#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:59:18 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/15/7241533.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_7241533
loop_
_publ_author_name
'Song, Xue-Qin'
'Xia, Xue-Li'
'Song, Fu-Qiang'
'Liu, Guo-Hua'
'Wang, Li'
_publ_section_title
;
 Tuning the coordination behavior of an unexplored asymmetric multidentate
 ligand for developing diverse heterometallic architectures with
 luminescent and magnetic properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1000
_journal_page_last               1012
_journal_paper_doi               10.1039/D0CE01298J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'C62 H78 N4 Nd2 O40 Zn8, 2(C H3), 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C64 H92 N4 Nd2 O44 Zn8'
_chemical_formula_weight         2432.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-19 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.129(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6950(3)
_cell_length_b                   11.9208(3)
_cell_length_c                   28.7356(8)
_cell_measurement_reflns_used    5019
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.0240
_cell_measurement_theta_min      3.6700
_cell_volume                     4342.21(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00  -61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  178.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega  -27.00   42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -38.0000   60.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega  -41.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -19.0000  -90.0000 130
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0283272000
_diffrn_orient_matrix_UB_12      0.0230895000
_diffrn_orient_matrix_UB_13      -0.0183224000
_diffrn_orient_matrix_UB_21      -0.0201874000
_diffrn_orient_matrix_UB_22      -0.0425883000
_diffrn_orient_matrix_UB_23      -0.0152346000
_diffrn_orient_matrix_UB_31      -0.0438402000
_diffrn_orient_matrix_UB_32      0.0345879000
_diffrn_orient_matrix_UB_33      -0.0065272000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            18242
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.582
_diffrn_reflns_theta_min         3.339
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.077
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9779
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0448
_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)+(0.0326P)²+8.9923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7651
_reflns_number_total             11097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01298j2.cif
_cod_data_source_block           songxq_l5_znnd
_cod_depositor_comments
'Adding full bibliography for 7241533--7241538.cif.'
_cod_database_code               7241533
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N Nd Zn'
_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.
;
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H8A of O8, H7 of O7, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H21 of O21, All O(H,H) groups
2. Restrained distances
 H8A-H22A
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Riding coordinates:
 O7(H7), O8(H8A)
4.b Free rotating group:
 O22(H22A,H22B)
4.c Ternary CH refined with riding coordinates:
 C10(H10)
4.d Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
4.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C15(H15), C16(H16), N2(H2)
4.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C26(H26A,
 H26B,H26C), C32(H32A,H32B,H32C)
4.g Idealised tetrahedral OH refined as rotating group:
 O21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.0307(5) 0.4420(7) 0.3380(3) 0.067(3) Uani 1 1 d . . . . .
H1A H -0.0023 0.4448 0.3072 0.101 Uiso 1 1 calc GR . . . .
H1B H -0.0071 0.4895 0.3583 0.101 Uiso 1 1 calc GR . . . .
H1C H 0.0297 0.3662 0.3493 0.101 Uiso 1 1 calc GR . . . .
C2 C 0.1988(4) 0.4216(4) 0.30763(19) 0.0244(12) Uani 1 1 d . . . . .
C3 C 0.1665(4) 0.3832(5) 0.2643(2) 0.0344(14) Uani 1 1 d . . . . .
H3 H 0.0968 0.3924 0.2533 0.041 Uiso 1 1 calc R . . . .
C4 C 0.2388(5) 0.3299(6) 0.2367(2) 0.0453(18) Uani 1 1 d . . . . .
H4 H 0.2175 0.3027 0.2074 0.054 Uiso 1 1 calc R . . . .
C5 C 0.3417(5) 0.3180(6) 0.2534(2) 0.0443(17) Uani 1 1 d . . . . .
H5 H 0.3900 0.2850 0.2344 0.053 Uiso 1 1 calc R . . . .
C6 C 0.3760(4) 0.3540(5) 0.29784(19) 0.0291(13) Uani 1 1 d . . . . .
C7 C 0.3039(4) 0.4083(4) 0.32619(19) 0.0241(11) Uani 1 1 d . . . . .
C8 C 0.4851(4) 0.3317(5) 0.3139(2) 0.0328(14) Uani 1 1 d . . . . .
H8 H 0.5295 0.3013 0.2925 0.039 Uiso 1 1 calc R . . . .
C9 C 0.6305(4) 0.3128(5) 0.36905(19) 0.0286(13) Uani 1 1 d . . . . .
