# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_gaogs_fz_2Dy
_database_code_depnum_ccdc_archive 'CCDC 1855987'
loop_
_audit_author_name
_audit_author_address
a-c
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H82 Dy2 N16 O30 Zn4'
_chemical_formula_weight         2213.99

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3356(3)
_cell_length_b                   20.0710(4)
_cell_length_c                   14.4692(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.7953(17)
_cell_angle_gamma                90
_cell_volume                     4161.18(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4807
_cell_measurement_theta_min      3.6560
_cell_measurement_theta_max      27.7250

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_F_000             2212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    2.998
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82676
_exptl_absorpt_correction_T_max  1.00000
_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   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_reflns_number            17481
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.277
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8191
_reflns_number_gt                6172
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_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_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+3.5196P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8191
_refine_ls_number_parameters     566
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Dy1 Dy 0.19413(2) 0.11741(2) 0.76166(2) 0.02225(9) Uani 1 1 d . . . . .
Zn2 Zn 0.26839(4) 0.00459(3) 0.59733(4) 0.02188(15) Uani 1 1 d . . . . .
Zn1 Zn 0.33056(4) 0.16138(3) 0.58455(4) 0.02277(15) Uani 1 1 d . . . . .
O5 O 0.1549(2) 0.02391(17) 0.6744(2) 0.0236(8) Uani 1 1 d . . . . .
O6 O 0.3338(3) 0.01241(18) 0.4751(3) 0.0276(9) Uani 1 1 d . . . . .
O3 O 0.4479(2) 0.14604(19) 0.5115(3) 0.0265(9) Uani 1 1 d . . . . .
O4 O 0.0551(2) 0.04559(18) 0.8143(3) 0.0258(9) Uani 1 1 d . . . . .
O7 O 0.2639(3) 0.22275(18) 0.7694(3) 0.0333(10) Uani 1 1 d . . . . .
O8 O 0.3705(3) 0.23809(19) 0.6624(3) 0.0340(10) Uani 1 1 d . . . . .
O11 O 0.2431(3) 0.02578(19) 0.8677(3) 0.0335(10) Uani 1 1 d . . . . .
O1 O 0.0364(2) 0.17172(18) 0.7017(3) 0.0283(9) Uani 1 1 d . . . . .
O13 O 0.3205(2) 0.08329(17) 0.6700(2) 0.0204(8) Uani 1 1 d . . . . .
C24 C 0.4450(4) -0.0401(3) 0.3347(4) 0.0279(13) Uani 1 1 d . . . . .
H24 H 0.4748 -0.0238 0.3898 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1302(3) 0.2271(3) 0.4843(4) 0.0228(12) Uani 1 1 d . . . . .
O10 O 0.3294(3) 0.1149(2) 0.8740(3) 0.0338(10) Uani 1 1 d . U . . .
O2 O 0.1868(2) 0.15972(17) 0.6108(3) 0.0253(9) Uani 1 1 d . . . . .
N4 N 0.1758(3) -0.0427(2) 0.5067(3) 0.0259(10) Uani 1 1 d . . . . .
C22 C 0.2950(4) -0.0271(3) 0.4160(4) 0.0254(12) Uani 1 1 d . . . . .
N8 N 0.1312(3) 0.2327(2) 1.0222(3) 0.0321(11) Uani 1 1 d . . . . .
C17 C -0.0698(4) -0.0274(3) 0.7554(4) 0.0326(14) Uani 1 1 d . . . . .
H17 H -0.1063 -0.0204 0.8082 0.039 Uiso 1 1 calc R U . . .
N1 N 0.2875(3) 0.1890(2) 0.4526(3) 0.0227(10) Uani 1 1 d . . . . .
C29 C 0.3302(4) 0.2543(3) 0.7351(4) 0.0300(13) Uani 1 1 d . . . . .
C2 C 0.0366(4) 0.2041(3) 0.6174(4) 0.0236(12) Uani 1 1 d . . . . .
N5 N 0.2149(3) -0.0590(2) 0.4219(3) 0.0278(11) Uani 1 1 d . . . . .
N7 N 0.3146(4) 0.0572(3) 0.9014(4) 0.0442(14) Uani 1 1 d . U . . .
C18 C -0.1023(4) -0.0686(3) 0.6837(5) 0.0353(15) Uani 1 1 d . . . . .
H18 H -0.1609 -0.0903 0.6877 0.042 Uiso 1 1 calc R U . . .
C4 C -0.0277(4) 0.2709(3) 0.4929(4) 0.0332(14) Uani 1 1 d . . . . .
H4 H -0.0774 0.2967 0.4667 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2109(4) 0.2176(3) 0.4264(4) 0.0241(12) Uani 1 1 d . . . . .
H7 H 0.2064 0.2339 0.3647 0.029 Uiso 1 1 calc R U . . .
N6 N 0.4988(3) -0.0583(3) 0.2658(3) 0.0334(12) Uani 1 1 d . . . . .
C21 C 0.0916(4) -0.0619(3) 0.5171(4) 0.0277(13) Uani 1 1 d . . . . .
H21 H 0.0612 -0.0862 0.4684 0.033 Uiso 1 1 calc R U . . .
C20 C 0.0404(4) -0.0482(3) 0.6002(4) 0.0259(12) Uani 1 1 d . . . . .
C25 C 0.3049(4) -0.0658(3) 0.2495(4) 0.0387(16) Uani 1 1 d . . . . .
H25 H 0.2388 -0.0692 0.2442 0.046 Uiso 1 1 calc R U . . .
N2 N 0.3543(3) 0.1799(2) 0.3854(3) 0.0262(11) Uani 1 1 d . . . . .
C31 C 0.1602(4) 0.2161(3) 0.9409(4) 0.0303(13) Uani 1 1 d . . . . .
H31 H 0.2059 0.2438 0.9144 0.036 Uiso 1 1 calc R U . . .
C16 C 0.0155(4) 0.0026(3) 0.7487(4) 0.0247(12) Uani 1 1 d . . . . .
C14 C -0.0525(4) 0.1680(3) 0.7457(5) 0.0370(15) Uani 1 1 d . . . . .
H14A H -0.0969 0.1431 0.7061 0.056 Uiso 1 1 calc R U . . .
H14B H -0.0764 0.2132 0.7556 0.056 Uiso 1 1 calc R U . . .
H14C H -0.0446 0.1453 0.8054 0.056 Uiso 1 1 calc R U . . .
C5 C 0.0550(4) 0.2635(3) 0.4466(4) 0.0289(13) Uani 1 1 d . . . . .
H5A H 0.0606 0.2837 0.3877 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3483(4) -0.0433(3) 0.3313(4) 0.0252(12) Uani 1 1 d . . . . .
C32 C 0.0610(5) 0.1948(3) 1.0691(5) 0.054(2) Uani 1 1 d . . . . .
H32A H 0.0348 0.1608 1.0271 0.081 Uiso 1 1 calc R U . . .
H32B H 0.0111 0.2248 1.0881 0.081 Uiso 1 1 calc R U . . .
H32C H 0.0894 0.1732 1.1238 0.081 Uiso 1 1 calc R U . . .
C15 C 0.0735(4) -0.0072(3) 0.6725(4) 0.0243(12) Uani 1 1 d . . . . .
C1 C 0.1217(3) 0.1965(2) 0.5711(4) 0.0216(12) Uani 1 1 d . . . . .
C3 C -0.0370(4) 0.2398(3) 0.5786(4) 0.0310(14) Uani 1 1 d . . . . .
H3 H -0.0939 0.2433 0.6102 0.037 Uiso 1 1 calc R U . . .
O9 O 0.1326(3) 0.16649(19) 0.8947(3) 0.0316(9) Uani 1 1 d . . . . .
O14 O 0.2837(4) 0.1801(3) 0.2011(4) 0.0490(13) Uani 1 1 d . . . . .
C35 C 0.2976(5) 0.1203(4) 0.1511(5) 0.0535(19) Uani 1 1 d . . . . .
H35A H 0.2433 0.1119 0.1100 0.080 Uiso 1 1 calc R U . . .
H35B H 0.3057 0.0831 0.1945 0.080 Uiso 1 1 calc R U . . .
H35C H 0.3535 0.1247 0.1143 0.080 Uiso 1 1 calc R U . . .
C8 C 0.4320(4) 0.1556(3) 0.4258(4) 0.0264(13) Uani 1 1 d . . . . .
C19 C -0.0492(4) -0.0776(3) 0.6070(5) 0.0331(14) Uani 1 1 d . . . . .
H19 H -0.0731 -0.1042 0.5574 0.040 Uiso 1 1 calc R U . . .
C30 C 0.3652(4) 0.3154(3) 0.7853(4) 0.0355(15) Uani 1 1 d . . . . .
H30A H 0.3131 0.3373 0.8154 0.053 Uiso 1 1 calc R U . . .
H30B H 0.3926 0.3462 0.7411 0.053 Uiso 1 1 calc R U . . .
H30C H 0.4127 0.3026 0.8322 0.053 Uiso 1 1 calc R U . . .
O15 O 0.1897(4) 0.9325(3) 1.0121(5) 0.0863(19) Uani 1 1 d . . . . .
H15 H 0.2102 0.9605 0.9747 0.129 Uiso 1 1 calc R U . . .
C28 C 0.0277(4) 0.0342(3) 0.9078(4) 0.0392(15) Uani 1 1 d . . . . .
H28A H 0.0336 -0.0133 0.9225 0.059 Uiso 1 1 calc R U . . .
H28B H -0.0373 0.0482 0.9143 0.059 Uiso 1 1 calc R U . . .
H28C H 0.0681 0.0601 0.9504 0.059 Uiso 1 1 calc R U . . .
C26 C 0.3587(4) -0.0829(4) 0.1771(5) 0.0504(19) Uani 1 1 d . . . . .
H26 H 0.3310 -0.0970 0.1199 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4561(4) -0.0792(3) 0.1894(5) 0.0444(17) Uani 1 1 d . . . . .
H27 H 0.4934 -0.0927 0.1396 0.053 Uiso 1 1 calc R U . . .
O12 O 0.3709(5) 0.0259(3) 0.9642(4) 0.092(2) Uani 1 1 d . . . . .
C33 C 0.1677(5) 0.2913(3) 1.0703(5) 0.0411(16) Uani 1 1 d . . . . .
H33A H 0.2183 0.3107 1.0351 0.062 Uiso 1 1 calc R U . . .
H33B H 0.1916 0.2785 1.1319 0.062 Uiso 1 1 calc R U . . .
H33C H 0.1177 0.3242 1.0762 0.062 Uiso 1 1 calc R U . . .
C34 C 0.1902(6) 0.8699(4) 0.9724(7) 0.080(3) Uani 1 1 d . . . . .
H34A H 0.1477 0.8693 0.9181 0.120 Uiso 1 1 calc R U . . .
H34B H 0.1699 0.8369 1.0174 0.120 Uiso 1 1 calc R U . . .
H34C H 0.2536 0.8591 0.9536 0.120 Uiso 1 1 calc R U . . .
N3 N 0.6465(3) 0.0702(2) 0.3446(3) 0.0228(10) Uani 1 1 d . . . . .
C10 C 0.5774(3) 0.0939(3) 0.3962(4) 0.0217(11) Uani 1 1 d . . . . .
H10 H 0.5760 0.0810 0.4593 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5083(4) 0.1362(3) 0.3620(4) 0.0238(12) Uani 1 1 d . . . . .
C13 C 0.6484(4) 0.0887(3) 0.2556(4) 0.0296(13) Uani 1 1 d . . . . .
H13A H 0.6966 0.0721 0.2184 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5830(4) 0.1309(3) 0.2166(4) 0.0379(16) Uani 1 1 d . . . . .
H12 H 0.5867 0.1438 0.1536 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5120(4) 0.1544(3) 0.2695(4) 0.0326(14) Uani 1 1 d . . . . .
H11 H 0.4657 0.1830 0.2429 0.039 Uiso 1 1 calc R U . . .
H13 H 0.379(4) 0.073(2) 0.697(4) 0.021(15) Uiso 1 1 d . . . . .
H14 H 0.296(6) 0.173(4) 0.250(6) 0.08(3) Uiso 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
Dy1 O5 2.321(3) . ?
Dy1 O7 2.340(4) . ?
Dy1 O2 2.342(4) . ?
Dy1 O9 2.358(4) . ?
Dy1 O13 2.379(3) . ?
Dy1 O11 2.482(4) . ?
Dy1 O10 2.491(4) . ?
Dy1 O4 2.593(3) . ?
Dy1 O1 2.632(4) . ?
Dy1 N7 2.883(6) . ?
Dy1 Zn1 3.3891(6) . ?
Dy1 Zn2 3.4747(6) . ?
Zn2 O13 2.027(4) . ?
Zn2 O6 2.033(4) . ?
Zn2 O5 2.038(3) . ?
Zn2 N4 2.068(5) . ?
Zn2 N3 2.094(4) 3_656 ?
Zn1 O8 1.982(4) . ?
Zn1 O13 2.004(3) . ?
Zn1 O3 2.038(4) . ?
Zn1 N1 2.063(4) . ?
Zn1 O2 2.108(3) . ?
O5 C15 1.323(6) . ?
O6 C22 1.281(6) . ?
O3 C8 1.268(7) . ?
O4 C16 1.391(6) . ?
O4 C28 1.439(6) . ?
O7 C29 1.257(6) . ?
O8 C29 1.260(7) . ?
O11 N7 1.286(7) . ?
O1 C2 1.382(6) . ?
O1 C14 1.445(6) . ?
C24 N6 1.330(7) . ?
C24 C23 1.388(7) . ?
C6 C5 1.399(7) . ?
C6 C1 1.407(7) . ?
C6 C7 1.462(7) . ?
O10 N7 1.245(6) . ?
O2 C1 1.309(6) . ?
N4 C21 1.280(7) . ?
N4 N5 1.403(6) . ?
C22 N5 1.320(7) . ?
C22 C23 1.499(7) . ?
N8 C31 1.304(7) . ?
N8 C32 1.447(8) . ?
N8 C33 1.455(7) . ?
C17 C16 1.370(7) . ?
C17 C18 1.394(8) . ?
N1 C7 1.286(6) . ?
N1 N2 1.399(6) . ?
C29 C30 1.504(8) . ?
C2 C3 1.380(7) . ?
C2 C1 1.417(7) . ?
N7 O12 1.352(8) . ?
C18 C19 1.377(8) . ?
C4 C5 1.387(8) . ?
C4 C3 1.399(8) . ?
N6 C27 1.316(8) . ?
C21 C20 1.455(8) . ?
C20 C15 1.402(8) . ?
C20 C19 1.420(7) . ?
C25 C26 1.363(8) . ?
C25 C23 1.396(8) . ?
N2 C8 1.334(7) . ?
C31 O9 1.256(6) . ?
C16 C15 1.415(8) . ?
O14 C35 1.418(8) . ?
C8 C9 1.505(7) . ?
O15 C34 1.382(9) . ?
C26 C27 1.405(8) . ?
N3 C13 1.340(7) . ?
N3 C10 1.347(6) . ?
N3 Zn2 2.094(4) 3_656 ?
C10 C9 1.383(7) . ?
C9 C11 1.389(8) . ?
C13 C12 1.373(8) . ?
C12 C11 1.375(8) . ?

