1 1 calc R U . . .
H54B H 0.641922 0.189902 0.65969 0.206 Uiso 1 1 calc R U . . .
H54C H 0.573336 0.25388 0.650718 0.206 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sm1 O13 2.532(3) . ?
Sm1 O11 2.556(3) . ?
Sm1 O4 2.562(3) . ?
Sm1 O8 2.564(3) . ?
Sm1 O1 2.588(3) . ?
Sm1 O5 2.628(3) . ?
Sm1 O2 2.640(3) . ?
Sm1 O14 2.655(3) . ?
Sm1 N8 2.669(3) . ?
Sm1 O7 2.684(4) . ?
Sm1 N7 2.693(3) . ?
Sm1 O10 2.708(3) . ?
Co1 N1 2.119(3) . ?
Co1 N5 2.123(3) . ?
Co1 N4 2.123(4) . ?
Co1 N6 2.134(3) . ?
Co1 N2 2.139(3) . ?
Co1 N3 2.155(3) . ?
O1 N9 1.257(4) . ?
O2 N9 1.257(4) . ?
O3 N9 1.232(4) . ?
O4 N10 1.262(4) . ?
O5 N10 1.255(4) . ?
O6 N10 1.229(4) . ?
O7 N11 1.251(5) . ?
O8 N11 1.260(5) . ?
O9 N11 1.220(5) . ?
O10 N12 1.242(5) . ?
O11 N12 1.277(5) . ?
O12 N12 1.221(5) . ?
O13 N13 1.264(5) . ?
O14 N13 1.250(4) . ?
O15 N13 1.226(4) . ?
N7 C37 1.318(5) . ?
N7 C48 1.375(5) . ?
N8 C46 1.329(5) . ?
N8 C47 1.361(5) . ?
N1 C1 1.326(5) . ?
N1 C12 1.354(5) . ?
N2 C10 1.332(5) . ?
N2 C11 1.359(5) . ?
N3 C13 1.323(6) . ?
N3 C24 1.350(6) . ?
N4 C22 1.325(6) . ?
N4 C23 1.371(5) . ?
N5 C25 1.325(5) . ?
N5 C36 1.356(5) . ?
N6 C34 1.323(5) . ?
N6 C35 1.366(5) . ?
C1 C2 1.387(6) . ?
C1 H1A 0.93 . ?
C2 C3 1.362(8) . ?
C2 H2A 0.93 . ?
C3 C4 1.408(7) . ?
C3 H3A 0.93 . ?
C4 C12 1.395(6) . ?
C4 C5 1.428(8) . ?
C5 C6 1.340(9) . ?
C5 H5A 0.93 . ?
C6 C7 1.437(7) . ?
C6 H6A 0.93 . ?
C7 C11 1.394(6) . ?
C7 C8 1.401(7) . ?
C8 C9 1.362(7) . ?
C8 H8A 0.93 . ?
C9 C10 1.396(6) . ?
C9 H9A 0.93 . ?
C10 H10A 0.93 . ?
C11 C12 1.444(6) . ?
C13 C14 1.389(7) . ?
C13 H13A 0.93 . ?
C14 C15 1.345(8) . ?
C14 H14A 0.93 . ?
C15 C16 1.400(8) . ?
C15 H15A 0.93 . ?
C16 C17 1.413(9) . ?
C16 C24 1.419(6) . ?
C17 C18 1.330(9) . ?
C17 H17A 0.93 . ?
C18 C19 1.455(8) . ?
C18 H18A 0.93 . ?
C19 C23 1.392(6) . ?
C19 C20 1.398(9) . ?
C20 C21 1.353(9) . ?
C20 H20A 0.93 . ?
C21 C22 1.404(7) . ?
C21 H21A 0.93 . ?
C22 H22A 0.93 . ?
C23 C24 1.425(6) . ?
C25 C26 1.395(6) . ?
C25 H25A 0.93 . ?
C26 C27 1.360(6) . ?
C26 H26A 0.93 . ?
C27 C28 1.398(6) . ?
C27 H27A 0.93 . ?
C28 C36 1.410(5) . ?
C28 C29 1.431(6) . ?
C29 C30 1.338(7) . ?
C29 H29A 0.93 . ?
C30 C31 1.434(6) . ?
C30 H30A 0.93 . ?
C31 C35 1.397(5) . ?
C31 C32 1.409(6) . ?
C32 C33 1.351(7) . ?
C32 H32A 0.93 . ?
C33 C34 1.398(6) . ?
C33 H33A 0.93 . ?
C34 H34A 0.93 . ?
C35 C36 1.433(5) . ?
C37 C38 1.387(6) . ?
C37 H37A 0.93 . ?
C38 C39 1.356(7) . ?
C38 H38A 0.93 . ?
C39 C40 1.410(6) . ?
C39 H39A 0.93 . ?
C40 C48 1.402(5) . ?
C40 C41 1.434(6) . ?
C41 C42 1.340(7) . ?
C41 H41A 0.93 . ?
C42 C43 1.422(6) . ?
C42 H42A 0.93 . ?
C43 C44 1.402(6) . ?
C43 C47 1.417(5) . ?
C44 C45 1.354(6) . ?
C44 H44A 0.93 . ?
C45 C46 1.400(6) . ?
C45 H45A 0.93 . ?
C46 H46A 0.93 . ?
C47 C48 1.432(5) . ?
N14 C49 1.106(12) . ?
N15 C51 1.110(8) . ?
N16 C53 1.076(12) . ?
C49 C50 1.449(13) . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C51 C52 1.424(10) . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
C53 C54 1.407(12) . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?

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 Sm1 O11 106.09(10) . . ?
O13 Sm1 O4 65.55(10) . . ?
O11 Sm1 O4 165.82(11) . . ?
O13 Sm1 O8 113.32(10) . . ?
O11 Sm1 O8 69.89(11) . . ?
O4 Sm1 O8 102.13(11) . . ?
O13 Sm1 O1 67.86(9) . . ?
O11 Sm1 O1 121.32(9) . . ?
O4 Sm1 O1 67.50(10) . . ?
O8 Sm1 O1 168.48(10) . . ?
O13 Sm1 O5 110.67(9) . . ?
O11 Sm1 O5 131.85(10) . . ?
O4 Sm1 O5 48.94(9) . . ?
O8 Sm1 O5 67.62(11) . . ?
O1 Sm1 O5 101.03(10) . . ?
O13 Sm1 O2 110.19(9) . . ?
O11 Sm1 O2 127.96(10) . . ?
O4 Sm1 O2 66.18(10) . . ?
O8 Sm1 O2 123.72(9) . . ?
O1 Sm1 O2 48.48(9) . . ?
O5 Sm1 O2 64.73(10) . . ?
O13 Sm1 O14 48.87(9) . . ?
O11 Sm1 O14 70.52(10) . . ?
O4 Sm1 O14 107.89(9) . . ?
O8 Sm1 O14 126.68(10) . . ?
O1 Sm1 O14 63.34(9) . . ?
O5 Sm1 O14 156.82(9) . . ?
O2 Sm1 O14 108.60(9) . . ?
O13 Sm1 N8 177.34(9) . . ?
O11 Sm1 N8 71.90(10) . . ?
O4 Sm1 N8 116.79(10) . . ?
O8 Sm1 N8 67.83(10) . . ?
O1 Sm1 N8 111.53(9) . . ?
O5 Sm1 N8 71.96(10) . . ?
O2 Sm1 N8 70.36(9) . . ?
O14 Sm1 N8 128.47(9) . . ?
O13 Sm1 O7 70.32(10) . . ?
O11 Sm1 O7 101.50(11) . . ?
O4 Sm1 O7 65.30(12) . . ?
O8 Sm1 O7 48.11(10) . . ?
O1 Sm1 O7 126.26(10) . . ?
O5 Sm1 O7 64.63(11) . . ?
O2 Sm1 O7 125.08(11) . . ?
O14 Sm1 O7 109.38(10) . . ?
N8 Sm1 O7 111.63(11) . . ?
O13 Sm1 N7 116.13(10) . . ?
O11 Sm1 N7 64.73(10) . . ?
O4 Sm1 N7 128.79(11) . . ?
O8 Sm1 N7 119.46(10) . . ?
O1 Sm1 N7 67.37(10) . . ?
O5 Sm1 N7 120.65(10) . . ?
O2 Sm1 N7 66.27(10) . . ?
O14 Sm1 N7 71.07(9) . . ?
N8 Sm1 N7 61.54(10) . . ?
O7 Sm1 N7 165.62(11) . . ?
O13 Sm1 O10 66.87(10) . . ?
O11 Sm1 O10 48.12(10) . . ?
O4 Sm1 O10 118.14(11) . . ?
O8 Sm1 O10 64.52(10) . . ?
O1 Sm1 O10 124.12(9) . . ?
O5 Sm1 O10 124.49(10) . . ?
O2 Sm1 O10 170.73(9) . . ?
O14 Sm1 O10 62.60(9) . . ?
N8 Sm1 O10 112.16(10) . . ?
O7 Sm1 O10 63.02(11) . . ?
N7 Sm1 O10 106.58(10) . . ?
N1 Co1 N5 97.12(13) . . ?
N1 Co1 N4 166.36(14) . . ?
N5 Co1 N4 95.75(13) . . ?
N1 Co1 N6 96.28(13) . . ?
N5 Co1 N6 77.95(12) . . ?
N4 Co1 N6 90.82(13) . . ?
N1 Co1 N2 78.19(13) . . ?
N5 Co1 N2 95.79(12) . . ?
N4 Co1 N2 96.03(13) . . ?
N6 Co1 N2 171.18(13) . . ?
N1 Co1 N3 89.66(14) . . ?