H9A H 0.6717 0.3046 0.3418 0.034 Uiso 1 1 calc R . . . .
H9B H 0.6270 0.2403 0.3842 0.034 Uiso 1 1 calc R . . . .
C10 C 0.6836(4) 0.3968(5) 0.40238(18) 0.0236(11) Uani 1 1 d . . . . .
H10 H 0.7013 0.4629 0.3841 0.028 Uiso 1 1 calc R . . . .
C11 C 0.7856(4) 0.3508(5) 0.42419(19) 0.0255(12) Uani 1 1 d . . . . .
H11A H 0.8342 0.3393 0.3997 0.031 Uiso 1 1 calc R . . . .
H11B H 0.8163 0.4069 0.4453 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7792(4) 0.2404(5) 0.49677(18) 0.0241(12) Uani 1 1 d . . . . .
C13 C 0.7846(4) 0.1272(5) 0.51836(19) 0.0276(12) Uani 1 1 d . . . . .
C14 C 0.8137(6) 0.0328(6) 0.4927(3) 0.0506(19) Uani 1 1 d . . . . .
H14 H 0.8349 0.0429 0.4625 0.061 Uiso 1 1 calc R . . . .
C15 C 0.8119(6) -0.0735(6) 0.5108(3) 0.057(2) Uani 1 1 d . . . . .
H15 H 0.8333 -0.1338 0.4931 0.069 Uiso 1 1 calc R . . . .
C16 C 0.7784(5) -0.0925(5) 0.5556(2) 0.0453(17) Uani 1 1 d . . . . .
H16 H 0.7751 -0.1648 0.5676 0.054 Uiso 1 1 calc R . . . .
C17 C 0.7507(4) -0.0020(5) 0.5812(2) 0.0294(13) Uani 1 1 d . . . . .
C18 C 0.7551(4) 0.1100(5) 0.56462(19) 0.0249(12) Uani 1 1 d . . . . .
C19 C 0.6927(6) -0.1193(6) 0.6427(2) 0.0509(18) Uani 1 1 d . . . . .
H19A H 0.6415 -0.1546 0.6217 0.076 Uiso 1 1 calc GR . . . .
H19B H 0.6649 -0.1131 0.6730 0.076 Uiso 1 1 calc GR . . . .
H19C H 0.7559 -0.1636 0.6448 0.076 Uiso 1 1 calc GR . . . .
C20 C 0.7842(5) 0.0618(5) 0.7436(2) 0.0363(14) Uani 1 1 d . . . . .
C21 C 0.7807(6) -0.0279(7) 0.7800(3) 0.059(2) Uani 1 1 d . . . . .
H21A H 0.7122 -0.0621 0.7785 0.089 Uiso 1 1 calc GR . . . .
H21B H 0.7947 0.0045 0.8103 0.089 Uiso 1 1 calc GR . . . .
H21C H 0.8331 -0.0837 0.7745 0.089 Uiso 1 1 calc GR . . . .
C22 C 0.9266(5) 0.3732(6) 0.7956(2) 0.0429(16) Uani 1 1 d . . . . .
C23 C 0.9971(6) 0.4235(7) 0.8326(3) 0.071(3) Uani 1 1 d . . . . .
H23A H 1.0069 0.5017 0.8262 0.107 Uiso 1 1 calc GR . . . .
H23B H 1.0642 0.3860 0.8336 0.107 Uiso 1 1 calc GR . . . .
H23C H 0.9660 0.4153 0.8622 0.107 Uiso 1 1 calc GR . . . .
C24 C 0.5030(4) 0.2739(5) 0.63595(19) 0.0283(13) Uani 1 1 d . . . . .
C25 C 0.3870(4) 0.3012(6) 0.6321(2) 0.0468(18) Uani 1 1 d . . . . .
H25A H 0.3764 0.3766 0.6425 0.070 Uiso 1 1 calc GR . . . .
H25B H 0.3496 0.2502 0.6511 0.070 Uiso 1 1 calc GR . . . .
H25C H 0.3611 0.2942 0.6002 0.070 Uiso 1 1 calc GR . . . .
C27 C 0.8576(4) 0.5894(5) 0.5210(2) 0.0276(12) Uani 1 1 d . . . . .
C28 C 1.0821(6) 0.2066(8) 0.5969(3) 0.070(3) Uani 1 1 d . . . . .
