# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_songxq_l5_znnd
_database_code_depnum_ccdc_archive 'CCDC 2017758'
loop_
_audit_author_name
_audit_author_address
'Xue-Qin Song' 'Lanzhou Jiaotong University'
_audit_update_record             
;
2020-07-19 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_audit_creation_date             2019-01-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Nd Zn'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.6950(3)
_cell_length_b                   11.9208(3)
_cell_length_c                   28.7356(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.129(2)
_cell_angle_gamma                90
_cell_volume                     4342.21(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5019
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.0240
_cell_measurement_theta_min      3.6700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7651
_reflns_number_total             11097
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.077
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.070
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 . ?

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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_songxq_l5zner_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2017761'
loop_
_audit_author_name
_audit_author_address
'Xue-Qin Song' 'Lanzhou Jiaotong University'
_audit_update_record             
;
2020-07-19 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_audit_creation_date             2019-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H78 Er2 N4 O39 Zn8, 2(C2 H3 N)'
_chemical_formula_sum            'C66 H84 Er2 N6 O39 Zn8'
_chemical_formula_weight         2443.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   13.0554(6)
_cell_length_b                   12.0662(6)
_cell_length_c                   26.2854(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.196(4)
_cell_angle_gamma                90
_cell_volume                     4129.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.795
_cell_measurement_theta_min      3.663
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.906
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16943
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.026
_diffrn_reflns_theta_min         3.394
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6973
_reflns_number_total             7476
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    ?
_refine_diff_density_max         2.208
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7476
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.146
_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)+(0.0897P)²+30.5178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1696
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O14-C24
 1.3 with sigma of 0.02
 C24-C25
 1.95 with sigma of 0.02
 H1-H5
 2.1 with sigma of 0.02
3. Rigid bond restraints
 O13, O14, C24, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O13 \\sim O14 \\sim C24 \\sim C25: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C25) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: O14(0.5)
6.a Riding coordinates:
 O20(H20)
6.b Ternary CH refined with riding coordinates:
 O19(H19), C10(H10)
6.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
6.d Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C5(H5), C12(H12), C14(H14), C15(H15), C16(H16)
6.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C31(H31A,H31B,H31C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Er1 Er 0.24563(3) 0.13388(3) 0.09797(2) 0.02608(14) Uani 1 1 d . . . . .
Zn1 Zn 0.19529(8) 0.39486(9) 0.13357(4) 0.0351(2) Uani 1 1 d . . . . .
Zn2 Zn 0.03012(6) -0.03159(8) 0.10233(3) 0.0225(2) Uani 1 1 d . . . . .
Zn3 Zn 0.37533(8) 0.29249(10) 0.20986(4) 0.0424(3) Uani 1 1 d . . . . .
Zn4 Zn -0.15025(6) 0.04844(7) 0.00547(3) 0.0217(2) Uani 1 1 d . . . . .
O1 O 0.2545(6) 0.5299(5) 0.0847(3) 0.0521(16) Uani 1 1 d . . . . .
O2 O 0.2398(4) 0.3183(5) 0.0699(2) 0.0361(12) Uani 1 1 d . . . . .
O3 O 0.2721(4) 0.1411(4) 0.00912(18) 0.0305(11) Uani 1 1 d . . . . .
O4 O -0.1188(3) -0.0129(4) 0.07234(16) 0.0239(9) Uani 1 1 d . . . . .
O5 O 0.1560(4) 0.0173(4) 0.14784(16) 0.0255(10) Uani 1 1 d . . . . .
O6 O 0.3475(4) 0.0360(5) 0.17961(19) 0.0349(12) Uani 1 1 d . . . . .
O7 O 0.0501(4) -0.1953(4) 0.08419(18) 0.0334(11) Uani 1 1 d . . . . .
O8 O 0.3192(4) -0.0355(4) 0.07587(18) 0.0331(11) Uani 1 1 d . . . . .
O9 O 0.0646(4) 0.2150(5) 0.1081(2) 0.0366(12) Uani 1 1 d . . . . .
O10 O 0.0455(4) 0.3940(5) 0.1240(2) 0.0385(12) Uani 1 1 d . . . . .
O11 O 0.2196(5) 0.5050(5) 0.1900(2) 0.0497(15) Uani 1 1 d . . . . .
O12 O 0.3637(6) 0.4503(7) 0.2306(4) 0.080(3) Uani 1 1 d . . . . .
O13 O 0.4465(6) 0.2133(7) 0.2662(2) 0.0639(19) Uani 1 1 d . U . . .
O14 O 0.4596(12) 0.1911(15) 0.3483(5) 0.068(4) Uani 0.5 1 d D U P . .
O15 O 0.4880(5) 0.2928(6) 0.1649(2) 0.0551(17) Uani 1 1 d . . . . .
O16 O 0.4173(4) 0.1863(5) 0.1034(2) 0.0382(12) Uani 1 1 d . . . . .
O17 O -0.0535(4) 0.1788(4) 0.00026(17) 0.0273(10) Uani 1 1 d . . . . .
O18 O -0.2833(4) 0.1249(4) -0.00279(19) 0.0287(10) Uani 1 1 d . . . . .
O19 O 0.2488(4) 0.2541(4) 0.17130(18) 0.0288(10) Uani 1 1 d . . . . .
H19 H 0.1982 0.2288 0.1945 0.035 Uiso 1 1 calc R . . . .
O20 O 0.1040(3) 0.0458(4) 0.04805(16) 0.0208(9) Uani 1 1 d . . . . .
H20 H 0.1149 0.1186 0.0480 0.025 Uiso 1 1 d R . . . .
N1 N 0.2933(5) 0.1773(5) -0.0734(2) 0.0295(12) Uani 1 1 d . . . . .
H1 H 0.2962 0.2273 -0.0966 0.035 Uiso 1 1 calc DR . . . .
N2 N -0.0403(4) -0.0573(5) 0.1678(2) 0.0272(12) Uani 1 1 d . . . . .
C30 C 0.0102(6) 0.2983(7) 0.1131(3) 0.0328(16) Uani 1 1 d . . . . .
C1 C 0.2693(11) 0.6414(9) 0.0966(5) 0.071(3) Uani 1 1 d . . . . .
H1A H 0.2291 0.6608 0.1245 0.106 Uiso 1 1 calc GR . . . .
H1B H 0.2483 0.6859 0.0674 0.106 Uiso 1 1 calc GR . . . .
H1C H 0.3406 0.6544 0.1062 0.106 Uiso 1 1 calc GR . . . .
C2 C 0.2833(11) 0.4911(8) 0.0387(4) 0.068(3) Uani 1 1 d . U . . .
C3 C 0.3176(15) 0.5567(14) 0.0017(6) 0.103(4) Uani 1 1 d . U . . .
H3 H 0.3087 0.6331 0.0026 0.124 Uiso 1 1 calc R . . . .
C31 C -0.1032(6) 0.2856(8) 0.1066(3) 0.043(2) Uani 1 1 d . . . . .
H31A H -0.1210 0.2379 0.0781 0.065 Uiso 1 1 calc GR . . . .
H31B H -0.1344 0.3569 0.1006 0.065 Uiso 1 1 calc GR . . . .
H31C H -0.1275 0.2537 0.1370 0.065 Uiso 1 1 calc GR . . . .
C4 C 0.3697(18) 0.5037(16) -0.0401(7) 0.123(5) Uani 1 1 d . U . . .
H4 H 0.4137 0.5438 -0.0594 0.147 Uiso 1 1 calc R . . . .
C5 C 0.3521(15) 0.3990(13) -0.0489(6) 0.104(5) Uani 1 1 d . U . . .
H5 H 0.3721 0.3681 -0.0790 0.124 Uiso 1 1 calc DR . . . .
C6 C 0.3023(11) 0.3293(8) -0.0134(4) 0.062(3) Uani 1 1 d . U . . .
C7 C 0.2732(7) 0.3750(7) 0.0324(3) 0.0385(17) Uani 1 1 d . U . . .
C8 C 0.2874(6) 0.2104(7) -0.0250(3) 0.0334(16) Uani 1 1 d . . . . .
C9 C 0.2950(5) 0.0629(6) -0.0888(3) 0.0279(14) Uani 1 1 d . . . . .
H9A H 0.3201 0.0189 -0.0597 0.033 Uiso 1 1 calc R . . . .
H9B H 0.3438 0.0552 -0.1147 0.033 Uiso 1 1 calc R . . . .
C10 C -0.1912(5) -0.0144(6) 0.1100(2) 0.0252(13) Uani 1 1 d . . . . .
H10 H -0.2023 0.0618 0.1213 0.030 Uiso 1 1 calc R . . . .
C11 C -0.1496(5) -0.0824(7) 0.1554(2) 0.0299(15) Uani 1 1 d . . . . .
H11A H -0.1883 -0.0661 0.1846 0.036 Uiso 1 1 calc R . . . .
H11B H -0.1576 -0.1607 0.1476 0.036 Uiso 1 1 calc R . . . .
C12 C -0.0007(6) -0.0625(6) 0.2133(3) 0.0317(15) Uani 1 1 d . . . . .
H12 H -0.0447 -0.0736 0.2391 0.038 Uiso 1 1 calc R . . . .
C13 C 0.1073(6) -0.0523(6) 0.2279(2) 0.0296(15) Uani 1 1 d . . . . .
C14 C 0.1418(7) -0.0826(9) 0.2790(3) 0.047(2) Uani 1 1 d . . . . .
H14 H 0.0947 -0.1066 0.3014 0.056 Uiso 1 1 calc R . . . .
C15 C 0.2425(8) -0.0765(12) 0.2946(4) 0.065(3) Uani 1 1 d . . . . .
H15 H 0.2636 -0.0989 0.3276 0.078 Uiso 1 1 calc R . . . .
C16 C 0.3159(7) -0.0378(9) 0.2631(3) 0.049(2) Uani 1 1 d . . . . .
H16 H 0.3848 -0.0331 0.2748 0.059 Uiso 1 1 calc R . . . .
C17 C 0.2835(6) -0.0067(7) 0.2140(3) 0.0341(16) Uani 1 1 d . . . . .
C18 C 0.1801(5) -0.0144(6) 0.1948(2) 0.0270(14) Uani 1 1 d . . . . .
C19 C 0.4493(6) -0.0103(9) 0.1825(4) 0.048(2) Uani 1 1 d . . . . .
H19A H 0.4790 0.0002 0.1505 0.072 Uiso 1 1 calc GR . . . .
H19B H 0.4458 -0.0881 0.1898 0.072 Uiso 1 1 calc GR . . . .
H19C H 0.4910 0.0261 0.2091 0.072 Uiso 1 1 calc GR . . . .
C20 C 0.4908(6) 0.2383(7) 0.1243(3) 0.0382(17) Uani 1 1 d . . . . .
C21 C 0.5930(7) 0.2287(10) 0.1016(4) 0.059(3) Uani 1 1 d . . . . .
H21A H 0.6055 0.1527 0.0932 0.088 Uiso 1 1 calc GR . . . .
H21B H 0.6464 0.2544 0.1258 0.088 Uiso 1 1 calc GR . . . .
H21C H 0.5924 0.2730 0.0712 0.088 Uiso 1 1 calc GR . . . .
C22 C 0.2926(7) 0.5186(8) 0.2210(4) 0.049(2) Uani 1 1 d . . . . .
C23 C 0.2969(9) 0.6234(9) 0.2525(5) 0.068(3) Uani 1 1 d . . . . .
H23A H 0.2285 0.6465 0.2584 0.102 Uiso 1 1 calc GR . . . .
H23B H 0.3304 0.6807 0.2346 0.102 Uiso 1 1 calc GR . . . .
H23C H 0.3348 0.6096 0.2846 0.102 Uiso 1 1 calc GR . . . .
C24 C 0.4167(9) 0.2123(11) 0.3082(4) 0.066(2) Uani 1 1 d D U . . .
C25 C 0.3165(10) 0.2611(13) 0.3129(6) 0.084(3) Uani 1 1 d D U . . .
H25A H 0.3242 0.3313 0.3300 0.126 Uiso 1 1 calc GR . . . .
H25B H 0.2759 0.2126 0.3323 0.126 Uiso 1 1 calc GR . . . .
H25C H 0.2829 0.2720 0.2796 0.126 Uiso 1 1 calc GR . . . .
C26 C -0.0370(5) 0.2324(6) -0.0397(3) 0.0280(14) Uani 1 1 d . . . . .
C27 C 0.0009(10) 0.3507(8) -0.0332(4) 0.059(3) Uani 1 1 d . . . . .
H27A H -0.0560 0.3986 -0.0278 0.089 Uiso 1 1 calc GR . . . .
H27B H 0.0327 0.3735 -0.0633 0.089 Uiso 1 1 calc GR . . . .
H27C H 0.0501 0.3549 -0.0042 0.089 Uiso 1 1 calc GR . . . .
C28 C -0.3438(5) 0.0958(6) -0.0415(3) 0.0274(14) Uani 1 1 d . . . . .
C29 C -0.4510(6) 0.1418(8) -0.0432(4) 0.047(2) Uani 1 1 d . . . . .
H29A H -0.4953 0.0895 -0.0282 0.070 Uiso 1 1 calc GR . . . .
H29B H -0.4754 0.1551 -0.0780 0.070 Uiso 1 1 calc GR . . . .
H29C H -0.4507 0.2101 -0.0245 0.070 Uiso 1 1 calc GR . . . .
N3 N 0.9065(8) 0.7158(7) 0.2593(4) 0.068(3) Uani 1 1 d . . . . .
C32 C 0.9445(8) 0.6829(8) 0.2245(4) 0.053(2) Uani 1 1 d . . . . .
C33 C 0.9930(11) 0.6434(10) 0.1802(4) 0.073(3) Uani 1 1 d . U . . .
H33A H 1.0044 0.7046 0.1579 0.109 Uiso 1 1 calc GR . . . .
H33B H 0.9493 0.5899 0.1624 0.109 Uiso 1 1 calc GR . . . .
H33C H 1.0576 0.6095 0.1908 0.109 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 Zn1 3.3635(11) . ?
Er1 Zn2 3.4586(9) . ?
Er1 O2 2.343(6) . ?
Er1 O3 2.387(5) . ?
Er1 O5 2.300(5) . ?
Er1 O6 2.711(5) . ?
Er1 O8 2.349(5) . ?
Er1 O9 2.590(6) . ?
Er1 O16 2.323(5) . ?
Er1 O19 2.411(5) . ?
Er1 O20 2.432(4) . ?
Er1 H20 2.0849 . ?
Zn1 O1 2.247(7) . ?
Zn1 O2 2.033(5) . ?
Zn1 O10 1.953(6) . ?
Zn1 O11 2.000(6) . ?
Zn1 O19 2.062(5) . ?
Zn2 O4 2.057(4) . ?
Zn2 O5 2.047(4) . ?
Zn2 O7 2.053(5) . ?
Zn2 O20 2.010(4) . ?
Zn2 N2 2.034(6) . ?
Zn3 O12 1.990(8) . ?
Zn3 O13 1.941(7) . ?
Zn3 O15 1.954(7) . ?
Zn3 O19 1.931(5) . ?
Zn4 O4 1.923(4) . ?
Zn4 O17 2.028(5) . ?
Zn4 O18 1.965(5) . ?
Zn4 O20 1.939(4) 3 ?
O1 C1 1.391(12) . ?
O1 C2 1.376(13) . ?
O2 C7 1.301(10) . ?
O3 C8 1.253(9) . ?
O4 C10 1.418(8) . ?
O5 C18 1.309(8) . ?
O6 C17 1.376(10) . ?
O6 C19 1.438(9) . ?
O7 C26 1.252(9) 3 ?
O8 C28 1.222(9) 3 ?
O9 C30 1.243(9) . ?
O10 C30 1.268(10) . ?
O11 C22 1.217(11) . ?
O12 C22 1.254(13) . ?
O13 C24 1.198(13) . ?
O14 C24 1.184(14) . ?
O15 C20 1.256(10) . ?
O16 C20 1.240(10) . ?
O17 C26 1.266(8) . ?
O18 C28 1.290(9) . ?
O19 H19 0.9800 . ?
O20 Zn4 1.939(4) 3 ?
O20 H20 0.8908 . ?
N1 H1 0.8600 . ?
N1 C8 1.342(10) . ?
N1 C9 1.438(10) . ?
N2 C11 1.472(9) . ?
N2 C12 1.269(9) . ?
C30 C31 1.486(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.354(18) . ?
C2 C7 1.416(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.48(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.30(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.446(16) . ?
C6 C7 1.402(13) . ?
C6 C8 1.476(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.542(9) 3 ?
C10 C9 1.542(9) 3 ?
C10 H10 0.9800 . ?
C10 C11 1.515(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.440(11) . ?
C13 C14 1.431(10) . ?
C13 C18 1.411(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.351(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(10) . ?
C17 C18 1.409(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.506(12) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.511(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.449(13) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 O7 1.252(9) 3 ?
C26 C27 1.516(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O8 1.222(9) 3 ?
C28 C29 1.503(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N3 C32 1.145(13) . ?
C32 C33 1.447(14) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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
Zn1 Er1 Zn2 110.81(3) . . ?
Zn1 Er1 H20 95.2 . . ?
Zn2 Er1 H20 48.7 . . ?
O2 Er1 Zn1 36.50(13) . . ?
O2 Er1 Zn2 123.43(14) . . ?
O2 Er1 O3 70.19(18) . . ?
O2 Er1 O6 131.70(19) . . ?
O2 Er1 O8 138.81(18) . . ?
O2 Er1 O9 70.42(18) . . ?
O2 Er1 O19 71.24(18) . . ?
O2 Er1 O20 103.86(17) . . ?
O2 Er1 H20 83.1 . . ?
O3 Er1 Zn1 106.44(13) . . ?
O3 Er1 Zn2 103.28(12) . . ?
O3 Er1 O6 133.84(17) . . ?
O3 Er1 O9 106.56(18) . . ?
O3 Er1 O19 139.91(17) . . ?
O3 Er1 O20 69.32(16) . . ?
O3 Er1 H20 63.7 . . ?
O5 Er1 Zn1 107.21(12) . . ?
O5 Er1 Zn2 34.82(11) . . ?
O5 Er1 O2 138.92(18) . . ?
O5 Er1 O3 134.10(16) . . ?
O5 Er1 O6 61.53(16) . . ?
O5 Er1 O8 80.99(18) . . ?
O5 Er1 O9 70.50(18) . . ?
O5 Er1 O16 131.35(18) . . ?
O5 Er1 O19 83.80(17) . . ?
