# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_DyZnODA_H
_database_code_depnum_ccdc_archive 'CCDC 1851030'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C48 H72 Dy4 O72 Zn6), 2(O)'
_chemical_formula_sum            'C24 H36 Dy2 O38 Zn3'
_chemical_formula_weight         1453.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H24 O37 Zn3 Dy2'
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'
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      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   14.5297(4)
_cell_length_b                   14.5297(4)
_cell_length_c                   15.8132(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2891.11(19)
_cell_formula_units_Z            1.999992
_cell_measurement_reflns_used    2368
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8360
_cell_measurement_theta_min      2.5750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.868
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1412
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 9 0 0.0244
4 -9 0 0.0244
4 0 -5 0.0675
-4 0 5 0.0675
-5 2 0 0.0358
5 -2 0 0.0358
2 -2 -5 0.0747
-2 2 5 0.0747
-4 -1 0 0.0344
4 1 0 0.0344

_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.049
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.9861 8.9887 0.0060 0.0216 -0.3718 -0.2335
3.9861 -8.9887 -0.0060 -0.0216 0.3718 0.2335
4.0133 0.0003 -4.9626 0.0305 -0.1789 0.2609
-4.0133 -0.0003 4.9626 -0.0305 0.1789 -0.2609
-4.9941 2.0004 -0.0304 -0.1734 0.0010 -0.1737
4.9941 -2.0004 0.0304 0.1734 -0.0010 0.1737
2.0122 -1.9952 -4.9862 -0.0996 -0.0375 0.2272
-2.0122 1.9952 4.9862 0.0996 0.0375 -0.2272
-3.9985 -0.9956 -0.0350 -0.1951 0.1317 -0.1057
3.9985 0.9956 0.0350 0.1951 -0.1317 0.1057

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6810
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         1.618
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  40.00   1.00   20.00    --  -27.26 -19.00  90.00  117
  2  ω    -20.00  40.00   1.00   20.00    --  -27.26  77.00  60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0431700000
_diffrn_orient_matrix_UB_12      0.0215324000
_diffrn_orient_matrix_UB_13      0.0287737000
_diffrn_orient_matrix_UB_21      -0.0205402000
_diffrn_orient_matrix_UB_22      -0.0504905000
_diffrn_orient_matrix_UB_23      0.0194318000
_diffrn_orient_matrix_UB_31      0.0298550000
_diffrn_orient_matrix_UB_32      -0.0127187000
_diffrn_orient_matrix_UB_33      -0.0284206000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                827
_reflns_number_total             1035
_reflns_odcompleteness_completeness 99.92
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1035
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²+9.4491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1334
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3W) = Uanis(O2W)
3. Rigid body (RIGU) restrains
 O3W, O2W
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5) O3W(0.04167) O2W(0.125)
5.a Rotating group:
 O1W(H1WA,H1WB)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_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
Dy1 Dy 0.333333 0.666667 0.250000 0.0277(3) Uani 1 6 d S T P . .
Zn1 Zn 0.500000 0.500000 0.500000 0.0304(4) Uani 1 4 d S T P . .
O1 O 0.4178(3) 0.6138(3) 0.3537(3) 0.0409(9) Uani 1 1 d . . . . .
O2 O 0.5294(4) 0.7647(2) 0.250000 0.0391(13) Uani 1 2 d S T P . .
O1W O 0.6516(4) 0.5070(5) 0.500000 0.0394(13) Uani 1 2 d S T P . .
H1WA H 0.657969 0.451621 0.533213 0.059 Uiso 0.5 1 d GR . . . .
H1WB H 0.713049 0.569551 0.528027 0.059 Uiso 0.5 1 d GR . . . .
C1 C 0.5161(5) 0.6486(5) 0.3598(4) 0.0432(13) Uani 1 1 d . . . . .
O3 O 0.5601(3) 0.6166(4) 0.4093(3) 0.0641(14) Uani 1 1 d . . . . .
C2 C 0.5879(5) 0.7395(7) 0.3046(5) 0.077(3) Uani 1 1 d . . . . .
H2A H 0.633036 0.800812 0.339384 0.092 Uiso 1 1 calc R . . . .
H2B H 0.633123 0.721134 0.272318 0.092 Uiso 1 1 calc R . . . .
O3W O 1.000000 1.000000 0.320(7) 0.112(13) Uani 0.25 6 d S TU P . .
O2W O 0.783(4) 0.775(4) 0.500000 0.112(13) Uani 0.25 2 d S TU P . .


_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 O1 2.394(4) 11 ?
Dy1 O1 2.394(4) . ?
Dy1 O1 2.394(4) 2_665 ?
Dy1 O1 2.394(4) 10_665 ?
Dy1 O1 2.394(4) 3_565 ?
Dy1 O1 2.394(4) 12_565 ?
Dy1 O2 2.467(6) 2_665 ?
Dy1 O2 2.467(6) . ?
Dy1 O2 2.467(6) 3_565 ?
Zn1 O1W 2.154(5) . ?
Zn1 O1W 2.154(5) 13_666 ?
Zn1 O3 2.052(4) 4_665 ?
Zn1 O3 2.052(4) . ?
Zn1 O3 2.052(4) 13_666 ?
Zn1 O3 2.052(4) 16_556 ?
O1 C1 1.258(7) . ?
O2 C2 1.383(7) 12_565 ?
O2 C2 1.383(7) . ?
C1 O3 1.238(7) . ?
C1 C2 1.490(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
O1 Dy1 O1 127.30(18) 11 2_665 ?
O1 Dy1 O1 127.30(18) 3_565 10_665 ?
O1 Dy1 O1 78.20(16) 3_565 . ?
O1 Dy1 O1 78.20(16) 12_565 10_665 ?
O1 Dy1 O1 78.20(16) 2_665 . ?
O1 Dy1 O1 127.30(18) 12_565 . ?
O1 Dy1 O1 87.6(2) 11 3_565 ?
O1 Dy1 O1 78.20(16) 11 12_565 ?
O1 Dy1 O1 78.20(16) 2_665 3_565 ?
O1 Dy1 O1 147.71(19) 11 . ?
O1 Dy1 O1 147.71(19) 12_565 3_565 ?
O1 Dy1 O1 87.6(2) 2_665 12_565 ?
O1 Dy1 O1 78.20(16) 11 10_665 ?
O1 Dy1 O1 147.71(19) 2_665 10_665 ?
O1 Dy1 O1 87.6(2) 10_665 . ?
O1 Dy1 O2 63.65(9) 11 2_665 ?
O1 Dy1 O2 136.22(10) 3_565 . ?
O1 Dy1 O2 136.22(10) 12_565 3_565 ?
O1 Dy1 O2 63.65(9) 12_565 . ?
O1 Dy1 O2 63.65(9) . . ?
O1 Dy1 O2 73.85(9) 11 3_565 ?
O1 Dy1 O2 73.85(10) . 3_565 ?
O1 Dy1 O2 63.65(9) 2_665 2_665 ?
O1 Dy1 O2 136.22(10) 10_665 2_665 ?
O1 Dy1 O2 73.85(10) 10_665 . ?
O1 Dy1 O2 136.22(10) . 2_665 ?
O1 Dy1 O2 73.85(9) 12_565 2_665 ?
O1 Dy1 O2 136.22(10) 11 . ?
O1 Dy1 O2 63.65(9) 3_565 3_565 ?
O1 Dy1 O2 73.85(9) 3_565 2_665 ?
O1 Dy1 O2 136.22(10) 2_665 3_565 ?
O1 Dy1 O2 63.65(9) 10_665 3_565 ?
O1 Dy1 O2 73.85(10) 2_665 . ?
O2 Dy1 O2 120.0 2_665 3_565 ?
O2 Dy1 O2 120.0 2_665 . ?
O2 Dy1 O2 120.0 . 3_565 ?
O1W Zn1 O1W 180.0 13_666 . ?
O3 Zn1 O1W 87.62(16) 4_665 13_666 ?
O3 Zn1 O1W 87.62(16) 16_556 . ?
O3 Zn1 O1W 92.38(16) 16_556 13_666 ?
O3 Zn1 O1W 87.62(16) . . ?
O3 Zn1 O1W 87.62(16) 13_666 13_666 ?
O3 Zn1 O1W 92.38(16) . 13_666 ?
O3 Zn1 O1W 92.38(16) 4_665 . ?
O3 Zn1 O1W 92.38(16) 13_666 . ?
O3 Zn1 O3 180.0(3) 16_556 4_665 ?
O3 Zn1 O3 88.6(3) . 16_556 ?
O3 Zn1 O3 91.4(3) 16_556 13_666 ?
O3 Zn1 O3 88.6(3) 4_665 13_666 ?
O3 Zn1 O3 180.0 . 13_666 ?
O3 Zn1 O3 91.4(3) . 4_665 ?
C1 O1 Dy1 125.8(4) . . ?
C2 O2 Dy1 122.1(4) 12_565 . ?
C2 O2 Dy1 122.1(4) . . ?
C2 O2 C2 115.7(7) 12_565 . ?
O1 C1 C2 117.5(5) . . ?
O3 C1 O1 126.4(5) . . ?
O3 C1 C2 116.1(5) . . ?
C1 O3 Zn1 131.7(4) . . ?
O2 C2 C1 110.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.190
_oxdiff_exptl_absorpt_empirical_full_min 0.816
####################################################################### 
# 
# 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_YZnODA
_database_code_depnum_ccdc_archive 'CCDC 1851035'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.06(C384 H384 O480 Y32 Zn32), 1(H6 O6 Zn1), 2(O)'
_chemical_formula_sum            'C24 H30 O38 Y2 Zn3'
_chemical_formula_weight         1300.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         Y2Zn3C24H36O30
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   25.5761(10)
_cell_length_b                   25.5761(10)
_cell_length_c                   25.5761(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16730.3(19)
_cell_formula_units_Z            15.99936
_cell_measurement_reflns_used    2744
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4670
_cell_measurement_theta_min      2.2380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.563
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -5 -4 0.0363
5 5 4 0.0363
4 -5 0 0.0638
-4 5 0 0.0638
-5 -1 4 0.0628
5 1 -4 0.0628
-1 2 -5 0.0646
-1 -2 5 0.0739
5 -3 5 0.0695
5 -1 2 0.0655
-5 1 4 0.0659
-5 2 -5 0.0654
1 5 -4 0.0573
5 3 -2 0.0578
-1 -2 -5 0.0574

_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9974 -4.9995 -4.0014 0.0528 0.1780 -0.1286
4.9974 4.9995 4.0014 -0.0528 -0.1780 0.1286
4.0012 -4.9992 -0.0016 0.0332 0.1097 0.1352
-4.0012 4.9992 0.0016 -0.0332 -0.1097 -0.1352
-5.0019 -1.0013 3.9996 0.1515 -0.0457 -0.0850
5.0019 1.0013 -3.9996 -0.1515 0.0457 0.0850
-0.9982 2.0007 -4.9992 -0.1204 0.0409 -0.0829
-1.0020 -2.0010 4.9992 0.1427 -0.0409 0.0321
4.9986 -3.0002 4.9988 0.0915 -0.0191 0.1912
4.9996 -0.9997 1.9996 0.0002 -0.0122 0.1513
-5.0023 0.9985 4.0002 0.1204 -0.0896 -0.0985
-4.9984 2.0003 -4.9991 -0.0760 0.0411 -0.1845
1.0009 5.0006 -3.9983 -0.1692 -0.0420 -0.0435
5.0006 3.0008 -1.9990 -0.1424 -0.0322 0.0892
-0.9974 -1.9990 -5.0004 -0.0583 0.1288 -0.0560

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26504
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.330
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2536
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     68.00 122.00   1.00   40.00    --   27.71 178.00-120.00   54
  2  ω     46.00  75.00   1.00   40.00    --   27.71  57.00  30.00   29
  3  ω    -81.00 -34.00   1.00   40.00    --  -28.49 178.00 -30.00   47
  4  ω    -99.00 -11.00   1.00   40.00    --  -28.49 -57.00-120.00   88
  5  ω     23.00  52.00   1.00   40.00    --  -28.49  19.00-120.00   29
  6  ω   -116.00 -34.00   1.00   40.00    --  -28.49 178.00-120.00   82
  7  ω   -103.00   2.00   1.00   40.00    --  -28.49 -77.00-150.00  105
  8  ω   -107.00 -10.00   1.00   40.00    --  -28.49  19.00-120.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0111113000
_diffrn_orient_matrix_UB_12      -0.0155405000
_diffrn_orient_matrix_UB_13      0.0200924000
_diffrn_orient_matrix_UB_21      -0.0000402000
_diffrn_orient_matrix_UB_22      -0.0219716000
_diffrn_orient_matrix_UB_23      -0.0169740000
_diffrn_orient_matrix_UB_31      0.0253972000
_diffrn_orient_matrix_UB_32      -0.0067273000
_diffrn_orient_matrix_UB_33      0.0088213000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                480
_reflns_number_total             724
_reflns_odcompleteness_completeness 99.78
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+1145.0012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H1W(0.5) O2W(0.16667)
3.a Rotating group:
 O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_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
Zn1 Zn 0.750000 0.500000 0.750000 0.0250(6) Uani 1 6 d S T P . .
Y1 Y 0.750000 0.500000 0.500000 0.0260(5) Uani 1 6 d S T P . .
O3 O 0.8170(2) 0.500000 0.5670(2) 0.036(2) Uani 1 2 d S T P . .
C1 C 0.7468(3) 0.4921(3) 0.6270(3) 0.0298(18) Uani 1 1 d . . . . .
O1 O 0.7198(2) 0.4918(3) 0.5867(2) 0.0419(16) Uani 1 1 d . . . . .
O2 O 0.7277(2) 0.4868(3) 0.6720(2) 0.0395(16) Uani 1 1 d . . . . .
C2 C 0.8052(4) 0.4974(4) 0.6207(4) 0.047(2) Uani 1 1 d . . . . .
H2A H 0.817313 0.528845 0.638093 0.056 Uiso 1 1 calc R . . . .
H2B H 0.822669 0.467606 0.636317 0.056 Uiso 1 1 calc R . . . .
Zn2 Zn 0.625000 0.625000 0.625000 0.0505(11) Uani 1 12 d S T P . .
O1W O 0.7063(4) 0.625000 0.625000 0.060(3) Uani 1 2 d S T P . .
H1W H 0.719204 0.626377 0.657200 0.089 Uiso 0.5 1 d GR . . . .
O2W O 0.8303(11) 0.625000 0.625000 0.049(7) Uiso 0.3333 2 d S T P . .