H28A H 1.0500 0.1692 0.5702 0.104 Uiso 1 1 calc GR . . . .
H28B H 1.1237 0.1539 0.6153 0.104 Uiso 1 1 calc GR . . . .
H28C H 1.1265 0.2661 0.5870 0.104 Uiso 1 1 calc GR . . . .
C29 C 0.9979(4) 0.2541(6) 0.6257(2) 0.0343(14) Uani 1 1 d . . . . .
C30 C 0.5168(5) 0.8540(5) 0.4953(2) 0.0437(17) Uani 1 1 d . . . . .
H30A H 0.5746 0.9060 0.4962 0.066 Uiso 1 1 calc GR . . . .
H30B H 0.4644 0.8794 0.5157 0.066 Uiso 1 1 calc GR . . . .
H30C H 0.4864 0.8489 0.4640 0.066 Uiso 1 1 calc GR . . . .
C31 C 0.5559(4) 0.7413(5) 0.5108(2) 0.0244(12) Uani 1 1 d . . . . .
N1 N 0.5244(3) 0.3504(4) 0.35481(15) 0.0247(10) Uani 1 1 d . . . . .
N2 N 0.7767(3) 0.2458(4) 0.44986(15) 0.0236(10) Uani 1 1 d . . . . .
H2 H 0.7694 0.1844 0.4343 0.028 Uiso 1 1 calc R . . . .
Nd1 Nd 0.24436(2) 0.60731(2) 0.40064(2) 0.01906(8) Uani 1 1 d . . . . .
O1 O 0.1347(3) 0.4788(3) 0.33688(13) 0.0273(9) Uani 1 1 d . . . . .
O2 O 0.3274(2) 0.4463(3) 0.36827(12) 0.0221(8) Uani 1 1 d . . . . .
O3 O 0.6120(2) 0.4316(3) 0.43557(12) 0.0193(7) Uani 1 1 d . . . . .
O4 O 0.7773(3) 0.3284(3) 0.52016(13) 0.0272(8) Uani 1 1 d . . . . .
O5 O 0.7281(3) 0.1913(3) 0.59264(13) 0.0296(9) Uani 1 1 d . . . . .
O6 O 0.7165(3) -0.0092(3) 0.62562(14) 0.0371(10) Uani 1 1 d . . . . .
O7 O 0.6081(2) 0.4686(3) 0.54647(11) 0.0165(7) Uani 1 1 d . . . . .
H7 H 0.6138 0.3949 0.5539 0.020 Uiso 1 1 d R . . . .
O8 O 0.7580(3) 0.3003(3) 0.67773(12) 0.0224(8) Uani 1 1 d . . . . .
H8A H 0.7330 0.3621 0.6684 0.027 Uiso 1 1 d DR . . . .
O9 O 0.7038(3) 0.0706(4) 0.71643(15) 0.0430(11) Uani 1 1 d . . . . .
O10 O 0.8659(3) 0.1183(4) 0.74257(16) 0.0450(11) Uani 1 1 d . . . . .
O11 O 0.8320(4) 0.3555(4) 0.80306(16) 0.0525(13) Uani 1 1 d . . . . .
O12 O 0.9657(3) 0.3523(4) 0.75677(16) 0.0429(11) Uani 1 1 d . . . . .
O13 O 0.5660(3) 0.3449(3) 0.62247(14) 0.0321(9) Uani 1 1 d . . . . .
O14 O 0.5296(3) 0.1791(4) 0.65244(15) 0.0366(10) Uani 1 1 d . . . . .
O15 O 0.8374(3) 0.5443(3) 0.55860(13) 0.0282(9) Uani 1 1 d . . . . .
O16 O 0.7954(3) 0.5923(3) 0.48506(13) 0.0269(9) Uani 1 1 d . . . . .
O17 O 0.9342(3) 0.3219(3) 0.60784(14) 0.0321(9) Uani 1 1 d . . . . .
O18 O 0.9970(3) 0.2200(4) 0.66758(15) 0.0475(12) Uani 1 1 d . . . . .
O19 O 0.5660(2) 0.6663(3) 0.47950(13) 0.0223(8) Uani 1 1 d . . . . .
O20 O 0.5762(3) 0.7249(3) 0.55339(13) 0.0304(9) Uani 1 1 d . . . . .
Zn1 Zn 0.65508(4) 0.52621(5) 0.48797(2) 0.01860(13) Uani 1 1 d . . . . .
