#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/30/7223033.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_7223033
loop_
_publ_author_name
'Lin, Shuang-Yan'
'Li, Xiao-Lei'
'Ke, Hongshan'
'Xu, Zhikun'
_publ_section_title
;
 A series of tetranuclear lanthanide compounds constructed by in situ
 polydentate ligands: synthesis, structure, and SMM behaviour of the
 Dy4compound
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9167
_journal_paper_doi               10.1039/C5CE01818H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C98 H126 N6 Nd4 O40'
_chemical_formula_weight         2605.01
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-10 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.2950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.9021(10)
_cell_length_b                   17.0746(6)
_cell_length_c                   27.7311(10)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.53
_cell_volume                     11109.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30190
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  0.7234
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sadabs;bruker 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5264
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         10922
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+28.6812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                8444
_reflns_number_total             10922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01818h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7223033--7223036.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7223033
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd 0.418889(12) 0.341250(17) 0.439712(11) 0.02682(9) Uani 1 1 d .
Nd2 Nd 0.437904(12) 0.557508(16) 0.469390(11) 0.02422(9) Uani 1 1 d .
O1 O 0.35255(16) 0.6214(2) 0.44123(15) 0.0365(9) Uani 1 1 d .
O2 O 0.2141(2) 0.7316(4) 0.3265(2) 0.0816(18) Uani 1 1 d .
O3 O 0.45984(15) 0.4258(2) 0.51667(13) 0.0268(8) Uani 1 1 d .
O4 O 0.52169(15) 0.5533(2) 0.56226(13) 0.0259(8) Uani 1 1 d .
O5 O 0.45736(19) 0.5515(3) 0.67364(17) 0.0470(11) Uani 1 1 d .
H5 H 0.4922 0.5630 0.6902 0.070 Uiso 1 1 calc R
O6 O 0.36279(15) 0.4626(2) 0.40203(14) 0.0297(8) Uani 1 1 d .
O7 O 0.34176(17) 0.3557(2) 0.46788(17) 0.0424(10) Uani 1 1 d .
O8 O 0.27936(19) 0.5916(3) 0.25536(17) 0.0480(11) Uani 1 1 d .
O9 O 0.3181(2) 0.4949(4) 0.13281(19) 0.0740(17) Uani 1 1 d .
H9 H 0.2924 0.5263 0.1120 0.111 Uiso 1 1 calc R
O10 O 0.42454(19) 0.4529(3) 0.25248(17) 0.0501(12) Uani 1 1 d .
H10 H 0.4194 0.4384 0.2214 0.075 Uiso 1 1 calc R
O11 O 0.52252(15) 0.3089(2) 0.49650(14) 0.0312(9) Uani 1 1 d .
O12 O 0.58033(17) 0.3546(2) 0.60989(15) 0.0354(9) Uani 1 1 d .
O13 O 0.38854(17) 0.3525(2) 0.33930(15) 0.0351(9) Uani 1 1 d .
H13 H 0.3713 0.3998 0.3204 0.042 Uiso 1 1 calc R
O14 O 0.33829(17) 0.2468(2) 0.37838(16) 0.0405(10) Uani 1 1 d .
H14 H 0.3037 0.2460 0.3797 0.049 Uiso 1 1 calc R
O15 O 0.4571(2) 0.1542(3) 0.3006(2) 0.0650(14) Uani 1 1 d .
H15 H 0.4492 0.1835 0.2735 0.098 Uiso 1 1 calc R
O16 O 0.42407(18) 0.2319(2) 0.50025(17) 0.0454(11) Uani 1 1 d .
O17 O 0.3428(2) 0.1650(3) 0.4586(2) 0.0630(14) Uani 1 1 d .
O18 O 0.2333(3) 0.3414(4) 0.2169(3) 0.094(2) Uani 1 1 d .
H18 H 0.2502 0.3066 0.2090 0.140 Uiso 1 1 calc R
O19 O 0.2640(3) 0.6229(5) 0.0708(4) 0.135(3) Uani 1 1 d D
H19 H 0.2291 0.6336 0.0559 0.203 Uiso 1 1 calc R
O20 O 0.4223(5) 0.1994(6) 0.1942(4) 0.194(5) Uani 1 1 d DU
H20 H 0.435(3) 0.162(8) 0.180(3) 0.291 Uiso 1 1 calc R
N1 N 0.40924(19) 0.5435(3) 0.54406(17) 0.0298(10) Uani 1 1 d .