O5 Er1 O20 69.00(15) . . ?
O5 Er1 H20 83.0 . . ?
O6 Er1 Zn1 106.38(12) . . ?
O6 Er1 Zn2 94.33(12) . . ?
O6 Er1 H20 142.4 . . ?
O8 Er1 Zn1 167.17(13) . . ?
O8 Er1 Zn2 81.62(14) . . ?
O8 Er1 O3 72.47(18) . . ?
O8 Er1 O6 68.36(17) . . ?
O8 Er1 O9 138.31(18) . . ?
O8 Er1 O19 137.57(17) . . ?
O8 Er1 O20 78.15(16) . . ?
O8 Er1 H20 95.6 . . ?
O9 Er1 Zn1 54.51(12) . . ?
O9 Er1 Zn2 57.58(12) . . ?
O9 Er1 O6 118.81(16) . . ?
O9 Er1 H20 52.2 . . ?
O16 Er1 Zn1 86.29(15) . . ?
O16 Er1 Zn2 159.83(15) . . ?
O16 Er1 O2 76.7(2) . . ?
O16 Er1 O3 80.90(18) . . ?
O16 Er1 O6 69.83(18) . . ?
O16 Er1 O8 80.9(2) . . ?
O16 Er1 O9 140.77(19) . . ?
O16 Er1 O19 80.07(18) . . ?
O16 Er1 O20 147.55(16) . . ?
O16 Er1 H20 143.5 . . ?
O19 Er1 Zn1 37.46(12) . . ?
O19 Er1 Zn2 106.69(12) . . ?
O19 Er1 O6 69.55(17) . . ?
O19 Er1 O9 69.68(16) . . ?
O19 Er1 O20 131.47(15) . . ?
O19 Er1 H20 121.5 . . ?
O20 Er1 Zn1 113.77(10) . . ?
O20 Er1 Zn2 34.65(10) . . ?
O20 Er1 O6 123.10(16) . . ?
O20 Er1 O9 63.70(15) . . ?
O20 Er1 H20 21.0 . . ?
O1 Zn1 Er1 115.95(18) . . ?
O2 Zn1 Er1 43.28(16) . . ?
O2 Zn1 O1 74.2(2) . . ?
O2 Zn1 O19 85.1(2) . . ?
O10 Zn1 Er1 99.96(16) . . ?
O10 Zn1 O1 108.3(3) . . ?
O10 Zn1 O2 103.6(2) . . ?
O10 Zn1 O11 101.7(2) . . ?
O10 Zn1 O19 111.0(2) . . ?
O11 Zn1 Er1 143.6(2) . . ?
O11 Zn1 O1 84.3(3) . . ?
O11 Zn1 O2 150.8(3) . . ?
O11 Zn1 O19 99.2(2) . . ?
O19 Zn1 Er1 45.32(13) . . ?
O19 Zn1 O1 138.9(2) . . ?
O4 Zn2 Er1 132.27(14) . . ?
O5 Zn2 Er1 39.92(13) . . ?
O5 Zn2 O4 152.65(19) . . ?
O5 Zn2 O7 107.6(2) . . ?
O7 Zn2 Er1 115.47(16) . . ?
O7 Zn2 O4 98.6(2) . . ?
O20 Zn2 Er1 43.49(12) . . ?
O20 Zn2 O4 99.58(17) . . ?
O20 Zn2 O5 82.80(18) . . ?
O20 Zn2 O7 101.89(19) . . ?
O20 Zn2 N2 160.4(2) . . ?
N2 Zn2 Er1 122.36(17) . . ?
N2 Zn2 O4 82.4(2) . . ?
N2 Zn2 O5 86.7(2) . . ?
N2 Zn2 O7 97.1(2) . . ?
O13 Zn3 O12 107.7(3) . . ?
O13 Zn3 O15 97.1(3) . . ?
O15 Zn3 O12 103.9(4) . . ?
O19 Zn3 O12 107.1(3) . . ?
O19 Zn3 O13 128.8(3) . . ?
O19 Zn3 O15 109.6(2) . . ?
O4 Zn4 O17 105.52(19) . . ?
O4 Zn4 O18 114.2(2) . . ?
O4 Zn4 O20 112.37(19) . 3 ?
O18 Zn4 O17 100.3(2) . . ?
O20 Zn4 O17 100.19(19) 3 . ?
O20 Zn4 O18 120.98(19) 3 . ?
C1 O1 Zn1 128.3(7) . . ?
C2 O1 Zn1 112.5(5) . . ?
C2 O1 C1 119.1(8) . . ?
Zn1 O2 Er1 100.2(2) . . ?
C7 O2 Er1 137.1(5) . . ?
C7 O2 Zn1 121.1(5) . . ?
C8 O3 Er1 140.1(5) . . ?
Zn4 O4 Zn2 121.7(2) . . ?
C10 O4 Zn2 113.0(4) . . ?
C10 O4 Zn4 122.3(4) . . ?
Zn2 O5 Er1 105.27(18) . . ?
C18 O5 Er1 128.2(4) . . ?
C18 O5 Zn2 126.5(5) . . ?
C17 O6 Er1 113.4(4) . . ?
C17 O6 C19 115.0(6) . . ?
C19 O6 Er1 127.5(5) . . ?
C26 O7 Zn2 123.4(4) 3 . ?
C28 O8 Er1 146.7(5) 3 . ?
C30 O9 Er1 148.1(5) . . ?
C30 O10 Zn1 112.2(5) . . ?
C22 O11 Zn1 131.3(6) . . ?
C22 O12 Zn3 130.1(6) . . ?
C24 O13 Zn3 122.6(7) . . ?
C20 O15 Zn3 125.7(6) . . ?
C20 O16 Er1 151.2(6) . . ?
C26 O17 Zn4 126.6(5) . . ?
C28 O18 Zn4 116.4(4) . . ?
Er1 O19 H19 109.7 . . ?
Zn1 O19 Er1 97.22(18) . . ?
Zn1 O19 H19 109.7 . . ?
Zn3 O19 Er1 121.9(2) . . ?
Zn3 O19 Zn1 107.6(2) . . ?
Zn3 O19 H19 109.7 . . ?
Er1 O20 H20 57.0 . . ?
Zn2 O20 Er1 101.85(17) . . ?
Zn2 O20 H20 123.0 . . ?
Zn4 O20 Er1 112.51(19) 3 . ?
Zn4 O20 Zn2 115.7(2) 3 . ?
Zn4 O20 H20 121.2 3 . ?
C8 N1 H1 118.1 . . ?
C8 N1 C9 123.8(6) . . ?
C9 N1 H1 118.1 . . ?
C11 N2 Zn2 109.5(4) . . ?
C12 N2 Zn2 128.8(5) . . ?
C12 N2 C11 121.4(6) . . ?
O9 C30 O10 124.0(7) . . ?
O9 C30 C31 118.4(7) . . ?
O10 C30 C31 117.6(7) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 114.2(9) . . ?
C3 C2 O1 123.9(11) . . ?
C3 C2 C7 121.9(12) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.3(16) . . ?
C4 C3 H3 120.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.9(17) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.1(16) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C8 119.4(10) . . ?
C7 C6 C5 119.2(10) . . ?
C7 C6 C8 121.3(8) . . ?
O2 C7 C2 117.8(8) . . ?
O2 C7 C6 124.8(8) . . ?
C6 C7 C2 117.4(8) . . ?
O3 C8 N1 120.2(7) . . ?
O3 C8 C6 121.7(7) . . ?
N1 C8 C6 118.0(7) . . ?
N1 C9 H9A 108.3 . . ?
N1 C9 H9B 108.3 . . ?
N1 C9 C10 115.8(6) . 3 ?
H9A C9 H9B 107.4 . . ?
C10 C9 H9A 108.3 3 . ?
C10 C9 H9B 108.3 3 . ?
O4 C10 C9 111.4(5) . 3 ?
O4 C10 H10 108.7 . . ?
O4 C10 C11 109.7(5) . . ?
C9 C10 H10 108.7 3 . ?
C11 C10 C9 109.5(6) . 3 ?
C11 C10 H10 108.7 . . ?
N2 C11 C10 110.5(6) . . ?
N2 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N2 C12 H12 117.6 . . ?
N2 C12 C13 124.8(7) . . ?
C13 C12 H12 117.6 . . ?
C14 C13 C12 117.6(7) . . ?
C18 C13 C12 123.7(6) . . ?
C18 C13 C14 118.7(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(8) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.3(8) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.0(8) . . ?
C17 C16 H16 121.0 . . ?
O6 C17 C16 123.9(7) . . ?
O6 C17 C18 113.6(6) . . ?
C16 C17 C18 122.5(8) . . ?
O5 C18 C13 123.3(6) . . ?
O5 C18 C17 118.5(7) . . ?
C17 C18 C13 118.1(6) . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O15 C20 C21 117.3(7) . . ?
O16 C20 O15 124.9(8) . . ?
O16 C20 C21 117.7(8) . . ?
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 O12 125.3(8) . . ?
O11 C22 C23 118.4(9) . . ?
O12 C22 C23 116.2(9) . . ?
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 115.5(11) . . ?
O14 C24 O13 131.1(13) . . ?
O14 C24 C25 112.6(13) . . ?
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 . . ?
O7 C26 O17 124.9(7) 3 . ?
O7 C26 C27 117.6(7) 3 . ?
O17 C26 C27 117.5(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O8 C28 O18 124.5(6) 3 . ?
O8 C28 C29 119.5(7) 3 . ?
O18 C28 C29 116.0(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C32 C33 178.9(11) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l5znni
_database_code_depnum_ccdc_archive 'CCDC 2017763'
loop_
_audit_author_name
_audit_author_address
'Xue-Qin Song' 'Lanzhou Jiaotong University'
_audit_update_record             
;
2020-07-19 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_audit_creation_date             2017-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H56 N6 Ni2 O28 Tb2, 4(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C54 H70 N10 Ni2 O30 Tb2'
_chemical_formula_weight         1776.46
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   35.0049(13)
_cell_length_b                   12.2103(10)
_cell_length_c                   17.8898(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.002(3)
_cell_angle_gamma                90
_cell_volume                     7645.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4491
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      3.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16008
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.341
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5077
_reflns_number_total             6704
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.033
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6704
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.060
_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)+(0.0405P)²+31.1324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1147
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O15-H15A = O15-H15B
 0.82 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C15(H15), C16(H16), N2(H2)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C)
4.e Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O14(H14B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.17573(2) 0.72270(3) 0.30019(2) 0.03557(12) Uani 1 1 d . . . . .
Ni1 Ni 0.10773(2) 0.52217(7) 0.28730(4) 0.0316(2) Uani 1 1 d . . . . .
C1 C 0.25961(16) 0.6501(6) 0.4142(4) 0.0483(18) Uani 1 1 d . . . . .
H1A H 0.2577 0.6604 0.4672 0.072 Uiso 1 1 calc GR . . . .
H1B H 0.2653 0.7188 0.3909 0.072 Uiso 1 1 calc GR . . . .
H1C H 0.2796 0.5986 0.4043 0.072 Uiso 1 1 calc GR . . . .
C2 C 0.20980(15) 0.5153(6) 0.4181(3) 0.0363(15) Uani 1 1 d . . . . .
C3 C 0.22889(17) 0.4525(6) 0.4705(4) 0.0483(19) Uani 1 1 d . . . . .
H3 H 0.2538 0.4702 0.4847 0.058 Uiso 1 1 calc R . . . .
C4 C 0.21103(18) 0.3633(7) 0.5019(4) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.2240 0.3210 0.5373 0.067 Uiso 1 1 calc R . . . .
C5 C 0.17424(17) 0.3365(7) 0.4812(4) 0.0475(18) Uani 1 1 d . . . . .
H5 H 0.1624 0.2767 0.5032 0.057 Uiso 1 1 calc R . . . .
C6 C 0.15420(15) 0.3991(6) 0.4268(3) 0.0362(15) Uani 1 1 d . . . . .
C7 C 0.17210(15) 0.4898(6) 0.3945(3) 0.0354(15) Uani 1 1 d . . . . .
C8 C 0.11472(15) 0.3647(6) 0.4108(3) 0.0354(15) Uani 1 1 d . . . . .
H8 H 0.1052 0.3084 0.4402 0.042 Uiso 1 1 calc R . . . .
C9 C 0.05299(15) 0.3563(6) 0.3592(3) 0.0401(16) Uani 1 1 d . . . . .
H9A H 0.0511 0.2995 0.3969 0.048 Uiso 1 1 calc R . . . .
H9B H 0.0479 0.3233 0.3107 0.048 Uiso 1 1 calc R . . . .
C10 C 0.02367(14) 0.4449(5) 0.3737(3) 0.0325(14) Uani 1 1 d . . . . .
H10 H 0.0224 0.4939 0.3304 0.039 Uiso 1 1 calc R . . . .
C11 C -0.01622(14) 0.3991(6) 0.3873(3) 0.0364(15) Uani 1 1 d . . . . .
H11A H -0.0251 0.3591 0.3435 0.044 Uiso 1 1 calc R . . . .
H11B H -0.0153 0.3488 0.4293 0.044 Uiso 1 1 calc R . . . .
C12 C -0.06126(14) 0.5423(6) 0.3486(3) 0.0341(15) Uani 1 1 d . . . . .
C13 C -0.07797(14) 0.6498(5) 0.3692(3) 0.0325(14) Uani 1 1 d . . . . .
C14 C -0.05948(17) 0.7151(6) 0.4229(3) 0.0404(16) Uani 1 1 d . . . . .
H14 H -0.0379 0.6878 0.4477 0.048 Uiso 1 1 calc R . . . .
C15 C -0.07227(19) 0.8187(6) 0.4401(4) 0.0489(18) Uani 1 1 d . . . . .
H15 H -0.0588 0.8620 0.4742 0.059 Uiso 1 1 calc R . . . .
C16 C -0.10537(17) 0.8572(6) 0.4059(3) 0.0431(16) Uani 1 1 d . . . . .
H16 H -0.1150 0.9254 0.4192 0.052 Uiso 1 1 calc R . . . .
C17 C -0.12404(16) 0.7963(6) 0.3530(3) 0.0365(16) Uani 1 1 d . . . . .
C18 C -0.11078(15) 0.6914(6) 0.3314(3) 0.0345(15) Uani 1 1 d . . . . .
C19 C -0.17509(19) 0.9274(6) 0.3400(4) 0.0533(19) Uani 1 1 d . . . . .
H19A H -0.1815 0.9189 0.3916 0.080 Uiso 1 1 calc GR . . . .
H19B H -0.1980 0.9404 0.3109 0.080 Uiso 1 1 calc GR . . . .
H19C H -0.1581 0.9885 0.3347 0.080 Uiso 1 1 calc GR . . . .
C20 C 0.24343(17) 0.7075(6) 0.2215(3) 0.0437(18) Uani 1 1 d . . . . .
C21 C 0.28117(17) 0.6966(7) 0.1831(4) 0.057(2) Uani 1 1 d . . . . .
H21A H 0.3002 0.6711 0.2183 0.085 Uiso 1 1 calc GR . . . .
H21B H 0.2887 0.7666 0.1638 0.085 Uiso 1 1 calc GR . . . .
H21C H 0.2787 0.6452 0.1427 0.085 Uiso 1 1 calc GR . . . .
C22 C 0.08675(19) 0.7325(7) 0.3674(4) 0.0502(19) Uani 1 1 d . . . . .
C23 C 0.0601(2) 0.7955(8) 0.4178(6) 0.096(4) Uani 1 1 d . U . . .
H23A H 0.0414 0.7464 0.4378 0.144 Uiso 1 1 calc GR . . . .
H23B H 0.0473 0.8518 0.3894 0.144 Uiso 1 1 calc GR . . . .
H23C H 0.0746 0.8282 0.4580 0.144 Uiso 1 1 calc GR . . . .
C24 C 0.1014(4) 0.0484(11) 0.3697(8) 0.152(5) Uani 1 1 d . U . . .
H24A H 0.1225 0.0454 0.4047 0.228 Uiso 1 1 calc GR . . . .
H24B H 0.0964 -0.0236 0.3504 0.228 Uiso 1 1 calc GR . . . .
H24C H 0.0792 0.0754 0.3944 0.228 Uiso 1 1 calc GR . . . .
C25 C 0.1107(3) 0.1204(10) 0.3092(7) 0.099(4) Uani 1 1 d . . . . .
C26 C 0.1342(4) 0.2372(12) 0.0604(6) 0.115(4) Uani 1 1 d . . . . .
C27 C 0.1415(3) 0.3463(7) 0.0375(4) 0.075(3) Uani 1 1 d . . . . .
H27A H 0.1386 0.3516 -0.0158 0.113 Uiso 1 1 calc GR . . . .
H27B H 0.1671 0.3663 0.0521 0.113 Uiso 1 1 calc GR . . . .
H27C H 0.1237 0.3949 0.0609 0.113 Uiso 1 1 calc GR . . . .
H15A H 0.2081(19) 0.4866(18) 0.171(4) 0.04(2) Uiso 1 1 d D . . . .
H14A H 0.1587(17) 0.401(5) 0.214(3) 0.032(17) Uiso 1 1 d . . . . .
H15B H 0.2238(18) 0.381(6) 0.186(5) 0.11(4) Uiso 1 1 d D . . . .
N1 N 0.09213(11) 0.4035(4) 0.3612(2) 0.0312(12) Uani 1 1 d . . . . .
N2 N -0.04236(12) 0.4879(4) 0.4029(2) 0.0352(13) Uani 1 1 d . . . . .
H2 H -0.0459 0.5064 0.4487 0.042 Uiso 1 1 calc R . . . .
N3 N 0.18515(16) 0.9075(6) 0.3989(4) 0.0551(16) Uani 1 1 d . . . . .
N4 N 0.1193(3) 0.1822(8) 0.2670(5) 0.099(3) Uani 1 1 d . . . . .
N5 N 0.1279(4) 0.1497(11) 0.0782(8) 0.192(7) Uani 1 1 d . . . . .
O1 O 0.22383(10) 0.6087(4) 0.3845(2) 0.0415(11) Uani 1 1 d . . . . .
O2 O 0.15564(10) 0.5572(4) 0.3461(2) 0.0363(10) Uani 1 1 d . . . . .
O3 O 0.03455(10) 0.5072(4) 0.4378(2) 0.0373(10) Uani 1 1 d . . . . .
H3A H 0.0483 0.5580 0.4252 0.056 Uiso 1 1 calc GR . . . .