Zn2 Zn 0.54321(4) 0.58218(5) 0.58843(2) 0.02008(14) Uani 1 1 d . . . . .
Zn3 Zn 0.68283(5) 0.15576(6) 0.65742(2) 0.02918(16) Uani 1 1 d . . . . .
Zn4 Zn 0.89101(5) 0.26247(6) 0.71035(2) 0.02966(16) Uani 1 1 d . . . . .
C26 C 0.9638(4) 0.6453(6) 0.5181(2) 0.0468(18) Uani 1 1 d . . . . .
H26A H 0.9572 0.7240 0.5244 0.070 Uiso 1 1 calc GR . . . .
H26B H 0.9886 0.6352 0.4874 0.070 Uiso 1 1 calc GR . . . .
H26C H 1.0131 0.6123 0.5406 0.070 Uiso 1 1 calc GR . . . .
C32 C 0.6653(8) 0.0032(9) 0.3777(4) 0.099(3) Uani 1 1 d . U . . .
H32A H 0.6204 0.0357 0.3533 0.149 Uiso 1 1 calc GR . . . .
H32B H 0.6295 0.0034 0.4063 0.149 Uiso 1 1 calc GR . . . .
H32C H 0.6822 -0.0725 0.3696 0.149 Uiso 1 1 calc GR . . . .
O21 O 0.7614(4) 0.0681(4) 0.38363(17) 0.0523(13) Uani 1 1 d . . . . .
H21 H 0.7881 0.0746 0.3584 0.078 Uiso 1 1 calc GR . . . .
O22 O 0.6390(4) 0.3612(5) 0.75104(18) 0.0559(13) Uani 1 1 d . . . . .
H22A H 0.6546 0.3087 0.7387 0.084 Uiso 1 1 d DG . . . .
H22B H 0.6930 0.3614 0.7714 0.084 Uiso 1 1 d G . . . .
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'
Nd Nd -0.1943 3.0179 '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'
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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C3 C2 C7 122.2(5) . . ?
C3 C2 O1 124.2(5) . . ?
O1 C2 C7 113.6(5) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(6) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C7 119.3(5) . . ?
C5 C6 C8 118.5(5) . . ?
C7 C6 C8 122.2(5) . . ?
C6 C7 C2 117.3(5) . . ?
O2 C7 C2 118.0(5) . . ?
O2 C7 C6 124.6(4) . . ?
C6 C8 H8 117.3 . . ?
N1 C8 C6 125.3(5) . . ?
N1 C8 H8 117.3 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
N1 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
N1 C9 C10 110.3(4) . . ?
C9 C10 H10 107.4 . . ?
C11 C10 C9 111.3(4) . . ?
C11 C10 H10 107.4 . . ?
O3 C10 C9 109.8(4) . . ?
O3 C10 H10 107.4 . . ?
O3 C10 C11 113.2(4) . . ?
C10 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
N2 C11 C10 115.6(4) . . ?
N2 C11 H11A 108.4 . . ?
N2 C11 H11B 108.4 . . ?
N2 C12 C13 117.3(5) . . ?
O4 C12 C13 122.8(5) . . ?
O4 C12 N2 120.0(5) . . ?
C14 C13 C12 121.0(5) . . ?
C14 C13 C18 117.9(6) . . ?
C18 C13 C12 121.0(5) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(7) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(7) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.0(6) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 C18 123.2(6) . . ?
C16 C17 O6 123.8(6) . . ?
O6 C17 C18 112.9(5) . . ?
C13 C18 C17 117.9(5) . . ?
O5 C18 C13 124.0(5) . . ?
O5 C18 C17 118.1(5) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
O9 C20 C21 116.1(6) . . ?
O10 C20 C21 117.5(6) . . ?
O10 C20 O9 126.3(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O11 C22 C23 119.6(7) . . ?
O11 C22 O12 122.9(6) . . ?
O12 C22 C23 117.5(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O13 C24 C25 118.3(5) . . ?
O13 C24 O14 124.2(5) . . ?
O14 C24 C25 117.5(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O15 C27 O16 124.7(5) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
O17 C29 C28 119.3(6) . . ?
O17 C29 O18 124.3(5) . . ?
O18 C29 C28 116.4(5) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
O19 C31 C30 117.6(5) . . ?
O20 C31 C30 118.6(5) . . ?
O20 C31 O19 123.7(5) . . ?
C8 N1 C9 121.0(5) . . ?