N2 N 0.3227(2) 0.4708(3) 0.26765(18) 0.0347(11) Uani 1 1 d D
H2 H 0.2903 0.4364 0.2591 0.052 Uiso 1 1 d RD
N3 N 0.44683(19) 0.2241(3) 0.39821(18) 0.0325(11) Uani 1 1 d .
C1 C 0.3113(2) 0.6300(3) 0.4519(2) 0.0345(13) Uani 1 1 d .
C2 C 0.2596(3) 0.6671(4) 0.4138(3) 0.0430(15) Uani 1 1 d .
C3 C 0.2154(3) 0.6759(4) 0.4259(3) 0.0573(19) Uani 1 1 d .
H3 H 0.1808 0.6991 0.3989 0.069 Uiso 1 1 calc R
C4 C 0.2196(3) 0.6523(4) 0.4755(3) 0.0547(18) Uani 1 1 d .
C5 C 0.2697(3) 0.6166(4) 0.5125(3) 0.0495(17) Uani 1 1 d .
H5A H 0.2734 0.5992 0.5466 0.059 Uiso 1 1 calc R
C6 C 0.3151(3) 0.6045(4) 0.5029(2) 0.0390(14) Uani 1 1 d .
C7 C 0.2542(3) 0.6960(4) 0.3626(3) 0.0569(19) Uani 1 1 d .
H7 H 0.2854 0.6863 0.3564 0.068 Uiso 1 1 calc R
C8 C 0.1715(3) 0.6645(5) 0.4881(4) 0.076(3) Uani 1 1 d .
H8A H 0.1700 0.7198 0.4969 0.114 Uiso 1 1 calc R
H8B H 0.1779 0.6320 0.5197 0.114 Uiso 1 1 calc R
H8C H 0.1353 0.6497 0.4558 0.114 Uiso 1 1 calc R
C9 C 0.3647(2) 0.5643(4) 0.5457(2) 0.0379(14) Uani 1 1 d .
H9A H 0.3638 0.5521 0.5787 0.045 Uiso 1 1 calc R
C10 C 0.4550(2) 0.4983(3) 0.5895(2) 0.0284(12) Uani 1 1 d .
C11 C 0.4553(2) 0.4180(3) 0.5653(2) 0.0320(13) Uani 1 1 d .
H11A H 0.4878 0.3869 0.5930 0.038 Uiso 1 1 calc R
H11B H 0.4197 0.3898 0.5565 0.038 Uiso 1 1 calc R
C12 C 0.5104(2) 0.5424(3) 0.6065(2) 0.0324(13) Uani 1 1 d .
H12A H 0.5084 0.5942 0.6215 0.039 Uiso 1 1 calc R
H12B H 0.5424 0.5130 0.6363 0.039 Uiso 1 1 calc R
C13 C 0.4484(2) 0.4824(4) 0.6403(2) 0.0358(14) Uani 1 1 d .
H13A H 0.4096 0.4619 0.6281 0.043 Uiso 1 1 calc R
H13B H 0.4761 0.4417 0.6632 0.043 Uiso 1 1 calc R
C14 C 0.3066(2) 0.4678(3) 0.3757(2) 0.0306(12) Uani 1 1 d .
C15 C 0.2775(2) 0.5051(3) 0.3235(2) 0.0315(13) Uani 1 1 d .
C16 C 0.2188(3) 0.5120(4) 0.2964(2) 0.0441(16) Uani 1 1 d .
H16 H 0.2003 0.5373 0.2614 0.053 Uiso 1 1 calc R
C17 C 0.1859(3) 0.4834(4) 0.3186(3) 0.0511(18) Uani 1 1 d .
C18 C 0.2140(3) 0.4481(4) 0.3695(3) 0.0496(17) Uani 1 1 d .
H18A H 0.1928 0.4304 0.3864 0.059 Uiso 1 1 calc R
C19 C 0.2730(2) 0.4373(3) 0.3971(2) 0.0365(14) Uani 1 1 d .
C20 C 0.2967(3) 0.3898(4) 0.4465(3) 0.0437(16) Uani 1 1 d .
H20A H 0.2743 0.3850 0.4642 0.052 Uiso 1 1 calc R
C21 C 0.1219(3) 0.4909(6) 0.2880(3) 0.081(3) Uani 1 1 d .
H21A H 0.1056 0.4558 0.3046 0.121 Uiso 1 1 calc R
H21B H 0.1073 0.4766 0.2491 0.121 Uiso 1 1 calc R
H21C H 0.1112 0.5450 0.2903 0.121 Uiso 1 1 calc R
C22 C 0.3110(2) 0.5336(3) 0.2970(2) 0.0339(13) Uani 1 1 d .