_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
Zn1 O2 2.101(6) 145_666 ?
Zn1 O2 2.101(6) 54_465 ?
Zn1 O2 2.101(6) 36_654 ?
Zn1 O2 2.101(6) . ?
Zn1 O2 2.101(6) 102_756 ?
Zn1 O2 2.101(6) 180_557 ?
Y1 O3 2.423(8) 31_654 ?
Y1 O3 2.423(8) . ?
Y1 O3 2.423(8) 82_546 ?
Y1 O1 2.356(6) 31_654 ?
Y1 O1 2.356(6) 85_446 ?
Y1 O1 2.357(6) . ?
Y1 O1 2.356(6) 82_546 ?
Y1 O1 2.356(6) 22_564 ?
Y1 O1 2.356(6) 43_655 ?
O3 C2 1.407(10) . ?
O3 C2 1.407(10) 22_564 ?
C1 O1 1.239(10) . ?
C1 O2 1.260(10) . ?
C1 C2 1.510(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
Zn2 O1W 2.079(10) 26_654 ?
Zn2 O1W 2.079(10) 82_546 ?
Zn2 O1W 2.079(10) 9 ?
Zn2 O1W 2.079(10) 5 ?
Zn2 O1W 2.079(10) 54_465 ?
Zn2 O1W 2.079(10) . ?
O1W H1W 0.8880 . ?
O1W H1W 0.8879(13) 52_465 ?

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 Zn1 O2 86.5(3) 145_666 180_557 ?
O2 Zn1 O2 93.5(3) 180_557 54_465 ?
O2 Zn1 O2 86.5(3) 145_666 102_756 ?
O2 Zn1 O2 180.0 54_465 102_756 ?
O2 Zn1 O2 86.5(3) 36_654 54_465 ?
O2 Zn1 O2 86.5(3) 54_465 . ?
O2 Zn1 O2 93.5(3) 145_666 54_465 ?
O2 Zn1 O2 93.5(3) 145_666 36_654 ?
O2 Zn1 O2 86.5(3) 36_654 . ?
O2 Zn1 O2 93.5(3) 180_557 . ?
O2 Zn1 O2 93.5(3) 102_756 . ?
O2 Zn1 O2 180.00(11) 180_557 36_654 ?
O2 Zn1 O2 93.5(3) 36_654 102_756 ?
O2 Zn1 O2 86.5(3) 180_557 102_756 ?
O2 Zn1 O2 180.0(4) 145_666 . ?
O3 Y1 O3 120.0 82_546 . ?
O3 Y1 O3 120.0 31_654 82_546 ?
O3 Y1 O3 120.0 31_654 . ?
O1 Y1 O3 64.29(15) 43_655 31_654 ?
O1 Y1 O3 72.90(16) 85_446 31_654 ?
O1 Y1 O3 136.71(17) 43_655 82_546 ?
O1 Y1 O3 64.29(15) . . ?
O1 Y1 O3 72.90(16) 31_654 82_546 ?
O1 Y1 O3 136.71(17) 31_654 . ?
O1 Y1 O3 136.71(17) 22_564 31_654 ?
O1 Y1 O3 72.90(16) . 31_654 ?
O1 Y1 O3 64.29(15) 22_564 . ?
O1 Y1 O3 72.90(16) 82_546 . ?
O1 Y1 O3 72.90(16) 43_655 . ?
O1 Y1 O3 64.29(15) 85_446 82_546 ?
O1 Y1 O3 136.70(17) . 82_546 ?
O1 Y1 O3 64.29(15) 82_546 82_546 ?
O1 Y1 O3 64.29(15) 31_654 31_654 ?
O1 Y1 O3 136.71(17) 85_446 . ?
O1 Y1 O3 72.90(16) 22_564 82_546 ?
O1 Y1 O3 136.71(17) 82_546 31_654 ?
O1 Y1 O1 145.8(3) 22_564 31_654 ?
O1 Y1 O1 128.6(3) 31_654 43_655 ?
O1 Y1 O1 78.7(3) 82_546 . ?
O1 Y1 O1 78.7(3) 31_654 . ?
O1 Y1 O1 145.8(3) 85_446 . ?
O1 Y1 O1 86.6(3) 82_546 22_564 ?
O1 Y1 O1 86.6(3) 43_655 . ?
O1 Y1 O1 78.7(3) 85_446 43_655 ?
O1 Y1 O1 78.7(3) 82_546 31_654 ?
O1 Y1 O1 128.6(3) 85_446 82_546 ?
O1 Y1 O1 86.6(3) 85_446 31_654 ?
O1 Y1 O1 128.6(3) 22_564 . ?
O1 Y1 O1 78.7(3) 85_446 22_564 ?
O1 Y1 O1 78.7(3) 22_564 43_655 ?
O1 Y1 O1 145.8(3) 82_546 43_655 ?
C2 O3 Y1 122.6(5) . . ?
C2 O3 Y1 122.6(5) 22_564 . ?
C2 O3 C2 114.8(9) . 22_564 ?
O1 C1 O2 123.1(8) . . ?
O1 C1 C2 117.5(8) . . ?
O2 C1 C2 119.4(8) . . ?
C1 O1 Y1 126.8(6) . . ?
C1 O2 Zn1 138.3(6) . . ?
O3 C2 C1 108.7(7) . . ?
O3 C2 H2A 110.0 . . ?
O3 C2 H2B 110.0 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
O1W Zn2 O1W 90.000(1) . 54_465 ?
O1W Zn2 O1W 90.000(2) . 5 ?
O1W Zn2 O1W 90.000(1) 26_654 5 ?
O1W Zn2 O1W 180.0 5 54_465 ?
O1W Zn2 O1W 90.0 82_546 5 ?
O1W Zn2 O1W 90.000(1) . 82_546 ?
O1W Zn2 O1W 90.000(1) . 9 ?
O1W Zn2 O1W 90.000(1) 5 9 ?
O1W Zn2 O1W 90.000(1) 26_654 9 ?
O1W Zn2 O1W 180.0 . 26_654 ?
O1W Zn2 O1W 90.000(1) 54_465 9 ?
O1W Zn2 O1W 90.000(2) 26_654 54_465 ?
O1W Zn2 O1W 90.000(1) 82_546 54_465 ?
O1W Zn2 O1W 90.000(2) 82_546 26_654 ?
O1W Zn2 O1W 180.0 82_546 9 ?
Zn2 O1W H1W 111.8 . . ?
Zn2 O1W H1W 111.83(4) . 52_465 ?
H1W O1W H1W 136.3 . 52_465 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.275
_oxdiff_exptl_absorpt_empirical_full_min 0.821
####################################################################### 
# 
# 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_HoZnODA
_database_code_depnum_ccdc_archive 'CCDC 1851032'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.06(C384 H384 Ho32 O480 Zn32), H6 O6 Zn1, 2(O)'
_chemical_formula_sum            'C24 H30 Ho2 O38 Zn3'
_chemical_formula_weight         1452.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ho2 Zn3 C24 H36 O30'
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'
Ho Ho -0.2175 4.6783 '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      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   25.5846(3)
_cell_length_b                   25.5846(3)
_cell_length_c                   25.5846(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16746.9(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    5077
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.3360
_cell_measurement_theta_min      2.2450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.552
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
26 -4 25 0.0281
-27 4 23 0.0604
-25 4 -26 0.0412
25 2 -26 0.0567
9 35 -4 0.0474
-9 31 15 0.0566
-24 5 27 0.0600
-13 -33 9 0.0557
0 -36 -6 0.0477
5 -3 -1 0.0491
-1 -2 5 0.0558
-5 5 -3 0.0459
-1 3 -5 0.0586
-1 -4 -5 0.0530
-5 -3 0 0.0628
5 3 1 0.0494
0 3 5 0.0532

_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.072
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
26.1260 -3.9961 24.5529 -0.5666 0.8240 -0.0090
-27.3369 4.0179 23.1929 0.0752 -0.1096 -0.9911
-24.9964 3.8308 -25.7282 0.5658 -0.8228 0.0544
24.5511 1.5525 -26.3857 0.1165 0.0799 0.9900
8.8258 34.7450 -3.8817 0.8148 0.5603 0.1489
-9.3426 31.3152 15.2705 0.6771 0.4657 -0.5699
-23.7266 5.4140 26.6329 0.0438 0.0303 -0.9986
-12.8900 -32.5441 8.6525 -0.7785 -0.5353 -0.3277
-0.2603 -35.6309 -5.5578 -0.8065 -0.5546 0.2051
5.0000 -3.0000 -1.0000 -0.1029 0.0406 0.1210
-1.0000 -2.0000 5.0000 -0.0931 0.0321 -0.1155
-5.0000 5.0000 -3.0000 0.1936 -0.0763 -0.0445
-1.0000 3.0000 -5.0000 0.1336 -0.0572 0.0758
-1.0000 -4.0000 -5.0000 -0.0367 -0.1483 0.0947
-5.0000 -3.0000 -0.0000 -0.0325 -0.1342 -0.0843
5.0000 3.0000 1.0000 0.0220 0.1496 0.0639
-0.0000 3.0000 5.0000 0.0205 0.1162 -0.1105

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            37386
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.510
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  70.00   1.00    5.00    --   -0.47  19.00 -90.00   31
  2  ω     63.00 122.00   1.00   10.00    --   31.12 178.00-120.00   59
  3  ω    -43.00  44.00   1.00   10.00    --   31.12 -57.00 150.00   87
  4  ω    -73.00 -19.00   1.00   10.00    --  -32.06  77.00  60.00   54
  5  ω    -92.00 -64.00   1.00    5.00    --   -0.47 178.00  30.00   28
  6  ω   -123.00 -34.00   1.00   10.00    --  -32.06 178.00 150.00   89
  7  ω   -105.00  36.00   1.00   10.00    --  -32.06  19.00  60.00  141
  8  ω    -80.00 -17.00   1.00    5.00    --   -0.47  19.00 -90.00   63
  9  ω   -106.00 -26.00   1.00   10.00    --  -32.06 -57.00  60.00   80
 10  ω   -109.00 -84.00   1.00   10.00    --  -32.06-150.00-174.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080891000
_diffrn_orient_matrix_UB_12      0.0243318000
_diffrn_orient_matrix_UB_13      -0.0105088000
_diffrn_orient_matrix_UB_21      0.0190213000
_diffrn_orient_matrix_UB_22      0.0130181000
_diffrn_orient_matrix_UB_23      0.0154370000
_diffrn_orient_matrix_UB_31      0.0184872000
_diffrn_orient_matrix_UB_32      -0.0026968000
_diffrn_orient_matrix_UB_33      -0.0204763000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                931
_reflns_number_total             1064
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.312
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0092P)²+1648.4342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid body (RIGU) restrains
 Zn1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: H1W(0.5) O2W(0.16667)
4.a Rotating group:
 O1W(H1W)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_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
Zn1 Zn 0.250000 0.250000 0.000000 0.0192(4) Uani 1 6 d S TU P . .
Ho1 Ho 0.500000 0.250000 0.000000 0.01858(19) Uani 1 6 d S T P . .
C1 C 0.3728(3) 0.2533(3) 0.0089(3) 0.0178(14) Uani 1 1 d . . . . .
O3 O 0.4330(2) 0.1830(2) 0.000000 0.0232(17) Uani 1 2 d S T P . .
O1 O 0.4134(2) 0.2805(2) 0.0084(3) 0.0302(15) Uani 1 1 d . . . . .
O2 O 0.3280(2) 0.2720(2) 0.0132(3) 0.0275(14) Uani 1 1 d . . . . .
C2 C 0.3795(3) 0.1945(3) 0.0025(5) 0.034(2) Uani 1 1 d . . . . .
H2A H 0.363701 0.176439 0.031864 0.041 Uiso 1 1 calc R . . . .
H2B H 0.362251 0.182970 -0.029243 0.041 Uiso 1 1 calc R . . . .
Zn2 Zn 0.375000 0.375000 -0.125000 0.0355(9) Uani 1 12 d S T P . .
O1W O 0.375000 0.2939(4) -0.125000 0.053(3) Uani 1 2 d S T P . .
H1W H 0.349241 0.280843 -0.105468 0.080 Uiso 0.5 1 d GR . . . .
O2W O 0.375000 0.1688(13) -0.125000 0.052(8) Uiso 0.3333 2 d S T P . .


_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
Zn1 O2 2.100(6) . ?
Zn1 O2 2.100(6) 104_665 ?
Zn1 O2 2.100(6) 80_445 ?
Zn1 O2 2.100(6) 169 ?
Zn1 O2 2.100(6) 131_655 ?
Zn1 O2 2.100(6) 59_454 ?
Ho1 O3 2.424(8) 30_554 ?
Ho1 O3 2.424(8) . ?
Ho1 O3 2.424(8) 84_544 ?
Ho1 O1 2.359(6) 24 ?
Ho1 O1 2.359(6) 84_544 ?
Ho1 O1 2.359(6) 85_445 ?
Ho1 O1 2.359(6) . ?
Ho1 O1 2.359(6) 42_644 ?
Ho1 O1 2.359(6) 30_554 ?
C1 O1 1.250(9) . ?
C1 O2 1.247(9) . ?
C1 C2 1.522(11) . ?
O3 C2 1.403(9) . ?
O3 C2 1.403(9) 85_445 ?
Zn2 O1W 2.075(10) . ?
Zn2 O1W 2.075(10) 30_554 ?
Zn2 O1W 2.075(10) 53_554 ?
Zn2 O1W 2.075(10) 10 ?
Zn2 O1W 2.075(10) 33_554 ?
Zn2 O1W 2.075(10) 50_554 ?