C8 N1 Zn2 130.2(4) . 3_666 ?
C9 N1 Zn2 108.6(3) . 3_666 ?
C11 N2 H2 118.4 . . ?
C12 N2 C11 123.2(5) . . ?
C12 N2 H2 118.4 . . ?
O1 Nd1 Zn2 93.46(8) . 3_666 ?
O1 Nd1 Zn3 106.16(8) . 3_666 ?
O2 Nd1 O1 60.47(10) . . ?
O2 Nd1 O4 133.54(12) . 3_666 ?
O2 Nd1 O5 139.07(12) . 3_666 ?
O2 Nd1 O7 67.57(11) . 3_666 ?
O2 Nd1 O8 89.26(12) . 3_666 ?
O2 Nd1 O13 69.11(12) . 3_666 ?
O2 Nd1 O15 78.42(13) . 3_666 ?
O2 Nd1 O17 131.96(12) . 3_666 ?
O2 Nd1 Zn2 34.01(8) . 3_666 ?
O2 Nd1 Zn3 109.51(9) . 3_666 ?
O4 Nd1 O1 136.87(12) 3_666 . ?
O4 Nd1 O5 68.76(13) 3_666 3_666 ?
O4 Nd1 O7 70.50(11) 3_666 3_666 ?
O4 Nd1 O8 134.96(12) 3_666 3_666 ?
O4 Nd1 O13 108.92(12) 3_666 3_666 ?
O4 Nd1 Zn2 104.12(8) 3_666 3_666 ?
O4 Nd1 Zn3 104.06(9) 3_666 3_666 ?
O5 Nd1 O1 132.62(12) 3_666 . ?
O5 Nd1 O7 102.00(12) 3_666 3_666 ?
O5 Nd1 O8 68.42(12) 3_666 3_666 ?
O5 Nd1 O13 70.88(13) 3_666 3_666 ?
O5 Nd1 Zn2 121.36(9) 3_666 3_666 ?
O5 Nd1 Zn3 35.42(9) 3_666 3_666 ?
O7 Nd1 O1 122.86(11) 3_666 . ?
O7 Nd1 O13 64.08(11) 3_666 3_666 ?
O7 Nd1 Zn2 34.24(8) 3_666 3_666 ?
O7 Nd1 Zn3 112.22(7) 3_666 3_666 ?
O8 Nd1 O1 70.17(11) 3_666 . ?
O8 Nd1 O7 132.31(10) 3_666 3_666 ?
O8 Nd1 O13 68.86(11) 3_666 3_666 ?
O8 Nd1 Zn2 109.50(8) 3_666 3_666 ?
O8 Nd1 Zn3 36.09(8) 3_666 3_666 ?
O13 Nd1 O1 113.58(12) 3_666 . ?
O13 Nd1 Zn2 56.40(9) 3_666 3_666 ?
O13 Nd1 Zn3 54.34(9) 3_666 3_666 ?
O15 Nd1 O1 71.77(12) 3_666 . ?
O15 Nd1 O4 73.05(13) 3_666 3_666 ?
O15 Nd1 O5 139.71(13) 3_666 3_666 ?
O15 Nd1 O7 76.33(11) 3_666 3_666 ?
O15 Nd1 O8 141.21(12) 3_666 3_666 ?
O15 Nd1 O13 135.77(12) 3_666 3_666 ?
O15 Nd1 O17 83.40(13) 3_666 3_666 ?
O15 Nd1 Zn2 79.87(9) 3_666 3_666 ?
O15 Nd1 Zn3 169.86(9) 3_666 3_666 ?
O17 Nd1 O1 71.67(12) 3_666 . ?
O17 Nd1 O4 80.27(12) 3_666 3_666 ?
O17 Nd1 O5 78.08(13) 3_666 3_666 ?
O17 Nd1 O7 148.14(12) 3_666 3_666 ?
O17 Nd1 O8 77.93(12) 3_666 3_666 ?
O17 Nd1 O13 140.81(13) 3_666 3_666 ?
O17 Nd1 Zn2 160.48(10) 3_666 3_666 ?
O17 Nd1 Zn3 86.54(10) 3_666 3_666 ?
Zn3 Nd1 Zn2 110.258(17) 3_666 3_666 ?
C1 O1 Nd1 127.9(4) . . ?
C2 O1 C1 116.7(5) . . ?
C2 O1 Nd1 113.1(3) . . ?
C7 O2 Nd1 123.5(3) . . ?