H22 H 0.3478 0.5567 0.3258 0.041 Uiso 1 1 calc R
C23 C 0.3317(3) 0.5120(4) 0.2256(2) 0.0416(15) Uani 1 1 d .
C24 C 0.3023(3) 0.5922(4) 0.2198(3) 0.058(2) Uani 1 1 d .
H24A H 0.3304 0.6352 0.2298 0.070 Uiso 1 1 calc R
H24B H 0.2718 0.6003 0.1811 0.070 Uiso 1 1 calc R
C25 C 0.3045(3) 0.4637(5) 0.1719(3) 0.0568(19) Uani 1 1 d .
H25A H 0.3182 0.4090 0.1803 0.068 Uiso 1 1 calc R
H25B H 0.2626 0.4633 0.1561 0.068 Uiso 1 1 calc R
C26 C 0.3949(3) 0.5250(4) 0.2467(3) 0.0451(16) Uani 1 1 d .
H26A H 0.3998 0.5596 0.2207 0.054 Uiso 1 1 calc R
H26B H 0.4118 0.5517 0.2830 0.054 Uiso 1 1 calc R
C27 C 0.5437(2) 0.2399(3) 0.5159(2) 0.0292(12) Uani 1 1 d .
C28 C 0.5826(2) 0.2276(3) 0.5731(2) 0.0314(12) Uani 1 1 d .
C29 C 0.6060(3) 0.1525(3) 0.5923(3) 0.0407(15) Uani 1 1 d .
H29 H 0.6322 0.1462 0.6305 0.049 Uiso 1 1 calc R
C30 C 0.5928(3) 0.0883(4) 0.5587(3) 0.0438(16) Uani 1 1 d .
C31 C 0.5532(3) 0.1006(4) 0.5032(3) 0.0431(15) Uani 1 1 d .
H31 H 0.5426 0.0570 0.4789 0.052 Uiso 1 1 calc R
C32 C 0.5279(2) 0.1727(3) 0.4808(2) 0.0344(13) Uani 1 1 d .
C33 C 0.5956(3) 0.2858(4) 0.6153(2) 0.0393(14) Uani 1 1 d .
H33 H 0.6192 0.2687 0.6523 0.047 Uiso 1 1 calc R
C34 C 0.6182(3) 0.0089(4) 0.5807(3) 0.068(2) Uani 1 1 d .
H34A H 0.6378 0.0097 0.6212 0.102 Uiso 1 1 calc R
H34B H 0.6455 -0.0042 0.5682 0.102 Uiso 1 1 calc R
H34C H 0.5878 -0.0305 0.5670 0.102 Uiso 1 1 calc R
C35 C 0.4853(2) 0.1723(3) 0.4224(2) 0.0361(14) Uani 1 1 d .
H35 H 0.4861 0.1300 0.4005 0.043 Uiso 1 1 calc R
C36 C 0.4014(2) 0.2136(3) 0.3399(2) 0.0364(14) Uani 1 1 d .
C37 C 0.3963(3) 0.2904(3) 0.3099(2) 0.0374(14) Uani 1 1 d .
H37A H 0.4312 0.2994 0.3073 0.045 Uiso 1 1 calc R
H37B H 0.3635 0.2879 0.2719 0.045 Uiso 1 1 calc R
C38 C 0.3466(3) 0.1957(4) 0.3424(3) 0.0440(15) Uani 1 1 d .
H38A H 0.3135 0.2001 0.3047 0.053 Uiso 1 1 calc R
H38B H 0.3482 0.1411 0.3549 0.053 Uiso 1 1 calc R
C39 C 0.4087(3) 0.1462(4) 0.3076(3) 0.0490(17) Uani 1 1 d .
H39A H 0.4117 0.0965 0.3272 0.059 Uiso 1 1 calc R
H39B H 0.3742 0.1431 0.2707 0.059 Uiso 1 1 calc R
C40 C 0.4150(3) 0.1208(4) 0.5460(3) 0.0518(18) Uani 1 1 d .
C41 C 0.3807(4) 0.0625(4) 0.5496(3) 0.071(2) Uani 1 1 d .
H41 H 0.3417 0.0585 0.5223 0.085 Uiso 1 1 calc R
C42 C 0.4040(5) 0.0110(5) 0.5932(4) 0.091(3) Uani 1 1 d .
H42 H 0.3802 -0.0273 0.5966 0.109 Uiso 1 1 calc R
C43 C 0.4592(5) 0.0134(6) 0.6310(5) 0.097(4) Uani 1 1 d .