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 Zn1 O2 180.0 . 169 ?
O2 Zn1 O2 93.3(3) 131_655 80_445 ?
O2 Zn1 O2 86.7(3) 131_655 104_665 ?
O2 Zn1 O2 93.3(3) . 131_655 ?
O2 Zn1 O2 93.3(3) . 104_665 ?
O2 Zn1 O2 86.7(3) 169 131_655 ?
O2 Zn1 O2 93.3(3) 169 80_445 ?
O2 Zn1 O2 86.7(3) . 59_454 ?
O2 Zn1 O2 86.7(3) 59_454 80_445 ?
O2 Zn1 O2 93.3(3) 169 59_454 ?
O2 Zn1 O2 86.7(3) 169 104_665 ?
O2 Zn1 O2 180.0 131_655 59_454 ?
O2 Zn1 O2 93.3(3) 59_454 104_665 ?
O2 Zn1 O2 86.7(3) . 80_445 ?
O2 Zn1 O2 180.0(3) 80_445 104_665 ?
O3 Ho1 O3 120.0 . 30_554 ?
O3 Ho1 O3 120.0 30_554 84_544 ?
O3 Ho1 O3 120.0 . 84_544 ?
O1 Ho1 O3 136.77(17) 42_644 . ?
O1 Ho1 O3 72.66(15) 85_445 84_544 ?
O1 Ho1 O3 72.66(15) 84_544 . ?
O1 Ho1 O3 64.50(14) . . ?
O1 Ho1 O3 136.77(17) 24 84_544 ?
O1 Ho1 O3 72.66(15) . 30_554 ?
O1 Ho1 O3 64.50(14) 85_445 . ?
O1 Ho1 O3 64.50(14) 42_644 84_544 ?
O1 Ho1 O3 136.77(17) 30_554 . ?
O1 Ho1 O3 64.50(14) 84_544 84_544 ?
O1 Ho1 O3 136.77(17) 84_544 30_554 ?
O1 Ho1 O3 72.66(15) 30_554 84_544 ?
O1 Ho1 O3 136.77(17) 85_445 30_554 ?
O1 Ho1 O3 136.77(17) . 84_544 ?
O1 Ho1 O3 64.50(14) 30_554 30_554 ?
O1 Ho1 O3 72.66(15) 42_644 30_554 ?
O1 Ho1 O3 64.50(14) 24 30_554 ?
O1 Ho1 O3 72.66(15) 24 . ?
O1 Ho1 O1 145.3(3) 85_445 30_554 ?
O1 Ho1 O1 78.8(3) 30_554 . ?
O1 Ho1 O1 86.5(3) 84_544 85_445 ?
O1 Ho1 O1 78.8(3) 42_644 24 ?
O1 Ho1 O1 129.0(3) 42_644 84_544 ?
O1 Ho1 O1 145.3(3) 84_544 24 ?
O1 Ho1 O1 129.0(3) 85_445 . ?
O1 Ho1 O1 78.8(3) 85_445 24 ?
O1 Ho1 O1 78.8(3) 84_544 30_554 ?
O1 Ho1 O1 129.0(3) 30_554 24 ?
O1 Ho1 O1 78.8(3) 42_644 85_445 ?
O1 Ho1 O1 145.3(3) 42_644 . ?
O1 Ho1 O1 86.5(3) 42_644 30_554 ?
O1 Ho1 O1 78.8(3) 84_544 . ?
O1 Ho1 O1 86.5(3) 24 . ?
O1 C1 C2 117.1(7) . . ?
O2 C1 O1 123.5(7) . . ?
O2 C1 C2 119.4(7) . . ?
C2 O3 Ho1 122.8(4) . . ?
C2 O3 Ho1 122.8(4) 85_445 . ?
C2 O3 C2 114.4(9) 85_445 . ?
C1 O1 Ho1 126.7(5) . . ?
C1 O2 Zn1 139.2(5) . . ?
O3 C2 C1 108.8(6) . . ?
O1W Zn2 O1W 90.0 50_554 33_554 ?
O1W Zn2 O1W 90.0 50_554 30_554 ?
O1W Zn2 O1W 90.0 . 33_554 ?
O1W Zn2 O1W 90.0 . 30_554 ?
O1W Zn2 O1W 90.0 30_554 33_554 ?
O1W Zn2 O1W 90.0 . 10 ?
O1W Zn2 O1W 90.0 10 30_554 ?
O1W Zn2 O1W 180.0 . 50_554 ?
O1W Zn2 O1W 180.0 53_554 30_554 ?
O1W Zn2 O1W 90.0 10 50_554 ?
O1W Zn2 O1W 180.0 10 33_554 ?
O1W Zn2 O1W 90.0 . 53_554 ?
O1W Zn2 O1W 90.0 53_554 33_554 ?
O1W Zn2 O1W 90.0 10 53_554 ?
O1W Zn2 O1W 90.0 50_554 53_554 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.150
_oxdiff_exptl_absorpt_empirical_full_min 0.902
####################################################################### 
# 
# 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_mo_180424_LS_FI_EuZnodaH_LS_0m
_database_code_depnum_ccdc_archive 'CCDC 1852121'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT417_mo_180424_LS_FI_EuZnodaH_LS_0m 
;
PROBLEM: Short Inter D-H..H-D       H1W      ..H1W              1.32 Ang.  
RESPONSE: This is not an intermolecular H-H distance but intermolecular in
a water molecule placed over a mirror plane.
;
_vrf_PLAT601_mo_180424_LS_FI_EuZnodaH_LS_0m 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        411 Ang**3
RESPONSE: This compound is a MOF with large voids occupied by disordered
solvent molecules that were not modelled.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H36 Eu2 O40.69 Zn3'
_chemical_formula_weight         1475.20

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'
Eu Eu -0.1578 3.6682 '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      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   14.6903(7)
_cell_length_b                   14.6903(7)
_cell_length_c                   15.6887(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2932.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      30.125

_exptl_crystal_description       'hexagonal needle'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             1443
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    3.411
_shelx_estimated_absorpt_T_min   0.476
_shelx_estimated_absorpt_T_max   0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and \j scans'
_diffrn_detector_area_resol_mean 10.83333
_diffrn_reflns_number            70416
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.051
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1051
_reflns_number_gt                840
_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_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0543P)²+6.8753P] 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         1051
_refine_ls_number_parameters     75
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.077
_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
Eu1 Eu 0.333333 0.666667 0.250000 0.02193(18) Uani 1 6 d S T P A .
C1 C 0.3512(3) 0.4826(3) 0.3601(3) 0.0394(9) Uani 1 1 d D . . . .
O1 O 0.3850(2) 0.5800(2) 0.35473(18) 0.0364(7) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.500000 0.500000 0.0245(2) Uani 1 4 d DS T P . .
O3 O 0.23524(15) 0.4705(3) 0.250000 0.0343(9) Uani 1 2 d DS T P . .
C2A C 0.2494(10) 0.4096(8) 0.3140(9) 0.042(3) Uani 0.57(2) 1 d D . P A 4
H2AA H 0.253500 0.351769 0.288123 0.051 Uiso 0.57(2) 1 calc R U P A 4
H2BA H 0.190881 0.380982 0.353608 0.051 Uiso 0.57(2) 1 calc R U P A 4
O2A O 0.3933(12) 0.4389(10) 0.4000(9) 0.039(3) Uani 0.57(2) 1 d D . P A 4
C2B C 0.2787(15) 0.4142(13) 0.2902(11) 0.042(3) Uani 0.43(2) 1 d D . P A 5
H2AB H 0.317477 0.397540 0.249011 0.051 Uiso 0.43(2) 1 calc R U P A 5
H2BB H 0.223112 0.349001 0.313862 0.051 Uiso 0.43(2) 1 calc R U P A 5
O2B O 0.3719(13) 0.4395(14) 0.4201(9) 0.039(3) Uani 0.43(2) 1 d D . P A 5
O1W O 0.4922(3) 0.3496(3) 0.500000 0.0347(9) Uani 1 2 d DS T P A .
H1W H 0.5314(17) 0.362(4) 0.4579(6) 0.052 Uiso 1 1 d D U . . .
O2WA O 0.201(3) 0.234(3) 0.500000 0.125(11) Uiso 0.28(2) 2 d S U . B 1
O2WB O 0.292(8) 0.176(7) 0.500000 0.125(11) Uiso 0.12(2) 2 d S U . C 2
O2WC O 0.250(3) 0.202(3) 0.4659(19) 0.125(11) Uiso 0.191(14) 1 d . U . D -3


_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
Eu1 O1 2.421(3) 11 ?
Eu1 O1 2.421(3) 2_665 ?
Eu1 O1 2.421(3) 12_565 ?
Eu1 O1 2.421(3) 3_565 ?
Eu1 O1 2.421(3) . ?
Eu1 O1 2.421(3) 10_665 ?
Eu1 O3 2.496(4) 2_665 ?
Eu1 O3 2.496(4) . ?
Eu1 O3 2.496(4) 3_565 ?
C1 O2B 1.254(12) . ?
C1 O2A 1.258(9) . ?
C1 O1 1.262(5) . ?
C1 C2B 1.509(13) . ?
C1 C2A 1.518(10) . ?
Zn1 O2B 2.057(12) 13_666 ?
Zn1 O2B 2.057(12) 16_556 ?
Zn1 O2B 2.057(12) . ?
Zn1 O2B 2.057(12) 4_665 ?
Zn1 O2A 2.077(8) . ?
Zn1 O2A 2.077(8) 13_666 ?
Zn1 O2A 2.077(9) 4_665 ?
Zn1 O2A 2.077(8) 16_556 ?
Zn1 O1W 2.155(4) 13_666 ?
Zn1 O1W 2.155(4) . ?
O3 C2B 1.419(12) . ?
O3 C2B 1.419(12) 11 ?
O3 C2A 1.427(9) . ?
O3 C2A 1.427(9) 11 ?
C2A H2AA 0.9700 . ?
C2A H2BA 0.9700 . ?
C2B H2AB 0.9700 . ?
C2B H2BB 0.9700 . ?
O1W H1W 0.834(10) . ?
O1W H1W 0.834(10) 16_556 ?

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
O1 Eu1 O1 148.51(13) 11 2_665 ?
O1 Eu1 O1 78.99(11) 11 12_565 ?
O1 Eu1 O1 86.78(15) 2_665 12_565 ?
O1 Eu1 O1 86.78(15) 11 3_565 ?
O1 Eu1 O1 78.99(11) 2_665 3_565 ?
O1 Eu1 O1 125.83(13) 12_565 3_565 ?
O1 Eu1 O1 125.82(13) 11 . ?
O1 Eu1 O1 78.99(11) 2_665 . ?
O1 Eu1 O1 148.51(13) 12_565 . ?
O1 Eu1 O1 78.99(11) 3_565 . ?
O1 Eu1 O1 78.99(11) 11 10_665 ?
O1 Eu1 O1 125.83(13) 2_665 10_665 ?
O1 Eu1 O1 78.99(11) 12_565 10_665 ?
O1 Eu1 O1 148.51(13) 3_565 10_665 ?
O1 Eu1 O1 86.78(15) . 10_665 ?
O1 Eu1 O3 136.61(7) 11 2_665 ?
O1 Eu1 O3 62.91(6) 2_665 2_665 ?
O1 Eu1 O3 74.25(7) 12_565 2_665 ?
O1 Eu1 O3 136.61(7) 3_565 2_665 ?
O1 Eu1 O3 74.26(7) . 2_665 ?
O1 Eu1 O3 62.91(6) 10_665 2_665 ?
O1 Eu1 O3 62.91(6) 11 . ?
O1 Eu1 O3 136.61(7) 2_665 . ?
O1 Eu1 O3 136.61(7) 12_565 . ?
O1 Eu1 O3 74.25(7) 3_565 . ?
O1 Eu1 O3 62.91(6) . . ?
O1 Eu1 O3 74.25(7) 10_665 . ?
O3 Eu1 O3 120.0 2_665 . ?
O1 Eu1 O3 74.25(7) 11 3_565 ?
O1 Eu1 O3 74.25(7) 2_665 3_565 ?
O1 Eu1 O3 62.91(6) 12_565 3_565 ?
O1 Eu1 O3 62.91(6) 3_565 3_565 ?
O1 Eu1 O3 136.61(7) . 3_565 ?
O1 Eu1 O3 136.61(7) 10_665 3_565 ?
O3 Eu1 O3 120.0 2_665 3_565 ?
O3 Eu1 O3 120.0 . 3_565 ?
O2B C1 O1 124.4(9) . . ?
O2A C1 O1 126.6(7) . . ?
O2B C1 C2B 118.6(11) . . ?
O1 C1 C2B 116.9(6) . . ?
O2A C1 C2A 116.1(8) . . ?
O1 C1 C2A 117.3(5) . . ?
C1 O1 Eu1 126.4(3) . . ?
O2B Zn1 O2B 180.0 13_666 . ?
O2B Zn1 O2B 75.1(10) 16_556 . ?
O2B Zn1 O1W 89.4(5) 13_666 13_666 ?
O2B Zn1 O1W 90.6(5) 16_556 13_666 ?
O2B Zn1 O1W 90.6(5) . 13_666 ?
O2B Zn1 O1W 89.4(5) 4_665 13_666 ?
O2A Zn1 O1W 94.9(3) . 13_666 ?
O2A Zn1 O1W 85.1(3) 13_666 13_666 ?
O2A Zn1 O1W 85.1(3) 4_665 13_666 ?
O2A Zn1 O1W 94.9(3) 16_556 13_666 ?
O2B Zn1 O1W 90.6(5) 13_666 . ?
O2B Zn1 O1W 89.4(5) 16_556 . ?
O2B Zn1 O1W 89.4(5) . . ?
O2B Zn1 O1W 90.6(5) 4_665 . ?
O2A Zn1 O1W 85.1(3) . . ?
O2A Zn1 O1W 94.9(3) 13_666 . ?
O2A Zn1 O1W 94.9(3) 4_665 . ?
O2A Zn1 O1W 85.1(3) 16_556 . ?
O1W Zn1 O1W 180.0 13_666 . ?
C2B O3 Eu1 120.3(7) . . ?
C2B O3 Eu1 120.3(7) 11 . ?
C2A O3 Eu1 122.9(4) . . ?
C2A O3 Eu1 122.9(4) 11 . ?
O3 C2A C1 107.1(7) . . ?
O3 C2A H2AA 110.3 . . ?
C1 C2A H2AA 110.3 . . ?
O3 C2A H2BA 110.3 . . ?
C1 C2A H2BA 110.3 . . ?
H2AA C2A H2BA 108.6 . . ?
C1 O2A Zn1 127.8(8) . . ?
O3 C2B C1 108.0(9) . . ?
O3 C2B H2AB 110.1 . . ?
C1 C2B H2AB 110.1 . . ?
O3 C2B H2BB 110.1 . . ?
C1 C2B H2BB 110.1 . . ?
H2AB C2B H2BB 108.4 . . ?
C1 O2B Zn1 129.8(12) . . ?
Zn1 O1W H1W 95(3) . . ?
Zn1 O1W H1W 95(3) . 16_556 ?
H1W O1W H1W 105(3) . 16_556 ?