N5 Co1 N3 171.68(14) . . ?
N4 Co1 N3 77.93(14) . . ?
N6 Co1 N3 96.57(13) . . ?
N2 Co1 N3 90.30(13) . . ?
N9 O1 Sm1 98.4(2) . . ?
N9 O2 Sm1 95.9(2) . . ?
N10 O4 Sm1 98.3(2) . . ?
N10 O5 Sm1 95.4(2) . . ?
N11 O7 Sm1 94.5(3) . . ?
N11 O8 Sm1 100.1(3) . . ?
N12 O10 Sm1 94.1(2) . . ?
N12 O11 Sm1 100.5(2) . . ?
N13 O13 Sm1 99.6(2) . . ?
N13 O14 Sm1 94.0(2) . . ?
C37 N7 C48 117.2(4) . . ?
C37 N7 Sm1 122.9(3) . . ?
C48 N7 Sm1 119.9(3) . . ?
C46 N8 C47 117.4(3) . . ?
C46 N8 Sm1 121.6(3) . . ?
C47 N8 Sm1 120.9(2) . . ?
O3 N9 O2 121.5(3) . . ?
O3 N9 O1 121.3(3) . . ?
O2 N9 O1 117.3(3) . . ?
O6 N10 O5 121.7(4) . . ?
O6 N10 O4 121.0(4) . . ?
O5 N10 O4 117.3(3) . . ?
O9 N11 O7 122.4(5) . . ?
O9 N11 O8 120.5(5) . . ?
O7 N11 O8 117.1(4) . . ?
O12 N12 O10 122.5(4) . . ?
O12 N12 O11 120.3(4) . . ?
O10 N12 O11 117.2(4) . . ?
O15 N13 O14 121.7(4) . . ?
O15 N13 O13 120.8(4) . . ?
O14 N13 O13 117.5(3) . . ?
C1 N1 C12 118.1(4) . . ?
C1 N1 Co1 127.7(3) . . ?
C12 N1 Co1 113.6(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 128.8(3) . . ?
C24 N3 Co1 112.9(3) . . ?
C22 N4 C23 118.2(4) . . ?
C22 N4 Co1 128.1(3) . . ?
C23 N4 Co1 113.8(3) . . ?
C25 N5 C36 118.4(3) . . ?
C25 N5 Co1 128.0(3) . . ?
C36 N5 Co1 113.5(2) . . ?
C34 N6 C35 117.5(4) . . ?
C34 N6 Co1 128.9(3) . . ?
C35 N6 Co1 113.6(2) . . ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C12 C4 C3 116.4(5) . . ?
C12 C4 C5 119.1(5) . . ?
C3 C4 C5 124.5(5) . . ?
C6 C5 C4 121.8(5) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C11 C7 C8 117.4(4) . . ?
C11 C7 C6 119.2(5) . . ?
C8 C7 C6 123.4(5) . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 119.1(5) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
N2 C10 C9 122.9(4) . . ?
N2 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
N2 C11 C7 123.1(4) . . ?
N2 C11 C12 117.0(4) . . ?
C7 C11 C12 119.9(4) . . ?
N1 C12 C4 123.2(4) . . ?
N1 C12 C11 117.4(4) . . ?
C4 C12 C11 119.4(4) . . ?
N3 C13 C14 123.8(6) . . ?
N3 C13 H13A 118.1 . . ?
C14 C13 H13A 118.1 . . ?
C15 C14 C13 118.4(6) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
C14 C15 C16 121.0(5) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C15 C16 C17 124.2(5) . . ?
C15 C16 C24 116.7(5) . . ?
C17 C16 C24 119.1(6) . . ?
C18 C17 C16 121.4(5) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C19 121.3(6) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C23 C19 C20 116.7(5) . . ?
C23 C19 C18 118.6(6) . . ?
C20 C19 C18 124.7(5) . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 119.3(6) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
N4 C22 C21 122.1(5) . . ?
N4 C22 H22A 119 . . ?
C21 C22 H22A 119 . . ?
N4 C23 C19 123.0(5) . . ?
N4 C23 C24 117.1(4) . . ?
C19 C23 C24 119.9(4) . . ?
N3 C24 C16 121.9(5) . . ?
N3 C24 C23 118.3(4) . . ?
C16 C24 C23 119.7(4) . . ?
N5 C25 C26 122.4(4) . . ?
N5 C25 H25A 118.8 . . ?
C26 C25 H25A 118.8 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C27 C28 C36 116.8(4) . . ?
C27 C28 C29 124.4(4) . . ?
C36 C28 C29 118.9(4) . . ?
C30 C29 C28 121.3(4) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C29 C30 C31 121.5(4) . . ?
C29 C30 H30A 119.2 . . ?
C31 C30 H30A 119.2 . . ?
C35 C31 C32 117.4(4) . . ?
C35 C31 C30 118.5(4) . . ?
C32 C31 C30 124.1(4) . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 119.9(4) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
N6 C34 C33 122.9(4) . . ?
N6 C34 H34A 118.5 . . ?
C33 C34 H34A 118.5 . . ?
N6 C35 C31 123.0(4) . . ?
N6 C35 C36 116.5(3) . . ?
C31 C35 C36 120.5(3) . . ?
N5 C36 C28 122.8(4) . . ?
N5 C36 C35 117.9(3) . . ?
C28 C36 C35 119.3(4) . . ?
N7 C37 C38 124.5(4) . . ?
N7 C37 H37A 117.7 . . ?
C38 C37 H37A 117.7 . . ?
C39 C38 C37 118.9(5) . . ?
C39 C38 H38A 120.5 . . ?
C37 C38 H38A 120.5 . . ?
C38 C39 C40 119.4(4) . . ?
C38 C39 H39A 120.3 . . ?
C40 C39 H39A 120.3 . . ?
C48 C40 C39 117.9(4) . . ?
C48 C40 C41 119.6(4) . . ?
C39 C40 C41 122.5(4) . . ?
C42 C41 C40 120.8(4) . . ?
C42 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?
C41 C42 C43 121.2(4) . . ?
C41 C42 H42A 119.4 . . ?
C43 C42 H42A 119.4 . . ?
C44 C43 C47 118.1(4) . . ?
C44 C43 C42 122.2(4) . . ?
C47 C43 C42 119.7(4) . . ?
C45 C44 C43 119.3(4) . . ?
C45 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
C44 C45 C46 119.3(4) . . ?
C44 C45 H45A 120.4 . . ?
C46 C45 H45A 120.4 . . ?
N8 C46 C45 123.8(4) . . ?
N8 C46 H46A 118.1 . . ?
C45 C46 H46A 118.1 . . ?
N8 C47 C43 122.1(3) . . ?
N8 C47 C48 119.0(3) . . ?
C43 C47 C48 118.9(3) . . ?
N7 C48 C40 122.0(4) . . ?
N7 C48 C47 118.3(3) . . ?
C40 C48 C47 119.8(3) . . ?
N14 C49 C50 178.4(11) . . ?
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 179.4(9) . . ?
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 178.5(15) . . ?
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 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoSmPhen_3MeCN_100K
_database_code_depnum_ccdc_archive 'CCDC 2313464'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_audit_creation_date             2023-12-09T15:22:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, C12 H8 N7 O15 Sm, 3(C2 H3 N)'
_chemical_formula_sum            'C54 H41 Co N16 O15 Sm'
_chemical_formula_weight         1363.31
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.4061(10)
_cell_length_b                   20.1133(17)
_cell_length_c                   21.9689(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5481.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9763
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      29.16

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             2744
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71072   12.404   20.115   21.958   89.990   90.007   90.003
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.449
_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_absorpt_correction_T_min  0.3207
_exptl_absorpt_correction_T_max  0.4926
_shelx_estimated_absorpt_T_min   0.654
_shelx_estimated_absorpt_T_max   0.845

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_number            108991
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.113
_diffrn_reflns_theta_max         29.154
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_coverage         0.829
_reflns_number_total             14750
_reflns_number_gt                13987
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0400P)²+2.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14750
_refine_ls_number_parameters     787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_restrained_S_all      1.01
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 6037 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(5)
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Sm Sm -0.1638 3.4418 '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_
_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
Sm1 Sm 0.37970(2) 0.44549(2) 0.48128(2) 0.01290(5) Uani 1 1 d . . . . .
Co1 Co 0.75270(4) 0.51996(3) 0.74737(3) 0.01276(11) Uani 1 1 d . . . . .
O1 O 0.4638(2) 0.46226(15) 0.58816(13) 0.0175(6) Uani 1 1 d . . . . .
O2 O 0.3141(2) 0.40761(16) 0.58892(14) 0.0187(6) Uani 1 1 d . . . . .
O3 O 0.3990(3) 0.42622(16) 0.67434(14) 0.0227(7) Uani 1 1 d . . . . .
O4 O 0.4719(2) 0.34069(14) 0.52101(15) 0.0193(6) Uani 1 1 d . . . . .
O5 O 0.3102(2) 0.32261(15) 0.48808(14) 0.0188(6) Uani 1 1 d . . . . .
O6 O 0.4077(3) 0.23985(14) 0.52104(16) 0.0267(7) Uani 1 1 d . . . . .
O7 O 0.4525(2) 0.36367(16) 0.39576(15) 0.0221(6) Uani 1 1 d . . . . .
O8 O 0.2941(2) 0.40596(16) 0.38145(15) 0.0193(6) Uani 1 1 d . . . . .
O9 O 0.3573(3) 0.33383(17) 0.31671(15) 0.0297(8) Uani 1 1 d . . . . .
O10 O 0.4596(2) 0.50134(15) 0.38017(14) 0.0194(6) Uani 1 1 d . . . . .