H43 H 0.4744 -0.0236 0.6604 0.117 Uiso 1 1 calc R
C44 C 0.4933(5) 0.0683(7) 0.6275(5) 0.128(5) Uani 1 1 d .
H44 H 0.5328 0.0694 0.6538 0.154 Uiso 1 1 calc R
C45 C 0.4703(4) 0.1237(6) 0.5849(4) 0.094(3) Uani 1 1 d .
H45 H 0.4940 0.1638 0.5834 0.113 Uiso 1 1 calc R
C46 C 0.3924(3) 0.1772(4) 0.4983(3) 0.0446(16) Uani 1 1 d .
C47 C 0.2175(4) 0.3106(5) 0.2560(4) 0.084(3) Uani 1 1 d .
H47A H 0.2483 0.3204 0.2937 0.126 Uiso 1 1 calc R
H47B H 0.2108 0.2541 0.2502 0.126 Uiso 1 1 calc R
H47C H 0.1826 0.3365 0.2506 0.126 Uiso 1 1 calc R
C48 C 0.2963(7) 0.6943(8) 0.0805(8) 0.199(8) Uani 1 1 d D
H48A H 0.2787 0.7361 0.0912 0.299 Uiso 1 1 calc R
H48B H 0.2967 0.7095 0.0466 0.299 Uiso 1 1 calc R
H48C H 0.3355 0.6858 0.1101 0.299 Uiso 1 1 calc R
C49 C 0.4284(5) 0.2712(7) 0.1754(5) 0.137(5) Uani 1 1 d D
H49A H 0.4005 0.3078 0.1756 0.206 Uiso 1 1 calc R
H49B H 0.4221 0.2659 0.1376 0.206 Uiso 1 1 calc R
H49C H 0.4670 0.2911 0.1995 0.206 Uiso 1 1 calc R
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
O3 Nd1 O4 62.90(11) . 5_666
O3 Nd1 O16 90.10(13) . .
O4 Nd1 O16 139.30(13) 5_666 .
O3 Nd1 O6 77.74(12) . .
O4 Nd1 O6 68.97(12) 5_666 .
O16 Nd1 O6 137.79(13) . .
O3 Nd1 O13 135.71(12) . .
O4 Nd1 O13 77.12(12) 5_666 .
O16 Nd1 O13 134.07(13) . .
O6 Nd1 O13 70.44(12) . .
O3 Nd1 O11 71.46(12) . .
O4 Nd1 O11 68.57(12) 5_666 .
O16 Nd1 O11 74.35(13) . .
O6 Nd1 O11 135.42(12) . .
O13 Nd1 O11 112.00(12) . .
O3 Nd1 O7 75.77(13) . .
O4 Nd1 O7 125.18(13) 5_666 .
O16 Nd1 O7 69.54(14) . .
O6 Nd1 O7 68.30(12) . .
O13 Nd1 O7 117.45(13) . .
O11 Nd1 O7 130.44(12) . .
O3 Nd1 O14 148.68(13) . .
O4 Nd1 O14 143.49(12) 5_666 .
O16 Nd1 O14 73.96(14) . .
O6 Nd1 O14 95.93(12) . .
O13 Nd1 O14 66.43(13) . .
O11 Nd1 O14 126.75(12) . .
O7 Nd1 O14 73.44(13) . .
O3 Nd1 N3 139.93(13) . .
O4 Nd1 N3 103.00(13) 5_666 .
O16 Nd1 N3 77.67(14) . .
O6 Nd1 N3 135.01(13) . .
O13 Nd1 N3 64.69(13) . .
O11 Nd1 N3 68.51(13) . .
O7 Nd1 N3 131.54(14) . .
O14 Nd1 N3 63.65(13) . .
O3 Nd1 Nd2 41.19(8) . .
O4 Nd1 Nd2 41.93(8) 5_666 .
O16 Nd1 Nd2 129.58(10) . .
O6 Nd1 Nd2 42.27(8) . .
O13 Nd1 Nd2 95.94(8) . .
O11 Nd1 Nd2 95.09(8) . .
O7 Nd1 Nd2 83.24(10) . .
O14 Nd1 Nd2 137.89(9) . .
N3 Nd1 Nd2 144.60(10) . .