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
O2B C1 O1 Eu1 -172.6(11) . . . . ?
O2A C1 O1 Eu1 162.2(10) . . . . ?
C2B C1 O1 Eu1 5.7(11) . . . . ?
C2A C1 O1 Eu1 -17.8(10) . . . . ?
C2A O3 C2A C1 163.7(15) 11 . . . ?
Eu1 O3 C2A C1 -16.3(15) . . . . ?
O2A C1 C2A O3 -159.3(15) . . . . ?
O1 C1 C2A O3 20.7(15) . . . . ?
O1 C1 O2A Zn1 22(2) . . . . ?
C2A C1 O2A Zn1 -158.3(16) . . . . ?
C2B O3 C2B C1 -153.0(17) 11 . . . ?
Eu1 O3 C2B C1 27.0(17) . . . . ?
O2B C1 C2B O3 157.7(15) . . . . ?
O1 C1 C2B O3 -20.7(18) . . . . ?
O1 C1 O2B Zn1 -26(2) . . . . ?
C2B C1 O2B Zn1 155.3(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1W O1 0.834(10) 1.951(14) 2.767(4) 166(4) 4_665 yes
O1W H1W O2B^e 0.834(10) 2.59(5) 2.996(18) 111(4) 4_665 yes

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.110


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_DyZnODA_C
_database_code_depnum_ccdc_archive 'CCDC 1851034'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.12(C384 H384 Dy32 O480 Zn32), 2(H12 O6 Zn1), 6(O)'
_chemical_formula_sum            'C48 H72 Dy4 O78 Zn6'
_chemical_formula_weight         2939.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H88 O76 Zn6 Dy4'
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'
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      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   25.6376(6)
_cell_length_b                   25.6376(6)
_cell_length_c                   25.6376(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16851.3(12)
_cell_formula_units_Z            8.000064
_cell_measurement_reflns_used    2883
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1780
_cell_measurement_theta_min      2.2320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.312
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             11424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-21 -7 -29 0.0270
4 -36 -4 0.0212
23 -6 27 0.0255
-7 35 1 0.0292
7 -16 -32 0.0187
31 17 -8 0.0385
-4 18 31 0.0218
-30 -19 5 0.0270
0 0 -1 0.0159
-5 -1 -1 0.0255

_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-21.1752 -6.5799 -28.5288 -0.1275 -0.5321 0.8371
4.4839 -35.6045 -4.0044 0.1665 0.6938 0.7006
22.9154 -5.9586 27.3222 0.1872 0.7812 -0.5955
-6.5017 35.4954 1.4264 -0.1806 -0.7527 -0.6332
6.7156 -15.9667 -31.7348 0.5906 -0.1416 0.7944
30.6743 17.3553 -7.9407 0.8457 -0.2028 -0.4937
-3.5889 17.9101 31.1898 -0.5080 0.1218 -0.8527
-30.3664 -18.7936 5.4141 -0.8041 0.1928 0.5623
-0.0001 -0.0093 -1.0001 0.0134 -0.0164 0.0178
-4.9976 -0.9995 -0.9870 -0.1074 -0.0416 0.0859

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13234
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.421
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  22.00   1.00  120.00    --  -27.26  57.00 -90.00   55
  2  ω   -111.00  19.00   1.00  120.00    --  -27.26 -19.00-150.00  130
  3  ω    -92.00 -46.00   1.00  120.00    --  -27.26 178.00 -30.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0241599000
_diffrn_orient_matrix_UB_12      -0.0001215000
_diffrn_orient_matrix_UB_13      -0.0134367000
_diffrn_orient_matrix_UB_21      0.0091038000
_diffrn_orient_matrix_UB_22      -0.0202019000
_diffrn_orient_matrix_UB_23      0.0165521000
_diffrn_orient_matrix_UB_31      -0.0099286000
_diffrn_orient_matrix_UB_32      -0.0189495000
_diffrn_orient_matrix_UB_33      -0.0176009000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                643
_reflns_number_total             872
_reflns_odcompleteness_completeness 99.89
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.232
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0149P)²+243.4259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0643
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5) O2W(0.25)
3.a Rotating group:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_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
Dy1 Dy 0.500000 0.500000 0.750000 0.02115(13) Uani 1 6 d S T P . .
Zn1 Zn 0.500000 0.750000 0.750000 0.0210(2) Uani 1 6 d S T P . .
Zn2 Zn 0.625000 0.625000 0.625000 0.0434(5) Uani 1 12 d S T P . .
O3 O 0.43283(10) 0.56717(10) 0.750000 0.0306(9) Uani 1 2 d S T P . .
O1 O 0.53034(11) 0.58685(11) 0.75825(12) 0.0353(7) Uani 1 1 d . . . . .
O1W O 0.54398(18) 0.625000 0.625000 0.0563(14) Uani 1 2 d S T P . .
H1WA H 0.530574 0.651661 0.643458 0.084 Uiso 0.5 1 d GR . . . .
H1WB H 0.530574 0.597301 0.641832 0.084 Uiso 0.5 1 d GR . . . .
O2 O 0.52150(11) 0.67212(11) 0.76303(12) 0.0321(7) Uani 1 1 d . . . . .
C1 C 0.50279(15) 0.62743(14) 0.75827(14) 0.0261(8) Uani 1 1 d . . . . .
C2 C 0.44474(17) 0.62071(16) 0.7528(2) 0.0410(11) Uani 1 1 d . . . . .
H2A H 0.427182 0.636205 0.782533 0.049 Uiso 1 1 calc R . . . .
H2B H 0.432692 0.638188 0.721496 0.049 Uiso 1 1 calc R . . . .
O2W O 0.4199(5) 0.625000 0.625000 0.097(4) Uani 0.5 2 d S T P . .


_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 O3 2.436(4) 80_546 ?
Dy1 O3 2.436(4) . ?
Dy1 O3 2.436(4) 59_465 ?
Dy1 O1 2.368(3) 80_546 ?
Dy1 O1 2.368(3) 18_645 ?
Dy1 O1 2.368(3) . ?
Dy1 O1 2.368(3) 70_464 ?
Dy1 O1 2.368(3) 59_465 ?
Dy1 O1 2.368(3) 86_556 ?
Zn1 O2 2.098(3) 103_567 ?
Zn1 O2 2.098(3) 121_666 ?
Zn1 O2 2.098(3) 82_546 ?
Zn1 O2 2.098(3) 31_654 ?
Zn1 O2 2.098(3) 154_575 ?
Zn1 O2 2.098(3) . ?
Zn2 O1W 2.077(5) 9 ?
Zn2 O1W 2.077(5) . ?
Zn2 O1W 2.077(5) 54_465 ?
Zn2 O1W 2.077(5) 26_654 ?
Zn2 O1W 2.077(5) 5 ?
Zn2 O1W 2.077(5) 82_546 ?
O3 C2 1.408(5) . ?
O3 C2 1.408(5) 86_556 ?
O1 C1 1.257(4) . ?
O1W H1WA 0.8996 . ?
O1W H1WA 0.8996 52_465 ?
O1W H1WB 0.8993 52_465 ?
O1W H1WB 0.8993 . ?
O2 C1 1.248(4) . ?
C1 C2 1.505(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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
O3 Dy1 O3 120.0 59_465 80_546 ?
O3 Dy1 O3 120.0 80_546 . ?
O3 Dy1 O3 120.0 59_465 . ?
O1 Dy1 O3 72.82(7) . 59_465 ?
O1 Dy1 O3 72.82(7) 18_645 . ?
O1 Dy1 O3 136.72(8) 86_556 59_465 ?
O1 Dy1 O3 72.82(7) 70_464 59_465 ?
O1 Dy1 O3 136.72(8) 70_464 . ?
O1 Dy1 O3 72.82(7) 59_465 80_546 ?
O1 Dy1 O3 64.37(7) 18_645 59_465 ?
O1 Dy1 O3 64.37(7) . . ?
O1 Dy1 O3 136.72(8) 80_546 59_465 ?
O1 Dy1 O3 64.37(7) 86_556 . ?
O1 Dy1 O3 136.72(8) . 80_546 ?
O1 Dy1 O3 72.82(7) 80_546 . ?
O1 Dy1 O3 72.82(7) 86_556 80_546 ?
O1 Dy1 O3 136.72(8) 59_465 . ?
O1 Dy1 O3 136.72(8) 18_645 80_546 ?
O1 Dy1 O3 64.37(7) 59_465 59_465 ?
O1 Dy1 O3 64.37(7) 70_464 80_546 ?
O1 Dy1 O3 64.37(7) 80_546 80_546 ?
O1 Dy1 O1 145.64(14) . 70_464 ?
O1 Dy1 O1 86.56(15) 70_464 59_465 ?
O1 Dy1 O1 78.72(12) . 80_546 ?
O1 Dy1 O1 78.72(12) 86_556 70_464 ?
O1 Dy1 O1 86.56(15) . 18_645 ?
O1 Dy1 O1 78.72(12) 18_645 70_464 ?
O1 Dy1 O1 78.72(12) 80_546 59_465 ?
O1 Dy1 O1 128.73(14) 80_546 70_464 ?
O1 Dy1 O1 128.73(14) . 86_556 ?
O1 Dy1 O1 78.72(12) . 59_465 ?
O1 Dy1 O1 78.72(12) 86_556 18_645 ?
O1 Dy1 O1 145.64(14) 86_556 59_465 ?
O1 Dy1 O1 145.64(14) 18_645 80_546 ?
O1 Dy1 O1 128.73(14) 18_645 59_465 ?
O1 Dy1 O1 86.56(15) 86_556 80_546 ?
O2 Zn1 O2 93.25(12) . 103_567 ?
O2 Zn1 O2 180.00(5) 154_575 82_546 ?
O2 Zn1 O2 86.75(12) 154_575 121_666 ?
O2 Zn1 O2 86.75(12) . 31_654 ?
O2 Zn1 O2 86.75(12) 103_567 121_666 ?
O2 Zn1 O2 180.0 103_567 31_654 ?
O2 Zn1 O2 93.25(12) 103_567 82_546 ?
O2 Zn1 O2 93.25(12) . 154_575 ?
O2 Zn1 O2 180.0 . 121_666 ?
O2 Zn1 O2 86.75(12) 103_567 154_575 ?
O2 Zn1 O2 93.25(12) 31_654 121_666 ?
O2 Zn1 O2 93.25(12) 31_654 154_575 ?
O2 Zn1 O2 93.25(12) 82_546 121_666 ?
O2 Zn1 O2 86.75(12) . 82_546 ?
O2 Zn1 O2 86.75(12) 31_654 82_546 ?
O1W Zn2 O1W 180.0 82_546 9 ?
O1W Zn2 O1W 90.000(1) 26_654 54_465 ?
O1W Zn2 O1W 90.000(1) 5 . ?
O1W Zn2 O1W 90.000(1) 82_546 26_654 ?
O1W Zn2 O1W 90.000(1) 9 . ?
O1W Zn2 O1W 90.0 9 26_654 ?
O1W Zn2 O1W 90.0 9 54_465 ?
O1W Zn2 O1W 90.0 82_546 5 ?
O1W Zn2 O1W 90.0 82_546 . ?
O1W Zn2 O1W 90.000(1) 9 5 ?
O1W Zn2 O1W 180.0 26_654 . ?
O1W Zn2 O1W 90.0 26_654 5 ?
O1W Zn2 O1W 90.0 54_465 . ?
O1W Zn2 O1W 90.000(1) 82_546 54_465 ?
O1W Zn2 O1W 180.0 5 54_465 ?
C2 O3 Dy1 122.4(2) . . ?
C2 O3 Dy1 122.4(2) 86_556 . ?
C2 O3 C2 115.2(4) . 86_556 ?
C1 O1 Dy1 126.4(3) . . ?
Zn2 O1W H1WA 112.466(13) . 52_465 ?
Zn2 O1W H1WA 112.5 . . ?
Zn2 O1W H1WB 112.5 . . ?
Zn2 O1W H1WB 112.47(2) . 52_465 ?
H1WA O1W H1WA 135.1 . 52_465 ?
H1WA O1W H1WB 101.6 52_465 52_465 ?
H1WA O1W H1WB 101.6 . . ?
H1WA O1W H1WB 60.4 . 52_465 ?
H1WB O1W H1WA 60.4 . 52_465 ?
H1WB O1W H1WB 135.0 . 52_465 ?
C1 O2 Zn1 139.2(3) . . ?
O1 C1 C2 117.4(3) . . ?
O2 C1 O1 122.9(4) . . ?
O2 C1 C2 119.6(3) . . ?
O3 C2 C1 109.3(3) . . ?
O3 C2 H2A 109.8 . . ?
O3 C2 H2B 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.126
_oxdiff_exptl_absorpt_empirical_full_min 0.884
####################################################################### 
# 
# 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_TbZnODA
_database_code_depnum_ccdc_archive 'CCDC 1851036'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_TbZnODA             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        500 Ang**3
RESPONSE: the solvent couldn't be modeled
;
_vrf_PLAT420_TbZnODA             
;
PROBLEM: D-H Without Acceptor       O1W      --H1WB           Please Check
RESPONSE: lighter disorder
;
# Added during the CSD deposition process: Thursday 21 June 2018 06:29 PM
# end Validation Reply Form

_audit_creation_date             2018-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C48 H72 O72 Tb4 Zn6), 1.5(O)'
_chemical_formula_sum            'C24 H36 O37.50 Tb2 Zn3'
_chemical_formula_weight         1438.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H24 O24 Zn2 Tb1.5'
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'
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      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   14.6815(3)
_cell_length_b                   14.6815(3)
_cell_length_c                   15.7025(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2931.16(13)
_cell_formula_units_Z            1.999992
_cell_measurement_reflns_used    4523
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7180
_cell_measurement_theta_min      2.5790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.678
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 10 19 0.1187
17 -19 0 0.0671
8 -12 -18 0.1145
-3 0 -22 0.1290
-13 13 -15 0.1043
-17 19 0 0.0755
-9 6 20 0.1363
-11 -10 0 0.0699
11 9 0 0.0546
-1 0 0 0.0637
1 0 0 0.0450
-1 2 -5 0.1021
2 2 -5 0.0877

_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.109
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.0455 10.1691 19.1282 -0.0235 -0.0986 0.9948
16.7857 -18.8715 0.0965 0.2138 0.8917 -0.3989
8.3441 -11.5111 -18.1157 0.0435 0.1821 -0.9823
-2.7181 0.4859 -21.9289 -0.1103 -0.4595 -0.8813
-13.0071 12.8313 -15.3555 -0.2184 -0.9107 -0.3505
-16.7760 18.8784 0.0557 -0.2131 -0.8890 0.4052
-8.6421 5.7638 20.0365 0.2757 -0.0661 0.9590
-11.1215 -9.5547 -0.3235 0.9624 -0.2308 -0.1430
11.3385 9.3249 -0.3105 -0.9663 0.2317 0.1120
-0.9989 0.0000 -0.0002 0.0437 -0.0344 0.0038
0.9989 -0.0000 0.0002 -0.0437 0.0344 -0.0038
-0.9972 1.9937 -4.9960 -0.1031 -0.1488 -0.1655
1.9994 1.9936 -4.9953 -0.2341 -0.0455 -0.1768

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9907
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.090
_diffrn_reflns_theta_min         1.602
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -83.00   1.00   10.00    --  -28.56 178.00  60.00   35
  2  ω   -100.00   5.00   1.00   10.00    --  -28.56 -57.00   0.00  105
  3  ω    -91.00   6.00   1.00   10.00    --  -28.56 -57.00-150.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0437145000
_diffrn_orient_matrix_UB_12      -0.0501623000
_diffrn_orient_matrix_UB_13      0.0093373000
_diffrn_orient_matrix_UB_21      0.0344638000
_diffrn_orient_matrix_UB_22      -0.0165146000
_diffrn_orient_matrix_UB_23      0.0163176000
_diffrn_orient_matrix_UB_31      -0.0037832000
_diffrn_orient_matrix_UB_32      0.0179828000
_diffrn_orient_matrix_UB_33      0.0410557000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                966
_reflns_number_total             1134
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.196
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+7.7071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5) O2W(0.125)
4.a Rotating group:
 O1W(H1WA,H1WB)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_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
Tb1 Tb 0.333333 0.666667 0.750000 0.0214(2) Uani 1 6 d S T P . .
Zn1 Zn 0.500000 0.500000 0.500000 0.0240(3) Uani 1 4 d S T P . .
O1W O 0.3492(3) 0.4921(4) 0.500000 0.0324(10) Uani 1 2 d S T P . .
H1WA H 0.344570 0.545233 0.534364 0.049 Uiso 0.5 1 d GR . . A -1
H1WB H 0.291241 0.429554 0.526605 0.049 Uiso 0.5 1 d GR . . A -1
O3 O 0.5281(4) 0.7641(2) 0.750000 0.0333(11) Uani 1 2 d S T P . .
O1 O 0.4184(2) 0.6145(3) 0.6458(2) 0.0345(7) Uani 1 1 d . . . . .
O2 O 0.5591(3) 0.6152(3) 0.5914(3) 0.0608(12) Uani 1 1 d . . . . .
C1 C 0.5154(4) 0.6482(4) 0.6403(3) 0.0372(10) Uani 1 1 d . . . . .
C2 C 0.5865(4) 0.7387(5) 0.6960(4) 0.069(2) Uani 1 1 d . . . . .
H2A H 0.630742 0.720442 0.729263 0.083 Uiso 1 1 calc R . . . .
H2B H 0.631739 0.799110 0.660965 0.083 Uiso 1 1 calc R . . . .
O2W O 0.220(4) 0.221(4) 0.500000 0.109(14) Uiso 0.25 2 d S TU P . .