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
O5 Dy1 O7 148.49(13) . . ?
O5 Dy1 O2 77.46(13) . . ?
O7 Dy1 O2 73.98(13) . . ?
O5 Dy1 O9 133.75(12) . . ?
O7 Dy1 O9 75.72(13) . . ?
O2 Dy1 O9 127.06(13) . . ?
O5 Dy1 O13 68.86(12) . . ?
O7 Dy1 O13 87.44(12) . . ?
O2 Dy1 O13 66.25(12) . . ?
O9 Dy1 O13 152.41(13) . . ?
O5 Dy1 O11 78.24(13) . . ?
O7 Dy1 O11 121.84(14) . . ?
O2 Dy1 O11 148.04(13) . . ?
O9 Dy1 O11 84.88(13) . . ?
O13 Dy1 O11 85.75(12) . . ?
O5 Dy1 O10 120.59(13) . . ?
O7 Dy1 O10 70.37(14) . . ?
O2 Dy1 O10 128.82(13) . . ?
O9 Dy1 O10 77.23(13) . . ?
O13 Dy1 O10 76.57(13) . . ?
O11 Dy1 O10 51.88(13) . . ?
O5 Dy1 O4 62.30(12) . . ?
O7 Dy1 O4 145.01(12) . . ?
O2 Dy1 O4 117.57(12) . . ?
O9 Dy1 O4 71.45(12) . . ?
O13 Dy1 O4 127.54(12) . . ?
O11 Dy1 O4 67.15(12) . . ?
O10 Dy1 O4 112.76(13) . . ?
O5 Dy1 O1 87.98(12) . . ?
O7 Dy1 O1 90.17(13) . . ?
O2 Dy1 O1 61.93(11) . . ?
O9 Dy1 O1 75.93(13) . . ?
O13 Dy1 O1 126.61(12) . . ?
O11 Dy1 O1 137.21(12) . . ?
O10 Dy1 O1 150.02(13) . . ?
O4 Dy1 O1 70.54(11) . . ?
O5 Dy1 N7 99.90(15) . . ?
O7 Dy1 N7 95.71(16) . . ?
O2 Dy1 N7 144.52(14) . . ?
O9 Dy1 N7 80.42(14) . . ?
O13 Dy1 N7 79.68(14) . . ?
O11 Dy1 N7 26.41(14) . . ?
O10 Dy1 N7 25.48(14) . . ?
O4 Dy1 N7 90.57(15) . . ?
O1 Dy1 N7 153.39(13) . . ?
O5 Dy1 Zn1 86.26(9) . . ?
O7 Dy1 Zn1 62.95(9) . . ?
O2 Dy1 Zn1 37.89(8) . . ?
O9 Dy1 Zn1 138.42(9) . . ?
O13 Dy1 Zn1 35.49(8) . . ?
O11 Dy1 Zn1 120.10(9) . . ?
O10 Dy1 Zn1 92.46(10) . . ?
O4 Dy1 Zn1 146.50(8) . . ?
O1 Dy1 Zn1 98.80(8) . . ?
N7 Dy1 Zn1 107.00(11) . . ?
O5 Dy1 Zn2 34.41(8) . . ?
O7 Dy1 Zn2 118.83(9) . . ?
O2 Dy1 Zn2 66.68(9) . . ?
O9 Dy1 Zn2 164.02(9) . . ?
O13 Dy1 Zn2 34.50(9) . . ?
O11 Dy1 Zn2 81.56(9) . . ?
O10 Dy1 Zn2 100.64(9) . . ?
O4 Dy1 Zn2 95.37(8) . . ?
O1 Dy1 Zn2 108.83(9) . . ?
N7 Dy1 Zn2 90.98(11) . . ?
Zn1 Dy1 Zn2 57.030(15) . . ?
O13 Zn2 O6 102.61(14) . . ?
O13 Zn2 O5 81.68(14) . . ?
O6 Zn2 O5 149.19(15) . . ?
O13 Zn2 N4 154.92(16) . . ?
O6 Zn2 N4 77.78(16) . . ?
O5 Zn2 N4 85.81(16) . . ?
O13 Zn2 N3 98.60(16) . 3_656 ?
O6 Zn2 N3 97.22(16) . 3_656 ?
O5 Zn2 N3 112.44(16) . 3_656 ?
N4 Zn2 N3 106.26(17) . 3_656 ?
O13 Zn2 Dy1 41.67(10) . . ?
O6 Zn2 Dy1 134.77(10) . . ?
O5 Zn2 Dy1 40.06(10) . . ?
N4 Zn2 Dy1 121.95(13) . . ?
N3 Zn2 Dy1 112.29(12) 3_656 . ?
O8 Zn1 O13 106.39(16) . . ?
O8 Zn1 O3 100.58(15) . . ?
O13 Zn1 O3 106.17(15) . . ?
O8 Zn1 N1 112.94(17) . . ?
O13 Zn1 N1 139.05(16) . . ?
O3 Zn1 N1 77.82(15) . . ?
O8 Zn1 O2 100.19(15) . . ?
O13 Zn1 O2 77.68(14) . . ?
O3 Zn1 O2 156.74(15) . . ?
N1 Zn1 O2 84.53(15) . . ?
O8 Zn1 Dy1 86.32(11) . . ?
O13 Zn1 Dy1 43.57(10) . . ?
O3 Zn1 Dy1 149.11(11) . . ?
N1 Zn1 Dy1 127.31(12) . . ?
O2 Zn1 Dy1 43.02(10) . . ?
C15 O5 Zn2 128.2(3) . . ?
C15 O5 Dy1 126.2(3) . . ?
Zn2 O5 Dy1 105.53(14) . . ?
C22 O6 Zn2 109.3(3) . . ?
C8 O3 Zn1 111.0(3) . . ?
C16 O4 C28 115.2(4) . . ?
C16 O4 Dy1 116.4(3) . . ?
C28 O4 Dy1 126.8(3) . . ?
C29 O7 Dy1 139.8(4) . . ?
C29 O8 Zn1 122.9(4) . . ?
N7 O11 Dy1 94.5(3) . . ?
C2 O1 C14 116.1(4) . . ?
C2 O1 Dy1 117.4(3) . . ?
C14 O1 Dy1 126.4(3) . . ?
Zn1 O13 Zn2 108.81(17) . . ?
Zn1 O13 Dy1 100.94(14) . . ?
Zn2 O13 Dy1 103.83(15) . . ?
N6 C24 C23 124.3(5) . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C7 117.3(5) . . ?
C1 C6 C7 123.2(5) . . ?
N7 O10 Dy1 95.2(3) . . ?
C1 O2 Zn1 126.9(3) . . ?
C1 O2 Dy1 128.6(3) . . ?
Zn1 O2 Dy1 99.09(14) . . ?
C21 N4 N5 115.9(5) . . ?
C21 N4 Zn2 130.7(4) . . ?
N5 N4 Zn2 113.3(3) . . ?
O6 C22 N5 128.1(5) . . ?
O6 C22 C23 117.3(5) . . ?
N5 C22 C23 114.5(5) . . ?
C31 N8 C32 122.4(5) . . ?
C31 N8 C33 121.2(5) . . ?
C32 N8 C33 116.5(5) . . ?
C16 C17 C18 119.0(5) . . ?
C7 N1 N2 116.7(4) . . ?
C7 N1 Zn1 128.4(4) . . ?
N2 N1 Zn1 114.6(3) . . ?
O7 C29 O8 124.9(5) . . ?
O7 C29 C30 117.7(5) . . ?
O8 C29 C30 117.4(5) . . ?
C3 C2 O1 125.5(5) . . ?
C3 C2 C1 121.5(5) . . ?
O1 C2 C1 113.1(4) . . ?
C22 N5 N4 108.5(4) . . ?
O10 N7 O11 118.5(5) . . ?
O10 N7 O12 122.9(6) . . ?
O11 N7 O12 118.7(6) . . ?
O10 N7 Dy1 59.4(3) . . ?
O11 N7 Dy1 59.1(3) . . ?
O12 N7 Dy1 176.9(5) . . ?
C19 C18 C17 119.9(5) . . ?
C5 C4 C3 119.1(5) . . ?
N1 C7 C6 124.9(5) . . ?
C27 N6 C24 116.9(5) . . ?
N4 C21 C20 122.8(5) . . ?
C15 C20 C19 118.6(5) . . ?
C15 C20 C21 124.1(5) . . ?
C19 C20 C21 117.3(5) . . ?
C26 C25 C23 119.0(6) . . ?
C8 N2 N1 108.9(4) . . ?
O9 C31 N8 125.4(6) . . ?
C17 C16 O4 124.8(5) . . ?
C17 C16 C15 122.8(5) . . ?
O4 C16 C15 112.4(5) . . ?
C4 C5 C6 121.9(6) . . ?
C24 C23 C25 117.6(5) . . ?
C24 C23 C22 119.7(5) . . ?
C25 C23 C22 122.6(5) . . ?
O5 C15 C20 124.8(5) . . ?
O5 C15 C16 117.3(5) . . ?
C20 C15 C16 118.0(5) . . ?
O2 C1 C6 123.8(5) . . ?
O2 C1 C2 117.7(5) . . ?
C6 C1 C2 118.4(5) . . ?
C2 C3 C4 120.0(5) . . ?
C31 O9 Dy1 130.2(4) . . ?
O3 C8 N2 127.3(5) . . ?
O3 C8 C9 116.7(5) . . ?
N2 C8 C9 116.0(5) . . ?
C18 C19 C20 121.7(6) . . ?
C25 C26 C27 118.3(6) . . ?
N6 C27 C26 123.9(6) . . ?
C13 N3 C10 118.1(5) . . ?
C13 N3 Zn2 123.7(4) . 3_656 ?
C10 N3 Zn2 117.4(4) . 3_656 ?
N3 C10 C9 123.3(5) . . ?
C10 C9 C11 117.2(5) . . ?
C10 C9 C8 117.7(5) . . ?
C11 C9 C8 125.0(5) . . ?
N3 C13 C12 122.2(5) . . ?
C13 C12 C11 119.3(6) . . ?
C12 C11 C9 119.8(5) . . ?

