#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:32:22 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290968 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715234.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715234
loop_
_publ_author_name
'Jiao, Yushu'
'Sanz, Sergio'
'Koláčná, Lucie'
'van Leusen, Jan'
'Izarova, Natalya V.'
'Sarwar, Sidra'
'Ludvík, Jiří'
'Kögerler, Paul'
_publ_section_title
;
 Coordination-triggered redox activity of early and late lanthanide
 calix[4]arene complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4930
_journal_page_last               4936
_journal_paper_doi               10.1039/d3dt03828a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C74 H111 N2 Nd O8'
_chemical_formula_weight         1300.88
_chemical_name_systematic        (N(nBu)4)2[NdIIIL(acac)2]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-05 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.771(5)
_cell_length_b                   16.145(3)
_cell_length_c                   21.069(4)
_cell_measurement_reflns_used    2833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.76
_cell_measurement_theta_min      1.70
_cell_volume                     6984(3)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Diamond 4'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35449
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.114
_diffrn_source                   'Genix Mo'
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.8726
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian 
integration.
Afterwards scaling of reflection intensities was 
performed within STOE LANA.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6166
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0699P)²+80.3664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4033
_reflns_number_total             6166
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03828a2.cif
_cod_data_source_block           nd_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715231--7715236.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7715234
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 1.000000 0.75033(4) 1.250000 0.02402(18) Uani 1 2 d S T P . .
O1 O 0.9433(2) 0.8456(3) 1.1634(3) 0.0277(12) Uani 1 1 d . . . . .
O2 O 1.0825(2) 0.8129(3) 1.2130(3) 0.0254(12) Uani 1 1 d . . . . .
O1A O 1.0040(3) 0.6655(3) 1.3497(3) 0.0363(14) Uani 1 1 d . . . . .
O2A O 1.1050(3) 0.6754(3) 1.3162(3) 0.0293(12) Uani 1 1 d . . . . .
C1A C 1.0334(5) 0.6405(6) 1.4710(5) 0.053(3) Uani 1 1 d . . . . .
H1AA H 1.073159 0.634027 1.518885 0.079 Uiso 1 1 calc R U . . .
H1AB H 1.008151 0.687419 1.472879 0.079 Uiso 1 1 calc R U . . .
H1AC H 1.007308 0.589871 1.458951 0.079 Uiso 1 1 calc R U . . .
C2A C 1.0514(4) 0.6562(5) 1.4133(5) 0.035(2) Uani 1 1 d . . . . .
C3A C 1.1171(4) 0.6566(5) 1.4338(4) 0.0308(19) Uani 1 1 d . . . . .
H3A H 1.148391 0.650220 1.484428 0.037 Uiso 1 1 calc R U . . .
C4A C 1.1398(4) 0.6658(4) 1.3851(5) 0.0325(19) Uani 1 1 d . . . . .
C5A C 1.2129(4) 0.6633(5) 1.4161(5) 0.040(2) Uani 1 1 d . . . . .
H5AA H 1.235023 0.655697 1.469453 0.059 Uiso 1 1 calc R U . . .
H5AB H 1.223662 0.617027 1.393937 0.059 Uiso 1 1 calc R U . . .
H5AC H 1.227160 0.715366 1.404816 0.059 Uiso 1 1 calc R U . . .
C2M C 1.1254(4) 0.7637(5) 1.1979(5) 0.037(2) Uani 1 1 d . . . . .
H2MA H 1.117123 0.704732 1.200873 0.056 Uiso 1 1 calc R U . . .
H2MB H 1.117348 0.776443 1.148564 0.056 Uiso 1 1 calc R U . . .
H2MC H 1.170826 0.776475 1.234226 0.056 Uiso 1 1 calc R U . . .
C101 C 0.9092(4) 0.9006(5) 1.1143(4) 0.0298(18) Uani 1 1 d . . . . .
C102 C 0.8500(4) 0.9306(4) 1.1045(4) 0.0258(17) Uani 1 1 d . . . . .
C103 C 0.8163(4) 0.9928(4) 1.0531(4) 0.0267(18) Uani 1 1 d . . . . .