_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 O3 2.476(5) 3_565 ?
Tb1 O3 2.476(5) . ?
Tb1 O3 2.476(5) 2_665 ?
Tb1 O1 2.404(3) 12_566 ?
Tb1 O1 2.404(3) 3_565 ?
Tb1 O1 2.404(3) 11_556 ?
Tb1 O1 2.404(3) . ?
Tb1 O1 2.404(3) 10_666 ?
Tb1 O1 2.404(3) 2_665 ?
Zn1 O1W 2.158(4) . ?
Zn1 O1W 2.158(4) 13_666 ?
Zn1 O2 2.050(4) 13_666 ?
Zn1 O2 2.050(4) 16_556 ?
Zn1 O2 2.050(4) . ?
Zn1 O2 2.050(4) 4_665 ?
O1W H1WA 0.9785 . ?
O1W H1WB 0.9804 . ?
O3 C2 1.382(6) . ?
O3 C2 1.382(6) 12_566 ?
O1 C1 1.256(6) . ?
O2 C1 1.244(6) . ?
C1 C2 1.494(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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
O3 Tb1 O3 120.000(1) 2_665 . ?
O3 Tb1 O3 119.999(1) 2_665 3_565 ?
O3 Tb1 O3 120.001(1) 3_565 . ?
O1 Tb1 O3 74.00(8) . 3_565 ?
O1 Tb1 O3 74.00(8) 2_665 . ?
O1 Tb1 O3 63.27(8) 2_665 2_665 ?
O1 Tb1 O3 63.27(8) 12_566 . ?
O1 Tb1 O3 74.00(8) 3_565 2_665 ?
O1 Tb1 O3 63.27(8) 11_556 2_665 ?
O1 Tb1 O3 136.51(9) . 2_665 ?
O1 Tb1 O3 63.27(8) 10_666 3_565 ?
O1 Tb1 O3 74.00(8) 12_566 2_665 ?
O1 Tb1 O3 136.51(9) 11_556 . ?
O1 Tb1 O3 73.99(8) 11_556 3_565 ?
O1 Tb1 O3 136.51(9) 3_565 . ?
O1 Tb1 O3 136.51(9) 2_665 3_565 ?
O1 Tb1 O3 63.27(8) . . ?
O1 Tb1 O3 63.27(8) 3_565 3_565 ?
O1 Tb1 O3 136.51(9) 10_666 2_665 ?
O1 Tb1 O3 136.51(9) 12_566 3_565 ?
O1 Tb1 O3 74.00(8) 10_666 . ?
O1 Tb1 O1 147.99(17) 11_556 . ?
O1 Tb1 O1 86.98(18) . 10_666 ?
O1 Tb1 O1 78.73(14) 11_556 12_566 ?
O1 Tb1 O1 78.74(13) 2_665 . ?
O1 Tb1 O1 86.98(18) 11_556 3_565 ?
O1 Tb1 O1 78.73(13) 3_565 . ?
O1 Tb1 O1 78.73(13) 12_566 10_666 ?
O1 Tb1 O1 126.54(15) 12_566 . ?
O1 Tb1 O1 126.54(15) 11_556 2_665 ?
O1 Tb1 O1 78.73(13) 11_556 10_666 ?
O1 Tb1 O1 147.99(16) 3_565 12_566 ?
O1 Tb1 O1 147.99(17) 2_665 10_666 ?
O1 Tb1 O1 86.98(18) 2_665 12_566 ?
O1 Tb1 O1 126.54(15) 3_565 10_666 ?
O1 Tb1 O1 78.73(14) 2_665 3_565 ?
O1W Zn1 O1W 180.0 13_666 . ?
O2 Zn1 O1W 92.51(14) 16_556 . ?
O2 Zn1 O1W 92.51(14) 13_666 13_666 ?
O2 Zn1 O1W 92.51(14) 4_665 13_666 ?
O2 Zn1 O1W 87.49(14) 4_665 . ?
O2 Zn1 O1W 92.51(14) . . ?
O2 Zn1 O1W 87.49(14) . 13_666 ?
O2 Zn1 O1W 87.49(14) 13_666 . ?
O2 Zn1 O1W 87.49(14) 16_556 13_666 ?
O2 Zn1 O2 180.0(2) 16_556 4_665 ?
O2 Zn1 O2 88.8(3) 13_666 4_665 ?
O2 Zn1 O2 91.2(3) 4_665 . ?
O2 Zn1 O2 180.0 13_666 . ?
O2 Zn1 O2 88.8(3) 16_556 . ?
O2 Zn1 O2 91.2(3) 13_666 16_556 ?
Zn1 O1W H1WA 115.8 . . ?
Zn1 O1W H1WB 115.9 . . ?
H1WA O1W H1WB 97.9 . . ?
C2 O3 Tb1 122.5(3) 12_566 . ?
C2 O3 Tb1 122.5(3) . . ?
C2 O3 C2 115.0(6) . 12_566 ?
C1 O1 Tb1 126.0(3) . . ?
C1 O2 Zn1 131.8(3) . . ?
O1 C1 C2 117.5(4) . . ?
O2 C1 O1 126.3(4) . . ?
O2 C1 C2 116.2(4) . . ?
O3 C2 C1 110.3(4) . . ?
O3 C2 H2A 109.6 . . ?
O3 C2 H2B 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.072
_oxdiff_exptl_absorpt_empirical_full_min 0.924
####################################################################### 
# 
# 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_ErZnODA
_database_code_depnum_ccdc_archive 'CCDC 1851031'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.06(C384 H384 Er32 O480 Zn32), H6 O6 Zn1, 0.75(H4 O2)'
_chemical_formula_sum            'C24 H33 Er2 O37.50 Zn3'
_chemical_formula_weight         1452.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Er2 Zn3 C24 H36 O30'
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'
Er Er -0.2586 4.9576 '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      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   25.5664(5)
_cell_length_b                   25.5664(5)
_cell_length_c                   25.5664(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16711.3(9)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    6074
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.1490
_cell_measurement_theta_min      2.2470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.792
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
31 -14 11 0.0335
-7 -35 7 0.0305
-35 3 -9 0.0477
0 35 -9 0.0187
28 23 1 0.0206
-12 6 34 0.0471
-28 -23 -3 0.0431
5 -11 -34 0.0453
0 2 -4 0.0273
0 -2 2 0.0391
2 -4 -2 0.0362
-1 5 1 0.0218
-5 1 1 0.0424

_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.051
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
31.2752 -14.2136 11.0941 -0.8469 0.2997 0.4392
-6.7076 -34.6546 7.1197 -0.6308 0.2231 -0.7432
-34.7020 3.3711 -9.1856 0.6725 -0.2381 -0.7008
0.2452 34.9606 -8.7492 0.7491 -0.2650 0.6071
27.9525 22.5694 1.3704 0.0032 0.0085 1.0000
-11.6932 5.6153 33.6223 0.3308 0.9350 -0.1282
-27.5602 -22.9114 -2.8472 -0.0177 -0.0494 -0.9986
4.8907 -11.0987 -33.9352 -0.3314 -0.9365 -0.1150
0.3337 1.6609 -3.6636 0.0294 -0.1028 0.0332
0.3330 -2.3299 2.3305 -0.0556 0.0659 -0.0315
2.3330 -4.3368 -1.6688 -0.1345 -0.0448 -0.0263
-1.0004 5.0026 1.0021 0.1256 0.0251 0.0663
-4.9974 1.0015 1.0028 0.1085 0.0299 -0.0900

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            35284
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.484
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2536
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -45.00   0.75   20.00    --   -0.39 -37.00  30.00   36
  2  ω    -82.00 -55.00   0.75   20.00    --   -0.39-178.00 120.00   36
  3  ω     24.00  49.50   0.75   20.00    --   -0.39 -37.00  30.00   34
  4  ω    -12.00  14.25   0.75   20.00    --   -0.39 -37.00  30.00   35
  5  ω     -4.00  97.25   0.75   25.00    --   30.96  77.00   0.00  135
  6  ω     26.00 103.25   0.75   25.00    --   30.96  57.00 150.00  103
  7  ω      3.00  97.50   0.75   25.00    --   30.96  77.00 -90.00  126
  8  ω      2.00 108.50   0.75   25.00    --   30.96  77.00-150.00  142
  9  ω    -25.00   1.25   0.75   25.00    --  -31.75  57.00   0.00   35
 10  ω   -123.00 -36.00   0.75   25.00    --  -31.75 178.00 -30.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0173346366
_diffrn_orient_matrix_UB_12      0.0215999500
_diffrn_orient_matrix_UB_13      0.0002025134
_diffrn_orient_matrix_UB_21      -0.0005409089
_diffrn_orient_matrix_UB_22      -0.0006370500
_diffrn_orient_matrix_UB_23      0.0277259411
_diffrn_orient_matrix_UB_31      0.0216699534
_diffrn_orient_matrix_UB_32      0.0174179500
_diffrn_orient_matrix_UB_33      0.0008155034
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                807
_reflns_number_total             1053
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1053
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+292.0689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0836
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H1W(0.5) O2W(0.125) H2WA(0.125) H2WB(0.125)
3.a Free rotating group:
 O2W(H2WA,H2WB)
3.b Rotating group:
 O1W(H1W)
3.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_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
Zn1 Zn 0.250000 0.250000 0.000000 0.0199(2) Uani 1 6 d S T P . .
Er1 Er 0.500000 0.250000 0.000000 0.01936(13) Uani 1 6 d S T P . .
C1 C 0.37282(15) 0.25309(15) 0.00842(15) 0.0231(8) Uani 1 1 d . . . . .
O3 O 0.43312(11) 0.18312(11) 0.000000 0.0271(9) Uani 1 2 d S T P . .
O1 O 0.41374(11) 0.28060(12) 0.00838(12) 0.0312(7) Uani 1 1 d . . . . .
O2 O 0.32804(12) 0.27204(12) 0.01337(12) 0.0289(7) Uani 1 1 d . . . . .
C2 C 0.37930(17) 0.19509(18) 0.0025(2) 0.0379(11) Uani 1 1 d . . . . .
H2A H 0.363469 0.177257 0.031990 0.045 Uiso 1 1 calc R . . . .
H2B H 0.362008 0.183360 -0.029190 0.045 Uiso 1 1 calc R . . . .
Zn2 Zn 0.375000 0.375000 -0.125000 0.0390(5) Uani 1 12 d S T P . .
O1W O 0.2934(2) 0.375000 -0.125000 0.0545(15) Uani 1 2 d S T P . .
H1W H 0.282279 0.385510 -0.095450 0.082 Uiso 0.5 1 d GR . . . .
O2W O 0.1677(7) 0.375000 -0.125000 0.037(4) Uani 0.25 2 d S T P . .
H2WA H 0.187490 0.355433 -0.143223 0.056 Uiso 0.125 1 d G . . . .
H2WB H 0.181568 0.405101 -0.122151 0.056 Uiso 0.125 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
Zn1 O2 2.101(3) . ?
Zn1 O2 2.101(3) 104_665 ?
Zn1 O2 2.101(3) 80_445 ?
Zn1 O2 2.101(3) 169 ?
Zn1 O2 2.101(3) 131_655 ?
Zn1 O2 2.101(3) 59_454 ?
Er1 O3 2.418(4) 84_544 ?
Er1 O3 2.418(4) 30_554 ?
Er1 O3 2.418(4) . ?
Er1 O1 2.350(3) 24 ?
Er1 O1 2.350(3) 42_644 ?
Er1 O1 2.350(3) 85_445 ?
Er1 O1 2.350(3) . ?
Er1 O1 2.350(3) 84_544 ?
Er1 O1 2.350(3) 30_554 ?
C1 O1 1.261(5) . ?
C1 O2 1.250(5) . ?
C1 C2 1.500(6) . ?
O3 C2 1.411(5) . ?
O3 C2 1.411(5) 85_445 ?
Zn2 O1W 2.087(5) 10 ?
Zn2 O1W 2.087(5) 30_554 ?
Zn2 O1W 2.087(5) 53_554 ?
Zn2 O1W 2.087(5) 33_554 ?
Zn2 O1W 2.087(5) . ?
Zn2 O1W 2.087(5) 50_554 ?