_refine_diff_density_max         0.958
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.134

# start Validation Reply Form
_vrf_PLAT910_                    
;
PROBLEM:  Missing # of FCF Reflection(s) Below Th(Min) ... 15 Note
RESPONSE: Theta min = 3.6560 deg. The theta value of the missing reflections
are less than 3.6560 deg. and therefore reflections were excluded.                                          
;
# end Validation Reply Form

####################################################################### 
# 
# 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_gaogsh_1103
_database_code_depnum_ccdc_archive 'CCDC 1855989'
loop_
_audit_author_name
_audit_author_address
a-c
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H82 N16 O30 Tb2 Zn4'
_chemical_formula_weight         2206.83

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3680(5)
_cell_length_b                   20.0757(7)
_cell_length_c                   14.4606(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.601(3)
_cell_angle_gamma                90
_cell_volume                     4169.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    3844
_cell_measurement_theta_min      3.7210
_cell_measurement_theta_max      27.5830

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    2.897
_shelx_estimated_absorpt_T_min   0.467
_shelx_estimated_absorpt_T_max   0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99020
_exptl_absorpt_correction_T_max  1.00000
_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   ?
_diffrn_ambient_temperature      173.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_reflns_number            17156
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.348
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8203
_reflns_number_gt                6075
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_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_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+0.1930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8203
_refine_ls_number_parameters     566
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.19299(2) 0.11766(2) 0.26125(2) 0.02329(8) Uani 1 1 d . . . . .
Zn2 Zn 0.26864(4) 0.00408(3) 0.09689(4) 0.02255(14) Uani 1 1 d . . . . .
Zn1 Zn 0.33002(4) 0.16154(3) 0.08373(4) 0.02330(15) Uani 1 1 d . . . . .
O13 O 0.3202(2) 0.08327(17) 0.1690(2) 0.0219(8) Uani 1 1 d D . . . .
O6 O 0.3344(2) 0.01204(18) -0.0253(2) 0.0304(9) Uani 1 1 d . . . . .
O5 O 0.1555(2) 0.02314(17) 0.1742(2) 0.0251(8) Uani 1 1 d . . . . .
O11 O 0.3276(2) 0.1145(2) 0.3747(3) 0.0367(10) Uani 1 1 d . . . . .
O4 O 0.0546(2) 0.04523(17) 0.3129(2) 0.0283(9) Uani 1 1 d . . . . .
O1 O 0.0361(2) 0.17200(18) 0.2008(2) 0.0297(9) Uani 1 1 d . . . . .
O10 O 0.2415(2) 0.02545(18) 0.3676(3) 0.0355(9) Uani 1 1 d . U . . .
O3 O 0.4469(2) 0.14639(17) 0.0111(2) 0.0255(8) Uani 1 1 d . . . . .
C24 C 0.4466(4) -0.0402(3) -0.1646(4) 0.0339(14) Uani 1 1 d . . . . .
H24 H 0.4752 -0.0261 -0.1096 0.041 Uiso 1 1 calc R U . . .
N4 N 0.1774(3) -0.0427(2) 0.0065(3) 0.0275(10) Uani 1 1 d . . . . .
O8 O 0.3701(2) 0.23832(18) 0.1614(2) 0.0312(9) Uani 1 1 d . . . . .
C6 C 0.1309(3) 0.2274(2) -0.0172(3) 0.0232(12) Uani 1 1 d . . . . .
N1 N 0.2877(2) 0.1892(2) -0.0489(3) 0.0224(10) Uani 1 1 d . . . . .
O2 O 0.1871(2) 0.16005(17) 0.1103(2) 0.0249(8) Uani 1 1 d . . . . .
O9 O 0.1311(2) 0.16684(18) 0.3945(2) 0.0330(9) Uani 1 1 d . . . . .
N5 N 0.2157(3) -0.0587(2) -0.0791(3) 0.0306(11) Uani 1 1 d . . . . .
C20 C 0.0400(3) -0.0482(3) 0.0997(4) 0.0267(12) Uani 1 1 d . . . . .
N2 N 0.3547(3) 0.1795(2) -0.1155(3) 0.0262(10) Uani 1 1 d . . . . .
C3 C -0.0357(3) 0.2403(3) 0.0772(4) 0.0295(13) Uani 1 1 d . . . . .
H3 H -0.0914 0.2437 0.1082 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0262(3) 0.2712(3) -0.0079(4) 0.0331(14) Uani 1 1 d . . . . .
H4 H -0.0745 0.2968 -0.0332 0.040 Uiso 1 1 calc R U . . .
N8 N 0.1302(3) 0.2329(2) 0.5227(3) 0.0315(11) Uani 1 1 d . . . . .
C7 C 0.2107(3) 0.2177(2) -0.0751(4) 0.0258(12) Uani 1 1 d . . . . .
H7 H 0.2061 0.2332 -0.1356 0.031 Uiso 1 1 calc R U . . .
C2 C 0.0372(3) 0.2047(3) 0.1153(4) 0.0267(12) Uani 1 1 d . . . . .
O7 O 0.2644(2) 0.22317(18) 0.2698(2) 0.0325(9) Uani 1 1 d . . . . .
C5 C 0.0552(3) 0.2638(3) -0.0544(4) 0.0292(13) Uani 1 1 d . . . . .
H5A H 0.0604 0.2835 -0.1122 0.035 Uiso 1 1 calc R U . . .
N7 N 0.3121(4) 0.0562(3) 0.4022(3) 0.0460(13) Uani 1 1 d D U . . .
C15 C 0.0731(3) -0.0076(2) 0.1718(4) 0.0222(12) Uani 1 1 d . . . . .
C22 C 0.2965(4) -0.0277(3) -0.0847(4) 0.0274(12) Uani 1 1 d . . . . .
C23 C 0.3496(3) -0.0424(3) -0.1696(4) 0.0294(13) Uani 1 1 d . . . . .
C21 C 0.0921(3) -0.0619(3) 0.0168(4) 0.0275(12) Uani 1 1 d . . . . .
H21 H 0.0627 -0.0855 -0.0311 0.033 Uiso 1 1 calc R U . . .
C18 C -0.1020(4) -0.0676(3) 0.1821(4) 0.0398(15) Uani 1 1 d . . . . .
H18 H -0.1602 -0.0877 0.1851 0.048 Uiso 1 1 calc R U . . .
N6 N 0.5011(3) -0.0571(2) -0.2347(3) 0.0378(12) Uani 1 1 d . . . . .
C14 C -0.0533(3) 0.1679(3) 0.2449(4) 0.0394(15) Uani 1 1 d . . . . .
H14A H -0.0968 0.1445 0.2051 0.059 Uiso 1 1 calc R U . . .
H14B H -0.0762 0.2120 0.2561 0.059 Uiso 1 1 calc R U . . .
H14C H -0.0461 0.1445 0.3025 0.059 Uiso 1 1 calc R U . . .