O3 Nd1 Nd2 41.73(9) . 5_666
O4 Nd1 Nd2 38.60(8) 5_666 5_666
O16 Nd1 Nd2 100.95(10) . 5_666
O6 Nd1 Nd2 96.26(8) . 5_666
O13 Nd1 Nd2 111.95(9) . 5_666
O11 Nd1 Nd2 39.97(8) . 5_666
O7 Nd1 Nd2 117.36(10) . 5_666
O14 Nd1 Nd2 166.18(9) . 5_666
N3 Nd1 Nd2 102.90(10) . 5_666
Nd2 Nd1 Nd2 55.118(8) . 5_666
O1 Nd2 O4 128.28(12) . .
O1 Nd2 O11 82.27(13) . 5_666
O4 Nd2 O11 68.14(11) . 5_666
O1 Nd2 O12 71.60(13) . 5_666
O4 Nd2 O12 128.53(12) . 5_666
O11 Nd2 O12 69.48(12) 5_666 5_666
O1 Nd2 O3 122.58(13) . .
O4 Nd2 O3 64.40(11) . .
O11 Nd2 O3 131.98(11) 5_666 .
O12 Nd2 O3 152.34(12) 5_666 .
O1 Nd2 O4 139.30(13) . 5_666
O4 Nd2 O4 90.69(11) . 5_666
O11 Nd2 O4 129.41(12) 5_666 5_666
O12 Nd2 O4 94.36(12) 5_666 5_666
O3 Nd2 O4 59.03(10) . 5_666
O1 Nd2 N1 70.89(14) . .
O4 Nd2 N1 68.47(13) . .
O11 Nd2 N1 91.16(13) 5_666 .
O12 Nd2 N1 139.64(14) 5_666 .
O3 Nd2 N1 65.25(12) . .
O4 Nd2 N1 124.11(12) 5_666 .
O1 Nd2 O6 75.62(13) . .
O4 Nd2 O6 137.80(11) . .
O11 Nd2 O6 153.53(11) 5_666 .
O12 Nd2 O6 89.60(12) 5_666 .
O3 Nd2 O6 73.41(11) . .
O4 Nd2 O6 66.04(11) 5_666 .
N1 Nd2 O6 95.12(13) . .
O1 Nd2 O3 143.55(13) . 5_666
O4 Nd2 O3 59.07(10) . 5_666
O11 Nd2 O3 67.65(12) 5_666 5_666
O12 Nd2 O3 78.65(12) 5_666 5_666
O3 Nd2 O3 93.39(11) . 5_666
O4 Nd2 O3 62.16(11) 5_666 5_666
N1 Nd2 O3 127.45(12) . 5_666
O6 Nd2 O3 125.47(11) . 5_666
O1 Nd2 Nd2 169.02(10) . 5_666
O4 Nd2 Nd2 46.34(8) . 5_666
O11 Nd2 Nd2 101.48(8) 5_666 5_666
O12 Nd2 Nd2 119.37(9) 5_666 5_666
O3 Nd2 Nd2 47.59(8) . 5_666
O4 Nd2 Nd2 44.36(8) 5_666 5_666
N1 Nd2 Nd2 98.58(10) . 5_666
O6 Nd2 Nd2 102.95(8) . 5_666
O3 Nd2 Nd2 45.80(8) 5_666 5_666
O1 Nd2 Nd1 112.58(10) . .
O4 Nd2 Nd1 99.05(8) . .
O11 Nd2 Nd1 164.91(8) 5_666 .
O12 Nd2 Nd1 116.66(9) 5_666 .
O3 Nd2 Nd1 37.94(7) . .
O4 Nd2 Nd1 39.62(8) 5_666 .
N1 Nd2 Nd1 91.31(10) . .
O6 Nd2 Nd1 40.74(8) . .
O3 Nd2 Nd1 99.26(8) 5_666 .
Nd2 Nd2 Nd1 63.430(9) 5_666 .
O1 Nd2 Nd1 121.56(10) . 5_666
O4 Nd2 Nd1 38.03(8) . 5_666
O11 Nd2 Nd1 40.03(8) 5_666 5_666
O12 Nd2 Nd1 90.53(9) 5_666 5_666
O3 Nd2 Nd1 98.98(8) . 5_666
O4 Nd2 Nd1 95.78(8) 5_666 5_666
N1 Nd2 Nd1 96.56(10) . 5_666
O6 Nd2 Nd1 161.77(8) . 5_666
O3 Nd2 Nd1 37.10(7) 5_666 5_666
Nd2 Nd2 Nd1 61.452(9) 5_666 5_666
Nd1 Nd2 Nd1 124.882(8) . 5_666
C1 O1 Nd2 143.4(4) . .
C11 O3 Nd1 125.8(3) . .
C11 O3 Nd2 118.0(3) . .
Nd1 O3 Nd2 100.87(12) . .