O4 O -0.06223(10) 0.5044(4) 0.2835(2) 0.0391(11) Uani 1 1 d . . . . .
O5 O -0.13015(10) 0.6390(3) 0.2788(2) 0.0334(10) Uani 1 1 d . . . . .
O6 O -0.15674(10) 0.8291(4) 0.3138(2) 0.0408(11) Uani 1 1 d . . . . .
O7 O 0.21770(11) 0.6369(4) 0.2110(2) 0.0439(11) Uani 1 1 d . . . . .
O8 O 0.23761(11) 0.7869(4) 0.2641(3) 0.0473(12) Uani 1 1 d . . . . .
O9 O 0.11681(12) 0.7811(4) 0.3486(3) 0.0527(13) Uani 1 1 d . . . . .
O10 O 0.07757(10) 0.6368(4) 0.3510(2) 0.0374(10) Uani 1 1 d . . . . .
O11 O 0.19170(13) 0.8120(5) 0.4198(3) 0.0527(13) Uani 1 1 d . . . . .
O12 O 0.17842(12) 0.9229(4) 0.3292(3) 0.0510(12) Uani 1 1 d . . . . .
O13 O 0.18594(18) 0.9856(5) 0.4444(3) 0.0861(19) Uani 1 1 d . . . . .
O14 O 0.13488(13) 0.4037(4) 0.2237(3) 0.0498(13) Uani 1 1 d . . . . .
H14B H 0.1308 0.3430 0.2415 0.075 Uiso 1 1 calc GR . . . .
O15 O 0.20621(13) 0.4205(5) 0.1717(3) 0.0477(12) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.638(4) . ?
Tb1 O2 2.297(4) . ?
Tb1 O5 2.347(4) 2 ?
Tb1 O6 2.498(4) 2 ?
Tb1 O7 2.426(4) . ?
Tb1 O8 2.402(4) . ?
Tb1 O9 2.361(4) . ?
Tb1 O11 2.456(5) . ?
Tb1 O12 2.500(5) . ?
Ni1 N1 2.042(5) . ?
Ni1 O2 2.010(4) . ?
Ni1 O4 2.030(4) 2 ?
Ni1 O5 2.020(4) 2 ?
Ni1 O10 2.101(4) . ?
Ni1 O14 2.080(5) . ?
C1 O1 1.443(6) . ?
C2 C3 1.375(9) . ?
C2 C7 1.413(8) . ?
C2 O1 1.383(8) . ?
C3 C4 1.381(10) . ?
C4 C5 1.373(9) . ?
C5 C6 1.414(8) . ?
C6 C7 1.402(9) . ?
C6 C8 1.468(8) . ?
C7 O2 1.320(7) . ?
C8 N1 1.271(7) . ?
C9 C10 1.517(8) . ?
C9 N1 1.486(7) . ?
C10 C11 1.528(7) . ?
C10 O3 1.421(7) . ?
C11 N2 1.449(8) . ?
C12 C13 1.486(9) . ?
C12 N2 1.342(7) . ?
C12 O4 1.252(7) . ?
C13 C14 1.399(8) . ?
C13 C18 1.417(8) . ?
C14 C15 1.378(9) . ?
C15 C16 1.383(9) . ?
C16 C17 1.362(9) . ?
C17 C18 1.418(9) . ?
C17 O6 1.391(7) . ?
C18 O5 1.316(7) . ?
C19 O6 1.444(8) . ?
C20 C21 1.506(8) . ?
C20 O7 1.259(8) . ?
C20 O8 1.250(8) . ?
C22 C23 1.520(10) . ?
C22 O9 1.259(8) . ?
C22 O10 1.245(8) . ?
C24 C25 1.435(15) . ?
C25 N4 1.113(12) . ?
C26 C27 1.418(15) . ?
C26 N5 1.137(14) . ?
N3 O11 1.244(8) . ?
N3 O12 1.279(7) . ?
N3 O13 1.254(8) . ?
O4 Ni1 2.030(4) 2 ?
O5 Tb1 2.347(4) 2 ?
O5 Ni1 2.020(4) 2 ?
O6 Tb1 2.498(4) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O1 61.80(12) . . ?
O2 Tb1 O5 67.84(13) . 2 ?
O2 Tb1 O6 132.12(13) . 2 ?
O2 Tb1 O7 92.75(15) . . ?
O2 Tb1 O8 131.79(15) . . ?
O2 Tb1 O9 81.94(15) . . ?
O2 Tb1 O11 98.37(16) . . ?
O2 Tb1 O12 142.83(14) . . ?
O5 Tb1 O1 122.33(14) 2 . ?
O5 Tb1 O6 64.32(14) 2 2 ?
O5 Tb1 O7 80.15(13) 2 . ?
O5 Tb1 O8 125.92(14) 2 . ?
O5 Tb1 O9 76.31(15) 2 . ?
O5 Tb1 O11 149.26(14) 2 . ?
O5 Tb1 O12 125.00(15) 2 . ?
O6 Tb1 O1 154.06(13) 2 . ?
O6 Tb1 O12 70.71(15) 2 . ?
O7 Tb1 O1 76.15(14) . . ?
O7 Tb1 O6 80.97(14) . 2 ?
O7 Tb1 O11 129.30(15) . . ?
O7 Tb1 O12 122.53(15) . . ?
O8 Tb1 O1 75.92(15) . . ?
O8 Tb1 O6 80.74(14) . 2 ?
O8 Tb1 O7 53.46(15) . . ?
O8 Tb1 O11 84.10(16) . . ?
O8 Tb1 O12 72.91(15) . . ?
O9 Tb1 O1 120.18(16) . . ?
O9 Tb1 O6 85.44(16) . 2 ?
O9 Tb1 O7 156.15(15) . . ?
O9 Tb1 O8 142.90(16) . . ?
O9 Tb1 O11 74.55(16) . . ?
O9 Tb1 O12 70.03(15) . . ?
O11 Tb1 O1 66.61(16) . . ?
O11 Tb1 O6 122.24(17) . 2 ?
O11 Tb1 O12 51.56(17) . . ?
O12 Tb1 O1 112.08(14) . . ?
N1 Ni1 O10 88.80(18) . . ?
N1 Ni1 O14 89.45(19) . . ?
O2 Ni1 N1 92.43(17) . . ?
O2 Ni1 O4 171.11(17) . 2 ?
O2 Ni1 O5 80.04(15) . 2 ?
O2 Ni1 O10 89.84(16) . . ?
O2 Ni1 O14 92.82(18) . . ?
O4 Ni1 N1 96.45(17) 2 . ?
O4 Ni1 O10 90.76(16) 2 . ?
O4 Ni1 O14 86.87(19) 2 . ?
O5 Ni1 N1 172.26(16) 2 . ?
O5 Ni1 O4 91.07(15) 2 2 ?
O5 Ni1 O10 92.93(17) 2 . ?
O5 Ni1 O14 89.14(18) 2 . ?
O14 Ni1 O10 176.88(17) . . ?
C3 C2 C7 121.4(6) . . ?
C3 C2 O1 125.7(5) . . ?
O1 C2 C7 112.9(5) . . ?
C2 C3 C4 119.9(6) . . ?
C5 C4 C3 120.5(7) . . ?
C4 C5 C6 120.5(7) . . ?
C5 C6 C8 115.7(6) . . ?
C7 C6 C5 119.4(5) . . ?
C7 C6 C8 124.9(5) . . ?
C6 C7 C2 118.3(6) . . ?
O2 C7 C2 116.9(6) . . ?
O2 C7 C6 124.7(5) . . ?
N1 C8 C6 127.0(6) . . ?
N1 C9 C10 110.2(5) . . ?
C9 C10 C11 112.9(5) . . ?
O3 C10 C9 110.3(4) . . ?
O3 C10 C11 107.5(4) . . ?
N2 C11 C10 109.8(5) . . ?
N2 C12 C13 116.6(5) . . ?
O4 C12 C13 123.5(5) . . ?
O4 C12 N2 119.7(6) . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 C18 119.0(6) . . ?
C18 C13 C12 121.2(5) . . ?
C15 C14 C13 121.9(6) . . ?
C14 C15 C16 119.1(6) . . ?
C17 C16 C15 120.6(7) . . ?
C16 C17 C18 121.8(6) . . ?
C16 C17 O6 125.0(6) . . ?
O6 C17 C18 113.1(5) . . ?
C13 C18 C17 117.4(5) . . ?
O5 C18 C13 124.8(6) . . ?
O5 C18 C17 117.8(5) . . ?
O7 C20 C21 120.1(7) . . ?
O8 C20 C21 120.0(6) . . ?
O8 C20 O7 119.9(5) . . ?
O9 C22 C23 116.4(7) . . ?
O10 C22 C23 117.1(6) . . ?
O10 C22 O9 126.4(6) . . ?
N4 C25 C24 173.8(15) . . ?
N5 C26 C27 179.3(19) . . ?
C8 N1 Ni1 123.2(4) . . ?
C8 N1 C9 115.7(5) . . ?
C9 N1 Ni1 121.1(4) . . ?
C12 N2 C11 122.4(5) . . ?
O11 N3 O12 117.4(6) . . ?
O11 N3 O13 121.1(7) . . ?
O13 N3 O12 121.5(7) . . ?
C1 O1 Tb1 124.5(4) . . ?
C2 O1 Tb1 117.1(3) . . ?
C2 O1 C1 116.2(5) . . ?
Ni1 O2 Tb1 104.95(17) . . ?
C7 O2 Tb1 130.6(3) . . ?
C7 O2 Ni1 124.2(4) . . ?
C12 O4 Ni1 123.3(3) . 2 ?
Ni1 O5 Tb1 102.83(15) 2 2 ?
C18 O5 Tb1 123.7(4) . 2 ?
C18 O5 Ni1 124.1(3) . 2 ?
C17 O6 Tb1 117.8(4) . 2 ?
C17 O6 C19 116.3(5) . . ?
C19 O6 Tb1 125.7(4) . 2 ?
C20 O7 Tb1 92.6(4) . . ?
C20 O8 Tb1 93.9(4) . . ?
C22 O9 Tb1 134.0(5) . . ?
C22 O10 Ni1 128.5(4) . . ?
N3 O11 Tb1 96.7(4) . . ?
N3 O12 Tb1 93.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 0.0(11) . . . . ?
C2 C7 O2 Tb1 -6.9(7) . . . . ?
C2 C7 O2 Ni1 165.7(4) . . . . ?
C3 C2 C7 C6 0.8(9) . . . . ?
C3 C2 C7 O2 177.6(5) . . . . ?
C3 C2 O1 Tb1 -172.0(5) . . . . ?
C3 C2 O1 C1 -8.0(8) . . . . ?
C3 C4 C5 C6 0.8(11) . . . . ?
C4 C5 C6 C7 -0.7(10) . . . . ?
C4 C5 C6 C8 -178.3(6) . . . . ?
C5 C6 C7 C2 -0.1(8) . . . . ?
C5 C6 C7 O2 -176.5(6) . . . . ?
C5 C6 C8 N1 -175.1(6) . . . . ?
C6 C7 O2 Tb1 169.6(4) . . . . ?
C6 C7 O2 Ni1 -17.8(8) . . . . ?
C6 C8 N1 Ni1 2.9(9) . . . . ?
C6 C8 N1 C9 -177.6(6) . . . . ?
C7 C2 C3 C4 -0.8(10) . . . . ?
C7 C2 O1 Tb1 6.4(6) . . . . ?
C7 C2 O1 C1 170.4(5) . . . . ?
C7 C6 C8 N1 7.4(10) . . . . ?
C8 C6 C7 C2 177.3(5) . . . . ?
C8 C6 C7 O2 0.8(9) . . . . ?
C9 C10 C11 N2 178.3(4) . . . . ?
C10 C9 N1 Ni1 -61.4(5) . . . . ?
C10 C9 N1 C8 119.1(6) . . . . ?
C10 C11 N2 C12 87.3(6) . . . . ?
C12 C13 C14 C15 175.3(6) . . . . ?
C12 C13 C18 C17 -177.9(5) . . . . ?
C12 C13 C18 O5 3.4(8) . . . . ?
C13 C12 N2 C11 -162.8(5) . . . . ?
C13 C12 O4 Ni1 -37.8(8) . . . 2 ?
C13 C14 C15 C16 3.1(10) . . . . ?
C13 C18 O5 Tb1 -166.3(4) . . . 2 ?
C13 C18 O5 Ni1 -25.5(7) . . . 2 ?
C14 C13 C18 C17 -2.8(8) . . . . ?
C14 C13 C18 O5 178.5(5) . . . . ?
C14 C15 C16 C17 -3.5(10) . . . . ?
C15 C16 C17 C18 0.7(9) . . . . ?
C15 C16 C17 O6 -177.9(6) . . . . ?
C16 C17 C18 C13 2.5(8) . . . . ?
C16 C17 C18 O5 -178.7(5) . . . . ?
C16 C17 O6 Tb1 165.5(5) . . . 2 ?
C16 C17 O6 C19 -10.0(8) . . . . ?
C17 C18 O5 Tb1 15.0(7) . . . 2 ?
C17 C18 O5 Ni1 155.8(4) . . . 2 ?
C18 C13 C14 C15 0.0(9) . . . . ?
C18 C17 O6 Tb1 -13.2(6) . . . 2 ?
C18 C17 O6 C19 171.4(5) . . . . ?
C21 C20 O7 Tb1 176.2(6) . . . . ?
C21 C20 O8 Tb1 -176.1(6) . . . . ?
C23 C22 O9 Tb1 161.8(6) . . . . ?
C23 C22 O10 Ni1 -177.1(6) . . . . ?
N1 C9 C10 C11 -169.0(4) . . . . ?
N1 C9 C10 O3 -48.7(6) . . . . ?
N2 C12 C13 C14 32.7(7) . . . . ?
N2 C12 C13 C18 -152.2(5) . . . . ?
N2 C12 O4 Ni1 146.4(4) . . . 2 ?
O1 C2 C3 C4 177.5(6) . . . . ?
O1 C2 C7 C6 -177.6(5) . . . . ?
O1 C2 C7 O2 -0.9(7) . . . . ?
O3 C10 C11 N2 56.4(6) . . . . ?
O4 C12 C13 C14 -143.2(6) . . . . ?
O4 C12 C13 C18 31.9(8) . . . . ?
O4 C12 N2 C11 13.3(8) . . . . ?
O6 C17 C18 C13 -178.8(5) . . . . ?
O6 C17 C18 O5 0.0(7) . . . . ?
O7 C20 O8 Tb1 3.8(6) . . . . ?
O8 C20 O7 Tb1 -3.8(6) . . . . ?
O9 C22 O10 Ni1 0.0(11) . . . . ?
O10 C22 O9 Tb1 -15.3(12) . . . . ?
O11 N3 O12 Tb1 8.1(6) . . . . ?
O12 N3 O11 Tb1 -8.2(6) . . . . ?
O13 N3 O11 Tb1 173.2(6) . . . . ?
O13 N3 O12 Tb1 -173.4(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.785 514.8 102.9 ?
2 0.500 0.500 -0.739 514.8 102.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l5zndy_sq
_database_code_depnum_ccdc_archive 'CCDC 2017760'
loop_
_audit_author_name
_audit_author_address
'Xue-Qin Song' 'Lanzhou Jiaotong University'
_audit_update_record             
;
2020-07-19 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_audit_creation_date             2019-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H78 Dy2 N4 O40 Zn8'
_chemical_formula_sum            'C62 H78 Dy2 N4 O40 Zn8'
_chemical_formula_weight         2367.41
_chemical_melting_point          ?
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'
Dy Dy -0.1892 4.4098 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.8027(9)
_cell_length_b                   11.7339(8)
_cell_length_c                   28.800(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.274(2)
_cell_angle_gamma                90
_cell_volume                     4319.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.669
_shelx_estimated_absorpt_T_min   0.519
_exptl_absorpt_coefficient_mu    3.974
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26510
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6413
_reflns_number_total             7609
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.343
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.028
_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)+(0.0637P)²+44.8259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1308
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 O20(H20), O11(H11)
2.b Ternary CH refined with riding coordinates:
 C10(H10)
2.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C15(H15), C16(H16), N2(H2)
2.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.9634(6) 0.4380(10) 0.6653(4) 0.061(3) Uani 1 1 d . . . . .
H1A H 0.9986 0.4585 0.6945 0.091 Uiso 1 1 calc GR . . . .
H1B H 0.9984 0.4727 0.6403 0.091 Uiso 1 1 calc GR . . . .
H1C H 0.9643 0.3567 0.6618 0.091 Uiso 1 1 calc GR . . . .
C2 C 0.7946(5) 0.4247(6) 0.6946(2) 0.0191(14) Uani 1 1 d . . . . .
C3 C 0.8253(6) 0.3905(6) 0.7387(3) 0.0274(16) Uani 1 1 d . . . . .
H3 H 0.8947 0.3976 0.7498 0.033 Uiso 1 1 calc R . . . .
C4 C 0.7496(7) 0.3444(8) 0.7670(3) 0.038(2) Uani 1 1 d . . . . .
H4 H 0.7689 0.3223 0.7973 0.045 Uiso 1 1 calc R . . . .
C5 C 0.6486(6) 0.3318(8) 0.7504(3) 0.036(2) Uani 1 1 d . . . . .
H5 H 0.5999 0.3006 0.7695 0.043 Uiso 1 1 calc R . . . .
C6 C 0.6160(5) 0.3654(6) 0.7042(2) 0.0230(15) Uani 1 1 d . . . . .
C7 C 0.6903(5) 0.4132(6) 0.6757(2) 0.0178(13) Uani 1 1 d . . . . .
C8 C 0.5095(6) 0.3423(7) 0.6877(2) 0.0266(16) Uani 1 1 d . . . . .
H8 H 0.4650 0.3124 0.7091 0.032 Uiso 1 1 calc R . . . .
C9 C 0.3653(5) 0.3202(7) 0.6325(2) 0.0248(16) Uani 1 1 d . . . . .
H9A H 0.3238 0.3154 0.6596 0.030 Uiso 1 1 calc R . . . .
H9B H 0.3685 0.2448 0.6187 0.030 Uiso 1 1 calc R . . . .
C10 C 0.3140(5) 0.4037(6) 0.5971(2) 0.0201(14) Uani 1 1 d . . . . .
H10 H 0.2952 0.4726 0.6140 0.024 Uiso 1 1 calc R . . . .
C11 C 0.2132(5) 0.3523(6) 0.5748(2) 0.0216(15) Uani 1 1 d . . . . .
H11A H 0.1646 0.3405 0.5990 0.026 Uiso 1 1 calc R . . . .