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 Zn1 O2 180.0 . 169 ?
O2 Zn1 O2 93.24(12) 131_655 80_445 ?
O2 Zn1 O2 86.76(12) 131_655 104_665 ?
O2 Zn1 O2 93.24(12) . 131_655 ?
O2 Zn1 O2 93.24(12) . 104_665 ?
O2 Zn1 O2 86.76(12) 169 131_655 ?
O2 Zn1 O2 93.24(12) 169 80_445 ?
O2 Zn1 O2 86.76(12) . 59_454 ?
O2 Zn1 O2 86.76(12) 59_454 80_445 ?
O2 Zn1 O2 93.24(12) 169 59_454 ?
O2 Zn1 O2 86.76(12) 169 104_665 ?
O2 Zn1 O2 180.00(17) 131_655 59_454 ?
O2 Zn1 O2 93.24(12) 59_454 104_665 ?
O2 Zn1 O2 86.76(12) . 80_445 ?
O2 Zn1 O2 180.00(17) 80_445 104_665 ?
O3 Er1 O3 120.0 30_554 84_544 ?
O3 Er1 O3 120.0 84_544 . ?
O3 Er1 O3 120.0 30_554 . ?
O1 Er1 O3 136.73(8) 84_544 30_554 ?
O1 Er1 O3 64.65(7) 85_445 . ?
O1 Er1 O3 72.55(7) 42_644 30_554 ?
O1 Er1 O3 72.55(7) . 30_554 ?
O1 Er1 O3 72.55(7) 24 . ?
O1 Er1 O3 136.73(8) . 84_544 ?
O1 Er1 O3 136.73(8) 85_445 30_554 ?
O1 Er1 O3 72.55(7) 84_544 . ?
O1 Er1 O3 64.65(7) 30_554 30_554 ?
O1 Er1 O3 136.73(8) 42_644 . ?
O1 Er1 O3 64.65(7) 42_644 84_544 ?
O1 Er1 O3 136.73(8) 30_554 . ?
O1 Er1 O3 72.55(7) 85_445 84_544 ?
O1 Er1 O3 64.64(7) . . ?
O1 Er1 O3 72.55(7) 30_554 84_544 ?
O1 Er1 O3 64.65(7) 84_544 84_544 ?
O1 Er1 O3 136.73(8) 24 84_544 ?
O1 Er1 O3 64.65(7) 24 30_554 ?
O1 Er1 O1 145.10(15) 85_445 30_554 ?
O1 Er1 O1 78.67(12) 30_554 . ?
O1 Er1 O1 78.66(12) 42_644 85_445 ?
O1 Er1 O1 145.10(15) 84_544 24 ?
O1 Er1 O1 129.29(14) 84_544 42_644 ?
O1 Er1 O1 78.66(12) 42_644 24 ?
O1 Er1 O1 129.29(14) 85_445 . ?
O1 Er1 O1 78.66(12) 85_445 24 ?
O1 Er1 O1 86.55(16) 42_644 30_554 ?
O1 Er1 O1 129.29(14) 30_554 24 ?
O1 Er1 O1 86.55(16) 84_544 85_445 ?
O1 Er1 O1 78.67(12) 84_544 . ?
O1 Er1 O1 78.66(12) 84_544 30_554 ?
O1 Er1 O1 145.10(15) 42_644 . ?
O1 Er1 O1 86.54(16) 24 . ?
O1 C1 C2 117.4(4) . . ?
O2 C1 O1 123.0(4) . . ?
O2 C1 C2 119.6(3) . . ?
C2 O3 Er1 122.4(2) . . ?
C2 O3 Er1 122.4(2) 85_445 . ?
C2 O3 C2 115.2(5) 85_445 . ?
C1 O1 Er1 126.4(3) . . ?
C1 O2 Zn1 138.6(3) . . ?
O3 C2 C1 109.1(3) . . ?
O1W Zn2 O1W 180.0 50_554 . ?
O1W Zn2 O1W 90.0 50_554 30_554 ?
O1W Zn2 O1W 90.0 10 . ?
O1W Zn2 O1W 90.0 10 30_554 ?
O1W Zn2 O1W 90.0 30_554 . ?
O1W Zn2 O1W 180.0 10 33_554 ?
O1W Zn2 O1W 90.0 33_554 30_554 ?
O1W Zn2 O1W 90.0 10 50_554 ?
O1W Zn2 O1W 180.0 53_554 30_554 ?
O1W Zn2 O1W 90.0 33_554 50_554 ?
O1W Zn2 O1W 90.0 33_554 . ?
O1W Zn2 O1W 90.0 10 53_554 ?
O1W Zn2 O1W 90.0 53_554 . ?
O1W Zn2 O1W 90.0 33_554 53_554 ?
O1W Zn2 O1W 90.0 50_554 53_554 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.200
_oxdiff_exptl_absorpt_empirical_full_min 0.912
####################################################################### 
# 
# 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_PrZnODA
_database_code_depnum_ccdc_archive 'CCDC 1851033'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_PrZnODA             
;
PROBLEM: Short Inter D-H..H-D       H1W      ..H1W              1.32 Ang.
RESPONSE: Lighter dirsorder
;
_vrf_PLAT601_PrZnODA             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        531 Ang**3
RESPONSE: The solvent couldn't be modeled
;
# Added during the CSD deposition process: Thursday 21 June 2018 06:29 PM
# end Validation Reply Form

_audit_creation_date             2018-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C48 H72 O72 Pr4 Zn6), 1(O)'
_chemical_formula_sum            'C24 H36 O37 Pr2 Zn3'
_chemical_formula_weight         1394.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pr2 Zn3 C24 H42 O36'
_chemical_oxdiff_usercomment     'Ligeramente amarillos'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   15.1337(2)
_cell_length_b                   15.1337(2)
_cell_length_c                   15.3264(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3039.91(10)
_cell_formula_units_Z            1.99992
_cell_measurement_reflns_used    11639
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.1320
_cell_measurement_theta_min      2.6850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.821
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -18 4 0.0620
-1 1 5 0.0262
-1 1 -5 0.0999
-3 -2 -5 0.0813
3 2 5 0.0649
2 -2 5 0.0463
3 -2 -5 0.0337
-16 -3 -5 0.0828
-15 18 -9 0.1045
1 18 -4 0.0712
16 3 5 0.0667
17 -16 10 0.0561
-3 2 5 0.0337

_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.067
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0225 -18.1339 4.2579 -0.0130 -0.0987 0.9950
-1.0041 0.9930 4.9888 0.2216 -0.0832 0.0137
-0.9926 1.0023 -4.9896 -0.1629 0.1621 -0.0584
-2.9845 -1.9942 -4.9943 -0.1530 0.2429 0.1624
2.9845 1.9942 4.9943 0.1530 -0.2429 -0.1624
1.9909 -2.0000 4.9900 0.1335 -0.2015 0.0808
2.9998 -1.9900 -4.9871 -0.2706 0.0040 -0.0222
-16.4085 -2.7848 -5.0295 0.1024 0.7795 0.6179
-14.6009 18.1736 -9.3156 0.1058 0.8048 -0.5841
1.2289 17.5670 -3.6917 0.0046 0.0350 -0.9994
16.3148 2.9601 4.9560 -0.1017 -0.7741 -0.6249
16.7084 -16.3766 9.6242 -0.1179 -0.8972 0.4257
-2.9998 1.9900 4.9871 0.2706 -0.0040 0.0222

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.462
_diffrn_reflns_theta_min         2.658
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  -7.00   1.00   15.00    --  -31.90 -19.00 -30.00   26
  2  ω    -11.00  15.00   1.00    5.00    --   -0.39 -37.00  90.00   26
  3  ω     21.00  47.00   1.00    5.00    --   -0.39 -37.00  90.00   26
  4  ω     78.00 119.00   1.00   15.00    --   31.12-166.00 -43.00   41
  5  ω    -44.00  22.00   1.00   15.00    --  -31.90  57.00 150.00   66
  6  ω     57.00 109.00   1.00   15.00    --   31.12 178.00 150.00   52
  7  ω     62.00 114.00   1.00   15.00    --   31.12 178.00  90.00   52
  8  ω    -62.00  39.00   1.00   15.00    --  -31.90  57.00 -60.00  101
  9  ω    -76.00 -45.00   1.00    5.00    --   -0.39 -37.00  90.00   31
 10  ω   -116.00 -50.00   1.00   15.00    --  -31.90 -19.00 -30.00   66
 11  ω    -97.00  -8.00   1.00   15.00    --  -31.90   0.00-180.00   89
 12  ω    -89.00 -37.00   1.00    5.00    --   -0.39-178.00 -90.00   52
 13  ω    -85.00 -45.00   1.00   15.00    --  -31.90 178.00  90.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0197028000
_diffrn_orient_matrix_UB_12      0.0097354000
_diffrn_orient_matrix_UB_13      0.0385215000
_diffrn_orient_matrix_UB_21      -0.0398916000
_diffrn_orient_matrix_UB_22      -0.0003919000
_diffrn_orient_matrix_UB_23      -0.0246314000
_diffrn_orient_matrix_UB_31      -0.0308151000
_diffrn_orient_matrix_UB_32      -0.0532317000
_diffrn_orient_matrix_UB_33      0.0071471000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1279
_reflns_number_total             1576
_reflns_odcompleteness_completeness 97.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0972P)²+2.6801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1531
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2A) = Uanis(O2A)
Uanis(O2B) = Uanis(C2B)
3. Others
 Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(O2B)=1-FVAR(1)
 Sof(O2A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=FVAR(1)
 Fixed Sof: O2W(0.08334)
4.a Secondary CH2 refined with riding coordinates:
 C2B(H2BA,H2BB), C2A(H2AA,H2AB)
;
_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
Pr1 Pr 0.666667 0.333333 0.750000 0.01942(19) Uani 1 6 d S T P A .
Zn1 Zn 0.500000 0.500000 0.500000 0.0227(2) Uani 1 4 d S T P . .
O1W O 0.6458(2) 0.5087(3) 0.500000 0.0309(7) Uani 1 2 d S T P A .
O3 O 0.4719(3) 0.23594(14) 0.750000 0.0340(8) Uani 1 2 d S T P . .
O1 O 0.57709(18) 0.3830(2) 0.64330(17) 0.0345(5) Uani 1 1 d . . . . .
O2A O 0.4398(16) 0.3775(16) 0.5854(16) 0.036(3) Uani 0.44(5) 1 d . . . A 1
C1 C 0.4832(2) 0.3524(3) 0.6413(2) 0.0364(7) Uani 1 1 d . . . . .
C2B C 0.4137(11) 0.2533(17) 0.6871(14) 0.049(3) Uani 0.56(5) 1 d . . . A 2
H2BA H 0.358280 0.257037 0.715335 0.058 Uiso 0.56(5) 1 calc R . . A 2
H2BB H 0.384649 0.197706 0.645298 0.058 Uiso 0.56(5) 1 calc R . . A 2
O2B O 0.4414(15) 0.3970(17) 0.6023(14) 0.049(3) Uani 0.56(5) 1 d . . . A 2
C2A C 0.4159(11) 0.2772(16) 0.7112(16) 0.036(3) Uani 0.44(5) 1 d . . . A 1
H2AA H 0.397660 0.311786 0.754732 0.043 Uiso 0.44(5) 1 calc R . . A 1
H2AB H 0.353765 0.223289 0.685279 0.043 Uiso 0.44(5) 1 calc R . . A 1
O2W O 0.229(3) 0.238(3) 0.500000 0.080(11) Uiso 0.1667 2 d S T P . .
H1W H 0.621(5) 0.452(4) 0.543(4) 0.11(2) 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
Pr1 O3 2.553(4) 2_655 ?
Pr1 O3 2.553(4) 3_665 ?
Pr1 O3 2.553(4) . ?
Pr1 O1 2.469(2) 3_665 ?
Pr1 O1 2.469(2) 2_655 ?
Pr1 O1 2.469(2) 12_556 ?
Pr1 O1 2.469(2) . ?
Pr1 O1 2.469(2) 10_666 ?
Pr1 O1 2.469(2) 11_656 ?
Zn1 O1W 2.144(3) . ?
Zn1 O1W 2.144(3) 13_666 ?
Zn1 O2A 2.07(2) 13_666 ?
Zn1 O2A 2.07(2) 16_556 ?
Zn1 O2A 2.07(2) . ?
Zn1 O2A 2.07(2) 4_665 ?
Zn1 O2B 2.072(19) 4_665 ?
Zn1 O2B 2.072(19) 16_556 ?
Zn1 O2B 2.072(19) . ?
Zn1 O2B 2.072(19) 13_666 ?
O1W H1W 0.99(6) . ?
O3 C2B 1.416(14) 12_556 ?
O3 C2B 1.416(14) . ?
O3 C2A 1.410(15) 12_556 ?
O3 C2A 1.410(15) . ?
O1 C1 1.256(4) . ?
O2A C1 1.25(2) . ?
C1 C2B 1.507(16) . ?
C1 O2B 1.28(2) . ?
C1 C2A 1.523(17) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?