C11 O3 Nd2 116.5(3) . 5_666
Nd1 O3 Nd2 101.17(12) . 5_666
Nd2 O3 Nd2 86.61(11) . 5_666
C12 O4 Nd1 122.8(3) . 5_666
C12 O4 Nd2 115.9(3) . .
Nd1 O4 Nd2 103.37(12) 5_666 .
C12 O4 Nd2 120.8(3) . 5_666
Nd1 O4 Nd2 98.44(12) 5_666 5_666
Nd2 O4 Nd2 89.31(11) . 5_666
C13 O5 H5 109.5 . .
C14 O6 Nd1 125.9(3) . .
C14 O6 Nd2 130.1(3) . .
Nd1 O6 Nd2 96.99(12) . .
C20 O7 Nd1 131.8(4) . .
C24 O8 C22 106.2(5) . .
C25 O9 H9 109.5 . .
C26 O10 H10 109.5 . .
C27 O11 Nd2 130.5(3) . 5_666
C27 O11 Nd1 125.9(3) . .
Nd2 O11 Nd1 100.00(13) 5_666 .
C33 O12 Nd2 126.2(4) . 5_666
C37 O13 Nd1 121.7(3) . .
C37 O13 H13 119.2 . .
Nd1 O13 H13 119.2 . .
C38 O14 Nd1 118.6(3) . .
C38 O14 H14 120.7 . .
Nd1 O14 H14 120.7 . .
C39 O15 H15 109.5 . .
C46 O16 Nd1 136.6(4) . .
C47 O18 H18 109.5 . .
C48 O19 H19 109.5 . .
C49 O20 H20 109.5 . .
C9 N1 C10 121.5(4) . .
C9 N1 Nd2 131.9(4) . .
C10 N1 Nd2 106.5(3) . .
C22 N2 C23 104.6(4) . .
C22 N2 H2 99.4 . .
C23 N2 H2 124.3 . .
C35 N3 C36 120.8(5) . .
C35 N3 Nd1 129.7(4) . .
C36 N3 Nd1 108.3(3) . .
O1 C1 C2 121.4(5) . .
O1 C1 C6 122.5(5) . .
C2 C1 C6 116.0(5) . .
C3 C2 C1 120.7(6) . .
C3 C2 C7 120.9(6) . .
C1 C2 C7 118.3(6) . .
C4 C3 C2 122.9(6) . .
C4 C3 H3 118.5 . .
C2 C3 H3 118.5 . .
C5 C4 C3 116.4(6) . .
C5 C4 C8 121.7(7) . .
C3 C4 C8 121.8(7) . .
C4 C5 C6 123.8(6) . .
C4 C5 H5A 118.1 . .
C6 C5 H5A 118.1 . .
C5 C6 C1 119.9(6) . .
C5 C6 C9 117.3(6) . .
C1 C6 C9 122.8(5) . .
O2 C7 C2 127.0(7) . .
O2 C7 H7 116.5 . .
C2 C7 H7 116.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 C6 127.4(5) . .
N1 C9 H9A 116.3 . .
C6 C9 H9A 116.3 . .
N1 C10 C12 106.7(4) . .
N1 C10 C11 106.0(4) . .
C12 C10 C11 111.4(5) . .
N1 C10 C13 117.0(4) . .
C12 C10 C13 109.8(4) . .
C11 C10 C13 105.9(4) . .
O3 C11 C10 110.8(4) . .
O3 C11 H11A 109.5 . .
C10 C11 H11A 109.5 . .
O3 C11 H11B 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
O4 C12 C10 112.9(4) . .
O4 C12 H12A 109.0 . .
C10 C12 H12A 109.0 . .
O4 C12 H12B 109.0 . .
C10 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
O5 C13 C10 112.8(5) . .
O5 C13 H13A 109.0 . .
C10 C13 H13A 109.0 . .
O5 C13 H13B 109.0 . .
C10 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
O6 C14 C19 122.9(5) . .
O6 C14 C15 120.2(5) . .
C19 C14 C15 116.9(5) . .
C16 C15 C14 120.3(5) . .
C16 C15 C22 120.5(5) . .
C14 C15 C22 119.1(5) . .
C15 C16 C17 122.4(6) . .
C15 C16 H16 118.8 . .
C17 C16 H16 118.8 . .
C18 C17 C16 117.3(6) . .
C18 C17 C21 121.4(6) . .
C16 C17 C21 121.3(6) . .
C17 C18 C19 122.0(6) . .
C17 C18 H18A 119.0 . .
C19 C18 H18A 119.0 . .