O11 O 0.3155(2) 0.54461(16) 0.41925(14) 0.0189(6) Uani 1 1 d . . . . .
O12 O 0.3915(3) 0.59102(17) 0.34009(16) 0.0297(7) Uani 1 1 d . . . . .
O13 O 0.5830(2) 0.44875(15) 0.47985(14) 0.0179(5) Uani 1 1 d . . . . .
O14 O 0.5142(2) 0.54623(15) 0.49440(13) 0.0186(6) Uani 1 1 d . . . . .
O15 O 0.6888(2) 0.53330(17) 0.49574(15) 0.0262(7) Uani 1 1 d . . . . .
N7 N 0.2819(3) 0.54282(17) 0.54563(16) 0.0158(7) Uani 1 1 d . . . . .
N8 N 0.1654(2) 0.44757(17) 0.48500(15) 0.0149(6) Uani 1 1 d . . . . .
N9 N 0.3927(3) 0.43177(16) 0.61820(15) 0.0154(7) Uani 1 1 d . . . . .
N10 N 0.3968(3) 0.29984(17) 0.51017(15) 0.0168(7) Uani 1 1 d . . . . .
N11 N 0.3681(3) 0.36673(17) 0.36374(16) 0.0186(7) Uani 1 1 d . . . . .
N12 N 0.3899(3) 0.54638(18) 0.37840(15) 0.0195(7) Uani 1 1 d . . . . .
N13 N 0.5971(3) 0.51008(18) 0.49028(15) 0.0163(7) Uani 1 1 d . . . . .
N1 N 0.7138(3) 0.60044(18) 0.68934(16) 0.0171(7) Uani 1 1 d . . . . .
N2 N 0.7694(3) 0.60255(17) 0.80759(16) 0.0151(7) Uani 1 1 d . . . . .
N3 N 0.5850(3) 0.51249(18) 0.77098(17) 0.0178(7) Uani 1 1 d . . . . .
N4 N 0.7550(3) 0.44520(19) 0.81615(15) 0.0192(7) Uani 1 1 d . . . . .
N5 N 0.9182(3) 0.51352(17) 0.72494(16) 0.0145(6) Uani 1 1 d . . . . .
N6 N 0.7526(3) 0.44500(18) 0.67886(14) 0.0145(6) Uani 1 1 d . . . . .
C1 C 0.6834(3) 0.5975(2) 0.6313(2) 0.0189(8) Uani 1 1 d . . . . .
H1A H 0.691628 0.556766 0.609988 0.023 Uiso 1 1 calc R U . . .
C2 C 0.6394(4) 0.6524(2) 0.6004(2) 0.0253(10) Uani 1 1 d . . . . .
H2A H 0.617786 0.648569 0.55909 0.03 Uiso 1 1 calc R U . . .
C3 C 0.6282(4) 0.7113(2) 0.6307(2) 0.0283(10) Uani 1 1 d . . . . .
H3A H 0.597421 0.748557 0.610565 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6625(4) 0.7169(2) 0.6919(2) 0.0239(9) Uani 1 1 d . . . . .
C5 C 0.6576(4) 0.7773(2) 0.7267(2) 0.0315(11) Uani 1 1 d . . . . .
H5A H 0.629584 0.816466 0.70841 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6921(4) 0.7796(2) 0.7852(2) 0.0283(10) Uani 1 1 d . . . . .
H6A H 0.689513 0.82038 0.807048 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7326(4) 0.7208(2) 0.8145(2) 0.0207(9) Uani 1 1 d . . . . .
C8 C 0.7664(4) 0.7197(2) 0.8758(2) 0.0215(9) Uani 1 1 d . . . . .
H8A H 0.764409 0.759271 0.899443 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8020(4) 0.6615(2) 0.9012(2) 0.0221(9) Uani 1 1 d . . . . .
H9A H 0.826682 0.660287 0.942131 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8012(3) 0.6034(2) 0.86542(19) 0.0181(8) Uani 1 1 d . . . . .
H10A H 0.824497 0.562936 0.883406 0.022 Uiso 1 1 calc R U . . .
C11 C 0.7358(3) 0.6611(2) 0.78244(19) 0.0168(8) Uani 1 1 d . . . . .
C12 C 0.7036(3) 0.6592(2) 0.7193(2) 0.0173(8) Uani 1 1 d . . . . .
C13 C 0.5020(3) 0.5481(2) 0.7505(2) 0.0248(9) Uani 1 1 d . . . . .
H13A H 0.514877 0.579838 0.719277 0.03 Uiso 1 1 calc R U . . .
C14 C 0.3968(4) 0.5412(3) 0.7725(3) 0.0335(12) Uani 1 1 d . . . . .
H14A H 0.340334 0.5681 0.756948 0.04 Uiso 1 1 calc R U . . .
C15 C 0.3765(4) 0.4954(3) 0.8166(2) 0.0349(12) Uani 1 1 d . . . . .
H15A H 0.305516 0.490188 0.832143 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4614(4) 0.4554(3) 0.8391(2) 0.0287(11) Uani 1 1 d . . . . .
C17 C 0.4461(5) 0.4060(3) 0.8844(2) 0.0359(13) Uani 1 1 d . . . . .
H17A H 0.375756 0.397486 0.899611 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5306(5) 0.3712(3) 0.9061(2) 0.0375(14) Uani 1 1 d . . . . .
H18A H 0.518481 0.33839 0.936518 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6387(5) 0.3823(2) 0.8845(2) 0.0307(11) Uani 1 1 d . . . . .
C20 C 0.7300(5) 0.3486(3) 0.9060(2) 0.0382(14) Uani 1 1 d . . . . .
H20A H 0.722646 0.315715 0.936774 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8293(5) 0.3628(2) 0.8829(3) 0.0356(13) Uani 1 1 d . . . . .
H21A H 0.891236 0.33994 0.897343 0.043 Uiso 1 1 calc R U . . .
C22 C 0.8392(4) 0.4120(2) 0.8373(2) 0.0254(10) Uani 1 1 d . . . . .
H22A H 0.908645 0.421475 0.821236 0.03 Uiso 1 1 calc R U . . .
C23 C 0.6559(4) 0.4303(2) 0.8391(2) 0.0206(9) Uani 1 1 d . . . . .
C24 C 0.5650(4) 0.4672(2) 0.8155(2) 0.0210(9) Uani 1 1 d . . . . .
C25 C 0.9991(3) 0.5497(2) 0.74691(19) 0.0171(7) Uani 1 1 d . . . . .
H25A H 0.983207 0.585647 0.773515 0.021 Uiso 1 1 calc R U . . .
C26 C 1.1075(3) 0.5366(2) 0.7321(2) 0.0206(8) Uani 1 1 d . . . . .
H26A H 1.163389 0.563531 0.748437 0.025 Uiso 1 1 calc R U . . .
C27 C 1.1320(3) 0.4846(2) 0.69375(19) 0.0214(8) Uani 1 1 d . . . . .
H27A H 1.204926 0.474667 0.684322 0.026 Uiso 1 1 calc R U . . .
C28 C 1.0482(3) 0.4464(2) 0.66868(18) 0.0167(7) Uani 1 1 d . . . . .
C29 C 1.0651(3) 0.3926(2) 0.6266(2) 0.0190(8) Uani 1 1 d . . . . .
H29A H 1.136481 0.380619 0.615517 0.023 Uiso 1 1 calc R U . . .
C30 C 0.9811(4) 0.3590(2) 0.6026(2) 0.0202(8) Uani 1 1 d . . . . .
H30A H 0.99444 0.323659 0.574857 0.024 Uiso 1 1 calc R U . . .
C31 C 0.8721(4) 0.3755(2) 0.61811(18) 0.0175(7) Uani 1 1 d . . . . .
C32 C 0.7804(3) 0.3444(2) 0.5923(2) 0.0192(8) Uani 1 1 d . . . . .
H32A H 0.788955 0.309764 0.563268 0.023 Uiso 1 1 calc R U . . .
C33 C 0.6800(4) 0.3643(2) 0.6094(2) 0.0209(9) Uani 1 1 d . . . . .
H33A H 0.618048 0.344857 0.591306 0.025 Uiso 1 1 calc R U . . .
C34 C 0.6688(3) 0.4137(2) 0.6542(2) 0.0185(8) Uani 1 1 d . . . . .
H34A H 0.5983 0.425354 0.66733 0.022 Uiso 1 1 calc R U . . .
C35 C 0.8531(3) 0.42682(19) 0.66053(19) 0.0146(8) Uani 1 1 d . . . . .
C36 C 0.9420(3) 0.46346(19) 0.68570(18) 0.0143(8) Uani 1 1 d . . . . .
C37 C 0.3373(3) 0.5879(2) 0.5767(2) 0.0190(8) Uani 1 1 d . . . . .
H37A H 0.413637 0.584234 0.577547 0.023 Uiso 1 1 calc R U . . .
C38 C 0.2890(4) 0.6410(2) 0.6084(2) 0.0219(9) Uani 1 1 d . . . . .
H38A H 0.331959 0.671988 0.630316 0.026 Uiso 1 1 calc R U . . .
C39 C 0.1788(4) 0.6472(2) 0.6072(2) 0.0227(9) Uani 1 1 d . . . . .
H39A H 0.144293 0.682974 0.62765 0.027 Uiso 1 1 calc R U . . .
C40 C 0.1175(4) 0.5995(2) 0.57510(18) 0.0186(8) Uani 1 1 d . . . . .
C41 C 0.0023(4) 0.6025(2) 0.5740(2) 0.0226(9) Uani 1 1 d . . . . .
H41A H -0.033997 0.637126 0.595041 0.027 Uiso 1 1 calc R U . . .
