#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:27:58 +0100 (dom 24 de nov de 2019) $
#$Revision: 237632 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/73/7237369.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_7237369
loop_
_publ_author_name
'Jiang, Dongmei'
'Yang, Xiaoping'
'Zheng, Xiaohui'
'Bo, Le'
'Zhu, Ting'
'Chen, Hongfen'
'Zhang, Lijie'
'Huang, Shaoming'
_publ_section_title
;
 Self-assembly of luminescent 12-metal Zn--Ln planar nanoclusters with
 sensing properties towards nitro explosives
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8513
_journal_paper_doi               10.1039/C8TC02426J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C118 H158 N4 Nd6 O63 Zn6'
_chemical_formula_weight         3898.14
_chemical_name_systematic        Cluster-2
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-13 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.0116(4)
_cell_length_b                   22.1288(5)
_cell_length_c                   19.8728(3)
_cell_measurement_reflns_used    7520
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      27.5210
_cell_measurement_theta_min      1.3198
_cell_volume                     7180.9(3)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25789
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3876
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.064
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         12378
_refine_ls_number_restraints     600
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1966P)²+56.3559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2705
_refine_ls_wR_factor_ref         0.2868
_reflns_number_gt                6414
_reflns_number_total             12378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc02426j2.cif
_cod_data_source_block           cluster-2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7237369
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'
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 0.08206(6) 0.40109(5) 0.86088(5) 0.0588(4) Uani 1 1 d U
Nd2 Nd 0.10801(6) 0.36106(4) 0.70046(4) 0.0533(4) Uani 1 1 d U
Nd3 Nd 0.29251(6) 0.39590(5) 0.85510(5) 0.0582(4) Uani 1 1 d U
Zn1 Zn -0.07359(14) 0.45652(12) 0.70264(11) 0.0732(7) Uani 1 1 d U
Zn2 Zn 0.18484(14) 0.27180(10) 0.85971(11) 0.0717(7) Uani 1 1 d U
Zn3 Zn 0.28487(13) 0.43370(10) 0.68366(10) 0.0648(6) Uani 1 1 d U
N1 N 0.3620(8) 0.4894(5) 0.6577(7) 0.048(3) Uani 1 1 d U
N2 N -0.1886(8) 0.4950(6) 0.6823(7) 0.050(3) Uani 1 1 d U
O1 O 0.4406(7) 0.4238(5) 0.9356(6) 0.063(3) Uani 1 1 d U
O2 O 0.3629(7) 0.4393(5) 0.7960(6) 0.058(3) Uani 1 1 d U
O3 O -0.0429(7) 0.4491(5) 0.8140(5) 0.054(3) Uani 1 1 d U
O4 O 0.0183(7) 0.4249(5) 0.9536(6) 0.060(3) Uani 1 1 d U
O5 O 0.1918(7) 0.4355(5) 0.5806(5) 0.054(3) Uani 1 1 d U
O6 O 0.1355(7) 0.3499(5) 0.5970(6) 0.057(3) Uani 1 1 d U
O7 O 0.3226(7) 0.3488(5) 0.6799(6) 0.059(3) Uani 1 1 d U
O8 O 0.2536(7) 0.3315(5) 0.7481(6) 0.055(3) Uani 1 1 d U
O9 O 0.3671(8) 0.3078(6) 0.8950(7) 0.076(3) Uani 1 1 d U
O10 O 0.2970(11) 0.2443(7) 0.9253(9) 0.097(5) Uani 1 1 d U
O11 O 0.3054(7) 0.3825(5) 0.9739(5) 0.054(3) Uani 1 1 d U
O12 O 0.1822(8) 0.3802(6) 0.9759(6) 0.065(3) Uani 1 1 d U
O13 O 0.2667(8) 0.4884(5) 0.8864(6) 0.063(3) Uani 1 1 d U
O14 O 0.1472(8) 0.4918(5) 0.8920(6) 0.063(3) Uani 1 1 d U
O15 O 0.1339(11) 0.2429(7) 0.9231(9) 0.095(4) Uani 1 1 d U
O16 O 0.0368(8) 0.3147(6) 0.8960(7) 0.073(3) Uani 1 1 d U
O17 O -0.0086(7) 0.3878(5) 0.6023(6) 0.062(3) Uani 1 1 d U