H10A H 0.776724 1.013034 1.048121 0.032 Uiso 1 1 calc R U . . .
C104 C 0.8387(4) 1.0263(4) 1.0085(4) 0.0309(19) Uani 1 1 d . . . . .
C105 C 0.8969(4) 0.9943(4) 1.0182(4) 0.0281(18) Uani 1 1 d . . . . .
H10B H 0.913449 1.015763 0.988867 0.034 Uiso 1 1 calc R U . . .
C106 C 0.9321(4) 0.9323(4) 1.0691(4) 0.0248(17) Uani 1 1 d . . . . .
C107 C 0.8021(5) 1.0976(5) 0.9555(5) 0.046(2) Uani 1 1 d . . . . .
C108 C 0.7951(7) 1.0764(9) 0.8764(8) 0.031(4) Uani 0.528(14) 1 d . . P A 1
H10C H 0.837467 1.058766 0.883743 0.047 Uiso 0.528(14) 1 calc R U P A 1
H10D H 0.763301 1.031849 0.852526 0.047 Uiso 0.528(14) 1 calc R U P A 1
H10E H 0.780492 1.125934 0.845251 0.047 Uiso 0.528(14) 1 calc R U P A 1
C109 C 0.7453(8) 1.1219(11) 0.9476(10) 0.037(5) Uani 0.528(14) 1 d . . P A 1
H10F H 0.727735 1.167606 0.912278 0.056 Uiso 0.528(14) 1 calc R U P A 1
H10G H 0.714571 1.075440 0.929625 0.056 Uiso 0.528(14) 1 calc R U P A 1
H10H H 0.751836 1.140478 0.995159 0.056 Uiso 0.528(14) 1 calc R U P A 1
C110 C 0.8575(10) 1.1717(9) 0.9828(12) 0.055(6) Uani 0.528(14) 1 d . . P A 1
H11C H 0.897708 1.149324 0.987362 0.082 Uiso 0.528(14) 1 calc R U P A 1
H11D H 0.841256 1.216744 0.946689 0.082 Uiso 0.528(14) 1 calc R U P A 1
H11E H 0.866435 1.193048 1.030557 0.082 Uiso 0.528(14) 1 calc R U P A 1
C111 C 0.8284(9) 1.1366(12) 0.9222(12) 0.043(6) Uani 0.472(14) 1 d . . P A 2
H11F H 0.798743 1.180088 0.890538 0.064 Uiso 0.472(14) 1 calc R U P A 2
H11G H 0.869734 1.161640 0.958885 0.064 Uiso 0.472(14) 1 calc R U P A 2
H11H H 0.836434 1.097260 0.892179 0.064 Uiso 0.472(14) 1 calc R U P A 2
C112 C 0.7306(9) 1.0634(10) 0.8986(9) 0.036(5) Uani 0.472(14) 1 d . . P A 2
H11I H 0.712697 1.034837 0.925537 0.053 Uiso 0.472(14) 1 calc R U P A 2
H11J H 0.702181 1.109941 0.871059 0.053 Uiso 0.472(14) 1 calc R U P A 2
H11K H 0.733172 1.024740 0.864297 0.053 Uiso 0.472(14) 1 calc R U P A 2
C113 C 0.7816(10) 1.1646(11) 1.0005(13) 0.043(6) Uani 0.472(14) 1 d . . P A 2
H11L H 0.762032 1.134623 1.025116 0.064 Uiso 0.472(14) 1 calc R U P A 2
H11M H 0.820549 1.194014 1.037265 0.064 Uiso 0.472(14) 1 calc R U P A 2
H11N H 0.750099 1.204497 0.965728 0.064 Uiso 0.472(14) 1 calc R U P A 2
C201 C 1.0923(4) 0.8983(4) 1.2095(4) 0.0272(17) Uani 1 1 d . . . . .
C202 C 1.0535(3) 0.9407(4) 1.1436(4) 0.0250(17) Uani 1 1 d . . . . .
C203 C 1.0682(4) 1.0243(5) 1.1409(4) 0.0279(18) Uani 1 1 d . . . . .
H20A H 1.043066 1.053733 1.096225 0.033 Uiso 1 1 calc R U . . .