C42 C -0.0556(3) 0.5562(3) 0.5430(2) 0.0210(8) Uani 1 1 d . . . . .
H42A H -0.132051 0.558876 0.542389 0.025 Uiso 1 1 calc R U . . .
C43 C -0.0024(3) 0.5036(2) 0.51135(19) 0.0174(8) Uani 1 1 d . . . . .
C44 C -0.0615(3) 0.4549(2) 0.4786(2) 0.0198(8) Uani 1 1 d . . . . .
H44A H -0.13774 0.457776 0.4752 0.024 Uiso 1 1 calc R U . . .
C45 C -0.0061(3) 0.4036(2) 0.4519(2) 0.0189(8) Uani 1 1 d . . . . .
H45A H -0.043625 0.369945 0.430172 0.023 Uiso 1 1 calc R U . . .
C46 C 0.1066(3) 0.4013(2) 0.45699(19) 0.0177(8) Uani 1 1 d . . . . .
H46A H 0.14317 0.364554 0.439389 0.021 Uiso 1 1 calc R U . . .
C47 C 0.1109(3) 0.49854(19) 0.51228(18) 0.0156(7) Uani 1 1 d . . . . .
C48 C 0.1721(3) 0.5481(2) 0.54482(18) 0.0149(7) Uani 1 1 d . . . . .
N14 N 0.5218(5) 0.7378(3) 0.4904(2) 0.0484(14) Uani 1 1 d . . . . .
N15 N 0.5741(4) 0.2828(3) 0.1746(2) 0.0436(12) Uani 1 1 d . . . . .
N16 N 0.6523(8) 0.2639(4) 0.7759(3) 0.104(3) Uani 1 1 d . . . . .
C49 C 0.4375(6) 0.7229(3) 0.4736(3) 0.0420(15) Uani 1 1 d . . . . .
C50 C 0.3313(5) 0.7042(3) 0.4525(3) 0.0446(15) Uani 1 1 d . . . . .
H50A H 0.319093 0.722886 0.411923 0.067 Uiso 1 1 calc R U . . .
H50B H 0.276888 0.721409 0.480746 0.067 Uiso 1 1 calc R U . . .
H50C H 0.326054 0.655616 0.450625 0.067 Uiso 1 1 calc R U . . .
C51 C 0.5287(4) 0.2521(2) 0.2102(2) 0.0298(11) Uani 1 1 d . . . . .
C52 C 0.4721(6) 0.2125(3) 0.2546(3) 0.0524(18) Uani 1 1 d . . . . .
H52A H 0.499817 0.166859 0.253719 0.079 Uiso 1 1 calc R U . . .
H52B H 0.394962 0.212231 0.245069 0.079 Uiso 1 1 calc R U . . .
H52C H 0.483127 0.2314 0.295265 0.079 Uiso 1 1 calc R U . . .
C53 C 0.6226(7) 0.2418(3) 0.7320(3) 0.0505(15) Uani 1 1 d . . . . .
C54 C 0.5856(5) 0.2124(3) 0.6757(3) 0.0446(15) Uani 1 1 d . . . . .
H54A H 0.521801 0.185034 0.683627 0.067 Uiso 1 1 calc R U . . .
H54B H 0.642882 0.184534 0.658508 0.067 Uiso 1 1 calc R U . . .
H54C H 0.567191 0.247664 0.646728 0.067 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sm1 O13 2.523(3) . ?
Sm1 O11 2.543(3) . ?
Sm1 O4 2.552(3) . ?
Sm1 O8 2.564(3) . ?
Sm1 O1 2.592(3) . ?
Sm1 O2 2.614(3) . ?
Sm1 O5 2.622(3) . ?
Sm1 O14 2.641(3) . ?
Sm1 O7 2.656(3) . ?
Sm1 N8 2.660(3) . ?
Sm1 O10 2.679(3) . ?
Sm1 N7 2.702(4) . ?
Co1 N5 2.115(3) . ?
Co1 N1 2.116(4) . ?
Co1 N6 2.130(3) . ?
Co1 N4 2.132(4) . ?
Co1 N2 2.134(3) . ?
Co1 N3 2.149(3) . ?
O1 N9 1.262(4) . ?
O2 N9 1.265(4) . ?
O3 N9 1.241(4) . ?
O4 N10 1.264(4) . ?
O5 N10 1.265(4) . ?
O6 N10 1.237(4) . ?
O7 N11 1.263(5) . ?
O8 N11 1.272(5) . ?
O9 N11 1.234(5) . ?
O10 N12 1.253(5) . ?
O11 N12 1.288(4) . ?
O12 N12 1.231(5) . ?
O13 N13 1.267(4) . ?
O14 N13 1.263(4) . ?
O15 N13 1.235(4) . ?
N7 C37 1.327(5) . ?
N7 C48 1.366(5) . ?
N8 C46 1.333(5) . ?
N8 C47 1.366(5) . ?
N1 C1 1.330(5) . ?
N1 C12 1.359(5) . ?
N2 C10 1.331(5) . ?
N2 C11 1.367(5) . ?
N3 C13 1.333(6) . ?
N3 C24 1.359(6) . ?
N4 C22 1.324(6) . ?
N4 C23 1.363(6) . ?
N5 C25 1.331(5) . ?
N5 C36 1.358(5) . ?
N6 C34 1.330(5) . ?
N6 C35 1.361(5) . ?
C1 C2 1.406(6) . ?
C1 H1A 0.95 . ?
C2 C3 1.365(7) . ?
C2 H2A 0.95 . ?
C3 C4 1.415(6) . ?
C3 H3A 0.95 . ?
C4 C12 1.403(6) . ?
C4 C5 1.438(7) . ?
C5 C6 1.355(7) . ?
C5 H5A 0.95 . ?
C6 C7 1.438(6) . ?
C6 H6A 0.95 . ?
C7 C11 1.392(6) . ?
C7 C8 1.410(6) . ?
C8 C9 1.371(6) . ?
C8 H8A 0.95 . ?
C9 C10 1.408(6) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.445(6) . ?
C13 C14 1.399(6) . ?
C13 H13A 0.95 . ?
C14 C15 1.360(8) . ?
C14 H14A 0.95 . ?
C15 C16 1.414(8) . ?
C15 H15A 0.95 . ?
C16 C24 1.405(6) . ?
C16 C17 1.420(8) . ?
C17 C18 1.348(9) . ?
C17 H17A 0.95 . ?
C18 C19 1.441(8) . ?
C18 H18A 0.95 . ?
C19 C20 1.403(8) . ?
C19 C23 1.404(6) . ?
C20 C21 1.362(9) . ?
C20 H20A 0.95 . ?
C21 C22 1.413(7) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.447(7) . ?
C25 C26 1.408(6) . ?
C25 H25A 0.95 . ?
C26 C27 1.377(6) . ?
C26 H26A 0.95 . ?
C27 C28 1.405(6) . ?
C27 H27A 0.95 . ?
C28 C36 1.412(5) . ?
C28 C29 1.438(6) . ?
C29 C30 1.350(6) . ?
C29 H29A 0.95 . ?
C30 C31 1.433(6) . ?
C30 H30A 0.95 . ?
C31 C35 1.410(5) . ?
C31 C32 1.418(6) . ?
C32 C33 1.361(6) . ?
C32 H32A 0.95 . ?
C33 C34 1.405(6) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.437(5) . ?
C37 C38 1.409(6) . ?
C37 H37A 0.95 . ?
C38 C39 1.373(6) . ?
C38 H38A 0.95 . ?
C39 C40 1.413(6) . ?
C39 H39A 0.95 . ?
C40 C48 1.404(5) . ?
C40 C41 1.431(6) . ?
C41 C42 1.359(7) . ?
C41 H41A 0.95 . ?
C42 C43 1.428(6) . ?
C42 H42A 0.95 . ?
C43 C47 1.410(5) . ?
C43 C44 1.420(6) . ?
C44 C45 1.371(6) . ?
C44 H44A 0.95 . ?
C45 C46 1.403(6) . ?
C45 H45A 0.95 . ?
C46 H46A 0.95 . ?
C47 C48 1.442(5) . ?
N14 C49 1.148(9) . ?
N15 C51 1.145(7) . ?
N16 C53 1.125(9) . ?
C49 C50 1.446(9) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 C52 1.442(8) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C54 1.446(8) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?

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 Sm1 O11 106.61(10) . . ?
O13 Sm1 O4 65.03(9) . . ?
O11 Sm1 O4 166.21(10) . . ?
O13 Sm1 O8 114.31(10) . . ?
O11 Sm1 O8 69.81(10) . . ?
O4 Sm1 O8 102.84(10) . . ?
O13 Sm1 O1 66.75(9) . . ?
O11 Sm1 O1 120.64(9) . . ?
O4 Sm1 O1 67.49(10) . . ?
O8 Sm1 O1 169.25(9) . . ?
O13 Sm1 O2 109.27(10) . . ?
O11 Sm1 O2 128.01(10) . . ?
O4 Sm1 O2 65.76(10) . . ?
O8 Sm1 O2 123.67(9) . . ?
O1 Sm1 O2 48.99(9) . . ?
O13 Sm1 O5 110.73(9) . . ?
O11 Sm1 O5 131.81(9) . . ?
O4 Sm1 O5 49.41(9) . . ?
O8 Sm1 O5 67.67(10) . . ?
O1 Sm1 O5 101.75(9) . . ?
O2 Sm1 O5 64.62(10) . . ?
O13 Sm1 O14 49.43(9) . . ?
O11 Sm1 O14 69.81(9) . . ?
O4 Sm1 O14 108.25(9) . . ?
O8 Sm1 O14 126.39(10) . . ?