O18 O -0.0816(6) 0.4685(5) 0.6005(5) 0.051(3) Uani 1 1 d U
O19 O 0.0129(7) 0.3368(5) 0.7503(6) 0.055(3) Uani 1 1 d U
O20 O -0.1144(7) 0.3683(5) 0.6931(6) 0.060(3) Uani 1 1 d U
O21 O 0.2011(7) 0.4411(5) 0.7311(5) 0.053(3) Uani 1 1 d U
O22 O 0.0581(7) 0.4474(5) 0.7440(5) 0.055(3) Uani 1 1 d U
O23 O -0.0173(8) 0.5561(5) 0.7262(7) 0.070(3) Uani 1 1 d U
O24 O -0.0809(12) 0.0302(9) 0.8447(11) 0.123(6) Uani 1 1 d DU
C1 C 0.4892(13) 0.3996(9) 1.0064(10) 0.075(5) Uani 1 1 d U
H1A H 0.5280 0.4293 1.0360 0.112 Uiso 1 1 calc R
H1B H 0.5178 0.3646 1.0012 0.112 Uiso 1 1 calc R
H1C H 0.4547 0.3883 1.0303 0.112 Uiso 1 1 calc R
C2 C 0.4820(12) 0.4518(9) 0.9022(10) 0.066(5) Uani 1 1 d U
C3 C 0.5660(11) 0.4717(8) 0.9395(10) 0.067(5) Uani 1 1 d U
H3A H 0.5971 0.4631 0.9894 0.081 Uiso 1 1 calc R
C4 C 0.5982(14) 0.5034(9) 0.8994(12) 0.081(6) Uani 1 1 d U
H4A H 0.6507 0.5193 0.9235 0.097 Uiso 1 1 calc R
C5 C 0.5550(13) 0.5129(9) 0.8234(11) 0.077(5) Uani 1 1 d U
H5A H 0.5797 0.5342 0.7979 0.092 Uiso 1 1 calc R
C6 C 0.4759(11) 0.4912(8) 0.7848(9) 0.059(4) Uani 1 1 d U
C7 C 0.4390(11) 0.4593(7) 0.8257(8) 0.052(4) Uani 1 1 d U
C8 C 0.4364(11) 0.5072(8) 0.7077(9) 0.058(4) Uani 1 1 d U
H8A H 0.4653 0.5328 0.6904 0.070 Uiso 1 1 calc R
C9 C 0.3337(10) 0.5200(7) 0.5885(8) 0.050(4) Uani 1 1 d U
C10 C 0.3248(11) 0.5794(7) 0.5852(9) 0.057(4) Uani 1 1 d U
H10A H 0.3406 0.6015 0.6289 0.068 Uiso 1 1 calc R
C11 C 0.2905(10) 0.6107(7) 0.5142(9) 0.054(4) Uani 1 1 d U
H11A H 0.2877 0.6526 0.5121 0.065 Uiso 1 1 calc R
C12 C 0.2627(11) 0.5769(7) 0.4506(9) 0.055(4) Uani 1 1 d U
H12A H 0.2388 0.5964 0.4049 0.065 Uiso 1 1 calc R
C13 C 0.2692(10) 0.5134(7) 0.4525(8) 0.049(4) Uani 1 1 d U
C14 C 0.2362(10) 0.4774(7) 0.3855(8) 0.054(4) Uani 1 1 d U
C15 C 0.2519(11) 0.4158(7) 0.3921(8) 0.054(4) Uani 1 1 d U
H15A H 0.2333 0.3921 0.3495 0.065 Uiso 1 1 calc R
C16 C 0.2936(11) 0.3895(7) 0.4586(9) 0.060(4) Uani 1 1 d U
H16A H 0.3041 0.3482 0.4605 0.072 Uiso 1 1 calc R
C17 C 0.3206(11) 0.4214(7) 0.5229(9) 0.056(4) Uani 1 1 d U
H17A H 0.3477 0.4012 0.5678 0.067 Uiso 1 1 calc R
C18 C 0.3087(10) 0.4844(7) 0.5235(8) 0.053(4) Uani 1 1 d U
C21 C -0.2131(11) 0.5017(7) 0.7353(9) 0.058(4) Uani 1 1 d U
H21A H -0.2636 0.5201 0.7226 0.069 Uiso 1 1 calc R
C22 C -0.1688(12) 0.4832(8) 0.8117(9) 0.062(4) Uani 1 1 d U
C23 C -0.2140(11) 0.4927(8) 0.8550(9) 0.059(4) Uani 1 1 d U
H23A H -0.2668 0.5085 0.8322 0.070 Uiso 1 1 calc R
C24 C -0.1825(14) 0.4794(10) 0.9279(11) 0.080(5) Uani 1 1 d U
H24A H -0.2133 0.4883 0.9542 0.096 Uiso 1 1 calc R
C25 C -0.1051(13) 0.4529(9) 0.9659(11) 0.075(5) Uani 1 1 d U
H25A H -0.0849 0.4405 1.0151 0.090 Uiso 1 1 calc R
C26 C -0.0618(12) 0.4470(8) 0.9232(9) 0.059(4) Uani 1 1 d U
C27 C -0.0924(11) 0.4603(8) 0.8461(9) 0.058(4) Uani 1 1 d U
C28 C 0.0461(14) 0.3985(9) 1.0264(11) 0.077(5) Uani 1 1 d U
H28A H 0.0394 0.4271 1.0597 0.116 Uiso 1 1 calc R
H28B H 0.1029 0.3879 1.0441 0.116 Uiso 1 1 calc R
H28C H 0.0146 0.3629 1.0239 0.116 Uiso 1 1 calc R
C29 C -0.033(2) 0.6047(14) 0.767(2) 0.143(11) Uani 1 1 d U
H29A H 0.0183 0.6203 0.8025 0.214 Uiso 1 1 calc R
H29B H -0.0648 0.5901 0.7914 0.214 Uiso 1 1 calc R
H29C H -0.0623 0.6363 0.7326 0.214 Uiso 1 1 calc R
C30 C 0.0528(11) 0.5576(8) 0.7196(9) 0.058(4) Uani 1 1 d U
C31 C 0.0874(13) 0.6074(7) 0.7034(10) 0.065(5) Uani 1 1 d U
H31A H 0.0612 0.6446 0.6967 0.078 Uiso 1 1 calc R
C32 C 0.1594(12) 0.6032(8) 0.6972(10) 0.066(5) Uani 1 1 d U
H32A H 0.1821 0.6381 0.6875 0.080 Uiso 1 1 calc R