H11B H 0.1819 0.4075 0.5531 0.026 Uiso 1 1 calc R . . . .
C12 C 0.2218(5) 0.2369(6) 0.5041(2) 0.0209(15) Uani 1 1 d . . . . .
C13 C 0.2192(6) 0.1205(6) 0.4829(3) 0.0257(16) Uani 1 1 d . . . . .
C14 C 0.1969(7) 0.0235(8) 0.5099(3) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.1793 0.0338 0.5405 0.052 Uiso 1 1 calc R . . . .
C15 C 0.2006(8) -0.0846(8) 0.4924(3) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.1869 -0.1463 0.5114 0.058 Uiso 1 1 calc R . . . .
C16 C 0.2245(7) -0.1031(7) 0.4471(3) 0.038(2) Uani 1 1 d . . . . .
H16 H 0.2268 -0.1766 0.4352 0.046 Uiso 1 1 calc R . . . .
C17 C 0.2446(6) -0.0112(7) 0.4202(3) 0.0303(17) Uani 1 1 d . . . . .
C18 C 0.2416(5) 0.1028(6) 0.4363(2) 0.0228(15) Uani 1 1 d . . . . .
C19 C 0.2924(10) -0.1310(8) 0.3566(3) 0.056(3) Uani 1 1 d . . . . .
H19A H 0.3438 -0.1685 0.3769 0.085 Uiso 1 1 calc GR . . . .
H19B H 0.3178 -0.1253 0.3260 0.085 Uiso 1 1 calc GR . . . .
H19C H 0.2287 -0.1743 0.3553 0.085 Uiso 1 1 calc GR . . . .
C20 C 0.4492(5) 0.7426(6) 0.4867(3) 0.0224(15) Uani 1 1 d . . . . .
C21 C 0.4916(7) 0.8574(7) 0.5025(3) 0.040(2) Uani 1 1 d . . . . .
H21A H 0.5406 0.8840 0.4809 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.5261 0.8502 0.5328 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.4350 0.9108 0.5037 0.060 Uiso 1 1 calc GR . . . .
C22 C -0.0027(6) 0.2564(7) 0.3730(3) 0.0290(17) Uani 1 1 d . . . . .
C23 C -0.0858(8) 0.2109(10) 0.4023(3) 0.058(3) Uani 1 1 d . . . . .
H23A H -0.0539 0.1759 0.4297 0.087 Uiso 1 1 calc GR . . . .
H23B H -0.1268 0.1553 0.3848 0.087 Uiso 1 1 calc GR . . . .
H23C H -0.1302 0.2721 0.4111 0.087 Uiso 1 1 calc GR . . . .
C24 C 0.0073(8) 0.4224(9) 0.1661(3) 0.054(3) Uani 1 1 d . . . . .
H24A H 0.0309 0.4991 0.1617 0.082 Uiso 1 1 calc GR . . . .
H24B H -0.0641 0.4234 0.1747 0.082 Uiso 1 1 calc GR . . . .
H24C H 0.0119 0.3805 0.1376 0.082 Uiso 1 1 calc GR . . . .
C25 C 0.0744(6) 0.3663(7) 0.2038(3) 0.0346(19) Uani 1 1 d . . . . .
C26 C 0.6082(6) 0.2780(10) 0.3721(3) 0.056(3) Uani 1 1 d . . . . .
H26A H 0.6290 0.3305 0.3488 0.084 Uiso 1 1 calc GR . . . .
H26B H 0.6438 0.2068 0.3687 0.084 Uiso 1 1 calc GR . . . .
H26C H 0.6259 0.3089 0.4024 0.084 Uiso 1 1 calc GR . . . .
C27 C 0.4922(6) 0.2591(8) 0.3666(3) 0.0331(19) Uani 1 1 d . . . . .
C28 C 0.2149(8) -0.0357(8) 0.2180(3) 0.047(2) Uani 1 1 d . . . . .
H28A H 0.1689 -0.0976 0.2246 0.070 Uiso 1 1 calc GR . . . .
H28B H 0.2850 -0.0639 0.2165 0.070 Uiso 1 1 calc GR . . . .
H28C H 0.1927 -0.0019 0.1888 0.070 Uiso 1 1 calc GR . . . .
C29 C 0.2117(7) 0.0527(7) 0.2560(3) 0.0307(17) Uani 1 1 d . . . . .
C30 C 0.0374(5) 0.6462(8) 0.4819(3) 0.037(2) Uani 1 1 d . . . . .
H30A H 0.0414 0.7263 0.4753 0.055 Uiso 1 1 calc GR . . . .
H30B H 0.0149 0.6355 0.5128 0.055 Uiso 1 1 calc GR . . . .
H30C H -0.0117 0.6108 0.4600 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.1435(5) 0.5931(6) 0.4781(2) 0.0205(14) Uani 1 1 d . . . . .
N1 N 0.4708(4) 0.3594(5) 0.64634(19) 0.0214(12) Uani 1 1 d . . . . .
N2 N 0.2251(4) 0.2453(5) 0.55029(19) 0.0213(12) Uani 1 1 d . . . . .
H2 H 0.2347 0.1842 0.5664 0.026 Uiso 1 1 calc R . . . .
O20 O 0.2389(3) 0.2943(4) 0.32156(15) 0.0177(9) Uani 1 1 d . . . . .
H20 H 0.2301 0.3585 0.3371 0.021 Uiso 1 1 d R . . . .
O1 O 0.8605(3) 0.4760(4) 0.66445(16) 0.0237(11) Uani 1 1 d . . . . .
O2 O 0.6691(3) 0.4494(4) 0.63299(15) 0.0203(10) Uani 1 1 d . . . . .
O3 O 0.3870(3) 0.4351(4) 0.56424(15) 0.0163(9) Uani 1 1 d . . . . .
O4 O 0.2221(4) 0.3256(4) 0.47968(16) 0.0229(10) Uani 1 1 d . . . . .
O5 O 0.2634(4) 0.1850(4) 0.40697(16) 0.0259(11) Uani 1 1 d . . . . .
O6 O 0.2729(5) -0.0192(5) 0.37409(17) 0.0340(13) Uani 1 1 d . . . . .
O7 O 0.4300(4) 0.7268(4) 0.44385(17) 0.0273(11) Uani 1 1 d . . . . .
O8 O 0.4362(3) 0.6691(4) 0.51790(15) 0.0179(9) Uani 1 1 d . . . . .
O9 O 0.2064(3) 0.5963(4) 0.51423(16) 0.0204(10) Uani 1 1 d . . . . .
O10 O 0.1640(4) 0.5484(4) 0.44065(17) 0.0248(11) Uani 1 1 d . . . . .
O11 O 0.3918(3) 0.4670(4) 0.45260(14) 0.0121(9) Uani 1 1 d . . . . .
H11 H 0.4410 0.4047 0.4599 0.015 Uiso 1 1 d R . . . .
O12 O 0.4614(4) 0.1629(5) 0.3496(2) 0.0405(14) Uani 1 1 d . . . . .
O13 O 0.4329(4) 0.3353(5) 0.37811(17) 0.0311(12) Uani 1 1 d . . . . .
O14 O 0.2916(5) 0.0616(5) 0.28302(18) 0.0381(14) Uani 1 1 d . . . . .
O15 O 0.1299(5) 0.1082(5) 0.25805(19) 0.0362(13) Uani 1 1 d . . . . .
O16 O 0.0327(4) 0.3477(5) 0.24156(18) 0.0334(12) Uani 1 1 d . . . . .
O17 O 0.1677(5) 0.3432(6) 0.1966(2) 0.0471(16) Uani 1 1 d . . . . .
O18 O -0.0015(4) 0.2183(5) 0.33187(17) 0.0360(14) Uani 1 1 d . . . . .
O19 O 0.0621(3) 0.3246(4) 0.39064(17) 0.0257(11) Uani 1 1 d . . . . .
Dy Dy 0.75730(2) 0.60938(3) 0.59989(2) 0.02400(12) Uani 1 1 d . . . . .
Zn1 Zn 0.34556(5) 0.52887(6) 0.51080(2) 0.01322(17) Uani 1 1 d . . . . .
Zn2 Zn 0.45993(5) 0.57835(7) 0.41051(2) 0.01534(17) Uani 1 1 d . . . . .
Zn3 Zn 0.30877(7) 0.14617(7) 0.34240(3) 0.0258(2) Uani 1 1 d . . . . .
Zn4 Zn 0.10569(6) 0.25696(7) 0.28912(3) 0.02223(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O1 1.390(9) . ?
C2 C3 1.368(9) . ?
C2 C7 1.420(9) . ?
C2 O1 1.382(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.408(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.427(9) . ?
C6 C7 1.408(10) . ?
C6 C8 1.444(10) . ?
C7 O2 1.314(8) . ?
C8 H8 0.9300 . ?
C8 N1 1.280(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.534(10) . ?
C9 N1 1.461(8) . ?
C10 H10 0.9800 . ?
C10 C11 1.532(9) . ?
C10 O3 1.417(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 N2 1.452(9) . ?
C12 C13 1.497(10) . ?
C12 N2 1.332(9) . ?
C12 O4 1.255(8) . ?
C13 C14 1.418(11) . ?
C13 C18 1.401(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.362(12) . ?
C17 C18 1.417(11) . ?
C17 O6 1.400(9) . ?
C18 O5 1.324(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 O6 1.433(10) . ?
C20 C21 1.511(10) . ?
C20 O7 1.260(9) . ?
C20 O8 1.263(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.494(11) . ?
C22 O18 1.267(9) . ?
C22 O19 1.240(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.499(11) . ?
C25 O16 1.257(10) . ?
C25 O17 1.253(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C27 1.501(11) . ?
C27 O12 1.283(10) . ?
C27 O13 1.229(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C29 1.510(11) . ?
C29 O14 1.253(10) . ?
C29 O15 1.237(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C31 1.504(9) . ?
C31 O9 1.278(8) . ?
C31 O10 1.242(8) . ?
N1 Zn2 2.041(6) 3_666 ?
N2 H2 0.8600 . ?
O20 H20 0.8868 . ?
O20 Dy 2.527(4) 3_666 ?
O20 Zn3 2.030(5) . ?
O20 Zn4 1.947(4) . ?
O1 Dy 2.715(5) . ?
O2 Dy 2.415(5) . ?
O2 Zn2 2.041(4) 3_666 ?
O3 Zn1 1.941(4) . ?
O3 Zn2 2.056(4) 3_666 ?
O4 Dy 2.444(5) 3_666 ?
O5 Dy 2.433(5) 3_666 ?
O5 Zn3 2.032(5) . ?
O6 Zn3 2.203(6) . ?
O7 Zn2 2.036(5) . ?
O8 Zn1 2.017(5) . ?
O9 Zn1 1.958(4) . ?
O10 Dy 2.438(5) 3_666 ?
O11 H11 0.9799 . ?
O11 Dy 2.531(4) 3_666 ?
O11 Zn1 1.950(4) . ?
O11 Zn2 2.014(4) . ?
O12 Zn3 1.964(6) . ?
O13 Dy 2.632(5) 3_666 ?
O14 Zn3 1.979(5) . ?
O15 Zn4 1.994(5) . ?
O16 Zn4 1.933(5) . ?
O18 Zn4 1.949(5) . ?
O19 Dy 2.440(4) 3_666 ?
Dy O20 2.527(4) 3_666 ?
Dy O4 2.444(5) 3_666 ?
Dy O5 2.433(5) 3_666 ?
Dy O10 2.437(5) 3_666 ?
Dy O11 2.531(4) 3_666 ?
Dy O13 2.632(5) 3_666 ?
Dy O19 2.440(4) 3_666 ?
Dy Zn2 3.5472(8) 3_666 ?
Dy Zn3 3.4447(9) 3_666 ?
Zn2 N1 2.041(6) 3_666 ?
Zn2 O2 2.041(4) 3_666 ?
Zn2 O3 2.056(4) 3_666 ?
Zn2 Dy 3.5472(8) 3_666 ?
Zn3 Dy 3.4446(9) 3_666 ?

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 122.8(7) . . ?
C3 C2 O1 123.9(6) . . ?
O1 C2 C7 113.2(5) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(7) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(7) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(7) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C8 118.3(6) . . ?
C7 C6 C5 118.9(6) . . ?
C7 C6 C8 122.7(6) . . ?
C6 C7 C2 117.8(6) . . ?
O2 C7 C2 117.9(6) . . ?
O2 C7 C6 124.3(6) . . ?
C6 C8 H8 117.1 . . ?
N1 C8 C6 125.7(6) . . ?
N1 C8 H8 117.1 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
N1 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
N1 C9 C10 109.5(6) . . ?
C9 C10 H10 107.9 . . ?
C11 C10 C9 110.2(6) . . ?
C11 C10 H10 107.9 . . ?
O3 C10 C9 109.6(5) . . ?
O3 C10 H10 107.9 . . ?
O3 C10 C11 113.2(5) . . ?
C10 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
N2 C11 C10 115.8(6) . . ?
N2 C11 H11A 108.3 . . ?
N2 C11 H11B 108.3 . . ?
N2 C12 C13 118.3(6) . . ?
O4 C12 C13 121.9(6) . . ?
O4 C12 N2 119.8(6) . . ?
C14 C13 C12 120.5(7) . . ?
C18 C13 C12 121.7(6) . . ?
C18 C13 C14 117.7(7) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(8) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(8) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.3(8) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 C18 123.5(7) . . ?
C16 C17 O6 123.7(7) . . ?
O6 C17 C18 112.8(7) . . ?
C13 C18 C17 117.7(7) . . ?
O5 C18 C13 124.4(7) . . ?
O5 C18 C17 117.9(6) . . ?
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 . . ?
O7 C20 C21 118.2(7) . . ?
O7 C20 O8 124.7(6) . . ?
O8 C20 C21 117.1(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 . . ?
O18 C22 C23 116.6(7) . . ?
O19 C22 C23 118.7(7) . . ?
O19 C22 O18 124.6(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 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
O16 C25 C24 116.7(8) . . ?
O17 C25 C24 119.2(8) . . ?
O17 C25 O16 124.1(7) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
O12 C27 C26 116.8(7) . . ?
O13 C27 C26 119.1(8) . . ?
O13 C27 O12 124.1(7) . . ?
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 . . ?
O14 C29 C28 116.9(7) . . ?
O15 C29 C28 117.0(7) . . ?
O15 C29 O14 126.1(7) . . ?
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 . . ?
O9 C31 C30 117.3(6) . . ?
O10 C31 C30 118.3(6) . . ?
O10 C31 O9 124.4(6) . . ?
C8 N1 C9 120.5(6) . . ?
C8 N1 Zn2 129.8(5) . 3_666 ?
C9 N1 Zn2 109.3(4) . 3_666 ?
C11 N2 H2 118.3 . . ?
C12 N2 C11 123.4(6) . . ?
C12 N2 H2 118.3 . . ?
Dy O20 H20 33.4 3_666 . ?
Zn3 O20 H20 130.2 . . ?
Zn3 O20 Dy 97.62(17) . 3_666 ?
Zn4 O20 H20 107.5 . . ?
Zn4 O20 Dy 120.1(2) . 3_666 ?
Zn4 O20 Zn3 108.0(2) . . ?
C1 O1 Dy 128.4(5) . . ?
C2 O1 C1 117.4(6) . . ?
C2 O1 Dy 113.0(4) . . ?
C7 O2 Dy 122.9(4) . . ?
C7 O2 Zn2 129.8(4) . 3_666 ?
Zn2 O2 Dy 105.19(18) 3_666 . ?
C10 O3 Zn1 121.1(4) . . ?
C10 O3 Zn2 113.3(4) . 3_666 ?
Zn1 O3 Zn2 122.4(2) . 3_666 ?
C12 O4 Dy 142.0(4) . 3_666 ?
C18 O5 Dy 138.5(4) . 3_666 ?
C18 O5 Zn3 120.2(4) . . ?
Zn3 O5 Dy 100.6(2) . 3_666 ?
C17 O6 C19 117.0(7) . . ?
C17 O6 Zn3 113.9(4) . . ?
C19 O6 Zn3 128.1(6) . . ?
C20 O7 Zn2 123.9(4) . . ?
C20 O8 Zn1 125.7(4) . . ?
C31 O9 Zn1 118.6(4) . . ?
C31 O10 Dy 148.3(5) . 3_666 ?
Dy O11 H11 108.5 3_666 . ?
Zn1 O11 H11 108.5 . . ?
Zn1 O11 Dy 112.93(17) . 3_666 ?
Zn1 O11 Zn2 116.1(2) . . ?
Zn2 O11 H11 108.5 . . ?
Zn2 O11 Dy 102.01(16) . 3_666 ?
C27 O12 Zn3 114.2(5) . . ?
C27 O13 Dy 146.9(5) . 3_666 ?
C29 O14 Zn3 128.7(5) . . ?
C29 O15 Zn4 129.5(5) . . ?
C25 O16 Zn4 119.8(5) . . ?
C22 O18 Zn4 123.7(5) . . ?
C22 O19 Dy 149.1(5) . 3_666 ?
O20 Dy O1 70.18(14) 3_666 . ?
O20 Dy O11 131.97(13) 3_666 3_666 ?
O20 Dy O13 69.22(14) 3_666 3_666 ?
O20 Dy Zn2 109.18(10) 3_666 3_666 ?
O20 Dy Zn3 35.74(10) 3_666 3_666 ?
O1 Dy Zn2 92.76(10) . 3_666 ?
O1 Dy Zn3 105.84(11) . 3_666 ?
O2 Dy O20 88.86(15) . 3_666 ?
O2 Dy O1 60.11(14) . . ?
O2 Dy O4 133.70(15) . 3_666 ?
O2 Dy O5 138.71(16) . 3_666 ?
O2 Dy O10 79.27(17) . 3_666 ?
O2 Dy O11 66.82(14) . 3_666 ?
O2 Dy O13 68.71(17) . 3_666 ?
O2 Dy O19 131.66(16) . 3_666 ?
O2 Dy Zn2 33.74(10) . 3_666 ?
O2 Dy Zn3 108.88(11) . 3_666 ?
O4 Dy O20 134.60(16) 3_666 3_666 ?
O4 Dy O1 138.40(15) 3_666 . ?
O4 Dy O11 70.65(14) 3_666 3_666 ?
O4 Dy O13 107.43(16) 3_666 3_666 ?
O4 Dy Zn2 103.94(11) 3_666 3_666 ?
O4 Dy Zn3 103.60(12) 3_666 3_666 ?