O1 Sm1 O14 63.05(9) . . ?
O2 Sm1 O14 108.76(9) . . ?
O5 Sm1 O14 157.65(9) . . ?
O13 Sm1 O7 70.58(9) . . ?
O11 Sm1 O7 102.30(10) . . ?
O4 Sm1 O7 65.03(10) . . ?
O8 Sm1 O7 48.96(9) . . ?
O1 Sm1 O7 125.78(10) . . ?
O2 Sm1 O7 124.41(10) . . ?
O5 Sm1 O7 64.40(10) . . ?
O14 Sm1 O7 109.74(9) . . ?
O13 Sm1 N8 177.40(10) . . ?
O11 Sm1 N8 72.02(10) . . ?
O4 Sm1 N8 116.76(10) . . ?
O8 Sm1 N8 67.47(10) . . ?
O1 Sm1 N8 111.88(10) . . ?
O2 Sm1 N8 70.47(10) . . ?
O5 Sm1 N8 71.60(10) . . ?
O14 Sm1 N8 128.04(10) . . ?
O7 Sm1 N8 111.78(10) . . ?
O13 Sm1 O10 66.98(10) . . ?
O11 Sm1 O10 48.91(9) . . ?
O4 Sm1 O10 117.65(10) . . ?
O8 Sm1 O10 64.79(10) . . ?
O1 Sm1 O10 123.20(9) . . ?
O2 Sm1 O10 170.85(9) . . ?
O5 Sm1 O10 124.34(10) . . ?
O14 Sm1 O10 62.29(9) . . ?
O7 Sm1 O10 63.10(10) . . ?
N8 Sm1 O10 112.87(10) . . ?
O13 Sm1 N7 115.89(10) . . ?
O11 Sm1 N7 64.65(10) . . ?
O4 Sm1 N7 128.36(11) . . ?
O8 Sm1 N7 119.08(10) . . ?
O1 Sm1 N7 67.21(10) . . ?
O2 Sm1 N7 66.31(10) . . ?
O5 Sm1 N7 120.35(10) . . ?
O14 Sm1 N7 70.79(9) . . ?
O7 Sm1 N7 166.31(10) . . ?
N8 Sm1 N7 61.56(10) . . ?
O10 Sm1 N7 107.23(10) . . ?
N5 Co1 N1 97.35(14) . . ?
N5 Co1 N6 78.05(13) . . ?
N1 Co1 N6 96.64(14) . . ?
N5 Co1 N4 96.25(14) . . ?
N1 Co1 N4 165.82(14) . . ?
N6 Co1 N4 90.09(13) . . ?
N5 Co1 N2 95.62(13) . . ?
N1 Co1 N2 78.46(14) . . ?
N6 Co1 N2 171.55(13) . . ?
N4 Co1 N2 96.22(14) . . ?
N5 Co1 N3 172.47(14) . . ?
N1 Co1 N3 88.74(14) . . ?
N6 Co1 N3 96.91(13) . . ?
N4 Co1 N3 78.03(14) . . ?
N2 Co1 N3 89.91(13) . . ?
N9 O1 Sm1 97.4(2) . . ?
N9 O2 Sm1 96.2(2) . . ?
N10 O4 Sm1 98.2(2) . . ?
N10 O5 Sm1 94.8(2) . . ?
N11 O7 Sm1 94.7(2) . . ?
N11 O8 Sm1 98.9(2) . . ?
N12 O10 Sm1 94.2(2) . . ?
N12 O11 Sm1 99.9(2) . . ?
N13 O13 Sm1 99.3(2) . . ?
N13 O14 Sm1 93.7(2) . . ?
C37 N7 C48 118.1(4) . . ?
C37 N7 Sm1 122.1(3) . . ?
C48 N7 Sm1 119.8(3) . . ?
C46 N8 C47 117.1(3) . . ?
C46 N8 Sm1 121.5(3) . . ?
C47 N8 Sm1 121.3(2) . . ?
O3 N9 O1 121.3(3) . . ?
O3 N9 O2 121.3(3) . . ?
O1 N9 O2 117.4(3) . . ?
O6 N10 O4 121.2(3) . . ?
O6 N10 O5 121.3(3) . . ?
O4 N10 O5 117.5(3) . . ?
O9 N11 O7 122.0(4) . . ?
O9 N11 O8 120.7(4) . . ?
O7 N11 O8 117.3(3) . . ?
O12 N12 O10 122.5(4) . . ?
O12 N12 O11 120.6(4) . . ?
O10 N12 O11 116.9(3) . . ?
O15 N13 O14 121.7(3) . . ?
O15 N13 O13 120.9(3) . . ?
O14 N13 O13 117.5(3) . . ?
C1 N1 C12 118.4(4) . . ?
C1 N1 Co1 127.4(3) . . ?
C12 N1 Co1 113.3(3) . . ?
C10 N2 C11 117.7(4) . . ?
C10 N2 Co1 129.1(3) . . ?
C11 N2 Co1 113.0(3) . . ?
C13 N3 C24 117.5(4) . . ?
C13 N3 Co1 129.0(3) . . ?
C24 N3 Co1 113.4(3) . . ?
C22 N4 C23 118.1(4) . . ?
C22 N4 Co1 128.0(3) . . ?
C23 N4 Co1 113.9(3) . . ?
C25 N5 C36 118.1(3) . . ?
C25 N5 Co1 127.9(3) . . ?
C36 N5 Co1 113.9(3) . . ?
C34 N6 C35 117.9(4) . . ?
C34 N6 Co1 128.6(3) . . ?
C35 N6 Co1 113.5(3) . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C12 C4 C3 116.8(4) . . ?
C12 C4 C5 119.0(4) . . ?
C3 C4 C5 124.2(4) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C11 C7 C8 117.5(4) . . ?
C11 C7 C6 119.5(4) . . ?
C8 C7 C6 122.9(4) . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 118.6(4) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.7 . . ?
N2 C10 C9 123.1(4) . . ?
N2 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
N2 C11 C7 123.2(4) . . ?
N2 C11 C12 116.7(4) . . ?
C7 C11 C12 120.1(4) . . ?
N1 C12 C4 123.1(4) . . ?
N1 C12 C11 117.5(4) . . ?
C4 C12 C11 119.4(4) . . ?
N3 C13 C14 123.3(5) . . ?
N3 C13 H13A 118.3 . . ?
C14 C13 H13A 118.3 . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C24 C16 C15 117.1(5) . . ?
C24 C16 C17 120.0(5) . . ?
C15 C16 C17 122.9(5) . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 121.7(5) . . ?
C17 C18 H18A 119.1 . . ?
C19 C18 H18A 119.1 . . ?
C20 C19 C23 116.7(5) . . ?
C20 C19 C18 124.4(5) . . ?
C23 C19 C18 118.9(5) . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 119.3(5) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
N4 C22 C21 122.2(5) . . ?
N4 C22 H22A 118.9 . . ?
C21 C22 H22A 118.9 . . ?
N4 C23 C19 123.5(5) . . ?
N4 C23 C24 117.3(4) . . ?
C19 C23 C24 119.3(4) . . ?
N3 C24 C16 123.1(5) . . ?
N3 C24 C23 117.3(4) . . ?
C16 C24 C23 119.6(4) . . ?
N5 C25 C26 122.3(4) . . ?
N5 C25 H25A 118.9 . . ?
C26 C25 H25A 118.9 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C27 C28 C36 117.0(4) . . ?
C27 C28 C29 123.8(4) . . ?
C36 C28 C29 119.3(4) . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C29 C30 C31 121.2(4) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C35 C31 C32 117.0(4) . . ?
C35 C31 C30 119.1(4) . . ?
C32 C31 C30 124.0(4) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C32 C33 C34 119.5(4) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
N6 C34 C33 122.8(4) . . ?
N6 C34 H34A 118.6 . . ?
C33 C34 H34A 118.6 . . ?
N6 C35 C31 123.1(4) . . ?
N6 C35 C36 116.9(4) . . ?
C31 C35 C36 120.0(4) . . ?
N5 C36 C28 123.5(4) . . ?
N5 C36 C35 117.2(3) . . ?
C28 C36 C35 119.3(4) . . ?
N7 C37 C38 123.5(4) . . ?
N7 C37 H37A 118.2 . . ?
C38 C37 H37A 118.2 . . ?
C39 C38 C37 118.8(4) . . ?
C39 C38 H38A 120.6 . . ?
C37 C38 H38A 120.6 . . ?
C38 C39 C40 118.9(4) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
C48 C40 C39 118.5(4) . . ?
C48 C40 C41 120.3(4) . . ?
C39 C40 C41 121.2(4) . . ?
C42 C41 C40 120.6(4) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C43 120.5(4) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.8 . . ?
C47 C43 C44 118.2(4) . . ?
C47 C43 C42 120.5(4) . . ?
C44 C43 C42 121.3(4) . . ?
C45 C44 C43 118.5(4) . . ?
C45 C44 H44A 120.8 . . ?
C43 C44 H44A 120.8 . . ?
C44 C45 C46 119.3(4) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
N8 C46 C45 124.0(4) . . ?
N8 C46 H46A 118 . . ?
C45 C46 H46A 118 . . ?
N8 C47 C43 122.7(4) . . ?
N8 C47 C48 118.4(3) . . ?
C43 C47 C48 118.9(4) . . ?
N7 C48 C40 122.1(4) . . ?
N7 C48 C47 118.6(4) . . ?
C40 C48 C47 119.4(4) . . ?
N14 C49 C50 179.9(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 179.1(6) . . ?