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
O3 Pr1 O3 120.0 2_655 . ?
O3 Pr1 O3 119.999(1) 2_655 3_665 ?
O3 Pr1 O3 120.0 3_665 . ?
O1 Pr1 O3 74.71(6) . 3_665 ?
O1 Pr1 O3 74.71(6) 2_655 . ?
O1 Pr1 O3 61.61(5) 2_655 2_655 ?
O1 Pr1 O3 61.61(6) . . ?
O1 Pr1 O3 74.71(6) 12_556 2_655 ?
O1 Pr1 O3 61.61(5) 11_656 2_655 ?
O1 Pr1 O3 137.66(7) . 2_655 ?
O1 Pr1 O3 61.61(6) 10_666 3_665 ?
O1 Pr1 O3 74.71(6) 3_665 2_655 ?
O1 Pr1 O3 137.66(7) 11_656 . ?
O1 Pr1 O3 74.71(6) 11_656 3_665 ?
O1 Pr1 O3 137.66(7) 3_665 . ?
O1 Pr1 O3 137.66(7) 2_655 3_665 ?
O1 Pr1 O3 74.71(6) 10_666 . ?
O1 Pr1 O3 137.66(7) 12_556 3_665 ?
O1 Pr1 O3 137.66(7) 10_666 2_655 ?
O1 Pr1 O3 61.61(5) 3_665 3_665 ?
O1 Pr1 O3 61.61(6) 12_556 . ?
O1 Pr1 O1 149.42(12) 11_656 . ?
O1 Pr1 O1 84.68(13) . 10_666 ?
O1 Pr1 O1 84.68(13) 11_656 3_665 ?
O1 Pr1 O1 80.91(10) 2_655 . ?
O1 Pr1 O1 80.91(10) 11_656 12_556 ?
O1 Pr1 O1 123.22(11) 12_556 . ?
O1 Pr1 O1 123.22(11) 3_665 10_666 ?
O1 Pr1 O1 80.91(10) 3_665 . ?
O1 Pr1 O1 123.22(11) 11_656 2_655 ?
O1 Pr1 O1 80.91(10) 11_656 10_666 ?
O1 Pr1 O1 84.68(13) 2_655 12_556 ?
O1 Pr1 O1 149.42(12) 2_655 10_666 ?
O1 Pr1 O1 149.42(12) 12_556 3_665 ?
O1 Pr1 O1 80.91(10) 12_556 10_666 ?
O1 Pr1 O1 80.91(10) 2_655 3_665 ?
O1W Zn1 O1W 180.0 . 13_666 ?
O2A Zn1 O1W 91.9(6) . . ?
O2A Zn1 O1W 91.9(6) 4_665 13_666 ?
O2A Zn1 O1W 88.1(6) . 13_666 ?
O2A Zn1 O1W 88.1(6) 16_556 13_666 ?
O2A Zn1 O1W 88.1(6) 4_665 . ?
O2A Zn1 O1W 91.9(6) 13_666 13_666 ?
O2A Zn1 O1W 88.1(6) 13_666 . ?
O2A Zn1 O1W 91.9(6) 16_556 . ?
O2A Zn1 O2A 101.6(13) 4_665 . ?
O2A Zn1 O2A 78.4(13) 16_556 . ?
O2A Zn1 O2A 78.4(13) 4_665 13_666 ?
O2A Zn1 O2A 180.0(10) 16_556 4_665 ?
O2A Zn1 O2A 101.6(13) 16_556 13_666 ?
O2A Zn1 O2A 180.0(10) 13_666 . ?
O2A Zn1 O2B 10.6(8) 13_666 13_666 ?
O2A Zn1 O2B 91.5(10) . 4_665 ?
O2A Zn1 O2B 169.4(8) 16_556 4_665 ?
O2A Zn1 O2B 169.4(8) . 13_666 ?
O2A Zn1 O2B 88.5(10) 4_665 13_666 ?
O2A Zn1 O2B 10.6(8) 16_556 16_556 ?
O2A Zn1 O2B 10.6(8) 4_665 4_665 ?
O2A Zn1 O2B 169.4(8) 4_665 16_556 ?
O2A Zn1 O2B 91.5(10) 16_556 13_666 ?
O2A Zn1 O2B 91.5(10) 13_666 16_556 ?
O2A Zn1 O2B 88.5(10) . 16_556 ?
O2A Zn1 O2B 88.5(10) 13_666 4_665 ?
O2B Zn1 O1W 94.9(5) . . ?
O2B Zn1 O1W 85.1(5) 4_665 . ?
O2B Zn1 O1W 85.1(5) 13_666 . ?
O2B Zn1 O1W 94.9(5) 16_556 . ?
Zn1 O1W H1W 91(4) . . ?
C2B O3 Pr1 122.6(6) . . ?
C2B O3 Pr1 122.6(6) 12_556 . ?
C2B O3 C2B 114.8(12) 12_556 . ?
C2A O3 Pr1 121.3(6) . . ?
C2A O3 Pr1 121.3(6) 12_556 . ?
C2A O3 C2B 20.6(8) 12_556 12_556 ?
C2A O3 C2B 112.1(5) . 12_556 ?
C2A O3 C2A 117.3(13) 12_556 . ?
C1 O1 Pr1 126.6(2) . . ?
C1 O2A Zn1 130.0(14) . . ?
O1 C1 C2B 117.0(6) . . ?
O1 C1 O2B 125.6(9) . . ?
O1 C1 C2A 118.0(6) . . ?
O2A C1 O1 125.1(10) . . ?
O2A C1 C2A 117.0(10) . . ?
O2B C1 C2B 117.3(9) . . ?
O3 C2B C1 108.2(10) . . ?
O3 C2B H2BA 110.1 . . ?
O3 C2B H2BB 110.1 . . ?
C1 C2B H2BA 110.1 . . ?
C1 C2B H2BB 110.1 . . ?
H2BA C2B H2BB 108.4 . . ?
C1 O2B Zn1 127.7(13) . . ?
O3 C2A C1 107.6(10) . . ?
O3 C2A H2AA 110.2 . . ?
O3 C2A H2AB 110.2 . . ?
C1 C2A H2AA 110.2 . . ?
C1 C2A H2AB 110.2 . . ?
H2AA C2A H2AB 108.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.802
####################################################################### 
# 
# 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_YbZnODA
_database_code_depnum_ccdc_archive 'CCDC 1851037'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.06(C384 H384 O480 Yb32 Zn32), 1(H6 O6 Zn1), 2(O)'
_chemical_formula_sum            'C24 H30 O38 Yb2 Zn3'
_chemical_formula_weight         1468.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Yb2 Zn3 C24 H36 O30'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   25.4808(7)
_cell_length_b                   25.4808(7)
_cell_length_c                   25.4808(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16543.9(14)
_cell_formula_units_Z            15.99936
_cell_measurement_reflns_used    5529
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.3230
_cell_measurement_theta_min      2.2490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.316
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-25 18 -18 0.0636
-28 15 -16 0.0644
-33 -12 7 0.0578
3 -27 23 0.0659
35 -4 7 0.0625
34 11 -5 0.0664
0 27 -23 0.0637
-24 18 20 0.0790
-36 0 -3 0.0674
-23 -17 -22 0.0662
2 -23 -27 0.0750
36 0 3 0.0562
1 -1 5 0.0690
0 1 -5 0.0732
-4 1 -5 0.0622
0 5 -1 0.0543
0 -5 1 0.0543
-5 5 -1 0.0543
0 1 5 0.0697

_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.109
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-25.3195 18.1456 -18.2036 -0.1562 -0.6519 0.7420
-28.2440 15.4665 -16.2442 -0.1336 -0.5580 0.8190
-33.0638 -12.1193 6.6957 0.1003 0.4174 0.9031
2.5906 -27.2174 23.4364 0.2314 0.9651 -0.1226
35.1411 -3.5107 6.8275 0.0326 0.1370 -0.9900
33.8199 10.6344 -5.3498 -0.0876 -0.3646 -0.9270
0.4280 27.4346 -23.2912 -0.2330 -0.9717 0.0385
-23.8688 18.3014 19.6287 -0.7781 0.1866 0.5998
-35.8023 0.0759 -3.0891 -0.0181 0.0043 0.9998
-22.8839 -16.7582 -21.9466 0.6939 -0.1664 0.7006
1.5719 -23.1324 -27.3496 0.9716 -0.2330 0.0408
35.8148 -0.2043 2.9376 0.0235 -0.0056 -0.9997
0.9918 -0.9952 4.9978 -0.0578 0.1258 -0.0405
0.0077 0.9948 -4.9970 0.0597 -0.1279 0.0128
-3.9900 0.9964 -5.0000 0.0522 -0.1196 0.1235
0.0046 4.9951 -0.9926 -0.0959 -0.1043 0.0003
-0.0046 -4.9951 0.9926 0.0959 0.1043 -0.0003
-4.9925 4.9970 -0.9963 -0.1052 -0.0940 0.1387
-0.0064 1.0036 4.9999 -0.1046 0.0951 -0.0138

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35754
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.495
_diffrn_reflns_theta_min         2.261
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00 103.00   1.00   10.00    --   31.12  57.00  60.00   54
  2  ω     21.00  48.00   1.00    5.00    --   -0.47 -37.00 150.00   27
  3  ω     68.00  95.00   1.00   10.00    --   31.12 178.00 -90.00   27
  4  ω     61.00 121.00   1.00   10.00    --   31.12 178.00-150.00   60
  5  ω     60.00 121.00   1.00   10.00    --   31.12 178.00 -30.00   61
  6  ω     95.00 122.00   1.00   10.00    --   31.12 178.00  60.00   27
  7  ω    -28.00  -1.00   1.00    5.00    --   -0.47 -37.00 150.00   27
  8  ω    -71.00 -38.00   1.00    5.00    --   -0.47 -37.00 150.00   33
  9  ω    -99.00  47.00   1.00   10.00    --  -32.06 -19.00  90.00  146
 10  ω    -82.00 -57.00   1.00    5.00    --   -0.47-178.00 -90.00   25
 11  ω    -95.00 -11.00   1.00   10.00    --  -32.06 -57.00 -90.00   84
 12  ω    -98.00 -37.00   1.00   10.00    --  -32.06 178.00 -90.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0018747000
_diffrn_orient_matrix_UB_12      -0.0224625000
_diffrn_orient_matrix_UB_13      -0.0164192000
_diffrn_orient_matrix_UB_21      -0.0020793000
_diffrn_orient_matrix_UB_22      -0.0164459000
_diffrn_orient_matrix_UB_23      0.0223103000
_diffrn_orient_matrix_UB_31      -0.0276946000
_diffrn_orient_matrix_UB_32      -0.0004556000
_diffrn_orient_matrix_UB_33      -0.0026973000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                801
_reflns_number_total             1049
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.913
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0142P)²+1087.6776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H1W(0.5) O2W(0.16667)
3.a Rotating group:
 O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_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
Zn1 Zn 0.750000 0.500000 0.750000 0.0204(3) Uani 1 6 d S T P . .
Yb1 Yb 0.750000 0.500000 0.500000 0.01990(16) Uani 1 6 d S T P . .
O3 O 0.81654(18) 0.500000 0.56654(18) 0.0271(14) Uani 1 2 d S T P . .
C1 C 0.7463(3) 0.4915(2) 0.6268(2) 0.0230(12) Uani 1 1 d . . . . .
O1 O 0.71924(19) 0.4915(2) 0.58570(19) 0.0325(12) Uani 1 1 d . . . . .
O2 O 0.7271(2) 0.4866(2) 0.67166(19) 0.0309(11) Uani 1 1 d . . . . .
C2 C 0.8050(3) 0.4973(4) 0.6202(3) 0.0367(17) Uani 1 1 d . . . . .
H2A H 0.816984 0.528992 0.637604 0.044 Uiso 1 1 calc R . . . .
H2B H 0.822849 0.467571 0.635817 0.044 Uiso 1 1 calc R . . . .
Zn2 Zn 0.625000 0.625000 0.625000 0.0388(7) Uani 1 12 d S T P . .
O1W O 0.7066(3) 0.625000 0.625000 0.055(2) Uani 1 2 d S T P . .
H1W H 0.717771 0.627584 0.593650 0.082 Uiso 0.5 1 d GR . . . .
O2W O 0.8318(10) 0.625000 0.625000 0.048(6) Uiso 0.3333 2 d S T P . .


_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
Zn1 O2 2.107(5) 145_666 ?
Zn1 O2 2.107(5) . ?
Zn1 O2 2.107(5) 102_756 ?
Zn1 O2 2.107(5) 180_557 ?
Zn1 O2 2.107(5) 36_654 ?
Zn1 O2 2.107(5) 54_465 ?
Yb1 O3 2.398(6) 31_654 ?
Yb1 O3 2.398(6) . ?
Yb1 O3 2.398(6) 82_546 ?
Yb1 O1 2.330(5) 22_564 ?
Yb1 O1 2.330(5) 82_546 ?
Yb1 O1 2.330(5) 31_654 ?
Yb1 O1 2.330(5) . ?
Yb1 O1 2.330(5) 85_446 ?
Yb1 O1 2.330(5) 43_655 ?
O3 C2 1.399(8) . ?
O3 C2 1.399(8) 22_564 ?
C1 O1 1.253(7) . ?
C1 O2 1.251(8) . ?
C1 C2 1.512(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
Zn2 O1W 2.080(8) 82_546 ?
Zn2 O1W 2.080(8) . ?
Zn2 O1W 2.080(8) 54_465 ?
Zn2 O1W 2.080(8) 9 ?
Zn2 O1W 2.080(8) 26_654 ?
Zn2 O1W 2.080(8) 5 ?
O1W H1W 0.8504 . ?
O1W H1W 0.8504(12) 52_465 ?

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 Zn1 O2 86.4(2) 145_666 180_557 ?
O2 Zn1 O2 180.0 54_465 102_756 ?
O2 Zn1 O2 86.4(2) 54_465 . ?
O2 Zn1 O2 93.6(2) 145_666 36_654 ?
O2 Zn1 O2 93.6(2) 180_557 . ?
O2 Zn1 O2 180.00(9) 180_557 36_654 ?
O2 Zn1 O2 86.4(2) 180_557 102_756 ?
O2 Zn1 O2 93.6(2) 145_666 54_465 ?
O2 Zn1 O2 180.0 145_666 . ?
O2 Zn1 O2 93.6(2) 180_557 54_465 ?
O2 Zn1 O2 86.4(2) 36_654 . ?
O2 Zn1 O2 86.4(2) 36_654 54_465 ?
O2 Zn1 O2 93.6(2) 102_756 . ?
O2 Zn1 O2 86.4(2) 145_666 102_756 ?
O2 Zn1 O2 93.6(2) 36_654 102_756 ?
O3 Yb1 O3 120.000(1) 31_654 82_546 ?
O3 Yb1 O3 120.0 . 31_654 ?
O3 Yb1 O3 120.0 . 82_546 ?
O1 Yb1 O3 72.32(12) 43_655 . ?
O1 Yb1 O3 136.77(14) . 82_546 ?
O1 Yb1 O3 72.32(12) 22_564 82_546 ?
O1 Yb1 O3 64.86(12) . . ?
O1 Yb1 O3 64.86(12) 82_546 82_546 ?
O1 Yb1 O3 72.32(12) 85_446 31_654 ?
O1 Yb1 O3 72.32(12) 82_546 . ?
O1 Yb1 O3 136.77(14) 82_546 31_654 ?
O1 Yb1 O3 64.86(12) 85_446 82_546 ?
O1 Yb1 O3 64.86(12) 31_654 31_654 ?
O1 Yb1 O3 72.32(12) 31_654 82_546 ?
O1 Yb1 O3 136.77(14) 22_564 31_654 ?
O1 Yb1 O3 136.77(14) 43_655 82_546 ?
O1 Yb1 O3 64.86(12) 43_655 31_654 ?
O1 Yb1 O3 72.31(12) . 31_654 ?
O1 Yb1 O3 136.77(14) 31_654 . ?
O1 Yb1 O3 64.86(12) 22_564 . ?
O1 Yb1 O3 136.77(14) 85_446 . ?
O1 Yb1 O1 144.6(2) 31_654 22_564 ?
O1 Yb1 O1 129.7(2) 22_564 . ?
O1 Yb1 O1 78.7(2) 82_546 31_654 ?
O1 Yb1 O1 78.7(2) 85_446 43_655 ?
O1 Yb1 O1 129.7(2) 85_446 82_546 ?
O1 Yb1 O1 144.6(2) 82_546 43_655 ?
O1 Yb1 O1 78.7(2) 31_654 . ?
O1 Yb1 O1 129.7(2) 31_654 43_655 ?
O1 Yb1 O1 86.5(3) 43_655 . ?
O1 Yb1 O1 78.7(2) 22_564 43_655 ?
O1 Yb1 O1 86.5(3) 82_546 22_564 ?
O1 Yb1 O1 144.6(2) 85_446 . ?
O1 Yb1 O1 78.7(2) 85_446 22_564 ?
O1 Yb1 O1 78.7(2) 82_546 . ?
O1 Yb1 O1 86.5(3) 85_446 31_654 ?
C2 O3 Yb1 122.8(4) 22_564 . ?
C2 O3 Yb1 122.8(4) . . ?
C2 O3 C2 114.3(7) . 22_564 ?
O1 C1 C2 116.9(6) . . ?
O2 C1 O1 123.3(6) . . ?
O2 C1 C2 119.9(6) . . ?
C1 O1 Yb1 126.7(5) . . ?
C1 O2 Zn1 137.9(4) . . ?
O3 C2 C1 108.7(5) . . ?
O3 C2 H2A 109.9 . . ?
O3 C2 H2B 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O1W Zn2 O1W 90.000(1) 82_546 54_465 ?
O1W Zn2 O1W 90.000(2) 9 . ?
O1W Zn2 O1W 180.0 5 54_465 ?
O1W Zn2 O1W 180.0 82_546 9 ?
O1W Zn2 O1W 90.000(2) 5 . ?
O1W Zn2 O1W 90.000(2) 82_546 26_654 ?
O1W Zn2 O1W 90.000(2) 26_654 54_465 ?
O1W Zn2 O1W 90.000(2) 9 26_654 ?
O1W Zn2 O1W 90.0 82_546 . ?
O1W Zn2 O1W 90.0 82_546 5 ?
O1W Zn2 O1W 180.0 26_654 . ?
O1W Zn2 O1W 90.000(1) 9 5 ?
O1W Zn2 O1W 90.0 54_465 . ?
O1W Zn2 O1W 90.000(1) 26_654 5 ?
O1W Zn2 O1W 90.0 9 54_465 ?
Zn2 O1W H1W 109.5 . . ?
Zn2 O1W H1W 109.52(4) . 52_465 ?
H1W O1W H1W 141.0 . 52_465 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.154
_oxdiff_exptl_absorpt_empirical_full_min 0.856
####################################################################### 
# 
# 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_mo_161024_SM_FI_NdZnODAdifActn
_database_code_depnum_ccdc_archive 'CCDC 1852120'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT417_mo_161024_SM_FI_NdZnODAdifActn 
;
PROBLEM: Short Inter D-H..H-D       H1W      ..H1W              1.31 Ang.
RESPONSE: This is not an intermolecular H-H distance but intermolecular in
a water molecule placed over a mirror plane.
;
_vrf_PLAT601_mo_161024_SM_FI_NdZnODAdifActn 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        482 Ang**3
RESPONSE: This compound is a MOF with large voids occupied by disordered
solvent molecules that were not modelled.
;
_vrf_PLAT250_mo_161024_SM_FI_NdZnODAdifActn 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.4 Note
RESPONSE: The small number of independent atoms and the special symmetry
positions of the majority of atoms make a couple of atoms with elongated
ellipsoids increase the average U3/U1 ratio above the normal value but
no errors are associated with this observation in this structure.
;
_vrf_PLAT480_mo_161024_SM_FI_NdZnODAdifActn 
;
PROBLEM: Long H...A H-Bond Reported H1W      ..O2B              2.65 Ang.
RESPONSE: This is one of the hydogen bonds that holds the crystallization
water molecules partially ordered over the walls of the channels observed
in the structure. Even though it is weak we think it is significant so
we have included it in the H-bond table.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H24 Nd1.33 O26.80 Zn2'
_chemical_formula_weight         968.21