C7 O2 Zn2 129.9(3) . 3_666 ?
Zn2 O2 Nd1 104.68(14) 3_666 . ?
C10 O3 Zn1 122.0(3) . . ?
C10 O3 Zn2 112.9(3) . 3_666 ?
Zn1 O3 Zn2 122.13(16) . 3_666 ?
C12 O4 Nd1 140.9(4) . 3_666 ?
C18 O5 Nd1 137.2(3) . 3_666 ?
C18 O5 Zn3 120.3(3) . . ?
Zn3 O5 Nd1 100.40(16) . 3_666 ?
C17 O6 C19 117.1(5) . . ?
C17 O6 Zn3 113.9(3) . . ?
C19 O6 Zn3 128.2(4) . . ?
Nd1 O7 H7 57.4 3_666 . ?
Zn1 O7 Nd1 113.37(13) . 3_666 ?
Zn1 O7 H7 121.5 . . ?
Zn1 O7 Zn2 115.78(16) . . ?
Zn2 O7 Nd1 101.24(13) . 3_666 ?
Zn2 O7 H7 122.7 . . ?
Nd1 O8 H8A 48.9 3_666 . ?
Zn3 O8 Nd1 97.57(13) . 3_666 ?
Zn3 O8 H8A 119.2 . . ?
Zn4 O8 Nd1 120.27(16) . 3_666 ?
Zn4 O8 H8A 131.4 . . ?
Zn4 O8 Zn3 108.84(17) . . ?
C20 O9 Zn3 129.9(4) . . ?
C20 O10 Zn4 129.6(4) . . ?
C22 O12 Zn4 121.2(4) . . ?
C24 O13 Nd1 148.5(4) . 3_666 ?
C24 O14 Zn3 113.5(3) . . ?
C27 O15 Nd1 149.0(4) . 3_666 ?
C27 O16 Zn1 118.9(3) . . ?
C29 O17 Nd1 149.2(4) . 3_666 ?
C29 O18 Zn4 124.0(4) . . ?
C31 O19 Zn1 124.7(3) . . ?
C31 O20 Zn2 125.3(4) . . ?
O3 Zn1 O7 112.37(14) . . ?
O3 Zn1 O16 114.91(15) . . ?
O3 Zn1 O19 104.75(14) . . ?
O7 Zn1 O16 120.28(14) . . ?
O7 Zn1 O19 101.54(14) . . ?
O16 Zn1 O19 99.59(15) . . ?
N1 Zn2 Nd1 122.22(12) 3_666 3_666 ?
N1 Zn2 O3 82.14(15) 3_666 3_666 ?
O2 Zn2 N1 86.44(15) 3_666 3_666 ?
O2 Zn2 Nd1 41.31(10) 3_666 3_666 ?
O2 Zn2 O3 156.61(15) 3_666 3_666 ?
O3 Zn2 Nd1 133.91(10) 3_666 3_666 ?
O7 Zn2 N1 160.27(16) . 3_666 ?
O7 Zn2 Nd1 44.52(9) . 3_666 ?
O7 Zn2 O2 84.91(13) . 3_666 ?
O7 Zn2 O3 99.22(13) . 3_666 ?
O7 Zn2 O20 99.43(15) . . ?
O20 Zn2 N1 99.94(17) . 3_666 ?
O20 Zn2 Nd1 113.82(11) . 3_666 ?
O20 Zn2 O2 105.14(15) . 3_666 ?
O20 Zn2 O3 96.93(14) . 3_666 ?
O5 Zn3 Nd1 44.18(11) . 3_666 ?
O5 Zn3 O6 74.69(15) . . ?
O5 Zn3 O8 86.24(15) . . ?
O6 Zn3 Nd1 117.76(11) . 3_666 ?
O8 Zn3 Nd1 46.34(10) . 3_666 ?
O8 Zn3 O6 140.24(15) . . ?
O9 Zn3 Nd1 144.12(13) . 3_666 ?
O9 Zn3 O5 149.68(18) . . ?
O9 Zn3 O6 83.04(17) . . ?
O9 Zn3 O8 98.58(16) . . ?
O14 Zn3 Nd1 98.04(12) . 3_666 ?
O14 Zn3 O5 103.50(16) . . ?
O14 Zn3 O6 107.95(17) . . ?
O14 Zn3 O8 110.31(16) . . ?
O14 Zn3 O9 102.77(18) . . ?