C204 C 1.1172(4) 1.0657(5) 1.2000(5) 0.0292(19) Uani 1 1 d . . . . .
C205 C 1.1518(4) 1.0217(5) 1.2654(4) 0.0267(17) Uani 1 1 d . . . . .
H20B H 1.185195 1.049448 1.307292 0.032 Uiso 1 1 calc R U . . .
C206 C 1.1397(3) 0.9389(4) 1.2721(4) 0.0230(16) Uani 1 1 d . . . . .
C207 C 1.1348(4) 1.1570(5) 1.1954(5) 0.038(2) Uani 1 1 d . . . . .
C208 C 1.0856(9) 1.2032(11) 1.1305(10) 0.038(5) Uani 0.506(15) 1 d . U P B 1
H20C H 1.042733 1.196514 1.126014 0.057 Uiso 0.506(15) 1 calc R U P B 1
H20D H 1.097161 1.262067 1.136159 0.057 Uiso 0.506(15) 1 calc R U P B 1
H20E H 1.084144 1.181628 1.086226 0.057 Uiso 0.506(15) 1 calc R U P B 1
C209 C 1.2012(9) 1.1637(11) 1.2065(10) 0.042(5) Uani 0.506(15) 1 d . U P B 1
H20F H 1.231601 1.132011 1.250128 0.063 Uiso 0.506(15) 1 calc R U P B 1
H20G H 1.201491 1.141559 1.163332 0.063 Uiso 0.506(15) 1 calc R U P B 1
H20H H 1.214509 1.221997 1.213265 0.063 Uiso 0.506(15) 1 calc R U P B 1
C210 C 1.1398(9) 1.2092(11) 1.2660(10) 0.044(5) Uani 0.506(15) 1 d . U P B 1
H21C H 1.097505 1.208185 1.263386 0.066 Uiso 0.506(15) 1 calc R U P B 1
H21D H 1.172739 1.183445 1.312030 0.066 Uiso 0.506(15) 1 calc R U P B 1
H21E H 1.152250 1.266626 1.264220 0.066 Uiso 0.506(15) 1 calc R U P B 1
C211 C 1.0690(9) 1.2043(11) 1.1479(10) 0.032(4) Uani 0.494(15) 1 d . U P B 2
H21F H 1.041528 1.173148 1.102636 0.049 Uiso 0.494(15) 1 calc R U P B 2
H21G H 1.046389 1.209777 1.175822 0.049 Uiso 0.494(15) 1 calc R U P B 2
H21H H 1.077807 1.259410 1.135500 0.049 Uiso 0.494(15) 1 calc R U P B 2
C212 C 1.1670(9) 1.1526(11) 1.1425(10) 0.040(5) Uani 0.494(15) 1 d . U P B 2
H21I H 1.136251 1.126048 1.095834 0.060 Uiso 0.494(15) 1 calc R U P B 2
H21J H 1.176608 1.208773 1.133063 0.060 Uiso 0.494(15) 1 calc R U P B 2
H21K H 1.207377 1.120272 1.167016 0.060 Uiso 0.494(15) 1 calc R U P B 2
C213 C 1.1771(9) 1.1935(10) 1.2594(9) 0.036(5) Uani 0.494(15) 1 d . U P B 2
H21L H 1.184745 1.250710 1.250196 0.054 Uiso 0.494(15) 1 calc R U P B 2
H21M H 1.159022 1.193303 1.292192 0.054 Uiso 0.494(15) 1 calc R U P B 2
H21N H 1.218356 1.162954 1.282508 0.054 Uiso 0.494(15) 1 calc R U P B 2
C1C2 C 0.9959(4) 0.9013(5) 1.0788(4) 0.0284(18) Uani 1 1 d . . . . .
H1CA H 0.998278 0.840437 1.085497 0.034 Uiso 1 1 calc R U . . .
H1CB H 0.997610 0.913434 1.033697 0.034 Uiso 1 1 calc R U . . .
C2C1 C 1.1749(4) 0.8966(4) 1.3465(4) 0.0256(17) Uani 1 1 d . . . . .