C31 C 0.1589(4) 0.2161(3) 0.4407(4) 0.0327(14) Uani 1 1 d . . . . .
H31 H 0.2038 0.2430 0.4146 0.039 Uiso 1 1 calc R U . . .
C1 C 0.1219(3) 0.1971(2) 0.0697(3) 0.0214(11) Uani 1 1 d . . . . .
C9 C 0.5085(3) 0.1359(2) -0.1382(3) 0.0229(12) Uani 1 1 d . . . . .
C17 C -0.0695(3) -0.0281(3) 0.2540(4) 0.0348(14) Uani 1 1 d . . . . .
H17 H -0.1046 -0.0223 0.3064 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3073(4) -0.0638(3) -0.2505(4) 0.0469(18) Uani 1 1 d . . . . .
H25 H 0.2428 -0.0676 -0.2550 0.056 Uiso 1 1 calc R U . . .
C32 C 0.0609(4) 0.1936(3) 0.5696(4) 0.058(2) Uani 1 1 d . . . . .
H32A H 0.0386 0.1588 0.5293 0.087 Uiso 1 1 calc R U . . .
H32B H 0.0099 0.2218 0.5859 0.087 Uiso 1 1 calc R U . . .
H32C H 0.0885 0.1744 0.6246 0.087 Uiso 1 1 calc R U . . .
C8 C 0.4320(3) 0.1557(2) -0.0747(4) 0.0243(12) Uani 1 1 d . . . . .
C26 C 0.3611(4) -0.0800(4) -0.3257(4) 0.060(2) Uani 1 1 d . . . . .
H26 H 0.3338 -0.0920 -0.3823 0.072 Uiso 1 1 calc R U . . .
C29 C 0.3303(3) 0.2548(3) 0.2354(4) 0.0305(13) Uani 1 1 d . . . . .
O14 O 0.2839(3) 0.1809(2) 0.7002(3) 0.0489(12) Uani 1 1 d . . . . .
O12 O 0.3679(4) 0.0256(3) 0.4648(4) 0.0903(17) Uani 1 1 d D . . . .
C27 C 0.4584(4) -0.0775(4) -0.3131(4) 0.0556(19) Uani 1 1 d . . . . .
H27 H 0.4950 -0.0907 -0.3618 0.067 Uiso 1 1 calc R U . . .
C16 C 0.0154(3) 0.0024(3) 0.2470(4) 0.0257(12) Uani 1 1 d . . . . .
C30 C 0.3652(4) 0.3158(3) 0.2837(4) 0.0370(14) Uani 1 1 d . . . . .
H30A H 0.4236 0.3062 0.3149 0.056 Uiso 1 1 calc R U . . .
H30B H 0.3208 0.3298 0.3281 0.056 Uiso 1 1 calc R U . . .
H30C H 0.3738 0.3506 0.2393 0.056 Uiso 1 1 calc R U . . .
C19 C -0.0482(3) -0.0771(3) 0.1058(4) 0.0371(15) Uani 1 1 d . . . . .
H19 H -0.0711 -0.1033 0.0572 0.045 Uiso 1 1 calc R U . . .
C28 C 0.0265(4) 0.0332(3) 0.4072(4) 0.0409(15) Uani 1 1 d . . . . .
H28A H 0.0306 -0.0136 0.4204 0.061 Uiso 1 1 calc R U . . .
H28B H -0.0365 0.0479 0.4140 0.061 Uiso 1 1 calc R U . . .
H28C H 0.0668 0.0573 0.4493 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1668(4) 0.2917(3) 0.5720(4) 0.0475(16) Uani 1 1 d . . . . .
H33A H 0.1966 0.2780 0.6292 0.071 Uiso 1 1 calc R U . . .
H33B H 0.1166 0.3216 0.5847 0.071 Uiso 1 1 calc R U . . .
H33C H 0.2112 0.3139 0.5344 0.071 Uiso 1 1 calc R U . . .
C35 C 0.2968(4) 0.1209(4) 0.6502(5) 0.062(2) Uani 1 1 d . . . . .
H35A H 0.2706 0.1256 0.5888 0.093 Uiso 1 1 calc R U . . .
H35B H 0.2665 0.0849 0.6811 0.093 Uiso 1 1 calc R U . . .
H35C H 0.3622 0.1115 0.6469 0.093 Uiso 1 1 calc R U . . .
O15 O 0.1905(4) 0.9308(3) 0.5150(5) 0.100(2) Uani 1 1 d . . . . .
H15 H 0.1689 0.9585 0.4786 0.150 Uiso 1 1 calc R U . . .
C34 C 0.1911(5) 0.8692(3) 0.4733(7) 0.093(3) Uani 1 1 d . . . . .
H34A H 0.1763 0.8356 0.5178 0.140 Uiso 1 1 calc R U . . .
H34B H 0.2517 0.8606 0.4496 0.140 Uiso 1 1 calc R U . . .
H34C H 0.1456 0.8683 0.4233 0.140 Uiso 1 1 calc R U . . .
C10 C 0.5776(3) 0.0943(2) -0.1041(4) 0.0248(12) Uani 1 1 d . . . . .
H10 H 0.5763 0.0822 -0.0421 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6484(3) 0.0885(3) -0.2445(4) 0.0303(13) Uani 1 1 d . . . . .
H13A H 0.6950 0.0716 -0.2812 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5840(3) 0.1310(3) -0.2830(4) 0.0405(16) Uani 1 1 d . . . . .
H12 H 0.5887 0.1446 -0.3442 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5122(3) 0.1537(3) -0.2305(4) 0.0353(15) Uani 1 1 d . . . . .
H11 H 0.4662 0.1809 -0.2570 0.042 Uiso 1 1 calc R U . . .
N3 N 0.6463(2) 0.0704(2) -0.1549(3) 0.0212(9) Uani 1 1 d . . . . .
H13 H 0.3777(19) 0.073(2) 0.193(3) 0.038(16) Uiso 1 1 d D . . . .
H14 H 0.307(3) 0.179(3) 0.757(4) 0.039(18) Uiso 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
Tb1 O5 2.332(3) . ?
Tb1 O2 2.343(3) . ?
Tb1 O7 2.355(3) . ?
Tb1 O9 2.362(3) . ?
Tb1 O13 2.394(3) . ?
Tb1 O10 2.494(4) . ?
Tb1 O11 2.501(4) . ?
Tb1 O4 2.590(3) . ?
Tb1 O1 2.631(3) . ?
Tb1 Zn1 3.3948(6) . ?
Tb1 Zn2 3.4892(6) . ?
Zn2 O13 2.030(3) . ?
Zn2 O6 2.034(3) . ?
Zn2 O5 2.035(3) . ?
Zn2 N4 2.053(4) . ?
Zn2 N3 2.091(4) 3_655 ?
Zn1 O8 1.984(4) . ?
Zn1 O13 2.005(3) . ?
Zn1 O3 2.028(3) . ?
Zn1 N1 2.071(4) . ?
Zn1 O2 2.100(3) . ?
O6 C22 1.281(6) . ?
O5 C15 1.335(5) . ?
O11 N7 1.259(6) . ?
O4 C16 1.390(6) . ?
O4 C28 1.453(6) . ?
O1 C2 1.400(6) . ?
O1 C14 1.453(5) . ?
O10 N7 1.277(6) . ?
O3 C8 1.268(6) . ?
C24 N6 1.341(6) . ?
C24 C23 1.394(7) . ?
N4 C21 1.298(6) . ?
N4 N5 1.406(5) . ?
O8 C29 1.271(6) . ?
C6 C1 1.405(7) . ?
C6 C5 1.406(6) . ?
C6 C7 1.452(6) . ?
N1 C7 1.293(6) . ?
N1 N2 1.395(5) . ?
O2 C1 1.321(5) . ?
O9 C31 1.252(6) . ?
N5 C22 1.322(6) . ?
C20 C15 1.396(7) . ?
C20 C19 1.399(7) . ?
C20 C21 1.457(7) . ?
N2 C8 1.331(6) . ?
C3 C2 1.371(7) . ?
C3 C4 1.389(7) . ?
C4 C5 1.373(6) . ?
N8 C31 1.310(6) . ?
N8 C32 1.452(6) . ?
N8 C33 1.470(6) . ?
C2 C1 1.409(6) . ?
O7 C29 1.254(5) . ?
N7 O12 1.341(6) . ?
C15 C16 1.400(7) . ?
C22 C23 1.493(7) . ?
C23 C25 1.373(7) . ?
C18 C17 1.378(7) . ?
C18 C19 1.378(7) . ?
N6 C27 1.338(7) . ?
C9 C10 1.378(6) . ?
C9 C11 1.385(7) . ?
C9 C8 1.505(6) . ?
C17 C16 1.373(6) . ?
C25 C26 1.391(7) . ?
C26 C27 1.405(7) . ?
C29 C30 1.490(7) . ?
O14 C35 1.420(7) . ?
O15 C34 1.377(8) . ?
C10 N3 1.336(5) . ?
C13 N3 1.347(6) . ?
C13 C12 1.367(7) . ?
C12 C11 1.375(6) . ?
N3 Zn2 2.091(4) 3_655 ?