C33 C 0.2004(12) 0.5482(7) 0.7048(9) 0.061(4) Uani 1 1 d U
H33A H 0.2490 0.5452 0.6993 0.073 Uiso 1 1 calc R
C34 C 0.1629(11) 0.4968(7) 0.7216(8) 0.053(4) Uani 1 1 d U
C35 C 0.0922(11) 0.5008(7) 0.7292(9) 0.057(4) Uani 1 1 d U
C36 C 0.3160(14) 0.2464(8) 0.7165(12) 0.079(5) Uani 1 1 d U
H36A H 0.3484 0.2387 0.6896 0.118 Uiso 1 1 calc R
H36B H 0.2661 0.2235 0.6950 0.118 Uiso 1 1 calc R
H36C H 0.3461 0.2347 0.7674 0.118 Uiso 1 1 calc R
C37 C 0.2960(11) 0.3125(7) 0.7127(9) 0.060(4) Uani 1 1 d U
C38 C 0.1050(12) 0.3853(8) 0.4744(9) 0.061(4) Uani 1 1 d U
H38A H 0.1198 0.4191 0.4523 0.091 Uiso 1 1 calc R
H38B H 0.0467 0.3848 0.4583 0.091 Uiso 1 1 calc R
H38C H 0.1221 0.3485 0.4596 0.091 Uiso 1 1 calc R
C39 C 0.1459(11) 0.3909(7) 0.5565(9) 0.055(4) Uani 1 1 d U
C41 C 0.4379(16) 0.2347(12) 0.9798(16) 0.117(9) Uani 1 1 d U
H41A H 0.4261 0.2019 1.0054 0.176 Uiso 1 1 calc R
H41B H 0.4727 0.2635 1.0152 0.176 Uiso 1 1 calc R
H41C H 0.4650 0.2195 0.9508 0.176 Uiso 1 1 calc R
C42 C 0.3599(15) 0.2648(8) 0.9299(11) 0.073(5) Uani 1 1 d U
C43 C 0.0999(14) 0.1530(9) 0.6733(12) 0.087(6) Uani 1 1 d U
H43A H 0.0683 0.1611 0.6215 0.131 Uiso 1 1 calc R
H43B H 0.0703 0.1257 0.6905 0.131 Uiso 1 1 calc R
H43C H 0.1512 0.1351 0.6804 0.131 Uiso 1 1 calc R
C44 C 0.1159(14) 0.2127(9) 0.7175(12) 0.079(5) Uani 1 1 d U
C45 C 0.0371(18) 0.2332(12) 0.9713(16) 0.117(8) Uani 1 1 d U
H45A H 0.0703 0.1986 0.9941 0.176 Uiso 1 1 calc R
H45B H -0.0172 0.2203 0.9389 0.176 Uiso 1 1 calc R
H45C H 0.0347 0.2591 1.0091 0.176 Uiso 1 1 calc R
C46 C 0.0734(14) 0.2666(9) 0.9282(12) 0.079(5) Uani 1 1 d U
C47 C 0.2949(13) 0.3545(9) 1.0867(10) 0.072(5) Uani 1 1 d U
H47A H 0.3533 0.3502 1.1056 0.109 Uiso 1 1 calc R
H47B H 0.2712 0.3166 1.0907 0.109 Uiso 1 1 calc R
H47C H 0.2821 0.3846 1.1150 0.109 Uiso 1 1 calc R
C48 C 0.2606(14) 0.3736(8) 1.0064(11) 0.068(5) Uani 1 1 d U
C49 C -0.0870(13) 0.4362(9) 0.4870(11) 0.076(5) Uani 1 1 d U
H49A H -0.1244 0.4695 0.4690 0.114 Uiso 1 1 calc R
H49B H -0.1143 0.3995 0.4639 0.114 Uiso 1 1 calc R
H49C H -0.0411 0.4428 0.4752 0.114 Uiso 1 1 calc R
C50 C -0.0579(12) 0.4312(8) 0.5681(9) 0.061(4) Uani 1 1 d U
C51 C -0.087(2) 0.2623(13) 0.7011(19) 0.137(11) Uani 1 1 d U
H51A H -0.1456 0.2592 0.6741 0.205 Uiso 1 1 calc R
H51B H -0.0701 0.2416 0.7477 0.205 Uiso 1 1 calc R
H51C H -0.0612 0.2443 0.6726 0.205 Uiso 1 1 calc R
C52 C -0.0634(13) 0.3272(8) 0.7147(10) 0.064(4) Uani 1 1 d U
C53 C 0.2210(13) 0.5832(8) 0.9066(11) 0.074(5) Uani 1 1 d U
H53A H 0.1744 0.5998 0.9117 0.111 Uiso 1 1 calc R
H53B H 0.2265 0.6020 0.8654 0.111 Uiso 1 1 calc R
H53C H 0.2695 0.5904 0.9512 0.111 Uiso 1 1 calc R
C54 C 0.2093(13) 0.5160(7) 0.8931(9) 0.059(4) Uani 1 1 d U
C55 C -0.093(2) 0.1332(16) 0.8131(19) 0.159(13) Uani 1 1 d DU
H55A H -0.0830 0.1741 0.8309 0.238 Uiso 1 1 calc R
H55B H -0.1509 0.1271 0.7858 0.238 Uiso 1 1 calc R
H55C H -0.0660 0.1259 0.7813 0.238 Uiso 1 1 calc R
C56 C -0.060(2) 0.0893(11) 0.8796(18) 0.161(14) Uani 1 1 d DU
H56A H -0.0007 0.0934 0.9071 0.193 Uiso 1 1 calc R
H56B H -0.0854 0.0961 0.9130 0.193 Uiso 1 1 calc R
C57 C -0.057(2) -0.0198(13) 0.8978(18) 0.161(13) Uani 1 1 d DU
H57A H -0.0837 -0.0169 0.9308 0.194 Uiso 1 1 calc R
H57B H 0.0022 -0.0196 0.9274 0.194 Uiso 1 1 calc R
C58 C -0.083(3) -0.0782(18) 0.850(3) 0.208(19) Uani 1 1 d DU
H58A H -0.0700 -0.1128 0.8823 0.313 Uiso 1 1 calc R
H58B H -0.0550 -0.0808 0.8188 0.313 Uiso 1 1 calc R
H58C H -0.1412 -0.0771 0.8203 0.313 Uiso 1 1 calc R