H2C1 H 1.222358 0.906488 1.369851 0.031 Uiso 1 1 calc R U . . .
H2C2 H 1.167266 0.836084 1.340190 0.031 Uiso 1 1 calc R U . . .
N1 N 0.500000 1.0644(6) 0.750000 0.059(4) Uani 1 2 d S T P . .
C11N C 0.5476(5) 1.0067(5) 0.7425(7) 0.068(4) Uani 1 1 d . . . . .
H11A H 0.572303 0.974667 0.788633 0.082 Uiso 1 1 calc R U . . .
H11B H 0.522237 0.966701 0.702435 0.082 Uiso 1 1 calc R U . . .
C12N C 0.5957(5) 1.0508(6) 0.7267(7) 0.061(3) Uani 1 1 d . . . . .
H12A H 0.625973 1.084566 0.769778 0.073 Uiso 1 1 calc R U . . .
H12B H 0.571909 1.088496 0.684220 0.073 Uiso 1 1 calc R U . . .
C13N C 0.6341(5) 0.9882(6) 0.7099(6) 0.049(3) Uani 1 1 d . . . . .
H13A H 0.603551 0.951365 0.669652 0.059 Uiso 1 1 calc R U . . .
H13B H 0.660608 0.953564 0.753901 0.059 Uiso 1 1 calc R U . . .
C14N C 0.6788(4) 1.0308(6) 0.6875(5) 0.052(3) Uani 1 1 d . . . . .
H14A H 0.702853 0.988895 0.677084 0.079 Uiso 1 1 calc R U . . .
H14B H 0.652610 1.064384 0.643463 0.079 Uiso 1 1 calc R U . . .
H14C H 0.709620 1.066581 0.727643 0.079 Uiso 1 1 calc R U . . .
C21N C 0.5357(5) 1.1201(5) 0.8172(6) 0.053(3) Uani 1 1 d . . . . .
H21A H 0.570485 1.150116 0.813978 0.064 Uiso 1 1 calc R U . . .
H21B H 0.504634 1.161926 0.815868 0.064 Uiso 1 1 calc R U . . .
C22N C 0.5660(5) 1.0752(6) 0.8906(7) 0.067(4) Uani 1 1 d . . . . .
H22A H 0.532294 1.043372 0.894505 0.081 Uiso 1 1 calc R U . . .
H22B H 0.599805 1.036086 0.894830 0.081 Uiso 1 1 calc R U . . .
C23N C 0.5959(5) 1.1385(7) 0.9509(7) 0.066(3) Uani 1 1 d . . . . .
H23A H 0.561490 1.176391 0.946753 0.080 Uiso 1 1 calc R U . . .
H23B H 0.627897 1.171805 0.944855 0.080 Uiso 1 1 calc R U . . .
C24N C 0.6301(6) 1.0984(8) 1.0274(7) 0.085(4) Uani 1 1 d . . . . .
H24A H 0.648897 1.141754 1.065034 0.128 Uiso 1 1 calc R U . . .
H24B H 0.598422 1.066290 1.033952 0.128 Uiso 1 1 calc R U . . .
H24C H 0.664810 1.061705 1.032055 0.128 Uiso 1 1 calc R U . . .
N1S N 0.5512(7) 0.3212(10) 0.8204(9) 0.049(4) Uani 0.5 1 d . . P . .
C1S C 0.5270(8) 0.3815(10) 0.7866(10) 0.034(4) Uani 0.5 1 d . . P . .
C2S C 0.500000 0.4560(7) 0.750000 0.040(3) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O1 93.4(3) . 2_757 ?
O1 Nd1 O1A 145.33(18) . . ?
O1 Nd1 O1A 86.48(19) 2_757 . ?
O1 Nd1 O1A 86.48(19) . 2_757 ?
O1 Nd1 O1A 145.33(19) 2_757 2_757 ?
O1A Nd1 O1A 112.6(3) . 2_757 ?
O1 Nd1 O2A 144.60(18) . . ?
O1 Nd1 O2A 81.68(18) 2_757 . ?
O1A Nd1 O2A 69.72(17) . . ?
O1A Nd1 O2A 78.71(18) 2_757 . ?