C18 C19 C14 121.0(5) . .
C18 C19 C20 116.7(6) . .
C14 C19 C20 122.3(5) . .
O7 C20 C19 127.3(6) . .
O7 C20 H20A 116.3 . .
C19 C20 H20A 116.3 . .
C17 C21 H21A 109.5 . .
C17 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C17 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O8 C22 N2 105.1(4) . .
O8 C22 C15 110.8(5) . .
N2 C22 C15 112.2(5) . .
O8 C22 H22 109.5 . .
N2 C22 H22 109.5 . .
C15 C22 H22 109.5 . .
N2 C23 C26 110.4(5) . .
N2 C23 C25 109.0(5) . .
C26 C23 C25 111.3(5) . .
N2 C23 C24 103.4(5) . .
C26 C23 C24 109.1(6) . .
C25 C23 C24 113.3(5) . .
O8 C24 C23 107.4(5) . .
O8 C24 H24A 110.2 . .
C23 C24 H24A 110.2 . .
O8 C24 H24B 110.2 . .
C23 C24 H24B 110.2 . .
H24A C24 H24B 108.5 . .
O9 C25 C23 111.3(6) . .
O9 C25 H25A 109.4 . .
C23 C25 H25A 109.4 . .
O9 C25 H25B 109.4 . .
C23 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
O10 C26 C23 112.0(5) . .
O10 C26 H26A 109.2 . .
C23 C26 H26A 109.2 . .
O10 C26 H26B 109.2 . .
C23 C26 H26B 109.2 . .
H26A C26 H26B 107.9 . .
O11 C27 C28 121.8(5) . .
O11 C27 C32 121.3(5) . .
C28 C27 C32 116.9(5) . .
C29 C28 C27 120.1(5) . .
C29 C28 C33 115.7(5) . .
C27 C28 C33 123.8(5) . .
C30 C29 C28 123.5(5) . .
C30 C29 H29 118.2 . .
C28 C29 H29 118.2 . .
C29 C30 C31 115.7(5) . .
C29 C30 C34 122.0(6) . .
C31 C30 C34 122.2(6) . .
C30 C31 C32 124.5(6) . .
C30 C31 H31 117.7 . .
C32 C31 H31 117.7 . .
C31 C32 C27 119.2(5) . .
C31 C32 C35 116.0(5) . .
C27 C32 C35 124.8(5) . .
O12 C33 C28 128.7(5) . .
O12 C33 H33 115.7 . .
C28 C33 H33 115.7 . .
C30 C34 H34A 109.5 . .
C30 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C30 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N3 C35 C32 125.2(5) . .
N3 C35 H35 117.4 . .
C32 C35 H35 117.4 . .
N3 C36 C37 107.2(4) . .
N3 C36 C39 117.2(5) . .
C37 C36 C39 109.3(5) . .
N3 C36 C38 105.8(5) . .
C37 C36 C38 111.2(5) . .
C39 C36 C38 106.1(5) . .
O13 C37 C36 109.2(4) . .
O13 C37 H37A 109.8 . .
C36 C37 H37A 109.8 . .
O13 C37 H37B 109.8 . .
C36 C37 H37B 109.8 . .
H37A C37 H37B 108.3 . .
O14 C38 C36 113.1(5) . .
O14 C38 H38A 109.0 . .
C36 C38 H38A 109.0 . .
O14 C38 H38B 109.0 . .
C36 C38 H38B 109.0 . .
H38A C38 H38B 107.8 . .
O15 C39 C36 113.5(5) . .
O15 C39 H39A 108.9 . .
C36 C39 H39A 108.9 . .
O15 C39 H39B 108.9 . .
C36 C39 H39B 108.9 . .
H39A C39 H39B 107.7 . .
C45 C40 C41 118.6(7) . .
C45 C40 C46 119.6(7) . .
C41 C40 C46 121.6(7) . .
C42 C41 C40 119.3(9) . .
C42 C41 H41 120.3 . .
C40 C41 H41 120.3 . .
C43 C42 C41 121.5(10) . .
C43 C42 H42 119.2 . .
C41 C42 H42 119.2 . .
C42 C43 C44 120.0(9) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 C45 119.7(10) . .
C43 C44 H44 120.2 . .
C45 C44 H44 120.2 . .
C40 C45 C44 120.8(9) . .
C40 C45 H45 119.6 . .
C44 C45 H45 119.6 . .
O16 C46 O17 124.7(6) . .
O16 C46 C40 117.9(6) . .
O17 C46 C40 117.4(6) . .