O5 Dy O20 68.02(15) 3_666 3_666 ?
O5 Dy O1 132.35(16) 3_666 . ?
O5 Dy O4 68.37(16) 3_666 3_666 ?
O5 Dy O10 139.49(16) 3_666 3_666 ?
O5 Dy O11 103.15(15) 3_666 3_666 ?
O5 Dy O13 71.15(17) 3_666 3_666 ?
O5 Dy O19 78.02(17) 3_666 3_666 ?
O5 Dy Zn2 121.83(12) 3_666 3_666 ?
O5 Dy Zn3 35.43(11) 3_666 3_666 ?
O10 Dy O20 141.38(15) 3_666 3_666 ?
O10 Dy O1 72.05(15) 3_666 . ?
O10 Dy O4 73.64(17) 3_666 3_666 ?
O10 Dy O11 76.29(14) 3_666 3_666 ?
O10 Dy O13 135.72(17) 3_666 3_666 ?
O10 Dy O19 83.10(17) 3_666 3_666 ?
O10 Dy Zn2 80.28(12) 3_666 3_666 ?
O10 Dy Zn3 169.52(12) 3_666 3_666 ?
O11 Dy O1 121.72(14) 3_666 . ?
O11 Dy O13 63.54(14) 3_666 3_666 ?
O11 Dy Zn2 33.74(9) 3_666 3_666 ?
O11 Dy Zn3 112.67(9) 3_666 3_666 ?
O13 Dy O1 113.45(15) 3_666 . ?
O13 Dy Zn2 56.08(12) 3_666 3_666 ?
O13 Dy Zn3 54.72(12) 3_666 3_666 ?
O19 Dy O20 77.76(15) 3_666 3_666 ?
O19 Dy O1 71.68(16) 3_666 . ?
O19 Dy O4 81.55(16) 3_666 3_666 ?
O19 Dy O11 149.02(15) 3_666 3_666 ?
O19 Dy O13 141.15(17) 3_666 3_666 ?
O19 Dy Zn2 160.13(12) 3_666 3_666 ?
O19 Dy Zn3 86.50(12) 3_666 3_666 ?
Zn3 Dy Zn2 110.18(2) 3_666 3_666 ?
O3 Zn1 O8 104.61(18) . . ?
O3 Zn1 O9 113.45(19) . . ?
O3 Zn1 O11 112.82(18) . . ?
O9 Zn1 O8 100.68(19) . . ?
O11 Zn1 O8 100.92(18) . . ?
O11 Zn1 O9 121.07(18) . . ?
N1 Zn2 O2 86.4(2) 3_666 3_666 ?
N1 Zn2 O3 82.09(19) 3_666 3_666 ?
N1 Zn2 Dy 121.93(16) 3_666 3_666 ?
O2 Zn2 O3 157.80(19) 3_666 3_666 ?
O2 Zn2 Dy 41.07(13) 3_666 3_666 ?
O3 Zn2 Dy 135.14(13) 3_666 3_666 ?
O7 Zn2 N1 100.0(2) . 3_666 ?
O7 Zn2 O2 105.0(2) . 3_666 ?
O7 Zn2 O3 95.74(19) . 3_666 ?
O7 Zn2 Dy 113.79(16) . 3_666 ?
O11 Zn2 N1 159.7(2) . 3_666 ?
O11 Zn2 O2 84.44(17) . 3_666 ?
O11 Zn2 O3 100.02(16) . 3_666 ?
O11 Zn2 O7 99.87(19) . . ?
O11 Zn2 Dy 44.26(11) . 3_666 ?
O20 Zn3 O5 86.22(19) . . ?
O20 Zn3 O6 141.0(2) . . ?
O20 Zn3 Dy 46.64(12) . 3_666 ?
O5 Zn3 O6 75.0(2) . . ?
O5 Zn3 Dy 43.98(14) . 3_666 ?
O6 Zn3 Dy 118.07(14) . 3_666 ?
O12 Zn3 O20 111.4(2) . . ?
O12 Zn3 O5 102.4(2) . . ?
O12 Zn3 O6 105.9(2) . . ?
O12 Zn3 O14 101.7(2) . . ?
O12 Zn3 Dy 97.79(17) . 3_666 ?
O14 Zn3 O20 98.5(2) . . ?
O14 Zn3 O5 151.7(2) . . ?
O14 Zn3 O6 84.3(2) . . ?
O14 Zn3 Dy 144.72(16) . 3_666 ?
O20 Zn4 O15 104.9(2) . . ?
O20 Zn4 O18 112.2(2) . . ?
O16 Zn4 O20 126.2(2) . . ?
O16 Zn4 O15 104.2(2) . . ?
O16 Zn4 O18 104.3(2) . . ?
O18 Zn4 O15 102.3(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sxq_l5nitb_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2017762'
loop_
_audit_author_name
_audit_author_address
'Xue-Qin Song' 'Lanzhou Jiaotong University'
_audit_update_record             
;
2020-07-19 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_audit_creation_date             2019-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H60 N4 Ni3 O26 Tb2, 2(C2 H3 N), H2 O'
_chemical_formula_sum            'C54 H68 N6 Ni3 O27 Tb2'
_chemical_formula_weight         1727.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3623(4)
_cell_length_b                   15.8821(6)
_cell_length_c                   20.2160(6)
_cell_angle_alpha                99.724(3)
_cell_angle_beta                 93.835(3)
_cell_angle_gamma                102.377(3)
_cell_volume                     3492.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7902
_cell_measurement_temperature    173(10)
_cell_measurement_theta_max      69.7320
_cell_measurement_theta_min      9.3850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.330
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22868
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.283
_diffrn_reflns_theta_min         3.979
_diffrn_ambient_temperature      173(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10407
_reflns_number_total             12520
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         12520
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1041
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H5 of C5, H4 of C4, H3 of C3, H10 of C10, H12 of C12,
  H14 of C14, H15 of C15, H16 of C16, H22 of C22, H23 of C23, H24 of C24, H27
  of C27, H29 of C29, H33 of C33, H34 of C34, H35 of C35, H26 of O26, H25 of
  O25, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H4B of C54, H9 of O9, All O(H,H) groups
2. Restrained distances
 O9-H9
 0.85 with sigma of 0.01
 C29-H9
 1.915012 with sigma of 0.02
 Ni3-H9
 2.828925 with sigma of 0.02
3.a Riding coordinates:
 O25(H25)
3.b Free rotating group:
 O27(H27A,H27B)
3.c Ternary CH refined with riding coordinates:
 C10(H10), C29(H29), O26(H26)
3.d Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C28(H28A,H28B), C30(H30A,H30B)
3.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C12(H12), C14(H14), C15(H15), C16(H16), C22(H22),
 C23(H23), C24(H24), C27(H27), C33(H33), C34(H34), C35(H35), N1(H1), N4(H4A)
3.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,
 H45B,H45C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.73352(2) 0.04738(2) 0.28815(2) 0.02079(7) Uani 1 1 d . . . . .
Tb2 Tb 0.98957(2) 0.40443(2) 0.17685(2) 0.02150(7) Uani 1 1 d . . . . .
Ni1 Ni 0.85579(7) 0.22169(5) 0.06610(3) 0.02054(15) Uani 1 1 d . . . . .
Ni2 Ni 0.79188(6) 0.24778(5) 0.23752(3) 0.01921(15) Uani 1 1 d . . . . .
Ni3 Ni 0.91315(7) 0.21484(5) 0.39686(4) 0.02151(16) Uani 1 1 d D . . . .
C1 C 0.5589(6) -0.1404(4) 0.3428(3) 0.0528(17) Uani 1 1 d . . . . .
H1A H 0.6095 -0.1080 0.3829 0.079 Uiso 1 1 calc GR . . . .
H1B H 0.5713 -0.1990 0.3335 0.079 Uiso 1 1 calc GR . . . .
H1C H 0.4754 -0.1426 0.3494 0.079 Uiso 1 1 calc GR . . . .
C2 C 0.5341(4) -0.1425(3) 0.2239(2) 0.0262(9) Uani 1 1 d . . . . .
C3 C 0.4361(4) -0.2120(3) 0.2131(3) 0.0315(10) Uani 1 1 d . . . . .
H3 H 0.4021 -0.2335 0.2492 0.038 Uiso 1 1 calc R . . . .
C4 C 0.3871(5) -0.2506(3) 0.1462(3) 0.0346(11) Uani 1 1 d . . . . .
H4 H 0.3214 -0.2987 0.1380 0.042 Uiso 1 1 calc R . . . .
C5 C 0.4361(4) -0.2173(3) 0.0931(3) 0.0296(10) Uani 1 1 d . . . . .
H5 H 0.4015 -0.2422 0.0493 0.035 Uiso 1 1 calc R . . . .
C6 C 0.5381(4) -0.1462(3) 0.1039(2) 0.0223(9) Uani 1 1 d . . . . .
C7 C 0.5913(4) -0.1096(3) 0.1707(2) 0.0214(8) Uani 1 1 d . . . . .
C8 C 0.5852(4) -0.1140(3) 0.0436(2) 0.0233(9) Uani 1 1 d . . . . .
C9 C 0.7519(4) -0.0147(3) 0.0031(2) 0.0241(9) Uani 1 1 d . . . . .
H9A H 0.7463 -0.0617 -0.0353 0.029 Uiso 1 1 calc R . . . .
H9B H 0.8369 0.0067 0.0201 0.029 Uiso 1 1 calc R . . . .
C10 C 0.7063(4) 0.0600(3) -0.0213(2) 0.0238(9) Uani 1 1 d . . . . .
H10 H 0.6270 0.0362 -0.0476 0.029 Uiso 1 1 calc R . . . .
C11 C 0.7950(4) 0.1043(3) -0.0651(2) 0.0273(9) Uani 1 1 d . . . . .
H11A H 0.8220 0.0602 -0.0958 0.033 Uiso 1 1 calc R . . . .
H11B H 0.7552 0.1376 -0.0917 0.033 Uiso 1 1 calc R . . . .
C12 C 1.0027(4) 0.1800(3) -0.0439(2) 0.0259(9) Uani 1 1 d . . . . .
H12 H 1.0098 0.1491 -0.0862 0.031 Uiso 1 1 calc R . . . .
C13 C 1.1109(4) 0.2431(3) -0.0092(2) 0.0264(9) Uani 1 1 d . . . . .
C14 C 1.2181(5) 0.2506(3) -0.0420(3) 0.0315(10) Uani 1 1 d . . . . .
H14 H 1.2171 0.2142 -0.0833 0.038 Uiso 1 1 calc R . . . .
C15 C 1.3225(5) 0.3097(4) -0.0146(3) 0.0372(12) Uani 1 1 d . . . . .
H15 H 1.3920 0.3121 -0.0367 0.045 Uiso 1 1 calc R . . . .
C16 C 1.3258(4) 0.3669(3) 0.0466(3) 0.0316(10) Uani 1 1 d . . . . .
H16 H 1.3970 0.4075 0.0650 0.038 Uiso 1 1 calc R . . . .
C17 C 1.2221(4) 0.3626(3) 0.0795(2) 0.0241(9) Uani 1 1 d . . . . .
C18 C 1.1134(4) 0.2999(3) 0.0533(2) 0.0238(9) Uani 1 1 d . . . . .
C19 C 1.3203(5) 0.4766(4) 0.1721(3) 0.0380(12) Uani 1 1 d . . . . .
H19A H 1.3495 0.5190 0.1449 0.057 Uiso 1 1 calc GR . . . .
H19B H 1.3803 0.4438 0.1792 0.057 Uiso 1 1 calc GR . . . .
H19C H 1.3043 0.5062 0.2149 0.057 Uiso 1 1 calc GR . . . .
C20 C 0.8366(5) -0.1605(4) 0.2676(3) 0.0402(12) Uani 1 1 d . . . . .
H20A H 0.8045 -0.2004 0.2962 0.060 Uiso 1 1 calc GR . . . .
H20B H 0.9110 -0.1727 0.2531 0.060 Uiso 1 1 calc GR . . . .
H20C H 0.7792 -0.1676 0.2289 0.060 Uiso 1 1 calc GR . . . .
C21 C 0.9531(4) -0.0485(3) 0.3561(2) 0.0245(9) Uani 1 1 d . . . . .
C22 C 1.0169(4) -0.1055(3) 0.3781(2) 0.0270(9) Uani 1 1 d . . . . .
H22 H 0.9988 -0.1645 0.3576 0.032 Uiso 1 1 calc R . . . .
C23 C 1.1089(4) -0.0731(3) 0.4316(2) 0.0304(10) Uani 1 1 d . . . . .
H23 H 1.1527 -0.1106 0.4470 0.036 Uiso 1 1 calc R . . . .
C24 C 1.1346(4) 0.0141(3) 0.4615(2) 0.0263(9) Uani 1 1 d . . . . .
H24 H 1.1967 0.0349 0.4966 0.032 Uiso 1 1 calc R . . . .
C25 C 1.0693(4) 0.0730(3) 0.4405(2) 0.0257(9) Uani 1 1 d . . . . .
C26 C 0.9774(4) 0.0412(3) 0.3859(2) 0.0232(9) Uani 1 1 d . . . . .
C27 C 1.0956(4) 0.1609(3) 0.4809(2) 0.0259(9) Uani 1 1 d . . . . .
H27 H 1.1583 0.1750 0.5157 0.031 Uiso 1 1 calc R . . . .
C28 C 1.0649(4) 0.3020(3) 0.5228(2) 0.0274(10) Uani 1 1 d . . . . .
H28A H 1.1460 0.3128 0.5457 0.033 Uiso 1 1 calc R . . . .
H28B H 1.0076 0.2973 0.5562 0.033 Uiso 1 1 calc R . . . .
C29 C 1.0534(4) 0.3775(3) 0.4865(2) 0.0265(9) Uani 1 1 d D . . . .
H29 H 1.0486 0.4291 0.5196 0.032 Uiso 1 1 calc R . . . .
C30 C 1.1641(4) 0.3998(3) 0.4481(2) 0.0288(10) Uani 1 1 d . . . . .
H30A H 1.2346 0.4262 0.4805 0.035 Uiso 1 1 calc R . . . .
H30B H 1.1777 0.3457 0.4229 0.035 Uiso 1 1 calc R . . . .
C31 C 1.1786(4) 0.5458(3) 0.4204(2) 0.0269(10) Uani 1 1 d . . . . .
C32 C 1.1718(4) 0.5982(3) 0.3665(2) 0.0268(9) Uani 1 1 d . . . . .
C33 C 1.2025(4) 0.6900(3) 0.3857(2) 0.0294(10) Uani 1 1 d . . . . .
H33 H 1.2285 0.7154 0.4307 0.035 Uiso 1 1 calc R . . . .
C34 C 1.1948(5) 0.7431(3) 0.3394(3) 0.0334(11) Uani 1 1 d . . . . .
H34 H 1.2196 0.8037 0.3528 0.040 Uiso 1 1 calc R . . . .
C35 C 1.1498(4) 0.7066(3) 0.2719(3) 0.0298(10) Uani 1 1 d . . . . .
H35 H 1.1409 0.7424 0.2409 0.036 Uiso 1 1 calc R . . . .
C36 C 1.1191(4) 0.6166(3) 0.2527(2) 0.0258(9) Uani 1 1 d . . . . .
C37 C 1.1346(4) 0.5597(3) 0.2971(2) 0.0249(9) Uani 1 1 d . . . . .
C38 C 1.0311(5) 0.6266(4) 0.1433(3) 0.0399(12) Uani 1 1 d . . . . .
H38A H 0.9932 0.5898 0.1013 0.060 Uiso 1 1 calc GR . . . .
H38B H 1.0988 0.6697 0.1349 0.060 Uiso 1 1 calc GR . . . .
H38C H 0.9735 0.6554 0.1645 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.5883(6) 0.1180(4) 0.4946(3) 0.0470(15) Uani 1 1 d . . . . .
H39A H 0.5097 0.0886 0.4718 0.071 Uiso 1 1 calc GR . . . .
H39B H 0.5864 0.1764 0.5161 0.071 Uiso 1 1 calc GR . . . .
H39C H 0.6101 0.0861 0.5280 0.071 Uiso 1 1 calc GR . . . .
C40 C 0.6805(4) 0.1227(3) 0.4442(2) 0.0255(9) Uani 1 1 d . . . . .
C41 C 0.5346(4) 0.1358(3) 0.2143(2) 0.0267(10) Uani 1 1 d . . . . .
C42 C 0.4076(5) 0.1223(4) 0.1811(3) 0.0405(12) Uani 1 1 d . . . . .
H42A H 0.3641 0.0632 0.1802 0.061 Uiso 1 1 calc GR . . . .
H42B H 0.4106 0.1328 0.1358 0.061 Uiso 1 1 calc GR . . . .
H42C H 0.3671 0.1624 0.2062 0.061 Uiso 1 1 calc GR . . . .
C43 C 1.1814(5) 0.2762(4) 0.2516(3) 0.0401(13) Uani 1 1 d . . . . .
H43A H 1.2279 0.3358 0.2613 0.060 Uiso 1 1 calc GR . . . .
H43B H 1.1666 0.2562 0.2037 0.060 Uiso 1 1 calc GR . . . .
H43C H 1.2257 0.2397 0.2712 0.060 Uiso 1 1 calc GR . . . .
C44 C 1.0624(4) 0.2714(3) 0.2811(2) 0.0229(9) Uani 1 1 d . . . . .
C45 C 0.7831(7) 0.5110(4) 0.3431(3) 0.0559(17) Uani 1 1 d . . . . .
H45A H 0.7199 0.5377 0.3289 0.084 Uiso 1 1 calc GR . . . .
H45B H 0.8576 0.5547 0.3548 0.084 Uiso 1 1 calc GR . . . .
H45C H 0.7619 0.4853 0.3817 0.084 Uiso 1 1 calc GR . . . .
C46 C 0.7985(4) 0.4401(3) 0.2860(2) 0.0278(10) Uani 1 1 d . . . . .
C47 C 0.8308(5) 0.3955(3) 0.0311(2) 0.0297(10) Uani 1 1 d . . . . .
C48 C 0.7790(7) 0.4493(4) -0.0133(3) 0.0558(18) Uani 1 1 d . . . . .
H48A H 0.8239 0.4531 -0.0517 0.084 Uiso 1 1 calc GR . . . .
H48B H 0.7846 0.5071 0.0119 0.084 Uiso 1 1 calc GR . . . .
H48C H 0.6955 0.4217 -0.0284 0.084 Uiso 1 1 calc GR . . . .