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
O5 Tb1 O2 77.92(12) . . ?
O5 Tb1 O7 148.63(11) . . ?
O2 Tb1 O7 74.13(12) . . ?
O5 Tb1 O9 133.96(11) . . ?
O2 Tb1 O9 127.17(12) . . ?
O7 Tb1 O9 75.80(11) . . ?
O5 Tb1 O13 68.47(11) . . ?
O2 Tb1 O13 66.04(11) . . ?
O7 Tb1 O13 87.16(11) . . ?
O9 Tb1 O13 152.38(11) . . ?
O5 Tb1 O10 77.61(12) . . ?
O2 Tb1 O10 147.87(11) . . ?
O7 Tb1 O10 121.43(13) . . ?
O9 Tb1 O10 84.95(12) . . ?
O13 Tb1 O10 85.71(11) . . ?
O5 Tb1 O11 119.76(12) . . ?
O2 Tb1 O11 128.85(11) . . ?
O7 Tb1 O11 70.16(13) . . ?
O9 Tb1 O11 77.14(12) . . ?
O13 Tb1 O11 76.68(11) . . ?
O10 Tb1 O11 51.64(12) . . ?
O5 Tb1 O4 62.04(10) . . ?
O2 Tb1 O4 117.68(11) . . ?
O7 Tb1 O4 145.74(11) . . ?
O9 Tb1 O4 71.92(11) . . ?
O13 Tb1 O4 127.07(11) . . ?
O10 Tb1 O4 66.97(11) . . ?
O11 Tb1 O4 112.50(12) . . ?
O5 Tb1 O1 88.58(11) . . ?
O2 Tb1 O1 62.06(10) . . ?
O7 Tb1 O1 90.70(12) . . ?
O9 Tb1 O1 76.06(11) . . ?
O13 Tb1 O1 126.49(11) . . ?
O10 Tb1 O1 137.27(11) . . ?
O11 Tb1 O1 150.18(12) . . ?
O4 Tb1 O1 70.81(11) . . ?
O5 Tb1 Zn1 86.16(8) . . ?
O2 Tb1 Zn1 37.59(7) . . ?
O7 Tb1 Zn1 62.96(8) . . ?
O9 Tb1 Zn1 138.45(9) . . ?
O13 Tb1 Zn1 35.48(8) . . ?
O10 Tb1 Zn1 120.08(8) . . ?
O11 Tb1 Zn1 92.76(8) . . ?
O4 Tb1 Zn1 146.08(8) . . ?
O1 Tb1 Zn1 98.67(7) . . ?
O5 Tb1 Zn2 34.12(7) . . ?
O2 Tb1 Zn2 66.82(8) . . ?
O7 Tb1 Zn2 118.69(8) . . ?
O9 Tb1 Zn2 163.90(9) . . ?
O13 Tb1 Zn2 34.40(8) . . ?
O10 Tb1 Zn2 81.26(9) . . ?
O11 Tb1 Zn2 100.39(9) . . ?
O4 Tb1 Zn2 94.91(8) . . ?
O1 Tb1 Zn2 108.96(8) . . ?
Zn1 Tb1 Zn2 57.057(14) . . ?
O13 Zn2 O6 102.32(14) . . ?
O13 Zn2 O5 81.72(12) . . ?
O6 Zn2 O5 149.36(14) . . ?
O13 Zn2 N4 154.56(15) . . ?
O6 Zn2 N4 77.68(15) . . ?
O5 Zn2 N4 85.99(14) . . ?
O13 Zn2 N3 98.80(14) . 3_655 ?
O6 Zn2 N3 97.12(15) . 3_655 ?
O5 Zn2 N3 112.41(14) . 3_655 ?
N4 Zn2 N3 106.48(16) . 3_655 ?
O13 Zn2 Tb1 41.78(8) . . ?
O6 Zn2 Tb1 134.57(10) . . ?
O5 Zn2 Tb1 40.00(9) . . ?
N4 Zn2 Tb1 121.83(11) . . ?
N3 Zn2 Tb1 112.56(11) 3_655 . ?
O8 Zn1 O13 106.55(14) . . ?
O8 Zn1 O3 100.27(13) . . ?
O13 Zn1 O3 105.94(13) . . ?
O8 Zn1 N1 112.92(15) . . ?
O13 Zn1 N1 139.07(15) . . ?
O3 Zn1 N1 77.70(14) . . ?
O8 Zn1 O2 100.23(13) . . ?
O13 Zn1 O2 77.90(12) . . ?
O3 Zn1 O2 157.01(14) . . ?
N1 Zn1 O2 84.81(13) . . ?
O8 Zn1 Tb1 86.48(9) . . ?
O13 Zn1 Tb1 43.87(9) . . ?
O3 Zn1 Tb1 149.17(10) . . ?
N1 Zn1 Tb1 127.45(10) . . ?
O2 Zn1 Tb1 42.89(9) . . ?
Zn1 O13 Zn2 109.18(15) . . ?
Zn1 O13 Tb1 100.65(13) . . ?
Zn2 O13 Tb1 103.82(12) . . ?
C22 O6 Zn2 109.5(3) . . ?
C15 O5 Zn2 128.3(3) . . ?
C15 O5 Tb1 125.6(3) . . ?
Zn2 O5 Tb1 105.88(13) . . ?
N7 O11 Tb1 95.2(3) . . ?
C16 O4 C28 115.0(4) . . ?
C16 O4 Tb1 116.7(3) . . ?
C28 O4 Tb1 126.9(3) . . ?
C2 O1 C14 116.4(4) . . ?
C2 O1 Tb1 117.2(3) . . ?
C14 O1 Tb1 126.2(3) . . ?
N7 O10 Tb1 95.0(3) . . ?
C8 O3 Zn1 111.4(3) . . ?
N6 C24 C23 123.8(5) . . ?
C21 N4 N5 115.3(4) . . ?
C21 N4 Zn2 130.6(4) . . ?
N5 N4 Zn2 114.0(3) . . ?
C29 O8 Zn1 123.3(3) . . ?
C1 C6 C5 118.6(4) . . ?
C1 C6 C7 123.5(4) . . ?
C5 C6 C7 117.6(5) . . ?
C7 N1 N2 117.4(4) . . ?
C7 N1 Zn1 128.1(3) . . ?
N2 N1 Zn1 114.3(3) . . ?
C1 O2 Zn1 126.6(3) . . ?
C1 O2 Tb1 128.7(3) . . ?
Zn1 O2 Tb1 99.52(13) . . ?
C31 O9 Tb1 130.0(3) . . ?
C22 N5 N4 108.1(4) . . ?
C15 C20 C19 119.0(5) . . ?
C15 C20 C21 123.6(4) . . ?
C19 C20 C21 117.4(5) . . ?
C8 N2 N1 109.1(4) . . ?
C2 C3 C4 119.8(5) . . ?
C5 C4 C3 119.5(5) . . ?
C31 N8 C32 121.4(5) . . ?
C31 N8 C33 121.9(5) . . ?
C32 N8 C33 116.7(4) . . ?
N1 C7 C6 124.9(5) . . ?
C3 C2 O1 124.9(4) . . ?
C3 C2 C1 121.9(5) . . ?
O1 C2 C1 113.2(4) . . ?
C29 O7 Tb1 140.1(3) . . ?
C4 C5 C6 122.0(5) . . ?
O11 N7 O10 118.2(5) . . ?
O11 N7 O12 122.1(6) . . ?
O10 N7 O12 119.7(6) . . ?
O5 C15 C20 125.0(4) . . ?
O5 C15 C16 117.1(4) . . ?
C20 C15 C16 117.9(4) . . ?
O6 C22 N5 127.6(5) . . ?
O6 C22 C23 117.1(5) . . ?
N5 C22 C23 115.2(5) . . ?
C25 C23 C24 118.2(5) . . ?
C25 C23 C22 122.5(5) . . ?
C24 C23 C22 119.0(5) . . ?
N4 C21 C20 123.1(5) . . ?
C17 C18 C19 119.8(5) . . ?
C27 N6 C24 117.0(5) . . ?
O9 C31 N8 125.5(5) . . ?
O2 C1 C6 124.0(4) . . ?
O2 C1 C2 117.6(5) . . ?
C6 C1 C2 118.3(4) . . ?
C10 C9 C11 117.1(5) . . ?
C10 C9 C8 118.2(5) . . ?
C11 C9 C8 124.6(4) . . ?
C16 C17 C18 119.0(5) . . ?
C23 C25 C26 119.7(5) . . ?
O3 C8 N2 127.0(4) . . ?
O3 C8 C9 116.9(4) . . ?
N2 C8 C9 116.0(5) . . ?
C25 C26 C27 117.6(6) . . ?
O7 C29 O8 124.4(5) . . ?
O7 C29 C30 118.6(5) . . ?
O8 C29 C30 117.0(5) . . ?
N6 C27 C26 123.5(5) . . ?
C17 C16 O4 124.7(5) . . ?
C17 C16 C15 122.6(5) . . ?
O4 C16 C15 112.6(4) . . ?
C18 C19 C20 121.5(5) . . ?
N3 C10 C9 123.9(5) . . ?
N3 C13 C12 121.8(5) . . ?
C13 C12 C11 119.5(5) . . ?
C12 C11 C9 119.7(5) . . ?
C10 N3 C13 117.9(4) . . ?
C10 N3 Zn2 118.0(3) . 3_655 ?
C13 N3 Zn2 123.4(3) . 3_655 ?