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 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoLaPhen_3MeCN_400_150K
_database_code_depnum_ccdc_archive 'CCDC 2295322'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_date             2022-03-10T15:27:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H24 Co N6, C12 H8 La N7 O15, 3(C2 H3 N)'
_chemical_formula_sum            'C48 H32 Co La N13 O15'
_chemical_formula_weight         1228.7
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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'

_cell_length_a                   12.4652(6)
_cell_length_b                   17.7628(8)
_cell_length_c                   22.4407(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4968.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.25

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             2460
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   12.470   17.753   22.452   89.977   89.982   89.969
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.266
_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_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_T_max  0.7454
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.786

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_number            39790
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.147
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_coverage         0.809
_reflns_number_total             10164
_reflns_number_gt                9151
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10164
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3701 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(7)
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.071

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
La La -0.2871 2.4523 '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_
_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
La1 La 0.61755(2) 0.50845(2) 0.47897(2) 0.02353(8) Uani 1 1 d . . . . .
Co1 Co 0.23828(5) 0.47661(4) 0.70343(3) 0.02527(17) Uani 1 1 d . . . . .
O1 O 0.6897(3) 0.3830(2) 0.52703(18) 0.0328(9) Uani 1 1 d . . . . .
O2 O 0.5505(3) 0.4252(2) 0.5736(2) 0.0398(11) Uani 1 1 d . . . . .
O3 O 0.6202(4) 0.3180(3) 0.5994(2) 0.0621(14) Uani 1 1 d . . . . .
O4 O 0.6842(3) 0.5648(2) 0.37726(16) 0.0286(9) Uani 1 1 d . . . . .
O5 O 0.5316(3) 0.5073(2) 0.36849(15) 0.0323(9) Uani 1 1 d . . . . .
O6 O 0.6135(3) 0.5498(2) 0.28961(16) 0.0449(10) Uani 1 1 d . . . . .
O7 O 0.4119(2) 0.4960(2) 0.47827(16) 0.0354(8) Uani 1 1 d . . . . .
O8 O 0.4850(3) 0.3894(2) 0.45620(18) 0.0345(10) Uani 1 1 d . . . . .
O9 O 0.3110(3) 0.3981(3) 0.46569(19) 0.0454(11) Uani 1 1 d . . . . .
O10 O 0.5412(3) 0.5860(2) 0.57553(18) 0.0322(10) Uani 1 1 d . . . . .
O11 O 0.7049(3) 0.5461(2) 0.57993(16) 0.0304(9) Uani 1 1 d . . . . .
O12 O 0.6417(3) 0.6171(3) 0.65112(18) 0.0458(11) Uani 1 1 d . . . . .
O13 O 0.6729(3) 0.6547(2) 0.48820(17) 0.0329(9) Uani 1 1 d . . . . .
O14 O 0.5148(3) 0.6327(2) 0.45232(17) 0.0330(9) Uani 1 1 d . . . . .
O15 O 0.5607(3) 0.7474(2) 0.4747(2) 0.0488(11) Uani 1 1 d . . . . .
N1 N 0.2134(4) 0.3981(3) 0.7744(2) 0.0340(12) Uani 1 1 d . . . . .
N2 N 0.3948(3) 0.4655(3) 0.73830(19) 0.0305(10) Uani 1 1 d . . . . .
N3 N 0.2073(3) 0.5778(3) 0.7537(2) 0.0270(10) Uani 1 1 d . . . . .
N4 N 0.2675(3) 0.5623(3) 0.63920(19) 0.0255(10) Uani 1 1 d . . . . .
N5 N 0.2561(4) 0.3870(2) 0.6410(2) 0.0274(11) Uani 1 1 d . . . . .
N6 N 0.0805(3) 0.4663(2) 0.67062(19) 0.0261(10) Uani 1 1 d . . . . .
N7 N 0.8386(3) 0.5087(3) 0.47031(18) 0.0302(10) Uani 1 1 d . . . . .
N8 N 0.7222(4) 0.4117(3) 0.3986(2) 0.0307(11) Uani 1 1 d . . . . .
N9 N 0.6189(4) 0.3737(3) 0.5682(2) 0.0354(11) Uani 1 1 d . . . . .
N10 N 0.6095(4) 0.5407(3) 0.34388(19) 0.0320(10) Uani 1 1 d . . . . .
N11 N 0.4010(3) 0.4270(3) 0.4672(2) 0.0325(11) Uani 1 1 d . . . . .
N12 N 0.6291(4) 0.5842(3) 0.60346(19) 0.0291(10) Uani 1 1 d . . . . .
N13 N 0.5815(4) 0.6796(3) 0.4720(2) 0.0326(11) Uani 1 1 d . . . . .
C1 C 0.1225(5) 0.3645(3) 0.7916(3) 0.0426(15) Uani 1 1 d . . . . .
H1A H 0.05788 0.376865 0.771465 0.051 Uiso 1 1 calc R U . . .
C2 C 0.1183(6) 0.3120(4) 0.8381(3) 0.0530(18) Uani 1 1 d . . . . .
H2A H 0.052206 0.289462 0.849182 0.064 Uiso 1 1 calc R U . . .
C3 C 0.2102(7) 0.2941(4) 0.8669(3) 0.056(2) Uani 1 1 d . . . . .
H3A H 0.208442 0.258299 0.898379 0.068 Uiso 1 1 calc R U . . .
C4 C 0.3079(6) 0.3274(4) 0.8510(3) 0.0477(17) Uani 1 1 d . . . . .
C5 C 0.4087(7) 0.3130(4) 0.8792(3) 0.063(2) Uani 1 1 d . . . . .
H5A H 0.41212 0.278057 0.911202 0.076 Uiso 1 1 calc R U . . .
C6 C 0.4986(7) 0.3480(4) 0.8614(3) 0.057(2) Uani 1 1 d . . . . .
H6A H 0.563965 0.337226 0.881417 0.068 Uiso 1 1 calc R U . . .
C7 C 0.4997(5) 0.4005(4) 0.8138(3) 0.0435(16) Uani 1 1 d . . . . .
C8 C 0.5911(5) 0.4379(4) 0.7928(3) 0.0477(18) Uani 1 1 d . . . . .
H8A H 0.658463 0.429123 0.811316 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5843(4) 0.4868(4) 0.7462(3) 0.0439(15) Uani 1 1 d . . . . .
H9A H 0.646552 0.51178 0.731853 0.053 Uiso 1 1 calc R U . . .
C10 C 0.4835(4) 0.4999(4) 0.7194(2) 0.0353(13) Uani 1 1 d . . . . .
H10A H 0.478761 0.53423 0.686972 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4026(5) 0.4164(3) 0.7846(2) 0.0327(13) Uani 1 1 d . . . . .
C12 C 0.3052(5) 0.3795(3) 0.8037(2) 0.0318(13) Uani 1 1 d . . . . .
C13 C 0.1745(4) 0.5859(4) 0.8099(3) 0.0346(14) Uani 1 1 d . . . . .
H13A H 0.164301 0.542005 0.833405 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1546(5) 0.6555(4) 0.8357(3) 0.0478(18) Uani 1 1 d . . . . .
H14A H 0.131715 0.658634 0.875998 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1680(5) 0.7191(4) 0.8029(3) 0.0527(18) Uani 1 1 d . . . . .
H15A H 0.156818 0.767039 0.820694 0.063 Uiso 1 1 calc R U . . .
C16 C 0.1983(5) 0.7140(4) 0.7429(3) 0.0393(15) Uani 1 1 d . . . . .
C17 C 0.2082(6) 0.7776(4) 0.7047(3) 0.0510(18) Uani 1 1 d . . . . .
H17A H 0.195708 0.826556 0.720223 0.061 Uiso 1 1 calc R U . . .
C18 C 0.2348(5) 0.7697(4) 0.6474(3) 0.0457(16) Uani 1 1 d . . . . .
H18A H 0.23915 0.812984 0.622575 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2567(4) 0.6969(3) 0.6228(2) 0.0328(13) Uani 1 1 d . . . . .
C20 C 0.2835(4) 0.6861(3) 0.5629(3) 0.0351(14) Uani 1 1 d . . . . .
H20A H 0.289358 0.727851 0.536629 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3011(4) 0.6152(3) 0.5427(3) 0.0346(14) Uani 1 1 d . . . . .
H21A H 0.318863 0.606746 0.502066 0.042 Uiso 1 1 calc R U . . .
C22 C 0.2929(4) 0.5545(3) 0.5824(2) 0.0316(13) Uani 1 1 d . . . . .
H22A H 0.306363 0.505297 0.567633 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2493(4) 0.6328(3) 0.6595(2) 0.0276(12) Uani 1 1 d . . . . .
C24 C 0.2184(4) 0.6421(3) 0.7206(2) 0.0288(13) Uani 1 1 d . . . . .
C25 C 0.3440(4) 0.3498(3) 0.6240(3) 0.0340(14) Uani 1 1 d . . . . .
H25A H 0.410123 0.361725 0.642734 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3435(5) 0.2947(3) 0.5805(3) 0.0403(15) Uani 1 1 d . . . . .
H26A H 0.408627 0.270942 0.569064 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2491(5) 0.2744(3) 0.5539(3) 0.0394(15) Uani 1 1 d . . . . .
H27A H 0.247885 0.236089 0.52443 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1542(4) 0.3110(3) 0.5708(3) 0.0334(14) Uani 1 1 d . . . . .
C29 C 0.0503(5) 0.2929(4) 0.5463(3) 0.0433(16) Uani 1 1 d . . . . .
H29A H 0.043783 0.252929 0.518422 0.052 Uiso 1 1 calc R U . . .
C30 C -0.0373(5) 0.3320(4) 0.5623(3) 0.0460(17) Uani 1 1 d . . . . .
H30A H -0.104614 0.319284 0.545186 0.055 Uiso 1 1 calc R U . . .