C49 C 0.9108(4) 0.1054(3) 0.1675(2) 0.0203(8) Uani 1 1 d . . . . .
C50 C 0.9861(5) 0.0437(4) 0.1856(3) 0.0358(12) Uani 1 1 d . . . . .
H50A H 0.9377 -0.0154 0.1756 0.054 Uiso 1 1 calc GR . . . .
H50B H 1.0140 0.0592 0.2329 0.054 Uiso 1 1 calc GR . . . .
H50C H 1.0545 0.0477 0.1599 0.054 Uiso 1 1 calc GR . . . .
C51 C 0.3177(9) 1.0106(8) 0.3215(5) 0.096(3) Uani 1 1 d . . . . .
H51A H 0.3956 1.0225 0.3049 0.144 Uiso 1 1 calc GR . . . .
H51B H 0.3229 0.9839 0.3604 0.144 Uiso 1 1 calc GR . . . .
H51C H 0.2923 1.0646 0.3336 0.144 Uiso 1 1 calc GR . . . .
C52 C 0.2301(7) 0.9516(6) 0.2692(4) 0.0583(19) Uani 1 1 d . . . . .
C53 C 0.6656(8) 0.5393(6) 0.1441(5) 0.074(2) Uani 1 1 d . . . . .
H53A H 0.6434 0.5599 0.1041 0.110 Uiso 1 1 calc GR . . . .
H53B H 0.6231 0.4793 0.1407 0.110 Uiso 1 1 calc GR . . . .
H53C H 0.7513 0.5431 0.1487 0.110 Uiso 1 1 calc GR . . . .
C54 C 0.6350(9) 0.5906(6) 0.2003(5) 0.078(2) Uani 1 1 d . . . . .
H4B H 0.624(10) 0.139(7) 0.040(5) 0.117 Uiso 1 1 d R . . . .
N1 N 0.6870(4) -0.0508(2) 0.05553(18) 0.0248(8) Uani 1 1 d . . . . .
H1 H 0.7160 -0.0300 0.0969 0.030 Uiso 1 1 calc R . . . .
N2 N 0.8996(3) 0.1631(2) -0.02184(18) 0.0229(7) Uani 1 1 d . . . . .
N3 N 1.0398(3) 0.2202(3) 0.47255(18) 0.0237(8) Uani 1 1 d . . . . .
N4 N 1.1538(4) 0.4592(3) 0.4014(2) 0.0302(9) Uani 1 1 d . . . . .
H4A H 1.1305 0.4370 0.3596 0.036 Uiso 1 1 calc R . . . .
N5 N 0.1597(7) 0.9071(5) 0.2286(4) 0.0688(19) Uani 1 1 d . . . . .
N6 N 0.6069(12) 0.6324(8) 0.2475(6) 0.140(4) Uani 1 1 d . . . . .
O1 O 0.5889(3) -0.0983(2) 0.28766(16) 0.0306(7) Uani 1 1 d . . . . .
O2 O 0.6899(3) -0.0469(2) 0.18601(15) 0.0254(6) Uani 1 1 d . . . . .
O3 O 0.5336(3) -0.1442(2) -0.01478(16) 0.0287(7) Uani 1 1 d . . . . .
O4 O 0.6948(3) 0.1244(2) 0.03641(15) 0.0231(6) Uani 1 1 d . . . . .
O5 O 1.0220(3) 0.2995(2) 0.08955(15) 0.0259(7) Uani 1 1 d . . . . .
O6 O 1.2097(3) 0.4173(2) 0.13805(17) 0.0289(7) Uani 1 1 d . . . . .
O7 O 0.8593(3) -0.0723(2) 0.30433(16) 0.0280(7) Uani 1 1 d . . . . .
O8 O 0.9096(3) 0.0886(2) 0.36124(15) 0.0252(6) Uani 1 1 d . . . . .
O9 O 0.9443(3) 0.3503(2) 0.43920(16) 0.0258(6) Uani 1 1 d D . . . .
H9 H 0.897(2) 0.3843(18) 0.452(2) 0.039 Uiso 1 1 d DR . . . .
O10 O 1.2084(3) 0.5826(2) 0.48094(16) 0.0315(7) Uani 1 1 d . . . . .
O11 O 1.1115(3) 0.4745(2) 0.27380(15) 0.0261(7) Uani 1 1 d . . . . .
O12 O 1.0725(3) 0.5735(2) 0.18701(17) 0.0302(7) Uani 1 1 d . . . . .
O13 O 0.6559(3) 0.0622(2) 0.39161(16) 0.0319(7) Uani 1 1 d . . . . .
O14 O 0.7729(3) 0.1845(2) 0.45783(15) 0.0267(7) Uani 1 1 d . . . . .
O15 O 0.5577(3) 0.0798(2) 0.24611(17) 0.0286(7) Uani 1 1 d . . . . .
O16 O 0.6082(3) 0.2051(2) 0.20792(17) 0.0295(7) Uani 1 1 d . . . . .
O17 O 1.0487(3) 0.2413(2) 0.33327(15) 0.0259(7) Uani 1 1 d . . . . .
O18 O 0.9814(3) 0.2991(2) 0.24872(15) 0.0232(6) Uani 1 1 d . . . . .
O19 O 0.7999(3) 0.3137(2) 0.01471(15) 0.0277(7) Uani 1 1 d . . . . .
O20 O 0.9001(3) 0.4391(2) 0.08354(16) 0.0319(7) Uani 1 1 d . . . . .
O21 O 0.7553(3) 0.3618(2) 0.28942(17) 0.0313(7) Uani 1 1 d . . . . .
O22 O 0.8558(3) 0.4652(2) 0.23897(17) 0.0320(7) Uani 1 1 d . . . . .
O23 O 0.9255(3) 0.1339(2) 0.11481(15) 0.0254(6) Uani 1 1 d . . . . .
O24 O 0.8357(3) 0.1240(2) 0.20925(15) 0.0219(6) Uani 1 1 d . . . . .
O25 O 0.7780(3) 0.20103(19) 0.32367(14) 0.0210(6) Uani 1 1 d . . . . .
H25 H 0.7517 0.2465 0.3486 0.025 Uiso 1 1 d R . . . .
O26 O 0.8136(3) 0.29107(19) 0.15073(14) 0.0192(6) Uani 1 1 d . . . . .
H26 H 0.7448 0.3159 0.1391 0.023 Uiso 1 1 calc R . . . .
O27 O 0.5654(4) 0.3124(3) 0.1171(2) 0.0466(10) Uani 1 1 d . . . . .
H27A H 0.5499 0.2873 0.1503 0.070 Uiso 1 1 d G . . . .
H27B H 0.5389 0.2761 0.0805 0.070 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Ni2 3.4503(8) . ?
Tb1 Ni3 3.3417(8) . ?
Tb1 O1 2.533(3) . ?
Tb1 O2 2.292(3) . ?
Tb1 O7 2.659(3) . ?
Tb1 O8 2.309(3) . ?
Tb1 O13 2.319(3) . ?
Tb1 O15 2.311(3) . ?
Tb1 O24 2.381(3) . ?
Tb1 O25 2.357(3) . ?
Tb2 Ni1 3.3474(8) . ?
Tb2 Ni2 3.4268(8) . ?
Tb2 O5 2.321(3) . ?
Tb2 O6 2.648(3) . ?
Tb2 O11 2.289(3) . ?
Tb2 O12 2.616(3) . ?
Tb2 O18 2.386(3) . ?
Tb2 O20 2.286(3) . ?
Tb2 O22 2.300(3) . ?
Tb2 O26 2.348(3) . ?
Ni1 N2 2.008(4) . ?
Ni1 O4 2.103(3) . ?
Ni1 O5 2.000(3) . ?
Ni1 O19 2.108(3) . ?
Ni1 O23 2.091(3) . ?
Ni1 O26 2.018(3) . ?
Ni2 O16 2.065(3) . ?
Ni2 O18 2.115(3) . ?
Ni2 O21 2.071(3) . ?
Ni2 O24 2.125(3) . ?
Ni2 O25 2.008(3) . ?
Ni2 O26 2.001(3) . ?
Ni3 N3 2.007(4) . ?
Ni3 O8 2.004(3) . ?
Ni3 O9 2.121(3) . ?
Ni3 O14 2.104(3) . ?
Ni3 O17 2.091(3) . ?
Ni3 O25 2.010(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O1 1.417(6) . ?
C2 C3 1.366(7) . ?
C2 C7 1.411(6) . ?
C2 O1 1.393(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.409(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(6) . ?
C6 C7 1.416(6) . ?
C6 C8 1.488(6) . ?
C7 O2 1.310(6) . ?
C8 N1 1.337(6) . ?
C8 O3 1.250(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.531(6) . ?
C9 N1 1.457(6) . ?
C10 H10 0.9800 . ?
C10 C11 1.524(6) . ?
C10 O4 1.448(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 N2 1.469(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.458(7) . ?
C12 N2 1.272(6) . ?
C13 C14 1.418(6) . ?
C13 C18 1.418(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.362(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.398(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(7) . ?
C17 C18 1.415(7) . ?
C17 O6 1.380(6) . ?
C18 O5 1.310(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 O6 1.448(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 O7 1.432(6) . ?
C21 C22 1.384(6) . ?
C21 C26 1.410(6) . ?
C21 O7 1.386(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.400(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.412(6) . ?
C25 C26 1.412(6) . ?
C25 C27 1.452(7) . ?
C26 O8 1.317(5) . ?
C27 H27 0.9300 . ?
C27 N3 1.269(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.531(6) . ?
C28 N3 1.468(5) . ?
C29 H29 0.9800 . ?
C29 C30 1.531(7) . ?
C29 O9 1.453(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 N4 1.458(6) . ?
C31 C32 1.486(7) . ?
C31 N4 1.327(6) . ?
C31 O10 1.254(6) . ?
C32 C33 1.405(7) . ?
C32 C37 1.428(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.404(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(7) . ?
C36 C37 1.406(7) . ?
C36 O12 1.399(6) . ?
C37 O11 1.318(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 O12 1.443(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C40 1.508(7) . ?
C40 O13 1.277(6) . ?
C40 O14 1.253(6) . ?
C41 C42 1.506(7) . ?
C41 O15 1.243(6) . ?
C41 O16 1.263(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C44 1.506(6) . ?
C44 O17 1.235(5) . ?
C44 O18 1.288(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C46 1.518(6) . ?
C46 O21 1.251(6) . ?
C46 O22 1.259(6) . ?
C47 C48 1.513(7) . ?
C47 O19 1.250(6) . ?
C47 O20 1.276(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.506(6) . ?
C49 O23 1.233(5) . ?
C49 O24 1.284(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 C52 1.453(14) . ?
C52 N5 1.135(11) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C54 1.392(12) . ?
C54 N6 1.172(14) . ?
N1 H1 0.8600 . ?
N4 H4A 0.8600 . ?
O4 H4B 0.88(10) . ?
O9 H9 0.863(9) . ?
O25 H25 0.9244 . ?
O26 H26 0.9800 . ?
O27 H27A 0.8478 . ?
O27 H27B 0.8501 . ?

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
Ni3 Tb1 Ni2 63.640(18) . . ?
O1 Tb1 Ni2 149.15(8) . . ?
O1 Tb1 Ni3 139.91(7) . . ?
O1 Tb1 O7 70.50(11) . . ?
O2 Tb1 Ni2 101.08(8) . . ?
O2 Tb1 Ni3 151.89(8) . . ?
O2 Tb1 O1 64.61(11) . . ?
O2 Tb1 O7 77.24(11) . . ?
O2 Tb1 O8 129.74(11) . . ?
O2 Tb1 O13 137.77(11) . . ?
O2 Tb1 O15 78.59(12) . . ?
O2 Tb1 O24 73.74(11) . . ?
O2 Tb1 O25 135.28(11) . . ?
O7 Tb1 Ni2 135.65(7) . . ?
O7 Tb1 Ni3 97.10(7) . . ?
O8 Tb1 Ni2 91.24(8) . . ?
O8 Tb1 Ni3 36.01(8) . . ?
O8 Tb1 O1 119.17(11) . . ?
O8 Tb1 O7 61.10(10) . . ?
O8 Tb1 O13 79.03(12) . . ?
O8 Tb1 O15 149.14(11) . . ?
O8 Tb1 O24 89.50(11) . . ?
O8 Tb1 O25 71.62(11) . . ?
O13 Tb1 Ni2 109.29(9) . . ?
O13 Tb1 Ni3 70.08(8) . . ?
O13 Tb1 O1 74.45(11) . . ?
O13 Tb1 O7 99.14(12) . . ?
O13 Tb1 O24 145.01(11) . . ?
O13 Tb1 O25 77.86(11) . . ?
O15 Tb1 Ni2 68.51(8) . . ?
O15 Tb1 Ni3 113.36(9) . . ?
O15 Tb1 O1 81.52(12) . . ?
O15 Tb1 O7 148.85(11) . . ?
O15 Tb1 O13 85.86(12) . . ?
O15 Tb1 O24 87.69(11) . . ?
O15 Tb1 O25 79.00(11) . . ?
O24 Tb1 Ni2 37.38(7) . . ?
O24 Tb1 Ni3 81.19(7) . . ?
O24 Tb1 O1 138.24(10) . . ?
O24 Tb1 O7 103.95(10) . . ?
O25 Tb1 Ni2 34.36(7) . . ?
O25 Tb1 Ni3 36.37(7) . . ?
O25 Tb1 O1 147.06(10) . . ?
O25 Tb1 O7 132.14(10) . . ?
O25 Tb1 O24 67.15(10) . . ?
Ni1 Tb2 Ni2 63.438(17) . . ?
O5 Tb2 Ni1 35.87(8) . . ?
O5 Tb2 Ni2 91.03(8) . . ?
O5 Tb2 O6 60.81(11) . . ?
O5 Tb2 O12 124.08(11) . . ?
O5 Tb2 O18 88.41(11) . . ?
O5 Tb2 O26 71.65(10) . . ?
O6 Tb2 Ni1 96.68(7) . . ?
O6 Tb2 Ni2 134.44(8) . . ?
O11 Tb2 Ni1 151.16(8) . . ?
O11 Tb2 Ni2 100.49(8) . . ?
O11 Tb2 O5 129.77(11) . . ?
O11 Tb2 O6 77.39(11) . . ?
O11 Tb2 O12 64.21(11) . . ?
O11 Tb2 O18 73.68(11) . . ?
O11 Tb2 O22 78.68(12) . . ?
O11 Tb2 O26 134.86(11) . . ?
O12 Tb2 Ni1 142.49(8) . . ?
O12 Tb2 Ni2 144.15(8) . . ?
O12 Tb2 O6 76.40(10) . . ?
O18 Tb2 Ni1 80.24(7) . . ?
O18 Tb2 Ni2 37.56(7) . . ?
O18 Tb2 O6 102.18(10) . . ?
O18 Tb2 O12 137.23(10) . . ?
O20 Tb2 Ni1 69.67(8) . . ?
O20 Tb2 Ni2 110.80(9) . . ?
O20 Tb2 O5 77.04(12) . . ?
O20 Tb2 O6 97.60(12) . . ?
O20 Tb2 O11 138.74(12) . . ?
O20 Tb2 O12 74.74(11) . . ?
O20 Tb2 O18 145.61(11) . . ?
O20 Tb2 O22 88.04(13) . . ?
O20 Tb2 O26 78.51(11) . . ?
O22 Tb2 Ni1 113.35(9) . . ?
O22 Tb2 Ni2 68.81(9) . . ?
O22 Tb2 O5 148.94(12) . . ?
O22 Tb2 O6 149.43(11) . . ?
O22 Tb2 O12 76.21(12) . . ?
O22 Tb2 O18 88.97(11) . . ?
O22 Tb2 O26 78.82(11) . . ?
O26 Tb2 Ni1 36.43(7) . . ?
O26 Tb2 Ni2 34.56(7) . . ?
O26 Tb2 O6 131.75(10) . . ?
O26 Tb2 O12 143.70(10) . . ?
O26 Tb2 O18 67.30(10) . . ?
N2 Ni1 Tb2 133.22(11) . . ?
N2 Ni1 O4 81.29(14) . . ?
N2 Ni1 O19 88.36(14) . . ?
N2 Ni1 O23 89.37(14) . . ?
N2 Ni1 O26 174.56(14) . . ?
O4 Ni1 Tb2 144.83(9) . . ?
O4 Ni1 O19 95.00(13) . . ?
O5 Ni1 Tb2 42.83(8) . . ?
O5 Ni1 N2 92.20(14) . . ?
O5 Ni1 O4 171.13(13) . . ?
O5 Ni1 O19 90.80(14) . . ?
O5 Ni1 O23 85.17(14) . . ?
O5 Ni1 O26 85.70(12) . . ?
O19 Ni1 Tb2 81.63(9) . . ?
O23 Ni1 Tb2 96.97(9) . . ?
O23 Ni1 O4 88.72(13) . . ?
O23 Ni1 O19 175.30(13) . . ?
O26 Ni1 Tb2 43.70(8) . . ?
O26 Ni1 O4 101.30(12) . . ?
O26 Ni1 O19 86.66(12) . . ?
O26 Ni1 O23 95.44(12) . . ?
Tb2 Ni2 Tb1 148.44(2) . . ?
O16 Ni2 Tb1 79.31(10) . . ?
O16 Ni2 Tb2 126.14(10) . . ?
O16 Ni2 O18 168.50(13) . . ?
O16 Ni2 O21 87.41(14) . . ?
O16 Ni2 O24 96.48(13) . . ?
O18 Ni2 Tb1 108.87(9) . . ?
O18 Ni2 Tb2 43.44(8) . . ?
O18 Ni2 O24 85.02(12) . . ?
O21 Ni2 Tb1 125.14(10) . . ?
O21 Ni2 Tb2 78.81(10) . . ?
O21 Ni2 O18 93.97(13) . . ?
O21 Ni2 O24 165.47(13) . . ?
O24 Ni2 Tb1 42.86(8) . . ?
O24 Ni2 Tb2 109.50(8) . . ?
O25 Ni2 Tb1 41.49(8) . . ?
O25 Ni2 Tb2 137.29(9) . . ?
O25 Ni2 O16 92.80(13) . . ?
O25 Ni2 O18 98.67(12) . . ?
O25 Ni2 O21 87.21(13) . . ?
O25 Ni2 O24 78.64(12) . . ?
O26 Ni2 Tb1 136.87(9) . . ?
O26 Ni2 Tb2 41.72(8) . . ?
O26 Ni2 O16 89.38(13) . . ?
O26 Ni2 O18 79.12(12) . . ?