C59 C 0.304(3) 0.185(2) 0.345(3) 0.205(19) Uani 1 1 d U
H59A H 0.3094 0.1860 0.2991 0.307 Uiso 1 1 calc R
H59B H 0.2593 0.1590 0.3401 0.307 Uiso 1 1 calc R
H59C H 0.3540 0.1691 0.3834 0.307 Uiso 1 1 calc R
C60 C 0.207(2) 0.2400(16) 0.511(2) 0.157(13) Uani 1 1 d U
H60A H 0.2308 0.2793 0.5266 0.235 Uiso 1 1 calc R
H60B H 0.1837 0.2377 0.4578 0.235 Uiso 1 1 calc R
H60C H 0.2485 0.2096 0.5318 0.235 Uiso 1 1 calc R
C61 C 0.536(4) 0.297(3) 0.816(3) 0.27(3) Uani 1 1 d DU
H61A H 0.4941 0.3261 0.7887 0.398 Uiso 1 1 calc R
H61B H 0.5341 0.2640 0.7851 0.398 Uiso 1 1 calc R
H61C H 0.5885 0.3165 0.8344 0.398 Uiso 1 1 calc R
O28 O -0.170(3) 0.706(2) 0.745(3) 0.33(2) Uani 1 1 d DU
H28Z H -0.1559 0.7369 0.7295 0.497 Uiso 1 1 calc R
O25 O 0.521(4) 0.276(3) 0.879(3) 0.40(3) Uani 1 1 d DU
H25B H 0.4773 0.2582 0.8637 0.604 Uiso 1 1 calc R
O26 O 0.1434(12) 0.2303(8) 0.5364(12) 0.125(6) Uani 1 1 d U
H26A H 0.1550 0.2485 0.5755 0.188 Uiso 1 1 calc R
O27 O 0.291(2) 0.2406(18) 0.364(2) 0.244(16) Uani 1 1 d U
H27A H 0.2684 0.2385 0.3918 0.366 Uiso 1 1 calc R
C62 C -0.167(3) 0.718(2) 0.818(3) 0.22(2) Uani 1 1 d DU
H62A H -0.1126 0.7111 0.8548 0.334 Uiso 1 1 calc R
H62B H -0.2046 0.6918 0.8258 0.334 Uiso 1 1 calc R
H62C H -0.1821 0.7594 0.8201 0.334 Uiso 1 1 calc R
O29 O 0.1578(9) 0.2056(6) 0.7894(7) 0.085(4) Uani 1 1 d U
O30 O 0.0957(7) 0.2611(5) 0.6846(6) 0.058(3) Uani 1 1 d U
O31 O 0.1707(6) 0.3551(4) 0.8274(5) 0.044(2) Uani 1 1 d U
O32 O 0.436(4) 0.247(3) 0.585(4) 0.24(3) Uani 0.50 1 d PU
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'
Zn Zn 0.2839 1.4301 '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
O31 Nd1 O14 97.6(4) . .
O31 Nd1 O12 81.0(4) . .
O14 Nd1 O12 78.9(4) . .
O31 Nd1 O16 95.8(4) . .
O14 Nd1 O16 149.2(4) . .
O12 Nd1 O16 76.0(5) . .
O31 Nd1 O3 142.7(3) . .
O14 Nd1 O3 90.4(4) . .
O12 Nd1 O3 136.3(4) . .
O16 Nd1 O3 95.5(4) . .
O31 Nd1 O22 76.4(3) . .
O14 Nd1 O22 75.5(4) . .
O12 Nd1 O22 142.9(4) . .
O16 Nd1 O22 134.8(4) . .
O3 Nd1 O22 70.5(4) . .
O31 Nd1 O19 68.0(4) . .
O14 Nd1 O19 139.4(4) . .
O12 Nd1 O19 131.5(4) . .
O16 Nd1 O19 71.4(4) . .
O3 Nd1 O19 82.3(4) . .
O22 Nd1 O19 64.4(3) . .
O31 Nd1 O4 153.3(3) . .
O14 Nd1 O4 87.7(4) . .
O12 Nd1 O4 74.4(4) . .
O16 Nd1 O4 68.6(4) . .
O3 Nd1 O4 62.9(3) . .
O22 Nd1 O4 130.1(4) . .
O19 Nd1 O4 122.6(4) . .
O31 Nd1 Zn2 32.1(2) . .
O14 Nd1 Zn2 121.5(3) . .
O12 Nd1 Zn2 68.6(3) . .
O16 Nd1 Zn2 64.4(3) . .
O3 Nd1 Zn2 145.6(3) . .
O22 Nd1 Zn2 103.1(3) . .
O19 Nd1 Zn2 65.3(3) . .
O4 Nd1 Zn2 125.3(3) . .
O31 Nd1 Zn1 107.6(2) . .
O14 Nd1 Zn1 93.5(3) . .
O12 Nd1 Zn1 169.5(3) . .
O16 Nd1 Zn1 108.5(3) . .
O3 Nd1 Zn1 35.3(2) . .
O22 Nd1 Zn1 38.7(3) . .
O19 Nd1 Zn1 58.7(2) . .
O4 Nd1 Zn1 98.2(2) . .
Zn2 Nd1 Zn1 121.89(6) . .
O31 Nd1 Nd2 39.4(2) . .
O14 Nd1 Nd2 102.6(3) . .
O12 Nd1 Nd2 120.3(3) . .
O16 Nd1 Nd2 105.3(3) . .
O3 Nd1 Nd2 103.3(2) . .
O22 Nd1 Nd2 43.3(3) . .
O19 Nd1 Nd2 42.2(3) . .
O4 Nd1 Nd2 163.2(3) . .
Zn2 Nd1 Nd2 60.25(4) . .
Zn1 Nd1 Nd2 68.31(4) . .
O31 Nd1 Nd3 29.9(2) . .
O14 Nd1 Nd3 68.5(3) . .
O12 Nd1 Nd3 69.6(3) . .
O16 Nd1 Nd3 117.7(3) . .
O3 Nd1 Nd3 144.2(3) . .
O22 Nd1 Nd3 76.2(3) . .
O19 Nd1 Nd3 95.1(3) . .
O4 Nd1 Nd3 139.7(3) . .
Zn2 Nd1 Nd3 55.25(5) . .
Zn1 Nd1 Nd3 114.67(5) . .
Nd2 Nd1 Nd3 57.07(2) . .
O30 Nd2 O17 97.9(4) . .
O30 Nd2 O31 94.1(4) . .
O17 Nd2 O31 144.3(4) . .
O30 Nd2 O6 79.4(4) . .
O17 Nd2 O6 74.4(4) . .
O31 Nd2 O6 141.1(4) . .
O30 Nd2 O21 143.7(4) . .
O17 Nd2 O21 109.3(4) . .
O31 Nd2 O21 77.9(3) . .