C31 C -0.0320(5) 0.3918(3) 0.6044(3) 0.0351(14) Uani 1 1 d . . . . .
C32 C -0.1208(5) 0.4374(3) 0.6207(3) 0.0392(14) Uani 1 1 d . . . . .
H32A H -0.189853 0.427705 0.604528 0.047 Uiso 1 1 calc R U . . .
C33 C -0.1060(4) 0.4946(4) 0.6594(2) 0.0387(14) Uani 1 1 d . . . . .
H33A H -0.164605 0.526214 0.669758 0.046 Uiso 1 1 calc R U . . .
C34 C -0.0052(4) 0.5076(4) 0.6843(2) 0.0331(13) Uani 1 1 d . . . . .
H34A H 0.002734 0.54752 0.712131 0.04 Uiso 1 1 calc R U . . .
C35 C 0.0682(4) 0.4098(3) 0.6305(2) 0.0268(12) Uani 1 1 d . . . . .
C36 C 0.1612(4) 0.3677(3) 0.6138(2) 0.0297(12) Uani 1 1 d . . . . .
C37 C 0.8967(4) 0.5556(3) 0.5039(2) 0.0349(13) Uani 1 1 d . . . . .
H37A H 0.85959 0.590865 0.528212 0.042 Uiso 1 1 calc R U . . .
C38 C 1.0085(4) 0.5559(4) 0.5053(3) 0.0425(16) Uani 1 1 d . . . . .
H38A H 1.046068 0.589806 0.530546 0.051 Uiso 1 1 calc R U . . .
C39 C 1.0632(4) 0.5066(4) 0.4699(3) 0.0450(16) Uani 1 1 d . . . . .
H39A H 1.139309 0.504882 0.470819 0.054 Uiso 1 1 calc R U . . .
C40 C 1.0056(4) 0.4584(4) 0.4320(3) 0.0390(15) Uani 1 1 d . . . . .
C41 C 1.0579(5) 0.4089(4) 0.3912(3) 0.053(2) Uani 1 1 d . . . . .
H41A H 1.133872 0.404913 0.39214 0.064 Uiso 1 1 calc R U . . .
C42 C 1.0026(6) 0.3678(4) 0.3516(4) 0.056(2) Uani 1 1 d . . . . .
H42A H 1.039886 0.33734 0.323607 0.067 Uiso 1 1 calc R U . . .
C43 C 0.8865(5) 0.3696(3) 0.3512(3) 0.0397(14) Uani 1 1 d . . . . .
C44 C 0.8251(6) 0.3283(4) 0.3100(3) 0.0481(18) Uani 1 1 d . . . . .
H44A H 0.859372 0.300279 0.279372 0.058 Uiso 1 1 calc R U . . .
C45 C 0.7154(5) 0.3288(4) 0.3143(3) 0.0437(16) Uani 1 1 d . . . . .
H45A H 0.67249 0.301739 0.286622 0.052 Uiso 1 1 calc R U . . .
C46 C 0.6685(5) 0.3699(3) 0.3603(3) 0.0356(14) Uani 1 1 d . . . . .
H46A H 0.592727 0.367718 0.364376 0.043 Uiso 1 1 calc R U . . .
C47 C 0.8323(4) 0.4124(3) 0.3944(3) 0.0314(13) Uani 1 1 d . . . . .
C48 C 0.8921(5) 0.4611(3) 0.4337(2) 0.0326(13) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 O7 2.574(3) . ?
La1 O11 2.601(4) . ?
La1 O14 2.621(4) . ?
La1 O4 2.627(4) . ?
La1 O1 2.633(4) . ?
La1 O13 2.695(4) . ?
La1 O5 2.701(3) . ?
La1 O2 2.720(4) . ?
La1 O8 2.732(4) . ?
La1 O10 2.738(4) . ?
La1 N7 2.762(4) . ?
La1 N8 2.812(5) . ?
Co1 N6 2.108(4) . ?
Co1 N2 2.111(4) . ?
Co1 N4 2.128(4) . ?
Co1 N5 2.133(5) . ?
Co1 N1 2.139(5) . ?
Co1 N3 2.156(5) . ?
O1 N9 1.289(6) . ?
O2 N9 1.256(6) . ?
O3 N9 1.213(6) . ?
O4 N10 1.270(5) . ?
O5 N10 1.264(5) . ?
O6 N10 1.229(5) . ?
O7 N11 1.259(6) . ?
O8 N11 1.266(5) . ?
O9 N11 1.235(5) . ?
O10 N12 1.263(5) . ?
O11 N12 1.277(5) . ?
O12 N12 1.229(6) . ?
O13 N13 1.276(6) . ?
O14 N13 1.256(6) . ?
O15 N13 1.234(6) . ?
N1 C1 1.337(7) . ?
N1 C12 1.361(7) . ?
N2 C10 1.334(6) . ?
N2 C11 1.359(7) . ?
N3 C13 1.335(7) . ?
N3 C24 1.370(7) . ?
N4 C22 1.322(7) . ?
N4 C23 1.351(7) . ?
N5 C25 1.335(7) . ?
N5 C36 1.375(7) . ?
N6 C34 1.331(6) . ?
N6 C35 1.357(7) . ?
N7 C37 1.337(7) . ?
N7 C48 1.354(7) . ?
N8 C46 1.317(7) . ?
N8 C47 1.376(7) . ?
C1 C2 1.399(9) . ?
C1 H1A 0.95 . ?
C2 C3 1.354(10) . ?
C2 H2A 0.95 . ?
C3 C4 1.401(10) . ?
C3 H3A 0.95 . ?
C4 C12 1.409(8) . ?
C4 C5 1.430(10) . ?
C5 C6 1.343(10) . ?
C5 H5A 0.95 . ?
C6 C7 1.418(10) . ?
C6 H6A 0.95 . ?
C7 C8 1.400(9) . ?
C7 C11 1.406(8) . ?
C8 C9 1.364(9) . ?
C8 H8A 0.95 . ?
C9 C10 1.412(7) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.445(8) . ?
C13 C14 1.387(9) . ?
C13 H13A 0.95 . ?
C14 C15 1.359(9) . ?
C14 H14A 0.95 . ?
C15 C16 1.402(8) . ?
C15 H15A 0.95 . ?
C16 C24 1.396(8) . ?
C16 C17 1.424(9) . ?
C17 C18 1.335(9) . ?
C17 H17A 0.95 . ?
C18 C19 1.433(8) . ?
C18 H18A 0.95 . ?
C19 C20 1.399(8) . ?
C19 C23 1.408(8) . ?
C20 C21 1.355(8) . ?
C20 H20A 0.95 . ?
C21 C22 1.401(8) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.433(8) . ?
C25 C26 1.382(8) . ?
C25 H25A 0.95 . ?
C26 C27 1.367(8) . ?
C26 H26A 0.95 . ?
C27 C28 1.402(8) . ?
C27 H27A 0.95 . ?
C28 C36 1.398(8) . ?
C28 C29 1.443(8) . ?
C29 C30 1.343(9) . ?
C29 H29A 0.95 . ?
C30 C31 1.423(9) . ?
C30 H30A 0.95 . ?
C31 C35 1.416(7) . ?
C31 C32 1.419(8) . ?
C32 C33 1.350(8) . ?
C32 H32A 0.95 . ?
C33 C34 1.395(7) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.429(7) . ?
C37 C38 1.395(7) . ?
C37 H37A 0.95 . ?
C38 C39 1.366(8) . ?
C38 H38A 0.95 . ?
C39 C40 1.403(8) . ?
C39 H39A 0.95 . ?
C40 C48 1.416(8) . ?
C40 C41 1.427(9) . ?
C41 C42 1.340(10) . ?
C41 H41A 0.95 . ?
C42 C43 1.448(9) . ?
C42 H42A 0.95 . ?
C43 C47 1.406(8) . ?
C43 C44 1.407(9) . ?
C44 C45 1.370(9) . ?
C44 H44A 0.95 . ?
C45 C46 1.394(8) . ?
C45 H45A 0.95 . ?
C46 H46A 0.95 . ?
C47 C48 1.443(8) . ?

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
O7 La1 O11 116.40(11) . . ?
O7 La1 O14 65.43(12) . . ?
O11 La1 O14 100.76(12) . . ?
O7 La1 O4 110.03(11) . . ?
O11 La1 O4 121.74(11) . . ?
O14 La1 O4 68.61(12) . . ?
O7 La1 O1 105.68(11) . . ?
O11 La1 O1 73.60(12) . . ?
O14 La1 O1 166.59(12) . . ?
O4 La1 O1 124.77(12) . . ?
O7 La1 O13 109.76(11) . . ?
O11 La1 O13 65.05(12) . . ?
O14 La1 O13 48.00(11) . . ?
O4 La1 O13 67.58(12) . . ?
O1 La1 O13 134.13(12) . . ?
O7 La1 O5 66.34(11) . . ?
O11 La1 O5 165.34(12) . . ?
O14 La1 O5 66.61(12) . . ?
O4 La1 O5 47.99(11) . . ?
O1 La1 O5 120.34(12) . . ?
O13 La1 O5 100.32(12) . . ?
O7 La1 O2 69.63(12) . . ?
O11 La1 O2 65.69(12) . . ?
O14 La1 O2 119.08(13) . . ?
O4 La1 O2 169.38(12) . . ?
O1 La1 O2 47.55(12) . . ?
O13 La1 O2 122.86(12) . . ?
O5 La1 O2 126.23(12) . . ?
O7 La1 O8 47.92(12) . . ?
O11 La1 O8 127.97(12) . . ?
O14 La1 O8 108.29(12) . . ?