O26 Ni2 O21 95.33(13) . . ?
O26 Ni2 O24 98.71(12) . . ?
O26 Ni2 O25 176.73(12) . . ?
N3 Ni3 Tb1 132.48(11) . . ?
N3 Ni3 O9 81.26(14) . . ?
N3 Ni3 O14 91.62(14) . . ?
N3 Ni3 O17 89.96(14) . . ?
N3 Ni3 O25 175.28(14) . . ?
O8 Ni3 Tb1 42.63(9) . . ?
O8 Ni3 N3 91.57(14) . . ?
O8 Ni3 O9 171.54(13) . . ?
O8 Ni3 O14 93.55(13) . . ?
O8 Ni3 O17 84.92(13) . . ?
O8 Ni3 O25 85.74(12) . . ?
O9 Ni3 Tb1 145.37(9) . . ?
O14 Ni3 Tb1 81.70(9) . . ?
O14 Ni3 O9 91.16(13) . . ?
O17 Ni3 Tb1 96.14(9) . . ?
O17 Ni3 O9 90.55(13) . . ?
O17 Ni3 O14 177.83(13) . . ?
O25 Ni3 Tb1 44.08(8) . . ?
O25 Ni3 O9 101.71(12) . . ?
O25 Ni3 O14 84.69(12) . . ?
O25 Ni3 O17 93.65(12) . . ?
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 122.6(4) . . ?
C3 C2 O1 124.1(4) . . ?
O1 C2 C7 113.4(4) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(5) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 C8 117.8(4) . . ?
C7 C6 C8 123.2(4) . . ?
C2 C7 C6 117.9(4) . . ?
O2 C7 C2 118.2(4) . . ?
O2 C7 C6 123.9(4) . . ?
N1 C8 C6 115.9(4) . . ?
O3 C8 C6 122.4(4) . . ?
O3 C8 N1 121.7(4) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
N1 C9 H9A 108.5 . . ?
N1 C9 H9B 108.5 . . ?
N1 C9 C10 115.0(4) . . ?
C9 C10 H10 109.3 . . ?
C11 C10 C9 110.3(4) . . ?
C11 C10 H10 109.3 . . ?
O4 C10 C9 109.5(3) . . ?
O4 C10 H10 109.3 . . ?
O4 C10 C11 109.0(3) . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N2 C11 C10 109.4(4) . . ?
N2 C11 H11A 109.8 . . ?
N2 C11 H11B 109.8 . . ?
C13 C12 H12 116.8 . . ?
N2 C12 H12 116.8 . . ?
N2 C12 C13 126.4(4) . . ?
C14 C13 C12 117.5(4) . . ?
C18 C13 C12 124.0(4) . . ?
C18 C13 C14 118.4(4) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.7(5) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 121.3(4) . . ?
O6 C17 C16 126.1(4) . . ?
O6 C17 C18 112.6(4) . . ?
C17 C18 C13 118.6(4) . . ?
O5 C18 C13 125.0(4) . . ?
O5 C18 C17 116.4(4) . . ?
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 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C20 H20A 109.5 . . ?
O7 C20 H20B 109.5 . . ?
O7 C20 H20C 109.5 . . ?
C22 C21 C26 122.3(4) . . ?
C22 C21 O7 124.8(4) . . ?
O7 C21 C26 113.0(4) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(4) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 122.0(4) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C27 116.7(4) . . ?
C26 C25 C24 118.5(4) . . ?
C26 C25 C27 124.6(4) . . ?
C21 C26 C25 118.4(4) . . ?
O8 C26 C21 116.7(4) . . ?
O8 C26 C25 125.0(4) . . ?
C25 C27 H27 117.4 . . ?
N3 C27 C25 125.3(4) . . ?
N3 C27 H27 117.4 . . ?
H28A C28 H28B 108.4 . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
N3 C28 H28A 110.0 . . ?
N3 C28 H28B 110.0 . . ?
N3 C28 C29 108.6(3) . . ?
C28 C29 H29 109.7 . . ?
C28 C29 C30 109.3(4) . . ?
C30 C29 H29 109.7 . . ?
O9 C29 C28 109.0(4) . . ?
O9 C29 H29 109.7 . . ?
O9 C29 C30 109.5(4) . . ?
C29 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
N4 C30 C29 114.6(4) . . ?
N4 C30 H30A 108.6 . . ?
N4 C30 H30B 108.6 . . ?
N4 C31 C32 117.1(4) . . ?
O10 C31 C32 120.9(4) . . ?
O10 C31 N4 122.0(5) . . ?
C33 C32 C31 117.6(4) . . ?
C33 C32 C37 119.2(5) . . ?
C37 C32 C31 123.3(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(5) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.5(5) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.5(5) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 C37 122.9(4) . . ?
C35 C36 O12 123.2(4) . . ?
O12 C36 C37 113.9(4) . . ?
C36 C37 C32 117.3(4) . . ?
O11 C37 C32 123.4(4) . . ?
O11 C37 C36 119.3(4) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O12 C38 H38A 109.5 . . ?
O12 C38 H38B 109.5 . . ?
O12 C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
O13 C40 C39 116.0(4) . . ?
O14 C40 C39 117.5(4) . . ?
O14 C40 O13 126.6(4) . . ?
O15 C41 C42 118.3(4) . . ?
O15 C41 O16 125.8(4) . . ?
O16 C41 C42 115.9(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
O17 C44 C43 118.8(4) . . ?
O17 C44 O18 124.9(4) . . ?
O18 C44 C43 116.3(4) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
O21 C46 C45 118.1(5) . . ?
O21 C46 O22 125.0(4) . . ?
O22 C46 C45 116.9(5) . . ?
O19 C47 C48 118.0(4) . . ?
O19 C47 O20 126.2(4) . . ?
O20 C47 C48 115.8(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O23 C49 C50 118.6(4) . . ?
O23 C49 O24 125.4(4) . . ?
O24 C49 C50 116.0(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
N5 C52 C51 178.0(10) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
N6 C54 C53 178.5(14) . . ?
C8 N1 C9 124.3(4) . . ?
C8 N1 H1 117.8 . . ?
C9 N1 H1 117.8 . . ?
C11 N2 Ni1 113.3(3) . . ?
C12 N2 Ni1 125.8(3) . . ?
C12 N2 C11 120.5(4) . . ?
C27 N3 Ni3 126.9(3) . . ?
C27 N3 C28 119.3(4) . . ?
C28 N3 Ni3 113.9(3) . . ?
C30 N4 H4A 118.4 . . ?
C31 N4 C30 123.2(4) . . ?
C31 N4 H4A 118.4 . . ?
C1 O1 Tb1 128.8(3) . . ?
C2 O1 Tb1 114.4(3) . . ?
C2 O1 C1 116.8(4) . . ?
C7 O2 Tb1 122.9(3) . . ?
Ni1 O4 H4B 120(7) . . ?
C10 O4 Ni1 111.9(3) . . ?
C10 O4 H4B 118(7) . . ?
Ni1 O5 Tb2 101.30(12) . . ?
C18 O5 Tb2 130.4(3) . . ?
C18 O5 Ni1 126.5(3) . . ?
C17 O6 Tb2 117.6(3) . . ?
C17 O6 C19 115.8(4) . . ?
C19 O6 Tb2 126.6(3) . . ?
C20 O7 Tb1 127.0(3) . . ?
C21 O7 Tb1 116.8(3) . . ?
C21 O7 C20 116.1(4) . . ?
Ni3 O8 Tb1 101.36(12) . . ?
C26 O8 Tb1 130.9(3) . . ?
C26 O8 Ni3 126.2(3) . . ?
Ni3 O9 H9 133(2) . . ?
C29 O9 Ni3 110.5(3) . . ?
C29 O9 H9 107.1(17) . . ?
C37 O11 Tb2 124.6(3) . . ?
C36 O12 Tb2 113.3(3) . . ?
C36 O12 C38 116.1(4) . . ?
C38 O12 Tb2 125.2(3) . . ?
C40 O13 Tb1 132.8(3) . . ?
C40 O14 Ni3 127.4(3) . . ?
C41 O15 Tb1 134.7(3) . . ?
C41 O16 Ni2 130.4(3) . . ?
C44 O17 Ni3 138.2(3) . . ?
Ni2 O18 Tb2 98.99(12) . . ?
C44 O18 Tb2 133.9(3) . . ?
C44 O18 Ni2 126.9(3) . . ?
C47 O19 Ni1 126.9(3) . . ?
C47 O20 Tb2 135.1(3) . . ?
C46 O21 Ni2 129.8(3) . . ?
C46 O22 Tb2 130.6(3) . . ?
C49 O23 Ni1 136.0(3) . . ?
Ni2 O24 Tb1 99.76(11) . . ?
C49 O24 Tb1 132.9(3) . . ?
C49 O24 Ni2 126.7(3) . . ?
Tb1 O25 H25 143.6 . . ?
Ni2 O25 Tb1 104.15(12) . . ?
Ni2 O25 Ni3 126.15(16) . . ?
Ni2 O25 H25 97.9 . . ?
Ni3 O25 Tb1 99.55(12) . . ?
Ni3 O25 H25 90.0 . . ?
Tb2 O26 H26 109.0 . . ?
Ni1 O26 Tb2 99.87(11) . . ?
Ni1 O26 H26 109.0 . . ?
Ni2 O26 Tb2 103.71(12) . . ?
Ni2 O26 Ni1 124.85(15) . . ?
Ni2 O26 H26 109.0 . . ?
H27A O27 H27B 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l5zntb_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2017759'
loop_
_audit_author_name
_audit_author_address
'Xue-Qin Song' 'Lanzhou Jiaotong University'
_audit_update_record             
;
2020-07-19 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_audit_creation_date             2019-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H78 N4 O40 Tb2 Zn8'
_chemical_formula_sum            'C62 H78 N4 O40 Tb2 Zn8'
_chemical_formula_weight         2360.27
_chemical_melting_point          ?
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'
Tb Tb -0.1723 4.1537 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.6336(15)
_cell_length_b                   11.8953(14)
_cell_length_c                   28.764(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.839(4)
_cell_angle_gamma                90
_cell_volume                     4317.4(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.067
_cell_measurement_theta_min      2.200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.883
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0917 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.8354.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            31035
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6559
_reflns_number_total             8022
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    ?
_refine_diff_density_max         2.198
_refine_diff_density_min         -2.613
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8022
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      0.992
_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)+(0.0872P)²+83.1506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1728
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H19 of O19, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H20 of O20
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.01
3.a Riding coordinates:
 O19(H19), O20(H20)
3.b Ternary CH refined with riding coordinates:
 C10(H10)
3.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C15(H15), C16(H16), N2(H2)
3.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.75985(3) 0.60566(4) 0.59964(2) 0.02177(15) Uani 1 1 d . . . A 1
Zn1 Zn 0.34601(6) 0.52844(7) 0.51249(3) 0.0107(2) Uani 1 1 d . . . A 1
Zn2 Zn 0.45760(7) 0.58428(8) 0.41202(3) 0.0121(2) Uani 1 1 d . . . A 1
Zn3 Zn 0.31363(8) 0.15330(8) 0.34280(3) 0.0200(2) Uani 1 1 d . . . A 1
Zn4 Zn 0.10672(8) 0.25854(9) 0.28868(3) 0.0199(2) Uani 1 1 d . . . A 1
C1 C 0.9704(8) 0.4413(11) 0.6654(5) 0.049(3) Uani 1 1 d . U . A 1
H1A H 1.0038 0.4693 0.6938 0.074 Uiso 1 1 calc GR . . A 1
H1B H 1.0047 0.4728 0.6393 0.074 Uiso 1 1 calc GR . . A 1
H1C H 0.9762 0.3609 0.6646 0.074 Uiso 1 1 calc GR . . A 1
C2 C 0.7984(6) 0.4182(7) 0.6924(3) 0.0172(17) Uani 1 1 d . . . A 1
C3 C 0.8289(8) 0.3832(8) 0.7363(3) 0.028(2) Uani 1 1 d . . . A 1
H3 H 0.8986 0.3922 0.7477 0.033 Uiso 1 1 calc R . . A 1
C4 C 0.7543(8) 0.3338(9) 0.7638(3) 0.033(2) Uani 1 1 d . U . A 1
H4 H 0.7740 0.3098 0.7937 0.039 Uiso 1 1 calc R . . A 1
C5 C 0.6528(8) 0.3206(9) 0.7470(3) 0.031(2) Uani 1 1 d . U . A 1
H5 H 0.6038 0.2880 0.7660 0.037 Uiso 1 1 calc R . . A 1
C6 C 0.6190(7) 0.3550(7) 0.7014(3) 0.0210(18) Uani 1 1 d . . . A 1
C7 C 0.6936(6) 0.4035(6) 0.6736(3) 0.0134(15) Uani 1 1 d . U . A 1
C8 C 0.5111(7) 0.3321(8) 0.6857(3) 0.0240(19) Uani 1 1 d . . . A 1
H8 H 0.4663 0.3013 0.7071 0.029 Uiso 1 1 calc R . . A 1
C9 C 0.3667(6) 0.3132(8) 0.6305(3) 0.0206(18) Uani 1 1 d . . . A 1
H9A H 0.3247 0.3058 0.6576 0.025 Uiso 1 1 calc R . . A 1
H9B H 0.3703 0.2403 0.6156 0.025 Uiso 1 1 calc R . . A 1
C10 C 0.3150(6) 0.3979(7) 0.5968(3) 0.0149(16) Uani 1 1 d . . . A 1
H10 H 0.2963 0.4643 0.6147 0.018 Uiso 1 1 calc R . . A 1
C11 C 0.2131(6) 0.3488(7) 0.5748(3) 0.0162(16) Uani 1 1 d . . . A 1
H11A H 0.1639 0.3375 0.5992 0.019 Uiso 1 1 calc R . . A 1
H11B H 0.1820 0.4040 0.5534 0.019 Uiso 1 1 calc R . . A 1
C12 C 0.2203(6) 0.2378(7) 0.5035(3) 0.0164(16) Uani 1 1 d . . . A 1
C13 C 0.2168(7) 0.1234(7) 0.4821(3) 0.0182(17) Uani 1 1 d . . . A 1
C14 C 0.1919(8) 0.0287(8) 0.5089(3) 0.030(2) Uani 1 1 d . . . A 1
H14 H 0.1722 0.0392 0.5393 0.036 Uiso 1 1 calc R . . A 1
C15 C 0.1957(10) -0.0774(9) 0.4917(4) 0.039(3) Uani 1 1 d . . . A 1
H15 H 0.1781 -0.1380 0.5102 0.047 Uiso 1 1 calc R . . A 1
C16 C 0.2259(8) -0.0960(8) 0.4462(3) 0.028(2) Uani 1 1 d . . . A 1
H16 H 0.2302 -0.1684 0.4343 0.034 Uiso 1 1 calc R . . A 1
C17 C 0.2490(7) -0.0050(8) 0.4200(3) 0.0226(18) Uani 1 1 d . . . A 1
C18 C 0.2447(7) 0.1070(7) 0.4362(3) 0.0183(17) Uani 1 1 d . . . A 1
C19 C 0.3074(9) -0.1214(8) 0.3576(4) 0.035(2) Uani 1 1 d . . . A 1
H19A H 0.3588 -0.1567 0.3785 0.052 Uiso 1 1 calc GR . . A 1
H19B H 0.3359 -0.1147 0.3274 0.052 Uiso 1 1 calc GR . . A 1
H19C H 0.2442 -0.1663 0.3553 0.052 Uiso 1 1 calc GR . . A 1
C20 C 0.4871(8) 0.8543(7) 0.5059(4) 0.030(2) Uani 1 1 d . . . A 1
H20A H 0.5084 0.8519 0.5383 0.045 Uiso 1 1 calc GR . . A 1
H20B H 0.4315 0.9086 0.5009 0.045 Uiso 1 1 calc GR . . A 1
H20C H 0.5466 0.8750 0.4882 0.045 Uiso 1 1 calc GR . . A 1
C21 C 0.4477(6) 0.7410(7) 0.4905(3) 0.0168(17) Uani 1 1 d . . . A 1
C22 C 0.1412(6) 0.5921(7) 0.4814(3) 0.0175(17) Uani 1 1 d . . . A 1
C23 C 0.0370(7) 0.6471(9) 0.4866(4) 0.032(2) Uani 1 1 d . U . A 1
H23A H 0.0175 0.6412 0.5183 0.047 Uiso 1 1 calc GR . . A 1
H23B H -0.0156 0.6108 0.4666 0.047 Uiso 1 1 calc GR . . A 1
H23C H 0.0418 0.7250 0.4781 0.047 Uiso 1 1 calc GR . . A 1
C24 C 0.4945(7) 0.2738(8) 0.3642(3) 0.0237(19) Uani 1 1 d . . . A 1
C25 C 0.6097(7) 0.3013(9) 0.3678(4) 0.033(2) Uani 1 1 d . . . A 1
H25A H 0.6284 0.3423 0.3406 0.050 Uiso 1 1 calc GR . . A 1
H25B H 0.6501 0.2330 0.3700 0.050 Uiso 1 1 calc GR . . A 1
H25C H 0.6249 0.3463 0.3950 0.050 Uiso 1 1 calc GR . . A 1
C26 C 0.2165(9) 0.0573(8) 0.2566(3) 0.030(2) Uani 1 1 d . . . A 1
C27 C 0.2220(11) -0.0325(10) 0.2195(4) 0.049(3) Uani 1 1 d . . . A 1
H27A H 0.1673 -0.0871 0.2235 0.074 Uiso 1 1 calc GR . . A 1
H27B H 0.2899 -0.0687 0.2221 0.074 Uiso 1 1 calc GR . . A 1
H27C H 0.2123 0.0014 0.1893 0.074 Uiso 1 1 calc GR . . A 1
C28 C 0.0758(8) 0.3722(8) 0.2045(3) 0.030(2) Uani 1 1 d . . . A 1
C29 C 0.0041(10) 0.4239(11) 0.1670(4) 0.049(3) Uani 1 1 d . . . A 1
H29A H 0.0165 0.3889 0.1377 0.074 Uiso 1 1 calc GR . . A 1
H29B H 0.0184 0.5029 0.1651 0.074 Uiso 1 1 calc GR . . A 1
H29C H -0.0685 0.4127 0.1744 0.074 Uiso 1 1 calc GR . . A 1
C30 C -0.0052(7) 0.2534(8) 0.3718(3) 0.0244(19) Uani 1 1 d . . . A 1
C31 C -0.0882(9) 0.2042(11) 0.4009(4) 0.045(3) Uani 1 1 d . . . A 1
H31A H -0.0551 0.1590 0.4251 0.068 Uiso 1 1 calc GR . . A 1
H31B H -0.1353 0.1583 0.3818 0.068 Uiso 1 1 calc GR . . A 1
H31C H -0.1277 0.2636 0.4145 0.068 Uiso 1 1 calc GR . . A 1
N1 N 0.4724(5) 0.3512(6) 0.6444(2) 0.0178(14) Uani 1 1 d . . . A 1
N2 N 0.2235(5) 0.2436(6) 0.5500(2) 0.0152(14) Uani 1 1 d . . . A 1
H2 H 0.2320 0.1826 0.5657 0.018 Uiso 1 1 calc R . . A 1
O1 O 0.8645(4) 0.4717(5) 0.6630(2) 0.0198(12) Uani 1 1 d . . . A 1
O2 O 0.6725(4) 0.4403(5) 0.63115(18) 0.0151(11) Uani 1 1 d . . . A 1
O3 O 0.3871(4) 0.4317(5) 0.56385(17) 0.0121(11) Uani 1 1 d . . . A 1
O4 O 0.2184(4) 0.3249(5) 0.48025(19) 0.0175(12) Uani 1 1 d . . . A 1
O5 O 0.2664(5) 0.1882(5) 0.40701(19) 0.0193(12) Uani 1 1 d . . . A 1
O6 O 0.2827(5) -0.0119(5) 0.3747(2) 0.0262(14) Uani 1 1 d . . . A 1
O7 O 0.4361(4) 0.6671(5) 0.52079(19) 0.0142(11) Uani 1 1 d . . . A 1
O8 O 0.4269(5) 0.7267(5) 0.44763(19) 0.0194(12) Uani 1 1 d . . . A 1
O9 O 0.2055(4) 0.5948(5) 0.5172(2) 0.0184(12) Uani 1 1 d . . . A 1
O10 O 0.1593(5) 0.5484(5) 0.4442(2) 0.0217(13) Uani 1 1 d . . . A 1
O11 O 0.4671(5) 0.1784(6) 0.3474(2) 0.0275(14) Uani 1 1 d . . . A 1
O12 O 0.4311(5) 0.3459(5) 0.3769(2) 0.0234(13) Uani 1 1 d . . . A 1
O13 O 0.2940(6) 0.0671(6) 0.2844(2) 0.0320(16) Uani 1 1 d . . . A 1
O14 O 0.1338(6) 0.1145(6) 0.2567(2) 0.0326(16) Uani 1 1 d . . . A 1
O15 O 0.1705(6) 0.3554(7) 0.1972(2) 0.0379(17) Uani 1 1 d . . . A 1
O16 O 0.0339(5) 0.3496(6) 0.2424(2) 0.0300(15) Uani 1 1 d . . . A 1
O17 O 0.0571(4) 0.3234(5) 0.3890(2) 0.0218(13) Uani 1 1 d . . . A 1
O18 O -0.0020(5) 0.2163(6) 0.3307(2) 0.0315(16) Uani 1 1 d . . . A 1
O19 O 0.2389(4) 0.2966(5) 0.32138(18) 0.0147(11) Uani 1 1 d . . . A 1
H19 H 0.2136 0.3497 0.3418 0.018 Uiso 1 1 d R . . A 1
O20 O 0.3925(4) 0.4710(4) 0.45389(17) 0.0105(10) Uani 1 1 d . . . A 1
H20 H 0.3851 0.3975 0.4450 0.016 Uiso 1 1 d R . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Zn2 3.5600(10) 3_666 ?