_refine_diff_density_max         0.957
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.130

# start Validation Reply Form
_vrf_PLAT910_                    
;
PROBLEM:  Missing # of FCF Reflection(s) Below Th(Min) ...    17 Note
RESPONSE: Theta min = 3.7210 deg. The theta value of the missing reflections
are less than 3.7210 deg. and therefore reflections were excluded.                                          
;
# end Validation Reply Form

####################################################################### 
# 
# 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_exp_929
_database_code_depnum_ccdc_archive 'CCDC 1855988'
loop_
_audit_author_name
_audit_author_address
a-c
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H82 N16 Nd2 O30 Zn4'
_chemical_formula_weight         2177.47

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1749(5)
_cell_length_b                   20.1220(8)
_cell_length_c                   14.5410(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.984(3)
_cell_angle_gamma                90
_cell_volume                     4145.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7599
_cell_measurement_theta_min      3.9260
_cell_measurement_theta_max      28.4530

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             2188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.460
_shelx_estimated_absorpt_T_min   0.480
_shelx_estimated_absorpt_T_max   0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_reflns_number            21851
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.345
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8155
_reflns_number_gt                6747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8155
_refine_ls_number_parameters     563
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.80809(2) 0.61728(2) 0.23633(2) 0.01102(8) Uani 1 1 d . . . . .
Zn2 Zn 0.73522(3) 0.50523(3) 0.40379(4) 0.01617(13) Uani 1 1 d . . . . .
Zn1 Zn 0.66965(3) 0.66166(3) 0.41399(4) 0.01684(13) Uani 1 1 d . . . . .
O2 O 0.8146(2) 0.65975(15) 0.3891(2) 0.0186(7) Uani 1 1 d . . . . .
O13 O 0.6800(2) 0.58285(15) 0.3314(2) 0.0173(7) Uani 1 1 d D . . . .
O5 O 0.8487(2) 0.52304(15) 0.3255(2) 0.0192(7) Uani 1 1 d . . . . .
O11 O 0.7569(2) 0.52525(16) 0.1293(2) 0.0240(8) Uani 1 1 d . U . . .
O7 O 0.7387(2) 0.72552(16) 0.2313(2) 0.0229(7) Uani 1 1 d . . . . .
O4 O 0.9494(2) 0.54450(16) 0.1859(2) 0.0211(7) Uani 1 1 d . . . . .
O1 O 0.9676(2) 0.67228(16) 0.2996(2) 0.0197(7) Uani 1 1 d . . . . .
O9 O 0.8724(2) 0.66763(16) 0.1029(2) 0.0249(8) Uani 1 1 d . . . . .
O3 O 0.5510(2) 0.64603(16) 0.4856(2) 0.0202(7) Uani 1 1 d . . . . .
O10 O 0.6699(2) 0.61621(17) 0.1266(2) 0.0241(8) Uani 1 1 d . U . . .
O8 O 0.6275(2) 0.73709(16) 0.3349(2) 0.0226(7) Uani 1 1 d . . . . .
O6 O 0.6715(2) 0.51371(16) 0.5254(2) 0.0228(7) Uani 1 1 d . . . . .
O14 O 0.7149(2) 0.68236(18) 0.7935(2) 0.0311(8) Uani 1 1 d . . . . .
H14 H 0.6976 0.6775 0.7381 0.047 Uiso 1 1 calc R U . . .
N1 N 0.7117(2) 0.69087(18) 0.5445(3) 0.0171(8) Uani 1 1 d . . . . .
N4 N 0.8293(3) 0.45708(19) 0.4930(3) 0.0216(9) Uani 1 1 d . . . . .
N2 N 0.6437(3) 0.68167(19) 0.6107(3) 0.0196(9) Uani 1 1 d . . . . .
N3 N 0.3511(2) 0.56979(18) 0.6522(3) 0.0161(8) Uani 1 1 d . . . . .
C1 C 0.8793(3) 0.6977(2) 0.4285(3) 0.0152(9) Uani 1 1 d . . . . .
N8 N 0.8675(3) 0.7334(2) -0.0248(3) 0.0244(9) Uani 1 1 d . . . . .
N5 N 0.7905(3) 0.4413(2) 0.5767(3) 0.0230(9) Uani 1 1 d . . . . .
N6 N 0.5031(3) 0.4419(2) 0.7325(3) 0.0273(10) Uani 1 1 d . . . . .
C29 C 0.6694(3) 0.7550(2) 0.2629(3) 0.0202(10) Uani 1 1 d . . . . .
N7 N 0.6849(3) 0.5581(3) 0.0983(3) 0.0390(11) Uani 1 1 d . U . . .
O15 O 0.8091(3) 0.4322(2) -0.0028(3) 0.0466(11) Uani 1 1 d . . . . .
H15 H 0.8038 0.4603 0.0395 0.070 Uiso 1 1 calc R U . . .
C6 C 0.8706(3) 0.7289(2) 0.5146(3) 0.0184(10) Uani 1 1 d . . . . .
C2 C 0.9660(3) 0.7052(2) 0.3835(3) 0.0174(10) Uani 1 1 d . . . . .
C15 C 0.9310(3) 0.4915(2) 0.3270(3) 0.0178(10) Uani 1 1 d . . . . .
C7 C 0.7891(3) 0.7193(2) 0.5714(3) 0.0172(10) Uani 1 1 d . . . . .
H7 H 0.7934 0.7352 0.6329 0.021 Uiso 1 1 calc R U . . .
C31 C 0.8416(3) 0.7171(2) 0.0584(3) 0.0221(11) Uani 1 1 d . . . . .
H31 H 0.7965 0.7446 0.0867 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5656(3) 0.6568(2) 0.5715(3) 0.0177(10) Uani 1 1 d . . . . .
C20 C 0.9655(3) 0.4503(2) 0.3980(3) 0.0196(10) Uani 1 1 d . . . . .
C28 C 0.9779(4) 0.5345(3) 0.0932(3) 0.0279(12) Uani 1 1 d . . . . .
H28A H 0.9347 0.5584 0.0507 0.042 Uiso 1 1 calc R U . . .
H28B H 0.9760 0.4869 0.0787 0.042 Uiso 1 1 calc R U . . .
H28C H 1.0422 0.5513 0.0868 0.042 Uiso 1 1 calc R U . . .
C22 C 0.7098(3) 0.4734(2) 0.5846(3) 0.0215(11) Uani 1 1 d . . . . .
C23 C 0.6571(3) 0.4575(2) 0.6678(3) 0.0209(10) Uani 1 1 d . . . . .
C16 C 0.9882(3) 0.5008(2) 0.2507(3) 0.0193(10) Uani 1 1 d . . . . .
C5 C 0.9469(3) 0.7656(2) 0.5524(3) 0.0203(10) Uani 1 1 d . . . . .
H5A H 0.9414 0.7857 0.6111 0.024 Uiso 1 1 calc R U . . .
C14 C 1.0589(3) 0.6660(2) 0.2587(4) 0.0237(11) Uani 1 1 d . . . . .
H14A H 1.1027 0.6432 0.3019 0.036 Uiso 1 1 calc R U . . .
H14B H 1.0835 0.7103 0.2450 0.036 Uiso 1 1 calc R U . . .
H14C H 1.0524 0.6402 0.2017 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4825(3) 0.6589(2) 0.7246(3) 0.0226(11) Uani 1 1 d . . . . .
H11 H 0.5273 0.6895 0.7499 0.027 Uiso 1 1 calc R U . . .
C21 C 0.9141(3) 0.4374(2) 0.4806(3) 0.0204(10) Uani 1 1 d . . . . .
H21 H 0.9451 0.4129 0.5286 0.024 Uiso 1 1 calc R U . . .
C9 C 0.4884(3) 0.6374(2) 0.6341(3) 0.0191(10) Uani 1 1 d . . . . .
C12 C 0.4108(3) 0.6353(2) 0.7774(3) 0.0250(11) Uani 1 1 d . . . . .