O6 Nd2 O21 85.0(4) . .
O30 Nd2 O19 77.8(4) . .
O17 Nd2 O19 81.3(4) . .
O31 Nd2 O19 68.6(4) . .
O6 Nd2 O19 143.8(4) . .
O21 Nd2 O19 128.8(4) . .
O30 Nd2 O22 143.4(4) . .
O17 Nd2 O22 75.6(4) . .
O31 Nd2 O22 74.7(3) . .
O6 Nd2 O22 130.6(4) . .
O21 Nd2 O22 69.1(4) . .
O19 Nd2 O22 65.6(4) . .
O30 Nd2 O8 79.5(4) . .
O17 Nd2 O8 148.2(4) . .
O31 Nd2 O8 67.2(4) . .
O6 Nd2 O8 73.9(4) . .
O21 Nd2 O8 64.7(4) . .
O19 Nd2 O8 128.0(4) . .
O22 Nd2 O8 124.5(4) . .
O30 Nd2 Zn2 62.9(3) . .
O17 Nd2 Zn2 143.2(3) . .
O31 Nd2 Zn2 31.3(2) . .
O6 Nd2 Zn2 126.3(3) . .
O21 Nd2 Zn2 103.1(2) . .
O19 Nd2 Zn2 64.7(3) . .
O22 Nd2 Zn2 100.8(2) . .
O8 Nd2 Zn2 63.3(3) . .
O30 Nd2 Nd1 109.5(3) . .
O17 Nd2 Nd1 106.6(3) . .
O31 Nd2 Nd1 37.9(3) . .
O6 Nd2 Nd1 170.6(3) . .
O21 Nd2 Nd1 85.9(2) . .
O19 Nd2 Nd1 44.3(3) . .
O22 Nd2 Nd1 42.9(2) . .
O8 Nd2 Nd1 104.1(2) . .
Zn2 Nd2 Nd1 58.29(4) . .
O30 Nd2 Nd3 109.9(3) . .
O17 Nd2 Nd3 152.2(3) . .
O31 Nd2 Nd3 37.7(2) . .
O6 Nd2 Nd3 108.6(3) . .
O21 Nd2 Nd3 45.5(2) . .
O19 Nd2 Nd3 105.4(3) . .
O22 Nd2 Nd3 82.6(2) . .
O8 Nd2 Nd3 42.9(2) . .
Zn2 Nd2 Nd3 57.72(4) . .
Nd1 Nd2 Nd3 66.00(3) . .
O31 Nd3 O13 98.1(4) . .
O31 Nd3 O2 138.9(3) . .
O13 Nd3 O2 89.1(4) . .
O31 Nd3 O11 82.1(3) . .
O13 Nd3 O11 77.0(4) . .
O2 Nd3 O11 138.7(4) . .
O31 Nd3 O9 96.5(4) . .
O13 Nd3 O9 146.4(4) . .
O2 Nd3 O9 99.4(4) . .
O11 Nd3 O9 75.3(4) . .
O31 Nd3 O8 69.6(4) . .
O13 Nd3 O8 140.2(4) . .
O2 Nd3 O8 79.1(4) . .
O11 Nd3 O8 134.4(4) . .
O9 Nd3 O8 73.3(4) . .
O31 Nd3 O21 75.5(3) . .
O13 Nd3 O21 77.4(4) . .
O2 Nd3 O21 66.7(4) . .
O11 Nd3 O21 142.9(4) . .
O9 Nd3 O21 135.7(4) . .
O8 Nd3 O21 62.9(3) . .
O31 Nd3 O1 157.2(3) . .
O13 Nd3 O1 83.6(4) . .
O2 Nd3 O1 63.7(4) . .
O11 Nd3 O1 76.1(4) . .
O9 Nd3 O1 71.6(4) . .
O8 Nd3 O1 122.5(4) . .
O21 Nd3 O1 126.7(4) . .
O31 Nd3 Zn2 32.7(2) . .
O13 Nd3 Zn2 123.0(3) . .
O2 Nd3 Zn2 143.9(3) . .
O11 Nd3 Zn2 71.2(3) . .
O9 Nd3 Zn2 64.1(4) . .
O8 Nd3 Zn2 65.6(3) . .
O21 Nd3 Zn2 101.7(3) . .
O1 Nd3 Zn2 129.9(3) . .
O31 Nd3 Zn3 103.3(2) . .
O13 Nd3 Zn3 97.2(3) . .
O2 Nd3 Zn3 35.6(3) . .
O11 Nd3 Zn3 172.7(3) . .
O9 Nd3 Zn3 108.5(3) . .
O8 Nd3 Zn3 52.9(3) . .
O21 Nd3 Zn3 37.1(2) . .
O1 Nd3 Zn3 99.0(3) . .
Zn2 Nd3 Zn3 116.00(6) . .
O31 Nd3 Nd2 39.2(2) . .
O13 Nd3 Nd2 102.2(3) . .
O2 Nd3 Nd2 99.7(3) . .
O11 Nd3 Nd2 121.1(3) . .
O9 Nd3 Nd2 108.2(3) . .
O8 Nd3 Nd2 44.4(3) . .
O21 Nd3 Nd2 41.4(2) . .
O1 Nd3 Nd2 162.5(3) . .
Zn2 Nd3 Nd2 60.45(4) . .
Zn3 Nd3 Nd2 64.11(4) . .
O31 Nd3 Nd1 30.0(2) . .
O13 Nd3 Nd1 69.0(3) . .
O2 Nd3 Nd1 140.8(3) . .
O11 Nd3 Nd1 69.2(3) . .
O9 Nd3 Nd1 117.0(4) . .
O8 Nd3 Nd1 97.0(3) . .
O21 Nd3 Nd1 76.8(2) . .
O1 Nd3 Nd1 139.5(3) . .
Zn2 Nd3 Nd1 55.93(5) . .
Zn3 Nd3 Nd1 113.15(5) . .
Nd2 Nd3 Nd1 56.93(2) . .
O18 Zn1 O3 169.2(5) . .