O1 Nd1 O2A 81.68(18) . 2_757 ?
O1 Nd1 O2A 144.59(18) 2_757 2_757 ?
O1A Nd1 O2A 78.71(18) . 2_757 ?
O1A Nd1 O2A 69.72(18) 2_757 2_757 ?
O2A Nd1 O2A 121.5(2) . 2_757 ?
O1 Nd1 O2 74.29(17) . . ?
O1 Nd1 O2 75.38(17) 2_757 . ?
O1A Nd1 O2 138.16(17) . . ?
O1A Nd1 O2 71.23(17) 2_757 . ?
O2A Nd1 O2 70.53(16) . . ?
O2A Nd1 O2 134.92(16) 2_757 . ?
O1 Nd1 O2 75.38(17) . 2_757 ?
O1 Nd1 O2 74.29(16) 2_757 2_757 ?
O1A Nd1 O2 71.23(17) . 2_757 ?
O1A Nd1 O2 138.16(17) 2_757 2_757 ?
O2A Nd1 O2 134.92(16) . 2_757 ?
O2A Nd1 O2 70.53(16) 2_757 2_757 ?
O2 Nd1 O2 135.2(2) . 2_757 ?
C101 O1 Nd1 177.9(5) . . ?
C201 O2 C2M 112.0(6) . . ?
C201 O2 Nd1 123.7(4) . . ?
C2M O2 Nd1 124.2(4) . . ?
C2A O1A Nd1 127.3(5) . . ?
C4A O2A Nd1 126.6(5) . . ?
O1A C2A C3A 126.3(8) . . ?
O1A C2A C1A 114.8(8) . . ?
C3A C2A C1A 118.8(8) . . ?
C4A C3A C2A 124.3(8) . . ?
O2A C4A C3A 126.0(8) . . ?
O2A C4A C5A 116.2(7) . . ?
C3A C4A C5A 117.8(8) . . ?
O1 C101 C102 122.3(7) . . ?
O1 C101 C106 119.3(7) . . ?
C102 C101 C106 118.4(7) . . ?
C103 C102 C101 120.3(7) . . ?
C103 C102 C2C1 121.1(7) . 2_757 ?
C101 C102 C2C1 118.5(7) . 2_757 ?
C102 C103 C104 122.3(7) . . ?
C105 C104 C103 116.3(7) . . ?
C105 C104 C107 122.9(8) . . ?
C103 C104 C107 120.7(7) . . ?
C104 C105 C106 123.1(7) . . ?
C105 C106 C101 119.5(7) . . ?
C105 C106 C1C2 120.9(7) . . ?
C101 C106 C1C2 119.5(6) . . ?
C111 C107 C104 120.1(11) . . ?
C109 C107 C104 118.6(10) . . ?
C111 C107 C112 112.0(13) . . ?
C104 C107 C112 106.6(8) . . ?
C109 C107 C108 111.1(11) . . ?
C104 C107 C108 108.4(8) . . ?
C109 C107 C110 114.2(12) . . ?
C104 C107 C110 103.3(9) . . ?
C108 C107 C110 99.2(11) . . ?
C111 C107 C113 110.4(12) . . ?
C104 C107 C113 107.1(9) . . ?
C112 C107 C113 98.3(12) . . ?
C206 C201 C202 121.6(7) . . ?
C206 C201 O2 119.2(6) . . ?
C202 C201 O2 119.2(7) . . ?
C201 C202 C203 117.3(7) . . ?
C201 C202 C1C2 122.6(6) . . ?
C203 C202 C1C2 120.1(7) . . ?
C204 C203 C202 123.1(7) . . ?
C203 C204 C205 117.2(7) . . ?
C203 C204 C207 122.6(7) . . ?
C205 C204 C207 120.2(7) . . ?
C206 C205 C204 122.8(7) . . ?
C205 C206 C201 117.9(7) . . ?
C205 C206 C2C1 120.2(7) . . ?
C201 C206 C2C1 121.8(6) . . ?
C209 C207 C208 113.2(12) . . ?
C213 C207 C204 116.3(10) . . ?
C209 C207 C204 111.1(9) . . ?