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'
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      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   14.9346(7)
_cell_length_b                   14.9346(7)
_cell_length_c                   15.4921(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2992.5(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    119
_cell_measurement_theta_min      5.77
_cell_measurement_theta_max      25.57

_exptl_crystal_description       'hexagonal needle'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             1423
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.980
_shelx_estimated_absorpt_T_min   0.555
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5799
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and \j scans'
_diffrn_detector_area_resol_mean 10.83333
_diffrn_reflns_number            34167
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.065
_diffrn_reflns_theta_max         27.096
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1154
_reflns_number_gt                934
_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_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0624P)²+7.0974P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1154
_refine_ls_number_parameters     72
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.083
_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
Nd1 Nd 0.333333 0.666667 0.250000 0.0202(2) Uani 1 6 d S T P A .
C1 C 0.3514(3) 0.4820(3) 0.3596(3) 0.0385(9) Uani 1 1 d D . . . .
O1 O 0.3832(2) 0.5775(2) 0.35622(18) 0.0357(6) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.500000 0.500000 0.0232(3) Uani 1 4 d DS T P . .
O3 O 0.23527(15) 0.4705(3) 0.250000 0.0335(9) Uani 1 2 d DS T P . .
C2A C 0.2497(11) 0.4112(10) 0.3146(10) 0.042(3) Uani 0.51(2) 1 d D . P A 1
H2AA H 0.251781 0.353193 0.288571 0.051 Uiso 0.51(2) 1 calc R U P A 1
H2BA H 0.193211 0.384586 0.355777 0.051 Uiso 0.51(2) 1 calc R U P A 1
O2A O 0.3972(13) 0.4418(13) 0.3975(10) 0.039(3) Uani 0.51(2) 1 d D . P A 1
C2B C 0.2766(14) 0.4136(11) 0.2901(11) 0.042(3) Uani 0.49(2) 1 d D . P A 2
H2AB H 0.312499 0.394947 0.247886 0.051 Uiso 0.49(2) 1 calc R U P A 2
H2BB H 0.221593 0.350698 0.315462 0.051 Uiso 0.49(2) 1 calc R U P A 2
O2B O 0.3746(12) 0.4366(12) 0.4166(10) 0.039(3) Uani 0.49(2) 1 d D . P A 2
O1W O 0.4919(3) 0.3524(3) 0.500000 0.0319(8) Uani 1 2 d DS T P A .
H1W H 0.5316(16) 0.365(3) 0.4576(6) 0.048 Uiso 1 1 d D U . . .
O2WA O 0.764(3) -0.027(4) 0.500000 0.176(15) Uiso 0.31(2) 2 d S U . B 3
O2WB O 0.801(3) 0.067(3) 0.500000 0.176(15) Uiso 0.39(3) 2 d S U . C 4


_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 O1 2.455(3) 10_665 ?
Nd1 O1 2.455(3) . ?
Nd1 O1 2.455(3) 11 ?
Nd1 O1 2.455(3) 2_665 ?
Nd1 O1 2.455(3) 12_565 ?
Nd1 O1 2.455(3) 3_565 ?
Nd1 O3 2.537(4) 3_565 ?
Nd1 O3 2.537(4) 2_665 ?
Nd1 O3 2.537(4) . ?
C1 O2A 1.258(11) . ?
C1 O1 1.259(5) . ?
C1 O2B 1.262(11) . ?
C1 C2A 1.518(11) . ?
C1 C2B 1.520(11) . ?
Zn1 O2A 2.074(10) . ?
Zn1 O2A 2.074(10) 13_666 ?
Zn1 O2A 2.074(10) 16_556 ?
Zn1 O2A 2.074(10) 4_665 ?
Zn1 O2B 2.074(10) . ?
Zn1 O2B 2.074(10) 4_665 ?
Zn1 O2B 2.074(10) 13_666 ?
Zn1 O2B 2.074(10) 16_556 ?
Zn1 O1W 2.147(4) . ?
Zn1 O1W 2.147(4) 13_666 ?
O3 C2B 1.420(11) . ?
O3 C2B 1.420(11) 11 ?
O3 C2A 1.423(11) 11 ?
O3 C2A 1.423(11) . ?
C2A H2AA 0.9700 . ?
C2A H2BA 0.9700 . ?
C2B H2AB 0.9700 . ?
C2B H2BB 0.9700 . ?
O1W H1W 0.842(10) . ?
O1W H1W 0.842(10) 16_556 ?

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
O1 Nd1 O1 85.83(14) 10_665 . ?
O1 Nd1 O1 79.99(11) 10_665 11 ?
O1 Nd1 O1 123.94(13) . 11 ?
O1 Nd1 O1 123.94(13) 10_665 2_665 ?
O1 Nd1 O1 79.99(11) . 2_665 ?
O1 Nd1 O1 149.56(13) 11 2_665 ?
O1 Nd1 O1 79.99(11) 10_665 12_565 ?
O1 Nd1 O1 149.57(14) . 12_565 ?
O1 Nd1 O1 79.98(11) 11 12_565 ?
O1 Nd1 O1 85.83(14) 2_665 12_565 ?
O1 Nd1 O1 149.57(13) 10_665 3_565 ?
O1 Nd1 O1 79.99(11) . 3_565 ?
O1 Nd1 O1 85.83(14) 11 3_565 ?
O1 Nd1 O1 79.98(11) 2_665 3_565 ?
O1 Nd1 O1 123.94(13) 12_565 3_565 ?
O1 Nd1 O3 137.09(7) 10_665 3_565 ?
O1 Nd1 O3 137.09(7) . 3_565 ?
O1 Nd1 O3 74.78(7) 11 3_565 ?
O1 Nd1 O3 74.78(7) 2_665 3_565 ?
O1 Nd1 O3 61.97(6) 12_565 3_565 ?
O1 Nd1 O3 61.97(6) 3_565 3_565 ?
O1 Nd1 O3 61.97(6) 10_665 2_665 ?
O1 Nd1 O3 74.78(7) . 2_665 ?
O1 Nd1 O3 137.09(7) 11 2_665 ?
O1 Nd1 O3 61.97(6) 2_665 2_665 ?
O1 Nd1 O3 74.78(7) 12_565 2_665 ?
O1 Nd1 O3 137.09(7) 3_565 2_665 ?
O3 Nd1 O3 120.0 3_565 2_665 ?
O1 Nd1 O3 74.78(7) 10_665 . ?
O1 Nd1 O3 61.97(6) . . ?
O1 Nd1 O3 61.97(6) 11 . ?
O1 Nd1 O3 137.09(7) 2_665 . ?
O1 Nd1 O3 137.09(7) 12_565 . ?
O1 Nd1 O3 74.78(7) 3_565 . ?
O3 Nd1 O3 120.0 3_565 . ?
O3 Nd1 O3 120.000(1) 2_665 . ?
O2A C1 O1 125.0(8) . . ?
O1 C1 O2B 126.1(8) . . ?
O2A C1 C2A 118.4(10) . . ?
O1 C1 C2A 116.7(6) . . ?
O1 C1 C2B 117.7(6) . . ?
O2B C1 C2B 116.2(9) . . ?
C1 O1 Nd1 126.7(2) . . ?
O2A Zn1 O2A 180.0 . 13_666 ?
O2A Zn1 O2A 100.0(12) . 16_556 ?
O2A Zn1 O2A 80.0(11) 13_666 16_556 ?
O2A Zn1 O2A 80.0(11) . 4_665 ?
O2A Zn1 O2A 100.0(12) 13_666 4_665 ?
O2A Zn1 O2A 180.0 16_556 4_665 ?
O2A Zn1 O2B 91.4(7) . 4_665 ?
O2A Zn1 O2B 88.6(7) 13_666 4_665 ?
O2A Zn1 O2B 168.2(9) 16_556 4_665 ?
O2A Zn1 O2B 11.8(9) 4_665 4_665 ?
O2A Zn1 O2B 168.2(9) . 13_666 ?
O2A Zn1 O2B 11.8(9) 13_666 13_666 ?
O2A Zn1 O2B 91.4(7) 16_556 13_666 ?
O2A Zn1 O2B 88.6(7) 4_665 13_666 ?
O2A Zn1 O2B 88.6(7) . 16_556 ?
O2A Zn1 O2B 91.4(7) 13_666 16_556 ?
O2A Zn1 O2B 11.8(9) 16_556 16_556 ?
O2A Zn1 O2B 168.2(9) 4_665 16_556 ?
O2A Zn1 O1W 85.4(4) . . ?
O2A Zn1 O1W 94.6(4) 13_666 . ?
O2A Zn1 O1W 85.4(4) 16_556 . ?
O2A Zn1 O1W 94.6(4) 4_665 . ?
O2B Zn1 O1W 87.5(5) . . ?
O2B Zn1 O1W 92.5(5) 4_665 . ?
O2B Zn1 O1W 92.5(5) 13_666 . ?
O2B Zn1 O1W 87.5(5) 16_556 . ?
O2A Zn1 O1W 94.6(4) . 13_666 ?
O2A Zn1 O1W 85.4(4) 13_666 13_666 ?
O2A Zn1 O1W 94.6(4) 16_556 13_666 ?
O2A Zn1 O1W 85.4(4) 4_665 13_666 ?
O2B Zn1 O1W 92.5(5) . 13_666 ?
O2B Zn1 O1W 87.5(5) 4_665 13_666 ?
O2B Zn1 O1W 87.5(5) 13_666 13_666 ?
O2B Zn1 O1W 92.5(5) 16_556 13_666 ?
O1W Zn1 O1W 180.0(2) . 13_666 ?
C2A O3 C2A 114.7(10) 11 . ?
C2B O3 Nd1 121.2(6) . . ?
C2B O3 Nd1 121.2(6) 11 . ?
C2A O3 Nd1 122.6(5) 11 . ?
C2A O3 Nd1 122.6(5) . . ?
O3 C2A C1 107.4(8) . . ?
O3 C2A H2AA 110.2 . . ?
C1 C2A H2AA 110.2 . . ?
O3 C2A H2BA 110.2 . . ?
C1 C2A H2BA 110.2 . . ?
H2AA C2A H2BA 108.5 . . ?
C1 O2A Zn1 128.5(11) . . ?
O3 C2B C1 107.5(8) . . ?
O3 C2B H2AB 110.2 . . ?
C1 C2B H2AB 110.2 . . ?
O3 C2B H2BB 110.2 . . ?
C1 C2B H2BB 110.2 . . ?
H2AB C2B H2BB 108.5 . . ?
C1 O2B Zn1 128.2(11) . . ?
Zn1 O1W H1W 96(3) . . ?
Zn1 O1W H1W 96(3) . 16_556 ?
H1W O1W H1W 103(3) . 16_556 ?

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
O2A C1 O1 Nd1 159.0(11) . . . . ?
O2B C1 O1 Nd1 -177.1(12) . . . . ?
C2A C1 O1 Nd1 -21.3(10) . . . . ?
C2B C1 O1 Nd1 1.8(11) . . . . ?
C2A O3 C2A C1 162.2(16) 11 . . . ?
Nd1 O3 C2A C1 -17.8(16) . . . . ?
O2A C1 C2A O3 -156.6(16) . . . . ?
O1 C1 C2A O3 23.7(16) . . . . ?
O1 C1 O2A Zn1 25(2) . . . . ?
C2A C1 O2A Zn1 -154.4(16) . . . . ?
C2B O3 C2B C1 -154.8(17) 11 . . . ?
Nd1 O3 C2B C1 25.2(17) . . . . ?
O1 C1 C2B O3 -17.1(17) . . . . ?
O2B C1 C2B O3 161.8(16) . . . . ?
O1 C1 O2B Zn1 -20(2) . . . . ?
C2B C1 O2B Zn1 161.3(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1W O1 0.842(10) 1.932(14) 2.755(3) 166(4) 4_665 yes
O1W H1W O2B^b 0.842(10) 2.65(5) 3.049(16) 111(4) 4_665 yes

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.120


_exptl_crystal_preparation       Luminescent