O18 Zn1 O20 99.3(4) . .
O3 Zn1 O20 86.9(4) . .
O18 Zn1 N2 96.2(5) . .
O3 Zn1 N2 92.0(5) . .
O20 Zn1 N2 94.7(5) . .
O18 Zn1 O22 89.7(4) . .
O3 Zn1 O22 80.2(4) . .
O20 Zn1 O22 103.7(4) . .
N2 Zn1 O22 159.6(5) . .
O18 Zn1 O23 85.4(4) . .
O3 Zn1 O23 87.9(4) . .
O20 Zn1 O23 174.3(4) . .
N2 Zn1 O23 88.1(5) . .
O22 Zn1 O23 72.9(4) . .
O18 Zn1 Nd1 131.3(3) . .
O3 Zn1 Nd1 40.4(3) . .
O20 Zn1 Nd1 82.4(3) . .
N2 Zn1 Nd1 132.4(3) . .
O22 Zn1 Nd1 44.0(3) . .
O23 Zn1 Nd1 92.0(3) . .
O31 Zn2 O29 121.5(5) . .
O31 Zn2 O15 119.6(5) . .
O29 Zn2 O15 100.0(7) . .
O31 Zn2 O10 117.7(6) . .
O29 Zn2 O10 96.8(6) . .
O15 Zn2 O10 95.9(8) . .
O31 Zn2 Nd3 38.2(3) . .
O29 Zn2 Nd3 124.4(5) . .
O15 Zn2 Nd3 135.5(5) . .
O10 Zn2 Nd3 80.2(5) . .
O31 Zn2 Nd1 37.5(3) . .
O29 Zn2 Nd1 131.7(4) . .
O15 Zn2 Nd1 82.3(4) . .
O10 Zn2 Nd1 131.1(5) . .
Nd3 Zn2 Nd1 68.82(5) . .
O31 Zn2 Nd2 38.0(3) . .
O29 Zn2 Nd2 83.7(4) . .
O15 Zn2 Nd2 131.1(5) . .
O10 Zn2 Nd2 132.4(5) . .
Nd3 Zn2 Nd2 61.83(4) . .
Nd1 Zn2 Nd2 61.46(4) . .
O7 Zn3 O5 97.4(4) . .
O7 Zn3 N1 105.8(5) . .
O5 Zn3 N1 95.3(5) . .
O7 Zn3 O2 90.5(4) . .
O5 Zn3 O2 168.4(5) . .
N1 Zn3 O2 90.7(5) . .
O7 Zn3 O21 114.1(5) . .
O5 Zn3 O21 90.4(4) . .
N1 Zn3 O21 138.5(5) . .
O2 Zn3 O21 78.5(4) . .
O7 Zn3 Nd3 86.4(3) . .
O5 Zn3 Nd3 132.3(3) . .
N1 Zn3 Nd3 129.5(3) . .
O2 Zn3 Nd3 39.5(3) . .
O21 Zn3 Nd3 46.5(3) . .
C8 N1 C9 114.5(13) . .
C8 N1 Zn3 123.4(10) . .
C9 N1 Zn3 121.2(10) . .
C21 N2 C14 116.6(14) . 3_566
C21 N2 Zn1 121.8(12) . .
C14 N2 Zn1 120.9(10) 3_566 .
C2 O1 C1 115.4(15) . .
C2 O1 Nd3 117.1(10) . .
C1 O1 Nd3 125.4(11) . .
C7 O2 Zn3 127.1(10) . .
C7 O2 Nd3 127.7(9) . .
Zn3 O2 Nd3 105.0(5) . .
C27 O3 Zn1 125.3(10) . .
C27 O3 Nd1 129.5(10) . .
Zn1 O3 Nd1 104.3(4) . .
C26 O4 C28 115.8(14) . .
C26 O4 Nd1 116.6(8) . .
C28 O4 Nd1 123.9(11) . .
C39 O5 Zn3 120.4(10) . .
C39 O6 Nd2 128.7(10) . .
C37 O7 Zn3 111.9(11) . .
C37 O8 Nd3 130.4(11) . .
C37 O8 Nd2 130.2(10) . .
Nd3 O8 Nd2 92.7(4) . .
C42 O9 Nd3 132.1(15) . .
C42 O10 Zn2 127.6(14) . .
C48 O11 Nd3 138.6(12) . .
C48 O12 Nd1 137.7(11) . .
C54 O13 Nd3 138.5(11) . .
C54 O14 Nd1 138.4(11) . .
C46 O15 Zn2 125.3(14) . .
C46 O16 Nd1 132.3(13) . .
C50 O17 Nd2 146.3(10) . .
C50 O18 Zn1 123.6(11) . .
C52 O19 Nd2 127.3(10) . .
C52 O19 Nd1 127.8(10) . .
Nd2 O19 Nd1 93.4(4) . .
C52 O20 Zn1 118.8(12) . .
C34 O21 Zn3 114.8(9) . .
C34 O21 Nd2 112.2(9) . .
Zn3 O21 Nd2 113.4(4) . .
C34 O21 Nd3 124.6(8) . .
Zn3 O21 Nd3 96.4(4) . .
Nd2 O21 Nd3 93.1(4) . .
C35 O22 Zn1 110.1(10) . .
C35 O22 Nd1 129.6(9) . .
Zn1 O22 Nd1 97.3(4) . .
C35 O22 Nd2 109.0(9) . .
Zn1 O22 Nd2 116.8(4) . .
Nd1 O22 Nd2 93.8(4) . .
C30 O23 C29 117.0(18) . .
C30 O23 Zn1 110.4(10) . .
C29 O23 Zn1 129.4(17) . .
C56 O24 C57 113(2) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C7 115.2(16) . .
O1 C2 C3 124.6(16) . .
C7 C2 C3 120.2(17) . .
C4 C3 C2 118.0(18) . .
C4 C3 H3A 121.0 . .
C2 C3 H3A 121.0 . .
C3 C4 C5 122(2) . .
C3 C4 H4A 118.9 . .
C5 C4 H4A 118.9 . .