C208 C207 C204 115.1(10) . . ?
C213 C207 C211 115.4(12) . . ?
C204 C207 C211 106.8(9) . . ?
C213 C207 C212 109.3(11) . . ?
C204 C207 C212 103.5(8) . . ?
C211 C207 C212 104.2(11) . . ?
C209 C207 C210 103.5(11) . . ?
C208 C207 C210 103.9(11) . . ?
C204 C207 C210 109.1(9) . . ?
C202 C1C2 C106 112.0(7) . . ?
C206 C2C1 C102 109.7(6) . 2_757 ?
C21N N1 C21N 107.6(9) . 2_656 ?
C21N N1 C11N 111.1(6) . . ?
C21N N1 C11N 110.9(6) 2_656 . ?
C21N N1 C11N 110.9(6) . 2_656 ?
C21N N1 C11N 111.1(6) 2_656 2_656 ?
C11N N1 C11N 105.2(9) . 2_656 ?
C12N C11N N1 114.4(7) . . ?
C11N C12N C13N 110.2(8) . . ?
C12N C13N C14N 111.4(8) . . ?
C22N C21N N1 114.8(7) . . ?
C23N C22N C21N 108.4(8) . . ?
C22N C23N C24N 112.1(10) . . ?
N1S C1S C2S 176.7(18) . . ?
N1S C1S C1S 123.8(11) . 2_656 ?
C2S C1S C1S 59.4(7) . 2_656 ?
C1S C2S C1S 61.2(14) 2_656 . ?
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 O1 2.244(5) . ?
Nd1 O1 2.244(5) 2_757 ?
Nd1 O1A 2.469(5) . ?
Nd1 O1A 2.469(5) 2_757 ?
Nd1 O2A 2.475(5) . ?
Nd1 O2A 2.475(5) 2_757 ?
Nd1 O2 2.650(5) . ?
Nd1 O2 2.650(5) 2_757 ?
O1 C101 1.292(9) . ?
O2 C201 1.406(8) . ?
O2 C2M 1.448(8) . ?
O1A C2A 1.251(10) . ?
O2A C4A 1.267(9) . ?
C1A C2A 1.498(11) . ?
C2A C3A 1.397(11) . ?
C3A C4A 1.386(11) . ?
C4A C5A 1.518(11) . ?
C101 C102 1.402(10) . ?
C101 C106 1.411(11) . ?
C102 C103 1.396(10) . ?
C102 C2C1 1.528(10) 2_757 ?
C103 C104 1.401(11) . ?
C104 C105 1.392(11) . ?
C104 C107 1.532(11) . ?
C105 C106 1.397(10) . ?
C106 C1C2 1.510(10) . ?
C107 C111 1.314(19) . ?
C107 C109 1.333(17) . ?
C107 C112 1.606(19) . ?
C107 C108 1.627(17) . ?
C107 C110 1.654(19) . ?
C107 C113 1.67(2) . ?
C201 C206 1.394(10) . ?
C201 C202 1.398(10) . ?
C202 C203 1.403(10) . ?
C202 C1C2 1.504(10) . ?
C203 C204 1.375(11) . ?
C204 C205 1.393(10) . ?
C204 C207 1.549(10) . ?
C205 C206 1.389(10) . ?
C206 C2C1 1.517(10) . ?
C207 C213 1.345(18) . ?
C207 C209 1.479(18) . ?
C207 C208 1.478(19) . ?
C207 C211 1.567(19) . ?
C207 C212 1.642(18) . ?
C207 C210 1.659(19) . ?
N1 C21N 1.524(11) . ?
N1 C21N 1.524(11) 2_656 ?
N1 C11N 1.534(10) . ?
N1 C11N 1.534(10) 2_656 ?
C11N C12N 1.521(12) . ?
C12N C13N 1.519(12) . ?
C13N C14N 1.526(12) . ?
C21N C22N 1.522(14) . ?
C22N C23N 1.500(15) . ?
C23N C24N 1.536(14) . ?
N1S C1S 1.17(2) . ?
C1S C2S 1.398(19) . ?
C1S C1S 1.42(3) 2_656 ?