H12 H 0.4056 0.6497 0.8392 0.030 Uiso 1 1 calc R U . . .
C19 C 1.0547(3) 0.4205(2) 0.3909(4) 0.0258(11) Uani 1 1 d . . . . .
H19 H 1.0791 0.3940 0.4404 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3470(3) 0.5909(2) 0.7398(3) 0.0231(11) Uani 1 1 d . . . . .
H13 H 0.2983 0.5745 0.7769 0.028 Uiso 1 1 calc R U . . .
C3 C 1.0402(3) 0.7420(2) 0.4214(3) 0.0220(11) Uani 1 1 d . . . . .
H3 H 1.0976 0.7463 0.3901 0.026 Uiso 1 1 calc R U . . .
C24 C 0.5582(3) 0.4612(2) 0.6643(3) 0.0257(11) Uani 1 1 d . . . . .
H24 H 0.5282 0.4785 0.6100 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4204(3) 0.5940(2) 0.6008(3) 0.0165(10) Uani 1 1 d . . . . .
H10 H 0.4226 0.5804 0.5384 0.020 Uiso 1 1 calc R U . . .
C4 C 1.0293(3) 0.7729(2) 0.5065(3) 0.0224(11) Uani 1 1 d . . . . .
H4 H 1.0792 0.7991 0.5327 0.027 Uiso 1 1 calc R U . . .
C30 C 0.6304(3) 0.8145(2) 0.2129(4) 0.0270(12) Uani 1 1 d . . . . .
H30A H 0.6823 0.8439 0.1965 0.040 Uiso 1 1 calc R U . . .
H30B H 0.5874 0.8384 0.2525 0.040 Uiso 1 1 calc R U . . .
H30C H 0.5960 0.8000 0.1568 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7002(3) 0.4327(3) 0.7479(4) 0.0285(12) Uani 1 1 d . . . . .
H25 H 0.7670 0.4291 0.7532 0.034 Uiso 1 1 calc R U . . .
C18 C 1.1075(3) 0.4288(2) 0.3144(4) 0.0269(12) Uani 1 1 d . . . . .
H18 H 1.1665 0.4068 0.3102 0.032 Uiso 1 1 calc R U . . .
C26 C 0.6448(3) 0.4131(3) 0.8202(4) 0.0301(12) Uani 1 1 d . . . . .
H26 H 0.6729 0.3968 0.8760 0.036 Uiso 1 1 calc R U . . .
C17 C 1.0741(3) 0.4695(2) 0.2428(3) 0.0231(11) Uani 1 1 d . . . . .
H17 H 1.1100 0.4757 0.1894 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5478(4) 0.4179(3) 0.8087(4) 0.0319(13) Uani 1 1 d . . . . .
H27 H 0.5102 0.4034 0.8577 0.038 Uiso 1 1 calc R U . . .
C33 C 0.8292(4) 0.7922(3) -0.0713(4) 0.0335(13) Uani 1 1 d . . . . .
H33A H 0.7961 0.7789 -0.1287 0.050 Uiso 1 1 calc R U . . .
H33B H 0.8808 0.8226 -0.0852 0.050 Uiso 1 1 calc R U . . .
H33C H 0.7849 0.8145 -0.0313 0.050 Uiso 1 1 calc R U . . .
O12 O 0.6174(4) 0.5249(3) 0.0290(4) 0.0934(19) Uani 1 1 d . . . . .
C32 C 0.9348(4) 0.6945(3) -0.0752(4) 0.0370(14) Uani 1 1 d . . . . .
H32A H 0.9599 0.6587 -0.0359 0.055 Uiso 1 1 calc R U . . .
H32B H 0.9867 0.7232 -0.0937 0.055 Uiso 1 1 calc R U . . .
H32C H 0.9033 0.6755 -0.1302 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6973(4) 0.6226(3) 0.8429(4) 0.0391(14) Uani 1 1 d . . . . .
H35A H 0.7081 0.5842 0.8031 0.059 Uiso 1 1 calc R U . . .
H35B H 0.6317 0.6223 0.8622 0.059 Uiso 1 1 calc R U . . .
H35C H 0.7399 0.6202 0.8973 0.059 Uiso 1 1 calc R U . . .
C34 C 0.8140(5) 0.3689(3) 0.0349(5) 0.0503(17) Uani 1 1 d . . . . .
H34A H 0.8351 0.3375 -0.0116 0.075 Uiso 1 1 calc R U . . .
H34B H 0.7515 0.3558 0.0552 0.075 Uiso 1 1 calc R U . . .
H34C H 0.8590 0.3689 0.0876 0.075 Uiso 1 1 calc R U . . .
H16 H 0.6159(14) 0.575(2) 0.309(3) 0.023(13) Uiso 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
Nd1 O5 2.358(3) . ?
Nd1 O2 2.379(3) . ?
Nd1 O7 2.390(3) . ?
Nd1 O9 2.397(3) . ?
Nd1 O13 2.421(3) . ?
Nd1 O10 2.483(3) . ?
Nd1 O11 2.510(3) . ?
Nd1 O4 2.607(3) . ?
Nd1 O1 2.653(3) . ?
Nd1 Zn1 3.4166(6) . ?
Nd1 Zn2 3.5006(6) . ?
Zn2 O6 2.020(3) . ?
Zn2 O13 2.026(3) . ?
Zn2 O5 2.034(3) . ?
Zn2 N4 2.069(4) . ?
Zn2 N3 2.090(4) 3_666 ?
Zn1 O8 1.983(3) . ?
Zn1 O13 1.998(3) . ?
Zn1 O3 2.033(3) . ?
Zn1 N1 2.056(4) . ?
Zn1 O2 2.100(3) . ?
O2 C1 1.310(5) . ?
O13 H16 0.967(10) . ?
O5 C15 1.328(5) . ?
O11 N7 1.285(5) . ?
O7 C29 1.249(5) . ?
O4 C16 1.388(5) . ?
O4 C28 1.435(5) . ?
O1 C2 1.390(5) . ?
O1 C14 1.449(5) . ?
O9 C31 1.257(5) . ?
O3 C8 1.277(5) . ?
O10 N7 1.260(6) . ?
O8 C29 1.273(5) . ?
O6 C22 1.290(6) . ?
O14 C35 1.428(6) . ?
O14 H14 0.8400 . ?
N1 C7 1.286(6) . ?
N1 N2 1.398(5) . ?
N4 C21 1.283(6) . ?
N4 N5 1.390(5) . ?
N2 C8 1.326(6) . ?
N3 C13 1.347(6) . ?
N3 C10 1.347(5) . ?
N3 Zn2 2.090(4) 3_666 ?
C1 C6 1.411(6) . ?
C1 C2 1.419(6) . ?
N8 C31 1.319(6) . ?
N8 C32 1.452(6) . ?
N8 C33 1.457(6) . ?
N5 C22 1.321(6) . ?
N6 C24 1.341(6) . ?
N6 C27 1.346(6) . ?
C29 C30 1.496(6) . ?
N7 O12 1.519(7) . ?
O15 C34 1.386(7) . ?
O15 H15 0.8400 . ?
C6 C5 1.405(6) . ?
C6 C7 1.457(6) . ?
C2 C3 1.386(6) . ?
C15 C20 1.399(6) . ?
C15 C16 1.409(6) . ?
C7 H7 0.9500 . ?
C31 H31 0.9500 . ?
C8 C9 1.499(6) . ?
C20 C19 1.407(6) . ?
C20 C21 1.450(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C22 C23 1.479(7) . ?
C23 C25 1.389(7) . ?
C23 C24 1.403(6) . ?
C16 C17 1.379(6) . ?
C5 C4 1.374(6) . ?
C5 H5A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 C12 1.378(6) . ?
C11 C9 1.391(6) . ?
C11 H11 0.9500 . ?
C21 H21 0.9500 . ?
C9 C10 1.376(6) . ?
C12 C13 1.371(7) . ?
C12 H12 0.9500 . ?
C19 C18 1.372(7) . ?
C19 H19 0.9500 . ?
C13 H13 0.9500 . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
C24 H24 0.9500 . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C25 C26 1.391(7) . ?
C25 H25 0.9500 . ?
C18 C17 1.396(7) . ?
C18 H18 0.9500 . ?
C26 C27 1.384(7) . ?
C26 H26 0.9500 . ?
C17 H17 0.9500 . ?
C27 H27 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
O5 Nd1 O2 76.96(10) . . ?
O5 Nd1 O7 147.39(11) . . ?
O2 Nd1 O7 72.79(11) . . ?
O5 Nd1 O9 133.87(11) . . ?
O2 Nd1 O9 126.90(11) . . ?
O7 Nd1 O9 75.98(11) . . ?
O5 Nd1 O13 68.24(10) . . ?
O2 Nd1 O13 64.89(10) . . ?
O7 Nd1 O13 87.83(10) . . ?
O9 Nd1 O13 153.76(10) . . ?
O5 Nd1 O10 121.23(11) . . ?
O2 Nd1 O10 127.41(10) . . ?
O7 Nd1 O10 70.93(11) . . ?
O9 Nd1 O10 78.30(11) . . ?
O13 Nd1 O10 76.92(10) . . ?
O5 Nd1 O11 78.90(11) . . ?
O2 Nd1 O11 147.70(10) . . ?
O7 Nd1 O11 122.92(11) . . ?
O9 Nd1 O11 85.39(11) . . ?
O13 Nd1 O11 86.36(10) . . ?
O10 Nd1 O11 52.46(10) . . ?
O5 Nd1 O4 61.82(10) . . ?