C6 C5 C4 121(2) . .
C6 C5 H5A 119.4 . .
C4 C5 H5A 119.4 . .
C5 C6 C7 118.1(16) . .
C5 C6 C8 115.8(17) . .
C7 C6 C8 125.9(16) . .
O2 C7 C2 116.2(16) . .
O2 C7 C6 123.7(14) . .
C2 C7 C6 120.0(17) . .
N1 C8 C6 127.4(15) . .
N1 C8 H8A 116.3 . .
C6 C8 H8A 116.3 . .
C10 C9 C18 121.5(15) . .
C10 C9 N1 120.6(14) . .
C18 C9 N1 117.6(14) . .
C9 C10 C11 120.9(15) . .
C9 C10 H10A 119.5 . .
C11 C10 H10A 119.5 . .
C12 C11 C10 118.5(14) . .
C12 C11 H11A 120.8 . .
C10 C11 H11A 120.8 . .
C11 C12 C13 121.7(15) . .
C11 C12 H12A 119.1 . .
C13 C12 H12A 119.1 . .
C12 C13 C18 118.3(14) . .
C12 C13 C14 121.8(14) . .
C18 C13 C14 120.0(14) . .
C15 C14 N2 122.6(15) . 3_566
C15 C14 C13 117.7(14) . .
N2 C14 C13 119.7(14) 3_566 .
C16 C15 C14 121.7(15) . .
C16 C15 H15A 119.1 . .
C14 C15 H15A 119.1 . .
C15 C16 C17 121.9(16) . .
C15 C16 H16A 119.1 . .
C17 C16 H16A 119.1 . .
C16 C17 C18 121.7(15) . .
C16 C17 H17A 119.1 . .
C18 C17 H17A 119.1 . .
C17 C18 C9 124.5(15) . .
C17 C18 C13 116.6(14) . .
C9 C18 C13 118.8(14) . .
N2 C21 C22 126.1(17) . .
N2 C21 H21A 117.0 . .
C22 C21 H21A 117.0 . .
C27 C22 C23 118.0(16) . .
C27 C22 C21 129.1(17) . .
C23 C22 C21 112.9(16) . .
C24 C23 C22 121.8(18) . .
C24 C23 H23A 119.1 . .
C22 C23 H23A 119.1 . .
C23 C24 C25 123(2) . .
C23 C24 H24A 118.6 . .
C25 C24 H24A 118.6 . .
C26 C25 C24 113.6(18) . .
C26 C25 H25A 123.2 . .
C24 C25 H25A 123.2 . .
C25 C26 O4 121.0(16) . .
C25 C26 C27 125.4(19) . .
O4 C26 C27 113.5(15) . .
O3 C27 C22 125.2(15) . .
O3 C27 C26 116.6(16) . .
C22 C27 C26 118.2(17) . .
O4 C28 H28A 109.5 . .
O4 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O4 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O23 C29 H29A 109.5 . .
O23 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O23 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O23 C30 C31 126.3(16) . .
O23 C30 C35 114.1(16) . .
C31 C30 C35 119.6(17) . .
C32 C31 C30 120.9(16) . .
C32 C31 H31A 119.5 . .
C30 C31 H31A 119.5 . .
C31 C32 C33 122.1(17) . .
C31 C32 H32A 119.0 . .
C33 C32 H32A 119.0 . .
C32 C33 C34 115.9(18) . .
C32 C33 H33A 122.1 . .
C34 C33 H33A 122.1 . .
C35 C34 O21 118.9(14) . .
C35 C34 C33 122.3(15) . .
O21 C34 C33 118.8(15) . .
C34 C35 C30 119.2(16) . .
C34 C35 O22 118.7(14) . .
C30 C35 O22 122.1(16) . .
C37 C36 H36A 109.5 . .
C37 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C37 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O7 C37 O8 120.8(15) . .
O7 C37 C36 121.2(17) . .
O8 C37 C36 117.8(16) . .
C39 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C39 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O5 C39 O6 124.6(15) . .
O5 C39 C38 115.5(14) . .
O6 C39 C38 119.8(15) . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O10 C42 O9 126(2) . .
O10 C42 C41 119(2) . .
O9 C42 C41 116(2) . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O30 C44 O29 126.1(18) . .
O30 C44 C43 120.1(18) . .
O29 C44 C43 113.6(17) . .
C46 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C46 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O15 C46 O16 126.3(18) . .
O15 C46 C45 117(2) . .
O16 C46 C45 117(2) . .
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C48 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O11 C48 O12 124.1(17) . .
O11 C48 C47 122(2) . .
O12 C48 C47 114.0(18) . .
C50 C49 H49A 109.5 . .
C50 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C50 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O18 C50 O17 122.6(15) . .
O18 C50 C49 118.8(16) . .
O17 C50 C49 118.6(16) . .
C52 C51 H51A 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C52 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O20 C52 O19 122.8(16) . .
O20 C52 C51 122(2) . .
O19 C52 C51 115(2) . .
C54 C53 H53A 109.5 . .
C54 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C54 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O14 C54 O13 124.8(16) . .
O14 C54 C53 119.2(18) . .
O13 C54 C53 116.0(17) . .
C56 C55 H55A 109.5 . .
C56 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C56 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O24 C56 C55 103(2) . .
O24 C56 H56A 111.1 . .
C55 C56 H56A 111.1 . .
O24 C56 H56B 111.1 . .
C55 C56 H56B 111.1 . .
H56A C56 H56B 109.1 . .
O24 C57 C58 106(3) . .
O24 C57 H57A 110.6 . .
C58 C57 H57A 110.6 . .
O24 C57 H57B 110.6 . .
C58 C57 H57B 110.6 . .
H57A C57 H57B 108.7 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O27 C59 H59A 109.5 . .
O27 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
O27 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
O26 C60 H60A 109.5 . .
O26 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
O26 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O25 C61 H61A 109.5 . .
O25 C61 H61B 109.4 . .
H61A C61 H61B 109.5 . .
O25 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C62 O28 H28Z 109.5 . .