O4 La1 O8 108.90(12) . . ?
O1 La1 O8 68.18(11) . . ?
O13 La1 O8 156.21(11) . . ?
O5 La1 O8 65.34(12) . . ?
O2 La1 O8 62.56(12) . . ?
O7 La1 O10 72.64(11) . . ?
O11 La1 O10 47.70(11) . . ?
O14 La1 O10 65.62(12) . . ?
O4 La1 O10 127.28(12) . . ?
O1 La1 O10 102.71(12) . . ?
O13 La1 O10 62.83(12) . . ?
O5 La1 O10 126.32(11) . . ?
O2 La1 O10 63.17(12) . . ?
O8 La1 O10 109.09(12) . . ?
O7 La1 N7 173.48(12) . . ?
O11 La1 N7 69.09(12) . . ?
O14 La1 N7 118.03(13) . . ?
O4 La1 N7 67.84(12) . . ?
O1 La1 N7 71.91(12) . . ?
O13 La1 N7 75.45(13) . . ?
O5 La1 N7 109.33(11) . . ?
O2 La1 N7 111.24(12) . . ?
O8 La1 N7 126.26(13) . . ?
O10 La1 N7 113.68(12) . . ?
O7 La1 N8 113.95(13) . . ?
O11 La1 N8 121.43(13) . . ?
O14 La1 N8 126.51(13) . . ?
O4 La1 N8 61.90(13) . . ?
O1 La1 N8 65.63(13) . . ?
O13 La1 N8 121.30(13) . . ?
O5 La1 N8 65.84(12) . . ?
O2 La1 N8 108.13(14) . . ?
O8 La1 N8 71.80(13) . . ?
O10 La1 N8 167.46(12) . . ?
N7 La1 N8 59.54(13) . . ?
N6 Co1 N2 169.57(17) . . ?
N6 Co1 N4 89.14(16) . . ?
N2 Co1 N4 99.21(17) . . ?
N6 Co1 N5 78.63(17) . . ?
N2 Co1 N5 94.45(17) . . ?
N4 Co1 N5 94.07(17) . . ?
N6 Co1 N1 93.89(18) . . ?
N2 Co1 N1 78.31(18) . . ?
N4 Co1 N1 174.53(19) . . ?
N5 Co1 N1 91.00(18) . . ?
N6 Co1 N3 95.05(16) . . ?
N2 Co1 N3 92.84(17) . . ?
N4 Co1 N3 77.78(17) . . ?
N5 Co1 N3 169.86(17) . . ?
N1 Co1 N3 97.39(18) . . ?
N9 O1 La1 99.7(3) . . ?
N9 O2 La1 96.4(3) . . ?
N10 O4 La1 98.7(3) . . ?
N10 O5 La1 95.3(3) . . ?
N11 O7 La1 101.0(3) . . ?
N11 O8 La1 93.2(3) . . ?
N12 O10 La1 94.5(3) . . ?
N12 O11 La1 100.7(3) . . ?
N13 O13 La1 94.8(3) . . ?
N13 O14 La1 99.0(3) . . ?
C1 N1 C12 117.7(5) . . ?
C1 N1 Co1 129.0(4) . . ?
C12 N1 Co1 113.3(4) . . ?
C10 N2 C11 118.6(5) . . ?
C10 N2 Co1 127.2(4) . . ?
C11 N2 Co1 114.2(4) . . ?
C13 N3 C24 116.9(5) . . ?
C13 N3 Co1 129.8(4) . . ?
C24 N3 Co1 113.2(4) . . ?
C22 N4 C23 117.5(5) . . ?
C22 N4 Co1 128.3(4) . . ?
C23 N4 Co1 114.0(3) . . ?
C25 N5 C36 117.1(5) . . ?
C25 N5 Co1 130.0(4) . . ?
C36 N5 Co1 112.8(4) . . ?
C34 N6 C35 118.0(5) . . ?
C34 N6 Co1 128.3(4) . . ?
C35 N6 Co1 113.7(3) . . ?
C37 N7 C48 117.7(5) . . ?
C37 N7 La1 120.1(4) . . ?
C48 N7 La1 122.2(3) . . ?
C46 N8 C47 117.9(5) . . ?
C46 N8 La1 121.8(4) . . ?
C47 N8 La1 120.0(4) . . ?
O3 N9 O2 123.2(6) . . ?
O3 N9 O1 120.6(5) . . ?
O2 N9 O1 116.1(5) . . ?
O6 N10 O5 121.7(5) . . ?
O6 N10 O4 120.7(5) . . ?
O5 N10 O4 117.6(4) . . ?
O9 N11 O7 120.5(4) . . ?
O9 N11 O8 121.8(5) . . ?
O7 N11 O8 117.7(4) . . ?
O12 N12 O10 122.1(5) . . ?
O12 N12 O11 121.2(5) . . ?
O10 N12 O11 116.8(4) . . ?
O15 N13 O14 121.8(5) . . ?
O15 N13 O13 120.8(5) . . ?
O14 N13 O13 117.4(5) . . ?
N1 C1 C2 123.0(7) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 118.8(7) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C12 116.7(6) . . ?
C3 C4 C5 125.1(7) . . ?
C12 C4 C5 118.2(7) . . ?
C6 C5 C4 121.2(7) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 122.5(7) . . ?
C5 C6 H6A 118.8 . . ?
C7 C6 H6A 118.8 . . ?
C8 C7 C11 116.7(6) . . ?
C8 C7 C6 125.0(6) . . ?
C11 C7 C6 118.4(7) . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 119.2(6) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
N2 C10 C9 121.7(5) . . ?
N2 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
N2 C11 C7 123.1(6) . . ?
N2 C11 C12 117.2(5) . . ?
C7 C11 C12 119.6(6) . . ?
N1 C12 C4 123.0(6) . . ?
N1 C12 C11 117.0(5) . . ?
C4 C12 C11 120.1(6) . . ?
N3 C13 C14 123.1(6) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 119.9(6) . . ?
C14 C15 H15A 120 . . ?
C16 C15 H15A 120 . . ?
C24 C16 C15 116.9(6) . . ?
C24 C16 C17 119.6(6) . . ?
C15 C16 C17 123.4(6) . . ?
C18 C17 C16 121.3(6) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 120.8(6) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C23 117.8(5) . . ?
C20 C19 C18 122.7(6) . . ?
C23 C19 C18 119.5(5) . . ?
C21 C20 C19 119.2(6) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C20 C21 C22 119.4(6) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
N4 C22 C21 123.4(5) . . ?
N4 C22 H22A 118.3 . . ?
C21 C22 H22A 118.3 . . ?
N4 C23 C19 122.8(5) . . ?
N4 C23 C24 118.3(5) . . ?
C19 C23 C24 118.9(5) . . ?
N3 C24 C16 123.4(5) . . ?
N3 C24 C23 116.7(5) . . ?
C16 C24 C23 119.8(5) . . ?
N5 C25 C26 123.3(6) . . ?
N5 C25 H25A 118.3 . . ?
C26 C25 H25A 118.3 . . ?
C27 C26 C25 119.8(6) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 119.1(6) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
C36 C28 C27 117.9(5) . . ?
C36 C28 C29 118.6(5) . . ?
C27 C28 C29 123.5(6) . . ?
C30 C29 C28 120.9(6) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C31 121.7(6) . . ?
C29 C30 H30A 119.1 . . ?
C31 C30 H30A 119.1 . . ?
C35 C31 C32 116.9(6) . . ?
C35 C31 C30 119.0(6) . . ?
C32 C31 C30 124.1(6) . . ?
C33 C32 C31 119.3(5) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 120.3(6) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
N6 C34 C33 122.6(6) . . ?
N6 C34 H34A 118.7 . . ?
C33 C34 H34A 118.7 . . ?
N6 C35 C31 122.8(5) . . ?
N6 C35 C36 118.0(5) . . ?
C31 C35 C36 119.2(5) . . ?
N5 C36 C28 122.6(5) . . ?
N5 C36 C35 116.8(5) . . ?
C28 C36 C35 120.5(5) . . ?
N7 C37 C38 123.8(6) . . ?
N7 C37 H37A 118.1 . . ?
C38 C37 H37A 118.1 . . ?
C39 C38 C37 118.9(6) . . ?
C39 C38 H38A 120.5 . . ?
C37 C38 H38A 120.5 . . ?
C38 C39 C40 119.3(5) . . ?
C38 C39 H39A 120.4 . . ?
C40 C39 H39A 120.4 . . ?
C39 C40 C48 118.3(5) . . ?
C39 C40 C41 122.1(6) . . ?
C48 C40 C41 119.7(6) . . ?
C42 C41 C40 121.7(6) . . ?
C42 C41 H41A 119.1 . . ?
C40 C41 H41A 119.1 . . ?
C41 C42 C43 120.4(7) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.8 . . ?
C47 C43 C44 118.3(6) . . ?
C47 C43 C42 119.2(6) . . ?
C44 C43 C42 122.5(6) . . ?
C45 C44 C43 119.6(6) . . ?
C45 C44 H44A 120.2 . . ?
C43 C44 H44A 120.2 . . ?
C44 C45 C46 118.3(6) . . ?
C44 C45 H45A 120.9 . . ?
C46 C45 H45A 120.9 . . ?
N8 C46 C45 124.4(6) . . ?
N8 C46 H46A 117.8 . . ?
C45 C46 H46A 117.8 . . ?
N8 C47 C43 121.4(6) . . ?
N8 C47 C48 118.7(5) . . ?
C43 C47 C48 119.8(5) . . ?
N7 C48 C40 122.0(5) . . ?
N7 C48 C47 119.3(5) . . ?
C40 C48 C47 118.6(5) . . ?