Tb1 Zn3 3.4607(11) 3_666 ?
Tb1 O1 2.715(6) . ?
Tb1 O2 2.451(6) . ?
Tb1 O4 2.470(5) 3_666 ?
Tb1 O5 2.481(6) 3_666 ?
Tb1 O10 2.474(6) 3_666 ?
Tb1 O12 2.602(6) 3_666 ?
Tb1 O17 2.469(6) 3_666 ?
Tb1 O19 2.551(5) 3_666 ?
Tb1 O20 2.572(5) 3_666 ?
Zn1 O3 1.923(5) . ?
Zn1 O7 2.012(5) . ?
Zn1 O9 1.953(6) . ?
Zn1 O20 1.937(5) . ?
Zn2 Tb1 3.5600(10) 3_666 ?
Zn2 N1 2.037(7) 3_666 ?
Zn2 O2 2.032(5) 3_666 ?
Zn2 O3 2.058(5) 3_666 ?
Zn2 O8 2.027(6) . ?
Zn2 O20 2.010(5) . ?
Zn3 Tb1 3.4607(11) 3_666 ?
Zn3 O5 2.012(5) . ?
Zn3 O6 2.212(6) . ?
Zn3 O11 1.960(6) . ?
Zn3 O13 1.973(6) . ?
Zn3 O19 2.030(5) . ?
Zn4 O14 1.982(7) . ?
Zn4 O16 1.917(6) . ?
Zn4 O18 1.941(6) . ?
Zn4 O19 1.929(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O1 1.385(11) . ?
C2 C3 1.368(12) . ?
C2 C7 1.416(11) . ?
C2 O1 1.373(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.356(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.420(12) . ?
C6 C7 1.392(12) . ?
C6 C8 1.441(12) . ?
C7 O2 1.312(9) . ?
C8 H8 0.9300 . ?
C8 N1 1.284(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.521(11) . ?
C9 N1 1.447(10) . ?
C10 H10 0.9800 . ?
C10 C11 1.521(11) . ?
C10 O3 1.405(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 N2 1.451(11) . ?
C12 C13 1.494(11) . ?
C12 N2 1.338(10) . ?
C12 O4 1.232(10) . ?
C13 C14 1.408(12) . ?
C13 C18 1.397(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.360(13) . ?
C17 C18 1.413(12) . ?
C17 O6 1.392(11) . ?
C18 O5 1.318(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 O6 1.433(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.495(12) . ?
C21 O7 1.250(10) . ?
C21 O8 1.261(10) . ?
C22 C23 1.484(11) . ?
C22 O9 1.279(10) . ?
C22 O10 1.222(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.491(13) . ?
C24 O11 1.274(12) . ?
C24 O12 1.240(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.514(13) . ?
C26 O13 1.240(12) . ?
C26 O14 1.246(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.504(14) . ?
C28 O15 1.241(12) . ?
C28 O16 1.264(12) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.493(13) . ?
C30 O17 1.233(11) . ?
C30 O18 1.262(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N1 Zn2 2.036(7) 3_666 ?
N2 H2 0.8600 . ?
O2 Zn2 2.032(5) 3_666 ?
O3 Zn2 2.058(5) 3_666 ?
O4 Tb1 2.470(5) 3_666 ?
O5 Tb1 2.481(6) 3_666 ?
O10 Tb1 2.474(6) 3_666 ?
O12 Tb1 2.602(6) 3_666 ?
O17 Tb1 2.469(6) 3_666 ?
O19 Tb1 2.551(5) 3_666 ?
O19 H19 0.9290 . ?
O20 Tb1 2.572(5) 3_666 ?
O20 H20 0.9142 . ?

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
Zn3 Tb1 Zn2 110.30(3) 3_666 3_666 ?
O1 Tb1 Zn2 92.20(12) . 3_666 ?
O1 Tb1 Zn3 107.35(13) . 3_666 ?
O2 Tb1 Zn2 33.49(12) . 3_666 ?
O2 Tb1 Zn3 110.59(13) . 3_666 ?
O2 Tb1 O1 59.58(17) . . ?
O2 Tb1 O4 133.26(18) . 3_666 ?
O2 Tb1 O5 139.55(19) . 3_666 ?
O2 Tb1 O10 78.4(2) . 3_666 ?
O2 Tb1 O12 69.0(2) . 3_666 ?
O2 Tb1 O17 131.39(19) . 3_666 ?
O2 Tb1 O19 91.11(18) . 3_666 ?
O2 Tb1 O20 66.38(17) . 3_666 ?
O4 Tb1 Zn2 104.21(13) 3_666 3_666 ?
O4 Tb1 Zn3 102.29(13) 3_666 3_666 ?
O4 Tb1 O1 138.44(18) 3_666 . ?
O4 Tb1 O5 67.56(18) 3_666 3_666 ?
O4 Tb1 O10 72.9(2) 3_666 3_666 ?
O4 Tb1 O12 108.37(19) 3_666 3_666 ?
O4 Tb1 O19 132.85(18) 3_666 3_666 ?
O4 Tb1 O20 71.11(17) 3_666 3_666 ?
O5 Tb1 Zn2 121.38(14) 3_666 3_666 ?
O5 Tb1 Zn3 34.90(13) 3_666 3_666 ?
O5 Tb1 O1 133.68(19) 3_666 . ?
O5 Tb1 O12 71.3(2) 3_666 3_666 ?
O5 Tb1 O19 67.24(17) 3_666 3_666 ?
O5 Tb1 O20 102.20(18) 3_666 3_666 ?
O10 Tb1 Zn2 79.50(14) 3_666 3_666 ?
O10 Tb1 Zn3 170.06(15) 3_666 3_666 ?
O10 Tb1 O1 73.03(19) 3_666 . ?
O10 Tb1 O5 138.59(19) 3_666 3_666 ?
O10 Tb1 O12 135.1(2) 3_666 3_666 ?
O10 Tb1 O19 143.81(18) 3_666 3_666 ?
O10 Tb1 O20 75.38(17) 3_666 3_666 ?
O12 Tb1 Zn2 56.20(14) 3_666 3_666 ?
O12 Tb1 Zn3 54.43(14) 3_666 3_666 ?
O12 Tb1 O1 112.46(19) 3_666 . ?
O17 Tb1 Zn2 160.56(15) 3_666 3_666 ?
O17 Tb1 Zn3 85.72(14) 3_666 3_666 ?
O17 Tb1 O1 71.93(19) 3_666 . ?
O17 Tb1 O4 82.09(19) 3_666 3_666 ?
O17 Tb1 O5 78.1(2) 3_666 3_666 ?
O17 Tb1 O10 85.0(2) 3_666 3_666 ?
O17 Tb1 O12 139.9(2) 3_666 3_666 ?
O17 Tb1 O19 76.22(18) 3_666 3_666 ?
O17 Tb1 O20 150.36(17) 3_666 3_666 ?
O19 Tb1 Zn2 110.10(13) 3_666 3_666 ?
O19 Tb1 Zn3 35.56(12) 3_666 3_666 ?
O19 Tb1 O1 71.82(18) 3_666 . ?
O19 Tb1 O12 68.45(18) 3_666 3_666 ?
O19 Tb1 O20 131.77(17) 3_666 3_666 ?
O20 Tb1 Zn2 33.62(12) 3_666 3_666 ?
O20 Tb1 Zn3 111.70(11) 3_666 3_666 ?
O20 Tb1 O1 121.25(17) 3_666 . ?
O20 Tb1 O12 63.76(17) 3_666 3_666 ?
O3 Zn1 O7 105.7(2) . . ?
O3 Zn1 O9 113.6(2) . . ?
O3 Zn1 O20 112.1(2) . . ?
O9 Zn1 O7 99.9(2) . . ?
O20 Zn1 O7 101.4(2) . . ?
O20 Zn1 O9 121.2(2) . . ?
N1 Zn2 Tb1 121.9(2) 3_666 3_666 ?
N1 Zn2 O3 81.9(2) 3_666 3_666 ?
O2 Zn2 Tb1 41.75(15) 3_666 3_666 ?
O2 Zn2 N1 86.4(2) 3_666 3_666 ?
O2 Zn2 O3 157.2(2) 3_666 3_666 ?
O3 Zn2 Tb1 133.76(16) 3_666 3_666 ?
O8 Zn2 Tb1 114.33(18) . 3_666 ?
O8 Zn2 N1 100.9(3) . 3_666 ?
O8 Zn2 O2 105.0(2) . 3_666 ?
O8 Zn2 O3 96.3(2) . 3_666 ?
O20 Zn2 Tb1 45.11(14) . 3_666 ?
O20 Zn2 N1 159.5(3) . 3_666 ?
O20 Zn2 O2 85.8(2) . 3_666 ?
O20 Zn2 O3 98.5(2) . 3_666 ?
O20 Zn2 O8 99.4(2) . . ?
O5 Zn3 Tb1 44.87(16) . 3_666 ?
O5 Zn3 O6 74.7(2) . . ?
O5 Zn3 O19 87.2(2) . . ?
O6 Zn3 Tb1 118.71(16) . 3_666 ?
O11 Zn3 Tb1 97.41(18) . 3_666 ?
O11 Zn3 O5 104.1(3) . . ?
O11 Zn3 O6 107.6(3) . . ?
O11 Zn3 O13 102.7(3) . . ?
O11 Zn3 O19 109.7(3) . . ?
O13 Zn3 Tb1 144.4(2) . 3_666 ?
O13 Zn3 O5 149.1(3) . . ?
O13 Zn3 O6 82.8(3) . . ?
O13 Zn3 O19 98.1(2) . . ?
O19 Zn3 Tb1 46.97(15) . 3_666 ?
O19 Zn3 O6 141.6(2) . . ?
O16 Zn4 O14 104.7(3) . . ?
O16 Zn4 O18 104.4(3) . . ?
O16 Zn4 O19 125.5(3) . . ?
O18 Zn4 O14 102.0(3) . . ?
O19 Zn4 O14 105.3(3) . . ?
O19 Zn4 O18 112.3(3) . . ?
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 122.1(8) . . ?
C3 C2 O1 123.9(8) . . ?
O1 C2 C7 114.1(7) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(9) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(9) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.1(9) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C8 118.1(8) . . ?
C7 C6 C5 118.0(8) . . ?
C7 C6 C8 123.8(8) . . ?
C6 C7 C2 118.6(7) . . ?
O2 C7 C2 117.2(7) . . ?
O2 C7 C6 124.1(7) . . ?
C6 C8 H8 117.7 . . ?
N1 C8 C6 124.6(8) . . ?
N1 C8 H8 117.7 . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
N1 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
N1 C9 C10 109.3(7) . . ?
C9 C10 H10 107.8 . . ?
C9 C10 C11 109.8(7) . . ?
C11 C10 H10 107.8 . . ?
O3 C10 C9 110.3(6) . . ?
O3 C10 H10 107.8 . . ?
O3 C10 C11 113.1(6) . . ?
C10 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
N2 C11 C10 116.1(7) . . ?
N2 C11 H11A 108.3 . . ?
N2 C11 H11B 108.3 . . ?
N2 C12 C13 117.2(7) . . ?
O4 C12 C13 123.0(7) . . ?
O4 C12 N2 119.8(7) . . ?
C14 C13 C12 120.5(8) . . ?
C18 C13 C12 120.8(7) . . ?
C18 C13 C14 118.6(8) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.1(9) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(9) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.1(9) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 C18 123.6(8) . . ?
C16 C17 O6 123.8(8) . . ?
O6 C17 C18 112.5(7) . . ?
C13 C18 C17 117.4(8) . . ?
O5 C18 C13 124.8(8) . . ?
O5 C18 C17 117.9(7) . . ?
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 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
O7 C21 C20 118.5(8) . . ?
O7 C21 O8 124.1(7) . . ?
O8 C21 C20 117.4(8) . . ?
O9 C22 C23 116.1(7) . . ?
O10 C22 C23 118.7(8) . . ?
O10 C22 O9 125.2(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 . . ?
O11 C24 C25 117.9(8) . . ?
O12 C24 C25 118.1(9) . . ?
O12 C24 O11 124.0(8) . . ?
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 . . ?
O13 C26 C27 117.3(10) . . ?
O13 C26 O14 125.6(9) . . ?
O14 C26 C27 117.1(10) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O15 C28 C29 119.8(10) . . ?
O15 C28 O16 124.1(9) . . ?
O16 C28 C29 116.2(10) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O17 C30 C31 119.4(8) . . ?
O17 C30 O18 124.2(8) . . ?
O18 C30 C31 116.3(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 N1 Zn2 130.1(6) . 3_666 ?
C8 N1 C9 120.3(7) . . ?
C9 N1 Zn2 109.2(5) . 3_666 ?
C11 N2 H2 118.7 . . ?
C12 N2 C11 122.6(7) . . ?
C12 N2 H2 118.7 . . ?
C1 O1 Tb1 128.5(6) . . ?
C2 O1 Tb1 113.2(4) . . ?
C2 O1 C1 117.7(7) . . ?
Zn2 O2 Tb1 104.8(2) 3_666 . ?
C7 O2 Tb1 122.5(5) . . ?
C7 O2 Zn2 129.9(5) . 3_666 ?
Zn1 O3 Zn2 122.1(3) . 3_666 ?
C10 O3 Zn1 122.0(5) . . ?
C10 O3 Zn2 112.6(4) . 3_666 ?
C12 O4 Tb1 141.7(5) . 3_666 ?
Zn3 O5 Tb1 100.2(2) . 3_666 ?
C18 O5 Tb1 138.0(5) . 3_666 ?
C18 O5 Zn3 121.0(5) . . ?
C17 O6 Zn3 113.8(5) . . ?
C17 O6 C19 117.2(7) . . ?
C19 O6 Zn3 128.2(6) . . ?
C21 O7 Zn1 125.4(5) . . ?
C21 O8 Zn2 124.8(5) . . ?
C22 O9 Zn1 118.5(5) . . ?
C22 O10 Tb1 149.5(6) . 3_666 ?
C24 O11 Zn3 114.3(5) . . ?
C24 O12 Tb1 148.2(6) . 3_666 ?
C26 O13 Zn3 131.3(7) . . ?
C26 O14 Zn4 129.6(6) . . ?
C28 O16 Zn4 120.8(6) . . ?
C30 O17 Tb1 149.2(6) . 3_666 ?
C30 O18 Zn4 123.3(6) . . ?
Tb1 O19 H19 27.8 3_666 . ?
Zn3 O19 Tb1 97.5(2) . 3_666 ?
Zn3 O19 H19 123.2 . . ?
Zn4 O19 Tb1 120.5(2) . 3_666 ?
Zn4 O19 Zn3 109.2(3) . . ?
Zn4 O19 H19 98.7 . . ?
Tb1 O20 H20 55.3 3_666 . ?
Zn1 O20 Tb1 113.3(2) . 3_666 ?
Zn1 O20 Zn2 115.8(3) . . ?
Zn1 O20 H20 123.3 . . ?
Zn2 O20 Tb1 101.3(2) . 3_666 ?
Zn2 O20 H20 120.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