C61 O25 H25B 109.5 . .
C60 O26 H26A 109.5 . .
C59 O27 H27A 109.5 . .
O28 C62 H62A 109.5 . .
O28 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
O28 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C44 O29 Zn2 123.2(13) . .
C44 O30 Nd2 143.2(12) . .
Zn2 O31 Nd3 109.1(5) . .
Zn2 O31 Nd1 110.4(4) . .
Nd3 O31 Nd1 120.1(4) . .
Zn2 O31 Nd2 110.8(4) . .
Nd3 O31 Nd2 103.1(4) . .
Nd1 O31 Nd2 102.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O31 2.219(10) .
Nd1 O14 2.276(12) .
Nd1 O12 2.283(11) .
Nd1 O16 2.299(14) .
Nd1 O3 2.301(10) .
Nd1 O22 2.406(9) .
Nd1 O19 2.468(11) .
Nd1 O4 2.603(12) .
Nd1 Zn2 3.413(3) .
Nd1 Zn1 3.437(2) .
Nd1 Nd2 3.5247(12) .
Nd1 Nd3 3.8421(14) .
Nd2 O30 2.232(11) .
Nd2 O17 2.260(12) .
Nd2 O31 2.292(8) .
Nd2 O6 2.322(11) .
Nd2 O21 2.336(11) .
Nd2 O19 2.374(12) .
Nd2 O22 2.421(11) .
Nd2 O8 2.471(11) .
Nd2 Zn2 3.484(2) .
Nd2 Nd3 3.5301(13) .
Nd3 O31 2.216(10) .
Nd3 O13 2.245(12) .
Nd3 O2 2.272(12) .
Nd3 O11 2.293(10) .
Nd3 O9 2.309(13) .
Nd3 O8 2.405(11) .
Nd3 O21 2.522(10) .
Nd3 O1 2.541(11) .
Nd3 Zn2 3.385(3) .
Nd3 Zn3 3.454(2) .
Zn1 O18 1.991(9) .
Zn1 O3 2.049(10) .
Zn1 O20 2.066(12) .
Zn1 N2 2.114(13) .
Zn1 O22 2.167(12) .
Zn1 O23 2.387(12) .
Zn2 O31 1.934(9) .
Zn2 O29 1.939(14) .
Zn2 O15 1.952(14) .
Zn2 O10 1.982(17) .
Zn3 O7 2.009(11) .
Zn3 O5 2.026(10) .
Zn3 N1 2.079(12) .
Zn3 O2 2.080(10) .
Zn3 O21 2.096(11) .
N1 C8 1.35(2) .
N1 C9 1.420(19) .
N2 C21 1.31(2) .
N2 C14 1.39(2) 3_566
O1 C2 1.34(2) .
O1 C1 1.41(2) .
O2 C7 1.32(2) .
O3 C27 1.32(2) .
O4 C26 1.40(2) .
O4 C28 1.44(2) .
O5 C39 1.247(18) .
O6 C39 1.278(19) .
O7 C37 1.25(2) .
O8 C37 1.31(2) .
O9 C42 1.22(2) .
O10 C42 1.19(2) .
O11 C48 1.24(2) .
O12 C48 1.29(2) .
O13 C54 1.26(2) .
O14 C54 1.23(2) .
O15 C46 1.25(2) .
O16 C46 1.27(2) .
O17 C50 1.29(2) .
O18 C50 1.23(2) .
O19 C52 1.27(2) .
O20 C52 1.23(2) .
O21 C34 1.385(18) .
O22 C35 1.420(19) .
O23 C30 1.32(2) .
O23 C29 1.44(3) .
O24 C56 1.453(10) .
O24 C57 1.464(10) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C7 1.40(2) .
C2 C3 1.44(3) .
C3 C4 1.36(3) .
C3 H3A 0.9300 .
C4 C5 1.39(3) .
C4 H4A 0.9300 .
C5 C6 1.39(3) .
C5 H5A 0.9300 .
C6 C7 1.43(2) .
C6 C8 1.43(2) .
C8 H8A 0.9300 .
C9 C10 1.32(2) .
C9 C18 1.42(2) .
C10 C11 1.45(2) .
C10 H10A 0.9300 .
C11 C12 1.37(2) .
C11 H11A 0.9300 .
C12 C13 1.41(2) .
C12 H12A 0.9300 .
C13 C18 1.44(2) .
C13 C14 1.45(2) .
C14 C15 1.39(2) .
C14 N2 1.39(2) 3_566
C15 C16 1.35(2) .
C15 H15A 0.9300 .
C16 C17 1.36(2) .
C16 H16A 0.9300 .
C17 C18 1.41(2) .
C17 H17A 0.9300 .
C21 C22 1.44(2) .
C21 H21A 0.9300 .
C22 C27 1.35(2) .
C22 C23 1.43(2) .
C23 C24 1.35(3) .
C23 H23A 0.9300 .
C24 C25 1.40(3) .
C24 H24A 0.9300 .
C25 C26 1.38(2) .
C25 H25A 0.9300 .
C26 C27 1.42(2) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.37(2) .
C30 C35 1.42(2) .
C31 C32 1.36(3) .
C31 H31A 0.9300 .
C32 C33 1.40(2) .
C32 H32A 0.9300 .
C33 C34 1.43(2) .
C33 H33A 0.9300 .
C34 C35 1.35(2) .
C36 C37 1.50(2) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C38 C39 1.48(2) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C41 C42 1.49(3) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C43 C44 1.55(3) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 O30 1.23(2) .
C44 O29 1.31(2) .
C45 C46 1.48(3) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C47 C48 1.51(3) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C49 C50 1.47(3) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C51 C52 1.49(3) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C53 C54 1.51(2) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C55 C56 1.544(10) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.551(11) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 O27 1.34(5) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 O26 1.45(4) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 O25 1.452(11) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
O28 C62 1.451(11) .
O28 H28Z 0.8200 .
O25 H25B 0.8200 .
O26 H26A 0.8200 .
O27 H27A 0.8200 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