O18 C47 H47A 109.5 . .
O18 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O18 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O19 C48 H48A 109.5 . .
O19 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O19 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O20 C49 H49A 109.5 . .
O20 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
O20 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O3 2.356(3) .
Nd1 O4 2.426(3) 5_666
Nd1 O16 2.469(4) .
Nd1 O6 2.474(4) .
Nd1 O13 2.496(4) .
Nd1 O11 2.502(4) .
Nd1 O7 2.562(4) .
Nd1 O14 2.566(4) .
Nd1 N3 2.595(5) .
Nd1 Nd2 3.7632(4) .
Nd1 Nd2 3.8316(4) 5_666
Nd2 O1 2.306(4) .
Nd2 O4 2.457(3) .
Nd2 O11 2.499(4) 5_666
Nd2 O12 2.504(4) 5_666
Nd2 O3 2.524(3) .
Nd2 O4 2.542(3) 5_666
Nd2 N1 2.550(4) .
Nd2 O6 2.550(4) .
Nd2 O3 2.600(4) 5_666
Nd2 Nd2 3.5143(6) 5_666
Nd2 Nd1 3.8316(4) 5_666
O1 C1 1.288(6) .
O2 C7 1.217(8) .
O3 C11 1.418(6) .
O3 Nd2 2.600(4) 5_666
O4 C12 1.412(6) .
O4 Nd1 2.426(3) 5_666
O4 Nd2 2.542(3) 5_666
O5 C13 1.444(7) .
O5 H5 0.8400 .
O6 C14 1.322(6) .
O7 C20 1.208(7) .
O8 C24 1.398(8) .
O8 C22 1.441(7) .
O9 C25 1.408(8) .
O9 H9 0.8400 .
O10 C26 1.433(7) .
O10 H10 0.8400 .
O11 C27 1.305(6) .
O11 Nd2 2.499(4) 5_666
O12 C33 1.229(7) .
O12 Nd2 2.504(4) 5_666
O13 C37 1.414(6) .
O13 H13 0.9500 .
O14 C38 1.424(7) .
O14 H14 0.9500 .
O15 C39 1.414(8) .
O15 H15 0.8400 .
O16 C46 1.248(7) .
O17 C46 1.263(8) .
O18 C47 1.444(10) .
O18 H18 0.8400 .
O19 C48 1.446(9) .
O19 H19 0.8400 .
O20 C49 1.372(8) .
O20 H20 0.8829 .
N1 C9 1.271(7) .
N1 C10 1.476(7) .
N2 C22 1.469(7) .
N2 C23 1.479(7) .
N2 H2 0.9800 .
N3 C35 1.274(7) .
N3 C36 1.485(7) .
C1 C2 1.418(8) .
C1 C6 1.436(8) .
C2 C3 1.392(9) .
C2 C7 1.444(9) .
C3 C4 1.383(10) .
C3 H3 0.9500 .
C4 C5 1.373(9) .
C4 C8 1.513(9) .
C5 C6 1.386(8) .
C5 H5A 0.9500 .
C6 C9 1.454(8) .
C7 H7 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9500 .
C10 C12 1.525(7) .
C10 C11 1.527(8) .
C10 C13 1.529(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C19 1.400(8) .
C14 C15 1.417(7) .
C15 C16 1.382(8) .
C15 C22 1.495(8) .
C16 C17 1.393(9) .
C16 H16 0.9500 .
C17 C18 1.371(9) .
C17 C21 1.506(9) .
C18 C19 1.396(8) .
C18 H18A 0.9500 .
C19 C20 1.445(8) .
C20 H20A 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22 1.0000 .
C23 C26 1.520(9) .
C23 C25 1.537(9) .
C23 C24 1.550(9) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.425(7) .
C27 C32 1.429(8) .
C28 C29 1.412(8) .
C28 C33 1.442(8) .
C29 C30 1.368(8) .
C29 H29 0.9500 .
C30 C31 1.394(8) .
C30 C34 1.507(8) .
C31 C32 1.396(8) .
C31 H31 0.9500 .
C32 C35 1.457(8) .
C33 H33 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35 0.9500 .
C36 C37 1.524(8) .
C36 C39 1.529(8) .
C36 C38 1.538(9) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C45 1.345(11) .
C40 C41 1.393(10) .
C40 C46 1.503(9) .
C41 C42 1.374(11) .
C41 H41 0.9500 .
C42 C43 1.335(14) .
C42 H42 0.9500 .
C43 C44 1.350(14) .
C43 H43 0.9500 .
C44 C45 1.400(12) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139201112