O8 Zn4 O10 105.60(17) . . ?
O12 Zn4 O8 126.14(17) . . ?
O12 Zn4 O10 104.17(19) . . ?
O12 Zn4 O18 104.6(2) . . ?
O18 Zn4 O8 111.75(16) . . ?
O18 Zn4 O10 101.8(2) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O21 C32 H32A 109.5 . . ?
O21 C32 H32B 109.5 . . ?
O21 C32 H32C 109.5 . . ?
C32 O21 H21 109.5 . . ?
H22A O22 H22B 95.8 . . ?
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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O1 1.393(6) . ?
C2 C3 1.368(8) . ?
C2 C7 1.419(7) . ?
C2 O1 1.381(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(8) . ?
C6 C7 1.414(7) . ?
C6 C8 1.461(7) . ?
C7 O2 1.310(6) . ?
C8 H8 0.9300 . ?
C8 N1 1.270(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.518(7) . ?
C9 N1 1.457(6) . ?
C10 H10 0.9800 . ?
C10 C11 1.510(7) . ?
C10 O3 1.416(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 N2 1.461(7) . ?
C12 C13 1.486(8) . ?
C12 N2 1.348(6) . ?
C12 O4 1.247(6) . ?
C13 C14 1.405(9) . ?
C13 C18 1.415(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(8) . ?
C17 C18 1.420(8) . ?
C17 O6 1.374(7) . ?
C18 O5 1.317(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 O6 1.439(7) . ?
C20 C21 1.498(9) . ?
C20 O9 1.256(7) . ?
C20 O10 1.238(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.480(9) . ?
C22 O11 1.250(8) . ?
C22 O12 1.269(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.506(7) . ?
C24 O13 1.241(6) . ?
C24 O14 1.264(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 O15 1.247(7) . ?
C27 O16 1.266(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C29 1.498(9) . ?
C29 O17 1.234(7) . ?
C29 O18 1.272(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C31 1.492(8) . ?
C31 O19 1.279(6) . ?
C31 O20 1.253(6) . ?
N1 Zn2 2.048(4) 3_666 ?
N2 H2 0.8600 . ?
Nd1 O1 2.714(4) . ?
Nd1 O2 2.401(4) . ?
Nd1 O4 2.431(4) 3_666 ?
Nd1 O5 2.432(4) 3_666 ?
Nd1 O7 2.515(3) 3_666 ?
Nd1 O8 2.505(3) 3_666 ?
Nd1 O13 2.595(4) 3_666 ?
Nd1 O15 2.418(4) 3_666 ?
Nd1 O17 2.419(3) 3_666 ?
Nd1 Zn2 3.5187(6) 3_666 ?
Nd1 Zn3 3.4325(7) 3_666 ?
O2 Zn2 2.034(3) 3_666 ?
O3 Zn1 1.936(3) . ?
O3 Zn2 2.058(3) 3_666 ?
O4 Nd1 2.431(4) 3_666 ?
O5 Nd1 2.432(4) 3_666 ?
O5 Zn3 2.023(4) . ?
O6 Zn3 2.219(4) . ?
O7 Nd1 2.515(3) 3_666 ?
O7 H7 0.9063 . ?
O7 Zn1 1.940(3) . ?
O7 Zn2 2.018(3) . ?
O8 Nd1 2.505(3) 3_666 ?
O8 H8A 0.8393 . ?
O8 Zn3 2.040(3) . ?
O8 Zn4 1.940(3) . ?
O9 Zn3 1.982(4) . ?
O10 Zn4 1.986(4) . ?
O12 Zn4 1.920(4) . ?
O13 Nd1 2.595(4) 3_666 ?
O14 Zn3 1.962(4) . ?
O15 Nd1 2.418(4) 3_666 ?
O16 Zn1 1.954(3) . ?
O17 Nd1 2.419(3) 3_666 ?
O18 Zn4 1.939(4) . ?
O19 Zn1 2.024(3) . ?
O20 Zn2 2.033(4) . ?
Zn2 N1 2.048(4) 3_666 ?
Zn2 Nd1 3.5186(6) 3_666 ?
Zn2 O2 2.034(3) 3_666 ?
Zn2 O3 2.058(3) 3_666 ?
Zn3 Nd1 3.4326(7) 3_666 ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 O21 1.447(10) . ?
O21 H21 0.8200 . ?
O22 H22A 0.7518 . ?
O22 H22B 0.8763 . ?