O2 Nd1 O4 117.32(10) . . ?
O7 Nd1 O4 145.36(10) . . ?
O9 Nd1 O4 72.07(10) . . ?
O13 Nd1 O4 126.78(10) . . ?
O10 Nd1 O4 114.27(10) . . ?
O11 Nd1 O4 67.63(10) . . ?
O5 Nd1 O1 87.48(10) . . ?
O2 Nd1 O1 61.39(9) . . ?
O7 Nd1 O1 88.60(10) . . ?
O9 Nd1 O1 76.16(10) . . ?
O13 Nd1 O1 124.65(10) . . ?
O10 Nd1 O1 150.47(10) . . ?
O11 Nd1 O1 138.35(10) . . ?
O4 Nd1 O1 71.22(9) . . ?
O5 Nd1 Zn1 85.97(7) . . ?
O2 Nd1 Zn1 37.34(7) . . ?
O7 Nd1 Zn1 62.51(8) . . ?
O9 Nd1 Zn1 138.26(8) . . ?
O13 Nd1 Zn1 35.05(7) . . ?
O10 Nd1 Zn1 91.56(8) . . ?
O11 Nd1 Zn1 120.04(7) . . ?
O4 Nd1 Zn1 145.75(7) . . ?
O1 Nd1 Zn1 97.69(7) . . ?
O5 Nd1 Zn2 34.05(7) . . ?
O2 Nd1 Zn2 65.47(7) . . ?
O7 Nd1 Zn2 118.51(8) . . ?
O9 Nd1 Zn2 164.80(8) . . ?
O13 Nd1 Zn2 34.25(7) . . ?
O10 Nd1 Zn2 101.31(8) . . ?
O11 Nd1 Zn2 82.55(8) . . ?
O4 Nd1 Zn2 94.71(7) . . ?
O1 Nd1 Zn2 107.22(7) . . ?
Zn1 Nd1 Zn2 56.724(13) . . ?
O6 Zn2 O13 102.32(13) . . ?
O6 Zn2 O5 149.42(13) . . ?
O13 Zn2 O5 82.66(12) . . ?
O6 Zn2 N4 77.81(14) . . ?
O13 Zn2 N4 156.37(14) . . ?
O5 Zn2 N4 85.88(14) . . ?
O6 Zn2 N3 97.39(14) . 3_666 ?
O13 Zn2 N3 98.27(13) . 3_666 ?
O5 Zn2 N3 111.88(14) . 3_666 ?
N4 Zn2 N3 105.18(15) . 3_666 ?
O6 Zn2 Nd1 134.91(9) . . ?
O13 Zn2 Nd1 42.26(8) . . ?
O5 Zn2 Nd1 40.47(9) . . ?
N4 Zn2 Nd1 122.57(11) . . ?
N3 Zn2 Nd1 112.15(10) 3_666 . ?
O8 Zn1 O13 106.60(13) . . ?
O8 Zn1 O3 100.22(13) . . ?
O13 Zn1 O3 105.32(13) . . ?
O8 Zn1 N1 112.85(14) . . ?
O13 Zn1 N1 139.23(14) . . ?
O3 Zn1 N1 77.87(13) . . ?
O8 Zn1 O2 101.00(12) . . ?
O13 Zn1 O2 77.83(12) . . ?
O3 Zn1 O2 156.60(13) . . ?
N1 Zn1 O2 84.87(13) . . ?
O8 Zn1 Nd1 86.04(9) . . ?
O13 Zn1 Nd1 44.10(9) . . ?
O3 Zn1 Nd1 148.62(9) . . ?
N1 Zn1 Nd1 128.12(10) . . ?
O2 Zn1 Nd1 43.40(8) . . ?
C1 O2 Zn1 126.1(3) . . ?
C1 O2 Nd1 128.5(3) . . ?
Zn1 O2 Nd1 99.26(11) . . ?
Zn1 O13 Zn2 109.53(14) . . ?
Zn1 O13 Nd1 100.84(12) . . ?
Zn2 O13 Nd1 103.49(12) . . ?
Zn1 O13 H16 104(3) . . ?
Zn2 O13 H16 114(3) . . ?
Nd1 O13 H16 124(3) . . ?
C15 O5 Zn2 128.2(3) . . ?
C15 O5 Nd1 126.2(3) . . ?
Zn2 O5 Nd1 105.49(12) . . ?
N7 O11 Nd1 92.7(3) . . ?
C29 O7 Nd1 138.6(3) . . ?
C16 O4 C28 115.6(3) . . ?
C16 O4 Nd1 117.0(3) . . ?
C28 O4 Nd1 125.9(3) . . ?
C2 O1 C14 116.3(3) . . ?
C2 O1 Nd1 117.6(2) . . ?
C14 O1 Nd1 125.8(3) . . ?
C31 O9 Nd1 128.0(3) . . ?
C8 O3 Zn1 111.4(3) . . ?
N7 O10 Nd1 94.6(3) . . ?
C29 O8 Zn1 123.6(3) . . ?
C22 O6 Zn2 109.9(3) . . ?
C35 O14 H14 109.5 . . ?
C7 N1 N2 116.8(4) . . ?
C7 N1 Zn1 128.6(3) . . ?
N2 N1 Zn1 114.4(3) . . ?
C21 N4 N5 117.0(4) . . ?
C21 N4 Zn2 130.0(3) . . ?
N5 N4 Zn2 112.9(3) . . ?
C8 N2 N1 109.8(4) . . ?
C13 N3 C10 117.8(4) . . ?
C13 N3 Zn2 123.6(3) . 3_666 ?
C10 N3 Zn2 118.3(3) . 3_666 ?
O2 C1 C6 124.5(4) . . ?
O2 C1 C2 117.7(4) . . ?
C6 C1 C2 117.7(4) . . ?
C31 N8 C32 122.5(4) . . ?
C31 N8 C33 121.1(4) . . ?
C32 N8 C33 116.3(4) . . ?
C22 N5 N4 109.6(4) . . ?
C24 N6 C27 116.3(4) . . ?
O7 C29 O8 124.3(4) . . ?
O7 C29 C30 118.8(4) . . ?
O8 C29 C30 116.8(4) . . ?
O10 N7 O11 120.2(4) . . ?
O10 N7 O12 121.0(5) . . ?
O11 N7 O12 118.8(5) . . ?
C34 O15 H15 109.5 . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C7 117.6(4) . . ?
C1 C6 C7 122.7(4) . . ?
C3 C2 O1 124.7(4) . . ?
C3 C2 C1 122.1(4) . . ?
O1 C2 C1 113.2(4) . . ?
O5 C15 C20 125.4(4) . . ?
O5 C15 C16 116.9(4) . . ?
C20 C15 C16 117.6(4) . . ?
N1 C7 C6 124.9(4) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
O9 C31 N8 124.5(4) . . ?
O9 C31 H31 117.8 . . ?
N8 C31 H31 117.8 . . ?
O3 C8 N2 126.1(4) . . ?
O3 C8 C9 117.0(4) . . ?
N2 C8 C9 116.9(4) . . ?
C15 C20 C19 119.4(4) . . ?
C15 C20 C21 123.0(4) . . ?
C19 C20 C21 117.6(4) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C22 N5 126.5(4) . . ?
O6 C22 C23 118.0(4) . . ?
N5 C22 C23 115.5(4) . . ?
C25 C23 C24 117.4(4) . . ?
C25 C23 C22 122.9(4) . . ?
C24 C23 C22 119.5(4) . . ?
C17 C16 O4 124.2(4) . . ?
C17 C16 C15 122.6(4) . . ?
O4 C16 C15 113.2(4) . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C11 C9 119.3(4) . . ?
C12 C11 H11 120.4 . . ?
C9 C11 H11 120.4 . . ?
N4 C21 C20 124.1(4) . . ?
N4 C21 H21 117.9 . . ?
C20 C21 H21 117.9 . . ?
C10 C9 C11 117.7(4) . . ?
C10 C9 C8 117.9(4) . . ?
C11 C9 C8 124.3(4) . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C18 C19 C20 121.6(5) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
N3 C13 C12 122.2(4) . . ?
N3 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
N6 C24 C23 124.4(5) . . ?
N6 C24 H24 117.8 . . ?
C23 C24 H24 117.8 . . ?
N3 C10 C9 123.4(4) . . ?
N3 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C25 C26 119.5(4) . . ?
C23 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C27 C26 C25 118.3(5) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C16 C17 C18 118.9(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
N6 C27 C26 124.2(5) . . ?
N6 C27 H27 117.9 . . ?
C26 C27 H27 117.9 . . ?
N8 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O14 C35 H35A 109.5 . . ?
O14 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O14 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O15 C34 H34A 109.5 . . ?
O15 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O15 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         1.309
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.128

# start Validation Reply Form
_vrf_PLAT910_                    
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PROBLEM:  Missing # of FCF Reflection(s) Below Th(Min) ... 17 Note
RESPONSE: Theta min = 3.9260 deg. The theta value of the missing reflections
are less than 3.9260 deg. and therefore reflections were excluded.                                          
;
# end Validation Reply Form

